From fa7eaf7f97183807e34ab4e4a8766b3caf725d9a Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Fri, 24 Apr 2020 12:15:56 -0500 Subject: [PATCH 001/271] edited depencies again --- rlmm/environment/actions.py | 5 +- rlmm/environment/openmmEnv.py | 4 +- rlmm/environment/openmmWrapper.py | 23 +- rlmm/environment/systemloader.py | 99 +- rlmm/resources/adrp_apo.pdb | 2506 +++++++++++++++++++++++++++++ rlmm/resources/lig.mol2 | 113 ++ rlmm/tests/test_config.yaml | 9 +- rlmm/tests/test_env.py | 5 +- 8 files changed, 2750 insertions(+), 14 deletions(-) create mode 100644 rlmm/resources/adrp_apo.pdb create mode 100644 rlmm/resources/lig.mol2 diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index a9fe977..42cd434 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -6,7 +6,8 @@ class EuclidanActionSpace: class Config(Config): def __init__(self, configs): - pass + self.ligand_only = configs['ligand_only'] + self.minimize = configs['minimize'] def get_obj(self): return EuclidanActionSpace(self) @@ -15,7 +16,7 @@ def __init__(self, config: Config): self.config = config def apply_action_simulation(self, action, simulation): - simulation.translate(*action) + simulation.translate(*action, ligand_only=self.config.ligand_only, minimize=self.config.minimize) def get_gym_space(self): return spaces.Discrete(2) diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index 312e718..3c705d4 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -56,14 +56,14 @@ def get_obs(self): out = self.obs_processor(coords) return out - def step(self, *action): + def step(self, action, sim_steps=10): """ :param action: :return: """ self.action.apply_action_simulation(action, self.openmm_simulation) - self.openmm_simulation.run(1) + self.openmm_simulation.run(sim_steps) obs = self.get_obs() diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 17caa76..a940f87 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -55,7 +55,7 @@ def __init__(self, config_: Config): # equilibrate for 100 steps self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) - def translate(self, x, y, z, minimize=True): + def translate(self, x, y, z, ligand_only=None, minimize=True): """ :param x: @@ -65,7 +65,11 @@ def translate(self, x, y, z, minimize=True): """ pos = self.simulation.context.getState(getPositions=True, getVelocities=True) pos = pos.getPositions(asNumpy=True) - # pos[5082:5125] += np.array([x, y, z]) * unit.angstrom + + if ligand_only is None: + pos += np.array([x, y, z]) * unit.angstrom + else: + pos[ligand_only] += np.array([x, y, z]) * unit.angstrom if minimize: self.simulation.minimizeEnergy() @@ -85,13 +89,22 @@ def get_coordinates(self): """ return self.simulation.context.getState(getPositions=True).getPositions(asNumpy=True) - def get_pdb(self): + def get_pdb(self, file_name=None): """ :return: """ - output = StringIO() + if file_name is None: + output = StringIO() + else: + output = open(file_name, 'w') + app.PDBFile.writeFile(self.simulation.topology, self.simulation.context.getState(getPositions=True).getPositions(), file=output) - return output.getvalue() + if file_name is None: + return output.getvalue() + else: + output.close() + return True + diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index c72b7cd..614554d 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -1,9 +1,14 @@ from abc import ABC, abstractmethod - +from simtk import openmm, unit from simtk.openmm import app from rlmm.utils.config import Config +from openforcefield.topology import Molecule +from pdbfixer import PDBFixer +from rdkit import Chem +from openmmforcefields.generators import SystemGenerator +from pymol import cmd class AbstractSystemLoader(ABC): @@ -34,6 +39,98 @@ def get_system(self, **params): """ pass +class PDBLigandSystemBuilder(AbstractSystemLoader): + class Config(Config): + __slots__ = ['pdb_file_name', 'ligand_file_name'] + + def __init__(self, config_dict): + self.pdb_file_name = config_dict['pdb_file_name'] + self.ligand_file_name = config_dict['ligand_file_name'] + self.ligand_smiles = config_dict['ligand_smiles'] + + def get_obj(self): + return PDBLigandSystemBuilder(self) + + def __init__(self, config_: Config): + + super().__init__(config_) + self.config = config_ + + fixer = PDBFixer(self.config.pdb_file_name) + fixer.findMissingResidues() + fixer.findNonstandardResidues() + fixer.replaceNonstandardResidues() + fixer.removeHeterogens(True) + fixer.findMissingAtoms() + fixer.addMissingAtoms() + fixer.addMissingHydrogens(7.0) + + self.config.pdb_file_name = self.config.pdb_file_name.split(".")[0] + "_fixed.pdb" + with open(self.config.pdb_file_name, 'w') as f: + app.PDBFile.writeFile(fixer.topology, fixer.positions,f) + + cmd.reinitialize() + cmd.load(self.config.pdb_file_name) + cmd.load(self.config.ligand_file_name, "UNL") + cmd.do("alter UNL, resn='UNL'") + self.config.pdb_file_name = self.config.pdb_file_name.split(".")[0] + "_com.pdb" + cmd.do("save {}".format(self.config.pdb_file_name)) + + def get_mobile(self): + return len(self.pdb.positions) + + def get_system(self, params): + """ + + :param params: + :return: + """ + self.pdb = app.PDBFile(self.config.pdb_file_name) + self.mol = Molecule.from_smiles(self.config.ligand_smiles) + + protein_forcefield = 'amber14/protein.ff14SB.xml' + small_molecule_forcefield = 'openff-1.1.0' + solvation_forcefield = 'amber14/tip3p.xml' + + forcefields = [protein_forcefield, solvation_forcefield] + openmm_system_generator = SystemGenerator(forcefields=forcefields, + molecules=[self.mol], + small_molecule_forcefield=small_molecule_forcefield) + + topology, positions = self.pdb.topology, self.pdb.positions + modeller = app.Modeller(topology, positions) + self.system = openmm_system_generator.create_system(modeller.topology) + return self.system + + def get_ligand_pos(self): + from io import StringIO + output = StringIO() + app.PDBFile.writeFile(self.get_topology(), + self.get_positions(), + file=output) + pdb = output.getvalue() + poss = [] + for line in pdb.split("\n"): + if "UNL" in line and (not 'TER' in line): + posn = int(line.split(" ")[1]) + print(posn) + poss.append(posn - 1) + return poss + + + def get_topology(self): + """ + + :return: + """ + return self.pdb.topology + + def get_positions(self): + """ + + :return: + """ + return self.pdb.positions class PDBSystemLoader(AbstractSystemLoader): class Config(Config): diff --git a/rlmm/resources/adrp_apo.pdb b/rlmm/resources/adrp_apo.pdb new file mode 100644 index 0000000..bf16af5 --- /dev/null +++ b/rlmm/resources/adrp_apo.pdb @@ -0,0 +1,2506 @@ +ATOM 1 N ASN A 4 -5.480 -13.921 -2.952 1.00 44.10 N +ATOM 2 CA ASN A 4 -5.031 -12.563 -3.243 1.00 37.01 C +ATOM 3 C ASN A 4 -4.119 -12.039 -2.130 1.00 40.81 C +ATOM 4 O ASN A 4 -4.462 -11.079 -1.451 1.00 45.17 O +ATOM 5 CB ASN A 4 -6.233 -11.630 -3.428 1.00 33.87 C +ATOM 6 CG ASN A 4 -7.141 -12.055 -4.582 1.00 34.05 C +ATOM 7 ND2 ASN A 4 -8.424 -12.246 -4.289 1.00 38.65 N +ATOM 8 OD1 ASN A 4 -6.692 -12.217 -5.715 1.00 24.35 O +ATOM 9 H ASN A 4 -6.181 -14.032 -2.248 1.00 20.00 H +ATOM 10 HA ASN A 4 -4.456 -12.569 -4.181 1.00 20.00 H +ATOM 11 HB2 ASN A 4 -6.823 -11.628 -2.499 1.00 20.00 H +ATOM 12 HB3 ASN A 4 -5.862 -10.614 -3.629 1.00 20.00 H +ATOM 13 HD21 ASN A 4 -9.063 -12.532 -5.003 1.00 20.00 H +ATOM 14 HD22 ASN A 4 -8.750 -12.104 -3.354 1.00 20.00 H +ATOM 15 N SER A 5 -2.954 -12.669 -1.958 1.00 46.83 N +ATOM 16 CA SER A 5 -2.015 -12.321 -0.887 1.00 42.67 C +ATOM 17 C SER A 5 -0.828 -11.555 -1.475 1.00 35.19 C +ATOM 18 O SER A 5 0.247 -12.102 -1.724 1.00 37.29 O +ATOM 19 CB SER A 5 -1.568 -13.582 -0.150 1.00 49.61 C +ATOM 20 OG SER A 5 -1.379 -14.663 -1.051 1.00 49.96 O +ATOM 21 H SER A 5 -2.712 -13.409 -2.586 1.00 20.00 H +ATOM 22 HA SER A 5 -2.523 -11.664 -0.166 1.00 20.00 H +ATOM 23 HB2 SER A 5 -0.620 -13.377 0.369 1.00 20.00 H +ATOM 24 HB3 SER A 5 -2.337 -13.859 0.586 1.00 20.00 H +ATOM 25 HG SER A 5 -0.451 -14.776 -1.221 1.00 20.00 H +ATOM 26 N PHE A 6 -1.029 -10.252 -1.674 1.00 31.39 N +ATOM 27 CA PHE A 6 -0.056 -9.397 -2.349 1.00 27.29 C +ATOM 28 C PHE A 6 0.914 -8.784 -1.344 1.00 29.75 C +ATOM 29 O PHE A 6 0.497 -8.029 -0.459 1.00 32.48 O +ATOM 30 CB PHE A 6 -0.762 -8.276 -3.110 1.00 23.26 C +ATOM 31 CG PHE A 6 -1.591 -8.746 -4.264 1.00 23.25 C +ATOM 32 CD1 PHE A 6 -1.016 -8.936 -5.503 1.00 22.68 C +ATOM 33 CD2 PHE A 6 -2.950 -8.972 -4.116 1.00 24.55 C +ATOM 34 CE1 PHE A 6 -1.783 -9.363 -6.580 1.00 25.18 C +ATOM 35 CE2 PHE A 6 -3.716 -9.395 -5.185 1.00 25.12 C +ATOM 36 CZ PHE A 6 -3.129 -9.588 -6.416 1.00 24.20 C +ATOM 37 H PHE A 6 -1.881 -9.843 -1.348 1.00 20.00 H +ATOM 38 HA PHE A 6 0.520 -9.998 -3.068 1.00 20.00 H +ATOM 39 HB2 PHE A 6 -1.419 -7.743 -2.407 1.00 20.00 H +ATOM 40 HB3 PHE A 6 0.003 -7.584 -3.493 1.00 20.00 H +ATOM 41 HD1 PHE A 6 0.040 -8.751 -5.637 1.00 20.00 H +ATOM 42 HD2 PHE A 6 -3.416 -8.816 -3.154 1.00 20.00 H +ATOM 43 HE1 PHE A 6 -1.322 -9.518 -7.544 1.00 20.00 H +ATOM 44 HE2 PHE A 6 -4.773 -9.574 -5.056 1.00 20.00 H +ATOM 45 HZ PHE A 6 -3.727 -9.916 -7.253 1.00 20.00 H +ATOM 46 N SER A 7 2.206 -9.052 -1.512 1.00 20.76 N +ATOM 47 CA SER A 7 3.211 -8.512 -0.604 1.00 18.64 C +ATOM 48 C SER A 7 4.257 -7.719 -1.377 1.00 18.82 C +ATOM 49 O SER A 7 4.518 -7.982 -2.556 1.00 21.72 O +ATOM 50 CB SER A 7 3.892 -9.624 0.204 1.00 26.88 C +ATOM 51 OG SER A 7 4.677 -10.439 -0.639 1.00 31.41 O +ATOM 52 H SER A 7 2.493 -9.633 -2.273 1.00 20.00 H +ATOM 53 HA SER A 7 2.721 -7.829 0.105 1.00 20.00 H +ATOM 54 HB2 SER A 7 4.537 -9.171 0.971 1.00 20.00 H +ATOM 55 HB3 SER A 7 3.122 -10.242 0.690 1.00 20.00 H +ATOM 56 HG SER A 7 4.767 -11.302 -0.252 1.00 20.00 H +ATOM 57 N GLY A 8 4.833 -6.717 -0.711 1.00 19.58 N +ATOM 58 CA GLY A 8 5.896 -5.925 -1.297 1.00 17.49 C +ATOM 59 C GLY A 8 5.463 -4.802 -2.211 1.00 17.25 C +ATOM 60 O GLY A 8 6.308 -4.264 -2.935 1.00 19.22 O +ATOM 61 H GLY A 8 4.523 -6.507 0.216 1.00 20.00 H +ATOM 62 HA2 GLY A 8 6.478 -5.483 -0.475 1.00 20.00 H +ATOM 63 HA3 GLY A 8 6.538 -6.603 -1.878 1.00 20.00 H +ATOM 64 N TYR A 9 4.191 -4.409 -2.189 1.00 15.86 N +ATOM 65 CA TYR A 9 3.688 -3.369 -3.079 1.00 14.97 C +ATOM 66 C TYR A 9 3.744 -1.990 -2.432 1.00 15.51 C +ATOM 67 O TYR A 9 3.420 -1.825 -1.255 1.00 18.53 O +ATOM 68 CB TYR A 9 2.250 -3.681 -3.504 1.00 14.30 C +ATOM 69 CG TYR A 9 2.178 -4.781 -4.545 1.00 13.89 C +ATOM 70 CD1 TYR A 9 2.361 -6.112 -4.185 1.00 14.76 C +ATOM 71 CD2 TYR A 9 1.972 -4.486 -5.893 1.00 15.06 C +ATOM 72 CE1 TYR A 9 2.321 -7.128 -5.142 1.00 17.68 C +ATOM 73 CE2 TYR A 9 1.929 -5.492 -6.855 1.00 15.05 C +ATOM 74 CZ TYR A 9 2.105 -6.813 -6.466 1.00 15.62 C +ATOM 75 OH TYR A 9 2.075 -7.830 -7.396 1.00 15.88 O +ATOM 76 H TYR A 9 3.561 -4.840 -1.543 1.00 20.00 H +ATOM 77 HA TYR A 9 4.311 -3.345 -3.985 1.00 20.00 H +ATOM 78 HB2 TYR A 9 1.681 -3.997 -2.617 1.00 20.00 H +ATOM 79 HB3 TYR A 9 1.800 -2.769 -3.923 1.00 20.00 H +ATOM 80 HD1 TYR A 9 2.537 -6.363 -3.149 1.00 20.00 H +ATOM 81 HD2 TYR A 9 1.843 -3.457 -6.196 1.00 20.00 H +ATOM 82 HE1 TYR A 9 2.459 -8.157 -4.846 1.00 20.00 H +ATOM 83 HE2 TYR A 9 1.760 -5.247 -7.893 1.00 20.00 H +ATOM 84 HH TYR A 9 2.212 -8.663 -6.960 1.00 20.00 H +ATOM 85 N LEU A 10 4.129 -1.002 -3.234 1.00 14.68 N +ATOM 86 CA LEU A 10 4.070 0.401 -2.856 1.00 15.29 C +ATOM 87 C LEU A 10 2.666 0.927 -3.123 1.00 15.67 C +ATOM 88 O LEU A 10 2.091 0.668 -4.186 1.00 17.54 O +ATOM 89 CB LEU A 10 5.094 1.182 -3.675 1.00 18.76 C +ATOM 90 CG LEU A 10 5.145 2.690 -3.505 1.00 25.30 C +ATOM 91 CD1 LEU A 10 5.787 3.026 -2.184 1.00 30.30 C +ATOM 92 CD2 LEU A 10 5.911 3.296 -4.654 1.00 21.44 C +ATOM 93 H LEU A 10 4.476 -1.235 -4.142 1.00 20.00 H +ATOM 94 HA LEU A 10 4.301 0.515 -1.787 1.00 20.00 H +ATOM 95 HB2 LEU A 10 6.088 0.790 -3.415 1.00 20.00 H +ATOM 96 HB3 LEU A 10 4.887 0.980 -4.736 1.00 20.00 H +ATOM 97 HG LEU A 10 4.118 3.083 -3.514 1.00 20.00 H +ATOM 98 HD11 LEU A 10 5.824 4.118 -2.061 1.00 20.00 H +ATOM 99 HD12 LEU A 10 5.197 2.585 -1.367 1.00 20.00 H +ATOM 100 HD13 LEU A 10 6.809 2.620 -2.159 1.00 20.00 H +ATOM 101 HD21 LEU A 10 5.950 4.389 -4.534 1.00 20.00 H +ATOM 102 HD22 LEU A 10 6.934 2.892 -4.666 1.00 20.00 H +ATOM 103 HD23 LEU A 10 5.408 3.049 -5.601 1.00 20.00 H +ATOM 104 N LYS A 11 2.111 1.655 -2.158 0.45 17.67 N +ATOM 105 CA LYS A 11 0.782 2.232 -2.316 0.45 17.23 C +ATOM 106 C LYS A 11 0.894 3.555 -3.064 0.45 18.05 C +ATOM 107 O LYS A 11 1.547 4.489 -2.586 0.45 20.68 O +ATOM 108 CB LYS A 11 0.127 2.436 -0.951 0.45 19.53 C +ATOM 109 CG LYS A 11 -1.287 3.010 -1.013 0.45 22.96 C +ATOM 110 CD LYS A 11 -1.866 3.192 0.383 0.45 27.02 C +ATOM 111 CE LYS A 11 -3.328 3.624 0.343 0.45 28.07 C +ATOM 112 NZ LYS A 11 -4.236 2.545 -0.154 0.45 22.68 N1+ +ATOM 113 H LYS A 11 2.615 1.809 -1.308 0.45 20.00 H +ATOM 114 HA LYS A 11 0.154 1.548 -2.906 0.45 20.00 H +ATOM 115 HB2 LYS A 11 0.082 1.462 -0.441 0.45 20.00 H +ATOM 116 HB3 LYS A 11 0.754 3.126 -0.368 0.45 20.00 H +ATOM 117 HG2 LYS A 11 -1.257 3.986 -1.519 0.45 20.00 H +ATOM 118 HG3 LYS A 11 -1.930 2.322 -1.582 0.45 20.00 H +ATOM 119 HD2 LYS A 11 -1.792 2.238 0.925 0.45 20.00 H +ATOM 120 HD3 LYS A 11 -1.283 3.960 0.912 0.45 20.00 H +ATOM 121 HE2 LYS A 11 -3.640 3.905 1.360 0.45 20.00 H +ATOM 122 HE3 LYS A 11 -3.419 4.495 -0.323 0.45 20.00 H +ATOM 123 HZ1 LYS A 11 -5.183 2.779 0.064 0.45 20.00 H +ATOM 124 HZ2 LYS A 11 -4.135 2.455 -1.145 0.45 20.00 H +ATOM 125 HZ3 LYS A 11 -3.997 1.679 0.286 0.45 20.00 H +ATOM 126 N LEU A 12 0.259 3.637 -4.233 1.00 15.82 N +ATOM 127 CA LEU A 12 0.221 4.889 -4.989 1.00 15.60 C +ATOM 128 C LEU A 12 -1.019 5.704 -4.647 1.00 17.81 C +ATOM 129 O LEU A 12 -0.932 6.913 -4.423 1.00 19.78 O +ATOM 130 CB LEU A 12 0.266 4.620 -6.500 1.00 14.85 C +ATOM 131 CG LEU A 12 1.530 3.925 -7.022 1.00 14.86 C +ATOM 132 CD1 LEU A 12 1.438 3.719 -8.541 1.00 18.32 C +ATOM 133 CD2 LEU A 12 2.758 4.716 -6.636 1.00 19.20 C +ATOM 134 H LEU A 12 -0.200 2.828 -4.600 1.00 20.00 H +ATOM 135 HA LEU A 12 1.105 5.488 -4.726 1.00 20.00 H +ATOM 136 HB2 LEU A 12 -0.596 3.986 -6.755 1.00 20.00 H +ATOM 137 HB3 LEU A 12 0.176 5.587 -7.017 1.00 20.00 H +ATOM 138 HG LEU A 12 1.594 2.934 -6.548 1.00 20.00 H +ATOM 139 HD11 LEU A 12 2.350 3.220 -8.900 1.00 20.00 H +ATOM 140 HD12 LEU A 12 0.563 3.094 -8.774 1.00 20.00 H +ATOM 141 HD13 LEU A 12 1.334 4.695 -9.038 1.00 20.00 H +ATOM 142 HD21 LEU A 12 3.657 4.208 -7.016 1.00 20.00 H +ATOM 143 HD22 LEU A 12 2.696 5.725 -7.071 1.00 20.00 H +ATOM 144 HD23 LEU A 12 2.815 4.792 -5.540 1.00 20.00 H +ATOM 145 N THR A 13 -2.180 5.052 -4.624 1.00 18.05 N +ATOM 146 CA THR A 13 -3.447 5.681 -4.285 1.00 17.53 C +ATOM 147 C THR A 13 -4.232 4.721 -3.402 1.00 21.19 C +ATOM 148 O THR A 13 -3.754 3.635 -3.049 1.00 24.97 O +ATOM 149 CB THR A 13 -4.269 6.044 -5.531 1.00 18.35 C +ATOM 150 CG2 THR A 13 -3.450 6.851 -6.534 1.00 22.32 C +ATOM 151 OG1 THR A 13 -4.716 4.841 -6.158 1.00 18.86 O +ATOM 152 H THR A 13 -2.181 4.078 -4.852 1.00 20.00 H +ATOM 153 HA THR A 13 -3.257 6.603 -3.716 1.00 20.00 H +ATOM 154 HB THR A 13 -5.133 6.647 -5.216 1.00 20.00 H +ATOM 155 HG1 THR A 13 -5.597 4.965 -6.490 1.00 20.00 H +ATOM 156 HG21 THR A 13 -4.073 7.090 -7.409 1.00 20.00 H +ATOM 157 HG22 THR A 13 -3.108 7.784 -6.062 1.00 20.00 H +ATOM 158 HG23 THR A 13 -2.579 6.261 -6.855 1.00 20.00 H +ATOM 159 N ASP A 14 -5.462 5.115 -3.075 1.00 21.88 N +ATOM 160 CA ASP A 14 -6.314 4.285 -2.233 1.00 29.45 C +ATOM 161 C ASP A 14 -6.560 2.904 -2.833 1.00 25.24 C +ATOM 162 O ASP A 14 -6.833 1.953 -2.093 1.00 28.15 O +ATOM 163 CB ASP A 14 -7.645 4.987 -1.989 1.00 32.35 C +ATOM 164 CG ASP A 14 -7.826 5.387 -0.547 1.00 50.66 C +ATOM 165 OD1 ASP A 14 -7.851 4.486 0.322 1.00 57.84 O +ATOM 166 OD2 ASP A 14 -7.920 6.603 -0.283 1.00 54.61 O1- +ATOM 167 H ASP A 14 -5.805 5.992 -3.412 1.00 20.00 H +ATOM 168 HA ASP A 14 -5.821 4.147 -1.259 1.00 20.00 H +ATOM 169 HB2 ASP A 14 -7.688 5.891 -2.615 1.00 20.00 H +ATOM 170 HB3 ASP A 14 -8.461 4.306 -2.272 1.00 20.00 H +ATOM 171 N ASN A 15 -6.475 2.765 -4.160 1.00 19.18 N +ATOM 172 CA ASN A 15 -6.779 1.494 -4.799 1.00 19.06 C +ATOM 173 C ASN A 15 -5.735 1.024 -5.804 1.00 18.28 C +ATOM 174 O ASN A 15 -5.954 -0.012 -6.452 1.00 17.91 O +ATOM 175 CB ASN A 15 -8.146 1.566 -5.492 1.00 18.53 C +ATOM 176 CG ASN A 15 -8.161 2.547 -6.640 1.00 18.84 C +ATOM 177 ND2 ASN A 15 -8.330 2.035 -7.855 1.00 17.50 N +ATOM 178 OD1 ASN A 15 -8.025 3.755 -6.442 1.00 24.71 O +ATOM 179 H ASN A 15 -6.199 3.545 -4.721 1.00 20.00 H +ATOM 180 HA ASN A 15 -6.851 0.724 -4.016 1.00 20.00 H +ATOM 181 HB2 ASN A 15 -8.399 0.567 -5.878 1.00 20.00 H +ATOM 182 HB3 ASN A 15 -8.900 1.876 -4.753 1.00 20.00 H +ATOM 183 HD21 ASN A 15 -8.350 2.637 -8.653 1.00 20.00 H +ATOM 184 HD22 ASN A 15 -8.437 1.048 -7.971 1.00 20.00 H +ATOM 185 N VAL A 16 -4.611 1.723 -5.957 1.00 13.74 N +ATOM 186 CA VAL A 16 -3.582 1.335 -6.924 1.00 16.20 C +ATOM 187 C VAL A 16 -2.257 1.133 -6.201 1.00 17.07 C +ATOM 188 O VAL A 16 -1.779 2.036 -5.497 1.00 16.10 O +ATOM 189 CB VAL A 16 -3.419 2.364 -8.058 1.00 14.53 C +ATOM 190 CG1 VAL A 16 -2.331 1.899 -9.030 1.00 18.55 C +ATOM 191 CG2 VAL A 16 -4.738 2.563 -8.797 1.00 16.86 C +ATOM 192 H VAL A 16 -4.466 2.537 -5.395 1.00 20.00 H +ATOM 193 HA VAL A 16 -3.870 0.376 -7.380 1.00 20.00 H +ATOM 194 HB VAL A 16 -3.112 3.324 -7.618 1.00 20.00 H +ATOM 195 HG11 VAL A 16 -2.220 2.638 -9.837 1.00 20.00 H +ATOM 196 HG12 VAL A 16 -1.377 1.798 -8.491 1.00 20.00 H +ATOM 197 HG13 VAL A 16 -2.614 0.927 -9.460 1.00 20.00 H +ATOM 198 HG21 VAL A 16 -4.600 3.300 -9.602 1.00 20.00 H +ATOM 199 HG22 VAL A 16 -5.064 1.605 -9.229 1.00 20.00 H +ATOM 200 HG23 VAL A 16 -5.501 2.927 -8.093 1.00 20.00 H +ATOM 201 N TYR A 17 -1.652 -0.038 -6.417 1.00 12.97 N +ATOM 202 CA TYR A 17 -0.406 -0.451 -5.784 1.00 14.79 C +ATOM 203 C TYR A 17 0.554 -0.909 -6.876 1.00 16.41 C +ATOM 204 O TYR A 17 0.127 -1.312 -7.962 1.00 15.12 O +ATOM 205 CB TYR A 17 -0.659 -1.588 -4.773 1.00 15.75 C +ATOM 206 CG TYR A 17 -1.782 -1.303 -3.805 1.00 15.46 C +ATOM 207 CD1 TYR A 17 -3.094 -1.657 -4.093 1.00 19.39 C +ATOM 208 CD2 TYR A 17 -1.526 -0.670 -2.601 1.00 20.85 C +ATOM 209 CE1 TYR A 17 -4.122 -1.378 -3.203 1.00 26.80 C +ATOM 210 CE2 TYR A 17 -2.540 -0.398 -1.706 1.00 27.16 C +ATOM 211 CZ TYR A 17 -3.833 -0.754 -2.010 1.00 32.42 C +ATOM 212 OH TYR A 17 -4.835 -0.474 -1.106 1.00 38.44 O +ATOM 213 H TYR A 17 -2.083 -0.674 -7.056 1.00 20.00 H +ATOM 214 HA TYR A 17 0.041 0.401 -5.251 1.00 20.00 H +ATOM 215 HB2 TYR A 17 -0.907 -2.502 -5.333 1.00 20.00 H +ATOM 216 HB3 TYR A 17 0.263 -1.751 -4.196 1.00 20.00 H +ATOM 217 HD1 TYR A 17 -3.318 -2.157 -5.024 1.00 20.00 H +ATOM 218 HD2 TYR A 17 -0.513 -0.384 -2.358 1.00 20.00 H +ATOM 219 HE1 TYR A 17 -5.140 -1.648 -3.444 1.00 20.00 H +ATOM 220 HE2 TYR A 17 -2.319 0.093 -0.770 1.00 20.00 H +ATOM 221 HH TYR A 17 -5.404 -1.230 -1.019 1.00 20.00 H +ATOM 222 N ILE A 18 1.859 -0.861 -6.601 1.00 13.81 N +ATOM 223 CA ILE A 18 2.829 -1.141 -7.656 1.00 12.24 C +ATOM 224 C ILE A 18 4.047 -1.845 -7.075 1.00 14.96 C +ATOM 225 O ILE A 18 4.475 -1.576 -5.949 1.00 16.15 O +ATOM 226 CB ILE A 18 3.211 0.158 -8.414 1.00 14.53 C +ATOM 227 CG1 ILE A 18 3.943 -0.167 -9.718 1.00 15.00 C +ATOM 228 CG2 ILE A 18 4.003 1.131 -7.518 1.00 14.48 C +ATOM 229 CD1 ILE A 18 3.978 1.024 -10.672 1.00 17.05 C +ATOM 230 H ILE A 18 2.171 -0.635 -5.678 1.00 20.00 H +ATOM 231 HA ILE A 18 2.365 -1.822 -8.385 1.00 20.00 H +ATOM 232 HB ILE A 18 2.271 0.660 -8.685 1.00 20.00 H +ATOM 233 HG12 ILE A 18 4.976 -0.461 -9.481 1.00 20.00 H +ATOM 234 HG13 ILE A 18 3.429 -1.003 -10.214 1.00 20.00 H +ATOM 235 HG21 ILE A 18 4.254 2.036 -8.091 1.00 20.00 H +ATOM 236 HG22 ILE A 18 3.392 1.407 -6.646 1.00 20.00 H +ATOM 237 HG23 ILE A 18 4.929 0.644 -7.177 1.00 20.00 H +ATOM 238 HD11 ILE A 18 4.512 0.742 -11.591 1.00 20.00 H +ATOM 239 HD12 ILE A 18 2.950 1.323 -10.923 1.00 20.00 H +ATOM 240 HD13 ILE A 18 4.497 1.865 -10.189 1.00 20.00 H +ATOM 241 N LYS A 19 4.608 -2.767 -7.857 1.00 12.53 N +ATOM 242 CA LYS A 19 5.779 -3.515 -7.423 1.00 14.65 C +ATOM 243 C LYS A 19 6.677 -3.773 -8.624 1.00 12.34 C +ATOM 244 O LYS A 19 6.193 -4.003 -9.738 1.00 13.68 O +ATOM 245 CB LYS A 19 5.372 -4.840 -6.765 1.00 14.51 C +ATOM 246 CG LYS A 19 6.506 -5.712 -6.235 1.00 16.57 C +ATOM 247 CD LYS A 19 5.927 -6.996 -5.677 1.00 17.37 C +ATOM 248 CE LYS A 19 7.007 -7.875 -5.067 1.00 17.89 C +ATOM 249 NZ LYS A 19 6.410 -9.053 -4.383 1.00 23.20 N1+ +ATOM 250 H LYS A 19 4.217 -2.948 -8.759 1.00 20.00 H +ATOM 251 HA LYS A 19 6.341 -2.921 -6.687 1.00 20.00 H +ATOM 252 HB2 LYS A 19 4.709 -4.604 -5.920 1.00 20.00 H +ATOM 253 HB3 LYS A 19 4.819 -5.428 -7.512 1.00 20.00 H +ATOM 254 HG2 LYS A 19 7.203 -5.947 -7.053 1.00 20.00 H +ATOM 255 HG3 LYS A 19 7.043 -5.174 -5.440 1.00 20.00 H +ATOM 256 HD2 LYS A 19 5.188 -6.747 -4.901 1.00 20.00 H +ATOM 257 HD3 LYS A 19 5.433 -7.549 -6.490 1.00 20.00 H +ATOM 258 HE2 LYS A 19 7.680 -8.224 -5.864 1.00 20.00 H +ATOM 259 HE3 LYS A 19 7.580 -7.286 -4.336 1.00 20.00 H +ATOM 260 HZ1 LYS A 19 7.095 -9.478 -3.791 1.00 20.00 H +ATOM 261 HZ2 LYS A 19 5.630 -8.758 -3.832 1.00 20.00 H +ATOM 262 HZ3 LYS A 19 6.104 -9.715 -5.067 1.00 20.00 H +ATOM 263 N ASN A 20 7.983 -3.758 -8.388 1.00 14.76 N +ATOM 264 CA ASN A 20 8.962 -4.107 -9.416 1.00 13.15 C +ATOM 265 C ASN A 20 9.108 -5.625 -9.408 1.00 14.02 C +ATOM 266 O ASN A 20 9.817 -6.185 -8.568 1.00 18.34 O +ATOM 267 CB ASN A 20 10.284 -3.392 -9.147 1.00 16.72 C +ATOM 268 CG ASN A 20 11.375 -3.741 -10.146 1.00 20.92 C +ATOM 269 ND2 ASN A 20 10.996 -4.057 -11.385 1.00 18.16 N +ATOM 270 OD1 ASN A 20 12.557 -3.733 -9.797 1.00 25.51 O +ATOM 271 H ASN A 20 8.308 -3.500 -7.478 1.00 20.00 H +ATOM 272 HA ASN A 20 8.587 -3.794 -10.402 1.00 20.00 H +ATOM 273 HB2 ASN A 20 10.108 -2.307 -9.188 1.00 20.00 H +ATOM 274 HB3 ASN A 20 10.631 -3.669 -8.141 1.00 20.00 H +ATOM 275 HD21 ASN A 20 11.682 -4.299 -12.071 1.00 20.00 H +ATOM 276 HD22 ASN A 20 10.026 -4.051 -11.628 1.00 20.00 H +ATOM 277 N ALA A 21 8.405 -6.291 -10.326 1.00 14.98 N +ATOM 278 CA ALA A 21 8.353 -7.748 -10.355 1.00 16.80 C +ATOM 279 C ALA A 21 7.859 -8.211 -11.715 1.00 17.15 C +ATOM 280 O ALA A 21 7.206 -7.467 -12.448 1.00 16.54 O +ATOM 281 CB ALA A 21 7.437 -8.295 -9.256 1.00 20.71 C +ATOM 282 H ALA A 21 7.898 -5.775 -11.016 1.00 20.00 H +ATOM 283 HA ALA A 21 9.364 -8.151 -10.195 1.00 20.00 H +ATOM 284 HB1 ALA A 21 7.420 -9.394 -9.305 1.00 20.00 H +ATOM 285 HB2 ALA A 21 7.815 -7.978 -8.273 1.00 20.00 H +ATOM 286 HB3 ALA A 21 6.418 -7.906 -9.400 1.00 20.00 H +ATOM 287 N ASP A 22 8.196 -9.460 -12.035 1.00 16.73 N +ATOM 288 CA ASP A 22 7.640 -10.179 -13.176 1.00 15.61 C +ATOM 289 C ASP A 22 6.214 -10.598 -12.837 1.00 16.69 C +ATOM 290 O ASP A 22 5.978 -11.232 -11.802 1.00 15.82 O +ATOM 291 CB ASP A 22 8.529 -11.396 -13.464 1.00 15.29 C +ATOM 292 CG ASP A 22 8.096 -12.222 -14.674 1.00 17.55 C +ATOM 293 OD1 ASP A 22 6.987 -12.055 -15.232 1.00 17.44 O +ATOM 294 OD2 ASP A 22 8.917 -13.079 -15.061 1.00 25.17 O1- +ATOM 295 H ASP A 22 8.867 -9.930 -11.461 1.00 20.00 H +ATOM 296 HA ASP A 22 7.625 -9.528 -14.062 1.00 20.00 H +ATOM 297 HB2 ASP A 22 9.554 -11.039 -13.640 1.00 20.00 H +ATOM 298 HB3 ASP A 22 8.515 -12.049 -12.579 1.00 20.00 H +ATOM 299 N ILE A 23 5.260 -10.224 -13.692 1.00 14.54 N +ATOM 300 CA ILE A 23 3.860 -10.537 -13.404 1.00 12.94 C +ATOM 301 C ILE A 23 3.640 -12.042 -13.287 1.00 14.98 C +ATOM 302 O ILE A 23 2.752 -12.483 -12.546 1.00 14.81 O +ATOM 303 CB ILE A 23 2.929 -9.906 -14.462 1.00 13.68 C +ATOM 304 CG1 ILE A 23 1.480 -9.940 -13.968 1.00 14.46 C +ATOM 305 CG2 ILE A 23 3.076 -10.605 -15.822 1.00 13.80 C +ATOM 306 CD1 ILE A 23 0.529 -9.099 -14.818 1.00 15.80 C +ATOM 307 H ILE A 23 5.501 -9.731 -14.528 1.00 20.00 H +ATOM 308 HA ILE A 23 3.600 -10.089 -12.433 1.00 20.00 H +ATOM 309 HB ILE A 23 3.223 -8.853 -14.587 1.00 20.00 H +ATOM 310 HG12 ILE A 23 1.131 -10.983 -13.983 1.00 20.00 H +ATOM 311 HG13 ILE A 23 1.454 -9.559 -12.936 1.00 20.00 H +ATOM 312 HG21 ILE A 23 2.402 -10.134 -16.552 1.00 20.00 H +ATOM 313 HG22 ILE A 23 4.115 -10.513 -16.171 1.00 20.00 H +ATOM 314 HG23 ILE A 23 2.817 -11.669 -15.717 1.00 20.00 H +ATOM 315 HD11 ILE A 23 -0.489 -9.169 -14.408 1.00 20.00 H +ATOM 316 HD12 ILE A 23 0.858 -8.049 -14.806 1.00 20.00 H +ATOM 317 HD13 ILE A 23 0.534 -9.473 -15.853 1.00 20.00 H +ATOM 318 N VAL A 24 4.433 -12.849 -14.006 1.00 13.49 N +ATOM 319 CA VAL A 24 4.312 -14.307 -13.923 1.00 15.84 C +ATOM 320 C VAL A 24 4.713 -14.801 -12.541 1.00 17.97 C +ATOM 321 O VAL A 24 4.057 -15.676 -11.958 1.00 18.23 O +ATOM 322 CB VAL A 24 5.151 -14.984 -15.023 1.00 17.05 C +ATOM 323 CG1 VAL A 24 5.217 -16.504 -14.796 1.00 21.46 C +ATOM 324 CG2 VAL A 24 4.565 -14.675 -16.398 1.00 19.54 C +ATOM 325 H VAL A 24 5.121 -12.448 -14.611 1.00 20.00 H +ATOM 326 HA VAL A 24 3.260 -14.582 -14.088 1.00 20.00 H +ATOM 327 HB VAL A 24 6.173 -14.581 -14.978 1.00 20.00 H +ATOM 328 HG11 VAL A 24 5.820 -16.968 -15.591 1.00 20.00 H +ATOM 329 HG12 VAL A 24 5.679 -16.709 -13.819 1.00 20.00 H +ATOM 330 HG13 VAL A 24 4.200 -16.922 -14.816 1.00 20.00 H +ATOM 331 HG21 VAL A 24 5.172 -15.164 -17.174 1.00 20.00 H +ATOM 332 HG22 VAL A 24 3.533 -15.051 -16.449 1.00 20.00 H +ATOM 333 HG23 VAL A 24 4.567 -13.587 -16.561 1.00 20.00 H +ATOM 334 N GLU A 25 5.797 -14.258 -11.995 1.00 17.17 N +ATOM 335 CA GLU A 25 6.223 -14.672 -10.668 1.00 17.96 C +ATOM 336 C GLU A 25 5.240 -14.213 -9.605 1.00 17.30 C +ATOM 337 O GLU A 25 4.994 -14.937 -8.632 1.00 20.11 O +ATOM 338 CB GLU A 25 7.632 -14.156 -10.390 1.00 20.76 C +ATOM 339 CG GLU A 25 8.667 -14.813 -11.296 1.00 22.16 C +ATOM 340 CD GLU A 25 8.649 -16.341 -11.193 1.00 33.37 C +ATOM 341 OE1 GLU A 25 8.764 -16.861 -10.065 1.00 35.47 O +ATOM 342 OE2 GLU A 25 8.498 -17.025 -12.235 1.00 37.00 O1- +ATOM 343 H GLU A 25 6.318 -13.567 -12.496 1.00 20.00 H +ATOM 344 HA GLU A 25 6.259 -15.771 -10.639 1.00 20.00 H +ATOM 345 HB2 GLU A 25 7.652 -13.069 -10.557 1.00 20.00 H +ATOM 346 HB3 GLU A 25 7.889 -14.371 -9.342 1.00 20.00 H +ATOM 347 HG2 GLU A 25 8.457 -14.527 -12.337 1.00 20.00 H +ATOM 348 HG3 GLU A 25 9.666 -14.452 -11.011 1.00 20.00 H +ATOM 349 N GLU A 26 4.655 -13.023 -9.778 1.00 16.03 N +ATOM 350 CA GLU A 26 3.613 -12.594 -8.855 1.00 15.87 C +ATOM 351 C GLU A 26 2.404 -13.522 -8.913 1.00 19.00 C +ATOM 352 O GLU A 26 1.856 -13.906 -7.873 1.00 18.74 O +ATOM 353 CB GLU A 26 3.225 -11.152 -9.156 1.00 16.43 C +ATOM 354 CG GLU A 26 4.299 -10.184 -8.726 1.00 16.50 C +ATOM 355 CD GLU A 26 4.479 -10.181 -7.224 1.00 19.85 C +ATOM 356 OE1 GLU A 26 5.600 -10.486 -6.756 1.00 20.26 O +ATOM 357 OE2 GLU A 26 3.481 -9.903 -6.515 1.00 19.18 O1- +ATOM 358 H GLU A 26 4.931 -12.432 -10.536 1.00 20.00 H +ATOM 359 HA GLU A 26 4.014 -12.628 -7.831 1.00 20.00 H +ATOM 360 HB2 GLU A 26 3.062 -11.045 -10.239 1.00 20.00 H +ATOM 361 HB3 GLU A 26 2.295 -10.914 -8.620 1.00 20.00 H +ATOM 362 HG2 GLU A 26 5.249 -10.473 -9.199 1.00 20.00 H +ATOM 363 HG3 GLU A 26 4.019 -9.172 -9.054 1.00 20.00 H +ATOM 364 N ALA A 27 1.989 -13.917 -10.119 1.00 17.34 N +ATOM 365 CA ALA A 27 0.839 -14.805 -10.238 1.00 17.17 C +ATOM 366 C ALA A 27 1.084 -16.132 -9.526 1.00 22.87 C +ATOM 367 O ALA A 27 0.197 -16.650 -8.838 1.00 23.97 O +ATOM 368 CB ALA A 27 0.507 -15.034 -11.714 1.00 18.24 C +ATOM 369 H ALA A 27 2.467 -13.604 -10.940 1.00 20.00 H +ATOM 370 HA ALA A 27 -0.031 -14.324 -9.767 1.00 20.00 H +ATOM 371 HB1 ALA A 27 -0.361 -15.705 -11.795 1.00 20.00 H +ATOM 372 HB2 ALA A 27 0.272 -14.071 -12.191 1.00 20.00 H +ATOM 373 HB3 ALA A 27 1.372 -15.491 -12.218 1.00 20.00 H +ATOM 374 N LYS A 28 2.295 -16.680 -9.650 1.00 19.34 N +ATOM 375 CA LYS A 28 2.610 -17.947 -8.997 1.00 21.94 C +ATOM 376 C LYS A 28 2.616 -17.820 -7.474 1.00 25.75 C +ATOM 377 O LYS A 28 2.183 -18.742 -6.770 1.00 27.05 O +ATOM 378 CB LYS A 28 3.955 -18.467 -9.507 1.00 26.67 C +ATOM 379 CG LYS A 28 3.891 -18.980 -10.934 1.00 24.24 C +ATOM 380 CD LYS A 28 5.249 -19.386 -11.466 1.00 28.12 C +ATOM 381 CE LYS A 28 5.087 -20.210 -12.724 1.00 38.38 C +ATOM 382 NZ LYS A 28 4.126 -21.331 -12.498 1.00 47.20 N1+ +ATOM 383 H LYS A 28 2.994 -16.218 -10.196 1.00 20.00 H +ATOM 384 HA LYS A 28 1.840 -18.684 -9.270 1.00 20.00 H +ATOM 385 HB2 LYS A 28 4.687 -17.648 -9.462 1.00 20.00 H +ATOM 386 HB3 LYS A 28 4.283 -19.289 -8.854 1.00 20.00 H +ATOM 387 HG2 LYS A 28 3.224 -19.854 -10.965 1.00 20.00 H +ATOM 388 HG3 LYS A 28 3.484 -18.185 -11.576 1.00 20.00 H +ATOM 389 HD2 LYS A 28 5.835 -18.484 -11.695 1.00 20.00 H +ATOM 390 HD3 LYS A 28 5.775 -19.982 -10.705 1.00 20.00 H +ATOM 391 HE2 LYS A 28 4.708 -19.566 -13.532 1.00 20.00 H +ATOM 392 HE3 LYS A 28 6.064 -20.624 -13.013 1.00 20.00 H +ATOM 393 HZ1 LYS A 28 4.371 -22.104 -13.083 1.00 20.00 H +ATOM 394 HZ2 LYS A 28 4.163 -21.614 -11.540 1.00 20.00 H +ATOM 395 HZ3 LYS A 28 3.200 -21.026 -12.720 1.00 20.00 H +ATOM 396 N LYS A 29 3.105 -16.694 -6.948 1.00 25.03 N +ATOM 397 CA LYS A 29 3.155 -16.496 -5.501 1.00 24.47 C +ATOM 398 C LYS A 29 1.781 -16.202 -4.916 1.00 29.25 C +ATOM 399 O LYS A 29 1.438 -16.705 -3.840 1.00 34.20 O +ATOM 400 CB LYS A 29 4.099 -15.348 -5.143 1.00 31.73 C +ATOM 401 CG LYS A 29 5.561 -15.580 -5.441 1.00 41.24 C +ATOM 402 CD LYS A 29 6.401 -14.481 -4.812 1.00 50.14 C +ATOM 403 CE LYS A 29 7.803 -14.435 -5.390 1.00 50.32 C +ATOM 404 NZ LYS A 29 8.564 -13.291 -4.812 1.00 54.98 N1+ +ATOM 405 H LYS A 29 3.443 -15.974 -7.555 1.00 20.00 H +ATOM 406 HA LYS A 29 3.539 -17.412 -5.029 1.00 20.00 H +ATOM 407 HB2 LYS A 29 3.777 -14.459 -5.705 1.00 20.00 H +ATOM 408 HB3 LYS A 29 4.001 -15.155 -4.065 1.00 20.00 H +ATOM 409 HG2 LYS A 29 5.867 -16.553 -5.029 1.00 20.00 H +ATOM 410 HG3 LYS A 29 5.715 -15.578 -6.530 1.00 20.00 H +ATOM 411 HD2 LYS A 29 5.911 -13.513 -4.992 1.00 20.00 H +ATOM 412 HD3 LYS A 29 6.469 -14.662 -3.729 1.00 20.00 H +ATOM 413 HE2 LYS A 29 8.324 -15.374 -5.153 1.00 20.00 H +ATOM 414 HE3 LYS A 29 7.742 -14.315 -6.482 1.00 20.00 H +ATOM 415 HZ1 LYS A 29 9.519 -13.343 -5.105 1.00 20.00 H +ATOM 416 HZ2 LYS A 29 8.164 -12.431 -5.129 1.00 20.00 H +ATOM 417 HZ3 LYS A 29 8.520 -13.332 -3.814 1.00 20.00 H +ATOM 418 N VAL A 30 0.994 -15.377 -5.596 1.00 26.13 N +ATOM 419 CA VAL A 30 -0.243 -14.875 -5.016 1.00 31.54 C +ATOM 420 C VAL A 30 -1.436 -15.759 -5.365 1.00 32.35 C +ATOM 421 O VAL A 30 -2.379 -15.861 -4.572 1.00 37.29 O +ATOM 422 CB VAL A 30 -0.464 -13.424 -5.471 1.00 34.98 C +ATOM 423 CG1 VAL A 30 -1.797 -12.890 -4.983 1.00 40.12 C +ATOM 424 CG2 VAL A 30 0.681 -12.542 -4.978 1.00 31.91 C +ATOM 425 H VAL A 30 1.255 -15.096 -6.520 1.00 20.00 H +ATOM 426 HA VAL A 30 -0.140 -14.868 -3.921 1.00 20.00 H +ATOM 427 HB VAL A 30 -0.464 -13.406 -6.571 1.00 20.00 H +ATOM 428 HG11 VAL A 30 -1.924 -11.852 -5.325 1.00 20.00 H +ATOM 429 HG12 VAL A 30 -2.610 -13.511 -5.386 1.00 20.00 H +ATOM 430 HG13 VAL A 30 -1.824 -12.920 -3.884 1.00 20.00 H +ATOM 431 HG21 VAL A 30 0.515 -11.506 -5.308 1.00 20.00 H +ATOM 432 HG22 VAL A 30 0.722 -12.575 -3.879 1.00 20.00 H +ATOM 433 HG23 VAL A 30 1.632 -12.910 -5.391 1.00 20.00 H +ATOM 434 N LYS A 31 -1.399 -16.417 -6.520 1.00 28.42 N +ATOM 435 CA LYS A 31 -2.541 -17.145 -7.058 1.00 29.23 C +ATOM 436 C LYS A 31 -3.792 -16.264 -7.024 1.00 29.55 C +ATOM 437 O LYS A 31 -4.769 -16.582 -6.338 1.00 31.83 O +ATOM 438 CB LYS A 31 -2.765 -18.445 -6.294 1.00 33.01 C +ATOM 439 CG LYS A 31 -1.498 -19.289 -6.175 1.00 45.36 C +ATOM 440 CD LYS A 31 -1.265 -19.796 -4.755 1.00 51.93 C +ATOM 441 CE LYS A 31 -1.864 -21.178 -4.537 1.00 50.79 C +ATOM 442 NZ LYS A 31 -3.351 -21.179 -4.604 1.00 51.85 N1+ +ATOM 443 H LYS A 31 -0.547 -16.412 -7.044 1.00 20.00 H +ATOM 444 HA LYS A 31 -2.336 -17.400 -8.108 1.00 20.00 H +ATOM 445 HB2 LYS A 31 -3.121 -18.201 -5.282 1.00 20.00 H +ATOM 446 HB3 LYS A 31 -3.531 -19.034 -6.820 1.00 20.00 H +ATOM 447 HG2 LYS A 31 -1.586 -20.154 -6.849 1.00 20.00 H +ATOM 448 HG3 LYS A 31 -0.636 -18.676 -6.477 1.00 20.00 H +ATOM 449 HD2 LYS A 31 -0.182 -19.845 -4.569 1.00 20.00 H +ATOM 450 HD3 LYS A 31 -1.727 -19.093 -4.047 1.00 20.00 H +ATOM 451 HE2 LYS A 31 -1.477 -21.855 -5.312 1.00 20.00 H +ATOM 452 HE3 LYS A 31 -1.557 -21.542 -3.546 1.00 20.00 H +ATOM 453 HZ1 LYS A 31 -3.702 -22.033 -4.220 1.00 20.00 H +ATOM 454 HZ2 LYS A 31 -3.709 -20.406 -4.079 1.00 20.00 H +ATOM 455 HZ3 LYS A 31 -3.642 -21.098 -5.557 1.00 20.00 H +ATOM 456 N PRO A 32 -3.786 -15.146 -7.745 1.00 20.41 N +ATOM 457 CA PRO A 32 -4.877 -14.178 -7.627 1.00 19.46 C +ATOM 458 C PRO A 32 -6.150 -14.674 -8.289 1.00 23.02 C +ATOM 459 O PRO A 32 -6.140 -15.579 -9.124 1.00 22.11 O +ATOM 460 CB PRO A 32 -4.334 -12.955 -8.369 1.00 22.17 C +ATOM 461 CG PRO A 32 -3.438 -13.551 -9.422 1.00 17.99 C +ATOM 462 CD PRO A 32 -2.784 -14.728 -8.743 1.00 17.44 C +ATOM 463 HA PRO A 32 -5.069 -13.926 -6.574 1.00 20.00 H +ATOM 464 HB2 PRO A 32 -5.151 -12.379 -8.828 1.00 20.00 H +ATOM 465 HB3 PRO A 32 -3.764 -12.304 -7.690 1.00 20.00 H +ATOM 466 HG2 PRO A 32 -4.026 -13.881 -10.291 1.00 20.00 H +ATOM 467 HG3 PRO A 32 -2.682 -12.821 -9.747 1.00 20.00 H +ATOM 468 HD2 PRO A 32 -2.584 -15.536 -9.462 1.00 20.00 H +ATOM 469 HD3 PRO A 32 -1.844 -14.429 -8.256 1.00 20.00 H +ATOM 470 N THR A 33 -7.262 -14.038 -7.922 1.00 21.24 N +ATOM 471 CA THR A 33 -8.511 -14.342 -8.607 1.00 20.91 C +ATOM 472 C THR A 33 -8.421 -13.983 -10.087 1.00 22.17 C +ATOM 473 O THR A 33 -8.869 -14.749 -10.950 1.00 19.89 O +ATOM 474 CB THR A 33 -9.672 -13.612 -7.934 1.00 21.41 C +ATOM 475 CG2 THR A 33 -10.982 -13.942 -8.631 1.00 24.28 C +ATOM 476 OG1 THR A 33 -9.759 -14.028 -6.562 1.00 26.35 O +ATOM 477 H THR A 33 -7.239 -13.361 -7.186 1.00 20.00 H +ATOM 478 HA THR A 33 -8.702 -15.423 -8.532 1.00 20.00 H +ATOM 479 HB THR A 33 -9.496 -12.528 -7.993 1.00 20.00 H +ATOM 480 HG1 THR A 33 -9.856 -14.972 -6.522 1.00 20.00 H +ATOM 481 HG21 THR A 33 -11.806 -13.409 -8.135 1.00 20.00 H +ATOM 482 HG22 THR A 33 -10.925 -13.630 -9.684 1.00 20.00 H +ATOM 483 HG23 THR A 33 -11.162 -15.026 -8.579 1.00 20.00 H +ATOM 484 N VAL A 34 -7.809 -12.841 -10.406 1.00 19.18 N +ATOM 485 CA VAL A 34 -7.724 -12.348 -11.778 1.00 16.22 C +ATOM 486 C VAL A 34 -6.302 -11.887 -12.054 1.00 16.76 C +ATOM 487 O VAL A 34 -5.750 -11.082 -11.297 1.00 16.98 O +ATOM 488 CB VAL A 34 -8.697 -11.179 -12.028 1.00 15.81 C +ATOM 489 CG1 VAL A 34 -8.594 -10.697 -13.479 1.00 20.38 C +ATOM 490 CG2 VAL A 34 -10.123 -11.576 -11.686 1.00 19.60 C +ATOM 491 H VAL A 34 -7.391 -12.301 -9.676 1.00 20.00 H +ATOM 492 HA VAL A 34 -7.972 -13.161 -12.476 1.00 20.00 H +ATOM 493 HB VAL A 34 -8.404 -10.347 -11.370 1.00 20.00 H +ATOM 494 HG11 VAL A 34 -9.294 -9.864 -13.640 1.00 20.00 H +ATOM 495 HG12 VAL A 34 -7.567 -10.357 -13.680 1.00 20.00 H +ATOM 496 HG13 VAL A 34 -8.846 -11.524 -14.159 1.00 20.00 H +ATOM 497 HG21 VAL A 34 -10.796 -10.726 -11.873 1.00 20.00 H +ATOM 498 HG22 VAL A 34 -10.426 -12.428 -12.312 1.00 20.00 H +ATOM 499 HG23 VAL A 34 -10.180 -11.862 -10.625 1.00 20.00 H +ATOM 500 N VAL A 35 -5.717 -12.367 -13.147 1.00 14.28 N +ATOM 501 CA VAL A 35 -4.511 -11.767 -13.704 1.00 13.08 C +ATOM 502 C VAL A 35 -4.889 -11.157 -15.043 1.00 15.25 C +ATOM 503 O VAL A 35 -5.641 -11.763 -15.815 1.00 14.41 O +ATOM 504 CB VAL A 35 -3.350 -12.771 -13.845 1.00 14.35 C +ATOM 505 CG1 VAL A 35 -3.691 -13.894 -14.810 1.00 15.18 C +ATOM 506 CG2 VAL A 35 -2.105 -12.035 -14.291 1.00 13.90 C +ATOM 507 H VAL A 35 -6.116 -13.164 -13.601 1.00 20.00 H +ATOM 508 HA VAL A 35 -4.177 -10.956 -13.040 1.00 20.00 H +ATOM 509 HB VAL A 35 -3.158 -13.211 -12.856 1.00 20.00 H +ATOM 510 HG11 VAL A 35 -2.840 -14.587 -14.883 1.00 20.00 H +ATOM 511 HG12 VAL A 35 -4.575 -14.437 -14.443 1.00 20.00 H +ATOM 512 HG13 VAL A 35 -3.906 -13.472 -15.803 1.00 20.00 H +ATOM 513 HG21 VAL A 35 -1.274 -12.748 -14.393 1.00 20.00 H +ATOM 514 HG22 VAL A 35 -2.293 -11.550 -15.260 1.00 20.00 H +ATOM 515 HG23 VAL A 35 -1.843 -11.271 -13.544 1.00 20.00 H +ATOM 516 N VAL A 36 -4.415 -9.936 -15.292 1.00 12.55 N +ATOM 517 CA VAL A 36 -4.695 -9.218 -16.536 1.00 12.61 C +ATOM 518 C VAL A 36 -3.596 -9.497 -17.554 1.00 13.71 C +ATOM 519 O VAL A 36 -2.399 -9.440 -17.236 1.00 13.36 O +ATOM 520 CB VAL A 36 -4.826 -7.704 -16.291 1.00 11.08 C +ATOM 521 CG1 VAL A 36 -5.000 -6.979 -17.609 1.00 12.22 C +ATOM 522 CG2 VAL A 36 -5.991 -7.407 -15.360 1.00 14.09 C +ATOM 523 H VAL A 36 -3.845 -9.493 -14.600 1.00 20.00 H +ATOM 524 HA VAL A 36 -5.648 -9.579 -16.951 1.00 20.00 H +ATOM 525 HB VAL A 36 -3.900 -7.350 -15.815 1.00 20.00 H +ATOM 526 HG11 VAL A 36 -5.093 -5.899 -17.424 1.00 20.00 H +ATOM 527 HG12 VAL A 36 -4.126 -7.168 -18.249 1.00 20.00 H +ATOM 528 HG13 VAL A 36 -5.908 -7.344 -18.111 1.00 20.00 H +ATOM 529 HG21 VAL A 36 -6.065 -6.321 -15.200 1.00 20.00 H +ATOM 530 HG22 VAL A 36 -6.924 -7.775 -15.811 1.00 20.00 H +ATOM 531 HG23 VAL A 36 -5.827 -7.910 -14.395 1.00 20.00 H +ATOM 532 N ASN A 37 -4.006 -9.781 -18.785 1.00 13.81 N +ATOM 533 CA ASN A 37 -3.110 -9.880 -19.924 1.00 11.14 C +ATOM 534 C ASN A 37 -3.252 -8.628 -20.787 1.00 12.05 C +ATOM 535 O ASN A 37 -4.368 -8.154 -21.010 1.00 13.94 O +ATOM 536 CB ASN A 37 -3.451 -11.133 -20.739 1.00 12.87 C +ATOM 537 CG ASN A 37 -2.556 -11.316 -21.927 1.00 14.71 C +ATOM 538 ND2 ASN A 37 -3.083 -11.941 -22.955 1.00 10.80 N +ATOM 539 OD1 ASN A 37 -1.392 -10.887 -21.925 1.00 18.06 O +ATOM 540 H ASN A 37 -4.983 -9.935 -18.936 1.00 20.00 H +ATOM 541 HA ASN A 37 -2.069 -9.956 -19.576 1.00 20.00 H +ATOM 542 HB2 ASN A 37 -3.353 -12.013 -20.087 1.00 20.00 H +ATOM 543 HB3 ASN A 37 -4.490 -11.051 -21.091 1.00 20.00 H +ATOM 544 HD21 ASN A 37 -2.541 -12.088 -23.783 1.00 20.00 H +ATOM 545 HD22 ASN A 37 -4.027 -12.269 -22.911 1.00 20.00 H +ATOM 546 N ALA A 38 -2.116 -8.088 -21.244 1.00 11.87 N +ATOM 547 CA ALA A 38 -2.071 -6.990 -22.220 1.00 11.33 C +ATOM 548 C ALA A 38 -2.074 -7.635 -23.604 1.00 12.86 C +ATOM 549 O ALA A 38 -1.030 -8.060 -24.111 1.00 13.35 O +ATOM 550 CB ALA A 38 -0.847 -6.103 -22.002 1.00 12.18 C +ATOM 551 H ALA A 38 -1.249 -8.452 -20.902 1.00 20.00 H +ATOM 552 HA ALA A 38 -2.976 -6.373 -22.118 1.00 20.00 H +ATOM 553 HB1 ALA A 38 -0.843 -5.293 -22.747 1.00 20.00 H +ATOM 554 HB2 ALA A 38 -0.883 -5.671 -20.991 1.00 20.00 H +ATOM 555 HB3 ALA A 38 0.067 -6.706 -22.111 1.00 20.00 H +ATOM 556 N ALA A 39 -3.255 -7.734 -24.206 1.00 11.38 N +ATOM 557 CA ALA A 39 -3.469 -8.555 -25.388 1.00 12.57 C +ATOM 558 C ALA A 39 -3.586 -7.712 -26.650 1.00 12.67 C +ATOM 559 O ALA A 39 -3.694 -6.483 -26.611 1.00 15.26 O +ATOM 560 CB ALA A 39 -4.732 -9.404 -25.212 1.00 15.33 C +ATOM 561 H ALA A 39 -4.028 -7.223 -23.831 1.00 20.00 H +ATOM 562 HA ALA A 39 -2.615 -9.237 -25.510 1.00 20.00 H +ATOM 563 HB1 ALA A 39 -4.887 -10.022 -26.109 1.00 20.00 H +ATOM 564 HB2 ALA A 39 -4.616 -10.056 -24.334 1.00 20.00 H +ATOM 565 HB3 ALA A 39 -5.600 -8.744 -25.067 1.00 20.00 H +ATOM 566 N ASN A 40 -3.591 -8.406 -27.785 1.00 12.81 N +ATOM 567 CA ASN A 40 -4.069 -7.838 -29.040 1.00 15.07 C +ATOM 568 C ASN A 40 -5.431 -8.444 -29.368 1.00 14.91 C +ATOM 569 O ASN A 40 -5.882 -9.395 -28.719 1.00 13.90 O +ATOM 570 CB ASN A 40 -3.067 -8.047 -30.188 1.00 14.88 C +ATOM 571 CG ASN A 40 -2.748 -9.506 -30.445 1.00 18.15 C +ATOM 572 ND2 ASN A 40 -1.481 -9.863 -30.306 1.00 16.74 N +ATOM 573 OD1 ASN A 40 -3.623 -10.292 -30.810 1.00 17.53 O +ATOM 574 H ASN A 40 -3.256 -9.348 -27.777 1.00 20.00 H +ATOM 575 HA ASN A 40 -4.205 -6.754 -28.908 1.00 20.00 H +ATOM 576 HB2 ASN A 40 -3.492 -7.615 -31.106 1.00 20.00 H +ATOM 577 HB3 ASN A 40 -2.133 -7.524 -29.936 1.00 20.00 H +ATOM 578 HD21 ASN A 40 -1.202 -10.804 -30.500 1.00 20.00 H +ATOM 579 HD22 ASN A 40 -0.802 -9.192 -30.007 1.00 20.00 H +ATOM 580 N VAL A 41 -6.097 -7.884 -30.387 1.00 15.12 N +ATOM 581 CA VAL A 41 -7.495 -8.251 -30.619 1.00 16.17 C +ATOM 582 C VAL A 41 -7.666 -9.707 -31.042 1.00 14.84 C +ATOM 583 O VAL A 41 -8.775 -10.240 -30.934 1.00 17.45 O +ATOM 584 CB VAL A 41 -8.176 -7.349 -31.677 1.00 15.48 C +ATOM 585 CG1 VAL A 41 -8.277 -5.898 -31.177 1.00 14.50 C +ATOM 586 CG2 VAL A 41 -7.447 -7.416 -32.999 1.00 16.30 C +ATOM 587 H VAL A 41 -5.643 -7.222 -30.983 1.00 20.00 H +ATOM 588 HA VAL A 41 -8.045 -8.116 -29.676 1.00 20.00 H +ATOM 589 HB VAL A 41 -9.198 -7.725 -31.830 1.00 20.00 H +ATOM 590 HG11 VAL A 41 -8.763 -5.278 -31.945 1.00 20.00 H +ATOM 591 HG12 VAL A 41 -8.872 -5.870 -30.252 1.00 20.00 H +ATOM 592 HG13 VAL A 41 -7.268 -5.508 -30.976 1.00 20.00 H +ATOM 593 HG21 VAL A 41 -7.952 -6.767 -33.730 1.00 20.00 H +ATOM 594 HG22 VAL A 41 -6.409 -7.077 -32.863 1.00 20.00 H +ATOM 595 HG23 VAL A 41 -7.449 -8.453 -33.367 1.00 20.00 H +ATOM 596 N TYR A 42 -6.614 -10.367 -31.526 1.00 15.94 N +ATOM 597 CA TYR A 42 -6.702 -11.764 -31.937 1.00 16.98 C +ATOM 598 C TYR A 42 -6.176 -12.724 -30.881 1.00 14.73 C +ATOM 599 O TYR A 42 -6.109 -13.937 -31.139 1.00 18.13 O +ATOM 600 CB TYR A 42 -5.958 -11.972 -33.257 1.00 17.35 C +ATOM 601 CG TYR A 42 -6.681 -11.355 -34.425 1.00 20.34 C +ATOM 602 CD1 TYR A 42 -7.758 -12.000 -35.020 1.00 25.42 C +ATOM 603 CD2 TYR A 42 -6.303 -10.115 -34.912 1.00 24.49 C +ATOM 604 CE1 TYR A 42 -8.434 -11.425 -36.090 1.00 31.16 C +ATOM 605 CE2 TYR A 42 -6.965 -9.533 -35.980 1.00 24.99 C +ATOM 606 CZ TYR A 42 -8.029 -10.189 -36.559 1.00 27.58 C +ATOM 607 OH TYR A 42 -8.685 -9.604 -37.619 1.00 37.24 O +ATOM 608 H TYR A 42 -5.739 -9.891 -31.610 1.00 20.00 H +ATOM 609 HA TYR A 42 -7.760 -12.008 -32.111 1.00 20.00 H +ATOM 610 HB2 TYR A 42 -4.961 -11.515 -33.177 1.00 20.00 H +ATOM 611 HB3 TYR A 42 -5.852 -13.052 -33.437 1.00 20.00 H +ATOM 612 HD1 TYR A 42 -8.075 -12.962 -34.646 1.00 20.00 H +ATOM 613 HD2 TYR A 42 -5.478 -9.593 -34.451 1.00 20.00 H +ATOM 614 HE1 TYR A 42 -9.266 -11.938 -36.550 1.00 20.00 H +ATOM 615 HE2 TYR A 42 -6.649 -8.571 -36.356 1.00 20.00 H +ATOM 616 HH TYR A 42 -8.674 -8.660 -37.516 1.00 20.00 H +ATOM 617 N LEU A 43 -5.806 -12.211 -29.702 1.00 15.48 N +ATOM 618 CA LEU A 43 -5.257 -13.023 -28.611 1.00 16.40 C +ATOM 619 C LEU A 43 -4.113 -13.913 -29.096 1.00 15.87 C +ATOM 620 O LEU A 43 -4.013 -15.085 -28.733 1.00 15.08 O +ATOM 621 CB LEU A 43 -6.347 -13.864 -27.936 1.00 15.29 C +ATOM 622 CG LEU A 43 -7.536 -13.074 -27.389 1.00 13.21 C +ATOM 623 CD1 LEU A 43 -8.555 -13.992 -26.720 1.00 18.33 C +ATOM 624 CD2 LEU A 43 -7.069 -11.973 -26.424 1.00 14.48 C +ATOM 625 H LEU A 43 -5.909 -11.227 -29.558 1.00 20.00 H +ATOM 626 HA LEU A 43 -4.847 -12.344 -27.849 1.00 20.00 H +ATOM 627 HB2 LEU A 43 -6.728 -14.583 -28.676 1.00 20.00 H +ATOM 628 HB3 LEU A 43 -5.886 -14.409 -27.099 1.00 20.00 H +ATOM 629 HG LEU A 43 -8.033 -12.584 -28.239 1.00 20.00 H +ATOM 630 HD11 LEU A 43 -9.395 -13.392 -26.339 1.00 20.00 H +ATOM 631 HD12 LEU A 43 -8.929 -14.721 -27.454 1.00 20.00 H +ATOM 632 HD13 LEU A 43 -8.076 -14.524 -25.885 1.00 20.00 H +ATOM 633 HD21 LEU A 43 -7.942 -11.421 -26.046 1.00 20.00 H +ATOM 634 HD22 LEU A 43 -6.531 -12.429 -25.580 1.00 20.00 H +ATOM 635 HD23 LEU A 43 -6.399 -11.280 -26.955 1.00 20.00 H +ATOM 636 N LYS A 44 -3.248 -13.351 -29.939 1.00 14.42 N +ATOM 637 CA LYS A 44 -2.015 -14.013 -30.354 1.00 15.93 C +ATOM 638 C LYS A 44 -0.917 -13.493 -29.438 1.00 15.88 C +ATOM 639 O LYS A 44 -0.527 -12.321 -29.517 1.00 17.06 O +ATOM 640 CB LYS A 44 -1.705 -13.746 -31.825 1.00 17.96 C +ATOM 641 CG LYS A 44 -2.683 -14.403 -32.787 1.00 17.62 C +ATOM 642 CD LYS A 44 -2.787 -15.904 -32.540 1.00 28.76 C +ATOM 643 CE LYS A 44 -3.665 -16.584 -33.588 1.00 37.93 C +ATOM 644 NZ LYS A 44 -3.780 -18.059 -33.367 1.00 43.06 N1+ +ATOM 645 H LYS A 44 -3.451 -12.441 -30.301 1.00 20.00 H +ATOM 646 HA LYS A 44 -2.113 -15.099 -30.207 1.00 20.00 H +ATOM 647 HB2 LYS A 44 -1.730 -12.659 -31.993 1.00 20.00 H +ATOM 648 HB3 LYS A 44 -0.696 -14.127 -32.042 1.00 20.00 H +ATOM 649 HG2 LYS A 44 -3.676 -13.949 -32.653 1.00 20.00 H +ATOM 650 HG3 LYS A 44 -2.339 -14.233 -33.818 1.00 20.00 H +ATOM 651 HD2 LYS A 44 -1.779 -16.343 -32.578 1.00 20.00 H +ATOM 652 HD3 LYS A 44 -3.223 -16.073 -31.544 1.00 20.00 H +ATOM 653 HE2 LYS A 44 -4.671 -16.141 -33.547 1.00 20.00 H +ATOM 654 HE3 LYS A 44 -3.228 -16.409 -34.582 1.00 20.00 H +ATOM 655 HZ1 LYS A 44 -4.456 -18.439 -33.998 1.00 20.00 H +ATOM 656 HZ2 LYS A 44 -2.893 -18.491 -33.530 1.00 20.00 H +ATOM 657 HZ3 LYS A 44 -4.068 -18.233 -32.425 1.00 20.00 H +ATOM 658 N HIS A 45 -0.455 -14.336 -28.530 1.00 14.10 N +ATOM 659 CA HIS A 45 0.280 -13.854 -27.366 1.00 13.54 C +ATOM 660 C HIS A 45 1.758 -13.707 -27.717 1.00 14.68 C +ATOM 661 O HIS A 45 2.462 -14.697 -27.930 1.00 18.49 O +ATOM 662 CB HIS A 45 0.015 -14.780 -26.183 1.00 14.34 C +ATOM 663 CG HIS A 45 -1.439 -14.845 -25.826 1.00 16.06 C +ATOM 664 CD2 HIS A 45 -2.280 -15.896 -25.675 1.00 16.45 C +ATOM 665 ND1 HIS A 45 -2.208 -13.713 -25.656 1.00 14.75 N +ATOM 666 CE1 HIS A 45 -3.455 -14.066 -25.388 1.00 13.41 C +ATOM 667 NE2 HIS A 45 -3.523 -15.387 -25.387 1.00 15.09 N +ATOM 668 H HIS A 45 -0.612 -15.317 -28.643 1.00 20.00 H +ATOM 669 HA HIS A 45 -0.101 -12.857 -27.101 1.00 20.00 H +ATOM 670 HB2 HIS A 45 0.361 -15.792 -26.441 1.00 20.00 H +ATOM 671 HB3 HIS A 45 0.577 -14.411 -25.312 1.00 20.00 H +ATOM 672 HD2 HIS A 45 -2.021 -16.941 -25.764 1.00 20.00 H +ATOM 673 HE1 HIS A 45 -4.277 -13.391 -25.202 1.00 20.00 H +ATOM 674 HE2 HIS A 45 -4.345 -15.927 -25.206 1.00 20.00 H +ATOM 675 N GLY A 46 2.220 -12.462 -27.758 1.00 14.10 N +ATOM 676 CA GLY A 46 3.523 -12.091 -28.291 1.00 15.66 C +ATOM 677 C GLY A 46 4.566 -11.843 -27.218 1.00 17.94 C +ATOM 678 O GLY A 46 4.577 -12.495 -26.166 1.00 17.20 O +ATOM 679 H GLY A 46 1.636 -11.734 -27.400 1.00 20.00 H +ATOM 680 HA2 GLY A 46 3.878 -12.905 -28.941 1.00 20.00 H +ATOM 681 HA3 GLY A 46 3.408 -11.172 -28.884 1.00 20.00 H +ATOM 682 N GLY A 47 5.450 -10.882 -27.486 1.00 15.09 N +ATOM 683 CA GLY A 47 6.714 -10.799 -26.789 1.00 15.10 C +ATOM 684 C GLY A 47 6.709 -10.121 -25.447 1.00 13.64 C +ATOM 685 O GLY A 47 7.776 -9.992 -24.840 1.00 18.89 O +ATOM 686 H GLY A 47 5.234 -10.202 -28.186 1.00 20.00 H +ATOM 687 HA2 GLY A 47 7.080 -11.826 -26.641 1.00 20.00 H +ATOM 688 HA3 GLY A 47 7.414 -10.250 -27.436 1.00 20.00 H +ATOM 689 N GLY A 48 5.554 -9.666 -24.972 1.00 13.92 N +ATOM 690 CA GLY A 48 5.479 -8.978 -23.697 1.00 17.83 C +ATOM 691 C GLY A 48 4.882 -9.866 -22.625 1.00 13.18 C +ATOM 692 O GLY A 48 5.194 -11.063 -22.542 1.00 14.95 O +ATOM 693 H GLY A 48 4.719 -9.801 -25.505 1.00 20.00 H +ATOM 694 HA2 GLY A 48 6.493 -8.679 -23.391 1.00 20.00 H +ATOM 695 HA3 GLY A 48 4.851 -8.082 -23.810 1.00 20.00 H +ATOM 696 N VAL A 49 4.016 -9.275 -21.802 1.00 12.60 N +ATOM 697 CA VAL A 49 3.302 -10.004 -20.759 1.00 13.54 C +ATOM 698 C VAL A 49 2.589 -11.230 -21.329 1.00 12.50 C +ATOM 699 O VAL A 49 2.627 -12.314 -20.736 1.00 13.65 O +ATOM 700 CB VAL A 49 2.320 -9.046 -20.058 1.00 15.37 C +ATOM 701 CG1 VAL A 49 1.324 -9.816 -19.215 1.00 17.06 C +ATOM 702 CG2 VAL A 49 3.096 -7.992 -19.239 1.00 13.77 C +ATOM 703 H VAL A 49 3.849 -8.294 -21.903 1.00 20.00 H +ATOM 704 HA VAL A 49 4.027 -10.352 -20.008 1.00 20.00 H +ATOM 705 HB VAL A 49 1.760 -8.512 -20.840 1.00 20.00 H +ATOM 706 HG11 VAL A 49 0.635 -9.112 -18.726 1.00 20.00 H +ATOM 707 HG12 VAL A 49 0.752 -10.501 -19.858 1.00 20.00 H +ATOM 708 HG13 VAL A 49 1.862 -10.395 -18.449 1.00 20.00 H +ATOM 709 HG21 VAL A 49 2.384 -7.315 -18.744 1.00 20.00 H +ATOM 710 HG22 VAL A 49 3.710 -8.498 -18.479 1.00 20.00 H +ATOM 711 HG23 VAL A 49 3.747 -7.413 -19.910 1.00 20.00 H +ATOM 712 N ALA A 50 1.939 -11.078 -22.485 1.00 14.49 N +ATOM 713 CA ALA A 50 1.095 -12.146 -23.026 1.00 13.47 C +ATOM 714 C ALA A 50 1.880 -13.435 -23.234 1.00 13.42 C +ATOM 715 O ALA A 50 1.438 -14.520 -22.833 1.00 15.03 O +ATOM 716 CB ALA A 50 0.462 -11.689 -24.337 1.00 13.62 C +ATOM 717 H ALA A 50 2.030 -10.220 -22.991 1.00 20.00 H +ATOM 718 HA ALA A 50 0.285 -12.353 -22.311 1.00 20.00 H +ATOM 719 HB1 ALA A 50 -0.171 -12.494 -24.739 1.00 20.00 H +ATOM 720 HB2 ALA A 50 -0.153 -10.795 -24.155 1.00 20.00 H +ATOM 721 HB3 ALA A 50 1.254 -11.448 -25.062 1.00 20.00 H +ATOM 722 N GLY A 51 3.053 -13.339 -23.867 1.00 13.53 N +ATOM 723 CA GLY A 51 3.845 -14.534 -24.094 1.00 16.09 C +ATOM 724 C GLY A 51 4.425 -15.122 -22.824 1.00 14.72 C +ATOM 725 O GLY A 51 4.587 -16.345 -22.725 1.00 17.40 O +ATOM 726 H GLY A 51 3.383 -12.449 -24.182 1.00 20.00 H +ATOM 727 HA2 GLY A 51 3.204 -15.292 -24.568 1.00 20.00 H +ATOM 728 HA3 GLY A 51 4.674 -14.279 -24.771 1.00 20.00 H +ATOM 729 N ALA A 52 4.755 -14.269 -21.846 1.00 16.48 N +ATOM 730 CA ALA A 52 5.254 -14.756 -20.562 1.00 16.28 C +ATOM 731 C ALA A 52 4.170 -15.517 -19.807 1.00 13.16 C +ATOM 732 O ALA A 52 4.414 -16.619 -19.294 1.00 16.55 O +ATOM 733 CB ALA A 52 5.773 -13.584 -19.726 1.00 14.80 C +ATOM 734 H ALA A 52 4.659 -13.285 -21.996 1.00 20.00 H +ATOM 735 HA ALA A 52 6.093 -15.444 -20.743 1.00 20.00 H +ATOM 736 HB1 ALA A 52 6.147 -13.958 -18.761 1.00 20.00 H +ATOM 737 HB2 ALA A 52 6.590 -13.082 -20.266 1.00 20.00 H +ATOM 738 HB3 ALA A 52 4.956 -12.869 -19.550 1.00 20.00 H +ATOM 739 N LEU A 53 2.958 -14.954 -19.743 1.00 14.06 N +ATOM 740 CA LEU A 53 1.837 -15.693 -19.169 1.00 13.57 C +ATOM 741 C LEU A 53 1.604 -17.005 -19.916 1.00 14.18 C +ATOM 742 O LEU A 53 1.483 -18.074 -19.301 1.00 15.94 O +ATOM 743 CB LEU A 53 0.564 -14.847 -19.188 1.00 14.07 C +ATOM 744 CG LEU A 53 0.554 -13.597 -18.312 1.00 12.01 C +ATOM 745 CD1 LEU A 53 -0.686 -12.776 -18.677 1.00 17.04 C +ATOM 746 CD2 LEU A 53 0.563 -13.961 -16.840 1.00 14.17 C +ATOM 747 H LEU A 53 2.820 -14.026 -20.089 1.00 20.00 H +ATOM 748 HA LEU A 53 2.069 -15.935 -18.121 1.00 20.00 H +ATOM 749 HB2 LEU A 53 0.393 -14.527 -20.226 1.00 20.00 H +ATOM 750 HB3 LEU A 53 -0.267 -15.489 -18.861 1.00 20.00 H +ATOM 751 HG LEU A 53 1.450 -13.000 -18.537 1.00 20.00 H +ATOM 752 HD11 LEU A 53 -0.719 -11.866 -18.059 1.00 20.00 H +ATOM 753 HD12 LEU A 53 -0.640 -12.496 -19.740 1.00 20.00 H +ATOM 754 HD13 LEU A 53 -1.590 -13.376 -18.495 1.00 20.00 H +ATOM 755 HD21 LEU A 53 0.556 -13.043 -16.235 1.00 20.00 H +ATOM 756 HD22 LEU A 53 -0.328 -14.562 -16.606 1.00 20.00 H +ATOM 757 HD23 LEU A 53 1.468 -14.543 -16.612 1.00 20.00 H +ATOM 758 N ASN A 54 1.548 -16.950 -21.248 1.00 15.29 N +ATOM 759 CA ASN A 54 1.256 -18.159 -22.012 1.00 16.05 C +ATOM 760 C ASN A 54 2.308 -19.243 -21.782 1.00 17.81 C +ATOM 761 O ASN A 54 1.966 -20.425 -21.598 1.00 17.56 O +ATOM 762 CB ASN A 54 1.154 -17.831 -23.496 1.00 14.63 C +ATOM 763 CG ASN A 54 0.834 -19.066 -24.324 1.00 18.05 C +ATOM 764 ND2 ASN A 54 1.679 -19.353 -25.314 1.00 21.53 N +ATOM 765 OD1 ASN A 54 -0.142 -19.777 -24.048 1.00 17.88 O +ATOM 766 H ASN A 54 1.706 -16.083 -21.721 1.00 20.00 H +ATOM 767 HA ASN A 54 0.284 -18.557 -21.686 1.00 20.00 H +ATOM 768 HB2 ASN A 54 0.357 -17.087 -23.643 1.00 20.00 H +ATOM 769 HB3 ASN A 54 2.113 -17.413 -23.835 1.00 20.00 H +ATOM 770 HD21 ASN A 54 1.538 -20.172 -25.870 1.00 20.00 H +ATOM 771 HD22 ASN A 54 2.454 -18.749 -25.501 1.00 20.00 H +ATOM 772 N LYS A 55 3.593 -18.865 -21.797 1.00 18.03 N +ATOM 773 CA LYS A 55 4.662 -19.835 -21.566 1.00 18.73 C +ATOM 774 C LYS A 55 4.510 -20.491 -20.202 1.00 18.10 C +ATOM 775 O LYS A 55 4.735 -21.696 -20.051 1.00 21.40 O +ATOM 776 CB LYS A 55 6.023 -19.144 -21.682 1.00 21.22 C +ATOM 777 CG LYS A 55 7.216 -20.030 -21.358 1.00 29.67 C +ATOM 778 CD LYS A 55 8.515 -19.231 -21.271 1.00 34.36 C +ATOM 779 CE LYS A 55 9.722 -20.156 -21.119 1.00 45.74 C +ATOM 780 NZ LYS A 55 11.020 -19.424 -21.142 1.00 46.61 N1+ +ATOM 781 H LYS A 55 3.824 -17.907 -21.968 1.00 20.00 H +ATOM 782 HA LYS A 55 4.608 -20.620 -22.335 1.00 20.00 H +ATOM 783 HB2 LYS A 55 6.136 -18.781 -22.714 1.00 20.00 H +ATOM 784 HB3 LYS A 55 6.033 -18.289 -20.990 1.00 20.00 H +ATOM 785 HG2 LYS A 55 7.038 -20.526 -20.392 1.00 20.00 H +ATOM 786 HG3 LYS A 55 7.319 -20.790 -22.147 1.00 20.00 H +ATOM 787 HD2 LYS A 55 8.632 -18.635 -22.188 1.00 20.00 H +ATOM 788 HD3 LYS A 55 8.466 -18.559 -20.401 1.00 20.00 H +ATOM 789 HE2 LYS A 55 9.637 -20.690 -20.161 1.00 20.00 H +ATOM 790 HE3 LYS A 55 9.714 -20.882 -21.945 1.00 20.00 H +ATOM 791 HZ1 LYS A 55 11.772 -20.075 -21.039 1.00 20.00 H +ATOM 792 HZ2 LYS A 55 11.114 -18.940 -22.012 1.00 20.00 H +ATOM 793 HZ3 LYS A 55 11.044 -18.765 -20.390 1.00 20.00 H +ATOM 794 N ALA A 56 4.115 -19.711 -19.196 1.00 17.58 N +ATOM 795 CA ALA A 56 3.940 -20.264 -17.860 1.00 18.58 C +ATOM 796 C ALA A 56 2.711 -21.161 -17.737 1.00 17.69 C +ATOM 797 O ALA A 56 2.623 -21.913 -16.759 1.00 23.45 O +ATOM 798 CB ALA A 56 3.872 -19.128 -16.836 1.00 18.04 C +ATOM 799 H ALA A 56 3.938 -18.740 -19.359 1.00 20.00 H +ATOM 800 HA ALA A 56 4.822 -20.875 -17.618 1.00 20.00 H +ATOM 801 HB1 ALA A 56 3.740 -19.549 -15.828 1.00 20.00 H +ATOM 802 HB2 ALA A 56 4.805 -18.547 -16.871 1.00 20.00 H +ATOM 803 HB3 ALA A 56 3.022 -18.471 -17.073 1.00 20.00 H +ATOM 804 N THR A 57 1.766 -21.108 -18.686 1.00 18.33 N +ATOM 805 CA THR A 57 0.687 -22.089 -18.763 1.00 20.02 C +ATOM 806 C THR A 57 1.007 -23.241 -19.707 1.00 22.59 C +ATOM 807 O THR A 57 0.103 -24.021 -20.039 1.00 22.77 O +ATOM 808 CB THR A 57 -0.634 -21.449 -19.219 1.00 20.71 C +ATOM 809 CG2 THR A 57 -0.953 -20.215 -18.420 1.00 16.33 C +ATOM 810 OG1 THR A 57 -0.566 -21.116 -20.612 1.00 21.32 O +ATOM 811 H THR A 57 1.801 -20.373 -19.363 1.00 20.00 H +ATOM 812 HA THR A 57 0.524 -22.511 -17.760 1.00 20.00 H +ATOM 813 HB THR A 57 -1.438 -22.182 -19.060 1.00 20.00 H +ATOM 814 HG1 THR A 57 0.330 -20.899 -20.843 1.00 20.00 H +ATOM 815 HG21 THR A 57 -1.902 -19.785 -18.772 1.00 20.00 H +ATOM 816 HG22 THR A 57 -1.043 -20.480 -17.356 1.00 20.00 H +ATOM 817 HG23 THR A 57 -0.147 -19.478 -18.547 1.00 20.00 H +ATOM 818 N ASN A 58 2.265 -23.358 -20.141 0.58 21.23 N +ATOM 819 CA ASN A 58 2.701 -24.374 -21.105 0.58 21.42 C +ATOM 820 C ASN A 58 1.763 -24.421 -22.311 0.58 22.07 C +ATOM 821 O ASN A 58 1.299 -25.480 -22.745 0.58 24.86 O +ATOM 822 CB ASN A 58 2.845 -25.747 -20.443 0.58 25.68 C +ATOM 823 CG ASN A 58 4.069 -25.828 -19.536 0.58 24.19 C +ATOM 824 ND2 ASN A 58 3.944 -25.278 -18.334 0.58 22.44 N +ATOM 825 OD1 ASN A 58 5.116 -26.370 -19.916 0.58 24.24 O +ATOM 826 H ASN A 58 2.947 -22.717 -19.789 0.58 20.00 H +ATOM 827 HA ASN A 58 3.695 -24.086 -21.476 0.58 20.00 H +ATOM 828 HB2 ASN A 58 1.946 -25.946 -19.842 0.58 20.00 H +ATOM 829 HB3 ASN A 58 2.936 -26.511 -21.229 0.58 20.00 H +ATOM 830 HD21 ASN A 58 4.714 -25.291 -17.696 0.58 20.00 H +ATOM 831 HD22 ASN A 58 3.080 -24.850 -18.067 0.58 20.00 H +ATOM 832 N ASN A 59 1.483 -23.231 -22.841 1.00 21.53 N +ATOM 833 CA ASN A 59 0.720 -22.964 -24.058 1.00 19.64 C +ATOM 834 C ASN A 59 -0.778 -23.208 -23.917 1.00 20.79 C +ATOM 835 O ASN A 59 -1.519 -23.000 -24.910 1.00 23.63 O +ATOM 836 CB ASN A 59 1.232 -23.763 -25.265 1.00 21.12 C +ATOM 837 CG ASN A 59 0.938 -23.078 -26.567 1.00 25.71 C +ATOM 838 ND2 ASN A 59 0.395 -23.827 -27.520 1.00 25.76 N +ATOM 839 OD1 ASN A 59 1.180 -21.879 -26.716 1.00 25.41 O +ATOM 840 H ASN A 59 1.834 -22.433 -22.352 1.00 20.00 H +ATOM 841 HA ASN A 59 0.848 -21.900 -24.305 1.00 20.00 H +ATOM 842 HB2 ASN A 59 2.321 -23.889 -25.170 1.00 20.00 H +ATOM 843 HB3 ASN A 59 0.747 -24.750 -25.267 1.00 20.00 H +ATOM 844 HD21 ASN A 59 0.165 -23.421 -28.404 1.00 20.00 H +ATOM 845 HD22 ASN A 59 0.217 -24.797 -27.353 1.00 20.00 H +ATOM 846 N ALA A 60 -1.264 -23.622 -22.744 1.00 17.44 N +ATOM 847 CA ALA A 60 -2.702 -23.807 -22.562 1.00 17.96 C +ATOM 848 C ALA A 60 -3.471 -22.523 -22.859 1.00 20.94 C +ATOM 849 O ALA A 60 -4.567 -22.565 -23.433 1.00 19.05 O +ATOM 850 CB ALA A 60 -2.995 -24.295 -21.141 1.00 23.66 C +ATOM 851 H ALA A 60 -0.640 -23.807 -21.985 1.00 20.00 H +ATOM 852 HA ALA A 60 -3.050 -24.580 -23.263 1.00 20.00 H +ATOM 853 HB1 ALA A 60 -4.079 -24.431 -21.016 1.00 20.00 H +ATOM 854 HB2 ALA A 60 -2.483 -25.254 -20.970 1.00 20.00 H +ATOM 855 HB3 ALA A 60 -2.632 -23.551 -20.416 1.00 20.00 H +ATOM 856 N MET A 61 -2.906 -21.374 -22.489 1.00 17.93 N +ATOM 857 CA MET A 61 -3.583 -20.102 -22.718 1.00 16.82 C +ATOM 858 C MET A 61 -3.781 -19.834 -24.207 1.00 17.70 C +ATOM 859 O MET A 61 -4.859 -19.398 -24.629 1.00 17.21 O +ATOM 860 CB MET A 61 -2.788 -18.972 -22.061 1.00 15.13 C +ATOM 861 CG MET A 61 -3.349 -17.590 -22.335 1.00 15.78 C +ATOM 862 SD MET A 61 -2.388 -16.347 -21.484 1.00 20.59 S +ATOM 863 CE MET A 61 -2.937 -16.616 -19.804 1.00 23.62 C +ATOM 864 H MET A 61 -2.008 -21.384 -22.049 1.00 20.00 H +ATOM 865 HA MET A 61 -4.575 -20.138 -22.245 1.00 20.00 H +ATOM 866 HB2 MET A 61 -2.786 -19.136 -20.973 1.00 20.00 H +ATOM 867 HB3 MET A 61 -1.756 -19.009 -22.439 1.00 20.00 H +ATOM 868 HG2 MET A 61 -3.318 -17.394 -23.417 1.00 20.00 H +ATOM 869 HG3 MET A 61 -4.391 -17.546 -21.984 1.00 20.00 H +ATOM 870 HE1 MET A 61 -2.725 -15.721 -19.201 1.00 20.00 H +ATOM 871 HE2 MET A 61 -4.019 -16.813 -19.799 1.00 20.00 H +ATOM 872 HE3 MET A 61 -2.405 -17.480 -19.378 1.00 20.00 H +ATOM 873 N GLN A 62 -2.756 -20.101 -25.022 1.00 18.72 N +ATOM 874 CA GLN A 62 -2.853 -19.819 -26.452 1.00 17.76 C +ATOM 875 C GLN A 62 -3.857 -20.744 -27.131 1.00 16.04 C +ATOM 876 O GLN A 62 -4.591 -20.315 -28.028 1.00 18.04 O +ATOM 877 CB GLN A 62 -1.481 -19.961 -27.108 1.00 15.85 C +ATOM 878 CG GLN A 62 -1.452 -19.522 -28.563 1.00 16.93 C +ATOM 879 CD GLN A 62 -1.759 -18.056 -28.690 1.00 16.80 C +ATOM 880 NE2 GLN A 62 -2.969 -17.735 -29.100 1.00 17.08 N +ATOM 881 OE1 GLN A 62 -0.914 -17.218 -28.389 1.00 18.05 O +ATOM 882 H GLN A 62 -1.916 -20.497 -24.650 1.00 20.00 H +ATOM 883 HA GLN A 62 -3.193 -18.782 -26.590 1.00 20.00 H +ATOM 884 HB2 GLN A 62 -0.762 -19.347 -26.546 1.00 20.00 H +ATOM 885 HB3 GLN A 62 -1.180 -21.018 -27.058 1.00 20.00 H +ATOM 886 HG2 GLN A 62 -0.452 -19.717 -28.978 1.00 20.00 H +ATOM 887 HG3 GLN A 62 -2.201 -20.097 -29.127 1.00 20.00 H +ATOM 888 HE21 GLN A 62 -3.232 -16.773 -29.177 1.00 20.00 H +ATOM 889 HE22 GLN A 62 -3.624 -18.453 -29.334 1.00 20.00 H +ATOM 890 N VAL A 63 -3.892 -22.019 -26.724 1.00 16.07 N +ATOM 891 CA VAL A 63 -4.857 -22.960 -27.294 1.00 16.17 C +ATOM 892 C VAL A 63 -6.277 -22.522 -26.968 1.00 17.91 C +ATOM 893 O VAL A 63 -7.166 -22.535 -27.829 1.00 18.46 O +ATOM 894 CB VAL A 63 -4.579 -24.388 -26.783 1.00 17.82 C +ATOM 895 CG1 VAL A 63 -5.677 -25.325 -27.221 1.00 20.01 C +ATOM 896 CG2 VAL A 63 -3.226 -24.870 -27.281 1.00 20.46 C +ATOM 897 H VAL A 63 -3.252 -22.332 -26.023 1.00 20.00 H +ATOM 898 HA VAL A 63 -4.744 -22.966 -28.388 1.00 20.00 H +ATOM 899 HB VAL A 63 -4.557 -24.362 -25.684 1.00 20.00 H +ATOM 900 HG11 VAL A 63 -5.465 -26.338 -26.849 1.00 20.00 H +ATOM 901 HG12 VAL A 63 -6.638 -24.979 -26.814 1.00 20.00 H +ATOM 902 HG13 VAL A 63 -5.729 -25.341 -28.320 1.00 20.00 H +ATOM 903 HG21 VAL A 63 -3.040 -25.889 -26.910 1.00 20.00 H +ATOM 904 HG22 VAL A 63 -3.220 -24.874 -28.381 1.00 20.00 H +ATOM 905 HG23 VAL A 63 -2.439 -24.196 -26.913 1.00 20.00 H +ATOM 906 N GLU A 64 -6.513 -22.137 -25.714 1.00 19.30 N +ATOM 907 CA GLU A 64 -7.822 -21.629 -25.320 1.00 17.96 C +ATOM 908 C GLU A 64 -8.163 -20.355 -26.078 1.00 18.84 C +ATOM 909 O GLU A 64 -9.299 -20.183 -26.539 1.00 19.25 O +ATOM 910 CB GLU A 64 -7.840 -21.365 -23.815 1.00 18.05 C +ATOM 911 CG GLU A 64 -9.176 -20.924 -23.285 1.00 20.59 C +ATOM 912 CD GLU A 64 -9.065 -20.321 -21.907 1.00 25.64 C +ATOM 913 OE1 GLU A 64 -7.971 -19.788 -21.576 1.00 25.79 O +ATOM 914 OE2 GLU A 64 -10.064 -20.383 -21.156 1.00 27.38 O1- +ATOM 915 H GLU A 64 -5.782 -22.197 -25.034 1.00 20.00 H +ATOM 916 HA GLU A 64 -8.588 -22.385 -25.548 1.00 20.00 H +ATOM 917 HB2 GLU A 64 -7.552 -22.292 -23.298 1.00 20.00 H +ATOM 918 HB3 GLU A 64 -7.104 -20.578 -23.593 1.00 20.00 H +ATOM 919 HG2 GLU A 64 -9.599 -20.173 -23.968 1.00 20.00 H +ATOM 920 HG3 GLU A 64 -9.845 -21.796 -23.239 1.00 20.00 H +ATOM 921 N SER A 65 -7.182 -19.459 -26.225 1.00 16.95 N +ATOM 922 CA SER A 65 -7.405 -18.193 -26.920 1.00 16.42 C +ATOM 923 C SER A 65 -7.764 -18.417 -28.380 1.00 17.96 C +ATOM 924 O SER A 65 -8.677 -17.767 -28.904 1.00 17.12 O +ATOM 925 CB SER A 65 -6.159 -17.315 -26.812 1.00 16.08 C +ATOM 926 OG SER A 65 -5.916 -16.939 -25.464 1.00 16.90 O +ATOM 927 H SER A 65 -6.276 -19.659 -25.851 1.00 20.00 H +ATOM 928 HA SER A 65 -8.240 -17.663 -26.438 1.00 20.00 H +ATOM 929 HB2 SER A 65 -5.291 -17.874 -27.191 1.00 20.00 H +ATOM 930 HB3 SER A 65 -6.304 -16.408 -27.418 1.00 20.00 H +ATOM 931 HG SER A 65 -6.021 -17.696 -24.900 1.00 20.00 H +ATOM 932 N ASP A 66 -7.055 -19.332 -29.051 1.00 18.60 N +ATOM 933 CA ASP A 66 -7.366 -19.642 -30.446 1.00 18.03 C +ATOM 934 C ASP A 66 -8.801 -20.130 -30.601 1.00 19.06 C +ATOM 935 O ASP A 66 -9.487 -19.777 -31.566 1.00 19.43 O +ATOM 936 CB ASP A 66 -6.395 -20.694 -30.976 1.00 17.99 C +ATOM 937 CG ASP A 66 -4.988 -20.164 -31.162 1.00 21.88 C +ATOM 938 OD1 ASP A 66 -4.788 -18.933 -31.115 1.00 25.24 O +ATOM 939 OD2 ASP A 66 -4.077 -20.994 -31.366 1.00 28.77 O1- +ATOM 940 H ASP A 66 -6.304 -19.809 -28.594 1.00 20.00 H +ATOM 941 HA ASP A 66 -7.246 -18.730 -31.050 1.00 20.00 H +ATOM 942 HB2 ASP A 66 -6.362 -21.531 -30.263 1.00 20.00 H +ATOM 943 HB3 ASP A 66 -6.765 -21.054 -31.947 1.00 20.00 H +ATOM 944 N ASP A 67 -9.260 -20.975 -29.678 1.00 19.30 N +ATOM 945 CA ASP A 67 -10.616 -21.496 -29.764 1.00 19.39 C +ATOM 946 C ASP A 67 -11.638 -20.394 -29.528 1.00 18.56 C +ATOM 947 O ASP A 67 -12.664 -20.331 -30.215 1.00 21.35 O +ATOM 948 CB ASP A 67 -10.790 -22.634 -28.760 1.00 22.53 C +ATOM 949 CG ASP A 67 -12.200 -23.168 -28.731 1.00 34.31 C +ATOM 950 OD1 ASP A 67 -12.545 -23.993 -29.600 1.00 36.57 O +ATOM 951 OD2 ASP A 67 -12.970 -22.750 -27.842 1.00 39.60 O1- +ATOM 952 H ASP A 67 -8.668 -21.253 -28.921 1.00 20.00 H +ATOM 953 HA ASP A 67 -10.779 -21.904 -30.773 1.00 20.00 H +ATOM 954 HB2 ASP A 67 -10.108 -23.453 -29.033 1.00 20.00 H +ATOM 955 HB3 ASP A 67 -10.533 -22.262 -27.757 1.00 20.00 H +ATOM 956 N TYR A 68 -11.358 -19.500 -28.575 1.00 18.24 N +ATOM 957 CA TYR A 68 -12.242 -18.363 -28.336 1.00 20.44 C +ATOM 958 C TYR A 68 -12.397 -17.509 -29.589 1.00 19.98 C +ATOM 959 O TYR A 68 -13.510 -17.094 -29.940 1.00 20.17 O +ATOM 960 CB TYR A 68 -11.703 -17.516 -27.178 1.00 18.44 C +ATOM 961 CG TYR A 68 -12.449 -16.208 -27.022 1.00 21.62 C +ATOM 962 CD1 TYR A 68 -13.557 -16.117 -26.197 1.00 24.35 C +ATOM 963 CD2 TYR A 68 -12.068 -15.077 -27.733 1.00 22.65 C +ATOM 964 CE1 TYR A 68 -14.256 -14.932 -26.071 1.00 23.41 C +ATOM 965 CE2 TYR A 68 -12.765 -13.897 -27.619 1.00 28.16 C +ATOM 966 CZ TYR A 68 -13.856 -13.827 -26.785 1.00 27.27 C +ATOM 967 OH TYR A 68 -14.551 -12.642 -26.671 1.00 36.95 O +ATOM 968 H TYR A 68 -10.534 -19.611 -28.019 1.00 20.00 H +ATOM 969 HA TYR A 68 -13.236 -18.737 -28.051 1.00 20.00 H +ATOM 970 HB2 TYR A 68 -11.800 -18.091 -26.245 1.00 20.00 H +ATOM 971 HB3 TYR A 68 -10.641 -17.297 -27.365 1.00 20.00 H +ATOM 972 HD1 TYR A 68 -13.880 -16.986 -25.643 1.00 20.00 H +ATOM 973 HD2 TYR A 68 -11.210 -15.125 -28.387 1.00 20.00 H +ATOM 974 HE1 TYR A 68 -15.112 -14.874 -25.415 1.00 20.00 H +ATOM 975 HE2 TYR A 68 -12.457 -13.029 -28.182 1.00 20.00 H +ATOM 976 HH TYR A 68 -14.606 -12.223 -27.522 1.00 20.00 H +ATOM 977 N ILE A 69 -11.281 -17.223 -30.264 1.00 18.25 N +ATOM 978 CA ILE A 69 -11.291 -16.327 -31.418 1.00 18.50 C +ATOM 979 C ILE A 69 -11.986 -16.981 -32.607 1.00 20.13 C +ATOM 980 O ILE A 69 -12.704 -16.314 -33.366 1.00 23.15 O +ATOM 981 CB ILE A 69 -9.848 -15.900 -31.750 1.00 19.51 C +ATOM 982 CG1 ILE A 69 -9.306 -14.954 -30.674 1.00 23.04 C +ATOM 983 CG2 ILE A 69 -9.755 -15.253 -33.128 1.00 24.39 C +ATOM 984 CD1 ILE A 69 -10.044 -13.638 -30.583 1.00 25.93 C +ATOM 985 H ILE A 69 -10.417 -17.632 -29.972 1.00 20.00 H +ATOM 986 HA ILE A 69 -11.855 -15.420 -31.155 1.00 20.00 H +ATOM 987 HB ILE A 69 -9.221 -16.804 -31.755 1.00 20.00 H +ATOM 988 HG12 ILE A 69 -9.380 -15.460 -29.700 1.00 20.00 H +ATOM 989 HG13 ILE A 69 -8.250 -14.743 -30.899 1.00 20.00 H +ATOM 990 HG21 ILE A 69 -8.713 -14.963 -33.328 1.00 20.00 H +ATOM 991 HG22 ILE A 69 -10.089 -15.970 -33.893 1.00 20.00 H +ATOM 992 HG23 ILE A 69 -10.396 -14.360 -33.158 1.00 20.00 H +ATOM 993 HD11 ILE A 69 -9.596 -13.020 -29.791 1.00 20.00 H +ATOM 994 HD12 ILE A 69 -9.972 -13.110 -31.545 1.00 20.00 H +ATOM 995 HD13 ILE A 69 -11.102 -13.826 -30.346 1.00 20.00 H +ATOM 996 N ALA A 70 -11.800 -18.293 -32.789 1.00 19.26 N +ATOM 997 CA ALA A 70 -12.483 -18.978 -33.883 1.00 20.45 C +ATOM 998 C ALA A 70 -13.999 -18.880 -33.739 1.00 22.89 C +ATOM 999 O ALA A 70 -14.718 -18.786 -34.742 1.00 27.39 O +ATOM 1000 CB ALA A 70 -12.037 -20.439 -33.945 1.00 20.50 C +ATOM 1001 H ALA A 70 -11.195 -18.803 -32.178 1.00 20.00 H +ATOM 1002 HA ALA A 70 -12.201 -18.498 -34.832 1.00 20.00 H +ATOM 1003 HB1 ALA A 70 -12.556 -20.947 -34.771 1.00 20.00 H +ATOM 1004 HB2 ALA A 70 -10.951 -20.484 -34.112 1.00 20.00 H +ATOM 1005 HB3 ALA A 70 -12.283 -20.938 -32.996 1.00 20.00 H +ATOM 1006 N THR A 71 -14.496 -18.868 -32.503 1.00 22.53 N +ATOM 1007 CA THR A 71 -15.933 -18.780 -32.258 1.00 20.96 C +ATOM 1008 C THR A 71 -16.436 -17.340 -32.293 1.00 21.16 C +ATOM 1009 O THR A 71 -17.477 -17.052 -32.895 1.00 21.88 O +ATOM 1010 CB THR A 71 -16.262 -19.406 -30.904 1.00 21.87 C +ATOM 1011 CG2 THR A 71 -17.690 -19.086 -30.496 1.00 22.49 C +ATOM 1012 OG1 THR A 71 -16.101 -20.826 -30.985 1.00 23.12 O +ATOM 1013 H THR A 71 -13.870 -18.920 -31.725 1.00 20.00 H +ATOM 1014 HA THR A 71 -16.464 -19.348 -33.036 1.00 20.00 H +ATOM 1015 HB THR A 71 -15.577 -18.993 -30.149 1.00 20.00 H +ATOM 1016 HG1 THR A 71 -15.191 -21.051 -30.832 1.00 20.00 H +ATOM 1017 HG21 THR A 71 -17.905 -19.546 -29.520 1.00 20.00 H +ATOM 1018 HG22 THR A 71 -17.815 -17.996 -30.423 1.00 20.00 H +ATOM 1019 HG23 THR A 71 -18.385 -19.485 -31.250 1.00 20.00 H +ATOM 1020 N ASN A 72 -15.732 -16.433 -31.621 1.00 20.71 N +ATOM 1021 CA ASN A 72 -16.251 -15.098 -31.370 1.00 21.18 C +ATOM 1022 C ASN A 72 -15.633 -14.009 -32.225 1.00 21.29 C +ATOM 1023 O ASN A 72 -16.108 -12.867 -32.172 1.00 23.55 O +ATOM 1024 CB ASN A 72 -16.055 -14.738 -29.898 1.00 21.17 C +ATOM 1025 CG ASN A 72 -16.746 -15.706 -28.982 1.00 24.44 C +ATOM 1026 ND2 ASN A 72 -18.064 -15.602 -28.908 1.00 27.21 N +ATOM 1027 OD1 ASN A 72 -16.110 -16.565 -28.372 1.00 26.18 O +ATOM 1028 H ASN A 72 -14.824 -16.675 -31.280 1.00 20.00 H +ATOM 1029 HA ASN A 72 -17.333 -15.103 -31.568 1.00 20.00 H +ATOM 1030 HB2 ASN A 72 -14.978 -14.743 -29.672 1.00 20.00 H +ATOM 1031 HB3 ASN A 72 -16.462 -13.731 -29.722 1.00 20.00 H +ATOM 1032 HD21 ASN A 72 -18.585 -16.238 -28.338 1.00 20.00 H +ATOM 1033 HD22 ASN A 72 -18.539 -14.887 -29.422 1.00 20.00 H +ATOM 1034 N GLY A 73 -14.595 -14.309 -32.992 1.00 21.26 N +ATOM 1035 CA GLY A 73 -13.913 -13.290 -33.751 1.00 21.26 C +ATOM 1036 C GLY A 73 -13.067 -12.407 -32.858 1.00 19.41 C +ATOM 1037 O GLY A 73 -13.024 -12.575 -31.635 1.00 19.51 O +ATOM 1038 H GLY A 73 -14.280 -15.257 -33.045 1.00 20.00 H +ATOM 1039 HA2 GLY A 73 -13.263 -13.773 -34.495 1.00 20.00 H +ATOM 1040 HA3 GLY A 73 -14.660 -12.667 -34.266 1.00 20.00 H +ATOM 1041 N PRO A 74 -12.393 -11.427 -33.456 1.00 20.99 N +ATOM 1042 CA PRO A 74 -11.482 -10.582 -32.681 1.00 20.85 C +ATOM 1043 C PRO A 74 -12.216 -9.688 -31.693 1.00 18.56 C +ATOM 1044 O PRO A 74 -13.380 -9.320 -31.881 1.00 21.42 O +ATOM 1045 CB PRO A 74 -10.768 -9.748 -33.754 1.00 22.46 C +ATOM 1046 CG PRO A 74 -11.698 -9.744 -34.908 1.00 21.68 C +ATOM 1047 CD PRO A 74 -12.345 -11.113 -34.893 1.00 20.51 C +ATOM 1048 HA PRO A 74 -10.746 -11.200 -32.146 1.00 20.00 H +ATOM 1049 HB2 PRO A 74 -10.591 -8.723 -33.395 1.00 20.00 H +ATOM 1050 HB3 PRO A 74 -9.809 -10.210 -34.030 1.00 20.00 H +ATOM 1051 HG2 PRO A 74 -12.457 -8.956 -34.791 1.00 20.00 H +ATOM 1052 HG3 PRO A 74 -11.148 -9.586 -35.848 1.00 20.00 H +ATOM 1053 HD2 PRO A 74 -13.355 -11.080 -35.327 1.00 20.00 H +ATOM 1054 HD3 PRO A 74 -11.735 -11.847 -35.440 1.00 20.00 H +ATOM 1055 N LEU A 75 -11.507 -9.344 -30.624 1.00 17.37 N +ATOM 1056 CA LEU A 75 -11.981 -8.318 -29.710 1.00 15.64 C +ATOM 1057 C LEU A 75 -11.950 -6.951 -30.395 1.00 19.19 C +ATOM 1058 O LEU A 75 -11.390 -6.777 -31.483 1.00 22.29 O +ATOM 1059 CB LEU A 75 -11.131 -8.303 -28.436 1.00 15.66 C +ATOM 1060 CG LEU A 75 -11.279 -9.430 -27.392 1.00 16.37 C +ATOM 1061 CD1 LEU A 75 -11.091 -10.816 -27.967 1.00 31.12 C +ATOM 1062 CD2 LEU A 75 -10.299 -9.215 -26.237 1.00 18.48 C +ATOM 1063 H LEU A 75 -10.634 -9.798 -30.445 1.00 20.00 H +ATOM 1064 HA LEU A 75 -13.021 -8.538 -29.427 1.00 20.00 H +ATOM 1065 HB2 LEU A 75 -10.079 -8.305 -28.757 1.00 20.00 H +ATOM 1066 HB3 LEU A 75 -11.354 -7.359 -27.917 1.00 20.00 H +ATOM 1067 HG LEU A 75 -12.298 -9.370 -26.982 1.00 20.00 H +ATOM 1068 HD11 LEU A 75 -11.210 -11.564 -27.169 1.00 20.00 H +ATOM 1069 HD12 LEU A 75 -11.843 -10.993 -28.750 1.00 20.00 H +ATOM 1070 HD13 LEU A 75 -10.083 -10.900 -28.400 1.00 20.00 H +ATOM 1071 HD21 LEU A 75 -10.415 -10.024 -25.501 1.00 20.00 H +ATOM 1072 HD22 LEU A 75 -9.270 -9.217 -26.625 1.00 20.00 H +ATOM 1073 HD23 LEU A 75 -10.507 -8.249 -25.755 1.00 20.00 H +ATOM 1074 N LYS A 76 -12.597 -5.978 -29.763 1.00 20.50 N +ATOM 1075 CA LYS A 76 -12.443 -4.583 -30.149 1.00 22.83 C +ATOM 1076 C LYS A 76 -11.310 -3.963 -29.345 1.00 16.96 C +ATOM 1077 O LYS A 76 -11.032 -4.372 -28.216 1.00 17.47 O +ATOM 1078 CB LYS A 76 -13.734 -3.799 -29.914 1.00 24.33 C +ATOM 1079 CG LYS A 76 -14.911 -4.260 -30.780 1.00 30.94 C +ATOM 1080 CD LYS A 76 -16.157 -3.415 -30.541 1.00 43.90 C +ATOM 1081 CE LYS A 76 -17.319 -3.870 -31.423 1.00 53.62 C +ATOM 1082 NZ LYS A 76 -18.555 -3.049 -31.225 1.00 61.90 N1+ +ATOM 1083 H LYS A 76 -13.205 -6.210 -29.003 1.00 20.00 H +ATOM 1084 HA LYS A 76 -12.188 -4.524 -31.217 1.00 20.00 H +ATOM 1085 HB2 LYS A 76 -14.018 -3.910 -28.857 1.00 20.00 H +ATOM 1086 HB3 LYS A 76 -13.539 -2.739 -30.132 1.00 20.00 H +ATOM 1087 HG2 LYS A 76 -14.626 -4.181 -31.839 1.00 20.00 H +ATOM 1088 HG3 LYS A 76 -15.141 -5.308 -30.539 1.00 20.00 H +ATOM 1089 HD2 LYS A 76 -16.453 -3.505 -29.485 1.00 20.00 H +ATOM 1090 HD3 LYS A 76 -15.925 -2.364 -30.769 1.00 20.00 H +ATOM 1091 HE2 LYS A 76 -17.011 -3.793 -32.476 1.00 20.00 H +ATOM 1092 HE3 LYS A 76 -17.552 -4.918 -31.184 1.00 20.00 H +ATOM 1093 HZ1 LYS A 76 -19.281 -3.388 -31.824 1.00 20.00 H +ATOM 1094 HZ2 LYS A 76 -18.851 -3.116 -30.272 1.00 20.00 H +ATOM 1095 HZ3 LYS A 76 -18.360 -2.094 -31.447 1.00 20.00 H +ATOM 1096 N VAL A 77 -10.638 -2.980 -29.944 1.00 18.38 N +ATOM 1097 CA VAL A 77 -9.641 -2.230 -29.189 1.00 18.05 C +ATOM 1098 C VAL A 77 -10.342 -1.526 -28.042 1.00 17.38 C +ATOM 1099 O VAL A 77 -11.384 -0.883 -28.228 1.00 20.97 O +ATOM 1100 CB VAL A 77 -8.906 -1.232 -30.096 1.00 19.12 C +ATOM 1101 CG1 VAL A 77 -7.889 -0.440 -29.278 1.00 16.77 C +ATOM 1102 CG2 VAL A 77 -8.216 -1.962 -31.239 1.00 20.59 C +ATOM 1103 H VAL A 77 -10.816 -2.759 -30.903 1.00 20.00 H +ATOM 1104 HA VAL A 77 -8.900 -2.928 -28.771 1.00 20.00 H +ATOM 1105 HB VAL A 77 -9.643 -0.532 -30.517 1.00 20.00 H +ATOM 1106 HG11 VAL A 77 -7.366 0.273 -29.933 1.00 20.00 H +ATOM 1107 HG12 VAL A 77 -8.409 0.109 -28.479 1.00 20.00 H +ATOM 1108 HG13 VAL A 77 -7.159 -1.132 -28.832 1.00 20.00 H +ATOM 1109 HG21 VAL A 77 -7.695 -1.234 -31.878 1.00 20.00 H +ATOM 1110 HG22 VAL A 77 -7.488 -2.678 -30.830 1.00 20.00 H +ATOM 1111 HG23 VAL A 77 -8.966 -2.502 -31.835 1.00 20.00 H +ATOM 1112 N GLY A 78 -9.767 -1.629 -26.845 1.00 16.70 N +ATOM 1113 CA GLY A 78 -10.426 -1.170 -25.645 1.00 17.54 C +ATOM 1114 C GLY A 78 -11.305 -2.210 -24.980 1.00 19.21 C +ATOM 1115 O GLY A 78 -11.806 -1.952 -23.875 1.00 17.78 O +ATOM 1116 H GLY A 78 -8.856 -2.035 -26.776 1.00 20.00 H +ATOM 1117 HA2 GLY A 78 -9.654 -0.860 -24.925 1.00 20.00 H +ATOM 1118 HA3 GLY A 78 -11.053 -0.305 -25.906 1.00 20.00 H +ATOM 1119 N GLY A 79 -11.515 -3.371 -25.621 1.00 18.32 N +ATOM 1120 CA GLY A 79 -12.368 -4.410 -25.082 1.00 17.51 C +ATOM 1121 C GLY A 79 -11.601 -5.462 -24.292 1.00 16.11 C +ATOM 1122 O GLY A 79 -10.390 -5.380 -24.086 1.00 16.24 O +ATOM 1123 H GLY A 79 -11.067 -3.524 -26.502 1.00 20.00 H +ATOM 1124 HA2 GLY A 79 -13.110 -3.944 -24.416 1.00 20.00 H +ATOM 1125 HA3 GLY A 79 -12.885 -4.907 -25.916 1.00 20.00 H +ATOM 1126 N SER A 80 -12.338 -6.489 -23.870 1.00 18.68 N +ATOM 1127 CA SER A 80 -11.765 -7.541 -23.043 1.00 16.34 C +ATOM 1128 C SER A 80 -12.621 -8.798 -23.124 1.00 16.11 C +ATOM 1129 O SER A 80 -13.777 -8.772 -23.560 1.00 17.62 O +ATOM 1130 CB SER A 80 -11.641 -7.094 -21.587 1.00 17.36 C +ATOM 1131 OG SER A 80 -12.925 -7.078 -20.975 1.00 18.87 O +ATOM 1132 H SER A 80 -13.303 -6.538 -24.126 1.00 20.00 H +ATOM 1133 HA SER A 80 -10.759 -7.784 -23.415 1.00 20.00 H +ATOM 1134 HB2 SER A 80 -10.987 -7.793 -21.045 1.00 20.00 H +ATOM 1135 HB3 SER A 80 -11.207 -6.084 -21.551 1.00 20.00 H +ATOM 1136 HG SER A 80 -13.465 -6.416 -21.389 1.00 20.00 H +ATOM 1137 N CYS A 81 -12.033 -9.904 -22.673 1.00 16.17 N +ATOM 1138 CA CYS A 81 -12.774 -11.129 -22.424 1.00 16.20 C +ATOM 1139 C CYS A 81 -12.140 -11.837 -21.240 1.00 16.67 C +ATOM 1140 O CYS A 81 -10.942 -11.689 -20.978 1.00 17.83 O +ATOM 1141 CB CYS A 81 -12.802 -12.060 -23.642 1.00 19.91 C +ATOM 1142 SG CYS A 81 -11.183 -12.709 -24.103 1.00 20.09 S +ATOM 1143 H CYS A 81 -11.048 -9.891 -22.500 1.00 20.00 H +ATOM 1144 HA CYS A 81 -13.812 -10.877 -22.161 1.00 20.00 H +ATOM 1145 HB2 CYS A 81 -13.463 -12.909 -23.414 1.00 20.00 H +ATOM 1146 HB3 CYS A 81 -13.207 -11.499 -24.497 1.00 20.00 H +ATOM 1147 HG CYS A 81 -11.499 -13.798 -24.738 1.00 20.00 H +ATOM 1148 N VAL A 82 -12.957 -12.594 -20.516 1.00 16.46 N +ATOM 1149 CA VAL A 82 -12.495 -13.399 -19.391 1.00 19.28 C +ATOM 1150 C VAL A 82 -12.327 -14.830 -19.873 1.00 20.50 C +ATOM 1151 O VAL A 82 -13.283 -15.450 -20.357 1.00 22.30 O +ATOM 1152 CB VAL A 82 -13.472 -13.347 -18.208 1.00 22.65 C +ATOM 1153 CG1 VAL A 82 -12.969 -14.254 -17.084 1.00 23.76 C +ATOM 1154 CG2 VAL A 82 -13.651 -11.925 -17.711 1.00 23.64 C +ATOM 1155 H VAL A 82 -13.929 -12.613 -20.752 1.00 20.00 H +ATOM 1156 HA VAL A 82 -11.518 -13.026 -19.051 1.00 20.00 H +ATOM 1157 HB VAL A 82 -14.448 -13.724 -18.548 1.00 20.00 H +ATOM 1158 HG11 VAL A 82 -13.671 -14.214 -16.238 1.00 20.00 H +ATOM 1159 HG12 VAL A 82 -12.897 -15.288 -17.452 1.00 20.00 H +ATOM 1160 HG13 VAL A 82 -11.977 -13.912 -16.753 1.00 20.00 H +ATOM 1161 HG21 VAL A 82 -14.354 -11.917 -16.865 1.00 20.00 H +ATOM 1162 HG22 VAL A 82 -12.680 -11.526 -17.383 1.00 20.00 H +ATOM 1163 HG23 VAL A 82 -14.049 -11.300 -18.524 1.00 20.00 H +ATOM 1164 N LEU A 83 -11.124 -15.359 -19.731 1.00 16.55 N +ATOM 1165 CA LEU A 83 -10.859 -16.761 -20.007 1.00 16.27 C +ATOM 1166 C LEU A 83 -10.239 -17.392 -18.763 1.00 21.54 C +ATOM 1167 O LEU A 83 -10.158 -16.767 -17.704 1.00 19.25 O +ATOM 1168 CB LEU A 83 -9.964 -16.905 -21.243 1.00 19.39 C +ATOM 1169 CG LEU A 83 -10.596 -16.419 -22.560 1.00 20.44 C +ATOM 1170 CD1 LEU A 83 -9.610 -16.475 -23.730 1.00 21.33 C +ATOM 1171 CD2 LEU A 83 -11.854 -17.213 -22.893 1.00 22.72 C +ATOM 1172 H LEU A 83 -10.372 -14.776 -19.424 1.00 20.00 H +ATOM 1173 HA LEU A 83 -11.810 -17.273 -20.213 1.00 20.00 H +ATOM 1174 HB2 LEU A 83 -9.046 -16.324 -21.070 1.00 20.00 H +ATOM 1175 HB3 LEU A 83 -9.709 -17.969 -21.358 1.00 20.00 H +ATOM 1176 HG LEU A 83 -10.889 -15.368 -22.420 1.00 20.00 H +ATOM 1177 HD11 LEU A 83 -10.106 -16.119 -24.645 1.00 20.00 H +ATOM 1178 HD12 LEU A 83 -8.743 -15.834 -23.510 1.00 20.00 H +ATOM 1179 HD13 LEU A 83 -9.272 -17.512 -23.875 1.00 20.00 H +ATOM 1180 HD21 LEU A 83 -12.282 -16.844 -23.837 1.00 20.00 H +ATOM 1181 HD22 LEU A 83 -11.598 -18.278 -22.998 1.00 20.00 H +ATOM 1182 HD23 LEU A 83 -12.590 -17.091 -22.084 1.00 20.00 H +ATOM 1183 N SER A 84 -9.828 -18.650 -18.877 1.00 20.42 N +ATOM 1184 CA SER A 84 -9.242 -19.335 -17.731 1.00 19.09 C +ATOM 1185 C SER A 84 -7.904 -18.711 -17.345 1.00 18.76 C +ATOM 1186 O SER A 84 -7.141 -18.248 -18.197 1.00 19.15 O +ATOM 1187 CB SER A 84 -9.041 -20.815 -18.042 1.00 20.61 C +ATOM 1188 OG SER A 84 -8.438 -21.484 -16.941 1.00 21.82 O +ATOM 1189 H SER A 84 -9.921 -19.128 -19.750 1.00 20.00 H +ATOM 1190 HA SER A 84 -9.924 -19.251 -16.872 1.00 20.00 H +ATOM 1191 HB2 SER A 84 -10.018 -21.275 -18.253 1.00 20.00 H +ATOM 1192 HB3 SER A 84 -8.391 -20.913 -18.924 1.00 20.00 H +ATOM 1193 HG SER A 84 -9.100 -21.970 -16.464 1.00 20.00 H +ATOM 1194 N GLY A 85 -7.625 -18.692 -16.046 1.00 19.27 N +ATOM 1195 CA GLY A 85 -6.300 -18.353 -15.581 1.00 21.52 C +ATOM 1196 C GLY A 85 -5.352 -19.526 -15.499 1.00 20.87 C +ATOM 1197 O GLY A 85 -4.182 -19.347 -15.142 1.00 19.60 O +ATOM 1198 H GLY A 85 -8.340 -18.915 -15.383 1.00 20.00 H +ATOM 1199 HA2 GLY A 85 -5.872 -17.611 -16.271 1.00 20.00 H +ATOM 1200 HA3 GLY A 85 -6.389 -17.911 -14.578 1.00 20.00 H +ATOM 1201 N HIS A 86 -5.827 -20.731 -15.828 1.00 19.18 N +ATOM 1202 CA HIS A 86 -5.018 -21.957 -15.864 1.00 22.41 C +ATOM 1203 C HIS A 86 -4.310 -22.101 -14.517 1.00 22.98 C +ATOM 1204 O HIS A 86 -4.976 -22.028 -13.476 1.00 27.14 O +ATOM 1205 CB HIS A 86 -4.113 -21.910 -17.084 1.00 21.36 C +ATOM 1206 CG HIS A 86 -4.859 -21.730 -18.368 1.00 22.42 C +ATOM 1207 CD2 HIS A 86 -5.218 -20.613 -19.044 1.00 23.55 C +ATOM 1208 ND1 HIS A 86 -5.358 -22.793 -19.088 1.00 26.62 N +ATOM 1209 CE1 HIS A 86 -5.982 -22.340 -20.161 1.00 25.22 C +ATOM 1210 NE2 HIS A 86 -5.907 -21.020 -20.162 1.00 22.07 N +ATOM 1211 H HIS A 86 -6.796 -20.803 -16.065 1.00 20.00 H +ATOM 1212 HA HIS A 86 -5.694 -22.817 -15.980 1.00 20.00 H +ATOM 1213 HB2 HIS A 86 -3.412 -21.070 -16.967 1.00 20.00 H +ATOM 1214 HB3 HIS A 86 -3.549 -22.853 -17.137 1.00 20.00 H +ATOM 1215 HD1 HIS A 86 -5.263 -23.757 -18.838 1.00 20.00 H +ATOM 1216 HD2 HIS A 86 -5.003 -19.594 -18.759 1.00 20.00 H +ATOM 1217 HE1 HIS A 86 -6.470 -22.945 -20.910 1.00 20.00 H +ATOM 1218 HE2 HIS A 86 -6.289 -20.416 -20.862 1.00 20.00 H +ATOM 1219 N ASN A 87 -2.997 -22.297 -14.489 1.00 22.55 N +ATOM 1220 CA ASN A 87 -2.261 -22.526 -13.254 1.00 23.93 C +ATOM 1221 C ASN A 87 -1.827 -21.232 -12.576 1.00 24.46 C +ATOM 1222 O ASN A 87 -1.216 -21.285 -11.499 1.00 27.30 O +ATOM 1223 CB ASN A 87 -1.033 -23.399 -13.543 1.00 26.51 C +ATOM 1224 CG ASN A 87 -0.176 -22.841 -14.672 1.00 29.16 C +ATOM 1225 ND2 ASN A 87 1.084 -22.549 -14.373 1.00 31.42 N +ATOM 1226 OD1 ASN A 87 -0.651 -22.658 -15.792 1.00 34.81 O +ATOM 1227 H ASN A 87 -2.493 -22.287 -15.352 1.00 20.00 H +ATOM 1228 HA ASN A 87 -2.907 -23.075 -12.553 1.00 20.00 H +ATOM 1229 HB2 ASN A 87 -0.420 -23.460 -12.631 1.00 20.00 H +ATOM 1230 HB3 ASN A 87 -1.374 -24.407 -13.823 1.00 20.00 H +ATOM 1231 HD21 ASN A 87 1.687 -22.164 -15.072 1.00 20.00 H +ATOM 1232 HD22 ASN A 87 1.430 -22.714 -13.449 1.00 20.00 H +ATOM 1233 N LEU A 88 -2.135 -20.082 -13.169 1.00 21.82 N +ATOM 1234 CA LEU A 88 -1.640 -18.797 -12.691 1.00 21.31 C +ATOM 1235 C LEU A 88 -2.661 -17.999 -11.896 1.00 24.54 C +ATOM 1236 O LEU A 88 -2.272 -17.181 -11.056 1.00 23.35 O +ATOM 1237 CB LEU A 88 -1.167 -17.957 -13.875 1.00 17.12 C +ATOM 1238 CG LEU A 88 -0.052 -18.562 -14.722 1.00 21.59 C +ATOM 1239 CD1 LEU A 88 0.250 -17.639 -15.895 1.00 23.12 C +ATOM 1240 CD2 LEU A 88 1.196 -18.820 -13.877 1.00 24.52 C +ATOM 1241 H LEU A 88 -2.729 -20.100 -13.973 1.00 20.00 H +ATOM 1242 HA LEU A 88 -0.772 -18.976 -12.039 1.00 20.00 H +ATOM 1243 HB2 LEU A 88 -2.032 -17.784 -14.532 1.00 20.00 H +ATOM 1244 HB3 LEU A 88 -0.807 -16.995 -13.482 1.00 20.00 H +ATOM 1245 HG LEU A 88 -0.404 -19.525 -15.121 1.00 20.00 H +ATOM 1246 HD11 LEU A 88 1.054 -18.074 -16.507 1.00 20.00 H +ATOM 1247 HD12 LEU A 88 -0.654 -17.519 -16.510 1.00 20.00 H +ATOM 1248 HD13 LEU A 88 0.568 -16.657 -15.516 1.00 20.00 H +ATOM 1249 HD21 LEU A 88 1.984 -19.255 -14.509 1.00 20.00 H +ATOM 1250 HD22 LEU A 88 1.552 -17.871 -13.449 1.00 20.00 H +ATOM 1251 HD23 LEU A 88 0.950 -19.519 -13.064 1.00 20.00 H +ATOM 1252 N ALA A 89 -3.949 -18.218 -12.128 1.00 20.48 N +ATOM 1253 CA ALA A 89 -5.004 -17.416 -11.523 1.00 19.92 C +ATOM 1254 C ALA A 89 -6.311 -18.154 -11.752 1.00 21.03 C +ATOM 1255 O ALA A 89 -6.376 -19.083 -12.558 1.00 22.60 O +ATOM 1256 CB ALA A 89 -5.059 -16.011 -12.136 1.00 17.76 C +ATOM 1257 H ALA A 89 -4.206 -18.964 -12.743 1.00 20.00 H +ATOM 1258 HA ALA A 89 -4.829 -17.324 -10.441 1.00 20.00 H +ATOM 1259 HB1 ALA A 89 -5.864 -15.433 -11.658 1.00 20.00 H +ATOM 1260 HB2 ALA A 89 -4.097 -15.503 -11.974 1.00 20.00 H +ATOM 1261 HB3 ALA A 89 -5.255 -16.090 -13.216 1.00 20.00 H +ATOM 1262 N LYS A 90 -7.365 -17.725 -11.056 1.00 22.08 N +ATOM 1263 CA LYS A 90 -8.670 -18.299 -11.369 1.00 23.60 C +ATOM 1264 C LYS A 90 -9.110 -17.893 -12.770 1.00 21.61 C +ATOM 1265 O LYS A 90 -9.569 -18.736 -13.553 1.00 23.99 O +ATOM 1266 CB LYS A 90 -9.716 -17.889 -10.333 1.00 24.59 C +ATOM 1267 CG LYS A 90 -11.071 -18.569 -10.548 1.00 32.85 C +ATOM 1268 CD LYS A 90 -12.089 -18.163 -9.493 1.00 42.03 C +ATOM 1269 CE LYS A 90 -13.429 -18.865 -9.697 1.00 47.50 C +ATOM 1270 NZ LYS A 90 -13.368 -20.326 -9.406 1.00 56.02 N1+ +ATOM 1271 H LYS A 90 -7.264 -17.032 -10.342 1.00 20.00 H +ATOM 1272 HA LYS A 90 -8.587 -19.396 -11.346 1.00 20.00 H +ATOM 1273 HB2 LYS A 90 -9.344 -18.158 -9.334 1.00 20.00 H +ATOM 1274 HB3 LYS A 90 -9.858 -16.800 -10.390 1.00 20.00 H +ATOM 1275 HG2 LYS A 90 -11.456 -18.287 -11.539 1.00 20.00 H +ATOM 1276 HG3 LYS A 90 -10.931 -19.659 -10.505 1.00 20.00 H +ATOM 1277 HD2 LYS A 90 -11.697 -18.427 -8.500 1.00 20.00 H +ATOM 1278 HD3 LYS A 90 -12.245 -17.076 -9.549 1.00 20.00 H +ATOM 1279 HE2 LYS A 90 -14.172 -18.405 -9.029 1.00 20.00 H +ATOM 1280 HE3 LYS A 90 -13.742 -18.728 -10.743 1.00 20.00 H +ATOM 1281 HZ1 LYS A 90 -14.296 -20.687 -9.315 1.00 20.00 H +ATOM 1282 HZ2 LYS A 90 -12.899 -20.796 -10.154 1.00 20.00 H +ATOM 1283 HZ3 LYS A 90 -12.867 -20.475 -8.553 1.00 20.00 H +ATOM 1284 N HIS A 91 -8.945 -16.616 -13.112 1.00 19.89 N +ATOM 1285 CA HIS A 91 -9.338 -16.056 -14.397 1.00 19.47 C +ATOM 1286 C HIS A 91 -8.196 -15.247 -14.989 1.00 17.41 C +ATOM 1287 O HIS A 91 -7.398 -14.647 -14.263 1.00 16.85 O +ATOM 1288 CB HIS A 91 -10.549 -15.122 -14.265 1.00 23.00 C +ATOM 1289 CG HIS A 91 -11.711 -15.727 -13.544 1.00 28.60 C +ATOM 1290 CD2 HIS A 91 -12.230 -15.472 -12.320 1.00 29.67 C +ATOM 1291 ND1 HIS A 91 -12.504 -16.706 -14.102 1.00 32.94 N +ATOM 1292 CE1 HIS A 91 -13.455 -17.040 -13.247 1.00 33.13 C +ATOM 1293 NE2 HIS A 91 -13.309 -16.308 -12.157 1.00 33.91 N +ATOM 1294 H HIS A 91 -8.524 -16.003 -12.443 1.00 20.00 H +ATOM 1295 HA HIS A 91 -9.595 -16.869 -15.092 1.00 20.00 H +ATOM 1296 HB2 HIS A 91 -10.233 -14.222 -13.717 1.00 20.00 H +ATOM 1297 HB3 HIS A 91 -10.879 -14.839 -15.276 1.00 20.00 H +ATOM 1298 HD1 HIS A 91 -12.379 -17.102 -15.012 1.00 20.00 H +ATOM 1299 HD2 HIS A 91 -11.865 -14.748 -11.606 1.00 20.00 H +ATOM 1300 HE1 HIS A 91 -14.220 -17.784 -13.411 1.00 20.00 H +ATOM 1301 N CYS A 92 -8.132 -15.215 -16.315 1.00 15.32 N +ATOM 1302 CA CYS A 92 -7.305 -14.241 -17.014 1.00 14.52 C +ATOM 1303 C CYS A 92 -8.215 -13.267 -17.746 1.00 14.30 C +ATOM 1304 O CYS A 92 -9.029 -13.675 -18.587 1.00 16.29 O +ATOM 1305 CB CYS A 92 -6.332 -14.895 -17.992 1.00 17.17 C +ATOM 1306 SG CYS A 92 -5.312 -13.657 -18.851 1.00 16.18 S +ATOM 1307 H CYS A 92 -8.664 -15.875 -16.846 1.00 20.00 H +ATOM 1308 HA CYS A 92 -6.718 -13.674 -16.276 1.00 20.00 H +ATOM 1309 HB2 CYS A 92 -5.672 -15.578 -17.436 1.00 20.00 H +ATOM 1310 HB3 CYS A 92 -6.905 -15.465 -18.738 1.00 20.00 H +ATOM 1311 HG CYS A 92 -5.212 -12.721 -17.955 1.00 20.00 H +ATOM 1312 N LEU A 93 -8.087 -11.990 -17.413 1.00 12.46 N +ATOM 1313 CA LEU A 93 -8.782 -10.918 -18.119 1.00 14.31 C +ATOM 1314 C LEU A 93 -7.869 -10.425 -19.238 1.00 13.36 C +ATOM 1315 O LEU A 93 -6.867 -9.747 -18.985 1.00 13.66 O +ATOM 1316 CB LEU A 93 -9.159 -9.788 -17.155 1.00 14.74 C +ATOM 1317 CG LEU A 93 -9.947 -8.607 -17.727 1.00 15.27 C +ATOM 1318 CD1 LEU A 93 -11.340 -9.044 -18.168 1.00 15.03 C +ATOM 1319 CD2 LEU A 93 -10.020 -7.467 -16.705 1.00 17.28 C +ATOM 1320 H LEU A 93 -7.490 -11.752 -16.647 1.00 20.00 H +ATOM 1321 HA LEU A 93 -9.704 -11.314 -18.569 1.00 20.00 H +ATOM 1322 HB2 LEU A 93 -9.765 -10.230 -16.350 1.00 20.00 H +ATOM 1323 HB3 LEU A 93 -8.225 -9.388 -16.734 1.00 20.00 H +ATOM 1324 HG LEU A 93 -9.409 -8.236 -18.612 1.00 20.00 H +ATOM 1325 HD11 LEU A 93 -11.885 -8.179 -18.574 1.00 20.00 H +ATOM 1326 HD12 LEU A 93 -11.253 -9.819 -18.943 1.00 20.00 H +ATOM 1327 HD13 LEU A 93 -11.888 -9.449 -17.304 1.00 20.00 H +ATOM 1328 HD21 LEU A 93 -10.589 -6.628 -17.131 1.00 20.00 H +ATOM 1329 HD22 LEU A 93 -10.521 -7.824 -15.793 1.00 20.00 H +ATOM 1330 HD23 LEU A 93 -9.002 -7.132 -16.457 1.00 20.00 H +ATOM 1331 N HIS A 94 -8.195 -10.794 -20.474 1.00 14.19 N +ATOM 1332 CA HIS A 94 -7.453 -10.330 -21.643 1.00 12.41 C +ATOM 1333 C HIS A 94 -8.003 -8.975 -22.041 1.00 12.90 C +ATOM 1334 O HIS A 94 -9.166 -8.881 -22.440 1.00 14.58 O +ATOM 1335 CB HIS A 94 -7.586 -11.321 -22.794 1.00 13.88 C +ATOM 1336 CG HIS A 94 -7.008 -12.666 -22.488 1.00 14.32 C +ATOM 1337 CD2 HIS A 94 -7.566 -13.769 -21.933 1.00 17.25 C +ATOM 1338 ND1 HIS A 94 -5.684 -12.978 -22.718 1.00 13.53 N +ATOM 1339 CE1 HIS A 94 -5.461 -14.228 -22.343 1.00 14.30 C +ATOM 1340 NE2 HIS A 94 -6.584 -14.726 -21.858 1.00 16.92 N +ATOM 1341 H HIS A 94 -8.973 -11.408 -20.607 1.00 20.00 H +ATOM 1342 HA HIS A 94 -6.388 -10.223 -21.388 1.00 20.00 H +ATOM 1343 HB2 HIS A 94 -8.654 -11.445 -23.026 1.00 20.00 H +ATOM 1344 HB3 HIS A 94 -7.066 -10.909 -23.671 1.00 20.00 H +ATOM 1345 HD2 HIS A 94 -8.591 -13.876 -21.610 1.00 20.00 H +ATOM 1346 HE1 HIS A 94 -4.520 -14.752 -22.421 1.00 20.00 H +ATOM 1347 HE2 HIS A 94 -6.700 -15.650 -21.495 1.00 20.00 H +ATOM 1348 N VAL A 95 -7.178 -7.930 -21.931 1.00 11.60 N +ATOM 1349 CA VAL A 95 -7.581 -6.557 -22.230 1.00 10.49 C +ATOM 1350 C VAL A 95 -6.732 -6.030 -23.375 1.00 13.48 C +ATOM 1351 O VAL A 95 -5.504 -6.157 -23.349 1.00 14.35 O +ATOM 1352 CB VAL A 95 -7.413 -5.652 -20.994 1.00 11.95 C +ATOM 1353 CG1 VAL A 95 -7.829 -4.222 -21.327 1.00 12.63 C +ATOM 1354 CG2 VAL A 95 -8.203 -6.187 -19.819 1.00 14.20 C +ATOM 1355 H VAL A 95 -6.239 -8.095 -21.629 1.00 20.00 H +ATOM 1356 HA VAL A 95 -8.638 -6.541 -22.535 1.00 20.00 H +ATOM 1357 HB VAL A 95 -6.348 -5.645 -20.720 1.00 20.00 H +ATOM 1358 HG11 VAL A 95 -7.705 -3.587 -20.438 1.00 20.00 H +ATOM 1359 HG12 VAL A 95 -7.199 -3.838 -22.143 1.00 20.00 H +ATOM 1360 HG13 VAL A 95 -8.883 -4.211 -21.641 1.00 20.00 H +ATOM 1361 HG21 VAL A 95 -8.066 -5.524 -18.952 1.00 20.00 H +ATOM 1362 HG22 VAL A 95 -9.270 -6.229 -20.083 1.00 20.00 H +ATOM 1363 HG23 VAL A 95 -7.847 -7.197 -19.568 1.00 20.00 H +ATOM 1364 N VAL A 96 -7.372 -5.376 -24.347 1.00 14.30 N +ATOM 1365 CA VAL A 96 -6.675 -4.838 -25.513 1.00 12.50 C +ATOM 1366 C VAL A 96 -6.533 -3.325 -25.350 1.00 14.11 C +ATOM 1367 O VAL A 96 -7.484 -2.572 -25.571 1.00 14.65 O +ATOM 1368 CB VAL A 96 -7.397 -5.189 -26.815 1.00 14.65 C +ATOM 1369 CG1 VAL A 96 -6.634 -4.605 -27.999 1.00 16.72 C +ATOM 1370 CG2 VAL A 96 -7.556 -6.705 -26.946 1.00 14.06 C +ATOM 1371 H VAL A 96 -8.361 -5.250 -24.275 1.00 20.00 H +ATOM 1372 HA VAL A 96 -5.665 -5.272 -25.556 1.00 20.00 H +ATOM 1373 HB VAL A 96 -8.399 -4.736 -26.789 1.00 20.00 H +ATOM 1374 HG11 VAL A 96 -7.156 -4.859 -28.933 1.00 20.00 H +ATOM 1375 HG12 VAL A 96 -6.579 -3.511 -27.896 1.00 20.00 H +ATOM 1376 HG13 VAL A 96 -5.617 -5.023 -28.022 1.00 20.00 H +ATOM 1377 HG21 VAL A 96 -8.076 -6.940 -27.886 1.00 20.00 H +ATOM 1378 HG22 VAL A 96 -6.563 -7.179 -26.948 1.00 20.00 H +ATOM 1379 HG23 VAL A 96 -8.143 -7.087 -26.097 1.00 20.00 H +ATOM 1380 N GLY A 97 -5.336 -2.859 -25.011 1.00 13.56 N +ATOM 1381 CA GLY A 97 -5.052 -1.441 -25.130 1.00 14.08 C +ATOM 1382 C GLY A 97 -4.820 -1.054 -26.575 1.00 14.45 C +ATOM 1383 O GLY A 97 -4.635 -1.903 -27.462 1.00 15.85 O +ATOM 1384 H GLY A 97 -4.632 -3.484 -24.674 1.00 20.00 H +ATOM 1385 HA2 GLY A 97 -5.905 -0.869 -24.737 1.00 20.00 H +ATOM 1386 HA3 GLY A 97 -4.151 -1.204 -24.545 1.00 20.00 H +ATOM 1387 N PRO A 98 -4.828 0.254 -26.849 1.00 15.48 N +ATOM 1388 CA PRO A 98 -4.537 0.714 -28.212 1.00 15.00 C +ATOM 1389 C PRO A 98 -3.086 0.456 -28.592 1.00 17.25 C +ATOM 1390 O PRO A 98 -2.163 0.620 -27.787 1.00 17.81 O +ATOM 1391 CB PRO A 98 -4.837 2.219 -28.154 1.00 17.49 C +ATOM 1392 CG PRO A 98 -4.585 2.594 -26.730 1.00 15.59 C +ATOM 1393 CD PRO A 98 -5.050 1.379 -25.923 1.00 16.70 C +ATOM 1394 HA PRO A 98 -5.207 0.229 -28.938 1.00 20.00 H +ATOM 1395 HB2 PRO A 98 -4.168 2.775 -28.827 1.00 20.00 H +ATOM 1396 HB3 PRO A 98 -5.883 2.418 -28.430 1.00 20.00 H +ATOM 1397 HG2 PRO A 98 -3.515 2.785 -26.562 1.00 20.00 H +ATOM 1398 HG3 PRO A 98 -5.165 3.488 -26.455 1.00 20.00 H +ATOM 1399 HD2 PRO A 98 -4.451 1.261 -25.008 1.00 20.00 H +ATOM 1400 HD3 PRO A 98 -6.114 1.466 -25.656 1.00 20.00 H +ATOM 1401 N ASN A 99 -2.890 0.033 -29.836 1.00 17.13 N +ATOM 1402 CA ASN A 99 -1.549 -0.096 -30.401 1.00 16.89 C +ATOM 1403 C ASN A 99 -1.198 1.246 -31.031 1.00 20.68 C +ATOM 1404 O ASN A 99 -1.479 1.510 -32.203 1.00 21.82 O +ATOM 1405 CB ASN A 99 -1.489 -1.238 -31.406 1.00 20.02 C +ATOM 1406 CG ASN A 99 -0.069 -1.547 -31.853 1.00 20.60 C +ATOM 1407 ND2 ASN A 99 0.113 -2.708 -32.468 1.00 21.42 N +ATOM 1408 OD1 ASN A 99 0.849 -0.759 -31.641 1.00 21.68 O +ATOM 1409 H ASN A 99 -3.681 -0.203 -30.400 1.00 20.00 H +ATOM 1410 HA ASN A 99 -0.831 -0.302 -29.594 1.00 20.00 H +ATOM 1411 HB2 ASN A 99 -1.917 -2.139 -30.942 1.00 20.00 H +ATOM 1412 HB3 ASN A 99 -2.085 -0.962 -32.289 1.00 20.00 H +ATOM 1413 HD21 ASN A 99 1.026 -2.971 -32.779 1.00 20.00 H +ATOM 1414 HD22 ASN A 99 -0.663 -3.320 -32.620 1.00 20.00 H +ATOM 1415 N VAL A 100 -0.578 2.108 -30.221 1.00 20.44 N +ATOM 1416 CA VAL A 100 -0.214 3.447 -30.672 1.00 21.19 C +ATOM 1417 C VAL A 100 0.809 3.385 -31.798 1.00 24.41 C +ATOM 1418 O VAL A 100 0.793 4.224 -32.710 1.00 25.94 O +ATOM 1419 CB VAL A 100 0.296 4.261 -29.468 1.00 26.60 C +ATOM 1420 CG1 VAL A 100 0.864 5.589 -29.907 1.00 33.64 C +ATOM 1421 CG2 VAL A 100 -0.829 4.456 -28.469 1.00 26.90 C +ATOM 1422 H VAL A 100 -0.359 1.830 -29.286 1.00 20.00 H +ATOM 1423 HA VAL A 100 -1.114 3.948 -31.058 1.00 20.00 H +ATOM 1424 HB VAL A 100 1.096 3.684 -28.981 1.00 20.00 H +ATOM 1425 HG11 VAL A 100 1.219 6.145 -29.027 1.00 20.00 H +ATOM 1426 HG12 VAL A 100 1.704 5.418 -30.596 1.00 20.00 H +ATOM 1427 HG13 VAL A 100 0.083 6.171 -30.418 1.00 20.00 H +ATOM 1428 HG21 VAL A 100 -0.461 5.038 -27.611 1.00 20.00 H +ATOM 1429 HG22 VAL A 100 -1.657 4.997 -28.950 1.00 20.00 H +ATOM 1430 HG23 VAL A 100 -1.185 3.475 -28.122 1.00 20.00 H +ATOM 1431 N ASN A 101 1.703 2.389 -31.766 1.00 26.16 N +ATOM 1432 CA ASN A 101 2.700 2.234 -32.822 1.00 30.07 C +ATOM 1433 C ASN A 101 2.076 1.924 -34.174 1.00 32.25 C +ATOM 1434 O ASN A 101 2.737 2.108 -35.202 1.00 37.59 O +ATOM 1435 CB ASN A 101 3.692 1.127 -32.467 1.00 29.76 C +ATOM 1436 CG ASN A 101 4.698 1.558 -31.429 1.00 28.54 C +ATOM 1437 ND2 ASN A 101 5.126 0.622 -30.589 1.00 31.35 N +ATOM 1438 OD1 ASN A 101 5.086 2.721 -31.380 1.00 29.52 O +ATOM 1439 H ASN A 101 1.688 1.740 -31.006 1.00 20.00 H +ATOM 1440 HA ASN A 101 3.263 3.174 -32.916 1.00 20.00 H +ATOM 1441 HB2 ASN A 101 3.132 0.264 -32.077 1.00 20.00 H +ATOM 1442 HB3 ASN A 101 4.232 0.832 -33.379 1.00 20.00 H +ATOM 1443 HD21 ASN A 101 5.792 0.853 -29.880 1.00 20.00 H +ATOM 1444 HD22 ASN A 101 4.782 -0.314 -30.666 1.00 20.00 H +ATOM 1445 N LYS A 102 0.833 1.442 -34.203 1.00 27.81 N +ATOM 1446 CA LYS A 102 0.135 1.189 -35.457 1.00 28.04 C +ATOM 1447 C LYS A 102 -0.989 2.193 -35.701 1.00 27.46 C +ATOM 1448 O LYS A 102 -1.870 1.946 -36.532 1.00 35.55 O +ATOM 1449 CB LYS A 102 -0.396 -0.244 -35.490 1.00 30.12 C +ATOM 1450 CG LYS A 102 0.699 -1.315 -35.472 1.00 31.67 C +ATOM 1451 CD LYS A 102 1.607 -1.205 -36.687 1.00 39.47 C +ATOM 1452 CE LYS A 102 2.850 -2.078 -36.546 1.00 41.86 C +ATOM 1453 NZ LYS A 102 2.513 -3.516 -36.368 1.00 42.98 N1+ +ATOM 1454 H LYS A 102 0.367 1.249 -33.340 1.00 20.00 H +ATOM 1455 HA LYS A 102 0.856 1.293 -36.281 1.00 20.00 H +ATOM 1456 HB2 LYS A 102 -1.041 -0.394 -34.612 1.00 20.00 H +ATOM 1457 HB3 LYS A 102 -0.990 -0.372 -36.407 1.00 20.00 H +ATOM 1458 HG2 LYS A 102 1.304 -1.192 -34.562 1.00 20.00 H +ATOM 1459 HG3 LYS A 102 0.227 -2.309 -35.467 1.00 20.00 H +ATOM 1460 HD2 LYS A 102 1.048 -1.523 -37.579 1.00 20.00 H +ATOM 1461 HD3 LYS A 102 1.919 -0.157 -36.804 1.00 20.00 H +ATOM 1462 HE2 LYS A 102 3.464 -1.968 -37.452 1.00 20.00 H +ATOM 1463 HE3 LYS A 102 3.423 -1.738 -35.671 1.00 20.00 H +ATOM 1464 HZ1 LYS A 102 3.329 -4.072 -36.524 1.00 20.00 H +ATOM 1465 HZ2 LYS A 102 2.179 -3.667 -35.438 1.00 20.00 H +ATOM 1466 HZ3 LYS A 102 1.803 -3.775 -37.023 1.00 20.00 H +ATOM 1467 N GLY A 103 -0.977 3.318 -34.991 1.00 31.34 N +ATOM 1468 CA GLY A 103 -1.863 4.427 -35.283 1.00 30.89 C +ATOM 1469 C GLY A 103 -3.199 4.418 -34.576 1.00 26.54 C +ATOM 1470 O GLY A 103 -4.055 5.254 -34.899 1.00 31.17 O +ATOM 1471 H GLY A 103 -0.334 3.401 -34.229 1.00 20.00 H +ATOM 1472 HA2 GLY A 103 -1.342 5.355 -35.004 1.00 20.00 H +ATOM 1473 HA3 GLY A 103 -2.056 4.426 -36.366 1.00 20.00 H +ATOM 1474 N GLU A 104 -3.401 3.516 -33.619 1.00 21.38 N +ATOM 1475 CA GLU A 104 -4.656 3.441 -32.886 1.00 21.63 C +ATOM 1476 C GLU A 104 -4.728 4.552 -31.840 1.00 23.19 C +ATOM 1477 O GLU A 104 -3.710 5.012 -31.313 1.00 24.97 O +ATOM 1478 CB GLU A 104 -4.806 2.058 -32.243 1.00 20.61 C +ATOM 1479 CG GLU A 104 -4.812 0.948 -33.306 1.00 21.72 C +ATOM 1480 CD GLU A 104 -5.033 -0.450 -32.760 1.00 24.37 C +ATOM 1481 OE1 GLU A 104 -4.952 -0.644 -31.528 1.00 22.54 O +ATOM 1482 OE2 GLU A 104 -5.284 -1.370 -33.576 1.00 25.81 O1- +ATOM 1483 H GLU A 104 -2.670 2.871 -33.397 1.00 20.00 H +ATOM 1484 HA GLU A 104 -5.490 3.581 -33.589 1.00 20.00 H +ATOM 1485 HB2 GLU A 104 -3.966 1.890 -31.554 1.00 20.00 H +ATOM 1486 HB3 GLU A 104 -5.752 2.023 -31.683 1.00 20.00 H +ATOM 1487 HG2 GLU A 104 -5.615 1.166 -34.025 1.00 20.00 H +ATOM 1488 HG3 GLU A 104 -3.842 0.964 -33.824 1.00 20.00 H +ATOM 1489 N ASP A 105 -5.953 4.989 -31.552 1.00 21.14 N +ATOM 1490 CA ASP A 105 -6.173 6.177 -30.731 1.00 21.37 C +ATOM 1491 C ASP A 105 -5.810 5.906 -29.273 1.00 19.64 C +ATOM 1492 O ASP A 105 -6.415 5.046 -28.622 1.00 17.74 O +ATOM 1493 CB ASP A 105 -7.630 6.612 -30.842 1.00 23.69 C +ATOM 1494 CG ASP A 105 -7.907 7.947 -30.166 1.00 31.49 C +ATOM 1495 OD1 ASP A 105 -9.058 8.412 -30.297 1.00 38.05 O +ATOM 1496 OD2 ASP A 105 -6.997 8.560 -29.547 1.00 30.09 O1- +ATOM 1497 H ASP A 105 -6.743 4.490 -31.908 1.00 20.00 H +ATOM 1498 HA ASP A 105 -5.537 6.995 -31.100 1.00 20.00 H +ATOM 1499 HB2 ASP A 105 -7.889 6.698 -31.907 1.00 20.00 H +ATOM 1500 HB3 ASP A 105 -8.262 5.844 -30.372 1.00 20.00 H +ATOM 1501 N ILE A 106 -4.845 6.671 -28.746 1.00 20.30 N +ATOM 1502 CA ILE A 106 -4.451 6.544 -27.346 1.00 17.01 C +ATOM 1503 C ILE A 106 -5.621 6.793 -26.403 1.00 17.82 C +ATOM 1504 O ILE A 106 -5.611 6.309 -25.264 1.00 18.07 O +ATOM 1505 CB ILE A 106 -3.272 7.501 -27.042 1.00 17.92 C +ATOM 1506 CG1 ILE A 106 -2.705 7.273 -25.631 1.00 18.93 C +ATOM 1507 CG2 ILE A 106 -3.698 8.970 -27.191 1.00 20.67 C +ATOM 1508 CD1 ILE A 106 -2.247 5.864 -25.359 1.00 21.31 C +ATOM 1509 H ILE A 106 -4.384 7.344 -29.324 1.00 20.00 H +ATOM 1510 HA ILE A 106 -4.095 5.517 -27.175 1.00 20.00 H +ATOM 1511 HB ILE A 106 -2.473 7.299 -27.770 1.00 20.00 H +ATOM 1512 HG12 ILE A 106 -1.845 7.946 -25.494 1.00 20.00 H +ATOM 1513 HG13 ILE A 106 -3.488 7.526 -24.901 1.00 20.00 H +ATOM 1514 HG21 ILE A 106 -2.842 9.625 -26.969 1.00 20.00 H +ATOM 1515 HG22 ILE A 106 -4.040 9.150 -28.221 1.00 20.00 H +ATOM 1516 HG23 ILE A 106 -4.517 9.187 -26.489 1.00 20.00 H +ATOM 1517 HD11 ILE A 106 -1.859 5.796 -24.332 1.00 20.00 H +ATOM 1518 HD12 ILE A 106 -3.095 5.174 -25.477 1.00 20.00 H +ATOM 1519 HD13 ILE A 106 -1.452 5.593 -26.070 1.00 20.00 H +ATOM 1520 N GLN A 107 -6.647 7.519 -26.849 1.00 19.76 N +ATOM 1521 CA GLN A 107 -7.805 7.732 -25.991 1.00 21.51 C +ATOM 1522 C GLN A 107 -8.488 6.425 -25.618 1.00 25.06 C +ATOM 1523 O GLN A 107 -9.142 6.364 -24.571 1.00 22.46 O +ATOM 1524 CB GLN A 107 -8.799 8.672 -26.665 1.00 22.18 C +ATOM 1525 CG GLN A 107 -8.197 10.037 -26.971 1.00 24.57 C +ATOM 1526 CD GLN A 107 -9.178 11.003 -27.583 1.00 38.57 C +ATOM 1527 NE2 GLN A 107 -9.504 10.790 -28.854 1.00 41.39 N +ATOM 1528 OE1 GLN A 107 -9.650 11.929 -26.921 1.00 44.64 O +ATOM 1529 H GLN A 107 -6.622 7.915 -27.767 1.00 20.00 H +ATOM 1530 HA GLN A 107 -7.468 8.212 -25.060 1.00 20.00 H +ATOM 1531 HB2 GLN A 107 -9.133 8.215 -27.608 1.00 20.00 H +ATOM 1532 HB3 GLN A 107 -9.663 8.809 -25.998 1.00 20.00 H +ATOM 1533 HG2 GLN A 107 -7.821 10.470 -26.032 1.00 20.00 H +ATOM 1534 HG3 GLN A 107 -7.360 9.899 -27.672 1.00 20.00 H +ATOM 1535 HE21 GLN A 107 -10.157 11.394 -29.311 1.00 20.00 H +ATOM 1536 HE22 GLN A 107 -9.096 10.026 -29.354 1.00 20.00 H +ATOM 1537 N LEU A 108 -8.336 5.373 -26.434 1.00 21.69 N +ATOM 1538 CA LEU A 108 -8.945 4.089 -26.110 1.00 19.84 C +ATOM 1539 C LEU A 108 -8.314 3.425 -24.890 1.00 18.33 C +ATOM 1540 O LEU A 108 -8.862 2.438 -24.393 1.00 16.47 O +ATOM 1541 CB LEU A 108 -8.884 3.152 -27.327 1.00 17.34 C +ATOM 1542 CG LEU A 108 -9.842 3.586 -28.450 1.00 23.25 C +ATOM 1543 CD1 LEU A 108 -9.551 2.872 -29.769 1.00 23.60 C +ATOM 1544 CD2 LEU A 108 -11.294 3.363 -28.038 1.00 26.96 C +ATOM 1545 H LEU A 108 -7.800 5.470 -27.273 1.00 20.00 H +ATOM 1546 HA LEU A 108 -10.007 4.259 -25.881 1.00 20.00 H +ATOM 1547 HB2 LEU A 108 -7.857 3.150 -27.720 1.00 20.00 H +ATOM 1548 HB3 LEU A 108 -9.155 2.136 -27.004 1.00 20.00 H +ATOM 1549 HG LEU A 108 -9.700 4.665 -28.613 1.00 20.00 H +ATOM 1550 HD11 LEU A 108 -10.260 3.215 -30.537 1.00 20.00 H +ATOM 1551 HD12 LEU A 108 -8.524 3.100 -30.090 1.00 20.00 H +ATOM 1552 HD13 LEU A 108 -9.659 1.786 -29.630 1.00 20.00 H +ATOM 1553 HD21 LEU A 108 -11.960 3.680 -28.854 1.00 20.00 H +ATOM 1554 HD22 LEU A 108 -11.455 2.296 -27.826 1.00 20.00 H +ATOM 1555 HD23 LEU A 108 -11.514 3.953 -27.136 1.00 20.00 H +ATOM 1556 N LEU A 109 -7.210 3.963 -24.368 1.00 17.61 N +ATOM 1557 CA LEU A 109 -6.620 3.395 -23.163 1.00 17.57 C +ATOM 1558 C LEU A 109 -7.555 3.540 -21.966 1.00 18.29 C +ATOM 1559 O LEU A 109 -7.549 2.684 -21.070 1.00 16.64 O +ATOM 1560 CB LEU A 109 -5.269 4.060 -22.906 1.00 21.05 C +ATOM 1561 CG LEU A 109 -4.330 3.411 -21.901 1.00 18.74 C +ATOM 1562 CD1 LEU A 109 -4.060 1.946 -22.235 1.00 17.10 C +ATOM 1563 CD2 LEU A 109 -3.033 4.211 -21.848 1.00 20.64 C +ATOM 1564 H LEU A 109 -6.787 4.757 -24.804 1.00 20.00 H +ATOM 1565 HA LEU A 109 -6.443 2.322 -23.327 1.00 20.00 H +ATOM 1566 HB2 LEU A 109 -4.738 4.103 -23.868 1.00 20.00 H +ATOM 1567 HB3 LEU A 109 -5.470 5.082 -22.552 1.00 20.00 H +ATOM 1568 HG LEU A 109 -4.803 3.456 -20.909 1.00 20.00 H +ATOM 1569 HD11 LEU A 109 -3.379 1.518 -21.485 1.00 20.00 H +ATOM 1570 HD12 LEU A 109 -5.008 1.388 -22.230 1.00 20.00 H +ATOM 1571 HD13 LEU A 109 -3.599 1.876 -23.231 1.00 20.00 H +ATOM 1572 HD21 LEU A 109 -2.346 3.749 -21.123 1.00 20.00 H +ATOM 1573 HD22 LEU A 109 -2.565 4.217 -22.844 1.00 20.00 H +ATOM 1574 HD23 LEU A 109 -3.252 5.244 -21.539 1.00 20.00 H +ATOM 1575 N LYS A 110 -8.382 4.592 -21.942 1.00 18.13 N +ATOM 1576 CA LYS A 110 -9.392 4.720 -20.892 1.00 18.41 C +ATOM 1577 C LYS A 110 -10.383 3.559 -20.931 1.00 18.39 C +ATOM 1578 O LYS A 110 -10.613 2.887 -19.914 1.00 19.35 O +ATOM 1579 CB LYS A 110 -10.120 6.059 -21.028 1.00 21.06 C +ATOM 1580 CG LYS A 110 -11.298 6.219 -20.082 1.00 21.84 C +ATOM 1581 CD LYS A 110 -12.072 7.492 -20.398 1.00 33.94 C +ATOM 1582 CE LYS A 110 -13.153 7.760 -19.364 1.00 45.07 C +ATOM 1583 NZ LYS A 110 -12.604 8.439 -18.156 1.00 55.82 N1+ +ATOM 1584 H LYS A 110 -8.309 5.296 -22.648 1.00 20.00 H +ATOM 1585 HA LYS A 110 -8.890 4.705 -19.913 1.00 20.00 H +ATOM 1586 HB2 LYS A 110 -9.401 6.866 -20.825 1.00 20.00 H +ATOM 1587 HB3 LYS A 110 -10.490 6.149 -22.060 1.00 20.00 H +ATOM 1588 HG2 LYS A 110 -11.968 5.353 -20.189 1.00 20.00 H +ATOM 1589 HG3 LYS A 110 -10.927 6.269 -19.048 1.00 20.00 H +ATOM 1590 HD2 LYS A 110 -11.373 8.341 -20.412 1.00 20.00 H +ATOM 1591 HD3 LYS A 110 -12.542 7.388 -21.387 1.00 20.00 H +ATOM 1592 HE2 LYS A 110 -13.925 8.402 -19.814 1.00 20.00 H +ATOM 1593 HE3 LYS A 110 -13.602 6.803 -19.062 1.00 20.00 H +ATOM 1594 HZ1 LYS A 110 -13.341 8.599 -17.499 1.00 20.00 H +ATOM 1595 HZ2 LYS A 110 -11.904 7.860 -17.737 1.00 20.00 H +ATOM 1596 HZ3 LYS A 110 -12.198 9.314 -18.421 1.00 20.00 H +ATOM 1597 N SER A 111 -10.981 3.307 -22.104 1.00 19.53 N +ATOM 1598 CA SER A 111 -11.904 2.184 -22.246 1.00 18.37 C +ATOM 1599 C SER A 111 -11.235 0.875 -21.853 1.00 18.60 C +ATOM 1600 O SER A 111 -11.856 0.014 -21.212 1.00 19.08 O +ATOM 1601 CB SER A 111 -12.420 2.102 -23.684 1.00 24.14 C +ATOM 1602 OG SER A 111 -13.253 0.965 -23.862 1.00 34.60 O +ATOM 1603 H SER A 111 -10.793 3.895 -22.891 1.00 20.00 H +ATOM 1604 HA SER A 111 -12.766 2.343 -21.582 1.00 20.00 H +ATOM 1605 HB2 SER A 111 -12.998 3.010 -23.911 1.00 20.00 H +ATOM 1606 HB3 SER A 111 -11.563 2.031 -24.370 1.00 20.00 H +ATOM 1607 HG SER A 111 -14.093 1.119 -23.445 1.00 20.00 H +ATOM 1608 N ALA A 112 -9.959 0.714 -22.215 1.00 15.36 N +ATOM 1609 CA ALA A 112 -9.250 -0.514 -21.864 1.00 13.42 C +ATOM 1610 C ALA A 112 -9.201 -0.703 -20.351 1.00 16.88 C +ATOM 1611 O ALA A 112 -9.507 -1.789 -19.839 1.00 14.99 O +ATOM 1612 CB ALA A 112 -7.837 -0.489 -22.451 1.00 14.46 C +ATOM 1613 H ALA A 112 -9.489 1.434 -22.726 1.00 20.00 H +ATOM 1614 HA ALA A 112 -9.785 -1.372 -22.299 1.00 20.00 H +ATOM 1615 HB1 ALA A 112 -7.311 -1.417 -22.182 1.00 20.00 H +ATOM 1616 HB2 ALA A 112 -7.897 -0.406 -23.546 1.00 20.00 H +ATOM 1617 HB3 ALA A 112 -7.288 0.374 -22.047 1.00 20.00 H +ATOM 1618 N TYR A 113 -8.818 0.345 -19.615 1.00 14.80 N +ATOM 1619 CA TYR A 113 -8.715 0.216 -18.163 1.00 14.10 C +ATOM 1620 C TYR A 113 -10.079 0.097 -17.499 1.00 15.78 C +ATOM 1621 O TYR A 113 -10.179 -0.467 -16.405 1.00 16.44 O +ATOM 1622 CB TYR A 113 -7.955 1.404 -17.571 1.00 16.23 C +ATOM 1623 CG TYR A 113 -6.454 1.232 -17.575 1.00 13.83 C +ATOM 1624 CD1 TYR A 113 -5.846 0.247 -16.797 1.00 13.57 C +ATOM 1625 CD2 TYR A 113 -5.642 2.049 -18.356 1.00 13.00 C +ATOM 1626 CE1 TYR A 113 -4.464 0.074 -16.791 1.00 13.47 C +ATOM 1627 CE2 TYR A 113 -4.250 1.891 -18.349 1.00 15.35 C +ATOM 1628 CZ TYR A 113 -3.671 0.899 -17.562 1.00 14.65 C +ATOM 1629 OH TYR A 113 -2.299 0.743 -17.551 1.00 12.87 O +ATOM 1630 H TYR A 113 -8.602 1.216 -20.057 1.00 20.00 H +ATOM 1631 HA TYR A 113 -8.146 -0.696 -17.931 1.00 20.00 H +ATOM 1632 HB2 TYR A 113 -8.203 2.301 -18.158 1.00 20.00 H +ATOM 1633 HB3 TYR A 113 -8.285 1.543 -16.531 1.00 20.00 H +ATOM 1634 HD1 TYR A 113 -6.461 -0.396 -16.185 1.00 20.00 H +ATOM 1635 HD2 TYR A 113 -6.090 2.813 -18.974 1.00 20.00 H +ATOM 1636 HE1 TYR A 113 -4.016 -0.701 -16.187 1.00 20.00 H +ATOM 1637 HE2 TYR A 113 -3.628 2.536 -18.952 1.00 20.00 H +ATOM 1638 HH TYR A 113 -1.891 1.497 -17.961 1.00 20.00 H +ATOM 1639 N GLU A 114 -11.136 0.608 -18.134 1.00 16.60 N +ATOM 1640 CA GLU A 114 -12.473 0.458 -17.562 1.00 15.38 C +ATOM 1641 C GLU A 114 -12.850 -1.008 -17.387 1.00 18.40 C +ATOM 1642 O GLU A 114 -13.672 -1.336 -16.523 1.00 17.43 O +ATOM 1643 CB GLU A 114 -13.501 1.187 -18.429 1.00 19.86 C +ATOM 1644 CG GLU A 114 -13.464 2.692 -18.246 1.00 21.13 C +ATOM 1645 CD GLU A 114 -14.491 3.415 -19.080 1.00 27.67 C +ATOM 1646 OE1 GLU A 114 -15.086 2.771 -19.971 1.00 32.30 O +ATOM 1647 OE2 GLU A 114 -14.710 4.626 -18.842 1.00 31.83 O1- +ATOM 1648 H GLU A 114 -11.014 1.093 -19.000 1.00 20.00 H +ATOM 1649 HA GLU A 114 -12.482 0.928 -16.567 1.00 20.00 H +ATOM 1650 HB2 GLU A 114 -13.297 0.956 -19.485 1.00 20.00 H +ATOM 1651 HB3 GLU A 114 -14.505 0.825 -18.162 1.00 20.00 H +ATOM 1652 HG2 GLU A 114 -13.650 2.920 -17.186 1.00 20.00 H +ATOM 1653 HG3 GLU A 114 -12.465 3.055 -18.529 1.00 20.00 H +ATOM 1654 N ASN A 115 -12.269 -1.905 -18.191 1.00 16.51 N +ATOM 1655 CA ASN A 115 -12.540 -3.324 -18.005 1.00 17.64 C +ATOM 1656 C ASN A 115 -12.113 -3.799 -16.621 1.00 15.31 C +ATOM 1657 O ASN A 115 -12.712 -4.742 -16.085 1.00 16.93 O +ATOM 1658 CB ASN A 115 -11.833 -4.146 -19.086 1.00 17.58 C +ATOM 1659 CG ASN A 115 -12.359 -3.855 -20.480 1.00 17.39 C +ATOM 1660 ND2 ASN A 115 -11.552 -3.174 -21.292 1.00 15.06 N +ATOM 1661 OD1 ASN A 115 -13.475 -4.241 -20.825 1.00 22.16 O +ATOM 1662 H ASN A 115 -11.651 -1.603 -18.917 1.00 20.00 H +ATOM 1663 HA ASN A 115 -13.622 -3.495 -18.104 1.00 20.00 H +ATOM 1664 HB2 ASN A 115 -10.758 -3.913 -19.059 1.00 20.00 H +ATOM 1665 HB3 ASN A 115 -11.982 -5.214 -18.870 1.00 20.00 H +ATOM 1666 HD21 ASN A 115 -11.846 -2.958 -22.223 1.00 20.00 H +ATOM 1667 HD22 ASN A 115 -10.652 -2.879 -20.971 1.00 20.00 H +ATOM 1668 N PHE A 116 -11.089 -3.166 -16.023 1.00 15.35 N +ATOM 1669 CA PHE A 116 -10.628 -3.588 -14.700 1.00 16.84 C +ATOM 1670 C PHE A 116 -11.730 -3.453 -13.656 1.00 17.63 C +ATOM 1671 O PHE A 116 -11.736 -4.185 -12.659 1.00 16.88 O +ATOM 1672 CB PHE A 116 -9.430 -2.757 -14.229 1.00 15.28 C +ATOM 1673 CG PHE A 116 -8.121 -3.032 -14.940 1.00 12.92 C +ATOM 1674 CD1 PHE A 116 -8.057 -3.565 -16.226 1.00 14.56 C +ATOM 1675 CD2 PHE A 116 -6.939 -2.725 -14.288 1.00 11.94 C +ATOM 1676 CE1 PHE A 116 -6.815 -3.768 -16.846 1.00 14.50 C +ATOM 1677 CE2 PHE A 116 -5.707 -2.924 -14.884 1.00 12.16 C +ATOM 1678 CZ PHE A 116 -5.640 -3.455 -16.161 1.00 12.96 C +ATOM 1679 H PHE A 116 -10.639 -2.402 -16.485 1.00 20.00 H +ATOM 1680 HA PHE A 116 -10.320 -4.643 -14.744 1.00 20.00 H +ATOM 1681 HB2 PHE A 116 -9.677 -1.695 -14.374 1.00 20.00 H +ATOM 1682 HB3 PHE A 116 -9.281 -2.956 -13.157 1.00 20.00 H +ATOM 1683 HD1 PHE A 116 -8.967 -3.823 -16.747 1.00 20.00 H +ATOM 1684 HD2 PHE A 116 -6.980 -2.320 -13.288 1.00 20.00 H +ATOM 1685 HE1 PHE A 116 -6.768 -4.165 -17.849 1.00 20.00 H +ATOM 1686 HE2 PHE A 116 -4.801 -2.666 -14.356 1.00 20.00 H +ATOM 1687 HZ PHE A 116 -4.680 -3.627 -16.626 1.00 20.00 H +ATOM 1688 N ASN A 117 -12.668 -2.528 -13.861 1.00 15.63 N +ATOM 1689 CA ASN A 117 -13.664 -2.258 -12.832 1.00 17.54 C +ATOM 1690 C ASN A 117 -14.691 -3.376 -12.668 1.00 19.21 C +ATOM 1691 O ASN A 117 -15.478 -3.321 -11.715 1.00 19.52 O +ATOM 1692 CB ASN A 117 -14.346 -0.921 -13.130 1.00 16.93 C +ATOM 1693 CG ASN A 117 -13.442 0.260 -12.806 1.00 18.18 C +ATOM 1694 ND2 ASN A 117 -13.521 1.317 -13.603 1.00 19.48 N +ATOM 1695 OD1 ASN A 117 -12.669 0.206 -11.852 1.00 20.35 O +ATOM 1696 H ASN A 117 -12.688 -2.019 -14.722 1.00 20.00 H +ATOM 1697 HA ASN A 117 -13.142 -2.150 -11.870 1.00 20.00 H +ATOM 1698 HB2 ASN A 117 -14.609 -0.886 -14.198 1.00 20.00 H +ATOM 1699 HB3 ASN A 117 -15.261 -0.845 -12.524 1.00 20.00 H +ATOM 1700 HD21 ASN A 117 -12.937 2.112 -13.438 1.00 20.00 H +ATOM 1701 HD22 ASN A 117 -14.164 1.319 -14.369 1.00 20.00 H +ATOM 1702 N GLN A 118 -14.682 -4.403 -13.527 1.00 17.37 N +ATOM 1703 CA GLN A 118 -15.593 -5.529 -13.349 1.00 18.10 C +ATOM 1704 C GLN A 118 -15.074 -6.543 -12.341 1.00 20.67 C +ATOM 1705 O GLN A 118 -15.741 -7.557 -12.111 1.00 21.85 O +ATOM 1706 CB GLN A 118 -15.856 -6.242 -14.685 1.00 18.99 C +ATOM 1707 CG GLN A 118 -16.206 -5.322 -15.861 1.00 22.69 C +ATOM 1708 CD GLN A 118 -17.402 -4.421 -15.607 1.00 25.93 C +ATOM 1709 NE2 GLN A 118 -17.473 -3.323 -16.357 1.00 29.54 N +ATOM 1710 OE1 GLN A 118 -18.254 -4.706 -14.763 1.00 22.60 O +ATOM 1711 H GLN A 118 -14.045 -4.398 -14.298 1.00 20.00 H +ATOM 1712 HA GLN A 118 -16.556 -5.147 -12.979 1.00 20.00 H +ATOM 1713 HB2 GLN A 118 -14.951 -6.807 -14.953 1.00 20.00 H +ATOM 1714 HB3 GLN A 118 -16.693 -6.940 -14.539 1.00 20.00 H +ATOM 1715 HG2 GLN A 118 -15.334 -4.687 -16.074 1.00 20.00 H +ATOM 1716 HG3 GLN A 118 -16.426 -5.950 -16.737 1.00 20.00 H +ATOM 1717 HE21 GLN A 118 -18.240 -2.691 -16.247 1.00 20.00 H +ATOM 1718 HE22 GLN A 118 -16.759 -3.130 -17.030 1.00 20.00 H +ATOM 1719 N HIS A 119 -13.912 -6.300 -11.738 1.00 17.47 N +ATOM 1720 CA HIS A 119 -13.299 -7.259 -10.834 1.00 18.59 C +ATOM 1721 C HIS A 119 -12.782 -6.529 -9.607 1.00 20.87 C +ATOM 1722 O HIS A 119 -12.122 -5.495 -9.736 1.00 20.38 O +ATOM 1723 CB HIS A 119 -12.181 -8.014 -11.564 1.00 17.52 C +ATOM 1724 CG HIS A 119 -12.661 -8.704 -12.803 1.00 19.74 C +ATOM 1725 CD2 HIS A 119 -12.722 -8.290 -14.092 1.00 19.59 C +ATOM 1726 ND1 HIS A 119 -13.229 -9.958 -12.774 1.00 21.66 N +ATOM 1727 CE1 HIS A 119 -13.590 -10.303 -13.999 1.00 23.73 C +ATOM 1728 NE2 HIS A 119 -13.300 -9.306 -14.815 1.00 20.38 N +ATOM 1729 H HIS A 119 -13.447 -5.432 -11.912 1.00 20.00 H +ATOM 1730 HA HIS A 119 -14.055 -7.990 -10.512 1.00 20.00 H +ATOM 1731 HB2 HIS A 119 -11.396 -7.296 -11.843 1.00 20.00 H +ATOM 1732 HB3 HIS A 119 -11.762 -8.768 -10.881 1.00 20.00 H +ATOM 1733 HD1 HIS A 119 -13.350 -10.520 -11.955 1.00 20.00 H +ATOM 1734 HD2 HIS A 119 -12.381 -7.341 -14.478 1.00 20.00 H +ATOM 1735 HE1 HIS A 119 -14.045 -11.241 -14.283 1.00 20.00 H +ATOM 1736 N GLU A 120 -13.096 -7.070 -8.423 1.00 19.83 N +ATOM 1737 CA GLU A 120 -12.786 -6.377 -7.174 1.00 25.50 C +ATOM 1738 C GLU A 120 -11.283 -6.205 -6.971 1.00 22.36 C +ATOM 1739 O GLU A 120 -10.838 -5.186 -6.425 1.00 19.80 O +ATOM 1740 CB GLU A 120 -13.389 -7.135 -5.990 1.00 26.09 C +ATOM 1741 CG GLU A 120 -14.882 -6.929 -5.788 1.00 41.49 C +ATOM 1742 CD GLU A 120 -15.422 -7.757 -4.631 1.00 53.53 C +ATOM 1743 OE1 GLU A 120 -16.514 -8.349 -4.773 1.00 58.66 O +ATOM 1744 OE2 GLU A 120 -14.746 -7.828 -3.582 1.00 55.67 O1- +ATOM 1745 H GLU A 120 -13.549 -7.961 -8.393 1.00 20.00 H +ATOM 1746 HA GLU A 120 -13.241 -5.376 -7.202 1.00 20.00 H +ATOM 1747 HB2 GLU A 120 -13.211 -8.209 -6.146 1.00 20.00 H +ATOM 1748 HB3 GLU A 120 -12.873 -6.807 -5.076 1.00 20.00 H +ATOM 1749 HG2 GLU A 120 -15.068 -5.865 -5.580 1.00 20.00 H +ATOM 1750 HG3 GLU A 120 -15.408 -7.221 -6.709 1.00 20.00 H +ATOM 1751 N VAL A 121 -10.487 -7.199 -7.365 1.00 17.28 N +ATOM 1752 CA VAL A 121 -9.035 -7.137 -7.194 1.00 18.61 C +ATOM 1753 C VAL A 121 -8.376 -7.815 -8.391 1.00 20.13 C +ATOM 1754 O VAL A 121 -8.831 -8.868 -8.852 1.00 18.42 O +ATOM 1755 CB VAL A 121 -8.600 -7.772 -5.854 1.00 23.39 C +ATOM 1756 CG1 VAL A 121 -9.153 -9.179 -5.714 1.00 27.31 C +ATOM 1757 CG2 VAL A 121 -7.082 -7.752 -5.708 1.00 22.78 C +ATOM 1758 H VAL A 121 -10.893 -8.009 -7.789 1.00 20.00 H +ATOM 1759 HA VAL A 121 -8.723 -6.082 -7.184 1.00 20.00 H +ATOM 1760 HB VAL A 121 -9.024 -7.160 -5.044 1.00 20.00 H +ATOM 1761 HG11 VAL A 121 -8.829 -9.607 -4.754 1.00 20.00 H +ATOM 1762 HG12 VAL A 121 -10.252 -9.146 -5.749 1.00 20.00 H +ATOM 1763 HG13 VAL A 121 -8.779 -9.804 -6.538 1.00 20.00 H +ATOM 1764 HG21 VAL A 121 -6.799 -8.209 -4.748 1.00 20.00 H +ATOM 1765 HG22 VAL A 121 -6.627 -8.321 -6.532 1.00 20.00 H +ATOM 1766 HG23 VAL A 121 -6.725 -6.712 -5.739 1.00 20.00 H +ATOM 1767 N LEU A 122 -7.304 -7.198 -8.900 1.00 15.29 N +ATOM 1768 CA LEU A 122 -6.600 -7.688 -10.081 1.00 16.41 C +ATOM 1769 C LEU A 122 -5.098 -7.533 -9.905 1.00 17.12 C +ATOM 1770 O LEU A 122 -4.632 -6.559 -9.305 1.00 16.59 O +ATOM 1771 CB LEU A 122 -7.011 -6.938 -11.363 1.00 15.76 C +ATOM 1772 CG LEU A 122 -8.483 -6.624 -11.634 1.00 18.48 C +ATOM 1773 CD1 LEU A 122 -8.869 -5.284 -10.999 1.00 19.42 C +ATOM 1774 CD2 LEU A 122 -8.750 -6.601 -13.142 1.00 16.92 C +ATOM 1775 H LEU A 122 -6.971 -6.367 -8.453 1.00 20.00 H +ATOM 1776 HA LEU A 122 -6.826 -8.756 -10.221 1.00 20.00 H +ATOM 1777 HB2 LEU A 122 -6.479 -5.975 -11.350 1.00 20.00 H +ATOM 1778 HB3 LEU A 122 -6.655 -7.542 -12.211 1.00 20.00 H +ATOM 1779 HG LEU A 122 -9.099 -7.415 -11.182 1.00 20.00 H +ATOM 1780 HD11 LEU A 122 -9.929 -5.073 -11.203 1.00 20.00 H +ATOM 1781 HD12 LEU A 122 -8.707 -5.333 -9.912 1.00 20.00 H +ATOM 1782 HD13 LEU A 122 -8.247 -4.483 -11.426 1.00 20.00 H +ATOM 1783 HD21 LEU A 122 -9.811 -6.374 -13.324 1.00 20.00 H +ATOM 1784 HD22 LEU A 122 -8.124 -5.829 -13.613 1.00 20.00 H +ATOM 1785 HD23 LEU A 122 -8.506 -7.583 -13.572 1.00 20.00 H +ATOM 1786 N LEU A 123 -4.356 -8.507 -10.428 1.00 13.11 N +ATOM 1787 CA LEU A 123 -2.931 -8.384 -10.707 1.00 11.74 C +ATOM 1788 C LEU A 123 -2.791 -8.008 -12.175 1.00 15.81 C +ATOM 1789 O LEU A 123 -3.369 -8.683 -13.033 1.00 15.31 O +ATOM 1790 CB LEU A 123 -2.220 -9.710 -10.429 1.00 13.32 C +ATOM 1791 CG LEU A 123 -0.776 -9.841 -10.903 1.00 12.42 C +ATOM 1792 CD1 LEU A 123 0.122 -8.900 -10.103 1.00 16.33 C +ATOM 1793 CD2 LEU A 123 -0.321 -11.303 -10.728 1.00 13.47 C +ATOM 1794 H LEU A 123 -4.804 -9.375 -10.642 1.00 20.00 H +ATOM 1795 HA LEU A 123 -2.486 -7.595 -10.083 1.00 20.00 H +ATOM 1796 HB2 LEU A 123 -2.226 -9.867 -9.340 1.00 20.00 H +ATOM 1797 HB3 LEU A 123 -2.802 -10.506 -10.917 1.00 20.00 H +ATOM 1798 HG LEU A 123 -0.720 -9.574 -11.969 1.00 20.00 H +ATOM 1799 HD11 LEU A 123 1.161 -9.000 -10.450 1.00 20.00 H +ATOM 1800 HD12 LEU A 123 -0.214 -7.862 -10.247 1.00 20.00 H +ATOM 1801 HD13 LEU A 123 0.066 -9.159 -9.035 1.00 20.00 H +ATOM 1802 HD21 LEU A 123 0.720 -11.407 -11.068 1.00 20.00 H +ATOM 1803 HD22 LEU A 123 -0.390 -11.584 -9.667 1.00 20.00 H +ATOM 1804 HD23 LEU A 123 -0.969 -11.962 -11.325 1.00 20.00 H +ATOM 1805 N ALA A 124 -2.059 -6.935 -12.474 1.00 12.61 N +ATOM 1806 CA ALA A 124 -2.171 -6.379 -13.817 1.00 12.36 C +ATOM 1807 C ALA A 124 -0.865 -5.738 -14.249 1.00 13.12 C +ATOM 1808 O ALA A 124 -0.079 -5.287 -13.410 1.00 12.89 O +ATOM 1809 CB ALA A 124 -3.292 -5.335 -13.895 1.00 13.76 C +ATOM 1810 H ALA A 124 -1.450 -6.523 -11.796 1.00 20.00 H +ATOM 1811 HA ALA A 124 -2.408 -7.189 -14.523 1.00 20.00 H +ATOM 1812 HB1 ALA A 124 -3.351 -4.935 -14.918 1.00 20.00 H +ATOM 1813 HB2 ALA A 124 -4.250 -5.806 -13.629 1.00 20.00 H +ATOM 1814 HB3 ALA A 124 -3.079 -4.515 -13.193 1.00 20.00 H +ATOM 1815 N PRO A 125 -0.635 -5.642 -15.565 1.00 12.02 N +ATOM 1816 CA PRO A 125 0.469 -4.844 -16.100 1.00 10.78 C +ATOM 1817 C PRO A 125 -0.011 -3.468 -16.529 1.00 11.50 C +ATOM 1818 O PRO A 125 -1.222 -3.210 -16.537 1.00 13.87 O +ATOM 1819 CB PRO A 125 0.889 -5.652 -17.324 1.00 13.01 C +ATOM 1820 CG PRO A 125 -0.481 -6.109 -17.865 1.00 13.01 C +ATOM 1821 CD PRO A 125 -1.356 -6.360 -16.639 1.00 11.68 C +ATOM 1822 HA PRO A 125 1.298 -4.764 -15.382 1.00 20.00 H +ATOM 1823 HB2 PRO A 125 1.423 -5.028 -18.055 1.00 20.00 H +ATOM 1824 HB3 PRO A 125 1.519 -6.510 -17.044 1.00 20.00 H +ATOM 1825 HG2 PRO A 125 -0.924 -5.324 -18.496 1.00 20.00 H +ATOM 1826 HG3 PRO A 125 -0.371 -7.033 -18.452 1.00 20.00 H +ATOM 1827 HD2 PRO A 125 -2.366 -5.947 -16.782 1.00 20.00 H +ATOM 1828 HD3 PRO A 125 -1.427 -7.435 -16.417 1.00 20.00 H +ATOM 1829 N LEU A 126 0.919 -2.604 -16.948 1.00 14.72 N +ATOM 1830 CA LEU A 126 0.585 -1.307 -17.537 1.00 15.77 C +ATOM 1831 C LEU A 126 0.226 -1.497 -19.007 1.00 15.11 C +ATOM 1832 O LEU A 126 1.102 -1.751 -19.842 1.00 17.54 O +ATOM 1833 CB LEU A 126 1.755 -0.342 -17.400 1.00 19.37 C +ATOM 1834 CG LEU A 126 1.955 0.274 -16.025 1.00 20.36 C +ATOM 1835 CD1 LEU A 126 3.200 1.135 -16.080 1.00 20.92 C +ATOM 1836 CD2 LEU A 126 0.733 1.075 -15.624 1.00 17.58 C +ATOM 1837 H LEU A 126 1.883 -2.854 -16.855 1.00 20.00 H +ATOM 1838 HA LEU A 126 -0.285 -0.881 -17.015 1.00 20.00 H +ATOM 1839 HB2 LEU A 126 2.674 -0.888 -17.661 1.00 20.00 H +ATOM 1840 HB3 LEU A 126 1.600 0.478 -18.117 1.00 20.00 H +ATOM 1841 HG LEU A 126 2.110 -0.532 -15.293 1.00 20.00 H +ATOM 1842 HD11 LEU A 126 3.371 1.596 -15.096 1.00 20.00 H +ATOM 1843 HD12 LEU A 126 4.065 0.511 -16.348 1.00 20.00 H +ATOM 1844 HD13 LEU A 126 3.067 1.923 -16.836 1.00 20.00 H +ATOM 1845 HD21 LEU A 126 0.892 1.514 -14.628 1.00 20.00 H +ATOM 1846 HD22 LEU A 126 0.565 1.878 -16.356 1.00 20.00 H +ATOM 1847 HD23 LEU A 126 -0.146 0.414 -15.597 1.00 20.00 H +ATOM 1848 N LEU A 127 -1.051 -1.337 -19.330 1.00 12.17 N +ATOM 1849 CA LEU A 127 -1.533 -1.594 -20.686 1.00 14.29 C +ATOM 1850 C LEU A 127 -0.902 -0.652 -21.709 1.00 13.73 C +ATOM 1851 O LEU A 127 -0.724 0.545 -21.450 1.00 13.59 O +ATOM 1852 CB LEU A 127 -3.050 -1.432 -20.738 1.00 13.56 C +ATOM 1853 CG LEU A 127 -3.887 -2.295 -19.804 1.00 14.23 C +ATOM 1854 CD1 LEU A 127 -5.366 -1.923 -19.918 1.00 14.31 C +ATOM 1855 CD2 LEU A 127 -3.668 -3.774 -20.098 1.00 15.94 C +ATOM 1856 H LEU A 127 -1.698 -1.034 -18.630 1.00 20.00 H +ATOM 1857 HA LEU A 127 -1.285 -2.628 -20.968 1.00 20.00 H +ATOM 1858 HB2 LEU A 127 -3.276 -0.381 -20.505 1.00 20.00 H +ATOM 1859 HB3 LEU A 127 -3.369 -1.656 -21.767 1.00 20.00 H +ATOM 1860 HG LEU A 127 -3.563 -2.098 -18.771 1.00 20.00 H +ATOM 1861 HD11 LEU A 127 -5.957 -2.554 -19.238 1.00 20.00 H +ATOM 1862 HD12 LEU A 127 -5.500 -0.866 -19.646 1.00 20.00 H +ATOM 1863 HD13 LEU A 127 -5.705 -2.081 -20.952 1.00 20.00 H +ATOM 1864 HD21 LEU A 127 -4.281 -4.379 -19.414 1.00 20.00 H +ATOM 1865 HD22 LEU A 127 -3.959 -3.988 -21.137 1.00 20.00 H +ATOM 1866 HD23 LEU A 127 -2.606 -4.023 -19.956 1.00 20.00 H +ATOM 1867 N SER A 128 -0.590 -1.196 -22.891 1.00 13.16 N +ATOM 1868 CA SER A 128 -0.085 -0.478 -24.063 1.00 13.27 C +ATOM 1869 C SER A 128 1.307 0.105 -23.862 1.00 12.26 C +ATOM 1870 O SER A 128 1.837 0.725 -24.796 1.00 16.21 O +ATOM 1871 CB SER A 128 -1.014 0.667 -24.516 1.00 13.97 C +ATOM 1872 OG SER A 128 -2.252 0.171 -25.014 1.00 14.94 O +ATOM 1873 H SER A 128 -0.713 -2.184 -22.982 1.00 20.00 H +ATOM 1874 HA SER A 128 -0.023 -1.192 -24.898 1.00 20.00 H +ATOM 1875 HB2 SER A 128 -1.213 1.326 -23.658 1.00 20.00 H +ATOM 1876 HB3 SER A 128 -0.513 1.240 -25.310 1.00 20.00 H +ATOM 1877 HG SER A 128 -2.198 0.073 -25.957 1.00 20.00 H +ATOM 1878 N ALA A 129 1.927 -0.066 -22.696 1.00 14.30 N +ATOM 1879 CA ALA A 129 3.154 0.645 -22.367 1.00 15.94 C +ATOM 1880 C ALA A 129 4.407 -0.046 -22.881 1.00 16.47 C +ATOM 1881 O ALA A 129 5.509 0.483 -22.687 1.00 17.76 O +ATOM 1882 CB ALA A 129 3.262 0.838 -20.854 1.00 15.97 C +ATOM 1883 H ALA A 129 1.539 -0.701 -22.028 1.00 20.00 H +ATOM 1884 HA ALA A 129 3.112 1.644 -22.826 1.00 20.00 H +ATOM 1885 HB1 ALA A 129 4.192 1.376 -20.618 1.00 20.00 H +ATOM 1886 HB2 ALA A 129 2.401 1.421 -20.496 1.00 20.00 H +ATOM 1887 HB3 ALA A 129 3.271 -0.144 -20.359 1.00 20.00 H +ATOM 1888 N GLY A 130 4.270 -1.196 -23.539 1.00 13.38 N +ATOM 1889 CA GLY A 130 5.438 -1.899 -24.017 1.00 15.67 C +ATOM 1890 C GLY A 130 5.435 -1.968 -25.525 1.00 18.32 C +ATOM 1891 O GLY A 130 5.697 -0.965 -26.207 1.00 19.62 O +ATOM 1892 H GLY A 130 3.358 -1.573 -23.702 1.00 20.00 H +ATOM 1893 HA2 GLY A 130 6.342 -1.369 -23.681 1.00 20.00 H +ATOM 1894 HA3 GLY A 130 5.438 -2.920 -23.608 1.00 20.00 H +ATOM 1895 N ILE A 131 5.085 -3.146 -26.049 1.00 15.59 N +ATOM 1896 CA ILE A 131 5.093 -3.382 -27.485 1.00 17.60 C +ATOM 1897 C ILE A 131 4.121 -2.455 -28.211 1.00 18.90 C +ATOM 1898 O ILE A 131 4.363 -2.072 -29.366 1.00 18.94 O +ATOM 1899 CB ILE A 131 4.816 -4.882 -27.727 1.00 16.26 C +ATOM 1900 CG1 ILE A 131 6.074 -5.673 -27.353 1.00 18.39 C +ATOM 1901 CG2 ILE A 131 4.401 -5.162 -29.161 1.00 20.26 C +ATOM 1902 CD1 ILE A 131 5.817 -7.134 -27.073 1.00 18.92 C +ATOM 1903 H ILE A 131 4.810 -3.887 -25.437 1.00 20.00 H +ATOM 1904 HA ILE A 131 6.102 -3.169 -27.867 1.00 20.00 H +ATOM 1905 HB ILE A 131 3.999 -5.193 -27.059 1.00 20.00 H +ATOM 1906 HG12 ILE A 131 6.789 -5.600 -28.186 1.00 20.00 H +ATOM 1907 HG13 ILE A 131 6.513 -5.220 -26.452 1.00 20.00 H +ATOM 1908 HG21 ILE A 131 4.215 -6.239 -29.286 1.00 20.00 H +ATOM 1909 HG22 ILE A 131 3.483 -4.602 -29.393 1.00 20.00 H +ATOM 1910 HG23 ILE A 131 5.205 -4.847 -29.843 1.00 20.00 H +ATOM 1911 HD11 ILE A 131 6.764 -7.630 -26.813 1.00 20.00 H +ATOM 1912 HD12 ILE A 131 5.112 -7.228 -26.234 1.00 20.00 H +ATOM 1913 HD13 ILE A 131 5.388 -7.609 -27.968 1.00 20.00 H +ATOM 1914 N PHE A 132 3.051 -2.017 -27.537 1.00 16.67 N +ATOM 1915 CA PHE A 132 2.081 -1.131 -28.177 1.00 14.99 C +ATOM 1916 C PHE A 132 2.494 0.340 -28.176 1.00 18.14 C +ATOM 1917 O PHE A 132 1.816 1.149 -28.820 1.00 18.34 O +ATOM 1918 CB PHE A 132 0.705 -1.285 -27.523 1.00 16.18 C +ATOM 1919 CG PHE A 132 -0.091 -2.468 -28.039 1.00 15.68 C +ATOM 1920 CD1 PHE A 132 0.415 -3.299 -29.040 1.00 14.03 C +ATOM 1921 CD2 PHE A 132 -1.365 -2.710 -27.551 1.00 15.81 C +ATOM 1922 CE1 PHE A 132 -0.333 -4.366 -29.516 1.00 14.52 C +ATOM 1923 CE2 PHE A 132 -2.117 -3.777 -28.022 1.00 17.92 C +ATOM 1924 CZ PHE A 132 -1.602 -4.603 -29.000 1.00 14.97 C +ATOM 1925 H PHE A 132 2.914 -2.298 -26.587 1.00 20.00 H +ATOM 1926 HA PHE A 132 1.978 -1.440 -29.228 1.00 20.00 H +ATOM 1927 HB2 PHE A 132 0.848 -1.410 -26.440 1.00 20.00 H +ATOM 1928 HB3 PHE A 132 0.127 -0.369 -27.713 1.00 20.00 H +ATOM 1929 HD1 PHE A 132 1.397 -3.110 -29.447 1.00 20.00 H +ATOM 1930 HD2 PHE A 132 -1.778 -2.060 -26.794 1.00 20.00 H +ATOM 1931 HE1 PHE A 132 0.069 -5.010 -30.284 1.00 20.00 H +ATOM 1932 HE2 PHE A 132 -3.104 -3.961 -27.624 1.00 20.00 H +ATOM 1933 HZ PHE A 132 -2.186 -5.435 -29.365 1.00 20.00 H +ATOM 1934 N GLY A 133 3.563 0.716 -27.477 1.00 16.78 N +ATOM 1935 CA GLY A 133 4.210 2.003 -27.710 1.00 18.70 C +ATOM 1936 C GLY A 133 3.665 3.216 -26.977 1.00 19.14 C +ATOM 1937 O GLY A 133 4.088 4.345 -27.286 1.00 21.24 O +ATOM 1938 H GLY A 133 3.930 0.103 -26.777 1.00 20.00 H +ATOM 1939 HA2 GLY A 133 5.267 1.895 -27.424 1.00 20.00 H +ATOM 1940 HA3 GLY A 133 4.142 2.214 -28.788 1.00 20.00 H +ATOM 1941 N ALA A 134 2.747 3.038 -26.029 1.00 17.16 N +ATOM 1942 CA ALA A 134 2.239 4.175 -25.275 1.00 16.38 C +ATOM 1943 C ALA A 134 3.251 4.619 -24.235 1.00 17.21 C +ATOM 1944 O ALA A 134 4.102 3.848 -23.795 1.00 18.65 O +ATOM 1945 CB ALA A 134 0.921 3.833 -24.583 1.00 18.56 C +ATOM 1946 H ALA A 134 2.405 2.119 -25.834 1.00 20.00 H +ATOM 1947 HA ALA A 134 2.059 5.014 -25.964 1.00 20.00 H +ATOM 1948 HB1 ALA A 134 0.562 4.709 -24.023 1.00 20.00 H +ATOM 1949 HB2 ALA A 134 0.173 3.550 -25.338 1.00 20.00 H +ATOM 1950 HB3 ALA A 134 1.078 2.994 -23.890 1.00 20.00 H +ATOM 1951 N ASP A 135 3.164 5.884 -23.858 1.00 17.06 N +ATOM 1952 CA ASP A 135 3.992 6.406 -22.782 1.00 17.49 C +ATOM 1953 C ASP A 135 3.653 5.706 -21.468 1.00 17.12 C +ATOM 1954 O ASP A 135 2.499 5.780 -21.017 1.00 18.78 O +ATOM 1955 CB ASP A 135 3.761 7.912 -22.671 1.00 16.24 C +ATOM 1956 CG ASP A 135 4.759 8.600 -21.769 1.00 28.35 C +ATOM 1957 OD1 ASP A 135 5.181 8.004 -20.759 1.00 32.58 O +ATOM 1958 OD2 ASP A 135 5.121 9.755 -22.085 1.00 33.97 O1- +ATOM 1959 H ASP A 135 2.518 6.492 -24.320 1.00 20.00 H +ATOM 1960 HA ASP A 135 5.053 6.228 -23.012 1.00 20.00 H +ATOM 1961 HB2 ASP A 135 3.836 8.353 -23.676 1.00 20.00 H +ATOM 1962 HB3 ASP A 135 2.751 8.083 -22.270 1.00 20.00 H +ATOM 1963 N PRO A 136 4.601 5.009 -20.832 1.00 16.23 N +ATOM 1964 CA PRO A 136 4.249 4.277 -19.601 1.00 16.91 C +ATOM 1965 C PRO A 136 3.753 5.184 -18.489 1.00 15.86 C +ATOM 1966 O PRO A 136 2.842 4.800 -17.739 1.00 14.47 O +ATOM 1967 CB PRO A 136 5.561 3.572 -19.222 1.00 20.22 C +ATOM 1968 CG PRO A 136 6.348 3.514 -20.498 1.00 27.37 C +ATOM 1969 CD PRO A 136 5.992 4.764 -21.246 1.00 21.79 C +ATOM 1970 HA PRO A 136 3.483 3.519 -19.821 1.00 20.00 H +ATOM 1971 HB2 PRO A 136 6.104 4.148 -18.458 1.00 20.00 H +ATOM 1972 HB3 PRO A 136 5.361 2.559 -18.844 1.00 20.00 H +ATOM 1973 HG2 PRO A 136 7.427 3.488 -20.284 1.00 20.00 H +ATOM 1974 HG3 PRO A 136 6.069 2.624 -21.082 1.00 20.00 H +ATOM 1975 HD2 PRO A 136 6.645 5.600 -20.954 1.00 20.00 H +ATOM 1976 HD3 PRO A 136 6.060 4.608 -22.333 1.00 20.00 H +ATOM 1977 N ILE A 137 4.321 6.389 -18.378 1.00 17.67 N +ATOM 1978 CA ILE A 137 3.857 7.344 -17.373 1.00 17.51 C +ATOM 1979 C ILE A 137 2.403 7.700 -17.626 1.00 18.28 C +ATOM 1980 O ILE A 137 1.590 7.767 -16.697 1.00 16.81 O +ATOM 1981 CB ILE A 137 4.757 8.592 -17.371 1.00 18.27 C +ATOM 1982 CG1 ILE A 137 6.183 8.199 -16.982 1.00 31.47 C +ATOM 1983 CG2 ILE A 137 4.211 9.628 -16.409 1.00 19.53 C +ATOM 1984 CD1 ILE A 137 7.208 9.270 -17.234 1.00 38.70 C +ATOM 1985 H ILE A 137 5.072 6.640 -18.989 1.00 20.00 H +ATOM 1986 HA ILE A 137 3.927 6.876 -16.380 1.00 20.00 H +ATOM 1987 HB ILE A 137 4.771 9.018 -18.385 1.00 20.00 H +ATOM 1988 HG12 ILE A 137 6.194 7.957 -15.909 1.00 20.00 H +ATOM 1989 HG13 ILE A 137 6.466 7.308 -17.562 1.00 20.00 H +ATOM 1990 HG21 ILE A 137 4.862 10.515 -16.416 1.00 20.00 H +ATOM 1991 HG22 ILE A 137 3.196 9.916 -16.718 1.00 20.00 H +ATOM 1992 HG23 ILE A 137 4.179 9.205 -15.394 1.00 20.00 H +ATOM 1993 HD11 ILE A 137 8.201 8.908 -16.928 1.00 20.00 H +ATOM 1994 HD12 ILE A 137 7.223 9.519 -18.305 1.00 20.00 H +ATOM 1995 HD13 ILE A 137 6.951 10.168 -16.653 1.00 20.00 H +ATOM 1996 N HIS A 138 2.041 7.878 -18.894 1.00 13.73 N +ATOM 1997 CA HIS A 138 0.649 8.152 -19.223 1.00 17.67 C +ATOM 1998 C HIS A 138 -0.247 6.961 -18.898 1.00 15.24 C +ATOM 1999 O HIS A 138 -1.350 7.137 -18.370 1.00 16.51 O +ATOM 2000 CB HIS A 138 0.520 8.527 -20.698 1.00 19.48 C +ATOM 2001 CG HIS A 138 -0.894 8.742 -21.128 1.00 17.23 C +ATOM 2002 CD2 HIS A 138 -1.681 8.051 -21.989 1.00 17.53 C +ATOM 2003 ND1 HIS A 138 -1.678 9.750 -20.613 1.00 18.49 N +ATOM 2004 CE1 HIS A 138 -2.882 9.686 -21.154 1.00 17.86 C +ATOM 2005 NE2 HIS A 138 -2.909 8.666 -21.993 1.00 18.84 N +ATOM 2006 H HIS A 138 2.725 7.824 -19.621 1.00 20.00 H +ATOM 2007 HA HIS A 138 0.305 9.008 -18.625 1.00 20.00 H +ATOM 2008 HB2 HIS A 138 1.084 9.455 -20.874 1.00 20.00 H +ATOM 2009 HB3 HIS A 138 0.950 7.716 -21.304 1.00 20.00 H +ATOM 2010 HD2 HIS A 138 -1.396 7.182 -22.563 1.00 20.00 H +ATOM 2011 HE1 HIS A 138 -3.704 10.354 -20.946 1.00 20.00 H +ATOM 2012 HE2 HIS A 138 -3.697 8.387 -22.542 1.00 20.00 H +ATOM 2013 N SER A 139 0.185 5.745 -19.238 1.00 14.44 N +ATOM 2014 CA SER A 139 -0.639 4.574 -18.946 1.00 12.41 C +ATOM 2015 C SER A 139 -0.924 4.460 -17.449 1.00 14.31 C +ATOM 2016 O SER A 139 -2.055 4.148 -17.047 1.00 13.65 O +ATOM 2017 CB SER A 139 0.042 3.319 -19.476 1.00 15.13 C +ATOM 2018 OG SER A 139 -0.810 2.188 -19.319 1.00 14.62 O +ATOM 2019 H SER A 139 1.070 5.635 -19.691 1.00 20.00 H +ATOM 2020 HA SER A 139 -1.602 4.682 -19.466 1.00 20.00 H +ATOM 2021 HB2 SER A 139 0.272 3.454 -20.543 1.00 20.00 H +ATOM 2022 HB3 SER A 139 0.975 3.150 -18.919 1.00 20.00 H +ATOM 2023 HG SER A 139 -0.761 1.644 -20.096 1.00 20.00 H +ATOM 2024 N LEU A 140 0.084 4.726 -16.605 1.00 14.19 N +ATOM 2025 CA LEU A 140 -0.145 4.722 -15.164 1.00 12.98 C +ATOM 2026 C LEU A 140 -1.167 5.779 -14.759 1.00 13.53 C +ATOM 2027 O LEU A 140 -2.044 5.510 -13.934 1.00 14.25 O +ATOM 2028 CB LEU A 140 1.169 4.920 -14.409 1.00 14.76 C +ATOM 2029 CG LEU A 140 1.060 4.934 -12.871 1.00 15.03 C +ATOM 2030 CD1 LEU A 140 0.363 3.685 -12.337 1.00 14.99 C +ATOM 2031 CD2 LEU A 140 2.443 5.086 -12.223 1.00 16.15 C +ATOM 2032 H LEU A 140 0.995 4.928 -16.964 1.00 20.00 H +ATOM 2033 HA LEU A 140 -0.549 3.740 -14.878 1.00 20.00 H +ATOM 2034 HB2 LEU A 140 1.848 4.103 -14.692 1.00 20.00 H +ATOM 2035 HB3 LEU A 140 1.600 5.881 -14.726 1.00 20.00 H +ATOM 2036 HG LEU A 140 0.456 5.808 -12.585 1.00 20.00 H +ATOM 2037 HD11 LEU A 140 0.307 3.737 -11.240 1.00 20.00 H +ATOM 2038 HD12 LEU A 140 -0.653 3.626 -12.753 1.00 20.00 H +ATOM 2039 HD13 LEU A 140 0.933 2.792 -12.633 1.00 20.00 H +ATOM 2040 HD21 LEU A 140 2.337 5.093 -11.128 1.00 20.00 H +ATOM 2041 HD22 LEU A 140 3.083 4.244 -12.524 1.00 20.00 H +ATOM 2042 HD23 LEU A 140 2.901 6.030 -12.553 1.00 20.00 H +ATOM 2043 N ARG A 141 -1.080 6.984 -15.336 0.52 15.14 N +ATOM 2044 CA ARG A 141 -2.051 8.029 -15.015 0.52 15.14 C +ATOM 2045 C ARG A 141 -3.468 7.603 -15.381 0.52 15.78 C +ATOM 2046 O ARG A 141 -4.408 7.800 -14.603 0.52 17.68 O +ATOM 2047 CB ARG A 141 -1.699 9.335 -15.734 0.52 17.40 C +ATOM 2048 CG ARG A 141 -0.504 10.115 -15.178 0.52 21.13 C +ATOM 2049 CD ARG A 141 -0.629 10.516 -13.701 0.52 24.92 C +ATOM 2050 NE ARG A 141 -2.000 10.727 -13.237 0.52 22.71 N +ATOM 2051 CZ ARG A 141 -2.310 10.987 -11.972 0.52 25.01 C +ATOM 2052 NH1 ARG A 141 -3.574 11.150 -11.608 0.52 28.90 N1+ +ATOM 2053 NH2 ARG A 141 -1.347 11.086 -11.066 0.52 26.16 N +ATOM 2054 H ARG A 141 -0.347 7.170 -15.990 0.52 20.00 H +ATOM 2055 HA ARG A 141 -2.022 8.220 -13.932 0.52 20.00 H +ATOM 2056 HB2 ARG A 141 -1.481 9.091 -16.784 0.52 20.00 H +ATOM 2057 HB3 ARG A 141 -2.580 9.992 -15.686 0.52 20.00 H +ATOM 2058 HG2 ARG A 141 0.394 9.490 -15.288 0.52 20.00 H +ATOM 2059 HG3 ARG A 141 -0.387 11.033 -15.773 0.52 20.00 H +ATOM 2060 HD2 ARG A 141 -0.180 9.719 -13.091 0.52 20.00 H +ATOM 2061 HD3 ARG A 141 -0.069 11.451 -13.552 0.52 20.00 H +ATOM 2062 HE ARG A 141 -2.741 10.673 -13.906 0.52 20.00 H +ATOM 2063 HH11 ARG A 141 -3.798 11.347 -10.653 0.52 20.00 H +ATOM 2064 HH12 ARG A 141 -4.304 11.076 -12.288 0.52 20.00 H +ATOM 2065 HH21 ARG A 141 -1.576 11.283 -10.113 0.52 20.00 H +ATOM 2066 HH22 ARG A 141 -0.392 10.964 -11.336 0.52 20.00 H +ATOM 2067 N VAL A 142 -3.646 7.029 -16.575 1.00 13.83 N +ATOM 2068 CA VAL A 142 -4.977 6.597 -16.977 1.00 13.88 C +ATOM 2069 C VAL A 142 -5.478 5.506 -16.039 1.00 14.40 C +ATOM 2070 O VAL A 142 -6.644 5.503 -15.638 1.00 15.18 O +ATOM 2071 CB VAL A 142 -4.979 6.134 -18.447 1.00 15.24 C +ATOM 2072 CG1 VAL A 142 -6.361 5.618 -18.822 1.00 15.71 C +ATOM 2073 CG2 VAL A 142 -4.571 7.304 -19.364 1.00 14.78 C +ATOM 2074 H VAL A 142 -2.868 6.897 -17.190 1.00 20.00 H +ATOM 2075 HA VAL A 142 -5.664 7.452 -16.896 1.00 20.00 H +ATOM 2076 HB VAL A 142 -4.248 5.320 -18.564 1.00 20.00 H +ATOM 2077 HG11 VAL A 142 -6.358 5.289 -19.872 1.00 20.00 H +ATOM 2078 HG12 VAL A 142 -6.624 4.770 -18.173 1.00 20.00 H +ATOM 2079 HG13 VAL A 142 -7.100 6.422 -18.692 1.00 20.00 H +ATOM 2080 HG21 VAL A 142 -4.574 6.968 -20.411 1.00 20.00 H +ATOM 2081 HG22 VAL A 142 -5.286 8.131 -19.242 1.00 20.00 H +ATOM 2082 HG23 VAL A 142 -3.562 7.648 -19.092 1.00 20.00 H +ATOM 2083 N CYS A 143 -4.606 4.570 -15.668 1.00 15.21 N +ATOM 2084 CA CYS A 143 -4.995 3.542 -14.707 1.00 15.25 C +ATOM 2085 C CYS A 143 -5.494 4.171 -13.406 1.00 16.07 C +ATOM 2086 O CYS A 143 -6.598 3.870 -12.930 1.00 15.47 O +ATOM 2087 CB CYS A 143 -3.809 2.618 -14.447 1.00 14.18 C +ATOM 2088 SG CYS A 143 -4.147 1.293 -13.289 1.00 16.49 S +ATOM 2089 H CYS A 143 -3.681 4.571 -16.049 1.00 20.00 H +ATOM 2090 HA CYS A 143 -5.812 2.942 -15.134 1.00 20.00 H +ATOM 2091 HB2 CYS A 143 -3.505 2.170 -15.404 1.00 20.00 H +ATOM 2092 HB3 CYS A 143 -2.982 3.223 -14.047 1.00 20.00 H +ATOM 2093 HG CYS A 143 -5.218 0.758 -13.796 1.00 20.00 H +ATOM 2094 N VAL A 144 -4.690 5.062 -12.823 1.00 14.28 N +ATOM 2095 CA VAL A 144 -5.049 5.707 -11.562 1.00 17.92 C +ATOM 2096 C VAL A 144 -6.376 6.457 -11.680 1.00 15.77 C +ATOM 2097 O VAL A 144 -7.211 6.419 -10.767 1.00 18.51 O +ATOM 2098 CB VAL A 144 -3.902 6.636 -11.117 1.00 19.26 C +ATOM 2099 CG1 VAL A 144 -4.369 7.576 -10.024 1.00 26.84 C +ATOM 2100 CG2 VAL A 144 -2.696 5.808 -10.672 1.00 19.08 C +ATOM 2101 H VAL A 144 -3.821 5.294 -13.260 1.00 20.00 H +ATOM 2102 HA VAL A 144 -5.168 4.931 -10.791 1.00 20.00 H +ATOM 2103 HB VAL A 144 -3.600 7.240 -11.985 1.00 20.00 H +ATOM 2104 HG11 VAL A 144 -3.537 8.229 -9.721 1.00 20.00 H +ATOM 2105 HG12 VAL A 144 -5.200 8.191 -10.400 1.00 20.00 H +ATOM 2106 HG13 VAL A 144 -4.709 6.990 -9.157 1.00 20.00 H +ATOM 2107 HG21 VAL A 144 -1.885 6.481 -10.357 1.00 20.00 H +ATOM 2108 HG22 VAL A 144 -2.985 5.163 -9.829 1.00 20.00 H +ATOM 2109 HG23 VAL A 144 -2.351 5.184 -11.510 1.00 20.00 H +ATOM 2110 N ASP A 145 -6.599 7.140 -12.806 1.00 15.11 N +ATOM 2111 CA ASP A 145 -7.801 7.951 -12.978 1.00 19.54 C +ATOM 2112 C ASP A 145 -9.045 7.128 -13.293 1.00 17.73 C +ATOM 2113 O ASP A 145 -10.164 7.592 -13.042 1.00 22.14 O +ATOM 2114 CB ASP A 145 -7.605 8.961 -14.110 1.00 19.13 C +ATOM 2115 CG ASP A 145 -6.560 10.016 -13.798 1.00 24.75 C +ATOM 2116 OD1 ASP A 145 -6.228 10.228 -12.606 1.00 28.45 O +ATOM 2117 OD2 ASP A 145 -6.078 10.641 -14.768 1.00 26.74 O1- +ATOM 2118 H ASP A 145 -5.929 7.095 -13.547 1.00 20.00 H +ATOM 2119 HA ASP A 145 -7.988 8.512 -12.050 1.00 20.00 H +ATOM 2120 HB2 ASP A 145 -7.293 8.417 -15.014 1.00 20.00 H +ATOM 2121 HB3 ASP A 145 -8.564 9.465 -14.299 1.00 20.00 H +ATOM 2122 N THR A 146 -8.878 5.937 -13.862 1.00 16.94 N +ATOM 2123 CA THR A 146 -9.985 5.179 -14.438 1.00 19.54 C +ATOM 2124 C THR A 146 -10.425 3.998 -13.582 1.00 17.96 C +ATOM 2125 O THR A 146 -11.625 3.713 -13.493 1.00 19.57 O +ATOM 2126 CB THR A 146 -9.571 4.677 -15.823 1.00 20.00 C +ATOM 2127 CG2 THR A 146 -10.717 3.956 -16.507 1.00 17.74 C +ATOM 2128 OG1 THR A 146 -9.154 5.800 -16.614 1.00 19.85 O +ATOM 2129 H THR A 146 -7.958 5.546 -13.897 1.00 20.00 H +ATOM 2130 HA THR A 146 -10.848 5.849 -14.564 1.00 20.00 H +ATOM 2131 HB THR A 146 -8.733 3.974 -15.704 1.00 20.00 H +ATOM 2132 HG1 THR A 146 -8.330 6.134 -16.281 1.00 20.00 H +ATOM 2133 HG21 THR A 146 -10.392 3.607 -17.498 1.00 20.00 H +ATOM 2134 HG22 THR A 146 -11.024 3.094 -15.897 1.00 20.00 H +ATOM 2135 HG23 THR A 146 -11.567 4.645 -16.622 1.00 20.00 H +ATOM 2136 N VAL A 147 -9.492 3.306 -12.953 1.00 17.21 N +ATOM 2137 CA VAL A 147 -9.804 2.093 -12.213 1.00 16.86 C +ATOM 2138 C VAL A 147 -10.167 2.466 -10.787 1.00 20.76 C +ATOM 2139 O VAL A 147 -9.449 3.234 -10.138 1.00 20.91 O +ATOM 2140 CB VAL A 147 -8.624 1.116 -12.239 1.00 16.35 C +ATOM 2141 CG1 VAL A 147 -8.997 -0.171 -11.503 1.00 16.83 C +ATOM 2142 CG2 VAL A 147 -8.216 0.832 -13.686 1.00 15.16 C +ATOM 2143 H VAL A 147 -8.545 3.625 -12.986 1.00 20.00 H +ATOM 2144 HA VAL A 147 -10.671 1.599 -12.675 1.00 20.00 H +ATOM 2145 HB VAL A 147 -7.773 1.582 -11.720 1.00 20.00 H +ATOM 2146 HG11 VAL A 147 -8.146 -0.867 -11.526 1.00 20.00 H +ATOM 2147 HG12 VAL A 147 -9.250 0.064 -10.459 1.00 20.00 H +ATOM 2148 HG13 VAL A 147 -9.864 -0.636 -11.995 1.00 20.00 H +ATOM 2149 HG21 VAL A 147 -7.369 0.130 -13.698 1.00 20.00 H +ATOM 2150 HG22 VAL A 147 -9.066 0.390 -14.226 1.00 20.00 H +ATOM 2151 HG23 VAL A 147 -7.920 1.772 -14.175 1.00 20.00 H +ATOM 2152 N ARG A 148 -11.284 1.922 -10.302 1.00 17.81 N +ATOM 2153 CA ARG A 148 -11.726 2.139 -8.935 1.00 17.10 C +ATOM 2154 C ARG A 148 -11.649 0.893 -8.069 1.00 21.31 C +ATOM 2155 O ARG A 148 -11.769 1.003 -6.844 1.00 25.19 O +ATOM 2156 CB ARG A 148 -13.165 2.670 -8.924 1.00 25.05 C +ATOM 2157 CG ARG A 148 -13.310 4.031 -9.564 1.00 24.04 C +ATOM 2158 CD ARG A 148 -14.755 4.491 -9.541 1.00 30.78 C +ATOM 2159 NE ARG A 148 -15.559 3.759 -10.513 1.00 37.96 N +ATOM 2160 CZ ARG A 148 -15.568 4.027 -11.814 1.00 48.71 C +ATOM 2161 NH1 ARG A 148 -14.818 5.013 -12.290 1.00 55.36 N1+ +ATOM 2162 NH2 ARG A 148 -16.322 3.312 -12.640 1.00 47.78 N +ATOM 2163 H ARG A 148 -11.838 1.344 -10.901 1.00 20.00 H +ATOM 2164 HA ARG A 148 -11.085 2.906 -8.477 1.00 20.00 H +ATOM 2165 HB2 ARG A 148 -13.803 1.959 -9.470 1.00 20.00 H +ATOM 2166 HB3 ARG A 148 -13.503 2.739 -7.879 1.00 20.00 H +ATOM 2167 HG2 ARG A 148 -12.693 4.756 -9.012 1.00 20.00 H +ATOM 2168 HG3 ARG A 148 -12.966 3.976 -10.608 1.00 20.00 H +ATOM 2169 HD2 ARG A 148 -15.168 4.324 -8.535 1.00 20.00 H +ATOM 2170 HD3 ARG A 148 -14.793 5.564 -9.780 1.00 20.00 H +ATOM 2171 HE ARG A 148 -16.136 3.013 -10.181 1.00 20.00 H +ATOM 2172 HH11 ARG A 148 -14.822 5.216 -13.269 1.00 20.00 H +ATOM 2173 HH12 ARG A 148 -14.249 5.553 -11.670 1.00 20.00 H +ATOM 2174 HH21 ARG A 148 -16.324 3.517 -13.619 1.00 20.00 H +ATOM 2175 HH22 ARG A 148 -16.888 2.569 -12.283 1.00 20.00 H +ATOM 2176 N THR A 149 -11.465 -0.279 -8.668 1.00 19.30 N +ATOM 2177 CA THR A 149 -11.234 -1.493 -7.910 1.00 20.44 C +ATOM 2178 C THR A 149 -9.747 -1.591 -7.572 1.00 17.52 C +ATOM 2179 O THR A 149 -8.938 -0.744 -7.965 1.00 21.15 O +ATOM 2180 CB THR A 149 -11.743 -2.693 -8.702 1.00 17.93 C +ATOM 2181 CG2 THR A 149 -13.258 -2.605 -8.858 1.00 20.00 C +ATOM 2182 OG1 THR A 149 -11.151 -2.692 -10.005 1.00 19.61 O +ATOM 2183 H THR A 149 -11.486 -0.325 -9.667 1.00 20.00 H +ATOM 2184 HA THR A 149 -11.797 -1.441 -6.966 1.00 20.00 H +ATOM 2185 HB THR A 149 -11.488 -3.617 -8.163 1.00 20.00 H +ATOM 2186 HG1 THR A 149 -11.607 -3.312 -10.561 1.00 20.00 H +ATOM 2187 HG21 THR A 149 -13.619 -3.473 -9.430 1.00 20.00 H +ATOM 2188 HG22 THR A 149 -13.729 -2.599 -7.864 1.00 20.00 H +ATOM 2189 HG23 THR A 149 -13.518 -1.680 -9.393 1.00 20.00 H +ATOM 2190 N ASN A 150 -9.372 -2.630 -6.839 1.00 17.97 N +ATOM 2191 CA ASN A 150 -8.018 -2.737 -6.307 1.00 19.77 C +ATOM 2192 C ASN A 150 -7.112 -3.367 -7.351 1.00 20.18 C +ATOM 2193 O ASN A 150 -7.327 -4.518 -7.751 1.00 20.93 O +ATOM 2194 CB ASN A 150 -8.017 -3.546 -5.015 1.00 21.11 C +ATOM 2195 CG ASN A 150 -8.733 -2.822 -3.902 1.00 28.65 C +ATOM 2196 ND2 ASN A 150 -9.463 -3.564 -3.080 1.00 33.43 N +ATOM 2197 OD1 ASN A 150 -8.645 -1.594 -3.797 1.00 26.93 O +ATOM 2198 H ASN A 150 -10.032 -3.356 -6.647 1.00 20.00 H +ATOM 2199 HA ASN A 150 -7.639 -1.729 -6.083 1.00 20.00 H +ATOM 2200 HB2 ASN A 150 -8.520 -4.507 -5.196 1.00 20.00 H +ATOM 2201 HB3 ASN A 150 -6.976 -3.729 -4.710 1.00 20.00 H +ATOM 2202 HD21 ASN A 150 -9.973 -3.132 -2.336 1.00 20.00 H +ATOM 2203 HD22 ASN A 150 -9.504 -4.555 -3.204 1.00 20.00 H +ATOM 2204 N VAL A 151 -6.113 -2.615 -7.807 1.00 16.88 N +ATOM 2205 CA VAL A 151 -5.225 -3.092 -8.857 1.00 14.98 C +ATOM 2206 C VAL A 151 -3.800 -3.120 -8.325 1.00 16.41 C +ATOM 2207 O VAL A 151 -3.315 -2.130 -7.763 1.00 17.94 O +ATOM 2208 CB VAL A 151 -5.333 -2.258 -10.151 1.00 17.98 C +ATOM 2209 CG1 VAL A 151 -5.153 -0.795 -9.882 1.00 21.02 C +ATOM 2210 CG2 VAL A 151 -4.327 -2.750 -11.190 1.00 17.73 C +ATOM 2211 H VAL A 151 -5.970 -1.704 -7.420 1.00 20.00 H +ATOM 2212 HA VAL A 151 -5.507 -4.125 -9.108 1.00 20.00 H +ATOM 2213 HB VAL A 151 -6.342 -2.410 -10.562 1.00 20.00 H +ATOM 2214 HG11 VAL A 151 -5.236 -0.235 -10.825 1.00 20.00 H +ATOM 2215 HG12 VAL A 151 -5.930 -0.453 -9.183 1.00 20.00 H +ATOM 2216 HG13 VAL A 151 -4.160 -0.623 -9.440 1.00 20.00 H +ATOM 2217 HG21 VAL A 151 -4.418 -2.145 -12.104 1.00 20.00 H +ATOM 2218 HG22 VAL A 151 -3.308 -2.655 -10.787 1.00 20.00 H +ATOM 2219 HG23 VAL A 151 -4.531 -3.805 -11.427 1.00 20.00 H +ATOM 2220 N TYR A 152 -3.164 -4.272 -8.466 1.00 14.71 N +ATOM 2221 CA TYR A 152 -1.779 -4.507 -8.081 1.00 12.84 C +ATOM 2222 C TYR A 152 -0.973 -4.601 -9.369 1.00 12.82 C +ATOM 2223 O TYR A 152 -1.079 -5.587 -10.111 1.00 14.64 O +ATOM 2224 CB TYR A 152 -1.671 -5.768 -7.232 1.00 15.24 C +ATOM 2225 CG TYR A 152 -2.311 -5.593 -5.877 1.00 18.58 C +ATOM 2226 CD1 TYR A 152 -3.687 -5.718 -5.706 1.00 18.06 C +ATOM 2227 CD2 TYR A 152 -1.544 -5.251 -4.774 1.00 20.27 C +ATOM 2228 CE1 TYR A 152 -4.275 -5.533 -4.463 1.00 21.14 C +ATOM 2229 CE2 TYR A 152 -2.117 -5.087 -3.530 1.00 21.54 C +ATOM 2230 CZ TYR A 152 -3.478 -5.220 -3.382 1.00 23.59 C +ATOM 2231 OH TYR A 152 -4.034 -5.035 -2.140 1.00 30.40 O +ATOM 2232 H TYR A 152 -3.671 -5.036 -8.866 1.00 20.00 H +ATOM 2233 HA TYR A 152 -1.409 -3.653 -7.494 1.00 20.00 H +ATOM 2234 HB2 TYR A 152 -2.172 -6.594 -7.758 1.00 20.00 H +ATOM 2235 HB3 TYR A 152 -0.608 -6.013 -7.094 1.00 20.00 H +ATOM 2236 HD1 TYR A 152 -4.307 -5.963 -6.555 1.00 20.00 H +ATOM 2237 HD2 TYR A 152 -0.480 -5.111 -4.891 1.00 20.00 H +ATOM 2238 HE1 TYR A 152 -5.344 -5.633 -4.344 1.00 20.00 H +ATOM 2239 HE2 TYR A 152 -1.499 -4.855 -2.675 1.00 20.00 H +ATOM 2240 HH TYR A 152 -4.675 -5.716 -1.975 1.00 20.00 H +ATOM 2241 N LEU A 153 -0.210 -3.548 -9.655 1.00 12.06 N +ATOM 2242 CA LEU A 153 0.547 -3.438 -10.893 1.00 11.77 C +ATOM 2243 C LEU A 153 1.927 -4.043 -10.720 1.00 17.20 C +ATOM 2244 O LEU A 153 2.640 -3.710 -9.768 1.00 14.87 O +ATOM 2245 CB LEU A 153 0.690 -1.980 -11.322 1.00 11.52 C +ATOM 2246 CG LEU A 153 -0.593 -1.276 -11.705 1.00 13.19 C +ATOM 2247 CD1 LEU A 153 -0.339 0.221 -11.838 1.00 15.43 C +ATOM 2248 CD2 LEU A 153 -1.111 -1.865 -13.010 1.00 15.23 C +ATOM 2249 H LEU A 153 -0.155 -2.802 -8.992 1.00 20.00 H +ATOM 2250 HA LEU A 153 0.023 -3.985 -11.691 1.00 20.00 H +ATOM 2251 HB2 LEU A 153 1.142 -1.426 -10.487 1.00 20.00 H +ATOM 2252 HB3 LEU A 153 1.364 -1.949 -12.191 1.00 20.00 H +ATOM 2253 HG LEU A 153 -1.342 -1.442 -10.917 1.00 20.00 H +ATOM 2254 HD11 LEU A 153 -1.274 0.729 -12.116 1.00 20.00 H +ATOM 2255 HD12 LEU A 153 0.022 0.618 -10.878 1.00 20.00 H +ATOM 2256 HD13 LEU A 153 0.419 0.397 -12.616 1.00 20.00 H +ATOM 2257 HD21 LEU A 153 -2.045 -1.359 -13.296 1.00 20.00 H +ATOM 2258 HD22 LEU A 153 -0.359 -1.722 -13.800 1.00 20.00 H +ATOM 2259 HD23 LEU A 153 -1.303 -2.940 -12.876 1.00 20.00 H +ATOM 2260 N ALA A 154 2.301 -4.915 -11.652 1.00 12.83 N +ATOM 2261 CA ALA A 154 3.632 -5.513 -11.687 1.00 12.66 C +ATOM 2262 C ALA A 154 4.382 -4.958 -12.884 1.00 14.15 C +ATOM 2263 O ALA A 154 3.938 -5.128 -14.028 1.00 15.37 O +ATOM 2264 CB ALA A 154 3.560 -7.036 -11.771 1.00 13.00 C +ATOM 2265 H ALA A 154 1.642 -5.172 -12.359 1.00 20.00 H +ATOM 2266 HA ALA A 154 4.179 -5.240 -10.773 1.00 20.00 H +ATOM 2267 HB1 ALA A 154 4.578 -7.451 -11.795 1.00 20.00 H +ATOM 2268 HB2 ALA A 154 3.026 -7.427 -10.892 1.00 20.00 H +ATOM 2269 HB3 ALA A 154 3.023 -7.328 -12.686 1.00 20.00 H +ATOM 2270 N VAL A 155 5.520 -4.316 -12.626 1.00 13.27 N +ATOM 2271 CA VAL A 155 6.367 -3.741 -13.667 1.00 12.93 C +ATOM 2272 C VAL A 155 7.730 -4.409 -13.583 1.00 15.39 C +ATOM 2273 O VAL A 155 8.426 -4.284 -12.571 1.00 16.54 O +ATOM 2274 CB VAL A 155 6.487 -2.218 -13.528 1.00 16.64 C +ATOM 2275 CG1 VAL A 155 7.329 -1.652 -14.672 1.00 19.42 C +ATOM 2276 CG2 VAL A 155 5.094 -1.596 -13.531 1.00 20.00 C +ATOM 2277 H VAL A 155 5.808 -4.223 -11.673 1.00 20.00 H +ATOM 2278 HA VAL A 155 5.931 -3.964 -14.652 1.00 20.00 H +ATOM 2279 HB VAL A 155 6.980 -1.986 -12.573 1.00 20.00 H +ATOM 2280 HG11 VAL A 155 7.409 -0.560 -14.564 1.00 20.00 H +ATOM 2281 HG12 VAL A 155 8.334 -2.098 -14.643 1.00 20.00 H +ATOM 2282 HG13 VAL A 155 6.850 -1.891 -15.633 1.00 20.00 H +ATOM 2283 HG21 VAL A 155 5.179 -0.504 -13.431 1.00 20.00 H +ATOM 2284 HG22 VAL A 155 4.586 -1.839 -14.476 1.00 20.00 H +ATOM 2285 HG23 VAL A 155 4.512 -1.997 -12.688 1.00 20.00 H +ATOM 2286 N PHE A 156 8.111 -5.128 -14.636 1.00 13.78 N +ATOM 2287 CA PHE A 156 9.317 -5.947 -14.544 1.00 16.42 C +ATOM 2288 C PHE A 156 10.599 -5.118 -14.653 1.00 15.11 C +ATOM 2289 O PHE A 156 11.581 -5.396 -13.955 1.00 17.28 O +ATOM 2290 CB PHE A 156 9.290 -7.029 -15.625 1.00 18.46 C +ATOM 2291 CG PHE A 156 10.299 -8.138 -15.424 1.00 32.52 C +ATOM 2292 CD1 PHE A 156 10.924 -8.332 -14.198 1.00 32.02 C +ATOM 2293 CD2 PHE A 156 10.613 -8.990 -16.468 1.00 38.82 C +ATOM 2294 CE1 PHE A 156 11.849 -9.349 -14.023 1.00 40.53 C +ATOM 2295 CE2 PHE A 156 11.534 -10.011 -16.300 1.00 34.00 C +ATOM 2296 CZ PHE A 156 12.155 -10.189 -15.074 1.00 34.78 C +ATOM 2297 H PHE A 156 7.577 -5.108 -15.481 1.00 20.00 H +ATOM 2298 HA PHE A 156 9.326 -6.450 -13.566 1.00 20.00 H +ATOM 2299 HB2 PHE A 156 8.285 -7.476 -15.639 1.00 20.00 H +ATOM 2300 HB3 PHE A 156 9.492 -6.551 -16.595 1.00 20.00 H +ATOM 2301 HD1 PHE A 156 10.685 -7.681 -13.370 1.00 20.00 H +ATOM 2302 HD2 PHE A 156 10.134 -8.857 -17.427 1.00 20.00 H +ATOM 2303 HE1 PHE A 156 12.330 -9.484 -13.065 1.00 20.00 H +ATOM 2304 HE2 PHE A 156 11.768 -10.668 -17.124 1.00 20.00 H +ATOM 2305 HZ PHE A 156 12.876 -10.982 -14.942 1.00 20.00 H +ATOM 2306 N ASP A 157 10.612 -4.107 -15.518 1.00 15.48 N +ATOM 2307 CA ASP A 157 11.819 -3.330 -15.811 1.00 15.36 C +ATOM 2308 C ASP A 157 12.067 -2.335 -14.675 1.00 16.98 C +ATOM 2309 O ASP A 157 11.279 -1.404 -14.481 1.00 17.35 O +ATOM 2310 CB ASP A 157 11.630 -2.627 -17.156 1.00 17.43 C +ATOM 2311 CG ASP A 157 12.850 -1.834 -17.615 1.00 26.24 C +ATOM 2312 OD1 ASP A 157 13.685 -1.409 -16.790 1.00 24.67 O +ATOM 2313 OD2 ASP A 157 12.953 -1.604 -18.843 1.00 29.68 O1- +ATOM 2314 H ASP A 157 9.762 -3.868 -15.988 1.00 20.00 H +ATOM 2315 HA ASP A 157 12.684 -4.006 -15.884 1.00 20.00 H +ATOM 2316 HB2 ASP A 157 11.406 -3.389 -17.917 1.00 20.00 H +ATOM 2317 HB3 ASP A 157 10.780 -1.935 -17.069 1.00 20.00 H +ATOM 2318 N LYS A 158 13.167 -2.527 -13.933 1.00 15.55 N +ATOM 2319 CA LYS A 158 13.455 -1.665 -12.780 1.00 16.64 C +ATOM 2320 C LYS A 158 13.631 -0.208 -13.193 1.00 18.16 C +ATOM 2321 O LYS A 158 13.250 0.706 -12.450 1.00 18.98 O +ATOM 2322 CB LYS A 158 14.706 -2.172 -12.050 1.00 16.99 C +ATOM 2323 CG LYS A 158 15.242 -1.223 -10.981 1.00 25.68 C +ATOM 2324 CD LYS A 158 14.319 -1.159 -9.784 1.00 30.15 C +ATOM 2325 CE LYS A 158 14.936 -0.343 -8.641 1.00 33.30 C +ATOM 2326 NZ LYS A 158 16.409 -0.510 -8.592 1.00 35.23 N1+ +ATOM 2327 H LYS A 158 13.799 -3.266 -14.168 1.00 20.00 H +ATOM 2328 HA LYS A 158 12.609 -1.720 -12.079 1.00 20.00 H +ATOM 2329 HB2 LYS A 158 14.458 -3.129 -11.567 1.00 20.00 H +ATOM 2330 HB3 LYS A 158 15.498 -2.332 -12.796 1.00 20.00 H +ATOM 2331 HG2 LYS A 158 16.230 -1.577 -10.652 1.00 20.00 H +ATOM 2332 HG3 LYS A 158 15.338 -0.216 -11.413 1.00 20.00 H +ATOM 2333 HD2 LYS A 158 13.372 -0.689 -10.088 1.00 20.00 H +ATOM 2334 HD3 LYS A 158 14.124 -2.181 -9.428 1.00 20.00 H +ATOM 2335 HE2 LYS A 158 14.701 0.721 -8.793 1.00 20.00 H +ATOM 2336 HE3 LYS A 158 14.505 -0.681 -7.687 1.00 20.00 H +ATOM 2337 HZ1 LYS A 158 16.754 -0.178 -7.714 1.00 20.00 H +ATOM 2338 HZ2 LYS A 158 16.638 -1.478 -8.695 1.00 20.00 H +ATOM 2339 HZ3 LYS A 158 16.829 0.013 -9.334 1.00 20.00 H +ATOM 2340 N ASN A 159 14.237 0.038 -14.358 1.00 19.66 N +ATOM 2341 CA ASN A 159 14.410 1.412 -14.821 1.00 18.19 C +ATOM 2342 C ASN A 159 13.061 2.088 -15.018 1.00 18.94 C +ATOM 2343 O ASN A 159 12.869 3.245 -14.625 1.00 22.67 O +ATOM 2344 CB ASN A 159 15.202 1.438 -16.129 1.00 21.13 C +ATOM 2345 CG ASN A 159 16.599 0.885 -15.982 1.00 22.14 C +ATOM 2346 ND2 ASN A 159 16.864 -0.234 -16.647 1.00 22.30 N +ATOM 2347 OD1 ASN A 159 17.434 1.462 -15.295 1.00 22.06 O +ATOM 2348 H ASN A 159 14.573 -0.721 -14.915 1.00 20.00 H +ATOM 2349 HA ASN A 159 14.974 1.979 -14.066 1.00 20.00 H +ATOM 2350 HB2 ASN A 159 14.664 0.837 -16.877 1.00 20.00 H +ATOM 2351 HB3 ASN A 159 15.272 2.479 -16.476 1.00 20.00 H +ATOM 2352 HD21 ASN A 159 17.777 -0.640 -16.599 1.00 20.00 H +ATOM 2353 HD22 ASN A 159 16.151 -0.670 -17.196 1.00 20.00 H +ATOM 2354 N LEU A 160 12.119 1.379 -15.637 1.00 18.65 N +ATOM 2355 CA LEU A 160 10.782 1.927 -15.819 1.00 18.22 C +ATOM 2356 C LEU A 160 10.075 2.097 -14.484 1.00 16.75 C +ATOM 2357 O LEU A 160 9.465 3.142 -14.228 1.00 18.20 O +ATOM 2358 CB LEU A 160 9.981 1.023 -16.748 1.00 16.27 C +ATOM 2359 CG LEU A 160 8.539 1.446 -17.014 1.00 22.35 C +ATOM 2360 CD1 LEU A 160 8.470 2.915 -17.425 1.00 25.94 C +ATOM 2361 CD2 LEU A 160 7.944 0.553 -18.090 1.00 22.72 C +ATOM 2362 H LEU A 160 12.331 0.464 -15.979 1.00 20.00 H +ATOM 2363 HA LEU A 160 10.863 2.917 -16.292 1.00 20.00 H +ATOM 2364 HB2 LEU A 160 10.504 0.985 -17.715 1.00 20.00 H +ATOM 2365 HB3 LEU A 160 9.960 0.017 -16.303 1.00 20.00 H +ATOM 2366 HG LEU A 160 7.960 1.314 -16.088 1.00 20.00 H +ATOM 2367 HD11 LEU A 160 7.423 3.195 -17.611 1.00 20.00 H +ATOM 2368 HD12 LEU A 160 8.879 3.541 -16.618 1.00 20.00 H +ATOM 2369 HD13 LEU A 160 9.058 3.067 -18.342 1.00 20.00 H +ATOM 2370 HD21 LEU A 160 6.904 0.855 -18.284 1.00 20.00 H +ATOM 2371 HD22 LEU A 160 8.533 0.650 -19.014 1.00 20.00 H +ATOM 2372 HD23 LEU A 160 7.964 -0.493 -17.751 1.00 20.00 H +ATOM 2373 N TYR A 161 10.154 1.085 -13.617 1.00 17.14 N +ATOM 2374 CA TYR A 161 9.546 1.175 -12.289 1.00 17.30 C +ATOM 2375 C TYR A 161 10.008 2.422 -11.540 1.00 19.35 C +ATOM 2376 O TYR A 161 9.189 3.184 -11.008 1.00 19.43 O +ATOM 2377 CB TYR A 161 9.868 -0.084 -11.475 1.00 17.34 C +ATOM 2378 CG TYR A 161 9.359 -0.017 -10.051 1.00 17.94 C +ATOM 2379 CD1 TYR A 161 10.158 0.479 -9.027 1.00 17.39 C +ATOM 2380 CD2 TYR A 161 8.070 -0.423 -9.736 1.00 19.42 C +ATOM 2381 CE1 TYR A 161 9.689 0.555 -7.722 1.00 21.81 C +ATOM 2382 CE2 TYR A 161 7.592 -0.351 -8.435 1.00 19.72 C +ATOM 2383 CZ TYR A 161 8.402 0.134 -7.438 1.00 21.95 C +ATOM 2384 OH TYR A 161 7.924 0.207 -6.152 1.00 23.74 O +ATOM 2385 H TYR A 161 10.638 0.250 -13.880 1.00 20.00 H +ATOM 2386 HA TYR A 161 8.453 1.233 -12.403 1.00 20.00 H +ATOM 2387 HB2 TYR A 161 9.406 -0.950 -11.972 1.00 20.00 H +ATOM 2388 HB3 TYR A 161 10.960 -0.215 -11.451 1.00 20.00 H +ATOM 2389 HD1 TYR A 161 11.161 0.811 -9.250 1.00 20.00 H +ATOM 2390 HD2 TYR A 161 7.427 -0.802 -10.517 1.00 20.00 H +ATOM 2391 HE1 TYR A 161 10.323 0.939 -6.936 1.00 20.00 H +ATOM 2392 HE2 TYR A 161 6.587 -0.675 -8.208 1.00 20.00 H +ATOM 2393 HH TYR A 161 8.190 1.031 -5.761 1.00 20.00 H +ATOM 2394 N ASP A 162 11.324 2.639 -11.479 1.00 17.22 N +ATOM 2395 CA ASP A 162 11.848 3.793 -10.757 1.00 16.94 C +ATOM 2396 C ASP A 162 11.342 5.096 -11.355 1.00 21.24 C +ATOM 2397 O ASP A 162 11.051 6.049 -10.621 1.00 22.55 O +ATOM 2398 CB ASP A 162 13.377 3.773 -10.763 1.00 17.94 C +ATOM 2399 CG ASP A 162 13.953 2.727 -9.839 1.00 31.18 C +ATOM 2400 OD1 ASP A 162 13.220 2.228 -8.953 1.00 26.75 O +ATOM 2401 OD2 ASP A 162 15.156 2.427 -9.994 1.00 31.76 O1- +ATOM 2402 H ASP A 162 11.954 2.007 -11.931 1.00 20.00 H +ATOM 2403 HA ASP A 162 11.511 3.743 -9.711 1.00 20.00 H +ATOM 2404 HB2 ASP A 162 13.722 3.565 -11.787 1.00 20.00 H +ATOM 2405 HB3 ASP A 162 13.742 4.761 -10.446 1.00 20.00 H +ATOM 2406 N LYS A 163 11.228 5.158 -12.687 1.00 20.24 N +ATOM 2407 CA LYS A 163 10.747 6.377 -13.332 1.00 21.68 C +ATOM 2408 C LYS A 163 9.269 6.602 -13.053 1.00 20.64 C +ATOM 2409 O LYS A 163 8.837 7.742 -12.846 1.00 22.04 O +ATOM 2410 CB LYS A 163 11.006 6.316 -14.835 1.00 25.35 C +ATOM 2411 CG LYS A 163 12.382 6.798 -15.252 1.00 35.87 C +ATOM 2412 CD LYS A 163 12.608 6.559 -16.737 1.00 47.39 C +ATOM 2413 CE LYS A 163 11.465 7.123 -17.565 1.00 54.06 C +ATOM 2414 NZ LYS A 163 11.214 6.289 -18.777 1.00 60.55 N1+ +ATOM 2415 H LYS A 163 11.474 4.365 -13.244 1.00 20.00 H +ATOM 2416 HA LYS A 163 11.304 7.235 -12.927 1.00 20.00 H +ATOM 2417 HB2 LYS A 163 10.893 5.272 -15.162 1.00 20.00 H +ATOM 2418 HB3 LYS A 163 10.255 6.941 -15.340 1.00 20.00 H +ATOM 2419 HG2 LYS A 163 12.466 7.875 -15.043 1.00 20.00 H +ATOM 2420 HG3 LYS A 163 13.145 6.252 -14.678 1.00 20.00 H +ATOM 2421 HD2 LYS A 163 13.546 7.047 -17.040 1.00 20.00 H +ATOM 2422 HD3 LYS A 163 12.683 5.477 -16.919 1.00 20.00 H +ATOM 2423 HE2 LYS A 163 10.553 7.146 -16.950 1.00 20.00 H +ATOM 2424 HE3 LYS A 163 11.720 8.146 -17.880 1.00 20.00 H +ATOM 2425 HZ1 LYS A 163 10.545 6.745 -19.364 1.00 20.00 H +ATOM 2426 HZ2 LYS A 163 12.069 6.166 -19.280 1.00 20.00 H +ATOM 2427 HZ3 LYS A 163 10.860 5.396 -18.499 1.00 20.00 H +ATOM 2428 N LEU A 164 8.483 5.525 -13.040 1.00 17.36 N +ATOM 2429 CA LEU A 164 7.060 5.628 -12.723 1.00 15.86 C +ATOM 2430 C LEU A 164 6.848 6.137 -11.307 1.00 21.70 C +ATOM 2431 O LEU A 164 6.031 7.035 -11.075 1.00 20.98 O +ATOM 2432 CB LEU A 164 6.387 4.264 -12.884 1.00 15.21 C +ATOM 2433 CG LEU A 164 6.219 3.750 -14.299 1.00 16.45 C +ATOM 2434 CD1 LEU A 164 5.901 2.277 -14.234 1.00 16.33 C +ATOM 2435 CD2 LEU A 164 5.100 4.529 -15.033 1.00 18.94 C +ATOM 2436 H LEU A 164 8.875 4.629 -13.251 1.00 20.00 H +ATOM 2437 HA LEU A 164 6.584 6.333 -13.421 1.00 20.00 H +ATOM 2438 HB2 LEU A 164 6.990 3.528 -12.332 1.00 20.00 H +ATOM 2439 HB3 LEU A 164 5.386 4.331 -12.433 1.00 20.00 H +ATOM 2440 HG LEU A 164 7.162 3.891 -14.847 1.00 20.00 H +ATOM 2441 HD11 LEU A 164 5.775 1.883 -15.253 1.00 20.00 H +ATOM 2442 HD12 LEU A 164 6.725 1.746 -13.735 1.00 20.00 H +ATOM 2443 HD13 LEU A 164 4.971 2.127 -13.666 1.00 20.00 H +ATOM 2444 HD21 LEU A 164 4.994 4.141 -16.057 1.00 20.00 H +ATOM 2445 HD22 LEU A 164 4.150 4.402 -14.493 1.00 20.00 H +ATOM 2446 HD23 LEU A 164 5.361 5.597 -15.070 1.00 20.00 H +ATOM 2447 N VAL A 165 7.548 5.540 -10.341 1.00 19.51 N +ATOM 2448 CA VAL A 165 7.392 5.936 -8.947 1.00 21.77 C +ATOM 2449 C VAL A 165 7.868 7.368 -8.740 1.00 25.99 C +ATOM 2450 O VAL A 165 7.243 8.141 -8.007 1.00 27.49 O +ATOM 2451 CB VAL A 165 8.138 4.938 -8.037 1.00 23.81 C +ATOM 2452 CG1 VAL A 165 8.180 5.430 -6.600 1.00 28.22 C +ATOM 2453 CG2 VAL A 165 7.473 3.568 -8.125 1.00 26.18 C +ATOM 2454 H VAL A 165 8.189 4.810 -10.577 1.00 20.00 H +ATOM 2455 HA VAL A 165 6.325 5.893 -8.685 1.00 20.00 H +ATOM 2456 HB VAL A 165 9.171 4.846 -8.404 1.00 20.00 H +ATOM 2457 HG11 VAL A 165 8.717 4.699 -5.977 1.00 20.00 H +ATOM 2458 HG12 VAL A 165 8.700 6.398 -6.559 1.00 20.00 H +ATOM 2459 HG13 VAL A 165 7.153 5.549 -6.223 1.00 20.00 H +ATOM 2460 HG21 VAL A 165 8.007 2.858 -7.476 1.00 20.00 H +ATOM 2461 HG22 VAL A 165 6.426 3.647 -7.799 1.00 20.00 H +ATOM 2462 HG23 VAL A 165 7.507 3.210 -9.165 1.00 20.00 H +ATOM 2463 N SER A 166 8.968 7.751 -9.394 1.00 24.41 N +ATOM 2464 CA SER A 166 9.512 9.092 -9.203 1.00 26.83 C +ATOM 2465 C SER A 166 8.548 10.152 -9.715 1.00 31.06 C +ATOM 2466 O SER A 166 8.234 11.114 -9.006 1.00 34.13 O +ATOM 2467 CB SER A 166 10.863 9.221 -9.904 1.00 33.01 C +ATOM 2468 OG SER A 166 11.827 8.377 -9.305 1.00 40.79 O +ATOM 2469 H SER A 166 9.422 7.115 -10.018 1.00 20.00 H +ATOM 2470 HA SER A 166 9.669 9.263 -8.128 1.00 20.00 H +ATOM 2471 HB2 SER A 166 10.748 8.942 -10.962 1.00 20.00 H +ATOM 2472 HB3 SER A 166 11.206 10.264 -9.836 1.00 20.00 H +ATOM 2473 HG SER A 166 11.725 7.493 -9.638 1.00 20.00 H +ATOM 2474 N SER A 167 8.062 9.992 -10.947 1.00 32.12 N +ATOM 2475 CA SER A 167 7.190 10.997 -11.542 1.00 38.68 C +ATOM 2476 C SER A 167 5.769 10.943 -10.998 1.00 38.44 C +ATOM 2477 O SER A 167 5.011 11.900 -11.194 1.00 36.91 O +ATOM 2478 CB SER A 167 7.172 10.851 -13.067 1.00 40.09 C +ATOM 2479 OG SER A 167 6.601 9.619 -13.457 1.00 43.37 O +ATOM 2480 H SER A 167 8.299 9.172 -11.469 1.00 20.00 H +ATOM 2481 HA SER A 167 7.598 11.992 -11.310 1.00 20.00 H +ATOM 2482 HB2 SER A 167 6.582 11.672 -13.499 1.00 20.00 H +ATOM 2483 HB3 SER A 167 8.204 10.903 -13.444 1.00 20.00 H +ATOM 2484 HG SER A 167 7.264 8.939 -13.430 1.00 20.00 H +ATOM 2485 N PHE A 168 5.389 9.872 -10.312 1.00 31.37 N +ATOM 2486 CA PHE A 168 4.072 9.831 -9.691 1.00 28.37 C +ATOM 2487 C PHE A 168 4.073 10.637 -8.390 1.00 39.03 C +ATOM 2488 O PHE A 168 5.048 10.609 -7.638 1.00 39.38 O +ATOM 2489 CB PHE A 168 3.628 8.389 -9.418 1.00 26.69 C +ATOM 2490 CG PHE A 168 2.171 8.275 -9.104 1.00 27.12 C +ATOM 2491 CD1 PHE A 168 1.238 8.186 -10.127 1.00 27.16 C +ATOM 2492 CD2 PHE A 168 1.723 8.322 -7.791 1.00 26.09 C +ATOM 2493 CE1 PHE A 168 -0.112 8.111 -9.849 1.00 30.27 C +ATOM 2494 CE2 PHE A 168 0.373 8.250 -7.506 1.00 24.62 C +ATOM 2495 CZ PHE A 168 -0.546 8.147 -8.535 1.00 27.82 C +ATOM 2496 H PHE A 168 6.008 9.092 -10.221 1.00 20.00 H +ATOM 2497 HA PHE A 168 3.341 10.288 -10.374 1.00 20.00 H +ATOM 2498 HB2 PHE A 168 3.843 7.782 -10.310 1.00 20.00 H +ATOM 2499 HB3 PHE A 168 4.202 8.002 -8.563 1.00 20.00 H +ATOM 2500 HD1 PHE A 168 1.572 8.175 -11.154 1.00 20.00 H +ATOM 2501 HD2 PHE A 168 2.436 8.416 -6.985 1.00 20.00 H +ATOM 2502 HE1 PHE A 168 -0.827 8.025 -10.654 1.00 20.00 H +ATOM 2503 HE2 PHE A 168 0.035 8.274 -6.480 1.00 20.00 H +ATOM 2504 HZ PHE A 168 -1.602 8.095 -8.313 1.00 20.00 H +TER +END diff --git a/rlmm/resources/lig.mol2 b/rlmm/resources/lig.mol2 new file mode 100644 index 0000000..6df5dab --- /dev/null +++ b/rlmm/resources/lig.mol2 @@ -0,0 +1,113 @@ +# created with PyMOL 2.3.2 +@MOLECULE +UNL +50 53 1 +SMALL +USER_CHARGES +@ATOM +1 C 6.818 -10.030 -19.341 C.2 1 UNL 0.000 +2 C 6.149 -10.022 -18.117 C.2 1 UNL 0.000 +3 C 4.953 -1.877 -19.847 C.2 1 UNL 0.000 +4 C 4.396 -2.751 -20.781 C.2 1 UNL 0.000 +5 C 7.266 -8.832 -19.898 C.2 1 UNL 0.000 +6 C 5.927 -8.817 -17.451 C.2 1 UNL 0.000 +7 C 6.047 -2.300 -19.099 C.2 1 UNL 0.000 +8 C 4.983 -4.017 -20.904 C.2 1 UNL 0.000 +9 C 7.045 -7.627 -19.232 C.2 1 UNL 0.000 +10 C 1.905 -5.851 -24.534 C.2 1 UNL 0.000 +11 C 6.375 -7.619 -18.008 C.2 1 UNL 0.000 +12 C 4.794 -5.189 -21.663 C.2 1 UNL 0.000 +13 C 6.070 -4.310 -20.096 C.2 1 UNL 0.000 +14 C 2.424 -6.872 -23.764 C.2 1 UNL 0.000 +15 C 2.415 -4.594 -24.281 C.2 1 UNL 0.000 +16 C 3.785 -5.419 -22.666 C.2 1 UNL 0.000 +17 C 1.164 -6.959 -26.620 C.2 1 UNL 0.000 +18 C -0.410 -5.414 -25.436 C.3 1 UNL 0.000 +19 C 2.675 -8.474 -27.675 C.3 1 UNL 0.000 +20 C 7.530 -6.337 -19.836 C.3 1 UNL 0.000 +21 N 6.648 -3.511 -19.182 N.2 1 UNL 0.000 +22 N 5.679 -6.146 -21.368 N.2 1 UNL 0.000 +23 N 3.369 -6.691 -22.817 N.2 1 UNL 0.000 +24 N 3.359 -4.341 -23.351 N.2 1 UNL 0.000 +25 N 6.441 -5.583 -20.413 N.2 1 UNL 0.000 +26 N 1.943 -8.188 -23.972 N.pl3 1 UNL 0.000 +27 N 1.924 -3.500 -25.037 N.pl3 1 UNL 0.000 +28 N 0.927 -6.076 -25.506 N.pl3 1 UNL 0.000 +29 O 0.343 -7.195 -27.503 O.co2 1 UNL 0.000 +30 O 2.398 -7.560 -26.607 O.3 1 UNL 0.000 +31 F 6.158 -6.466 -17.360 F 1 UNL 0.000 +32 H 6.991 -10.968 -19.860 H 1 UNL 0.000 +33 H 5.800 -10.955 -17.684 H 1 UNL 0.000 +34 H 4.540 -0.884 -19.708 H 1 UNL 0.000 +35 H 3.543 -2.453 -21.381 H 1 UNL 0.000 +36 H 7.786 -8.847 -20.852 H 1 UNL 0.000 +37 H 5.407 -8.811 -16.497 H 1 UNL 0.000 +38 H 6.491 -1.629 -18.368 H 1 UNL 0.000 +39 H -0.372 -4.454 -25.972 H 1 UNL 0.000 +40 H -1.166 -6.064 -25.901 H 1 UNL 0.000 +41 H -0.676 -5.235 -24.384 H 1 UNL 0.000 +42 H 3.681 -8.884 -27.554 H 1 UNL 0.000 +43 H 2.596 -7.952 -28.632 H 1 UNL 0.000 +44 H 1.947 -9.288 -27.644 H 1 UNL 0.000 +45 H 8.022 -5.708 -19.084 H 1 UNL 0.000 +46 H 8.272 -6.522 -20.621 H 1 UNL 0.000 +47 H 1.212 -8.334 -24.633 H 1 UNL 0.000 +48 H 2.280 -8.922 -23.387 H 1 UNL 0.000 +49 H 1.261 -3.674 -25.760 H 1 UNL 0.000 +50 H 2.323 -2.598 -24.891 H 1 UNL 0.000 +@BOND +1 1 2 ar +2 1 5 ar +3 1 32 1 +4 2 6 ar +5 2 33 1 +6 3 4 ar +7 3 7 ar +8 3 34 1 +9 4 8 ar +10 4 35 1 +11 5 9 ar +12 5 36 1 +13 6 11 ar +14 6 37 1 +15 7 21 ar +16 7 38 1 +17 8 12 ar +18 8 13 ar +19 9 11 ar +20 9 20 1 +21 10 14 ar +22 10 15 ar +23 10 28 1 +24 11 31 1 +25 12 16 1 +26 12 22 ar +27 13 21 ar +28 13 25 ar +29 14 23 ar +30 14 26 1 +31 15 24 ar +32 15 27 1 +33 16 23 ar +34 16 24 ar +35 17 28 1 +36 17 29 2 +37 17 30 1 +38 18 28 1 +39 18 39 1 +40 18 40 1 +41 18 41 1 +42 19 30 1 +43 19 42 1 +44 19 43 1 +45 19 44 1 +46 20 25 1 +47 20 45 1 +48 20 46 1 +49 22 25 ar +50 26 47 1 +51 26 48 1 +52 27 49 1 +53 27 50 1 +@SUBSTRUCTURE +1 UNL 1 GROUP 1 **** UNK diff --git a/rlmm/tests/test_config.yaml b/rlmm/tests/test_config.yaml index 174728c..65db467 100644 --- a/rlmm/tests/test_config.yaml +++ b/rlmm/tests/test_config.yaml @@ -1,9 +1,14 @@ systemloader: - - module : PDBSystemLoader - - pdb_file_name : 'rlmm/resources/input.pdb' + - module : PDBLigandSystemBuilder + - pdb_file_name : 'rlmm/resources/adrp_apo.pdb' + - ligand_file_name : 'rlmm/resources/lig.mol2' + - ligand_smiles : 'CN(c1c(nc(nc1N)c2c3cccnc3n(n2)Cc4ccccc4F)N)C(=O)OC' + actions: - module : EuclidanActionSpace + - ligand_only : True + - minimize : False obsmethods: - module : CoordinatePCA diff --git a/rlmm/tests/test_env.py b/rlmm/tests/test_env.py index dd19abd..5ceb993 100644 --- a/rlmm/tests/test_env.py +++ b/rlmm/tests/test_env.py @@ -18,8 +18,9 @@ def test_PDBLoader_get_mobile(): def test_load_test_system(): config = Config.load_yaml('rlmm/tests/test_config.yaml') env = OpenMMEnv(OpenMMEnv.Config(config.configs)) - assert (isinstance(env.step(0.2, 0.2, 0.2), tuple)) + env.step([0.05, 0.05, 0.05]) + assert (env.openmm_simulation.get_pdb(file_name='rlmm/tests/test_out.pdb')) if __name__ == '__main__': - test_PDBLoader_get_mobile() + test_load_test_system() From 1be15f8c5ac206d5a2e5bad504e02903cdead253 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Fri, 24 Apr 2020 16:28:06 -0500 Subject: [PATCH 002/271] added explict modling depenciees for failing test --- devtools/conda-envs/test_env.yaml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml index 73c5063..5fad9ac 100644 --- a/devtools/conda-envs/test_env.yaml +++ b/devtools/conda-envs/test_env.yaml @@ -12,10 +12,10 @@ dependencies: - htmd-pdb2pqr - openbabel - openeye-toolkits - - openforcefield - - openforcefields + - openforcefield=0.6.0 + - openforcefields=1.1.0 - openmm=7.4.1 - - openmmforcefields + - openmmforcefields=0.7.1 - pcre - pdb2pqr - gym From ac09556e2b570311f218f9753ca9289827bf107d Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 7 May 2020 20:03:15 -0500 Subject: [PATCH 003/271] don't worry yet.... but this is a mess --- rlmm/environment/actions.py | 204 ++ rlmm/environment/molecules.py | 494 +++ rlmm/environment/molecules_utils.py | 128 + rlmm/environment/openmmEnv.py | 40 +- rlmm/environment/openmmWrapper.py | 17 +- rlmm/environment/systemloader.py | 65 +- rlmm/resources/mpro874.pdb | 4647 +++++++++++++++++++++++++++ rlmm/resources/mpro874ligand.mol2 | 63 + rlmm/tests/test_config.yaml | 19 +- rlmm/tests/test_env.py | 78 +- 10 files changed, 5732 insertions(+), 23 deletions(-) create mode 100644 rlmm/environment/molecules.py create mode 100644 rlmm/environment/molecules_utils.py create mode 100644 rlmm/resources/mpro874.pdb create mode 100644 rlmm/resources/mpro874ligand.mol2 diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index 42cd434..c8fe535 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -1,8 +1,212 @@ +import random + from gym import spaces +from rdkit import Chem +from rdkit.Chem import AllChem +from rdkit.Chem import rdFMCS +from rdkit.Chem import rdMolAlign +from rlmm.environment import molecules from rlmm.utils.config import Config +def getMCS(m1, m2): + mcs = rdFMCS.FindMCS([m1, m2], ringMatchesRingOnly=True) + core = Chem.MolFromSmarts(mcs.smartsString) + match = m2.GetSubstructMatches(core)[0] + core_m = Chem.EditableMol(m2) + for idx in range(m2.GetNumAtoms() - 1, -1, -1): + if idx not in match: + core_m.RemoveAtom(idx) + core_m = core_m.GetMol() + try: + Chem.SanitizeMol(core_m) + except ValueError: + pass + + return core, core_m + + +def get_3d(mol, ref): + Chem.SanitizeMol(mol) + mol = Chem.AddHs(mol) + try: + AllChem.ConstrainedEmbed(mol, ref) + s = True + except ValueError: + AllChem.EmbedMolecule(mol, useRandomCoords=True) + s = False + + if mol.GetNumConformers() <= 0: + mol = None + s = False + + return mol, s + + +def test_new(m_new, mol_aligner): + _, coreM = getMCS(m_new, mol_aligner) + m_new, s = get_3d(m_new, coreM) + try: + assert (m_new is not None) + if not s: + match1 = m_new.GetSubstructMatch(coreM) + match2 = mol_aligner.GetSubstructMatch(coreM) + rdMolAlign.AlignMol(m_new, mol_aligner, atomMap=list(zip(match1, match2))) + except RuntimeError: + # print("step {} Error on fallback alignment") + return None + except AssertionError: + # print("step {} error on total confgen") + return None + return m_new + + +def run_check(data): + res, mol_aligner = data + m_new = Chem.MolFromSmiles(res) + m_new = test_new(m_new, mol_aligner) + return m_new, res + +def get_and_align(new_smile, reference_mol): + from openeye import oechem, oeshape, oeomega + import numpy as np + fitfs = oechem.oemolistream() + fitfs.SetFormat(oechem.OEFormat_SMI) + fitfs.openstring(new_smile) + + refmol = oechem.OEMol(reference_mol) + print("Ref. Title:", refmol.GetTitle(), "Num Confs:", refmol.NumConfs()) + + + omegaOpts = oeomega.OEOmegaOptions(oeomega.OEOmegaSampling_ROCS) + omegaOpts.SetStrictAtomTypes(False) +# omegaOpts.SetStrictFrags(False) +# omegaOpts.SetStrictAtomTypes(False) +# omegaOpts.SetFromCT(True) +# omegaOpts.SetMaxConfs(400) + + omega = oeomega.OEOmega(omegaOpts) + + + options = oeshape.OEROCSOptions() + overlayoptions = oeshape.OEOverlayOptions() + overlayoptions.SetOverlapFunc(oeshape.OEOverlapFunc(oeshape.OEAnalyticShapeFunc(), oeshape.OEAnalyticColorFunc())) + options.SetOverlayOptions(overlayoptions) + options.SetNumBestHits(10) +# options.ClearCutoffs() + options.SetConfsPerHit(1) + options.SetMaxHits(10000) + rocs = oeshape.OEROCS(options) + + for fitmol in fitfs.GetOEMols(): + for enantiomer in oeomega.OEFlipper(fitmol.GetActive(), 3, False): + enantiomer = oechem.OEMol(enantiomer) + ret_code = omega.Build(enantiomer) + if ret_code != oeomega.OEOmegaReturnCode_Success: + pass + else: + rocs.AddMolecule(oechem.OEMol(enantiomer)) + + for res in rocs.Overlay(refmol): + outmol = oechem.OEMol(res.GetOverlayConf()) + good_mol = oechem.OEMol(outmol) + # good_mol = mols[np.argmax(scores)] + oechem.OEAddExplicitHydrogens(good_mol) + oechem.OEClearSDData(good_mol) + oeshape.OEDeleteCompressedColorAtoms(good_mol) + oeshape.OEClearCachedSelfColor(good_mol) + oeshape.OEClearCachedSelfShape(good_mol) + oeshape.OERemoveColorAtoms(good_mol) + return good_mol + + return None + + +def filter_smiles(smis): + from openeye import oechem, oemolprop + ims = oechem.oemolistream() + ims.SetFormat(oechem.OEFormat_SMI) + smiles = "\n".join(list(smis)) + ims.openstring(smiles) + + oms = oechem.oemolostream() + oms.SetFormat(oechem.OEFormat_SMI) + oms.openstring() + + filt = oemolprop.OEFilter(oemolprop.OEFilterType_BlockBuster) + + goods =[] + for i,mol in enumerate(ims.GetOEGraphMols()): + if filt(mol): + oechem.OEWriteMolecule(oms, mol) + goods.append(i) + actions = str(oms.GetString().decode("utf-8") ) + actions = actions.split("\n") + + oms.close() + ims.close() + return [smis[i] for i in goods], actions + +class LigandTransformSpace: + class Config(Config): + def __init__(self, configs): + self.ligand_only = configs['ligand_only'] + self.minimize = configs['minimize'] + + def get_obj(self): + return LigandTransformSpace(self) + + def __init__(self, config): + self.config = config + + def setup(self, ligand): + from openeye import oechem + self.start_smiles = Chem.MolFromMol2File(ligand) + print("START CHARGE", Chem.GetFormalCharge(self.start_smiles)) + Chem.SanitizeMol(self.start_smiles) + Chem.AssignStereochemistry(self.start_smiles, cleanIt=True, force=True) + + mol = oechem.OEMol() + ifs = oechem.oemolistream(ligand) + oechem.OEReadMolecule(ifs, mol) + self.mol_aligner = mol + ifs.close() + self.mol = molecules.Molecule({'C', 'O', "N", 'F', 'S'}, self.start_smiles, allow_removal=False, + allow_no_modification=False, + allow_bonds_between_rings=True, + allowed_ring_sizes=[5,6],max_steps = 100) + print("NEWSMILE", self.start_smiles) + self.mol.initialize() + + def get_new_action_set(self): + actions = list(self.mol.get_valid_actions()) + actions, gsmis = filter_smiles(actions) + return actions, gsmis + + def apply_action(self, mol, action): + from openeye import oechem + + res = self.mol.step(action) + print("NEWSMILE", action) + + self.mol_aligner = oechem.OEMol(mol) + + def get_aligned_action(self, actions, gsmis): + from openeye import oechem + + gs = gsmis + action = actions + new_mol = get_and_align(gs, self.mol_aligner) + + + + return new_mol, oechem.OEMol(new_mol), gs, action + + def get_gym_space(self): + return spaces.Discrete(2) + + class EuclidanActionSpace: class Config(Config): def __init__(self, configs): diff --git a/rlmm/environment/molecules.py b/rlmm/environment/molecules.py new file mode 100644 index 0000000..971652b --- /dev/null +++ b/rlmm/environment/molecules.py @@ -0,0 +1,494 @@ +# The following code is from https://github.com/google-research/google-research/tree/master/mol_dqn +# and contains modifications + +# coding=utf-8 +# Copyright 2020 The Google Research Authors. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +# Lint as: python2, python3 +"""Defines the Markov decision process of generating a molecule. + +The problem of molecule generation as a Markov decision process, the +state space, action space, and reward function are defined. +""" + +from __future__ import absolute_import +from __future__ import division +from __future__ import print_function + +import collections +import copy +import itertools + +from rdkit import Chem +from rdkit.Chem import Draw +from six.moves import range +from six.moves import zip + +from rlmm.environment import molecules_utils as molecules + + +class Result( + collections.namedtuple('Result', ['state', 'reward', 'terminated'])): + """A namedtuple defines the result of a step for the molecule class. + + The namedtuple contains the following fields: + state: Chem.RWMol. The molecule reached after taking the action. + reward: Float. The reward get after taking the action. + terminated: Boolean. Whether this episode is terminated. + """ + + +def get_valid_actions(state, atom_types, allow_removal, allow_no_modification, + allowed_ring_sizes, allow_bonds_between_rings): + """Computes the set of valid actions for a given state. + + Args: + state: String SMILES; the current state. If None or the empty string, we + assume an "empty" state with no atoms or bonds. + atom_types: Set of string atom types, e.g. {'C', 'O'}. + allow_removal: Boolean whether to allow actions that remove atoms and bonds. + allow_no_modification: Boolean whether to include a "no-op" action. + allowed_ring_sizes: Set of integer allowed ring sizes; used to remove some + actions that would create rings with disallowed sizes. + allow_bonds_between_rings: Boolean whether to allow actions that add bonds + between atoms that are both in rings. + + Returns: + Set of string SMILES containing the valid actions (technically, the set of + all states that are acceptable from the given state). + + Raises: + ValueError: If state does not represent a valid molecule. + """ + if not state: + # Available actions are adding a node of each type. + return copy.deepcopy(atom_types) + mol = Chem.MolFromSmiles(state) + if mol is None: + raise ValueError('Received invalid state: %s' % state) + atom_valences = { + atom_type: molecules.atom_valences([atom_type])[0] + for atom_type in atom_types + } + atoms_with_free_valence = {} + for i in range(1, max(atom_valences.values())): + # Only atoms that allow us to replace at least one H with a new bond are + # enumerated here. + atoms_with_free_valence[i] = [ + atom.GetIdx() for atom in mol.GetAtoms() if atom.GetNumImplicitHs() >= i + ] + valid_actions = set() + valid_actions.update( + _atom_addition( + mol, + atom_types=atom_types, + atom_valences=atom_valences, + atoms_with_free_valence=atoms_with_free_valence)) + valid_actions.update( + _bond_addition( + mol, + atoms_with_free_valence=atoms_with_free_valence, + allowed_ring_sizes=allowed_ring_sizes, + allow_bonds_between_rings=allow_bonds_between_rings)) + if allow_removal: + valid_actions.update(_bond_removal(mol)) + if allow_no_modification: + valid_actions.add(Chem.MolToSmiles(mol)) + return valid_actions + + +def _atom_addition(state, atom_types, atom_valences, atoms_with_free_valence): + """Computes valid actions that involve adding atoms to the graph. + + Actions: + * Add atom (with a bond connecting it to the existing graph) + + Each added atom is connected to the graph by a bond. There is a separate + action for connecting to (a) each existing atom with (b) each valence-allowed + bond type. Note that the connecting bond is only of type single, double, or + triple (no aromatic bonds are added). + + For example, if an existing carbon atom has two empty valence positions and + the available atom types are {'C', 'O'}, this section will produce new states + where the existing carbon is connected to (1) another carbon by a double bond, + (2) another carbon by a single bond, (3) an oxygen by a double bond, and + (4) an oxygen by a single bond. + + Args: + state: RDKit Mol. + atom_types: Set of string atom types. + atom_valences: Dict mapping string atom types to integer valences. + atoms_with_free_valence: Dict mapping integer minimum available valence + values to lists of integer atom indices. For instance, all atom indices in + atoms_with_free_valence[2] have at least two available valence positions. + + Returns: + Set of string SMILES; the available actions. + """ + bond_order = { + 1: Chem.BondType.SINGLE, + 2: Chem.BondType.DOUBLE, + 3: Chem.BondType.TRIPLE, + } + atom_addition = set() + for i in bond_order: + for atom in atoms_with_free_valence[i]: + for element in atom_types: + if atom_valences[element] >= i: + new_state = Chem.RWMol(state) + idx = new_state.AddAtom(Chem.Atom(element)) + new_state.AddBond(atom, idx, bond_order[i]) + sanitization_result = Chem.SanitizeMol(new_state, catchErrors=True) + # When sanitization fails + if sanitization_result: + continue + atom_addition.add(Chem.MolToSmiles(new_state)) + return atom_addition + + +def _bond_addition(state, atoms_with_free_valence, allowed_ring_sizes, + allow_bonds_between_rings): + """Computes valid actions that involve adding bonds to the graph. + + Actions (where allowed): + * None->{single,double,triple} + * single->{double,triple} + * double->{triple} + + Note that aromatic bonds are not modified. + + Args: + state: RDKit Mol. + atoms_with_free_valence: Dict mapping integer minimum available valence + values to lists of integer atom indices. For instance, all atom indices in + atoms_with_free_valence[2] have at least two available valence positions. + allowed_ring_sizes: Set of integer allowed ring sizes; used to remove some + actions that would create rings with disallowed sizes. + allow_bonds_between_rings: Boolean whether to allow actions that add bonds + between atoms that are both in rings. + + Returns: + Set of string SMILES; the available actions. + """ + bond_orders = [ + None, + Chem.BondType.SINGLE, + Chem.BondType.DOUBLE, + Chem.BondType.TRIPLE, + ] + bond_addition = set() + for valence, atoms in atoms_with_free_valence.items(): + for atom1, atom2 in itertools.combinations(atoms, 2): + # Get the bond from a copy of the molecule so that SetBondType() doesn't + # modify the original state. + bond = Chem.Mol(state).GetBondBetweenAtoms(atom1, atom2) + new_state = Chem.RWMol(state) + # Kekulize the new state to avoid sanitization errors; note that bonds + # that are aromatic in the original state are not modified (this is + # enforced by getting the bond from the original state with + # GetBondBetweenAtoms()). + Chem.Kekulize(new_state, clearAromaticFlags=True) + if bond is not None: + if bond.GetBondType() not in bond_orders: + continue # Skip aromatic bonds. + idx = bond.GetIdx() + # Compute the new bond order as an offset from the current bond order. + bond_order = bond_orders.index(bond.GetBondType()) + bond_order += valence + if bond_order < len(bond_orders): + idx = bond.GetIdx() + bond.SetBondType(bond_orders[bond_order]) + new_state.ReplaceBond(idx, bond) + else: + continue + # If do not allow new bonds between atoms already in rings. + elif (not allow_bonds_between_rings and + (state.GetAtomWithIdx(atom1).IsInRing() and + state.GetAtomWithIdx(atom2).IsInRing())): + continue + # If the distance between the current two atoms is not in the + # allowed ring sizes + elif (allowed_ring_sizes is not None and + len(Chem.rdmolops.GetShortestPath( + state, atom1, atom2)) not in allowed_ring_sizes): + continue + else: + new_state.AddBond(atom1, atom2, bond_orders[valence]) + sanitization_result = Chem.SanitizeMol(new_state, catchErrors=True) + # When sanitization fails + if sanitization_result: + continue + bond_addition.add(Chem.MolToSmiles(new_state)) + return bond_addition + + +def _bond_removal(state): + """Computes valid actions that involve removing bonds from the graph. + + Actions (where allowed): + * triple->{double,single,None} + * double->{single,None} + * single->{None} + + Bonds are only removed (single->None) if the resulting graph has zero or one + disconnected atom(s); the creation of multi-atom disconnected fragments is not + allowed. Note that aromatic bonds are not modified. + + Args: + state: RDKit Mol. + + Returns: + Set of string SMILES; the available actions. + """ + bond_orders = [ + None, + Chem.BondType.SINGLE, + Chem.BondType.DOUBLE, + Chem.BondType.TRIPLE, + ] + bond_removal = set() + for valence in [1, 2, 3]: + for bond in state.GetBonds(): + # Get the bond from a copy of the molecule so that SetBondType() doesn't + # modify the original state. + bond = Chem.Mol(state).GetBondBetweenAtoms(bond.GetBeginAtomIdx(), + bond.GetEndAtomIdx()) + if bond.GetBondType() not in bond_orders: + continue # Skip aromatic bonds. + new_state = Chem.RWMol(state) + # Kekulize the new state to avoid sanitization errors; note that bonds + # that are aromatic in the original state are not modified (this is + # enforced by getting the bond from the original state with + # GetBondBetweenAtoms()). + Chem.Kekulize(new_state, clearAromaticFlags=True) + # Compute the new bond order as an offset from the current bond order. + bond_order = bond_orders.index(bond.GetBondType()) + bond_order -= valence + if bond_order > 0: # Downgrade this bond. + idx = bond.GetIdx() + bond.SetBondType(bond_orders[bond_order]) + new_state.ReplaceBond(idx, bond) + sanitization_result = Chem.SanitizeMol(new_state, catchErrors=True) + # When sanitization fails + if sanitization_result: + continue + bond_removal.add(Chem.MolToSmiles(new_state)) + elif bond_order == 0: # Remove this bond entirely. + atom1 = bond.GetBeginAtom().GetIdx() + atom2 = bond.GetEndAtom().GetIdx() + new_state.RemoveBond(atom1, atom2) + sanitization_result = Chem.SanitizeMol(new_state, catchErrors=True) + # When sanitization fails + if sanitization_result: + continue + smiles = Chem.MolToSmiles(new_state) + parts = sorted(smiles.split('.'), key=len) + # We define the valid bond removing action set as the actions + # that remove an existing bond, generating only one independent + # molecule, or a molecule and an atom. + if len(parts) == 1 or len(parts[0]) == 1: + bond_removal.add(parts[-1]) + return bond_removal + + +class Molecule(object): + """Defines the Markov decision process of generating a molecule.""" + + def __init__(self, + atom_types, + init_mol=None, + allow_removal=True, + allow_no_modification=True, + allow_bonds_between_rings=True, + allowed_ring_sizes=None, + max_steps=10, + target_fn=None, + record_path=False): + """Initializes the parameters for the MDP. + + Internal state will be stored as SMILES strings. + + Args: + atom_types: The set of elements the molecule may contain. + init_mol: String, Chem.Mol, or Chem.RWMol. If string is provided, it is + considered as the SMILES string. The molecule to be set as the initial + state. If None, an empty molecule will be created. + allow_removal: Boolean. Whether to allow removal of a bond. + allow_no_modification: Boolean. If true, the valid action set will + include doing nothing to the current molecule, i.e., the current + molecule itself will be added to the action set. + allow_bonds_between_rings: Boolean. If False, new bonds connecting two + atoms which are both in rings are not allowed. + DANGER Set this to False will disable some of the transformations eg. + c2ccc(Cc1ccccc1)cc2 -> c1ccc3c(c1)Cc2ccccc23 + But it will make the molecules generated make more sense chemically. + allowed_ring_sizes: Set of integers or None. The size of the ring which + is allowed to form. If None, all sizes will be allowed. If a set is + provided, only sizes in the set is allowed. + max_steps: Integer. The maximum number of steps to run. + target_fn: A function or None. The function should have Args of a + String, which is a SMILES string (the state), and Returns as + a Boolean which indicates whether the input satisfies a criterion. + If None, it will not be used as a criterion. + record_path: Boolean. Whether to record the steps internally. + """ + if isinstance(init_mol, Chem.Mol): + init_mol = Chem.MolToSmiles(init_mol) + self.init_mol = init_mol + self.atom_types = atom_types + self.allow_removal = allow_removal + self.allow_no_modification = allow_no_modification + self.allow_bonds_between_rings = allow_bonds_between_rings + self.allowed_ring_sizes = allowed_ring_sizes + self.max_steps = max_steps + self._state = None + self._valid_actions = [] + # The status should be 'terminated' if initialize() is not called. + self._counter = self.max_steps + self._target_fn = target_fn + self.record_path = record_path + self._path = [] + self._max_bonds = 4 + atom_types = list(self.atom_types) + self._max_new_bonds = dict( + list(zip(atom_types, molecules.atom_valences(atom_types)))) + + @property + def state(self): + return self._state + + @property + def num_steps_taken(self): + return self._counter + + def get_path(self): + return self._path + + def initialize(self): + """Resets the MDP to its initial state.""" + self._state = self.init_mol + if self.record_path: + self._path = [self._state] + self._valid_actions = self.get_valid_actions(force_rebuild=True) + self._counter = 0 + + def get_valid_actions(self, state=None, force_rebuild=False): + """Gets the valid actions for the state. + + In this design, we do not further modify a aromatic ring. For example, + we do not change a benzene to a 1,3-Cyclohexadiene. That is, aromatic + bonds are not modified. + + Args: + state: String, Chem.Mol, or Chem.RWMol. If string is provided, it is + considered as the SMILES string. The state to query. If None, the + current state will be considered. + force_rebuild: Boolean. Whether to force rebuild of the valid action + set. + + Returns: + A set contains all the valid actions for the state. Each action is a + SMILES string. The action is actually the resulting state. + """ + if state is None: + if self._valid_actions and not force_rebuild: + return copy.deepcopy(self._valid_actions) + state = self._state + if isinstance(state, Chem.Mol): + state = Chem.MolToSmiles(state) + self._valid_actions = get_valid_actions( + state, + atom_types=self.atom_types, + allow_removal=self.allow_removal, + allow_no_modification=self.allow_no_modification, + allowed_ring_sizes=self.allowed_ring_sizes, + allow_bonds_between_rings=self.allow_bonds_between_rings) + return copy.deepcopy(self._valid_actions) + + def _reward(self): + """Gets the reward for the state. + + A child class can redefine the reward function if reward other than + zero is desired. + + Returns: + Float. The reward for the current state. + """ + return 0.0 + + def _goal_reached(self): + """Sets the termination criterion for molecule Generation. + + A child class can define this function to terminate the MDP before + max_steps is reached. + + Returns: + Boolean, whether the goal is reached or not. If the goal is reached, + the MDP is terminated. + """ + if self._target_fn is None: + return False + return self._target_fn(self._state) + + def step(self, action): + """Takes a step forward according to the action. + + Args: + action: Chem.RWMol. The action is actually the target of the modification. + + Returns: + results: Namedtuple containing the following fields: + * state: The molecule reached after taking the action. + * reward: The reward get after taking the action. + * terminated: Whether this episode is terminated. + + Raises: + ValueError: If the number of steps taken exceeds the preset max_steps, or + the action is not in the set of valid_actions. + + """ + if self._counter >= self.max_steps or self._goal_reached(): + raise ValueError('This episode is terminated.') + if action not in self._valid_actions: + raise ValueError('Invalid action.') + self._state = action + if self.record_path: + self._path.append(self._state) + self._valid_actions = self.get_valid_actions(force_rebuild=True) + self._counter += 1 + + result = Result( + state=self._state, + reward=self._reward(), + terminated=(self._counter >= self.max_steps) or self._goal_reached()) + return result + + def visualize_state(self, state=None, **kwargs): + """Draws the molecule of the state. + + Args: + state: String, Chem.Mol, or Chem.RWMol. If string is prov ided, it is + considered as the SMILES string. The state to query. If None, the + current state will be considered. + **kwargs: The keyword arguments passed to Draw.MolToImage. + + Returns: + A PIL image containing a drawing of the molecule. + """ + if state is None: + state = self._state + if isinstance(state, str): + state = Chem.MolFromSmiles(state) + return Draw.MolToImage(state, **kwargs) \ No newline at end of file diff --git a/rlmm/environment/molecules_utils.py b/rlmm/environment/molecules_utils.py new file mode 100644 index 0000000..ecbd97e --- /dev/null +++ b/rlmm/environment/molecules_utils.py @@ -0,0 +1,128 @@ +# The following code is from https://github.com/google-research/google-research/tree/master/mol_dqn +# and contains modifications + +# coding=utf-8 +# Copyright 2020 The Google Research Authors. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +# Lint as: python2, python3 +"""Tools for manipulating graphs and converting from atom and pair features.""" + +from __future__ import absolute_import +from __future__ import division +from __future__ import print_function + +from rdkit import Chem +from rdkit.Chem import Descriptors +from rdkit.Chem.Scaffolds import MurckoScaffold + + +def atom_valences(atom_types): + """Creates a list of valences corresponding to atom_types. + + Note that this is not a count of valence electrons, but a count of the + maximum number of bonds each element will make. For example, passing + atom_types ['C', 'H', 'O'] will return [4, 1, 2]. + + Args: + atom_types: List of string atom types, e.g. ['C', 'H', 'O']. + + Returns: + List of integer atom valences. + """ + periodic_table = Chem.GetPeriodicTable() + return [ + max(list(periodic_table.GetValenceList(atom_type))) + for atom_type in atom_types + ] + + +def get_scaffold(mol): + """Computes the Bemis-Murcko scaffold for a molecule. + + Args: + mol: RDKit Mol. + + Returns: + String scaffold SMILES. + """ + return Chem.MolToSmiles( + MurckoScaffold.GetScaffoldForMol(mol), isomericSmiles=True) + + +def contains_scaffold(mol, scaffold): + """Returns whether mol contains the given scaffold. + + NOTE: This is more advanced than simply computing scaffold equality (i.e. + scaffold(mol_a) == scaffold(mol_b)). This method allows the target scaffold to + be a subset of the (possibly larger) scaffold in mol. + + Args: + mol: RDKit Mol. + scaffold: String scaffold SMILES. + + Returns: + Boolean whether scaffold is found in mol. + """ + pattern = Chem.MolFromSmiles(scaffold) + matches = mol.GetSubstructMatches(pattern) + return bool(matches) + + +def get_largest_ring_size(molecule): + """Calculates the largest ring size in the molecule. + + Refactored from + https://github.com/wengong-jin/icml18-jtnn/blob/master/bo/run_bo.py + + Args: + molecule: Chem.Mol. A molecule. + + Returns: + Integer. The largest ring size. + """ + cycle_list = molecule.GetRingInfo().AtomRings() + if cycle_list: + cycle_length = max([len(j) for j in cycle_list]) + else: + cycle_length = 0 + return cycle_length + + +def penalized_logp(molecule): + """Calculates the penalized logP of a molecule. + + Refactored from + https://github.com/wengong-jin/icml18-jtnn/blob/master/bo/run_bo.py + See Junction Tree Variational Autoencoder for Molecular Graph Generation + https://arxiv.org/pdf/1802.04364.pdf + Section 3.2 + Penalized logP is defined as: + y(m) = logP(m) - SA(m) - cycle(m) + y(m) is the penalized logP, + logP(m) is the logP of a molecule, + SA(m) is the synthetic accessibility score, + cycle(m) is the largest ring size minus by six in the molecule. + + Args: + molecule: Chem.Mol. A molecule. + + Returns: + Float. The penalized logP value. + + """ + log_p = Descriptors.MolLogP(molecule) + largest_ring_size = get_largest_ring_size(molecule) + cycle_score = max(largest_ring_size - 6, 0) + return log_p - cycle_score \ No newline at end of file diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index 3c705d4..1db4945 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -30,7 +30,7 @@ def __init__(self, config_: Config): self.action = self.config.actions.get_obj() self.action_space = self.action.get_gym_space() self.observation_space = self.setup_observation_space() - + self.out_number = 0 self.reset() def setup_action_space(self): @@ -62,8 +62,34 @@ def step(self, action, sim_steps=10): :param action: :return: """ - self.action.apply_action_simulation(action, self.openmm_simulation) - self.openmm_simulation.run(sim_steps) + + from rdkit import Chem + from rdkit.Chem import AllChem + actions, gsmis = self.action.get_new_action_set() + idxs = list(np.random.choice(len(actions), 10).flatten()) + idx = idxs.pop(0) + not_worked=True + while not_worked: + try: + new_mol, new_mol2, gs, action = self.action.get_aligned_action(actions[idx], gsmis[idx]) + self.openmm_simulation.get_pdb("test.pdb") + self.systemloader.reload_system(gs, new_mol, "test.pdb") + self.openmm_simulation = self.config.openmmWrapper.get_obj(self.systemloader, ln=self.systemloader) + not_worked=False + except Exception as e: + print(e) + if len(idxs) == 0: + print("mega fail") + exit() + idx = idxs.pop(0) + self.action.apply_action(new_mol2, action) + + self.openmm_simulation.get_pdb("rlmmtest/out_{}.pdb".format(self.out_number)) + self.out_number += 1 + for i in range(60): + self.openmm_simulation.run(416) #4166 + self.openmm_simulation.get_pdb("rlmmtest/out_{}.pdb".format(self.out_number)) + self.out_number += 1 obs = self.get_obs() @@ -77,7 +103,15 @@ def reset(self): :return: """ + self.action.setup(self.config.systemloader.ligand_file_name) self.openmm_simulation = self.config.openmmWrapper.get_obj(self.systemloader) + self.openmm_simulation.get_pdb("rlmmtest/out_{}.pdb".format(self.out_number)) + self.out_number += 1 + for i in range(90): + self.openmm_simulation.run(277) #2777 + self.openmm_simulation.get_pdb("rlmmtest/out_{}.pdb".format(self.out_number)) + self.out_number += 1 + return self.get_obs() def render(self, mode='human', close=False): diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index a940f87..b500e6e 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -11,12 +11,13 @@ class SystemParams(Config): def __init__(self, config_dict): for k, v in config_dict.items(): - if isinstance(v, dict): + if k != "platform_config" and isinstance(v, dict): for k_, v_ in v.items(): exec('v[k_] = ' + v_) else: exec('config_dict[k] = ' + str(v)) self.__dict__.update(config_dict) + print(config_dict) class OpenMMSimulationWrapper: @@ -27,26 +28,30 @@ def __init__(self, args): if args is not None: self.__dict__.update(args) - def get_obj(self, system_loader): + def get_obj(self, system_loader, ln=None): self.systemloader = system_loader - return OpenMMSimulationWrapper(self) + return OpenMMSimulationWrapper(self, ln) - def __init__(self, config_: Config): + def __init__(self, config_: Config, ln=None): """ :param systemLoader: :param config: """ self.config = config_ - system = self.config.systemloader.get_system(self.config.parameters.createSystem) + if ln is None: + system = self.config.systemloader.get_system(self.config.parameters.createSystem) + else: + system = ln.system integrator = self.config.parameters.integrator(*self.config.parameters.integrator_params.values()) integrator.setConstraintTolerance(self.config.parameters.integrator_setConstraintTolerance) # prepare simulation + print(self.config.parameters.platform_config) self.simulation = app.Simulation(self.config.systemloader.get_topology(), system, integrator, - self.config.parameters.platform) + self.config.parameters.platform, self.config.parameters.platform_config) self.simulation.context.setPositions(self.config.systemloader.get_positions()) # minimize diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 614554d..d931d23 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -6,6 +6,7 @@ from openforcefield.topology import Molecule from pdbfixer import PDBFixer from rdkit import Chem +from rdkit.Chem import rdmolops from openmmforcefields.generators import SystemGenerator from pymol import cmd @@ -52,7 +53,8 @@ def get_obj(self): return PDBLigandSystemBuilder(self) def __init__(self, config_: Config): - + from rdkit import Chem + from rdkit.Chem import AllChem super().__init__(config_) self.config = config_ @@ -102,19 +104,78 @@ def get_system(self, params): self.system = openmm_system_generator.create_system(modeller.topology) return self.system - def get_ligand_pos(self): + def reload_system(self, ln,smis, old_pdb): + import openforcefield.utils + from openeye import oechem + ofs = oechem.oemolostream("test2.sdf") + oechem.OEWriteMolecule(ofs, smis) + ofs.close() + + cmd.reinitialize() + cmd.load(old_pdb) + cmd.remove("resn UNL") + cmd.load('test2.sdf', 'UNL') + cmd.do("alter UNL, resn='UNL'") + cmd.do("alter UNL, resid='1'") + self.config.pdb_file_name = self.config.pdb_file_name.split(".")[0] + "_com.pdb" + cmd.do("save {}".format(self.config.pdb_file_name)) + self.pdb = app.PDBFile(self.config.pdb_file_name) + + self.mol = Molecule.from_openeye(smis, allow_undefined_stereo=True) + protein_forcefield = 'amber14/protein.ff14SB.xml' + # small_molecule_forcefield = 'gaff-2.1' + small_molecule_forcefield = 'openff-1.1.0' + solvation_forcefield = 'amber14/tip3p.xml' + + + forcefields = [protein_forcefield, solvation_forcefield] + openmm_system_generator = SystemGenerator(forcefields=forcefields, + molecules=[self.mol], + small_molecule_forcefield=small_molecule_forcefield, + forcefield_kwargs={'allow_nonintegral_charges' : True}) + # openmm_system_generator.add_molecules(self.mol) + # openmm_system_generator.add_molecules([self.mol,self.mol2]) + topology, positions = self.pdb.topology, self.pdb.positions + modeller = app.Modeller(topology, positions) + print(openmm_system_generator.forcefield) + print(self.config.pdb_file_name) + self.system = openmm_system_generator.create_system(modeller.topology) + # except openforcefield.utils.toolkits.UndefinedStereochemistryError: + # self.mol = Molecule.from_openeye(smis, allow_undefined_stereo=True) + # + # protein_forcefield = 'amber14/protein.ff14SB.xml' + # # small_molecule_forcefield = 'gaff-2.1' + # small_molecule_forcefield = 'openff-1.1.0' + # solvation_forcefield = 'amber14/tip3p.xml' + # + # forcefields = [protein_forcefield, solvation_forcefield] + # openmm_system_generator = SystemGenerator(forcefields=forcefields, + # molecules=[self.mol], + # small_molecule_forcefield=small_molecule_forcefield) + # # openmm_system_generator.add_molecules(self.mol) + # # openmm_system_generator.add_molecules([self.mol,self.mol2]) + # topology, positions = self.pdb.topology, self.pdb.positions + # modeller = app.Modeller(topology, positions) + # print(openmm_system_generator.forcefield) + # print(self.config.pdb_file_name) + # self.system = openmm_system_generator.create_system(modeller.topology) + return self.system + + def get_selection_pos(self, selection): from io import StringIO output = StringIO() app.PDBFile.writeFile(self.get_topology(), self.get_positions(), file=output) pdb = output.getvalue() + poss = [] for line in pdb.split("\n"): if "UNL" in line and (not 'TER' in line): posn = int(line.split(" ")[1]) print(posn) poss.append(posn - 1) + return poss diff --git a/rlmm/resources/mpro874.pdb b/rlmm/resources/mpro874.pdb new file mode 100644 index 0000000..e7897a1 --- /dev/null +++ b/rlmm/resources/mpro874.pdb @@ -0,0 +1,4647 @@ +ATOM 1 N SER A 1 -2.342 4.245 -16.833 1.00 39.26 N +ATOM 2 CA SER A 1 -2.064 5.595 -16.282 1.00 41.19 C +ATOM 3 C SER A 1 -2.457 5.657 -14.803 1.00 38.68 C +ATOM 4 O SER A 1 -3.014 4.667 -14.269 1.00 37.63 O +ATOM 5 CB SER A 1 -2.752 6.689 -17.076 1.00 44.77 C +ATOM 6 OG SER A 1 -1.808 7.498 -17.761 1.00 56.56 O +ATOM 7 H SER A 1 -1.587 3.590 -16.847 1.00 20.00 H +ATOM 8 HA SER A 1 -0.980 5.771 -16.343 1.00 20.00 H +ATOM 9 HB2 SER A 1 -3.429 6.228 -17.810 1.00 20.00 H +ATOM 10 HB3 SER A 1 -3.333 7.320 -16.388 1.00 20.00 H +ATOM 11 HG SER A 1 -1.530 8.209 -17.196 1.00 20.00 H +ATOM 12 N GLY A 2 -2.191 6.806 -14.187 1.00 34.29 N +ATOM 13 CA GLY A 2 -2.306 7.002 -12.736 1.00 35.13 C +ATOM 14 C GLY A 2 -1.042 6.555 -12.044 1.00 33.59 C +ATOM 15 O GLY A 2 -0.360 5.631 -12.558 1.00 39.78 O +ATOM 16 H GLY A 2 -1.895 7.582 -14.745 1.00 20.00 H +ATOM 17 HA2 GLY A 2 -2.476 8.068 -12.527 1.00 20.00 H +ATOM 18 HA3 GLY A 2 -3.155 6.414 -12.357 1.00 20.00 H +ATOM 19 N PHE A 3 -0.736 7.169 -10.908 1.00 34.22 N +ATOM 20 CA PHE A 3 0.489 6.872 -10.127 1.00 33.15 C +ATOM 21 C PHE A 3 0.087 6.729 -8.659 1.00 31.00 C +ATOM 22 O PHE A 3 -0.624 7.594 -8.119 1.00 33.94 O +ATOM 23 CB PHE A 3 1.588 7.907 -10.403 1.00 32.79 C +ATOM 24 CG PHE A 3 2.974 7.329 -10.262 1.00 30.59 C +ATOM 25 CD1 PHE A 3 3.469 6.447 -11.211 1.00 32.28 C +ATOM 26 CD2 PHE A 3 3.737 7.596 -9.140 1.00 30.13 C +ATOM 27 CE1 PHE A 3 4.716 5.866 -11.051 1.00 33.42 C +ATOM 28 CE2 PHE A 3 4.991 7.024 -8.990 1.00 31.95 C +ATOM 29 CZ PHE A 3 5.475 6.155 -9.937 1.00 33.54 C +ATOM 30 H PHE A 3 -1.363 7.867 -10.561 1.00 20.00 H +ATOM 31 HA PHE A 3 0.871 5.895 -10.458 1.00 20.00 H +ATOM 32 HB2 PHE A 3 1.466 8.286 -11.429 1.00 20.00 H +ATOM 33 HB3 PHE A 3 1.478 8.737 -9.690 1.00 20.00 H +ATOM 34 HD1 PHE A 3 2.877 6.211 -12.083 1.00 20.00 H +ATOM 35 HD2 PHE A 3 3.353 8.255 -8.375 1.00 20.00 H +ATOM 36 HE1 PHE A 3 5.094 5.186 -11.800 1.00 20.00 H +ATOM 37 HE2 PHE A 3 5.590 7.263 -8.124 1.00 20.00 H +ATOM 38 HZ PHE A 3 6.446 5.700 -9.810 1.00 20.00 H +ATOM 39 N ARG A 4 0.462 5.602 -8.062 1.00 29.41 N +ATOM 40 CA ARG A 4 0.023 5.231 -6.698 1.00 28.72 C +ATOM 41 C ARG A 4 1.235 4.842 -5.857 1.00 26.09 C +ATOM 42 O ARG A 4 2.151 4.193 -6.376 1.00 25.08 O +ATOM 43 CB ARG A 4 -1.030 4.123 -6.770 1.00 29.35 C +ATOM 44 CG ARG A 4 -2.442 4.633 -6.992 1.00 31.39 C +ATOM 45 CD ARG A 4 -3.014 5.181 -5.701 1.00 35.32 C +ATOM 46 NE ARG A 4 -4.404 5.601 -5.837 1.00 38.24 N +ATOM 47 CZ ARG A 4 -5.121 6.132 -4.851 1.00 39.08 C +ATOM 48 NH1 ARG A 4 -4.574 6.280 -3.655 1.00 39.87 N1+ +ATOM 49 NH2 ARG A 4 -6.369 6.523 -5.057 1.00 34.52 N +ATOM 50 H ARG A 4 1.067 4.978 -8.556 1.00 20.00 H +ATOM 51 HA ARG A 4 -0.444 6.110 -6.231 1.00 20.00 H +ATOM 52 HB2 ARG A 4 -0.770 3.451 -7.601 1.00 20.00 H +ATOM 53 HB3 ARG A 4 -1.009 3.562 -5.824 1.00 20.00 H +ATOM 54 HG2 ARG A 4 -2.424 5.431 -7.748 1.00 20.00 H +ATOM 55 HG3 ARG A 4 -3.075 3.806 -7.347 1.00 20.00 H +ATOM 56 HD2 ARG A 4 -2.956 4.399 -4.930 1.00 20.00 H +ATOM 57 HD3 ARG A 4 -2.413 6.048 -5.389 1.00 20.00 H +ATOM 58 HE ARG A 4 -4.845 5.482 -6.727 1.00 20.00 H +ATOM 59 HH11 ARG A 4 -5.103 6.686 -2.910 1.00 20.00 H +ATOM 60 HH12 ARG A 4 -3.632 5.986 -3.496 1.00 20.00 H +ATOM 61 HH21 ARG A 4 -6.896 6.929 -4.310 1.00 20.00 H +ATOM 62 HH22 ARG A 4 -6.785 6.412 -5.960 1.00 20.00 H +ATOM 63 N LYS A 5 1.216 5.207 -4.573 1.00 27.24 N +ATOM 64 CA LYS A 5 2.143 4.636 -3.579 1.00 27.59 C +ATOM 65 C LYS A 5 1.814 3.139 -3.477 1.00 28.62 C +ATOM 66 O LYS A 5 0.777 2.769 -2.885 1.00 34.51 O +ATOM 67 CB LYS A 5 2.050 5.376 -2.243 1.00 30.41 C +ATOM 68 CG LYS A 5 3.150 5.023 -1.252 1.00 33.47 C +ATOM 69 CD LYS A 5 4.551 5.365 -1.748 1.00 36.44 C +ATOM 70 CE LYS A 5 4.828 6.853 -1.771 1.00 37.60 C +ATOM 71 NZ LYS A 5 4.677 7.449 -0.421 1.00 37.12 N1+ +ATOM 72 H LYS A 5 0.550 5.891 -4.275 1.00 20.00 H +ATOM 73 HA LYS A 5 3.172 4.735 -3.955 1.00 20.00 H +ATOM 74 HB2 LYS A 5 2.101 6.456 -2.444 1.00 20.00 H +ATOM 75 HB3 LYS A 5 1.081 5.134 -1.782 1.00 20.00 H +ATOM 76 HG2 LYS A 5 2.967 5.575 -0.318 1.00 20.00 H +ATOM 77 HG3 LYS A 5 3.106 3.942 -1.054 1.00 20.00 H +ATOM 78 HD2 LYS A 5 5.284 4.883 -1.085 1.00 20.00 H +ATOM 79 HD3 LYS A 5 4.666 4.972 -2.769 1.00 20.00 H +ATOM 80 HE2 LYS A 5 5.856 7.021 -2.124 1.00 20.00 H +ATOM 81 HE3 LYS A 5 4.120 7.339 -2.459 1.00 20.00 H +ATOM 82 HZ1 LYS A 5 5.094 8.358 -0.409 1.00 20.00 H +ATOM 83 HZ2 LYS A 5 3.705 7.525 -0.197 1.00 20.00 H +ATOM 84 HZ3 LYS A 5 5.130 6.866 0.253 1.00 20.00 H +ATOM 85 N MET A 6 2.644 2.313 -4.091 1.00 28.38 N +ATOM 86 CA MET A 6 2.349 0.886 -4.327 1.00 30.18 C +ATOM 87 C MET A 6 3.330 0.046 -3.519 1.00 27.24 C +ATOM 88 O MET A 6 4.536 0.320 -3.614 1.00 27.94 O +ATOM 89 CB MET A 6 2.516 0.593 -5.812 1.00 33.11 C +ATOM 90 CG MET A 6 1.914 -0.700 -6.238 1.00 38.46 C +ATOM 91 SD MET A 6 1.986 -0.830 -8.032 1.00 43.77 S +ATOM 92 CE MET A 6 0.509 0.056 -8.502 1.00 40.82 C +ATOM 93 H MET A 6 3.519 2.675 -4.413 1.00 20.00 H +ATOM 94 HA MET A 6 1.320 0.653 -4.017 1.00 20.00 H +ATOM 95 HB2 MET A 6 2.038 1.403 -6.382 1.00 20.00 H +ATOM 96 HB3 MET A 6 3.591 0.568 -6.042 1.00 20.00 H +ATOM 97 HG2 MET A 6 2.474 -1.532 -5.787 1.00 20.00 H +ATOM 98 HG3 MET A 6 0.865 -0.743 -5.909 1.00 20.00 H +ATOM 99 HE1 MET A 6 0.388 0.015 -9.595 1.00 20.00 H +ATOM 100 HE2 MET A 6 -0.365 -0.405 -8.019 1.00 20.00 H +ATOM 101 HE3 MET A 6 0.593 1.105 -8.182 1.00 20.00 H +ATOM 102 N ALA A 7 2.810 -0.912 -2.751 1.00 26.93 N +ATOM 103 CA ALA A 7 3.592 -1.934 -2.035 1.00 26.72 C +ATOM 104 C ALA A 7 3.681 -3.177 -2.916 1.00 26.70 C +ATOM 105 O ALA A 7 2.803 -3.375 -3.775 1.00 24.60 O +ATOM 106 CB ALA A 7 2.960 -2.249 -0.709 1.00 27.66 C +ATOM 107 H ALA A 7 1.815 -0.938 -2.654 1.00 20.00 H +ATOM 108 HA ALA A 7 4.610 -1.555 -1.862 1.00 20.00 H +ATOM 109 HB1 ALA A 7 3.557 -3.013 -0.190 1.00 20.00 H +ATOM 110 HB2 ALA A 7 2.920 -1.336 -0.096 1.00 20.00 H +ATOM 111 HB3 ALA A 7 1.940 -2.628 -0.870 1.00 20.00 H +ATOM 112 N PHE A 8 4.727 -3.964 -2.717 1.00 27.09 N +ATOM 113 CA PHE A 8 4.830 -5.347 -3.236 1.00 28.25 C +ATOM 114 C PHE A 8 3.687 -6.189 -2.677 1.00 28.57 C +ATOM 115 O PHE A 8 3.209 -5.985 -1.554 1.00 26.95 O +ATOM 116 CB PHE A 8 6.173 -5.977 -2.885 1.00 28.29 C +ATOM 117 CG PHE A 8 7.311 -5.278 -3.562 1.00 32.22 C +ATOM 118 CD1 PHE A 8 7.585 -5.517 -4.899 1.00 32.53 C +ATOM 119 CD2 PHE A 8 8.059 -4.330 -2.885 1.00 32.62 C +ATOM 120 CE1 PHE A 8 8.615 -4.846 -5.537 1.00 33.28 C +ATOM 121 CE2 PHE A 8 9.094 -3.668 -3.526 1.00 34.62 C +ATOM 122 CZ PHE A 8 9.370 -3.931 -4.849 1.00 33.45 C +ATOM 123 H PHE A 8 5.493 -3.603 -2.185 1.00 20.00 H +ATOM 124 HA PHE A 8 4.736 -5.323 -4.332 1.00 20.00 H +ATOM 125 HB2 PHE A 8 6.318 -5.921 -1.796 1.00 20.00 H +ATOM 126 HB3 PHE A 8 6.165 -7.031 -3.200 1.00 20.00 H +ATOM 127 HD1 PHE A 8 6.991 -6.232 -5.448 1.00 20.00 H +ATOM 128 HD2 PHE A 8 7.835 -4.105 -1.853 1.00 20.00 H +ATOM 129 HE1 PHE A 8 8.824 -5.044 -6.578 1.00 20.00 H +ATOM 130 HE2 PHE A 8 9.686 -2.944 -2.986 1.00 20.00 H +ATOM 131 HZ PHE A 8 10.180 -3.417 -5.345 1.00 20.00 H +ATOM 132 N PRO A 9 3.238 -7.189 -3.466 1.00 29.14 N +ATOM 133 CA PRO A 9 2.282 -8.185 -2.978 1.00 27.94 C +ATOM 134 C PRO A 9 2.929 -8.809 -1.737 1.00 26.08 C +ATOM 135 O PRO A 9 4.099 -9.086 -1.795 1.00 29.57 O +ATOM 136 CB PRO A 9 2.129 -9.111 -4.191 1.00 26.76 C +ATOM 137 CG PRO A 9 2.419 -8.181 -5.343 1.00 28.54 C +ATOM 138 CD PRO A 9 3.636 -7.427 -4.859 1.00 28.06 C +ATOM 139 HA PRO A 9 1.317 -7.725 -2.720 1.00 20.00 H +ATOM 140 HB2 PRO A 9 2.853 -9.938 -4.155 1.00 20.00 H +ATOM 141 HB3 PRO A 9 1.109 -9.519 -4.255 1.00 20.00 H +ATOM 142 HG2 PRO A 9 2.640 -8.744 -6.262 1.00 20.00 H +ATOM 143 HG3 PRO A 9 1.575 -7.499 -5.525 1.00 20.00 H +ATOM 144 HD2 PRO A 9 4.549 -8.036 -4.926 1.00 20.00 H +ATOM 145 HD3 PRO A 9 3.782 -6.486 -5.410 1.00 20.00 H +ATOM 146 N SER A 10 2.195 -8.918 -0.641 1.00 25.84 N +ATOM 147 CA SER A 10 2.758 -9.313 0.670 1.00 26.21 C +ATOM 148 C SER A 10 2.643 -10.824 0.904 1.00 24.50 C +ATOM 149 O SER A 10 3.173 -11.278 1.924 1.00 23.79 O +ATOM 150 CB SER A 10 2.123 -8.525 1.768 1.00 26.29 C +ATOM 151 OG SER A 10 0.723 -8.772 1.877 1.00 28.86 O +ATOM 152 H SER A 10 1.216 -8.725 -0.701 1.00 20.00 H +ATOM 153 HA SER A 10 3.830 -9.067 0.662 1.00 20.00 H +ATOM 154 HB2 SER A 10 2.604 -8.795 2.720 1.00 20.00 H +ATOM 155 HB3 SER A 10 2.278 -7.454 1.569 1.00 20.00 H +ATOM 156 HG SER A 10 0.574 -9.701 2.009 1.00 20.00 H +ATOM 157 N GLY A 11 1.958 -11.560 0.019 1.00 25.26 N +ATOM 158 CA GLY A 11 1.689 -13.004 0.173 1.00 25.87 C +ATOM 159 C GLY A 11 2.920 -13.774 0.624 1.00 24.91 C +ATOM 160 O GLY A 11 2.816 -14.522 1.600 1.00 26.10 O +ATOM 161 H GLY A 11 1.606 -11.103 -0.798 1.00 20.00 H +ATOM 162 HA2 GLY A 11 0.894 -13.138 0.921 1.00 20.00 H +ATOM 163 HA3 GLY A 11 1.354 -13.407 -0.794 1.00 20.00 H +ATOM 164 N LYS A 12 4.042 -13.620 -0.080 1.00 24.35 N +ATOM 165 CA LYS A 12 5.270 -14.422 0.160 1.00 25.55 C +ATOM 166 C LYS A 12 5.777 -14.175 1.586 1.00 24.33 C +ATOM 167 O LYS A 12 6.449 -15.051 2.127 1.00 25.94 O +ATOM 168 CB LYS A 12 6.364 -14.084 -0.850 1.00 26.32 C +ATOM 169 CG LYS A 12 6.240 -14.768 -2.201 1.00 29.23 C +ATOM 170 CD LYS A 12 7.188 -14.170 -3.222 1.00 32.50 C +ATOM 171 CE LYS A 12 6.769 -14.484 -4.645 1.00 39.89 C +ATOM 172 NZ LYS A 12 6.952 -15.922 -4.947 1.00 42.42 N1+ +ATOM 173 H LYS A 12 4.058 -12.931 -0.805 1.00 20.00 H +ATOM 174 HA LYS A 12 5.024 -15.489 0.061 1.00 20.00 H +ATOM 175 HB2 LYS A 12 6.347 -12.997 -1.017 1.00 20.00 H +ATOM 176 HB3 LYS A 12 7.331 -14.372 -0.412 1.00 20.00 H +ATOM 177 HG2 LYS A 12 6.472 -15.837 -2.082 1.00 20.00 H +ATOM 178 HG3 LYS A 12 5.208 -14.655 -2.564 1.00 20.00 H +ATOM 179 HD2 LYS A 12 7.207 -13.078 -3.091 1.00 20.00 H +ATOM 180 HD3 LYS A 12 8.195 -14.577 -3.051 1.00 20.00 H +ATOM 181 HE2 LYS A 12 5.709 -14.221 -4.774 1.00 20.00 H +ATOM 182 HE3 LYS A 12 7.381 -13.890 -5.340 1.00 20.00 H +ATOM 183 HZ1 LYS A 12 6.787 -16.082 -5.920 1.00 20.00 H +ATOM 184 HZ2 LYS A 12 7.887 -16.194 -4.718 1.00 20.00 H +ATOM 185 HZ3 LYS A 12 6.306 -16.461 -4.406 1.00 20.00 H +ATOM 186 N VAL A 13 5.488 -13.006 2.153 1.00 24.28 N +ATOM 187 CA VAL A 13 6.002 -12.627 3.502 1.00 22.03 C +ATOM 188 C VAL A 13 4.970 -13.047 4.534 1.00 21.95 C +ATOM 189 O VAL A 13 5.385 -13.454 5.641 1.00 22.55 O +ATOM 190 CB VAL A 13 6.365 -11.138 3.612 1.00 21.02 C +ATOM 191 CG1 VAL A 13 6.872 -10.789 5.008 1.00 20.66 C +ATOM 192 CG2 VAL A 13 7.380 -10.748 2.560 1.00 22.21 C +ATOM 193 H VAL A 13 4.907 -12.360 1.658 1.00 20.00 H +ATOM 194 HA VAL A 13 6.918 -13.205 3.691 1.00 20.00 H +ATOM 195 HB VAL A 13 5.449 -10.557 3.432 1.00 20.00 H +ATOM 196 HG11 VAL A 13 7.122 -9.719 5.051 1.00 20.00 H +ATOM 197 HG12 VAL A 13 6.090 -11.013 5.749 1.00 20.00 H +ATOM 198 HG13 VAL A 13 7.770 -11.384 5.231 1.00 20.00 H +ATOM 199 HG21 VAL A 13 7.622 -9.680 2.661 1.00 20.00 H +ATOM 200 HG22 VAL A 13 8.294 -11.345 2.694 1.00 20.00 H +ATOM 201 HG23 VAL A 13 6.962 -10.936 1.560 1.00 20.00 H +ATOM 202 N GLU A 14 3.686 -12.973 4.178 1.00 21.57 N +ATOM 203 CA GLU A 14 2.576 -13.461 5.023 1.00 22.12 C +ATOM 204 C GLU A 14 2.901 -14.882 5.476 1.00 23.55 C +ATOM 205 O GLU A 14 2.785 -15.157 6.693 1.00 23.46 O +ATOM 206 CB GLU A 14 1.238 -13.383 4.286 1.00 20.50 C +ATOM 207 CG GLU A 14 0.753 -11.971 4.088 1.00 19.63 C +ATOM 208 CD GLU A 14 -0.458 -11.842 3.182 1.00 20.21 C +ATOM 209 OE1 GLU A 14 -1.421 -12.521 3.429 1.00 22.53 O +ATOM 210 OE2 GLU A 14 -0.415 -11.048 2.242 1.00 21.47 O1- +ATOM 211 H GLU A 14 3.463 -12.566 3.292 1.00 20.00 H +ATOM 212 HA GLU A 14 2.509 -12.825 5.918 1.00 20.00 H +ATOM 213 HB2 GLU A 14 1.354 -13.855 3.299 1.00 20.00 H +ATOM 214 HB3 GLU A 14 0.485 -13.933 4.869 1.00 20.00 H +ATOM 215 HG2 GLU A 14 0.491 -11.557 5.073 1.00 20.00 H +ATOM 216 HG3 GLU A 14 1.574 -11.384 3.650 1.00 20.00 H +ATOM 217 N GLY A 15 3.351 -15.732 4.546 1.00 24.77 N +ATOM 218 CA GLY A 15 3.645 -17.144 4.825 1.00 25.03 C +ATOM 219 C GLY A 15 4.813 -17.357 5.777 1.00 24.37 C +ATOM 220 O GLY A 15 5.083 -18.532 6.078 1.00 24.74 O +ATOM 221 H GLY A 15 3.494 -15.390 3.617 1.00 20.00 H +ATOM 222 HA2 GLY A 15 2.749 -17.603 5.269 1.00 20.00 H +ATOM 223 HA3 GLY A 15 3.879 -17.643 3.873 1.00 20.00 H +ATOM 224 N CYS A 16 5.535 -16.302 6.159 1.00 21.86 N +ATOM 225 CA CYS A 16 6.729 -16.378 7.037 1.00 20.61 C +ATOM 226 C CYS A 16 6.460 -15.783 8.407 1.00 20.93 C +ATOM 227 O CYS A 16 7.354 -15.866 9.280 1.00 20.12 O +ATOM 228 CB CYS A 16 7.916 -15.639 6.446 1.00 21.78 C +ATOM 229 SG CYS A 16 8.353 -16.259 4.802 1.00 23.23 S +ATOM 230 H CYS A 16 5.253 -15.400 5.832 1.00 20.00 H +ATOM 231 HA CYS A 16 7.008 -17.434 7.166 1.00 20.00 H +ATOM 232 HB2 CYS A 16 7.666 -14.571 6.367 1.00 20.00 H +ATOM 233 HB3 CYS A 16 8.781 -15.765 7.114 1.00 20.00 H +ATOM 234 HG CYS A 16 7.421 -15.738 4.060 1.00 20.00 H +ATOM 235 N MET A 17 5.310 -15.165 8.612 1.00 21.18 N +ATOM 236 CA MET A 17 5.093 -14.444 9.878 1.00 20.33 C +ATOM 237 C MET A 17 4.634 -15.437 10.956 1.00 20.83 C +ATOM 238 O MET A 17 3.711 -16.261 10.721 1.00 19.49 O +ATOM 239 CB MET A 17 4.093 -13.302 9.705 1.00 20.90 C +ATOM 240 CG MET A 17 4.586 -12.157 8.814 1.00 20.55 C +ATOM 241 SD MET A 17 6.329 -11.694 8.972 1.00 22.32 S +ATOM 242 CE MET A 17 6.420 -11.226 10.703 1.00 25.39 C +ATOM 243 H MET A 17 4.594 -15.187 7.914 1.00 20.00 H +ATOM 244 HA MET A 17 6.050 -14.010 10.204 1.00 20.00 H +ATOM 245 HB2 MET A 17 3.175 -13.713 9.260 1.00 20.00 H +ATOM 246 HB3 MET A 17 3.866 -12.890 10.699 1.00 20.00 H +ATOM 247 HG2 MET A 17 4.413 -12.451 7.768 1.00 20.00 H +ATOM 248 HG3 MET A 17 3.983 -11.268 9.050 1.00 20.00 H +ATOM 249 HE1 MET A 17 7.472 -11.079 10.989 1.00 20.00 H +ATOM 250 HE2 MET A 17 5.863 -10.290 10.859 1.00 20.00 H +ATOM 251 HE3 MET A 17 5.980 -12.022 11.322 1.00 20.00 H +ATOM 252 N VAL A 18 5.289 -15.371 12.105 1.00 19.96 N +ATOM 253 CA VAL A 18 4.916 -16.177 13.296 1.00 21.53 C +ATOM 254 C VAL A 18 4.883 -15.266 14.526 1.00 21.51 C +ATOM 255 O VAL A 18 5.315 -14.087 14.463 1.00 21.18 O +ATOM 256 CB VAL A 18 5.864 -17.370 13.491 1.00 20.38 C +ATOM 257 CG1 VAL A 18 5.830 -18.288 12.293 1.00 20.44 C +ATOM 258 CG2 VAL A 18 7.290 -16.931 13.780 1.00 20.79 C +ATOM 259 H VAL A 18 6.070 -14.750 12.174 1.00 20.00 H +ATOM 260 HA VAL A 18 3.902 -16.575 13.143 1.00 20.00 H +ATOM 261 HB VAL A 18 5.506 -17.939 14.362 1.00 20.00 H +ATOM 262 HG11 VAL A 18 6.516 -19.132 12.458 1.00 20.00 H +ATOM 263 HG12 VAL A 18 4.808 -18.669 12.152 1.00 20.00 H +ATOM 264 HG13 VAL A 18 6.141 -17.732 11.396 1.00 20.00 H +ATOM 265 HG21 VAL A 18 7.928 -17.818 13.911 1.00 20.00 H +ATOM 266 HG22 VAL A 18 7.666 -16.330 12.939 1.00 20.00 H +ATOM 267 HG23 VAL A 18 7.308 -16.327 14.699 1.00 20.00 H +ATOM 268 N GLN A 19 4.326 -15.813 15.586 1.00 22.66 N +ATOM 269 CA GLN A 19 4.241 -15.150 16.899 1.00 26.62 C +ATOM 270 C GLN A 19 5.384 -15.710 17.732 1.00 24.82 C +ATOM 271 O GLN A 19 5.623 -16.931 17.695 1.00 26.46 O +ATOM 272 CB GLN A 19 2.866 -15.385 17.514 1.00 27.65 C +ATOM 273 CG GLN A 19 2.715 -14.831 18.918 1.00 29.86 C +ATOM 274 CD GLN A 19 1.387 -15.260 19.488 1.00 32.74 C +ATOM 275 NE2 GLN A 19 1.342 -16.485 19.980 1.00 36.35 N +ATOM 276 OE1 GLN A 19 0.413 -14.511 19.486 1.00 35.72 O +ATOM 277 H GLN A 19 3.939 -16.730 15.495 1.00 20.00 H +ATOM 278 HA GLN A 19 4.392 -14.068 16.773 1.00 20.00 H +ATOM 279 HB2 GLN A 19 2.113 -14.907 16.871 1.00 20.00 H +ATOM 280 HB3 GLN A 19 2.683 -16.469 17.548 1.00 20.00 H +ATOM 281 HG2 GLN A 19 3.527 -15.215 19.553 1.00 20.00 H +ATOM 282 HG3 GLN A 19 2.762 -13.732 18.886 1.00 20.00 H +ATOM 283 HE21 GLN A 19 0.491 -16.836 20.372 1.00 20.00 H +ATOM 284 HE22 GLN A 19 2.159 -17.062 19.962 1.00 20.00 H +ATOM 285 N VAL A 20 6.107 -14.839 18.412 1.00 24.36 N +ATOM 286 CA VAL A 20 7.152 -15.278 19.369 1.00 24.13 C +ATOM 287 C VAL A 20 6.778 -14.704 20.719 1.00 21.87 C +ATOM 288 O VAL A 20 6.462 -13.545 20.786 1.00 21.67 O +ATOM 289 CB VAL A 20 8.569 -14.855 18.954 1.00 23.97 C +ATOM 290 CG1 VAL A 20 9.590 -15.371 19.954 1.00 24.15 C +ATOM 291 CG2 VAL A 20 8.908 -15.291 17.543 1.00 25.50 C +ATOM 292 H VAL A 20 5.946 -13.861 18.279 1.00 20.00 H +ATOM 293 HA VAL A 20 7.129 -16.375 19.440 1.00 20.00 H +ATOM 294 HB VAL A 20 8.605 -13.756 18.980 1.00 20.00 H +ATOM 295 HG11 VAL A 20 10.598 -15.060 19.643 1.00 20.00 H +ATOM 296 HG12 VAL A 20 9.370 -14.958 20.949 1.00 20.00 H +ATOM 297 HG13 VAL A 20 9.541 -16.469 19.994 1.00 20.00 H +ATOM 298 HG21 VAL A 20 9.929 -14.966 17.294 1.00 20.00 H +ATOM 299 HG22 VAL A 20 8.845 -16.387 17.473 1.00 20.00 H +ATOM 300 HG23 VAL A 20 8.196 -14.837 16.838 1.00 20.00 H +ATOM 301 N THR A 21 6.783 -15.545 21.737 1.00 24.62 N +ATOM 302 CA THR A 21 6.438 -15.149 23.109 1.00 24.78 C +ATOM 303 C THR A 21 7.596 -15.588 23.989 1.00 25.33 C +ATOM 304 O THR A 21 8.017 -16.738 23.862 1.00 27.51 O +ATOM 305 CB THR A 21 5.100 -15.746 23.565 1.00 26.65 C +ATOM 306 CG2 THR A 21 4.717 -15.278 24.951 1.00 26.03 C +ATOM 307 OG1 THR A 21 4.056 -15.385 22.657 1.00 25.63 O +ATOM 308 H THR A 21 7.034 -16.498 21.566 1.00 20.00 H +ATOM 309 HA THR A 21 6.360 -14.053 23.158 1.00 20.00 H +ATOM 310 HB THR A 21 5.204 -16.841 23.586 1.00 20.00 H +ATOM 311 HG1 THR A 21 3.826 -14.472 22.785 1.00 20.00 H +ATOM 312 HG21 THR A 21 3.755 -15.728 25.238 1.00 20.00 H +ATOM 313 HG22 THR A 21 5.493 -15.583 25.668 1.00 20.00 H +ATOM 314 HG23 THR A 21 4.625 -14.182 24.955 1.00 20.00 H +ATOM 315 N CYS A 22 8.057 -14.699 24.848 1.00 27.55 N +ATOM 316 CA CYS A 22 9.053 -15.010 25.895 1.00 31.13 C +ATOM 317 C CYS A 22 8.525 -14.348 27.167 1.00 33.51 C +ATOM 318 O CYS A 22 8.299 -13.102 27.165 1.00 29.86 O +ATOM 319 CB CYS A 22 10.448 -14.587 25.439 1.00 30.68 C +ATOM 320 SG CYS A 22 11.769 -15.161 26.535 1.00 38.29 S +ATOM 321 H CYS A 22 7.713 -13.762 24.787 1.00 20.00 H +ATOM 322 HA CYS A 22 9.064 -16.098 26.057 1.00 20.00 H +ATOM 323 HB2 CYS A 22 10.626 -14.998 24.434 1.00 20.00 H +ATOM 324 HB3 CYS A 22 10.483 -13.488 25.397 1.00 20.00 H +ATOM 325 HG CYS A 22 12.080 -16.307 26.006 1.00 20.00 H +ATOM 326 N GLY A 23 8.206 -15.173 28.165 1.00 35.92 N +ATOM 327 CA GLY A 23 7.473 -14.745 29.366 1.00 38.12 C +ATOM 328 C GLY A 23 6.197 -14.035 28.975 1.00 37.03 C +ATOM 329 O GLY A 23 5.334 -14.663 28.348 1.00 41.01 O +ATOM 330 H GLY A 23 8.479 -16.132 28.093 1.00 20.00 H +ATOM 331 HA2 GLY A 23 7.226 -15.628 29.974 1.00 20.00 H +ATOM 332 HA3 GLY A 23 8.104 -14.061 29.952 1.00 20.00 H +ATOM 333 N THR A 24 6.103 -12.746 29.271 1.00 39.13 N +ATOM 334 CA THR A 24 4.862 -11.959 29.091 1.00 41.32 C +ATOM 335 C THR A 24 4.937 -11.111 27.824 1.00 37.43 C +ATOM 336 O THR A 24 3.915 -10.490 27.512 1.00 40.93 O +ATOM 337 CB THR A 24 4.599 -11.100 30.331 1.00 46.04 C +ATOM 338 CG2 THR A 24 4.327 -11.954 31.549 1.00 50.43 C +ATOM 339 OG1 THR A 24 5.740 -10.272 30.565 1.00 46.13 O +ATOM 340 H THR A 24 6.911 -12.282 29.634 1.00 20.00 H +ATOM 341 HA THR A 24 4.020 -12.658 28.980 1.00 20.00 H +ATOM 342 HB THR A 24 3.717 -10.472 30.138 1.00 20.00 H +ATOM 343 HG1 THR A 24 5.466 -9.364 30.626 1.00 20.00 H +ATOM 344 HG21 THR A 24 4.143 -11.306 32.418 1.00 20.00 H +ATOM 345 HG22 THR A 24 3.443 -12.582 31.366 1.00 20.00 H +ATOM 346 HG23 THR A 24 5.198 -12.596 31.748 1.00 20.00 H +ATOM 347 N THR A 25 6.078 -11.067 27.133 1.00 34.77 N +ATOM 348 CA THR A 25 6.269 -10.231 25.913 1.00 31.37 C +ATOM 349 C THR A 25 5.950 -11.063 24.673 1.00 27.95 C +ATOM 350 O THR A 25 6.582 -12.109 24.485 1.00 30.62 O +ATOM 351 CB THR A 25 7.700 -9.701 25.790 1.00 31.73 C +ATOM 352 CG2 THR A 25 7.884 -8.712 24.656 1.00 29.60 C +ATOM 353 OG1 THR A 25 8.027 -9.109 27.044 1.00 30.43 O +ATOM 354 H THR A 25 6.845 -11.624 27.450 1.00 20.00 H +ATOM 355 HA THR A 25 5.579 -9.375 25.950 1.00 20.00 H +ATOM 356 HB THR A 25 8.365 -10.558 25.608 1.00 20.00 H +ATOM 357 HG1 THR A 25 8.917 -8.778 27.016 1.00 20.00 H +ATOM 358 HG21 THR A 25 8.931 -8.376 24.628 1.00 20.00 H +ATOM 359 HG22 THR A 25 7.629 -9.197 23.702 1.00 20.00 H +ATOM 360 HG23 THR A 25 7.225 -7.846 24.814 1.00 20.00 H +ATOM 361 N THR A 26 5.002 -10.621 23.857 1.00 28.49 N +ATOM 362 CA THR A 26 4.727 -11.224 22.523 1.00 27.53 C +ATOM 363 C THR A 26 5.076 -10.203 21.441 1.00 27.28 C +ATOM 364 O THR A 26 4.790 -9.008 21.618 1.00 27.34 O +ATOM 365 CB THR A 26 3.281 -11.720 22.405 1.00 28.70 C +ATOM 366 CG2 THR A 26 2.914 -12.245 21.035 1.00 30.53 C +ATOM 367 OG1 THR A 26 3.186 -12.772 23.362 1.00 32.34 O +ATOM 368 H THR A 26 4.445 -9.845 24.152 1.00 20.00 H +ATOM 369 HA THR A 26 5.391 -12.092 22.393 1.00 20.00 H +ATOM 370 HB THR A 26 2.600 -10.898 22.671 1.00 20.00 H +ATOM 371 HG1 THR A 26 3.152 -12.403 24.237 1.00 20.00 H +ATOM 372 HG21 THR A 26 1.866 -12.578 21.038 1.00 20.00 H +ATOM 373 HG22 THR A 26 3.042 -11.446 20.290 1.00 20.00 H +ATOM 374 HG23 THR A 26 3.567 -13.093 20.780 1.00 20.00 H +ATOM 375 N LEU A 27 5.728 -10.659 20.375 1.00 24.69 N +ATOM 376 CA LEU A 27 5.927 -9.838 19.161 1.00 22.48 C +ATOM 377 C LEU A 27 6.029 -10.805 17.990 1.00 21.50 C +ATOM 378 O LEU A 27 5.754 -12.003 18.204 1.00 20.85 O +ATOM 379 CB LEU A 27 7.160 -8.944 19.338 1.00 22.29 C +ATOM 380 CG LEU A 27 8.416 -9.577 19.920 1.00 22.83 C +ATOM 381 CD1 LEU A 27 8.858 -10.797 19.121 1.00 25.54 C +ATOM 382 CD2 LEU A 27 9.538 -8.554 19.969 1.00 24.04 C +ATOM 383 H LEU A 27 6.096 -11.589 20.395 1.00 20.00 H +ATOM 384 HA LEU A 27 5.048 -9.195 19.011 1.00 20.00 H +ATOM 385 HB2 LEU A 27 7.422 -8.546 18.347 1.00 20.00 H +ATOM 386 HB3 LEU A 27 6.872 -8.115 20.002 1.00 20.00 H +ATOM 387 HG LEU A 27 8.196 -9.899 20.948 1.00 20.00 H +ATOM 388 HD11 LEU A 27 9.766 -11.223 19.573 1.00 20.00 H +ATOM 389 HD12 LEU A 27 8.056 -11.550 19.129 1.00 20.00 H +ATOM 390 HD13 LEU A 27 9.071 -10.499 18.084 1.00 20.00 H +ATOM 391 HD21 LEU A 27 10.441 -9.019 20.391 1.00 20.00 H +ATOM 392 HD22 LEU A 27 9.752 -8.195 18.951 1.00 20.00 H +ATOM 393 HD23 LEU A 27 9.234 -7.706 20.600 1.00 20.00 H +ATOM 394 N ASN A 28 6.388 -10.296 16.817 1.00 20.61 N +ATOM 395 CA ASN A 28 6.384 -11.058 15.546 1.00 20.58 C +ATOM 396 C ASN A 28 7.776 -11.631 15.297 1.00 19.00 C +ATOM 397 O ASN A 28 8.752 -10.971 15.650 1.00 21.15 O +ATOM 398 CB ASN A 28 5.925 -10.193 14.373 1.00 20.12 C +ATOM 399 CG ASN A 28 4.574 -9.578 14.652 1.00 20.71 C +ATOM 400 ND2 ASN A 28 4.570 -8.327 15.083 1.00 20.31 N +ATOM 401 OD1 ASN A 28 3.561 -10.260 14.514 1.00 20.76 O +ATOM 402 H ASN A 28 6.679 -9.340 16.790 1.00 20.00 H +ATOM 403 HA ASN A 28 5.682 -11.899 15.644 1.00 20.00 H +ATOM 404 HB2 ASN A 28 6.659 -9.390 14.209 1.00 20.00 H +ATOM 405 HB3 ASN A 28 5.857 -10.818 13.470 1.00 20.00 H +ATOM 406 HD21 ASN A 28 3.706 -7.882 15.319 1.00 20.00 H +ATOM 407 HD22 ASN A 28 5.431 -7.826 15.173 1.00 20.00 H +ATOM 408 N GLY A 29 7.835 -12.808 14.683 1.00 20.18 N +ATOM 409 CA GLY A 29 9.088 -13.365 14.146 1.00 19.72 C +ATOM 410 C GLY A 29 8.955 -13.674 12.669 1.00 20.59 C +ATOM 411 O GLY A 29 7.823 -13.768 12.152 1.00 20.08 O +ATOM 412 H GLY A 29 6.993 -13.338 14.581 1.00 20.00 H +ATOM 413 HA2 GLY A 29 9.897 -12.634 14.289 1.00 20.00 H +ATOM 414 HA3 GLY A 29 9.331 -14.291 14.687 1.00 20.00 H +ATOM 415 N LEU A 30 10.085 -13.859 12.020 1.00 21.06 N +ATOM 416 CA LEU A 30 10.143 -14.196 10.581 1.00 21.33 C +ATOM 417 C LEU A 30 10.734 -15.598 10.455 1.00 20.98 C +ATOM 418 O LEU A 30 11.918 -15.794 10.823 1.00 20.99 O +ATOM 419 CB LEU A 30 10.992 -13.151 9.864 1.00 19.41 C +ATOM 420 CG LEU A 30 11.110 -13.340 8.357 1.00 20.39 C +ATOM 421 CD1 LEU A 30 9.812 -12.972 7.680 1.00 21.03 C +ATOM 422 CD2 LEU A 30 12.254 -12.520 7.812 1.00 21.43 C +ATOM 423 H LEU A 30 10.944 -13.767 12.523 1.00 20.00 H +ATOM 424 HA LEU A 30 9.129 -14.192 10.156 1.00 20.00 H +ATOM 425 HB2 LEU A 30 10.546 -12.163 10.050 1.00 20.00 H +ATOM 426 HB3 LEU A 30 12.005 -13.182 10.292 1.00 20.00 H +ATOM 427 HG LEU A 30 11.317 -14.402 8.158 1.00 20.00 H +ATOM 428 HD11 LEU A 30 9.912 -13.113 6.594 1.00 20.00 H +ATOM 429 HD12 LEU A 30 9.005 -13.615 8.061 1.00 20.00 H +ATOM 430 HD13 LEU A 30 9.573 -11.919 7.893 1.00 20.00 H +ATOM 431 HD21 LEU A 30 12.326 -12.667 6.724 1.00 20.00 H +ATOM 432 HD22 LEU A 30 12.077 -11.456 8.027 1.00 20.00 H +ATOM 433 HD23 LEU A 30 13.193 -12.839 8.288 1.00 20.00 H +ATOM 434 N TRP A 31 9.934 -16.524 9.941 1.00 21.39 N +ATOM 435 CA TRP A 31 10.275 -17.967 9.799 1.00 21.84 C +ATOM 436 C TRP A 31 10.711 -18.264 8.359 1.00 22.49 C +ATOM 437 O TRP A 31 9.870 -18.258 7.403 1.00 21.44 O +ATOM 438 CB TRP A 31 9.093 -18.810 10.282 1.00 22.51 C +ATOM 439 CG TRP A 31 9.271 -20.295 10.268 1.00 24.91 C +ATOM 440 CD1 TRP A 31 10.435 -21.006 10.327 1.00 26.47 C +ATOM 441 CD2 TRP A 31 8.208 -21.264 10.220 1.00 26.61 C +ATOM 442 CE2 TRP A 31 8.813 -22.540 10.259 1.00 26.12 C +ATOM 443 CE3 TRP A 31 6.809 -21.175 10.138 1.00 25.70 C +ATOM 444 NE1 TRP A 31 10.171 -22.349 10.317 1.00 26.72 N +ATOM 445 CZ2 TRP A 31 8.063 -23.714 10.232 1.00 25.51 C +ATOM 446 CZ3 TRP A 31 6.067 -22.336 10.101 1.00 26.34 C +ATOM 447 CH2 TRP A 31 6.691 -23.589 10.134 1.00 26.91 C +ATOM 448 H TRP A 31 9.032 -16.230 9.624 1.00 20.00 H +ATOM 449 HA TRP A 31 11.130 -18.183 10.457 1.00 20.00 H +ATOM 450 HB2 TRP A 31 8.873 -18.511 11.318 1.00 20.00 H +ATOM 451 HB3 TRP A 31 8.231 -18.572 9.641 1.00 20.00 H +ATOM 452 HD1 TRP A 31 11.422 -20.571 10.375 1.00 20.00 H +ATOM 453 HE1 TRP A 31 10.858 -23.075 10.347 1.00 20.00 H +ATOM 454 HE3 TRP A 31 6.322 -20.212 10.104 1.00 20.00 H +ATOM 455 HZ2 TRP A 31 8.536 -24.683 10.286 1.00 20.00 H +ATOM 456 HZ3 TRP A 31 4.990 -22.278 10.046 1.00 20.00 H +ATOM 457 HH2 TRP A 31 6.084 -24.481 10.081 1.00 20.00 H +ATOM 458 N LEU A 32 12.014 -18.464 8.209 1.00 23.60 N +ATOM 459 CA LEU A 32 12.677 -18.797 6.928 1.00 24.17 C +ATOM 460 C LEU A 32 13.528 -20.050 7.139 1.00 23.51 C +ATOM 461 O LEU A 32 14.367 -20.056 8.053 1.00 24.02 O +ATOM 462 CB LEU A 32 13.548 -17.619 6.492 1.00 23.89 C +ATOM 463 CG LEU A 32 12.841 -16.276 6.325 1.00 23.98 C +ATOM 464 CD1 LEU A 32 13.862 -15.196 6.034 1.00 22.31 C +ATOM 465 CD2 LEU A 32 11.807 -16.326 5.217 1.00 23.81 C +ATOM 466 H LEU A 32 12.591 -18.384 9.022 1.00 20.00 H +ATOM 467 HA LEU A 32 11.921 -18.997 6.154 1.00 20.00 H +ATOM 468 HB2 LEU A 32 14.338 -17.490 7.247 1.00 20.00 H +ATOM 469 HB3 LEU A 32 14.004 -17.880 5.525 1.00 20.00 H +ATOM 470 HG LEU A 32 12.331 -16.032 7.269 1.00 20.00 H +ATOM 471 HD11 LEU A 32 13.350 -14.230 5.914 1.00 20.00 H +ATOM 472 HD12 LEU A 32 14.576 -15.132 6.869 1.00 20.00 H +ATOM 473 HD13 LEU A 32 14.402 -15.442 5.108 1.00 20.00 H +ATOM 474 HD21 LEU A 32 11.319 -15.344 5.125 1.00 20.00 H +ATOM 475 HD22 LEU A 32 12.300 -16.581 4.267 1.00 20.00 H +ATOM 476 HD23 LEU A 32 11.052 -17.090 5.455 1.00 20.00 H +ATOM 477 N ASP A 33 13.268 -21.085 6.345 1.00 24.87 N +ATOM 478 CA ASP A 33 13.900 -22.411 6.523 1.00 25.83 C +ATOM 479 C ASP A 33 13.557 -22.855 7.956 1.00 24.48 C +ATOM 480 O ASP A 33 12.380 -22.811 8.324 1.00 26.34 O +ATOM 481 CB ASP A 33 15.377 -22.290 6.120 1.00 26.29 C +ATOM 482 CG ASP A 33 15.562 -21.845 4.671 1.00 28.01 C +ATOM 483 OD1 ASP A 33 14.758 -22.272 3.814 1.00 27.33 O +ATOM 484 OD2 ASP A 33 16.497 -21.049 4.406 1.00 29.05 O1- +ATOM 485 H ASP A 33 12.617 -20.962 5.596 1.00 20.00 H +ATOM 486 HA ASP A 33 13.421 -23.119 5.831 1.00 20.00 H +ATOM 487 HB2 ASP A 33 15.861 -21.554 6.778 1.00 20.00 H +ATOM 488 HB3 ASP A 33 15.858 -23.271 6.250 1.00 20.00 H +ATOM 489 N ASP A 34 14.544 -23.216 8.756 1.00 23.04 N +ATOM 490 CA ASP A 34 14.345 -23.801 10.101 1.00 24.90 C +ATOM 491 C ASP A 34 14.796 -22.792 11.159 1.00 22.57 C +ATOM 492 O ASP A 34 15.218 -23.221 12.242 1.00 25.29 O +ATOM 493 CB ASP A 34 15.038 -25.166 10.183 1.00 25.46 C +ATOM 494 CG ASP A 34 16.554 -25.109 10.086 1.00 27.16 C +ATOM 495 OD1 ASP A 34 17.085 -24.042 9.687 1.00 24.79 O +ATOM 496 OD2 ASP A 34 17.182 -26.127 10.420 1.00 27.51 O1- +ATOM 497 H ASP A 34 15.482 -23.086 8.434 1.00 20.00 H +ATOM 498 HA ASP A 34 13.267 -23.970 10.244 1.00 20.00 H +ATOM 499 HB2 ASP A 34 14.772 -25.629 11.145 1.00 20.00 H +ATOM 500 HB3 ASP A 34 14.664 -25.791 9.359 1.00 20.00 H +ATOM 501 N VAL A 35 14.728 -21.499 10.836 1.00 23.09 N +ATOM 502 CA VAL A 35 15.144 -20.391 11.734 1.00 22.65 C +ATOM 503 C VAL A 35 13.999 -19.372 11.826 1.00 22.62 C +ATOM 504 O VAL A 35 13.373 -19.014 10.789 1.00 21.44 O +ATOM 505 CB VAL A 35 16.478 -19.776 11.266 1.00 23.61 C +ATOM 506 CG1 VAL A 35 16.891 -18.574 12.105 1.00 25.01 C +ATOM 507 CG2 VAL A 35 17.582 -20.825 11.230 1.00 22.92 C +ATOM 508 H VAL A 35 14.374 -21.261 9.932 1.00 20.00 H +ATOM 509 HA VAL A 35 15.304 -20.805 12.741 1.00 20.00 H +ATOM 510 HB VAL A 35 16.328 -19.421 10.236 1.00 20.00 H +ATOM 511 HG11 VAL A 35 17.845 -18.175 11.730 1.00 20.00 H +ATOM 512 HG12 VAL A 35 16.116 -17.796 12.037 1.00 20.00 H +ATOM 513 HG13 VAL A 35 17.009 -18.883 13.154 1.00 20.00 H +ATOM 514 HG21 VAL A 35 18.520 -20.359 10.893 1.00 20.00 H +ATOM 515 HG22 VAL A 35 17.722 -21.245 12.237 1.00 20.00 H +ATOM 516 HG23 VAL A 35 17.301 -21.629 10.534 1.00 20.00 H +ATOM 517 N VAL A 36 13.706 -18.935 13.049 1.00 22.25 N +ATOM 518 CA VAL A 36 12.785 -17.798 13.302 1.00 21.70 C +ATOM 519 C VAL A 36 13.620 -16.617 13.787 1.00 22.28 C +ATOM 520 O VAL A 36 14.285 -16.748 14.849 1.00 20.59 O +ATOM 521 CB VAL A 36 11.705 -18.145 14.330 1.00 21.99 C +ATOM 522 CG1 VAL A 36 10.810 -16.939 14.562 1.00 21.58 C +ATOM 523 CG2 VAL A 36 10.928 -19.379 13.898 1.00 23.49 C +ATOM 524 H VAL A 36 14.125 -19.393 13.833 1.00 20.00 H +ATOM 525 HA VAL A 36 12.293 -17.516 12.359 1.00 20.00 H +ATOM 526 HB VAL A 36 12.209 -18.379 15.279 1.00 20.00 H +ATOM 527 HG11 VAL A 36 10.036 -17.193 15.301 1.00 20.00 H +ATOM 528 HG12 VAL A 36 11.415 -16.101 14.938 1.00 20.00 H +ATOM 529 HG13 VAL A 36 10.332 -16.650 13.615 1.00 20.00 H +ATOM 530 HG21 VAL A 36 10.159 -19.610 14.649 1.00 20.00 H +ATOM 531 HG22 VAL A 36 10.447 -19.188 12.927 1.00 20.00 H +ATOM 532 HG23 VAL A 36 11.617 -20.232 13.804 1.00 20.00 H +ATOM 533 N TYR A 37 13.537 -15.506 13.056 1.00 20.09 N +ATOM 534 CA TYR A 37 14.252 -14.236 13.337 1.00 20.62 C +ATOM 535 C TYR A 37 13.294 -13.295 14.072 1.00 21.48 C +ATOM 536 O TYR A 37 12.148 -13.128 13.649 1.00 23.35 O +ATOM 537 CB TYR A 37 14.765 -13.618 12.034 1.00 22.36 C +ATOM 538 CG TYR A 37 15.672 -14.511 11.234 1.00 22.15 C +ATOM 539 CD1 TYR A 37 15.147 -15.453 10.379 1.00 21.94 C +ATOM 540 CD2 TYR A 37 17.056 -14.413 11.335 1.00 22.41 C +ATOM 541 CE1 TYR A 37 15.967 -16.290 9.646 1.00 24.41 C +ATOM 542 CE2 TYR A 37 17.887 -15.249 10.612 1.00 22.63 C +ATOM 543 CZ TYR A 37 17.339 -16.174 9.747 1.00 23.65 C +ATOM 544 OH TYR A 37 18.124 -17.017 9.027 1.00 26.75 O +ATOM 545 H TYR A 37 12.944 -15.530 12.251 1.00 20.00 H +ATOM 546 HA TYR A 37 15.112 -14.442 13.991 1.00 20.00 H +ATOM 547 HB2 TYR A 37 13.896 -13.363 11.410 1.00 20.00 H +ATOM 548 HB3 TYR A 37 15.319 -12.701 12.284 1.00 20.00 H +ATOM 549 HD1 TYR A 37 14.075 -15.540 10.279 1.00 20.00 H +ATOM 550 HD2 TYR A 37 17.489 -13.671 11.990 1.00 20.00 H +ATOM 551 HE1 TYR A 37 15.535 -17.035 8.994 1.00 20.00 H +ATOM 552 HE2 TYR A 37 18.959 -15.178 10.724 1.00 20.00 H +ATOM 553 HH TYR A 37 18.842 -17.323 9.569 1.00 20.00 H +ATOM 554 N CYS A 38 13.724 -12.722 15.197 1.00 20.13 N +ATOM 555 CA CYS A 38 12.869 -11.781 15.963 1.00 20.59 C +ATOM 556 C CYS A 38 13.741 -10.785 16.717 1.00 20.53 C +ATOM 557 O CYS A 38 14.945 -11.001 16.882 1.00 22.00 O +ATOM 558 CB CYS A 38 11.885 -12.571 16.822 1.00 19.00 C +ATOM 559 SG CYS A 38 12.561 -13.161 18.399 1.00 21.03 S +ATOM 560 H CYS A 38 14.643 -12.931 15.532 1.00 20.00 H +ATOM 561 HA CYS A 38 12.275 -11.206 15.237 1.00 20.00 H +ATOM 562 HB2 CYS A 38 11.023 -11.923 17.039 1.00 20.00 H +ATOM 563 HB3 CYS A 38 11.550 -13.445 16.244 1.00 20.00 H +ATOM 564 HG CYS A 38 12.355 -12.142 19.180 1.00 20.00 H +ATOM 565 N PRO A 39 13.184 -9.615 17.115 1.00 19.33 N +ATOM 566 CA PRO A 39 13.913 -8.662 17.941 1.00 19.39 C +ATOM 567 C PRO A 39 14.277 -9.300 19.289 1.00 21.86 C +ATOM 568 O PRO A 39 13.466 -10.024 19.895 1.00 20.36 O +ATOM 569 CB PRO A 39 12.906 -7.519 18.154 1.00 20.64 C +ATOM 570 CG PRO A 39 11.976 -7.640 16.972 1.00 18.71 C +ATOM 571 CD PRO A 39 11.843 -9.125 16.761 1.00 19.44 C +ATOM 572 HA PRO A 39 14.816 -8.291 17.433 1.00 20.00 H +ATOM 573 HB2 PRO A 39 12.359 -7.649 19.099 1.00 20.00 H +ATOM 574 HB3 PRO A 39 13.414 -6.543 18.156 1.00 20.00 H +ATOM 575 HG2 PRO A 39 10.998 -7.188 17.196 1.00 20.00 H +ATOM 576 HG3 PRO A 39 12.408 -7.156 16.084 1.00 20.00 H +ATOM 577 HD2 PRO A 39 11.598 -9.358 15.714 1.00 20.00 H +ATOM 578 HD3 PRO A 39 11.075 -9.554 17.422 1.00 20.00 H +ATOM 579 N ARG A 40 15.504 -9.053 19.707 1.00 21.67 N +ATOM 580 CA ARG A 40 16.074 -9.645 20.934 1.00 23.19 C +ATOM 581 C ARG A 40 15.349 -9.077 22.151 1.00 23.56 C +ATOM 582 O ARG A 40 15.326 -9.767 23.179 1.00 22.50 O +ATOM 583 CB ARG A 40 17.578 -9.382 20.961 1.00 24.30 C +ATOM 584 CG ARG A 40 17.965 -7.944 21.263 1.00 24.11 C +ATOM 585 CD ARG A 40 19.454 -7.896 21.505 1.00 24.42 C +ATOM 586 NE ARG A 40 19.970 -6.539 21.539 1.00 26.05 N +ATOM 587 CZ ARG A 40 21.224 -6.223 21.843 1.00 28.23 C +ATOM 588 NH1 ARG A 40 22.091 -7.179 22.142 1.00 25.08 N1+ +ATOM 589 NH2 ARG A 40 21.606 -4.955 21.839 1.00 26.79 N +ATOM 590 H ARG A 40 16.075 -8.435 19.167 1.00 20.00 H +ATOM 591 HA ARG A 40 15.914 -10.733 20.913 1.00 20.00 H +ATOM 592 HB2 ARG A 40 18.025 -10.026 21.732 1.00 20.00 H +ATOM 593 HB3 ARG A 40 17.990 -9.648 19.977 1.00 20.00 H +ATOM 594 HG2 ARG A 40 17.706 -7.302 20.408 1.00 20.00 H +ATOM 595 HG3 ARG A 40 17.431 -7.595 22.159 1.00 20.00 H +ATOM 596 HD2 ARG A 40 19.670 -8.380 22.469 1.00 20.00 H +ATOM 597 HD3 ARG A 40 19.960 -8.445 20.698 1.00 20.00 H +ATOM 598 HE ARG A 40 19.340 -5.794 21.319 1.00 20.00 H +ATOM 599 HH11 ARG A 40 23.037 -6.944 22.366 1.00 20.00 H +ATOM 600 HH12 ARG A 40 21.799 -8.136 22.144 1.00 20.00 H +ATOM 601 HH21 ARG A 40 22.551 -4.717 22.062 1.00 20.00 H +ATOM 602 HH22 ARG A 40 20.949 -4.236 21.613 1.00 20.00 H +ATOM 603 N HIS A 41 14.730 -7.897 22.039 1.00 24.23 N +ATOM 604 CA HIS A 41 14.011 -7.282 23.186 1.00 25.46 C +ATOM 605 C HIS A 41 12.743 -8.101 23.503 1.00 25.35 C +ATOM 606 O HIS A 41 12.047 -7.737 24.486 1.00 25.85 O +ATOM 607 CB HIS A 41 13.805 -5.768 22.985 1.00 25.12 C +ATOM 608 CG HIS A 41 12.712 -5.391 22.043 1.00 24.89 C +ATOM 609 CD2 HIS A 41 11.389 -5.636 22.064 1.00 25.82 C +ATOM 610 ND1 HIS A 41 12.953 -4.639 20.902 1.00 27.02 N +ATOM 611 CE1 HIS A 41 11.822 -4.449 20.262 1.00 25.65 C +ATOM 612 NE2 HIS A 41 10.848 -5.044 20.956 1.00 27.48 N +ATOM 613 H HIS A 41 14.751 -7.416 21.162 1.00 20.00 H +ATOM 614 HA HIS A 41 14.667 -7.386 24.062 1.00 20.00 H +ATOM 615 HB2 HIS A 41 13.577 -5.323 23.965 1.00 20.00 H +ATOM 616 HB3 HIS A 41 14.745 -5.346 22.601 1.00 20.00 H +ATOM 617 HD2 HIS A 41 10.854 -6.196 22.816 1.00 20.00 H +ATOM 618 HE1 HIS A 41 11.701 -3.906 19.336 1.00 20.00 H +ATOM 619 HE2 HIS A 41 9.880 -5.055 20.706 1.00 20.00 H +ATOM 620 N VAL A 42 12.503 -9.210 22.779 1.00 23.82 N +ATOM 621 CA VAL A 42 11.432 -10.184 23.150 1.00 23.51 C +ATOM 622 C VAL A 42 11.696 -10.714 24.562 1.00 22.12 C +ATOM 623 O VAL A 42 10.736 -11.192 25.168 1.00 21.22 O +ATOM 624 CB VAL A 42 11.252 -11.357 22.172 1.00 23.54 C +ATOM 625 CG1 VAL A 42 12.378 -12.367 22.223 1.00 22.70 C +ATOM 626 CG2 VAL A 42 9.917 -12.055 22.428 1.00 25.02 C +ATOM 627 H VAL A 42 13.059 -9.388 21.967 1.00 20.00 H +ATOM 628 HA VAL A 42 10.478 -9.637 23.180 1.00 20.00 H +ATOM 629 HB VAL A 42 11.220 -10.939 21.155 1.00 20.00 H +ATOM 630 HG11 VAL A 42 12.182 -13.173 21.500 1.00 20.00 H +ATOM 631 HG12 VAL A 42 13.327 -11.871 21.970 1.00 20.00 H +ATOM 632 HG13 VAL A 42 12.444 -12.791 23.236 1.00 20.00 H +ATOM 633 HG21 VAL A 42 9.799 -12.892 21.723 1.00 20.00 H +ATOM 634 HG22 VAL A 42 9.895 -12.438 23.459 1.00 20.00 H +ATOM 635 HG23 VAL A 42 9.095 -11.338 22.286 1.00 20.00 H +ATOM 636 N ILE A 43 12.952 -10.732 25.002 1.00 21.75 N +ATOM 637 CA ILE A 43 13.356 -11.316 26.318 1.00 22.56 C +ATOM 638 C ILE A 43 13.213 -10.271 27.430 1.00 24.35 C +ATOM 639 O ILE A 43 13.485 -10.606 28.606 1.00 25.92 O +ATOM 640 CB ILE A 43 14.794 -11.874 26.266 1.00 23.12 C +ATOM 641 CG1 ILE A 43 15.841 -10.772 26.077 1.00 23.56 C +ATOM 642 CG2 ILE A 43 14.909 -12.959 25.213 1.00 24.26 C +ATOM 643 CD1 ILE A 43 17.274 -11.270 26.109 1.00 24.20 C +ATOM 644 H ILE A 43 13.663 -10.334 24.422 1.00 20.00 H +ATOM 645 HA ILE A 43 12.679 -12.152 26.549 1.00 20.00 H +ATOM 646 HB ILE A 43 14.991 -12.343 27.241 1.00 20.00 H +ATOM 647 HG12 ILE A 43 15.664 -10.290 25.104 1.00 20.00 H +ATOM 648 HG13 ILE A 43 15.714 -10.032 26.881 1.00 20.00 H +ATOM 649 HG21 ILE A 43 15.940 -13.343 25.192 1.00 20.00 H +ATOM 650 HG22 ILE A 43 14.217 -13.779 25.455 1.00 20.00 H +ATOM 651 HG23 ILE A 43 14.653 -12.542 24.228 1.00 20.00 H +ATOM 652 HD11 ILE A 43 17.961 -10.422 25.967 1.00 20.00 H +ATOM 653 HD12 ILE A 43 17.475 -11.746 27.080 1.00 20.00 H +ATOM 654 HD13 ILE A 43 17.425 -12.003 25.303 1.00 20.00 H +ATOM 655 N CYS A 44 12.812 -9.051 27.103 1.00 27.55 N +ATOM 656 CA CYS A 44 12.753 -7.929 28.062 1.00 28.92 C +ATOM 657 C CYS A 44 11.333 -7.731 28.593 1.00 31.31 C +ATOM 658 O CYS A 44 10.377 -7.914 27.829 1.00 34.81 O +ATOM 659 CB CYS A 44 13.247 -6.657 27.396 1.00 28.37 C +ATOM 660 SG CYS A 44 15.023 -6.750 27.077 1.00 29.09 S +ATOM 661 H CYS A 44 12.535 -8.881 26.157 1.00 20.00 H +ATOM 662 HA CYS A 44 13.412 -8.153 28.914 1.00 20.00 H +ATOM 663 HB2 CYS A 44 12.716 -6.519 26.443 1.00 20.00 H +ATOM 664 HB3 CYS A 44 13.043 -5.801 28.056 1.00 20.00 H +ATOM 665 HG CYS A 44 15.519 -6.618 28.271 1.00 20.00 H +ATOM 666 N THR A 45 11.244 -7.379 29.871 1.00 35.93 N +ATOM 667 CA THR A 45 10.113 -6.643 30.490 1.00 41.20 C +ATOM 668 C THR A 45 10.293 -5.172 30.098 1.00 45.65 C +ATOM 669 O THR A 45 11.458 -4.771 29.941 1.00 45.77 O +ATOM 670 CB THR A 45 10.122 -6.881 32.006 1.00 43.05 C +ATOM 671 CG2 THR A 45 10.346 -8.336 32.364 1.00 45.28 C +ATOM 672 OG1 THR A 45 11.154 -6.105 32.619 1.00 42.76 O +ATOM 673 H THR A 45 12.005 -7.632 30.468 1.00 20.00 H +ATOM 674 HA THR A 45 9.162 -7.010 30.076 1.00 20.00 H +ATOM 675 HB THR A 45 9.145 -6.573 32.406 1.00 20.00 H +ATOM 676 HG1 THR A 45 11.239 -6.355 33.532 1.00 20.00 H +ATOM 677 HG21 THR A 45 10.343 -8.450 33.458 1.00 20.00 H +ATOM 678 HG22 THR A 45 9.542 -8.948 31.930 1.00 20.00 H +ATOM 679 HG23 THR A 45 11.316 -8.667 31.964 1.00 20.00 H +ATOM 680 N SER A 46 9.229 -4.381 29.937 1.00 48.74 N +ATOM 681 CA SER A 46 9.353 -2.931 29.607 1.00 53.49 C +ATOM 682 C SER A 46 10.191 -2.222 30.683 1.00 56.02 C +ATOM 683 O SER A 46 10.701 -1.121 30.396 1.00 59.16 O +ATOM 684 CB SER A 46 8.018 -2.278 29.456 1.00 54.86 C +ATOM 685 OG SER A 46 7.315 -2.354 30.682 1.00 54.56 O +ATOM 686 H SER A 46 8.316 -4.775 30.041 1.00 20.00 H +ATOM 687 HA SER A 46 9.890 -2.840 28.651 1.00 20.00 H +ATOM 688 HB2 SER A 46 8.155 -1.223 29.177 1.00 20.00 H +ATOM 689 HB3 SER A 46 7.444 -2.793 28.672 1.00 20.00 H +ATOM 690 HG SER A 46 7.718 -3.010 31.239 1.00 20.00 H +ATOM 691 N GLU A 47 10.319 -2.833 31.870 1.00 58.15 N +ATOM 692 CA GLU A 47 11.231 -2.400 32.968 1.00 59.33 C +ATOM 693 C GLU A 47 12.684 -2.626 32.538 1.00 52.77 C +ATOM 694 O GLU A 47 13.473 -1.681 32.650 1.00 54.54 O +ATOM 695 CB GLU A 47 10.956 -3.162 34.266 1.00 64.46 C +ATOM 696 CG GLU A 47 9.481 -3.260 34.614 1.00 71.11 C +ATOM 697 CD GLU A 47 8.777 -4.481 34.042 1.00 72.52 C +ATOM 698 OE1 GLU A 47 8.161 -4.347 32.963 1.00 71.21 O +ATOM 699 OE2 GLU A 47 8.848 -5.562 34.674 1.00 71.98 O1- +ATOM 700 H GLU A 47 9.758 -3.645 32.032 1.00 20.00 H +ATOM 701 HA GLU A 47 11.084 -1.326 33.154 1.00 20.00 H +ATOM 702 HB2 GLU A 47 11.357 -4.181 34.162 1.00 20.00 H +ATOM 703 HB3 GLU A 47 11.474 -2.646 35.088 1.00 20.00 H +ATOM 704 HG2 GLU A 47 9.388 -3.292 35.710 1.00 20.00 H +ATOM 705 HG3 GLU A 47 8.977 -2.361 34.229 1.00 20.00 H +ATOM 706 N ASP A 48 13.010 -3.832 32.060 1.00 49.70 N +ATOM 707 CA ASP A 48 14.329 -4.174 31.457 1.00 47.54 C +ATOM 708 C ASP A 48 14.736 -3.104 30.438 1.00 43.28 C +ATOM 709 O ASP A 48 15.931 -2.769 30.417 1.00 41.70 O +ATOM 710 CB ASP A 48 14.330 -5.538 30.756 1.00 47.29 C +ATOM 711 CG ASP A 48 14.032 -6.723 31.660 1.00 49.87 C +ATOM 712 OD1 ASP A 48 14.154 -6.571 32.888 1.00 47.77 O +ATOM 713 OD2 ASP A 48 13.675 -7.785 31.129 1.00 51.71 O1- +ATOM 714 H ASP A 48 12.320 -4.554 32.111 1.00 20.00 H +ATOM 715 HA ASP A 48 15.087 -4.196 32.254 1.00 20.00 H +ATOM 716 HB2 ASP A 48 13.569 -5.514 29.962 1.00 20.00 H +ATOM 717 HB3 ASP A 48 15.323 -5.691 30.308 1.00 20.00 H +ATOM 718 N MET A 49 13.793 -2.586 29.636 1.00 44.30 N +ATOM 719 CA MET A 49 14.087 -1.768 28.421 1.00 43.00 C +ATOM 720 C MET A 49 14.792 -0.455 28.777 1.00 41.09 C +ATOM 721 O MET A 49 15.338 0.178 27.866 1.00 36.79 O +ATOM 722 CB MET A 49 12.811 -1.440 27.641 1.00 44.71 C +ATOM 723 CG MET A 49 12.155 -2.651 27.006 1.00 45.19 C +ATOM 724 SD MET A 49 13.284 -3.676 26.029 1.00 44.49 S +ATOM 725 CE MET A 49 13.981 -2.460 24.914 1.00 39.34 C +ATOM 726 H MET A 49 12.835 -2.758 29.866 1.00 20.00 H +ATOM 727 HA MET A 49 14.752 -2.345 27.762 1.00 20.00 H +ATOM 728 HB2 MET A 49 12.091 -0.978 28.332 1.00 20.00 H +ATOM 729 HB3 MET A 49 13.065 -0.725 26.844 1.00 20.00 H +ATOM 730 HG2 MET A 49 11.729 -3.273 27.807 1.00 20.00 H +ATOM 731 HG3 MET A 49 11.348 -2.300 26.346 1.00 20.00 H +ATOM 732 HE1 MET A 49 14.279 -2.950 23.975 1.00 20.00 H +ATOM 733 HE2 MET A 49 13.230 -1.685 24.701 1.00 20.00 H +ATOM 734 HE3 MET A 49 14.863 -1.997 25.381 1.00 20.00 H +ATOM 735 N LEU A 50 14.795 -0.047 30.043 1.00 45.12 N +ATOM 736 CA LEU A 50 15.435 1.224 30.463 1.00 47.76 C +ATOM 737 C LEU A 50 16.958 1.083 30.351 1.00 49.09 C +ATOM 738 O LEU A 50 17.608 2.074 29.979 1.00 50.07 O +ATOM 739 CB LEU A 50 14.975 1.592 31.879 1.00 50.85 C +ATOM 740 CG LEU A 50 13.466 1.821 32.043 1.00 54.78 C +ATOM 741 CD1 LEU A 50 13.103 2.088 33.502 1.00 53.94 C +ATOM 742 CD2 LEU A 50 12.963 2.954 31.150 1.00 56.11 C +ATOM 743 H LEU A 50 14.351 -0.616 30.735 1.00 20.00 H +ATOM 744 HA LEU A 50 15.114 2.024 29.780 1.00 20.00 H +ATOM 745 HB2 LEU A 50 15.270 0.775 32.554 1.00 20.00 H +ATOM 746 HB3 LEU A 50 15.493 2.517 32.174 1.00 20.00 H +ATOM 747 HG LEU A 50 12.953 0.898 31.734 1.00 20.00 H +ATOM 748 HD11 LEU A 50 12.018 2.248 33.587 1.00 20.00 H +ATOM 749 HD12 LEU A 50 13.396 1.224 34.117 1.00 20.00 H +ATOM 750 HD13 LEU A 50 13.634 2.985 33.854 1.00 20.00 H +ATOM 751 HD21 LEU A 50 11.881 3.085 31.297 1.00 20.00 H +ATOM 752 HD22 LEU A 50 13.484 3.886 31.412 1.00 20.00 H +ATOM 753 HD23 LEU A 50 13.162 2.707 30.097 1.00 20.00 H +ATOM 754 N ASN A 51 17.502 -0.112 30.593 1.00 48.73 N +ATOM 755 CA ASN A 51 18.965 -0.373 30.545 1.00 48.26 C +ATOM 756 C ASN A 51 19.228 -1.881 30.504 1.00 46.06 C +ATOM 757 O ASN A 51 19.815 -2.451 31.426 1.00 43.70 O +ATOM 758 CB ASN A 51 19.669 0.288 31.735 1.00 50.26 C +ATOM 759 CG ASN A 51 21.175 0.190 31.641 1.00 51.65 C +ATOM 760 ND2 ASN A 51 21.828 0.109 32.789 1.00 55.91 N +ATOM 761 OD1 ASN A 51 21.738 0.178 30.542 1.00 53.18 O +ATOM 762 H ASN A 51 16.893 -0.872 30.819 1.00 20.00 H +ATOM 763 HA ASN A 51 19.370 0.068 29.622 1.00 20.00 H +ATOM 764 HB2 ASN A 51 19.385 1.350 31.768 1.00 20.00 H +ATOM 765 HB3 ASN A 51 19.340 -0.208 32.660 1.00 20.00 H +ATOM 766 HD21 ASN A 51 22.825 0.034 32.793 1.00 20.00 H +ATOM 767 HD22 ASN A 51 21.324 0.123 33.653 1.00 20.00 H +ATOM 768 N PRO A 52 18.821 -2.580 29.423 1.00 39.38 N +ATOM 769 CA PRO A 52 18.916 -4.044 29.381 1.00 38.00 C +ATOM 770 C PRO A 52 20.359 -4.516 29.149 1.00 33.89 C +ATOM 771 O PRO A 52 21.019 -3.867 28.382 1.00 33.32 O +ATOM 772 CB PRO A 52 18.005 -4.404 28.194 1.00 39.94 C +ATOM 773 CG PRO A 52 18.093 -3.189 27.270 1.00 40.10 C +ATOM 774 CD PRO A 52 18.284 -1.997 28.185 1.00 39.03 C +ATOM 775 HA PRO A 52 18.520 -4.490 30.305 1.00 20.00 H +ATOM 776 HB2 PRO A 52 18.368 -5.309 27.684 1.00 20.00 H +ATOM 777 HB3 PRO A 52 16.970 -4.563 28.531 1.00 20.00 H +ATOM 778 HG2 PRO A 52 18.948 -3.288 26.585 1.00 20.00 H +ATOM 779 HG3 PRO A 52 17.166 -3.082 26.687 1.00 20.00 H +ATOM 780 HD2 PRO A 52 18.996 -1.280 27.750 1.00 20.00 H +ATOM 781 HD3 PRO A 52 17.325 -1.492 28.375 1.00 20.00 H +ATOM 782 N ASN A 53 20.817 -5.566 29.850 1.00 34.15 N +ATOM 783 CA ASN A 53 22.045 -6.336 29.504 1.00 33.48 C +ATOM 784 C ASN A 53 21.594 -7.636 28.849 1.00 31.05 C +ATOM 785 O ASN A 53 21.426 -8.645 29.549 1.00 29.96 O +ATOM 786 CB ASN A 53 22.987 -6.610 30.687 1.00 37.59 C +ATOM 787 CG ASN A 53 24.329 -7.169 30.246 1.00 38.07 C +ATOM 788 ND2 ASN A 53 25.412 -6.495 30.604 1.00 40.11 N +ATOM 789 OD1 ASN A 53 24.400 -8.196 29.570 1.00 40.27 O +ATOM 790 H ASN A 53 20.300 -5.850 30.657 1.00 20.00 H +ATOM 791 HA ASN A 53 22.610 -5.762 28.755 1.00 20.00 H +ATOM 792 HB2 ASN A 53 23.158 -5.667 31.227 1.00 20.00 H +ATOM 793 HB3 ASN A 53 22.507 -7.336 31.360 1.00 20.00 H +ATOM 794 HD21 ASN A 53 26.317 -6.817 30.325 1.00 20.00 H +ATOM 795 HD22 ASN A 53 25.325 -5.664 31.153 1.00 20.00 H +ATOM 796 N TYR A 54 21.406 -7.590 27.537 1.00 29.10 N +ATOM 797 CA TYR A 54 20.828 -8.684 26.730 1.00 29.30 C +ATOM 798 C TYR A 54 21.584 -9.982 26.978 1.00 27.09 C +ATOM 799 O TYR A 54 20.924 -11.006 27.152 1.00 25.37 O +ATOM 800 CB TYR A 54 20.789 -8.302 25.250 1.00 28.53 C +ATOM 801 CG TYR A 54 19.743 -7.259 24.969 1.00 26.87 C +ATOM 802 CD1 TYR A 54 18.414 -7.620 24.851 1.00 27.30 C +ATOM 803 CD2 TYR A 54 20.067 -5.917 24.857 1.00 26.47 C +ATOM 804 CE1 TYR A 54 17.434 -6.680 24.594 1.00 25.65 C +ATOM 805 CE2 TYR A 54 19.099 -4.964 24.580 1.00 28.26 C +ATOM 806 CZ TYR A 54 17.769 -5.348 24.465 1.00 27.65 C +ATOM 807 OH TYR A 54 16.780 -4.438 24.229 1.00 27.43 O +ATOM 808 H TYR A 54 21.675 -6.754 27.059 1.00 20.00 H +ATOM 809 HA TYR A 54 19.789 -8.838 27.058 1.00 20.00 H +ATOM 810 HB2 TYR A 54 21.773 -7.907 24.958 1.00 20.00 H +ATOM 811 HB3 TYR A 54 20.564 -9.200 24.656 1.00 20.00 H +ATOM 812 HD1 TYR A 54 18.136 -8.658 24.962 1.00 20.00 H +ATOM 813 HD2 TYR A 54 21.093 -5.607 24.988 1.00 20.00 H +ATOM 814 HE1 TYR A 54 16.404 -6.989 24.494 1.00 20.00 H +ATOM 815 HE2 TYR A 54 19.378 -3.928 24.454 1.00 20.00 H +ATOM 816 HH TYR A 54 17.161 -3.637 23.889 1.00 20.00 H +ATOM 817 N GLU A 55 22.908 -9.942 27.022 1.00 28.75 N +ATOM 818 CA GLU A 55 23.709 -11.171 27.247 1.00 32.95 C +ATOM 819 C GLU A 55 23.272 -11.794 28.577 1.00 30.80 C +ATOM 820 O GLU A 55 23.080 -13.013 28.603 1.00 31.62 O +ATOM 821 CB GLU A 55 25.212 -10.885 27.240 1.00 36.09 C +ATOM 822 CG GLU A 55 25.804 -10.769 25.845 1.00 39.73 C +ATOM 823 CD GLU A 55 25.824 -12.019 24.965 1.00 43.68 C +ATOM 824 OE1 GLU A 55 25.571 -13.144 25.466 1.00 45.18 O +ATOM 825 OE2 GLU A 55 26.070 -11.856 23.749 1.00 48.22 O1- +ATOM 826 H GLU A 55 23.376 -9.067 26.901 1.00 20.00 H +ATOM 827 HA GLU A 55 23.491 -11.889 26.443 1.00 20.00 H +ATOM 828 HB2 GLU A 55 25.388 -9.939 27.772 1.00 20.00 H +ATOM 829 HB3 GLU A 55 25.724 -11.703 27.768 1.00 20.00 H +ATOM 830 HG2 GLU A 55 25.228 -10.001 25.308 1.00 20.00 H +ATOM 831 HG3 GLU A 55 26.845 -10.433 25.959 1.00 20.00 H +ATOM 832 N ASP A 56 23.090 -10.972 29.614 1.00 31.91 N +ATOM 833 CA ASP A 56 22.786 -11.442 30.985 1.00 31.40 C +ATOM 834 C ASP A 56 21.342 -11.950 31.002 1.00 31.91 C +ATOM 835 O ASP A 56 21.123 -13.046 31.546 1.00 27.74 O +ATOM 836 CB ASP A 56 23.095 -10.362 32.028 1.00 34.11 C +ATOM 837 CG ASP A 56 24.584 -10.175 32.304 1.00 34.66 C +ATOM 838 OD1 ASP A 56 25.400 -11.008 31.838 1.00 32.93 O +ATOM 839 OD2 ASP A 56 24.924 -9.184 32.973 1.00 36.71 O1- +ATOM 840 H ASP A 56 23.163 -9.987 29.456 1.00 20.00 H +ATOM 841 HA ASP A 56 23.438 -12.301 31.201 1.00 20.00 H +ATOM 842 HB2 ASP A 56 22.687 -9.406 31.668 1.00 20.00 H +ATOM 843 HB3 ASP A 56 22.601 -10.640 32.971 1.00 20.00 H +ATOM 844 N LEU A 57 20.412 -11.212 30.382 1.00 33.82 N +ATOM 845 CA LEU A 57 18.971 -11.587 30.292 1.00 32.75 C +ATOM 846 C LEU A 57 18.834 -12.923 29.559 1.00 33.48 C +ATOM 847 O LEU A 57 17.952 -13.730 29.929 1.00 33.05 O +ATOM 848 CB LEU A 57 18.186 -10.489 29.567 1.00 31.78 C +ATOM 849 CG LEU A 57 18.023 -9.166 30.322 1.00 33.11 C +ATOM 850 CD1 LEU A 57 17.168 -8.201 29.515 1.00 32.09 C +ATOM 851 CD2 LEU A 57 17.413 -9.378 31.705 1.00 32.46 C +ATOM 852 H LEU A 57 20.702 -10.356 29.953 1.00 20.00 H +ATOM 853 HA LEU A 57 18.563 -11.699 31.307 1.00 20.00 H +ATOM 854 HB2 LEU A 57 18.704 -10.274 28.621 1.00 20.00 H +ATOM 855 HB3 LEU A 57 17.180 -10.880 29.354 1.00 20.00 H +ATOM 856 HG LEU A 57 19.020 -8.719 30.450 1.00 20.00 H +ATOM 857 HD11 LEU A 57 17.059 -7.256 30.068 1.00 20.00 H +ATOM 858 HD12 LEU A 57 17.651 -8.005 28.546 1.00 20.00 H +ATOM 859 HD13 LEU A 57 16.175 -8.644 29.347 1.00 20.00 H +ATOM 860 HD21 LEU A 57 17.312 -8.408 32.214 1.00 20.00 H +ATOM 861 HD22 LEU A 57 16.421 -9.842 31.601 1.00 20.00 H +ATOM 862 HD23 LEU A 57 18.066 -10.037 32.297 1.00 20.00 H +ATOM 863 N LEU A 58 19.678 -13.162 28.559 1.00 35.18 N +ATOM 864 CA LEU A 58 19.550 -14.353 27.681 1.00 36.20 C +ATOM 865 C LEU A 58 20.071 -15.608 28.400 1.00 35.52 C +ATOM 866 O LEU A 58 19.494 -16.668 28.156 1.00 33.63 O +ATOM 867 CB LEU A 58 20.271 -14.073 26.356 1.00 37.39 C +ATOM 868 CG LEU A 58 20.045 -15.074 25.226 1.00 35.84 C +ATOM 869 CD1 LEU A 58 18.570 -15.210 24.883 1.00 35.84 C +ATOM 870 CD2 LEU A 58 20.848 -14.658 23.994 1.00 36.84 C +ATOM 871 H LEU A 58 20.424 -12.518 28.393 1.00 20.00 H +ATOM 872 HA LEU A 58 18.484 -14.510 27.459 1.00 20.00 H +ATOM 873 HB2 LEU A 58 19.940 -13.087 25.999 1.00 20.00 H +ATOM 874 HB3 LEU A 58 21.351 -14.044 26.564 1.00 20.00 H +ATOM 875 HG LEU A 58 20.413 -16.056 25.559 1.00 20.00 H +ATOM 876 HD11 LEU A 58 18.448 -15.938 24.067 1.00 20.00 H +ATOM 877 HD12 LEU A 58 18.018 -15.557 25.769 1.00 20.00 H +ATOM 878 HD13 LEU A 58 18.176 -14.233 24.565 1.00 20.00 H +ATOM 879 HD21 LEU A 58 20.680 -15.383 23.184 1.00 20.00 H +ATOM 880 HD22 LEU A 58 20.523 -13.660 23.665 1.00 20.00 H +ATOM 881 HD23 LEU A 58 21.918 -14.631 24.246 1.00 20.00 H +ATOM 882 N ILE A 59 21.082 -15.502 29.279 1.00 35.19 N +ATOM 883 CA ILE A 59 21.583 -16.645 30.102 1.00 34.68 C +ATOM 884 C ILE A 59 20.389 -17.308 30.797 1.00 32.65 C +ATOM 885 O ILE A 59 20.389 -18.524 30.908 1.00 33.98 O +ATOM 886 CB ILE A 59 22.650 -16.218 31.131 1.00 36.10 C +ATOM 887 CG1 ILE A 59 23.959 -15.789 30.470 1.00 39.28 C +ATOM 888 CG2 ILE A 59 22.901 -17.328 32.144 1.00 37.27 C +ATOM 889 CD1 ILE A 59 24.951 -15.153 31.442 1.00 42.56 C +ATOM 890 H ILE A 59 21.523 -14.611 29.388 1.00 20.00 H +ATOM 891 HA ILE A 59 22.040 -17.386 29.429 1.00 20.00 H +ATOM 892 HB ILE A 59 22.253 -15.350 31.678 1.00 20.00 H +ATOM 893 HG12 ILE A 59 24.430 -16.676 30.022 1.00 20.00 H +ATOM 894 HG13 ILE A 59 23.728 -15.059 29.681 1.00 20.00 H +ATOM 895 HG21 ILE A 59 23.664 -17.001 32.866 1.00 20.00 H +ATOM 896 HG22 ILE A 59 21.966 -17.556 32.677 1.00 20.00 H +ATOM 897 HG23 ILE A 59 23.254 -18.229 31.621 1.00 20.00 H +ATOM 898 HD11 ILE A 59 25.866 -14.870 30.900 1.00 20.00 H +ATOM 899 HD12 ILE A 59 24.500 -14.257 31.892 1.00 20.00 H +ATOM 900 HD13 ILE A 59 25.202 -15.874 32.234 1.00 20.00 H +ATOM 901 N ARG A 60 19.398 -16.531 31.221 1.00 33.85 N +ATOM 902 CA ARG A 60 18.255 -17.016 32.036 1.00 36.53 C +ATOM 903 C ARG A 60 17.232 -17.734 31.146 1.00 36.17 C +ATOM 904 O ARG A 60 16.293 -18.316 31.696 1.00 37.59 O +ATOM 905 CB ARG A 60 17.596 -15.839 32.762 1.00 40.36 C +ATOM 906 CG ARG A 60 18.549 -14.995 33.597 1.00 44.15 C +ATOM 907 CD ARG A 60 19.173 -15.756 34.754 1.00 47.74 C +ATOM 908 NE ARG A 60 20.519 -15.269 35.026 1.00 55.39 N +ATOM 909 CZ ARG A 60 21.489 -15.952 35.641 1.00 59.11 C +ATOM 910 NH1 ARG A 60 22.672 -15.387 35.816 1.00 62.21 N1+ +ATOM 911 NH2 ARG A 60 21.297 -17.187 36.076 1.00 59.46 N +ATOM 912 H ARG A 60 19.423 -15.562 30.977 1.00 20.00 H +ATOM 913 HA ARG A 60 18.625 -17.728 32.788 1.00 20.00 H +ATOM 914 HB2 ARG A 60 17.132 -15.187 32.007 1.00 20.00 H +ATOM 915 HB3 ARG A 60 16.818 -16.239 33.429 1.00 20.00 H +ATOM 916 HG2 ARG A 60 19.356 -14.631 32.944 1.00 20.00 H +ATOM 917 HG3 ARG A 60 17.991 -14.138 34.003 1.00 20.00 H +ATOM 918 HD2 ARG A 60 18.552 -15.621 35.652 1.00 20.00 H +ATOM 919 HD3 ARG A 60 19.221 -16.825 34.499 1.00 20.00 H +ATOM 920 HE ARG A 60 20.736 -14.340 34.725 1.00 20.00 H +ATOM 921 HH11 ARG A 60 23.405 -15.892 36.271 1.00 20.00 H +ATOM 922 HH12 ARG A 60 22.833 -14.454 35.493 1.00 20.00 H +ATOM 923 HH21 ARG A 60 22.041 -17.679 36.529 1.00 20.00 H +ATOM 924 HH22 ARG A 60 20.408 -17.628 35.951 1.00 20.00 H +ATOM 925 N LYS A 61 17.397 -17.682 29.827 1.00 33.10 N +ATOM 926 CA LYS A 61 16.391 -18.174 28.847 1.00 32.87 C +ATOM 927 C LYS A 61 16.884 -19.493 28.255 1.00 32.71 C +ATOM 928 O LYS A 61 18.077 -19.577 27.873 1.00 34.57 O +ATOM 929 CB LYS A 61 16.159 -17.159 27.720 1.00 32.58 C +ATOM 930 CG LYS A 61 15.563 -15.823 28.136 1.00 34.30 C +ATOM 931 CD LYS A 61 14.274 -15.934 28.921 1.00 36.78 C +ATOM 932 CE LYS A 61 13.762 -14.590 29.388 1.00 39.87 C +ATOM 933 NZ LYS A 61 12.566 -14.727 30.254 1.00 42.28 N1+ +ATOM 934 H LYS A 61 18.246 -17.290 29.474 1.00 20.00 H +ATOM 935 HA LYS A 61 15.436 -18.352 29.364 1.00 20.00 H +ATOM 936 HB2 LYS A 61 17.129 -16.960 27.242 1.00 20.00 H +ATOM 937 HB3 LYS A 61 15.477 -17.618 26.989 1.00 20.00 H +ATOM 938 HG2 LYS A 61 16.301 -15.295 28.758 1.00 20.00 H +ATOM 939 HG3 LYS A 61 15.363 -15.237 27.227 1.00 20.00 H +ATOM 940 HD2 LYS A 61 13.510 -16.399 28.281 1.00 20.00 H +ATOM 941 HD3 LYS A 61 14.451 -16.569 29.801 1.00 20.00 H +ATOM 942 HE2 LYS A 61 14.557 -14.084 29.956 1.00 20.00 H +ATOM 943 HE3 LYS A 61 13.497 -13.985 28.509 1.00 20.00 H +ATOM 944 HZ1 LYS A 61 12.257 -13.821 30.542 1.00 20.00 H +ATOM 945 HZ2 LYS A 61 11.836 -15.181 29.744 1.00 20.00 H +ATOM 946 HZ3 LYS A 61 12.799 -15.272 31.060 1.00 20.00 H +ATOM 947 N SER A 62 15.986 -20.472 28.163 1.00 30.95 N +ATOM 948 CA SER A 62 16.228 -21.768 27.491 1.00 29.26 C +ATOM 949 C SER A 62 15.358 -21.814 26.236 1.00 26.90 C +ATOM 950 O SER A 62 14.429 -21.015 26.143 1.00 24.54 O +ATOM 951 CB SER A 62 15.945 -22.917 28.428 1.00 29.51 C +ATOM 952 OG SER A 62 16.817 -22.885 29.561 1.00 32.58 O +ATOM 953 H SER A 62 15.088 -20.321 28.576 1.00 20.00 H +ATOM 954 HA SER A 62 17.283 -21.819 27.183 1.00 20.00 H +ATOM 955 HB2 SER A 62 14.903 -22.850 28.775 1.00 20.00 H +ATOM 956 HB3 SER A 62 16.091 -23.865 27.889 1.00 20.00 H +ATOM 957 HG SER A 62 16.850 -22.002 29.911 1.00 20.00 H +ATOM 958 N ASN A 63 15.649 -22.745 25.330 1.00 27.46 N +ATOM 959 CA ASN A 63 14.855 -22.995 24.096 1.00 27.54 C +ATOM 960 C ASN A 63 13.352 -23.087 24.410 1.00 27.46 C +ATOM 961 O ASN A 63 12.559 -22.582 23.593 1.00 26.08 O +ATOM 962 CB ASN A 63 15.244 -24.308 23.420 1.00 27.08 C +ATOM 963 CG ASN A 63 16.635 -24.329 22.820 1.00 29.34 C +ATOM 964 ND2 ASN A 63 17.185 -25.524 22.659 1.00 30.58 N +ATOM 965 OD1 ASN A 63 17.175 -23.296 22.434 1.00 28.16 O +ATOM 966 H ASN A 63 16.455 -23.315 25.489 1.00 20.00 H +ATOM 967 HA ASN A 63 15.016 -22.170 23.387 1.00 20.00 H +ATOM 968 HB2 ASN A 63 15.184 -25.110 24.171 1.00 20.00 H +ATOM 969 HB3 ASN A 63 14.521 -24.505 22.614 1.00 20.00 H +ATOM 970 HD21 ASN A 63 18.074 -25.609 22.208 1.00 20.00 H +ATOM 971 HD22 ASN A 63 16.711 -26.341 22.988 1.00 20.00 H +ATOM 972 N HIS A 64 12.964 -23.781 25.490 1.00 25.03 N +ATOM 973 CA HIS A 64 11.539 -24.008 25.861 1.00 25.92 C +ATOM 974 C HIS A 64 10.896 -22.711 26.385 1.00 26.30 C +ATOM 975 O HIS A 64 9.659 -22.683 26.523 1.00 27.12 O +ATOM 976 CB HIS A 64 11.400 -25.178 26.841 1.00 25.19 C +ATOM 977 CG HIS A 64 11.941 -24.900 28.200 1.00 24.01 C +ATOM 978 CD2 HIS A 64 11.421 -24.267 29.267 1.00 24.97 C +ATOM 979 ND1 HIS A 64 13.185 -25.311 28.582 1.00 27.37 N +ATOM 980 CE1 HIS A 64 13.402 -24.959 29.836 1.00 25.73 C +ATOM 981 NE2 HIS A 64 12.360 -24.307 30.267 1.00 24.59 N +ATOM 982 H HIS A 64 13.672 -24.169 26.080 1.00 20.00 H +ATOM 983 HA HIS A 64 10.998 -24.288 24.945 1.00 20.00 H +ATOM 984 HB2 HIS A 64 10.332 -25.423 26.938 1.00 20.00 H +ATOM 985 HB3 HIS A 64 11.938 -26.043 26.425 1.00 20.00 H +ATOM 986 HD1 HIS A 64 13.833 -25.803 28.001 1.00 20.00 H +ATOM 987 HD2 HIS A 64 10.444 -23.811 29.326 1.00 20.00 H +ATOM 988 HE1 HIS A 64 14.293 -25.175 30.407 1.00 20.00 H +ATOM 989 HE2 HIS A 64 12.261 -23.903 31.176 1.00 20.00 H +ATOM 990 N ASN A 65 11.674 -21.657 26.632 1.00 25.22 N +ATOM 991 CA ASN A 65 11.111 -20.345 27.063 1.00 27.05 C +ATOM 992 C ASN A 65 10.639 -19.541 25.847 1.00 25.85 C +ATOM 993 O ASN A 65 9.939 -18.546 26.038 1.00 26.34 O +ATOM 994 CB ASN A 65 12.126 -19.535 27.859 1.00 27.40 C +ATOM 995 CG ASN A 65 12.436 -20.166 29.196 1.00 28.15 C +ATOM 996 ND2 ASN A 65 11.408 -20.590 29.921 1.00 26.63 N +ATOM 997 OD1 ASN A 65 13.601 -20.284 29.551 1.00 29.77 O +ATOM 998 H ASN A 65 12.664 -21.749 26.525 1.00 20.00 H +ATOM 999 HA ASN A 65 10.240 -20.532 27.708 1.00 20.00 H +ATOM 1000 HB2 ASN A 65 13.057 -19.463 27.277 1.00 20.00 H +ATOM 1001 HB3 ASN A 65 11.720 -18.527 28.029 1.00 20.00 H +ATOM 1002 HD21 ASN A 65 11.567 -21.031 30.804 1.00 20.00 H +ATOM 1003 HD22 ASN A 65 10.474 -20.469 29.584 1.00 20.00 H +ATOM 1004 N PHE A 66 11.005 -19.959 24.641 1.00 27.76 N +ATOM 1005 CA PHE A 66 10.659 -19.236 23.396 1.00 28.02 C +ATOM 1006 C PHE A 66 9.493 -19.964 22.743 1.00 26.24 C +ATOM 1007 O PHE A 66 9.708 -20.994 22.112 1.00 30.41 O +ATOM 1008 CB PHE A 66 11.888 -19.095 22.497 1.00 29.17 C +ATOM 1009 CG PHE A 66 12.990 -18.279 23.120 1.00 30.39 C +ATOM 1010 CD1 PHE A 66 12.941 -16.892 23.102 1.00 32.42 C +ATOM 1011 CD2 PHE A 66 14.074 -18.900 23.723 1.00 30.33 C +ATOM 1012 CE1 PHE A 66 13.954 -16.142 23.677 1.00 33.27 C +ATOM 1013 CE2 PHE A 66 15.095 -18.147 24.282 1.00 31.56 C +ATOM 1014 CZ PHE A 66 15.024 -16.769 24.268 1.00 31.17 C +ATOM 1015 H PHE A 66 11.539 -20.801 24.570 1.00 20.00 H +ATOM 1016 HA PHE A 66 10.320 -18.225 23.664 1.00 20.00 H +ATOM 1017 HB2 PHE A 66 12.278 -20.100 22.279 1.00 20.00 H +ATOM 1018 HB3 PHE A 66 11.581 -18.609 21.559 1.00 20.00 H +ATOM 1019 HD1 PHE A 66 12.105 -16.393 22.635 1.00 20.00 H +ATOM 1020 HD2 PHE A 66 14.123 -19.978 23.757 1.00 20.00 H +ATOM 1021 HE1 PHE A 66 13.902 -15.063 23.661 1.00 20.00 H +ATOM 1022 HE2 PHE A 66 15.946 -18.639 24.729 1.00 20.00 H +ATOM 1023 HZ PHE A 66 15.810 -16.183 24.722 1.00 20.00 H +ATOM 1024 N LEU A 67 8.291 -19.433 22.937 1.00 27.08 N +ATOM 1025 CA LEU A 67 7.031 -20.017 22.434 1.00 27.32 C +ATOM 1026 C LEU A 67 6.791 -19.445 21.044 1.00 27.04 C +ATOM 1027 O LEU A 67 6.594 -18.215 20.926 1.00 25.39 O +ATOM 1028 CB LEU A 67 5.901 -19.678 23.406 1.00 31.46 C +ATOM 1029 CG LEU A 67 6.104 -20.210 24.824 1.00 33.92 C +ATOM 1030 CD1 LEU A 67 5.023 -19.700 25.763 1.00 36.09 C +ATOM 1031 CD2 LEU A 67 6.153 -21.732 24.820 1.00 35.70 C +ATOM 1032 H LEU A 67 8.235 -18.581 23.458 1.00 20.00 H +ATOM 1033 HA LEU A 67 7.129 -21.110 22.363 1.00 20.00 H +ATOM 1034 HB2 LEU A 67 5.811 -18.583 23.459 1.00 20.00 H +ATOM 1035 HB3 LEU A 67 4.967 -20.104 23.010 1.00 20.00 H +ATOM 1036 HG LEU A 67 7.074 -19.840 25.189 1.00 20.00 H +ATOM 1037 HD11 LEU A 67 5.196 -20.099 26.773 1.00 20.00 H +ATOM 1038 HD12 LEU A 67 5.052 -18.601 25.793 1.00 20.00 H +ATOM 1039 HD13 LEU A 67 4.038 -20.031 25.402 1.00 20.00 H +ATOM 1040 HD21 LEU A 67 6.299 -22.097 25.847 1.00 20.00 H +ATOM 1041 HD22 LEU A 67 5.207 -22.128 24.421 1.00 20.00 H +ATOM 1042 HD23 LEU A 67 6.988 -22.070 24.188 1.00 20.00 H +ATOM 1043 N VAL A 68 6.873 -20.310 20.037 1.00 25.18 N +ATOM 1044 CA VAL A 68 6.791 -19.911 18.606 1.00 24.27 C +ATOM 1045 C VAL A 68 5.595 -20.630 18.007 1.00 24.47 C +ATOM 1046 O VAL A 68 5.563 -21.893 18.052 1.00 24.79 O +ATOM 1047 CB VAL A 68 8.086 -20.218 17.844 1.00 24.47 C +ATOM 1048 CG1 VAL A 68 7.986 -19.768 16.387 1.00 25.95 C +ATOM 1049 CG2 VAL A 68 9.295 -19.586 18.518 1.00 23.21 C +ATOM 1050 H VAL A 68 6.996 -21.279 20.253 1.00 20.00 H +ATOM 1051 HA VAL A 68 6.608 -18.828 18.550 1.00 20.00 H +ATOM 1052 HB VAL A 68 8.228 -21.309 17.850 1.00 20.00 H +ATOM 1053 HG11 VAL A 68 8.926 -20.000 15.866 1.00 20.00 H +ATOM 1054 HG12 VAL A 68 7.155 -20.296 15.896 1.00 20.00 H +ATOM 1055 HG13 VAL A 68 7.804 -18.684 16.350 1.00 20.00 H +ATOM 1056 HG21 VAL A 68 10.203 -19.827 17.945 1.00 20.00 H +ATOM 1057 HG22 VAL A 68 9.165 -18.494 18.556 1.00 20.00 H +ATOM 1058 HG23 VAL A 68 9.392 -19.979 19.541 1.00 20.00 H +ATOM 1059 N GLN A 69 4.643 -19.836 17.522 1.00 27.19 N +ATOM 1060 CA GLN A 69 3.356 -20.298 16.982 1.00 29.71 C +ATOM 1061 C GLN A 69 3.204 -19.744 15.562 1.00 29.89 C +ATOM 1062 O GLN A 69 3.339 -18.522 15.381 1.00 27.25 O +ATOM 1063 CB GLN A 69 2.260 -19.825 17.928 1.00 33.74 C +ATOM 1064 CG GLN A 69 0.897 -20.412 17.631 1.00 36.11 C +ATOM 1065 CD GLN A 69 -0.063 -20.102 18.753 1.00 37.82 C +ATOM 1066 NE2 GLN A 69 -1.332 -19.950 18.406 1.00 41.76 N +ATOM 1067 OE1 GLN A 69 0.324 -19.991 19.914 1.00 38.01 O +ATOM 1068 H GLN A 69 4.816 -18.851 17.525 1.00 20.00 H +ATOM 1069 HA GLN A 69 3.344 -21.397 16.939 1.00 20.00 H +ATOM 1070 HB2 GLN A 69 2.542 -20.107 18.953 1.00 20.00 H +ATOM 1071 HB3 GLN A 69 2.189 -18.730 17.855 1.00 20.00 H +ATOM 1072 HG2 GLN A 69 0.512 -19.981 16.695 1.00 20.00 H +ATOM 1073 HG3 GLN A 69 0.988 -21.503 17.522 1.00 20.00 H +ATOM 1074 HE21 GLN A 69 -2.018 -19.736 19.101 1.00 20.00 H +ATOM 1075 HE22 GLN A 69 -1.604 -20.049 17.449 1.00 20.00 H +ATOM 1076 N ALA A 70 2.944 -20.630 14.608 1.00 34.55 N +ATOM 1077 CA ALA A 70 2.678 -20.325 13.182 1.00 36.86 C +ATOM 1078 C ALA A 70 1.228 -20.717 12.914 1.00 39.02 C +ATOM 1079 O ALA A 70 0.934 -21.918 12.940 1.00 39.73 O +ATOM 1080 CB ALA A 70 3.633 -21.098 12.310 1.00 36.54 C +ATOM 1081 H ALA A 70 2.926 -21.593 14.877 1.00 20.00 H +ATOM 1082 HA ALA A 70 2.803 -19.247 13.000 1.00 20.00 H +ATOM 1083 HB1 ALA A 70 3.432 -20.869 11.253 1.00 20.00 H +ATOM 1084 HB2 ALA A 70 4.667 -20.814 12.557 1.00 20.00 H +ATOM 1085 HB3 ALA A 70 3.498 -22.176 12.484 1.00 20.00 H +ATOM 1086 N GLY A 71 0.335 -19.745 12.774 1.00 42.73 N +ATOM 1087 CA GLY A 71 -1.107 -20.019 12.864 1.00 43.68 C +ATOM 1088 C GLY A 71 -1.458 -20.536 14.250 1.00 48.73 C +ATOM 1089 O GLY A 71 -1.244 -19.794 15.234 1.00 52.07 O +ATOM 1090 H GLY A 71 0.648 -18.811 12.604 1.00 20.00 H +ATOM 1091 HA2 GLY A 71 -1.666 -19.092 12.670 1.00 20.00 H +ATOM 1092 HA3 GLY A 71 -1.381 -20.776 12.114 1.00 20.00 H +ATOM 1093 N ASN A 72 -1.968 -21.766 14.336 1.00 51.36 N +ATOM 1094 CA ASN A 72 -2.407 -22.390 15.612 1.00 53.54 C +ATOM 1095 C ASN A 72 -1.613 -23.673 15.899 1.00 49.73 C +ATOM 1096 O ASN A 72 -2.099 -24.524 16.688 1.00 53.12 O +ATOM 1097 CB ASN A 72 -3.921 -22.636 15.606 1.00 61.04 C +ATOM 1098 CG ASN A 72 -4.690 -21.474 16.202 1.00 65.88 C +ATOM 1099 ND2 ASN A 72 -5.126 -21.622 17.443 1.00 69.82 N +ATOM 1100 OD1 ASN A 72 -4.869 -20.441 15.557 1.00 70.60 O +ATOM 1101 H ASN A 72 -2.060 -22.298 13.494 1.00 20.00 H +ATOM 1102 HA ASN A 72 -2.193 -21.682 16.427 1.00 20.00 H +ATOM 1103 HB2 ASN A 72 -4.252 -22.785 14.568 1.00 20.00 H +ATOM 1104 HB3 ASN A 72 -4.136 -23.541 16.193 1.00 20.00 H +ATOM 1105 HD21 ASN A 72 -5.622 -20.878 17.891 1.00 20.00 H +ATOM 1106 HD22 ASN A 72 -4.960 -22.478 17.933 1.00 20.00 H +ATOM 1107 N VAL A 73 -0.430 -23.806 15.284 0.38 47.72 N +ATOM 1108 CA VAL A 73 0.491 -24.972 15.444 0.38 46.35 C +ATOM 1109 C VAL A 73 1.813 -24.472 16.039 0.38 41.87 C +ATOM 1110 O VAL A 73 2.409 -23.536 15.469 0.38 38.72 O +ATOM 1111 CB VAL A 73 0.725 -25.703 14.108 0.38 47.40 C +ATOM 1112 CG1 VAL A 73 1.654 -24.918 13.200 0.38 47.26 C +ATOM 1113 CG2 VAL A 73 1.260 -27.113 14.320 0.38 48.28 C +ATOM 1114 H VAL A 73 -0.142 -23.070 14.672 0.38 20.00 H +ATOM 1115 HA VAL A 73 0.041 -25.684 16.151 0.38 20.00 H +ATOM 1116 HB VAL A 73 -0.248 -25.787 13.602 0.38 20.00 H +ATOM 1117 HG11 VAL A 73 1.798 -25.468 12.258 0.38 20.00 H +ATOM 1118 HG12 VAL A 73 1.212 -23.934 12.986 0.38 20.00 H +ATOM 1119 HG13 VAL A 73 2.625 -24.783 13.698 0.38 20.00 H +ATOM 1120 HG21 VAL A 73 1.413 -27.598 13.345 0.38 20.00 H +ATOM 1121 HG22 VAL A 73 2.218 -27.064 14.859 0.38 20.00 H +ATOM 1122 HG23 VAL A 73 0.536 -27.695 14.910 0.38 20.00 H +ATOM 1123 N GLN A 74 2.247 -25.089 17.141 1.00 40.55 N +ATOM 1124 CA GLN A 74 3.452 -24.677 17.884 1.00 34.84 C +ATOM 1125 C GLN A 74 4.696 -25.217 17.176 1.00 31.97 C +ATOM 1126 O GLN A 74 4.720 -26.407 16.822 1.00 31.57 O +ATOM 1127 CB GLN A 74 3.337 -25.201 19.314 1.00 35.20 C +ATOM 1128 CG GLN A 74 4.065 -24.353 20.343 1.00 34.22 C +ATOM 1129 CD GLN A 74 3.387 -23.026 20.589 1.00 36.10 C +ATOM 1130 NE2 GLN A 74 4.073 -22.144 21.303 1.00 37.45 N +ATOM 1131 OE1 GLN A 74 2.252 -22.795 20.164 1.00 37.88 O +ATOM 1132 H GLN A 74 1.727 -25.873 17.481 1.00 20.00 H +ATOM 1133 HA GLN A 74 3.509 -23.579 17.912 1.00 20.00 H +ATOM 1134 HB2 GLN A 74 2.272 -25.235 19.585 1.00 20.00 H +ATOM 1135 HB3 GLN A 74 3.756 -26.218 19.345 1.00 20.00 H +ATOM 1136 HG2 GLN A 74 4.106 -24.909 21.292 1.00 20.00 H +ATOM 1137 HG3 GLN A 74 5.088 -24.165 19.984 1.00 20.00 H +ATOM 1138 HE21 GLN A 74 3.672 -21.253 21.515 1.00 20.00 H +ATOM 1139 HE22 GLN A 74 4.991 -22.370 21.629 1.00 20.00 H +ATOM 1140 N LEU A 75 5.720 -24.382 17.016 1.00 27.76 N +ATOM 1141 CA LEU A 75 7.042 -24.835 16.507 1.00 26.13 C +ATOM 1142 C LEU A 75 7.928 -25.216 17.689 1.00 25.59 C +ATOM 1143 O LEU A 75 7.870 -24.523 18.709 1.00 25.34 O +ATOM 1144 CB LEU A 75 7.698 -23.719 15.697 1.00 28.08 C +ATOM 1145 CG LEU A 75 6.916 -23.227 14.485 1.00 30.27 C +ATOM 1146 CD1 LEU A 75 7.736 -22.210 13.704 1.00 30.39 C +ATOM 1147 CD2 LEU A 75 6.515 -24.392 13.596 1.00 32.79 C +ATOM 1148 H LEU A 75 5.596 -23.417 17.246 1.00 20.00 H +ATOM 1149 HA LEU A 75 6.906 -25.715 15.861 1.00 20.00 H +ATOM 1150 HB2 LEU A 75 7.853 -22.862 16.369 1.00 20.00 H +ATOM 1151 HB3 LEU A 75 8.672 -24.088 15.343 1.00 20.00 H +ATOM 1152 HG LEU A 75 6.001 -22.732 14.842 1.00 20.00 H +ATOM 1153 HD11 LEU A 75 7.160 -21.864 12.833 1.00 20.00 H +ATOM 1154 HD12 LEU A 75 7.970 -21.353 14.352 1.00 20.00 H +ATOM 1155 HD13 LEU A 75 8.671 -22.678 13.362 1.00 20.00 H +ATOM 1156 HD21 LEU A 75 5.953 -24.016 12.729 1.00 20.00 H +ATOM 1157 HD22 LEU A 75 7.418 -24.915 13.248 1.00 20.00 H +ATOM 1158 HD23 LEU A 75 5.884 -25.089 14.167 1.00 20.00 H +ATOM 1159 N ARG A 76 8.702 -26.289 17.537 1.00 26.50 N +ATOM 1160 CA ARG A 76 9.627 -26.794 18.575 1.00 29.17 C +ATOM 1161 C ARG A 76 10.954 -26.064 18.386 1.00 27.95 C +ATOM 1162 O ARG A 76 11.513 -26.185 17.317 1.00 28.54 O +ATOM 1163 CB ARG A 76 9.800 -28.312 18.465 1.00 29.42 C +ATOM 1164 CG ARG A 76 10.535 -28.943 19.643 1.00 29.22 C +ATOM 1165 CD ARG A 76 10.619 -30.459 19.484 1.00 30.97 C +ATOM 1166 NE ARG A 76 9.282 -31.058 19.545 1.00 28.51 N +ATOM 1167 CZ ARG A 76 8.633 -31.312 20.669 1.00 28.06 C +ATOM 1168 NH1 ARG A 76 9.185 -31.011 21.832 1.00 26.94 N1+ +ATOM 1169 NH2 ARG A 76 7.426 -31.852 20.620 1.00 30.63 N +ATOM 1170 H ARG A 76 8.655 -26.783 16.669 1.00 20.00 H +ATOM 1171 HA ARG A 76 9.227 -26.554 19.571 1.00 20.00 H +ATOM 1172 HB2 ARG A 76 8.802 -28.769 18.396 1.00 20.00 H +ATOM 1173 HB3 ARG A 76 10.367 -28.529 17.548 1.00 20.00 H +ATOM 1174 HG2 ARG A 76 11.553 -28.529 19.696 1.00 20.00 H +ATOM 1175 HG3 ARG A 76 9.995 -28.708 20.572 1.00 20.00 H +ATOM 1176 HD2 ARG A 76 11.078 -30.696 18.513 1.00 20.00 H +ATOM 1177 HD3 ARG A 76 11.238 -30.874 20.293 1.00 20.00 H +ATOM 1178 HE ARG A 76 8.832 -31.289 18.682 1.00 20.00 H +ATOM 1179 HH11 ARG A 76 8.690 -31.191 22.682 1.00 20.00 H +ATOM 1180 HH12 ARG A 76 10.098 -30.603 21.862 1.00 20.00 H +ATOM 1181 HH21 ARG A 76 6.925 -32.035 21.466 1.00 20.00 H +ATOM 1182 HH22 ARG A 76 7.014 -32.077 19.737 1.00 20.00 H +ATOM 1183 N VAL A 77 11.421 -25.344 19.404 1.00 29.79 N +ATOM 1184 CA VAL A 77 12.706 -24.589 19.365 1.00 29.11 C +ATOM 1185 C VAL A 77 13.838 -25.500 19.868 1.00 29.68 C +ATOM 1186 O VAL A 77 13.821 -25.873 21.057 1.00 28.42 O +ATOM 1187 CB VAL A 77 12.605 -23.298 20.200 1.00 28.30 C +ATOM 1188 CG1 VAL A 77 13.944 -22.567 20.276 1.00 25.80 C +ATOM 1189 CG2 VAL A 77 11.490 -22.392 19.686 1.00 26.63 C +ATOM 1190 H VAL A 77 10.878 -25.308 20.243 1.00 20.00 H +ATOM 1191 HA VAL A 77 12.924 -24.310 18.324 1.00 20.00 H +ATOM 1192 HB VAL A 77 12.337 -23.596 21.225 1.00 20.00 H +ATOM 1193 HG11 VAL A 77 13.830 -21.654 20.879 1.00 20.00 H +ATOM 1194 HG12 VAL A 77 14.694 -23.223 20.743 1.00 20.00 H +ATOM 1195 HG13 VAL A 77 14.273 -22.298 19.261 1.00 20.00 H +ATOM 1196 HG21 VAL A 77 11.444 -21.481 20.301 1.00 20.00 H +ATOM 1197 HG22 VAL A 77 11.693 -22.118 18.640 1.00 20.00 H +ATOM 1198 HG23 VAL A 77 10.529 -22.924 19.745 1.00 20.00 H +ATOM 1199 N ILE A 78 14.825 -25.763 19.016 1.00 30.59 N +ATOM 1200 CA ILE A 78 15.951 -26.705 19.291 1.00 30.04 C +ATOM 1201 C ILE A 78 17.255 -25.915 19.460 1.00 29.82 C +ATOM 1202 O ILE A 78 18.308 -26.542 19.718 1.00 29.05 O +ATOM 1203 CB ILE A 78 16.013 -27.786 18.190 1.00 32.46 C +ATOM 1204 CG1 ILE A 78 16.148 -27.212 16.777 1.00 33.31 C +ATOM 1205 CG2 ILE A 78 14.792 -28.684 18.281 1.00 31.82 C +ATOM 1206 CD1 ILE A 78 16.435 -28.259 15.710 1.00 32.78 C +ATOM 1207 H ILE A 78 14.812 -25.298 18.131 1.00 20.00 H +ATOM 1208 HA ILE A 78 15.745 -27.215 20.244 1.00 20.00 H +ATOM 1209 HB ILE A 78 16.901 -28.405 18.384 1.00 20.00 H +ATOM 1210 HG12 ILE A 78 15.208 -26.703 16.519 1.00 20.00 H +ATOM 1211 HG13 ILE A 78 16.971 -26.483 16.777 1.00 20.00 H +ATOM 1212 HG21 ILE A 78 14.841 -29.452 17.495 1.00 20.00 H +ATOM 1213 HG22 ILE A 78 14.767 -29.170 19.267 1.00 20.00 H +ATOM 1214 HG23 ILE A 78 13.882 -28.080 18.147 1.00 20.00 H +ATOM 1215 HD11 ILE A 78 16.517 -27.770 14.728 1.00 20.00 H +ATOM 1216 HD12 ILE A 78 17.379 -28.772 15.944 1.00 20.00 H +ATOM 1217 HD13 ILE A 78 15.616 -28.992 15.686 1.00 20.00 H +ATOM 1218 N GLY A 79 17.199 -24.585 19.371 1.00 30.53 N +ATOM 1219 CA GLY A 79 18.407 -23.743 19.427 1.00 31.15 C +ATOM 1220 C GLY A 79 18.071 -22.266 19.437 1.00 30.15 C +ATOM 1221 O GLY A 79 17.102 -21.868 18.790 1.00 26.53 O +ATOM 1222 H GLY A 79 16.308 -24.145 19.263 1.00 20.00 H +ATOM 1223 HA2 GLY A 79 18.967 -23.986 20.342 1.00 20.00 H +ATOM 1224 HA3 GLY A 79 19.031 -23.959 18.547 1.00 20.00 H +ATOM 1225 N HIS A 80 18.849 -21.471 20.162 1.00 27.65 N +ATOM 1226 CA HIS A 80 18.719 -19.997 20.163 1.00 27.15 C +ATOM 1227 C HIS A 80 20.111 -19.366 20.231 1.00 27.46 C +ATOM 1228 O HIS A 80 20.996 -19.877 20.955 1.00 27.59 O +ATOM 1229 CB HIS A 80 17.792 -19.558 21.295 1.00 26.04 C +ATOM 1230 CG HIS A 80 18.395 -19.761 22.638 1.00 27.62 C +ATOM 1231 CD2 HIS A 80 19.185 -18.964 23.382 1.00 27.84 C +ATOM 1232 ND1 HIS A 80 18.191 -20.912 23.384 1.00 29.15 N +ATOM 1233 CE1 HIS A 80 18.843 -20.810 24.527 1.00 27.26 C +ATOM 1234 NE2 HIS A 80 19.443 -19.623 24.555 1.00 27.86 N +ATOM 1235 H HIS A 80 19.556 -21.888 20.734 1.00 20.00 H +ATOM 1236 HA HIS A 80 18.258 -19.689 19.213 1.00 20.00 H +ATOM 1237 HB2 HIS A 80 17.564 -18.489 21.169 1.00 20.00 H +ATOM 1238 HB3 HIS A 80 16.861 -20.141 21.235 1.00 20.00 H +ATOM 1239 HD1 HIS A 80 17.638 -21.695 23.101 1.00 20.00 H +ATOM 1240 HD2 HIS A 80 19.548 -17.985 23.105 1.00 20.00 H +ATOM 1241 HE1 HIS A 80 18.883 -21.559 25.304 1.00 20.00 H +ATOM 1242 HE2 HIS A 80 19.994 -19.269 25.311 1.00 20.00 H +ATOM 1243 N SER A 81 20.287 -18.278 19.496 1.00 28.57 N +ATOM 1244 CA SER A 81 21.516 -17.452 19.511 1.00 28.18 C +ATOM 1245 C SER A 81 21.127 -15.995 19.297 1.00 28.85 C +ATOM 1246 O SER A 81 20.113 -15.736 18.574 1.00 28.73 O +ATOM 1247 CB SER A 81 22.464 -17.919 18.466 1.00 27.33 C +ATOM 1248 OG SER A 81 21.820 -17.948 17.208 1.00 28.14 O +ATOM 1249 H SER A 81 19.542 -17.996 18.892 1.00 20.00 H +ATOM 1250 HA SER A 81 21.997 -17.543 20.496 1.00 20.00 H +ATOM 1251 HB2 SER A 81 23.323 -17.233 18.420 1.00 20.00 H +ATOM 1252 HB3 SER A 81 22.816 -18.930 18.719 1.00 20.00 H +ATOM 1253 HG SER A 81 21.169 -18.640 17.201 1.00 20.00 H +ATOM 1254 N MET A 82 21.894 -15.092 19.900 1.00 26.31 N +ATOM 1255 CA MET A 82 21.805 -13.640 19.646 1.00 27.14 C +ATOM 1256 C MET A 82 22.800 -13.275 18.537 1.00 28.35 C +ATOM 1257 O MET A 82 23.985 -13.572 18.690 1.00 29.52 O +ATOM 1258 CB MET A 82 22.123 -12.863 20.917 1.00 27.49 C +ATOM 1259 CG MET A 82 21.718 -11.424 20.838 1.00 27.25 C +ATOM 1260 SD MET A 82 21.557 -10.694 22.470 1.00 30.33 S +ATOM 1261 CE MET A 82 23.200 -10.967 23.143 1.00 28.21 C +ATOM 1262 H MET A 82 22.570 -15.414 20.563 1.00 20.00 H +ATOM 1263 HA MET A 82 20.789 -13.383 19.312 1.00 20.00 H +ATOM 1264 HB2 MET A 82 21.590 -13.332 21.757 1.00 20.00 H +ATOM 1265 HB3 MET A 82 23.207 -12.913 21.097 1.00 20.00 H +ATOM 1266 HG2 MET A 82 22.481 -10.869 20.272 1.00 20.00 H +ATOM 1267 HG3 MET A 82 20.751 -11.353 20.318 1.00 20.00 H +ATOM 1268 HE1 MET A 82 23.373 -10.276 23.981 1.00 20.00 H +ATOM 1269 HE2 MET A 82 23.282 -12.004 23.500 1.00 20.00 H +ATOM 1270 HE3 MET A 82 23.951 -10.788 22.360 1.00 20.00 H +ATOM 1271 N GLN A 83 22.325 -12.717 17.432 1.00 27.81 N +ATOM 1272 CA GLN A 83 23.194 -12.064 16.414 1.00 27.87 C +ATOM 1273 C GLN A 83 22.885 -10.571 16.442 1.00 26.55 C +ATOM 1274 O GLN A 83 21.760 -10.219 16.071 1.00 26.86 O +ATOM 1275 CB GLN A 83 22.942 -12.626 15.024 1.00 28.46 C +ATOM 1276 CG GLN A 83 23.689 -11.879 13.938 1.00 29.72 C +ATOM 1277 CD GLN A 83 23.483 -12.530 12.595 1.00 32.47 C +ATOM 1278 NE2 GLN A 83 24.361 -12.225 11.652 1.00 33.57 N +ATOM 1279 OE1 GLN A 83 22.532 -13.283 12.398 1.00 33.42 O +ATOM 1280 H GLN A 83 21.338 -12.735 17.275 1.00 20.00 H +ATOM 1281 HA GLN A 83 24.251 -12.217 16.679 1.00 20.00 H +ATOM 1282 HB2 GLN A 83 23.261 -13.679 15.008 1.00 20.00 H +ATOM 1283 HB3 GLN A 83 21.864 -12.567 14.812 1.00 20.00 H +ATOM 1284 HG2 GLN A 83 23.321 -10.843 13.896 1.00 20.00 H +ATOM 1285 HG3 GLN A 83 24.763 -11.877 14.176 1.00 20.00 H +ATOM 1286 HE21 GLN A 83 24.265 -12.612 10.735 1.00 20.00 H +ATOM 1287 HE22 GLN A 83 25.120 -11.607 11.857 1.00 20.00 H +ATOM 1288 N ASN A 84 23.806 -9.749 16.945 1.00 24.40 N +ATOM 1289 CA ASN A 84 23.581 -8.290 17.070 1.00 23.46 C +ATOM 1290 C ASN A 84 22.284 -8.062 17.873 1.00 22.80 C +ATOM 1291 O ASN A 84 22.217 -8.471 19.074 1.00 24.14 O +ATOM 1292 CB ASN A 84 23.624 -7.689 15.662 1.00 21.49 C +ATOM 1293 CG ASN A 84 24.989 -7.873 15.039 1.00 22.20 C +ATOM 1294 ND2 ASN A 84 25.043 -8.210 13.761 1.00 23.07 N +ATOM 1295 OD1 ASN A 84 25.993 -7.747 15.734 1.00 22.90 O +ATOM 1296 H ASN A 84 24.679 -10.130 17.249 1.00 20.00 H +ATOM 1297 HA ASN A 84 24.412 -7.857 17.647 1.00 20.00 H +ATOM 1298 HB2 ASN A 84 22.871 -8.188 15.034 1.00 20.00 H +ATOM 1299 HB3 ASN A 84 23.397 -6.614 15.722 1.00 20.00 H +ATOM 1300 HD21 ASN A 84 25.927 -8.373 13.324 1.00 20.00 H +ATOM 1301 HD22 ASN A 84 24.199 -8.302 13.232 1.00 20.00 H +ATOM 1302 N CYS A 85 21.251 -7.494 17.254 1.00 21.50 N +ATOM 1303 CA CYS A 85 20.014 -7.073 17.964 1.00 23.14 C +ATOM 1304 C CYS A 85 18.841 -8.001 17.637 1.00 23.57 C +ATOM 1305 O CYS A 85 17.729 -7.724 18.129 1.00 23.40 O +ATOM 1306 CB CYS A 85 19.685 -5.610 17.698 1.00 24.25 C +ATOM 1307 SG CYS A 85 20.816 -4.474 18.542 1.00 23.01 S +ATOM 1308 H CYS A 85 21.310 -7.344 16.267 1.00 20.00 H +ATOM 1309 HA CYS A 85 20.205 -7.168 19.043 1.00 20.00 H +ATOM 1310 HB2 CYS A 85 19.746 -5.427 16.615 1.00 20.00 H +ATOM 1311 HB3 CYS A 85 18.661 -5.411 18.047 1.00 20.00 H +ATOM 1312 HG CYS A 85 20.053 -3.970 19.466 1.00 20.00 H +ATOM 1313 N VAL A 86 19.083 -9.109 16.935 1.00 23.42 N +ATOM 1314 CA VAL A 86 18.023 -10.126 16.687 1.00 25.66 C +ATOM 1315 C VAL A 86 18.344 -11.422 17.424 1.00 23.67 C +ATOM 1316 O VAL A 86 19.542 -11.729 17.662 1.00 23.94 O +ATOM 1317 CB VAL A 86 17.772 -10.387 15.188 1.00 25.22 C +ATOM 1318 CG1 VAL A 86 17.406 -9.110 14.465 1.00 27.10 C +ATOM 1319 CG2 VAL A 86 18.932 -11.082 14.512 1.00 28.81 C +ATOM 1320 H VAL A 86 20.000 -9.261 16.566 1.00 20.00 H +ATOM 1321 HA VAL A 86 17.084 -9.737 17.107 1.00 20.00 H +ATOM 1322 HB VAL A 86 16.904 -11.060 15.121 1.00 20.00 H +ATOM 1323 HG11 VAL A 86 17.233 -9.327 13.401 1.00 20.00 H +ATOM 1324 HG12 VAL A 86 16.491 -8.688 14.906 1.00 20.00 H +ATOM 1325 HG13 VAL A 86 18.228 -8.385 14.563 1.00 20.00 H +ATOM 1326 HG21 VAL A 86 18.696 -11.241 13.449 1.00 20.00 H +ATOM 1327 HG22 VAL A 86 19.834 -10.458 14.598 1.00 20.00 H +ATOM 1328 HG23 VAL A 86 19.110 -12.053 14.997 1.00 20.00 H +ATOM 1329 N LEU A 87 17.292 -12.177 17.726 1.00 21.96 N +ATOM 1330 CA LEU A 87 17.416 -13.596 18.118 1.00 25.23 C +ATOM 1331 C LEU A 87 17.117 -14.465 16.906 1.00 24.11 C +ATOM 1332 O LEU A 87 16.180 -14.163 16.160 1.00 21.82 O +ATOM 1333 CB LEU A 87 16.457 -13.944 19.247 1.00 27.01 C +ATOM 1334 CG LEU A 87 16.701 -13.219 20.563 1.00 31.72 C +ATOM 1335 CD1 LEU A 87 15.617 -13.584 21.559 1.00 32.80 C +ATOM 1336 CD2 LEU A 87 18.074 -13.530 21.127 1.00 34.50 C +ATOM 1337 H LEU A 87 16.380 -11.768 17.686 1.00 20.00 H +ATOM 1338 HA LEU A 87 18.445 -13.795 18.452 1.00 20.00 H +ATOM 1339 HB2 LEU A 87 15.437 -13.703 18.912 1.00 20.00 H +ATOM 1340 HB3 LEU A 87 16.535 -15.025 19.436 1.00 20.00 H +ATOM 1341 HG LEU A 87 16.644 -12.137 20.374 1.00 20.00 H +ATOM 1342 HD11 LEU A 87 15.798 -13.058 22.508 1.00 20.00 H +ATOM 1343 HD12 LEU A 87 14.636 -13.289 21.158 1.00 20.00 H +ATOM 1344 HD13 LEU A 87 15.630 -14.670 21.734 1.00 20.00 H +ATOM 1345 HD21 LEU A 87 18.213 -12.990 22.075 1.00 20.00 H +ATOM 1346 HD22 LEU A 87 18.160 -14.612 21.306 1.00 20.00 H +ATOM 1347 HD23 LEU A 87 18.845 -13.214 20.409 1.00 20.00 H +ATOM 1348 N LYS A 88 17.928 -15.496 16.745 1.00 24.47 N +ATOM 1349 CA LYS A 88 17.718 -16.588 15.780 1.00 25.40 C +ATOM 1350 C LYS A 88 17.284 -17.818 16.589 1.00 24.25 C +ATOM 1351 O LYS A 88 18.033 -18.288 17.454 1.00 26.08 O +ATOM 1352 CB LYS A 88 18.986 -16.795 14.958 1.00 27.41 C +ATOM 1353 CG LYS A 88 19.327 -15.641 14.020 1.00 29.59 C +ATOM 1354 CD LYS A 88 20.399 -16.017 13.014 1.00 32.98 C +ATOM 1355 CE LYS A 88 21.698 -16.336 13.714 1.00 34.23 C +ATOM 1356 NZ LYS A 88 22.838 -16.366 12.777 1.00 34.53 N1+ +ATOM 1357 H LYS A 88 18.744 -15.538 17.321 1.00 20.00 H +ATOM 1358 HA LYS A 88 16.900 -16.315 15.097 1.00 20.00 H +ATOM 1359 HB2 LYS A 88 19.827 -16.933 15.653 1.00 20.00 H +ATOM 1360 HB3 LYS A 88 18.858 -17.704 14.352 1.00 20.00 H +ATOM 1361 HG2 LYS A 88 18.418 -15.347 13.475 1.00 20.00 H +ATOM 1362 HG3 LYS A 88 19.686 -14.792 14.620 1.00 20.00 H +ATOM 1363 HD2 LYS A 88 20.068 -16.899 12.446 1.00 20.00 H +ATOM 1364 HD3 LYS A 88 20.558 -15.175 12.324 1.00 20.00 H +ATOM 1365 HE2 LYS A 88 21.887 -15.568 14.479 1.00 20.00 H +ATOM 1366 HE3 LYS A 88 21.609 -17.320 14.197 1.00 20.00 H +ATOM 1367 HZ1 LYS A 88 23.676 -16.580 13.278 1.00 20.00 H +ATOM 1368 HZ2 LYS A 88 22.679 -17.066 12.080 1.00 20.00 H +ATOM 1369 HZ3 LYS A 88 22.931 -15.473 12.337 1.00 20.00 H +ATOM 1370 N LEU A 89 16.053 -18.256 16.380 1.00 22.70 N +ATOM 1371 CA LEU A 89 15.501 -19.442 17.072 1.00 21.56 C +ATOM 1372 C LEU A 89 15.481 -20.583 16.064 1.00 21.95 C +ATOM 1373 O LEU A 89 14.704 -20.481 15.078 1.00 23.32 O +ATOM 1374 CB LEU A 89 14.108 -19.104 17.593 1.00 19.92 C +ATOM 1375 CG LEU A 89 14.022 -17.872 18.474 1.00 19.51 C +ATOM 1376 CD1 LEU A 89 12.571 -17.508 18.746 1.00 20.42 C +ATOM 1377 CD2 LEU A 89 14.764 -18.082 19.771 1.00 19.90 C +ATOM 1378 H LEU A 89 15.473 -17.766 15.729 1.00 20.00 H +ATOM 1379 HA LEU A 89 16.148 -19.716 17.918 1.00 20.00 H +ATOM 1380 HB2 LEU A 89 13.450 -18.947 16.725 1.00 20.00 H +ATOM 1381 HB3 LEU A 89 13.746 -19.964 18.176 1.00 20.00 H +ATOM 1382 HG LEU A 89 14.492 -17.033 17.939 1.00 20.00 H +ATOM 1383 HD11 LEU A 89 12.530 -16.614 19.385 1.00 20.00 H +ATOM 1384 HD12 LEU A 89 12.060 -17.301 17.794 1.00 20.00 H +ATOM 1385 HD13 LEU A 89 12.072 -18.346 19.255 1.00 20.00 H +ATOM 1386 HD21 LEU A 89 14.686 -17.176 20.390 1.00 20.00 H +ATOM 1387 HD22 LEU A 89 14.324 -18.933 20.311 1.00 20.00 H +ATOM 1388 HD23 LEU A 89 15.823 -18.290 19.558 1.00 20.00 H +ATOM 1389 N LYS A 90 16.339 -21.586 16.267 1.00 22.50 N +ATOM 1390 CA LYS A 90 16.340 -22.805 15.430 1.00 25.07 C +ATOM 1391 C LYS A 90 15.116 -23.639 15.808 1.00 22.93 C +ATOM 1392 O LYS A 90 14.954 -23.955 17.006 1.00 21.76 O +ATOM 1393 CB LYS A 90 17.615 -23.642 15.556 1.00 28.39 C +ATOM 1394 CG LYS A 90 17.889 -24.431 14.283 1.00 32.20 C +ATOM 1395 CD LYS A 90 18.751 -25.657 14.447 1.00 41.84 C +ATOM 1396 CE LYS A 90 18.983 -26.370 13.129 1.00 46.39 C +ATOM 1397 NZ LYS A 90 19.780 -27.616 13.282 1.00 52.69 N1+ +ATOM 1398 H LYS A 90 17.003 -21.510 17.010 1.00 20.00 H +ATOM 1399 HA LYS A 90 16.234 -22.506 14.377 1.00 20.00 H +ATOM 1400 HB2 LYS A 90 18.465 -22.972 15.752 1.00 20.00 H +ATOM 1401 HB3 LYS A 90 17.501 -24.344 16.395 1.00 20.00 H +ATOM 1402 HG2 LYS A 90 16.922 -24.751 13.869 1.00 20.00 H +ATOM 1403 HG3 LYS A 90 18.389 -23.759 13.570 1.00 20.00 H +ATOM 1404 HD2 LYS A 90 19.723 -25.354 14.863 1.00 20.00 H +ATOM 1405 HD3 LYS A 90 18.254 -26.350 15.143 1.00 20.00 H +ATOM 1406 HE2 LYS A 90 18.007 -26.628 12.692 1.00 20.00 H +ATOM 1407 HE3 LYS A 90 19.520 -25.690 12.451 1.00 20.00 H +ATOM 1408 HZ1 LYS A 90 19.904 -28.045 12.387 1.00 20.00 H +ATOM 1409 HZ2 LYS A 90 20.674 -27.394 13.671 1.00 20.00 H +ATOM 1410 HZ3 LYS A 90 19.299 -28.247 13.891 1.00 20.00 H +ATOM 1411 N VAL A 91 14.263 -23.937 14.833 1.00 24.10 N +ATOM 1412 CA VAL A 91 13.071 -24.806 15.062 1.00 26.59 C +ATOM 1413 C VAL A 91 13.309 -26.145 14.357 1.00 26.81 C +ATOM 1414 O VAL A 91 14.218 -26.199 13.508 1.00 27.20 O +ATOM 1415 CB VAL A 91 11.761 -24.115 14.641 1.00 25.87 C +ATOM 1416 CG1 VAL A 91 11.419 -22.986 15.600 1.00 27.19 C +ATOM 1417 CG2 VAL A 91 11.776 -23.622 13.210 1.00 25.39 C +ATOM 1418 H VAL A 91 14.425 -23.568 13.918 1.00 20.00 H +ATOM 1419 HA VAL A 91 13.003 -25.009 16.141 1.00 20.00 H +ATOM 1420 HB VAL A 91 10.961 -24.865 14.721 1.00 20.00 H +ATOM 1421 HG11 VAL A 91 10.482 -22.506 15.283 1.00 20.00 H +ATOM 1422 HG12 VAL A 91 11.298 -23.392 16.615 1.00 20.00 H +ATOM 1423 HG13 VAL A 91 12.231 -22.244 15.596 1.00 20.00 H +ATOM 1424 HG21 VAL A 91 10.814 -23.141 12.977 1.00 20.00 H +ATOM 1425 HG22 VAL A 91 12.590 -22.894 13.082 1.00 20.00 H +ATOM 1426 HG23 VAL A 91 11.935 -24.473 12.531 1.00 20.00 H +ATOM 1427 N ASP A 92 12.551 -27.189 14.708 1.00 27.31 N +ATOM 1428 CA ASP A 92 12.782 -28.556 14.163 1.00 28.89 C +ATOM 1429 C ASP A 92 12.124 -28.702 12.781 1.00 29.53 C +ATOM 1430 O ASP A 92 12.317 -29.753 12.144 1.00 31.68 O +ATOM 1431 CB ASP A 92 12.320 -29.636 15.137 1.00 29.85 C +ATOM 1432 CG ASP A 92 10.821 -29.784 15.263 1.00 30.65 C +ATOM 1433 OD1 ASP A 92 10.102 -28.971 14.675 1.00 32.60 O +ATOM 1434 OD2 ASP A 92 10.390 -30.727 15.950 1.00 38.00 O1- +ATOM 1435 H ASP A 92 11.804 -27.047 15.358 1.00 20.00 H +ATOM 1436 HA ASP A 92 13.866 -28.683 14.023 1.00 20.00 H +ATOM 1437 HB2 ASP A 92 12.731 -30.599 14.799 1.00 20.00 H +ATOM 1438 HB3 ASP A 92 12.724 -29.394 16.131 1.00 20.00 H +ATOM 1439 N THR A 93 11.389 -27.695 12.318 1.00 28.28 N +ATOM 1440 CA THR A 93 10.638 -27.775 11.037 1.00 25.98 C +ATOM 1441 C THR A 93 11.006 -26.580 10.154 1.00 28.14 C +ATOM 1442 O THR A 93 10.941 -25.433 10.651 1.00 25.20 O +ATOM 1443 CB THR A 93 9.131 -27.859 11.313 1.00 25.73 C +ATOM 1444 CG2 THR A 93 8.303 -28.131 10.075 1.00 24.22 C +ATOM 1445 OG1 THR A 93 8.906 -28.898 12.271 1.00 25.94 O +ATOM 1446 H THR A 93 11.339 -26.851 12.852 1.00 20.00 H +ATOM 1447 HA THR A 93 10.939 -28.693 10.511 1.00 20.00 H +ATOM 1448 HB THR A 93 8.809 -26.897 11.737 1.00 20.00 H +ATOM 1449 HG1 THR A 93 9.272 -28.641 13.109 1.00 20.00 H +ATOM 1450 HG21 THR A 93 7.238 -28.178 10.348 1.00 20.00 H +ATOM 1451 HG22 THR A 93 8.459 -27.323 9.345 1.00 20.00 H +ATOM 1452 HG23 THR A 93 8.610 -29.090 9.632 1.00 20.00 H +ATOM 1453 N ALA A 94 11.383 -26.850 8.901 1.00 28.21 N +ATOM 1454 CA ALA A 94 11.588 -25.832 7.848 1.00 28.46 C +ATOM 1455 C ALA A 94 10.215 -25.280 7.465 1.00 29.43 C +ATOM 1456 O ALA A 94 9.261 -26.096 7.349 1.00 27.95 O +ATOM 1457 CB ALA A 94 12.314 -26.403 6.652 1.00 30.64 C +ATOM 1458 H ALA A 94 11.537 -27.808 8.658 1.00 20.00 H +ATOM 1459 HA ALA A 94 12.189 -25.008 8.260 1.00 20.00 H +ATOM 1460 HB1 ALA A 94 12.447 -25.617 5.894 1.00 20.00 H +ATOM 1461 HB2 ALA A 94 13.299 -26.779 6.966 1.00 20.00 H +ATOM 1462 HB3 ALA A 94 11.725 -27.228 6.226 1.00 20.00 H +ATOM 1463 N ASN A 95 10.097 -23.950 7.359 1.00 28.79 N +ATOM 1464 CA ASN A 95 8.842 -23.290 6.933 1.00 27.06 C +ATOM 1465 C ASN A 95 8.572 -23.747 5.504 1.00 25.05 C +ATOM 1466 O ASN A 95 9.299 -23.360 4.609 1.00 25.07 O +ATOM 1467 CB ASN A 95 8.938 -21.767 6.968 1.00 26.08 C +ATOM 1468 CG ASN A 95 7.661 -21.059 6.563 1.00 26.57 C +ATOM 1469 ND2 ASN A 95 7.685 -19.738 6.643 1.00 28.05 N +ATOM 1470 OD1 ASN A 95 6.665 -21.678 6.176 1.00 25.39 O +ATOM 1471 H ASN A 95 10.889 -23.379 7.576 1.00 20.00 H +ATOM 1472 HA ASN A 95 8.013 -23.614 7.579 1.00 20.00 H +ATOM 1473 HB2 ASN A 95 9.193 -21.460 7.993 1.00 20.00 H +ATOM 1474 HB3 ASN A 95 9.739 -21.455 6.282 1.00 20.00 H +ATOM 1475 HD21 ASN A 95 6.878 -19.207 6.385 1.00 20.00 H +ATOM 1476 HD22 ASN A 95 8.510 -19.271 6.961 1.00 20.00 H +ATOM 1477 N PRO A 96 7.530 -24.558 5.237 1.00 23.35 N +ATOM 1478 CA PRO A 96 7.260 -25.014 3.871 1.00 25.39 C +ATOM 1479 C PRO A 96 6.933 -23.860 2.916 1.00 25.28 C +ATOM 1480 O PRO A 96 6.929 -24.044 1.709 1.00 25.57 O +ATOM 1481 CB PRO A 96 6.073 -25.977 4.047 1.00 25.15 C +ATOM 1482 CG PRO A 96 5.426 -25.552 5.340 1.00 24.77 C +ATOM 1483 CD PRO A 96 6.576 -25.096 6.214 1.00 24.38 C +ATOM 1484 HA PRO A 96 8.123 -25.573 3.481 1.00 20.00 H +ATOM 1485 HB2 PRO A 96 5.367 -25.880 3.209 1.00 20.00 H +ATOM 1486 HB3 PRO A 96 6.424 -27.018 4.112 1.00 20.00 H +ATOM 1487 HG2 PRO A 96 4.719 -24.727 5.167 1.00 20.00 H +ATOM 1488 HG3 PRO A 96 4.897 -26.397 5.805 1.00 20.00 H +ATOM 1489 HD2 PRO A 96 6.252 -24.319 6.922 1.00 20.00 H +ATOM 1490 HD3 PRO A 96 7.011 -25.940 6.770 1.00 20.00 H +ATOM 1491 N LYS A 97 6.599 -22.698 3.465 1.00 26.70 N +ATOM 1492 CA LYS A 97 6.201 -21.519 2.665 1.00 27.71 C +ATOM 1493 C LYS A 97 7.410 -20.617 2.446 1.00 26.53 C +ATOM 1494 O LYS A 97 7.212 -19.525 1.916 1.00 28.70 O +ATOM 1495 CB LYS A 97 5.056 -20.795 3.363 1.00 28.71 C +ATOM 1496 CG LYS A 97 3.856 -21.684 3.639 1.00 29.59 C +ATOM 1497 CD LYS A 97 2.676 -20.899 4.079 1.00 32.65 C +ATOM 1498 CE LYS A 97 1.471 -21.752 4.402 1.00 35.18 C +ATOM 1499 NZ LYS A 97 0.340 -20.876 4.769 1.00 38.29 N1+ +ATOM 1500 H LYS A 97 6.617 -22.616 4.461 1.00 20.00 H +ATOM 1501 HA LYS A 97 5.844 -21.861 1.682 1.00 20.00 H +ATOM 1502 HB2 LYS A 97 5.426 -20.402 4.321 1.00 20.00 H +ATOM 1503 HB3 LYS A 97 4.731 -19.960 2.725 1.00 20.00 H +ATOM 1504 HG2 LYS A 97 3.598 -22.229 2.719 1.00 20.00 H +ATOM 1505 HG3 LYS A 97 4.120 -22.403 4.429 1.00 20.00 H +ATOM 1506 HD2 LYS A 97 2.952 -20.331 4.980 1.00 20.00 H +ATOM 1507 HD3 LYS A 97 2.403 -20.201 3.274 1.00 20.00 H +ATOM 1508 HE2 LYS A 97 1.200 -22.354 3.522 1.00 20.00 H +ATOM 1509 HE3 LYS A 97 1.708 -22.419 5.244 1.00 20.00 H +ATOM 1510 HZ1 LYS A 97 -0.460 -21.436 4.984 1.00 20.00 H +ATOM 1511 HZ2 LYS A 97 0.588 -20.329 5.569 1.00 20.00 H +ATOM 1512 HZ3 LYS A 97 0.126 -20.269 4.003 1.00 20.00 H +ATOM 1513 N THR A 98 8.615 -21.054 2.826 1.00 28.68 N +ATOM 1514 CA THR A 98 9.849 -20.249 2.652 1.00 26.47 C +ATOM 1515 C THR A 98 9.952 -19.874 1.176 1.00 27.99 C +ATOM 1516 O THR A 98 10.023 -20.740 0.304 1.00 30.01 O +ATOM 1517 CB THR A 98 11.103 -20.967 3.142 1.00 25.54 C +ATOM 1518 CG2 THR A 98 12.343 -20.108 3.044 1.00 24.67 C +ATOM 1519 OG1 THR A 98 10.923 -21.359 4.500 1.00 25.69 O +ATOM 1520 H THR A 98 8.687 -21.959 3.244 1.00 20.00 H +ATOM 1521 HA THR A 98 9.743 -19.320 3.231 1.00 20.00 H +ATOM 1522 HB THR A 98 11.252 -21.861 2.519 1.00 20.00 H +ATOM 1523 HG1 THR A 98 10.823 -22.303 4.547 1.00 20.00 H +ATOM 1524 HG21 THR A 98 13.212 -20.675 3.409 1.00 20.00 H +ATOM 1525 HG22 THR A 98 12.508 -19.820 1.995 1.00 20.00 H +ATOM 1526 HG23 THR A 98 12.212 -19.204 3.656 1.00 20.00 H +ATOM 1527 N PRO A 99 9.954 -18.566 0.854 1.00 27.90 N +ATOM 1528 CA PRO A 99 10.162 -18.118 -0.518 1.00 27.80 C +ATOM 1529 C PRO A 99 11.666 -18.127 -0.777 1.00 25.81 C +ATOM 1530 O PRO A 99 12.408 -18.267 0.167 1.00 26.34 O +ATOM 1531 CB PRO A 99 9.599 -16.694 -0.478 1.00 28.17 C +ATOM 1532 CG PRO A 99 9.950 -16.208 0.921 1.00 28.04 C +ATOM 1533 CD PRO A 99 9.857 -17.438 1.799 1.00 28.94 C +ATOM 1534 HA PRO A 99 9.625 -18.740 -1.249 1.00 20.00 H +ATOM 1535 HB2 PRO A 99 10.074 -16.063 -1.243 1.00 20.00 H +ATOM 1536 HB3 PRO A 99 8.510 -16.698 -0.630 1.00 20.00 H +ATOM 1537 HG2 PRO A 99 10.969 -15.794 0.942 1.00 20.00 H +ATOM 1538 HG3 PRO A 99 9.236 -15.441 1.254 1.00 20.00 H +ATOM 1539 HD2 PRO A 99 8.898 -17.461 2.337 1.00 20.00 H +ATOM 1540 HD3 PRO A 99 10.685 -17.464 2.523 1.00 20.00 H +ATOM 1541 N LYS A 100 12.081 -17.964 -2.026 1.00 29.19 N +ATOM 1542 CA LYS A 100 13.464 -17.513 -2.334 1.00 29.74 C +ATOM 1543 C LYS A 100 13.667 -16.166 -1.645 1.00 27.05 C +ATOM 1544 O LYS A 100 12.773 -15.307 -1.683 1.00 23.65 O +ATOM 1545 CB LYS A 100 13.703 -17.395 -3.835 1.00 34.75 C +ATOM 1546 CG LYS A 100 13.716 -18.736 -4.551 1.00 40.87 C +ATOM 1547 CD LYS A 100 13.930 -18.625 -6.038 1.00 43.33 C +ATOM 1548 CE LYS A 100 13.362 -19.808 -6.792 1.00 45.49 C +ATOM 1549 NZ LYS A 100 13.850 -19.841 -8.191 1.00 47.02 N1+ +ATOM 1550 H LYS A 100 11.449 -18.149 -2.778 1.00 20.00 H +ATOM 1551 HA LYS A 100 14.182 -18.235 -1.917 1.00 20.00 H +ATOM 1552 HB2 LYS A 100 12.903 -16.776 -4.268 1.00 20.00 H +ATOM 1553 HB3 LYS A 100 14.674 -16.904 -3.996 1.00 20.00 H +ATOM 1554 HG2 LYS A 100 14.526 -19.348 -4.128 1.00 20.00 H +ATOM 1555 HG3 LYS A 100 12.751 -19.233 -4.375 1.00 20.00 H +ATOM 1556 HD2 LYS A 100 13.440 -17.708 -6.398 1.00 20.00 H +ATOM 1557 HD3 LYS A 100 15.010 -18.565 -6.236 1.00 20.00 H +ATOM 1558 HE2 LYS A 100 13.666 -20.735 -6.285 1.00 20.00 H +ATOM 1559 HE3 LYS A 100 12.264 -19.736 -6.797 1.00 20.00 H +ATOM 1560 HZ1 LYS A 100 13.559 -20.693 -8.626 1.00 20.00 H +ATOM 1561 HZ2 LYS A 100 13.472 -19.064 -8.694 1.00 20.00 H +ATOM 1562 HZ3 LYS A 100 14.849 -19.788 -8.197 1.00 20.00 H +ATOM 1563 N TYR A 101 14.792 -15.989 -0.981 1.00 27.04 N +ATOM 1564 CA TYR A 101 14.980 -14.783 -0.151 1.00 28.30 C +ATOM 1565 C TYR A 101 16.459 -14.484 0.006 1.00 27.10 C +ATOM 1566 O TYR A 101 17.286 -15.380 -0.180 1.00 26.91 O +ATOM 1567 CB TYR A 101 14.304 -14.983 1.200 1.00 28.22 C +ATOM 1568 CG TYR A 101 15.075 -15.848 2.160 1.00 28.06 C +ATOM 1569 CD1 TYR A 101 16.050 -15.309 2.978 1.00 28.39 C +ATOM 1570 CD2 TYR A 101 14.813 -17.203 2.259 1.00 27.59 C +ATOM 1571 CE1 TYR A 101 16.739 -16.102 3.877 1.00 28.63 C +ATOM 1572 CE2 TYR A 101 15.512 -18.012 3.129 1.00 25.66 C +ATOM 1573 CZ TYR A 101 16.473 -17.460 3.942 1.00 26.59 C +ATOM 1574 OH TYR A 101 17.121 -18.257 4.838 1.00 29.84 O +ATOM 1575 H TYR A 101 15.519 -16.673 -1.040 1.00 20.00 H +ATOM 1576 HA TYR A 101 14.504 -13.927 -0.652 1.00 20.00 H +ATOM 1577 HB2 TYR A 101 14.163 -13.995 1.664 1.00 20.00 H +ATOM 1578 HB3 TYR A 101 13.323 -15.450 1.028 1.00 20.00 H +ATOM 1579 HD1 TYR A 101 16.277 -14.255 2.914 1.00 20.00 H +ATOM 1580 HD2 TYR A 101 14.042 -17.637 1.640 1.00 20.00 H +ATOM 1581 HE1 TYR A 101 17.482 -15.664 4.527 1.00 20.00 H +ATOM 1582 HE2 TYR A 101 15.306 -19.071 3.172 1.00 20.00 H +ATOM 1583 HH TYR A 101 17.047 -19.164 4.567 1.00 20.00 H +ATOM 1584 N LYS A 102 16.726 -13.221 0.306 1.00 27.69 N +ATOM 1585 CA LYS A 102 18.051 -12.653 0.607 1.00 27.30 C +ATOM 1586 C LYS A 102 17.855 -11.714 1.786 1.00 26.98 C +ATOM 1587 O LYS A 102 16.728 -11.196 1.950 1.00 27.23 O +ATOM 1588 CB LYS A 102 18.610 -11.853 -0.572 1.00 30.31 C +ATOM 1589 CG LYS A 102 18.548 -12.566 -1.907 1.00 34.91 C +ATOM 1590 CD LYS A 102 19.403 -11.923 -2.980 1.00 38.20 C +ATOM 1591 CE LYS A 102 19.962 -12.939 -3.956 1.00 39.41 C +ATOM 1592 NZ LYS A 102 20.315 -12.312 -5.255 1.00 42.49 N1+ +ATOM 1593 H LYS A 102 15.950 -12.591 0.330 1.00 20.00 H +ATOM 1594 HA LYS A 102 18.757 -13.451 0.880 1.00 20.00 H +ATOM 1595 HB2 LYS A 102 18.035 -10.919 -0.655 1.00 20.00 H +ATOM 1596 HB3 LYS A 102 19.663 -11.618 -0.358 1.00 20.00 H +ATOM 1597 HG2 LYS A 102 18.890 -13.602 -1.764 1.00 20.00 H +ATOM 1598 HG3 LYS A 102 17.503 -12.569 -2.251 1.00 20.00 H +ATOM 1599 HD2 LYS A 102 18.788 -11.200 -3.536 1.00 20.00 H +ATOM 1600 HD3 LYS A 102 20.241 -11.398 -2.497 1.00 20.00 H +ATOM 1601 HE2 LYS A 102 20.865 -13.392 -3.521 1.00 20.00 H +ATOM 1602 HE3 LYS A 102 19.207 -13.720 -4.130 1.00 20.00 H +ATOM 1603 HZ1 LYS A 102 20.791 -12.978 -5.829 1.00 20.00 H +ATOM 1604 HZ2 LYS A 102 19.481 -12.010 -5.717 1.00 20.00 H +ATOM 1605 HZ3 LYS A 102 20.911 -11.525 -5.094 1.00 20.00 H +ATOM 1606 N PHE A 103 18.907 -11.529 2.571 1.00 25.64 N +ATOM 1607 CA PHE A 103 19.009 -10.450 3.567 1.00 26.09 C +ATOM 1608 C PHE A 103 19.841 -9.345 2.907 1.00 29.96 C +ATOM 1609 O PHE A 103 20.892 -9.666 2.344 1.00 30.13 O +ATOM 1610 CB PHE A 103 19.587 -10.995 4.877 1.00 26.75 C +ATOM 1611 CG PHE A 103 18.722 -11.996 5.604 1.00 26.00 C +ATOM 1612 CD1 PHE A 103 17.381 -12.153 5.290 1.00 24.57 C +ATOM 1613 CD2 PHE A 103 19.243 -12.736 6.652 1.00 25.06 C +ATOM 1614 CE1 PHE A 103 16.595 -13.055 5.985 1.00 24.86 C +ATOM 1615 CE2 PHE A 103 18.452 -13.636 7.348 1.00 26.48 C +ATOM 1616 CZ PHE A 103 17.129 -13.790 7.017 1.00 24.92 C +ATOM 1617 H PHE A 103 19.677 -12.160 2.481 1.00 20.00 H +ATOM 1618 HA PHE A 103 18.004 -10.052 3.771 1.00 20.00 H +ATOM 1619 HB2 PHE A 103 20.547 -11.481 4.647 1.00 20.00 H +ATOM 1620 HB3 PHE A 103 19.759 -10.143 5.551 1.00 20.00 H +ATOM 1621 HD1 PHE A 103 16.946 -11.566 4.495 1.00 20.00 H +ATOM 1622 HD2 PHE A 103 20.279 -12.610 6.930 1.00 20.00 H +ATOM 1623 HE1 PHE A 103 15.557 -13.182 5.716 1.00 20.00 H +ATOM 1624 HE2 PHE A 103 18.877 -14.217 8.153 1.00 20.00 H +ATOM 1625 HZ PHE A 103 16.510 -14.485 7.565 1.00 20.00 H +ATOM 1626 N VAL A 104 19.328 -8.116 2.869 1.00 31.21 N +ATOM 1627 CA VAL A 104 20.077 -6.953 2.318 1.00 32.25 C +ATOM 1628 C VAL A 104 19.982 -5.783 3.286 1.00 33.19 C +ATOM 1629 O VAL A 104 18.902 -5.535 3.819 1.00 34.46 O +ATOM 1630 CB VAL A 104 19.571 -6.547 0.928 1.00 32.38 C +ATOM 1631 CG1 VAL A 104 19.828 -7.653 -0.071 1.00 33.65 C +ATOM 1632 CG2 VAL A 104 18.110 -6.149 0.944 1.00 34.48 C +ATOM 1633 H VAL A 104 18.405 -7.969 3.224 1.00 20.00 H +ATOM 1634 HA VAL A 104 21.137 -7.233 2.224 1.00 20.00 H +ATOM 1635 HB VAL A 104 20.152 -5.669 0.610 1.00 20.00 H +ATOM 1636 HG11 VAL A 104 19.460 -7.346 -1.061 1.00 20.00 H +ATOM 1637 HG12 VAL A 104 20.908 -7.852 -0.127 1.00 20.00 H +ATOM 1638 HG13 VAL A 104 19.303 -8.565 0.249 1.00 20.00 H +ATOM 1639 HG21 VAL A 104 17.795 -5.867 -0.072 1.00 20.00 H +ATOM 1640 HG22 VAL A 104 17.503 -6.997 1.294 1.00 20.00 H +ATOM 1641 HG23 VAL A 104 17.971 -5.294 1.621 1.00 20.00 H +ATOM 1642 N ARG A 105 21.102 -5.100 3.483 1.00 32.30 N +ATOM 1643 CA ARG A 105 21.151 -3.802 4.172 1.00 30.24 C +ATOM 1644 C ARG A 105 21.007 -2.731 3.092 1.00 29.18 C +ATOM 1645 O ARG A 105 21.911 -2.620 2.273 1.00 27.68 O +ATOM 1646 CB ARG A 105 22.460 -3.681 4.948 1.00 30.45 C +ATOM 1647 CG ARG A 105 22.392 -2.616 6.028 1.00 29.24 C +ATOM 1648 CD ARG A 105 23.713 -2.468 6.748 1.00 28.11 C +ATOM 1649 NE ARG A 105 23.642 -1.278 7.577 1.00 27.71 N +ATOM 1650 CZ ARG A 105 23.002 -1.193 8.734 1.00 27.87 C +ATOM 1651 NH1 ARG A 105 22.379 -2.245 9.247 1.00 27.71 N1+ +ATOM 1652 NH2 ARG A 105 22.994 -0.042 9.380 1.00 25.92 N +ATOM 1653 H ARG A 105 21.959 -5.489 3.145 1.00 20.00 H +ATOM 1654 HA ARG A 105 20.308 -3.720 4.874 1.00 20.00 H +ATOM 1655 HB2 ARG A 105 22.683 -4.650 5.420 1.00 20.00 H +ATOM 1656 HB3 ARG A 105 23.265 -3.421 4.245 1.00 20.00 H +ATOM 1657 HG2 ARG A 105 22.128 -1.654 5.564 1.00 20.00 H +ATOM 1658 HG3 ARG A 105 21.617 -2.896 6.757 1.00 20.00 H +ATOM 1659 HD2 ARG A 105 23.896 -3.351 7.378 1.00 20.00 H +ATOM 1660 HD3 ARG A 105 24.528 -2.365 6.016 1.00 20.00 H +ATOM 1661 HE ARG A 105 24.113 -0.459 7.249 1.00 20.00 H +ATOM 1662 HH11 ARG A 105 21.903 -2.166 10.123 1.00 20.00 H +ATOM 1663 HH12 ARG A 105 22.385 -3.117 8.758 1.00 20.00 H +ATOM 1664 HH21 ARG A 105 22.518 0.036 10.256 1.00 20.00 H +ATOM 1665 HH22 ARG A 105 23.464 0.752 8.993 1.00 20.00 H +ATOM 1666 N ILE A 106 19.887 -2.016 3.086 1.00 31.71 N +ATOM 1667 CA ILE A 106 19.558 -0.945 2.103 1.00 33.72 C +ATOM 1668 C ILE A 106 20.289 0.347 2.485 1.00 32.39 C +ATOM 1669 O ILE A 106 20.727 0.496 3.646 1.00 30.42 O +ATOM 1670 CB ILE A 106 18.032 -0.714 1.992 1.00 34.12 C +ATOM 1671 CG1 ILE A 106 17.414 -0.369 3.349 1.00 34.05 C +ATOM 1672 CG2 ILE A 106 17.349 -1.898 1.315 1.00 33.99 C +ATOM 1673 CD1 ILE A 106 16.059 0.283 3.262 1.00 34.47 C +ATOM 1674 H ILE A 106 19.212 -2.212 3.797 1.00 20.00 H +ATOM 1675 HA ILE A 106 19.922 -1.259 1.113 1.00 20.00 H +ATOM 1676 HB ILE A 106 17.888 0.160 1.340 1.00 20.00 H +ATOM 1677 HG12 ILE A 106 17.313 -1.298 3.929 1.00 20.00 H +ATOM 1678 HG13 ILE A 106 18.094 0.318 3.873 1.00 20.00 H +ATOM 1679 HG21 ILE A 106 16.267 -1.709 1.249 1.00 20.00 H +ATOM 1680 HG22 ILE A 106 17.761 -2.029 0.304 1.00 20.00 H +ATOM 1681 HG23 ILE A 106 17.526 -2.810 1.905 1.00 20.00 H +ATOM 1682 HD11 ILE A 106 15.689 0.497 4.275 1.00 20.00 H +ATOM 1683 HD12 ILE A 106 16.140 1.223 2.696 1.00 20.00 H +ATOM 1684 HD13 ILE A 106 15.359 -0.394 2.751 1.00 20.00 H +ATOM 1685 N GLN A 107 20.407 1.256 1.519 1.00 36.22 N +ATOM 1686 CA GLN A 107 20.957 2.621 1.718 1.00 38.32 C +ATOM 1687 C GLN A 107 19.794 3.558 2.026 1.00 33.88 C +ATOM 1688 O GLN A 107 18.680 3.335 1.565 1.00 31.22 O +ATOM 1689 CB GLN A 107 21.707 3.083 0.463 1.00 43.80 C +ATOM 1690 CG GLN A 107 22.867 2.184 0.050 1.00 47.74 C +ATOM 1691 CD GLN A 107 23.971 2.114 1.078 1.00 50.42 C +ATOM 1692 NE2 GLN A 107 24.728 1.031 1.026 1.00 50.33 N +ATOM 1693 OE1 GLN A 107 24.152 3.011 1.907 1.00 52.08 O +ATOM 1694 H GLN A 107 20.106 1.003 0.600 1.00 20.00 H +ATOM 1695 HA GLN A 107 21.653 2.619 2.570 1.00 20.00 H +ATOM 1696 HB2 GLN A 107 20.990 3.122 -0.370 1.00 20.00 H +ATOM 1697 HB3 GLN A 107 22.105 4.091 0.653 1.00 20.00 H +ATOM 1698 HG2 GLN A 107 22.479 1.168 -0.114 1.00 20.00 H +ATOM 1699 HG3 GLN A 107 23.290 2.571 -0.889 1.00 20.00 H +ATOM 1700 HE21 GLN A 107 25.481 0.916 1.674 1.00 20.00 H +ATOM 1701 HE22 GLN A 107 24.548 0.327 0.339 1.00 20.00 H +ATOM 1702 N PRO A 108 20.014 4.664 2.764 1.00 34.43 N +ATOM 1703 CA PRO A 108 18.982 5.681 2.927 1.00 34.55 C +ATOM 1704 C PRO A 108 18.508 6.165 1.548 1.00 30.62 C +ATOM 1705 O PRO A 108 19.294 6.161 0.639 1.00 28.30 O +ATOM 1706 CB PRO A 108 19.662 6.794 3.742 1.00 37.85 C +ATOM 1707 CG PRO A 108 21.142 6.523 3.613 1.00 38.96 C +ATOM 1708 CD PRO A 108 21.275 5.029 3.421 1.00 38.93 C +ATOM 1709 HA PRO A 108 18.127 5.281 3.492 1.00 20.00 H +ATOM 1710 HB2 PRO A 108 19.412 7.783 3.330 1.00 20.00 H +ATOM 1711 HB3 PRO A 108 19.351 6.747 4.796 1.00 20.00 H +ATOM 1712 HG2 PRO A 108 21.555 7.058 2.745 1.00 20.00 H +ATOM 1713 HG3 PRO A 108 21.670 6.840 4.525 1.00 20.00 H +ATOM 1714 HD2 PRO A 108 22.137 4.788 2.782 1.00 20.00 H +ATOM 1715 HD3 PRO A 108 21.380 4.514 4.388 1.00 20.00 H +ATOM 1716 N GLY A 109 17.234 6.527 1.429 1.00 29.45 N +ATOM 1717 CA GLY A 109 16.597 6.882 0.146 1.00 30.20 C +ATOM 1718 C GLY A 109 15.948 5.686 -0.528 1.00 30.80 C +ATOM 1719 O GLY A 109 15.041 5.891 -1.366 1.00 33.30 O +ATOM 1720 H GLY A 109 16.675 6.561 2.257 1.00 20.00 H +ATOM 1721 HA2 GLY A 109 15.826 7.644 0.333 1.00 20.00 H +ATOM 1722 HA3 GLY A 109 17.363 7.294 -0.527 1.00 20.00 H +ATOM 1723 N GLN A 110 16.395 4.475 -0.202 1.00 31.73 N +ATOM 1724 CA GLN A 110 15.819 3.223 -0.750 1.00 30.97 C +ATOM 1725 C GLN A 110 14.443 3.004 -0.131 1.00 26.63 C +ATOM 1726 O GLN A 110 14.248 3.373 1.049 1.00 28.82 O +ATOM 1727 CB GLN A 110 16.765 2.042 -0.571 1.00 33.99 C +ATOM 1728 CG GLN A 110 17.916 2.080 -1.574 1.00 38.76 C +ATOM 1729 CD GLN A 110 17.476 2.504 -2.955 1.00 43.22 C +ATOM 1730 NE2 GLN A 110 16.719 1.638 -3.614 1.00 42.30 N +ATOM 1731 OE1 GLN A 110 17.786 3.606 -3.421 1.00 49.74 O +ATOM 1732 H GLN A 110 17.156 4.406 0.443 1.00 20.00 H +ATOM 1733 HA GLN A 110 15.673 3.365 -1.831 1.00 20.00 H +ATOM 1734 HB2 GLN A 110 17.179 2.069 0.448 1.00 20.00 H +ATOM 1735 HB3 GLN A 110 16.200 1.109 -0.712 1.00 20.00 H +ATOM 1736 HG2 GLN A 110 18.673 2.791 -1.213 1.00 20.00 H +ATOM 1737 HG3 GLN A 110 18.358 1.075 -1.639 1.00 20.00 H +ATOM 1738 HE21 GLN A 110 16.375 1.866 -4.525 1.00 20.00 H +ATOM 1739 HE22 GLN A 110 16.492 0.757 -3.200 1.00 20.00 H +ATOM 1740 N THR A 111 13.513 2.529 -0.962 1.00 24.95 N +ATOM 1741 CA THR A 111 12.098 2.272 -0.602 1.00 24.16 C +ATOM 1742 C THR A 111 11.940 0.779 -0.338 1.00 24.23 C +ATOM 1743 O THR A 111 12.732 -0.022 -0.861 1.00 24.46 O +ATOM 1744 CB THR A 111 11.133 2.796 -1.674 1.00 23.74 C +ATOM 1745 CG2 THR A 111 11.201 4.299 -1.821 1.00 22.06 C +ATOM 1746 OG1 THR A 111 11.425 2.174 -2.922 1.00 24.25 O +ATOM 1747 H THR A 111 13.793 2.331 -1.901 1.00 20.00 H +ATOM 1748 HA THR A 111 11.877 2.804 0.335 1.00 20.00 H +ATOM 1749 HB THR A 111 10.111 2.529 -1.366 1.00 20.00 H +ATOM 1750 HG1 THR A 111 11.241 2.781 -3.629 1.00 20.00 H +ATOM 1751 HG21 THR A 111 10.494 4.624 -2.598 1.00 20.00 H +ATOM 1752 HG22 THR A 111 10.938 4.773 -0.864 1.00 20.00 H +ATOM 1753 HG23 THR A 111 12.221 4.593 -2.108 1.00 20.00 H +ATOM 1754 N PHE A 112 10.968 0.411 0.482 1.00 26.73 N +ATOM 1755 CA PHE A 112 10.567 -1.008 0.656 1.00 24.11 C +ATOM 1756 C PHE A 112 9.127 -1.079 1.155 1.00 23.68 C +ATOM 1757 O PHE A 112 8.580 -0.026 1.604 1.00 24.78 O +ATOM 1758 CB PHE A 112 11.523 -1.703 1.618 1.00 23.86 C +ATOM 1759 CG PHE A 112 11.658 -1.040 2.965 1.00 24.33 C +ATOM 1760 CD1 PHE A 112 10.821 -1.384 4.014 1.00 24.77 C +ATOM 1761 CD2 PHE A 112 12.677 -0.133 3.203 1.00 24.45 C +ATOM 1762 CE1 PHE A 112 10.975 -0.807 5.259 1.00 25.13 C +ATOM 1763 CE2 PHE A 112 12.832 0.438 4.455 1.00 26.47 C +ATOM 1764 CZ PHE A 112 11.986 0.094 5.481 1.00 26.72 C +ATOM 1765 H PHE A 112 10.486 1.115 1.004 1.00 20.00 H +ATOM 1766 HA PHE A 112 10.623 -1.517 -0.318 1.00 20.00 H +ATOM 1767 HB2 PHE A 112 11.162 -2.730 1.777 1.00 20.00 H +ATOM 1768 HB3 PHE A 112 12.518 -1.732 1.150 1.00 20.00 H +ATOM 1769 HD1 PHE A 112 10.039 -2.112 3.856 1.00 20.00 H +ATOM 1770 HD2 PHE A 112 13.356 0.131 2.406 1.00 20.00 H +ATOM 1771 HE1 PHE A 112 10.298 -1.065 6.060 1.00 20.00 H +ATOM 1772 HE2 PHE A 112 13.621 1.156 4.625 1.00 20.00 H +ATOM 1773 HZ PHE A 112 12.116 0.531 6.460 1.00 20.00 H +ATOM 1774 N SER A 113 8.571 -2.298 1.156 1.00 22.18 N +ATOM 1775 CA SER A 113 7.208 -2.592 1.669 1.00 23.15 C +ATOM 1776 C SER A 113 7.308 -3.121 3.105 1.00 21.51 C +ATOM 1777 O SER A 113 8.174 -3.981 3.347 1.00 22.40 O +ATOM 1778 CB SER A 113 6.513 -3.554 0.780 1.00 24.69 C +ATOM 1779 OG SER A 113 6.352 -2.994 -0.509 1.00 24.10 O +ATOM 1780 H SER A 113 9.107 -3.058 0.788 1.00 20.00 H +ATOM 1781 HA SER A 113 6.632 -1.655 1.691 1.00 20.00 H +ATOM 1782 HB2 SER A 113 7.109 -4.476 0.705 1.00 20.00 H +ATOM 1783 HB3 SER A 113 5.524 -3.790 1.201 1.00 20.00 H +ATOM 1784 HG SER A 113 6.510 -2.058 -0.470 1.00 20.00 H +ATOM 1785 N VAL A 114 6.457 -2.611 4.000 1.00 22.67 N +ATOM 1786 CA VAL A 114 6.267 -3.158 5.374 1.00 22.85 C +ATOM 1787 C VAL A 114 4.948 -3.938 5.412 1.00 20.41 C +ATOM 1788 O VAL A 114 3.902 -3.386 5.064 1.00 23.31 O +ATOM 1789 CB VAL A 114 6.316 -2.051 6.449 1.00 23.54 C +ATOM 1790 CG1 VAL A 114 5.976 -2.596 7.822 1.00 24.22 C +ATOM 1791 CG2 VAL A 114 7.662 -1.359 6.489 1.00 26.02 C +ATOM 1792 H VAL A 114 5.915 -1.815 3.732 1.00 20.00 H +ATOM 1793 HA VAL A 114 7.084 -3.865 5.583 1.00 20.00 H +ATOM 1794 HB VAL A 114 5.557 -1.300 6.186 1.00 20.00 H +ATOM 1795 HG11 VAL A 114 6.020 -1.783 8.561 1.00 20.00 H +ATOM 1796 HG12 VAL A 114 4.962 -3.022 7.806 1.00 20.00 H +ATOM 1797 HG13 VAL A 114 6.699 -3.379 8.095 1.00 20.00 H +ATOM 1798 HG21 VAL A 114 7.652 -0.581 7.266 1.00 20.00 H +ATOM 1799 HG22 VAL A 114 8.446 -2.096 6.718 1.00 20.00 H +ATOM 1800 HG23 VAL A 114 7.866 -0.898 5.511 1.00 20.00 H +ATOM 1801 N LEU A 115 5.012 -5.186 5.864 1.00 20.69 N +ATOM 1802 CA LEU A 115 3.844 -5.975 6.293 1.00 19.21 C +ATOM 1803 C LEU A 115 3.752 -5.790 7.796 1.00 20.60 C +ATOM 1804 O LEU A 115 4.479 -6.483 8.512 1.00 21.67 O +ATOM 1805 CB LEU A 115 4.023 -7.443 5.914 1.00 19.08 C +ATOM 1806 CG LEU A 115 2.826 -8.339 6.225 1.00 20.18 C +ATOM 1807 CD1 LEU A 115 1.574 -7.892 5.474 1.00 21.03 C +ATOM 1808 CD2 LEU A 115 3.148 -9.792 5.943 1.00 20.43 C +ATOM 1809 H LEU A 115 5.912 -5.618 5.916 1.00 20.00 H +ATOM 1810 HA LEU A 115 2.931 -5.585 5.819 1.00 20.00 H +ATOM 1811 HB2 LEU A 115 4.217 -7.495 4.832 1.00 20.00 H +ATOM 1812 HB3 LEU A 115 4.893 -7.833 6.462 1.00 20.00 H +ATOM 1813 HG LEU A 115 2.616 -8.247 7.301 1.00 20.00 H +ATOM 1814 HD11 LEU A 115 0.737 -8.561 5.724 1.00 20.00 H +ATOM 1815 HD12 LEU A 115 1.320 -6.862 5.765 1.00 20.00 H +ATOM 1816 HD13 LEU A 115 1.763 -7.931 4.391 1.00 20.00 H +ATOM 1817 HD21 LEU A 115 2.271 -10.414 6.175 1.00 20.00 H +ATOM 1818 HD22 LEU A 115 3.411 -9.910 4.881 1.00 20.00 H +ATOM 1819 HD23 LEU A 115 3.997 -10.107 6.568 1.00 20.00 H +ATOM 1820 N ALA A 116 2.942 -4.832 8.238 1.00 20.76 N +ATOM 1821 CA ALA A 116 2.665 -4.613 9.670 1.00 22.48 C +ATOM 1822 C ALA A 116 1.916 -5.850 10.184 1.00 22.74 C +ATOM 1823 O ALA A 116 0.950 -6.276 9.517 1.00 24.15 O +ATOM 1824 CB ALA A 116 1.873 -3.340 9.866 1.00 23.88 C +ATOM 1825 H ALA A 116 2.501 -4.233 7.569 1.00 20.00 H +ATOM 1826 HA ALA A 116 3.616 -4.528 10.216 1.00 20.00 H +ATOM 1827 HB1 ALA A 116 1.675 -3.192 10.938 1.00 20.00 H +ATOM 1828 HB2 ALA A 116 2.449 -2.487 9.478 1.00 20.00 H +ATOM 1829 HB3 ALA A 116 0.919 -3.415 9.324 1.00 20.00 H +ATOM 1830 N CYS A 117 2.325 -6.369 11.337 1.00 21.54 N +ATOM 1831 CA CYS A 117 1.822 -7.622 11.943 1.00 22.44 C +ATOM 1832 C CYS A 117 1.643 -7.453 13.439 1.00 25.30 C +ATOM 1833 O CYS A 117 2.413 -6.708 14.018 1.00 23.36 O +ATOM 1834 CB CYS A 117 2.811 -8.760 11.752 1.00 25.06 C +ATOM 1835 SG CYS A 117 2.804 -9.332 10.048 1.00 24.95 S +ATOM 1836 H CYS A 117 3.033 -5.871 11.838 1.00 20.00 H +ATOM 1837 HA CYS A 117 0.859 -7.897 11.489 1.00 20.00 H +ATOM 1838 HB2 CYS A 117 3.821 -8.408 12.010 1.00 20.00 H +ATOM 1839 HB3 CYS A 117 2.533 -9.594 12.414 1.00 20.00 H +ATOM 1840 HG CYS A 117 3.395 -8.352 9.431 1.00 20.00 H +ATOM 1841 N TYR A 118 0.670 -8.178 14.010 1.00 28.66 N +ATOM 1842 CA TYR A 118 0.391 -8.267 15.463 1.00 28.85 C +ATOM 1843 C TYR A 118 0.100 -9.736 15.787 1.00 30.01 C +ATOM 1844 O TYR A 118 -0.662 -10.363 15.030 1.00 25.63 O +ATOM 1845 CB TYR A 118 -0.743 -7.299 15.830 1.00 30.38 C +ATOM 1846 CG TYR A 118 -0.415 -5.872 15.474 1.00 31.50 C +ATOM 1847 CD1 TYR A 118 0.250 -5.040 16.367 1.00 32.49 C +ATOM 1848 CD2 TYR A 118 -0.689 -5.382 14.210 1.00 30.65 C +ATOM 1849 CE1 TYR A 118 0.606 -3.747 16.021 1.00 30.41 C +ATOM 1850 CE2 TYR A 118 -0.340 -4.092 13.851 1.00 31.33 C +ATOM 1851 CZ TYR A 118 0.311 -3.278 14.753 1.00 29.57 C +ATOM 1852 OH TYR A 118 0.639 -2.015 14.364 1.00 32.32 O +ATOM 1853 H TYR A 118 0.079 -8.706 13.400 1.00 20.00 H +ATOM 1854 HA TYR A 118 1.292 -7.965 16.017 1.00 20.00 H +ATOM 1855 HB2 TYR A 118 -1.653 -7.598 15.289 1.00 20.00 H +ATOM 1856 HB3 TYR A 118 -0.924 -7.361 16.913 1.00 20.00 H +ATOM 1857 HD1 TYR A 118 0.494 -5.410 17.352 1.00 20.00 H +ATOM 1858 HD2 TYR A 118 -1.184 -6.017 13.491 1.00 20.00 H +ATOM 1859 HE1 TYR A 118 1.109 -3.111 16.734 1.00 20.00 H +ATOM 1860 HE2 TYR A 118 -0.578 -3.723 12.864 1.00 20.00 H +ATOM 1861 HH TYR A 118 0.821 -2.008 13.432 1.00 20.00 H +ATOM 1862 N ASN A 119 0.751 -10.279 16.826 1.00 31.92 N +ATOM 1863 CA ASN A 119 0.618 -11.707 17.233 1.00 32.26 C +ATOM 1864 C ASN A 119 0.864 -12.629 16.031 1.00 30.40 C +ATOM 1865 O ASN A 119 0.120 -13.632 15.889 1.00 28.62 O +ATOM 1866 CB ASN A 119 -0.777 -11.953 17.804 1.00 35.87 C +ATOM 1867 CG ASN A 119 -1.088 -11.003 18.933 1.00 37.98 C +ATOM 1868 ND2 ASN A 119 -2.100 -10.172 18.748 1.00 40.19 N +ATOM 1869 OD1 ASN A 119 -0.445 -11.054 19.977 1.00 43.79 O +ATOM 1870 H ASN A 119 1.361 -9.692 17.359 1.00 20.00 H +ATOM 1871 HA ASN A 119 1.363 -11.934 18.009 1.00 20.00 H +ATOM 1872 HB2 ASN A 119 -1.520 -11.814 17.005 1.00 20.00 H +ATOM 1873 HB3 ASN A 119 -0.832 -12.985 18.180 1.00 20.00 H +ATOM 1874 HD21 ASN A 119 -2.373 -9.546 19.478 1.00 20.00 H +ATOM 1875 HD22 ASN A 119 -2.592 -10.170 17.877 1.00 20.00 H +ATOM 1876 N GLY A 120 1.818 -12.279 15.163 1.00 27.17 N +ATOM 1877 CA GLY A 120 2.204 -13.099 13.999 1.00 27.19 C +ATOM 1878 C GLY A 120 1.200 -12.998 12.865 1.00 27.77 C +ATOM 1879 O GLY A 120 1.391 -13.688 11.851 1.00 27.84 O +ATOM 1880 H GLY A 120 2.297 -11.413 15.311 1.00 20.00 H +ATOM 1881 HA2 GLY A 120 3.184 -12.757 13.635 1.00 20.00 H +ATOM 1882 HA3 GLY A 120 2.276 -14.150 14.315 1.00 20.00 H +ATOM 1883 N SER A 121 0.157 -12.183 13.028 1.00 29.19 N +ATOM 1884 CA SER A 121 -0.933 -12.036 12.035 1.00 30.05 C +ATOM 1885 C SER A 121 -0.783 -10.718 11.291 1.00 28.88 C +ATOM 1886 O SER A 121 -0.667 -9.658 11.903 1.00 25.91 O +ATOM 1887 CB SER A 121 -2.273 -12.165 12.678 1.00 31.90 C +ATOM 1888 OG SER A 121 -2.509 -13.525 12.991 1.00 37.45 O +ATOM 1889 H SER A 121 0.108 -11.641 13.867 1.00 20.00 H +ATOM 1890 HA SER A 121 -0.833 -12.846 11.298 1.00 20.00 H +ATOM 1891 HB2 SER A 121 -2.298 -11.565 13.600 1.00 20.00 H +ATOM 1892 HB3 SER A 121 -3.049 -11.806 11.986 1.00 20.00 H +ATOM 1893 HG SER A 121 -2.327 -13.675 13.911 1.00 20.00 H +ATOM 1894 N PRO A 122 -0.771 -10.757 9.942 1.00 30.76 N +ATOM 1895 CA PRO A 122 -0.689 -9.540 9.133 1.00 31.23 C +ATOM 1896 C PRO A 122 -1.927 -8.653 9.281 1.00 31.67 C +ATOM 1897 O PRO A 122 -3.018 -9.179 9.193 1.00 37.89 O +ATOM 1898 CB PRO A 122 -0.611 -10.094 7.703 1.00 32.79 C +ATOM 1899 CG PRO A 122 -0.014 -11.467 7.880 1.00 32.16 C +ATOM 1900 CD PRO A 122 -0.744 -11.973 9.110 1.00 33.09 C +ATOM 1901 HA PRO A 122 0.220 -8.967 9.368 1.00 20.00 H +ATOM 1902 HB2 PRO A 122 -1.612 -10.157 7.252 1.00 20.00 H +ATOM 1903 HB3 PRO A 122 0.035 -9.464 7.074 1.00 20.00 H +ATOM 1904 HG2 PRO A 122 -0.213 -12.105 7.006 1.00 20.00 H +ATOM 1905 HG3 PRO A 122 1.071 -11.412 8.054 1.00 20.00 H +ATOM 1906 HD2 PRO A 122 -1.760 -12.317 8.864 1.00 20.00 H +ATOM 1907 HD3 PRO A 122 -0.191 -12.787 9.602 1.00 20.00 H +ATOM 1908 N SER A 123 -1.740 -7.352 9.497 1.00 29.71 N +ATOM 1909 CA SER A 123 -2.839 -6.361 9.547 1.00 31.27 C +ATOM 1910 C SER A 123 -2.869 -5.556 8.247 1.00 28.29 C +ATOM 1911 O SER A 123 -3.971 -5.277 7.786 1.00 31.10 O +ATOM 1912 CB SER A 123 -2.738 -5.475 10.747 1.00 31.30 C +ATOM 1913 OG SER A 123 -1.438 -4.943 10.861 1.00 39.94 O +ATOM 1914 H SER A 123 -0.804 -7.026 9.633 1.00 20.00 H +ATOM 1915 HA SER A 123 -3.789 -6.911 9.615 1.00 20.00 H +ATOM 1916 HB2 SER A 123 -3.459 -4.650 10.649 1.00 20.00 H +ATOM 1917 HB3 SER A 123 -2.970 -6.060 11.649 1.00 20.00 H +ATOM 1918 HG SER A 123 -1.402 -4.098 10.429 1.00 20.00 H +ATOM 1919 N GLY A 124 -1.708 -5.219 7.666 1.00 26.31 N +ATOM 1920 CA GLY A 124 -1.681 -4.415 6.438 1.00 22.94 C +ATOM 1921 C GLY A 124 -0.299 -4.192 5.877 1.00 24.55 C +ATOM 1922 O GLY A 124 0.706 -4.565 6.547 1.00 25.23 O +ATOM 1923 H GLY A 124 -0.847 -5.520 8.076 1.00 20.00 H +ATOM 1924 HA2 GLY A 124 -2.284 -4.929 5.675 1.00 20.00 H +ATOM 1925 HA3 GLY A 124 -2.127 -3.434 6.658 1.00 20.00 H +ATOM 1926 N VAL A 125 -0.262 -3.601 4.675 1.00 21.82 N +ATOM 1927 CA VAL A 125 0.982 -3.400 3.901 1.00 22.60 C +ATOM 1928 C VAL A 125 1.026 -1.955 3.376 1.00 22.61 C +ATOM 1929 O VAL A 125 -0.016 -1.415 2.885 1.00 20.93 O +ATOM 1930 CB VAL A 125 1.121 -4.472 2.793 1.00 22.75 C +ATOM 1931 CG1 VAL A 125 0.114 -4.309 1.671 1.00 23.93 C +ATOM 1932 CG2 VAL A 125 2.522 -4.501 2.223 1.00 23.05 C +ATOM 1933 H VAL A 125 -1.122 -3.278 4.280 1.00 20.00 H +ATOM 1934 HA VAL A 125 1.834 -3.526 4.585 1.00 20.00 H +ATOM 1935 HB VAL A 125 0.935 -5.449 3.263 1.00 20.00 H +ATOM 1936 HG11 VAL A 125 0.268 -5.099 0.922 1.00 20.00 H +ATOM 1937 HG12 VAL A 125 -0.905 -4.384 2.079 1.00 20.00 H +ATOM 1938 HG13 VAL A 125 0.248 -3.325 1.198 1.00 20.00 H +ATOM 1939 HG21 VAL A 125 2.584 -5.272 1.441 1.00 20.00 H +ATOM 1940 HG22 VAL A 125 2.762 -3.519 1.790 1.00 20.00 H +ATOM 1941 HG23 VAL A 125 3.239 -4.733 3.024 1.00 20.00 H +ATOM 1942 N TYR A 126 2.200 -1.331 3.485 1.00 23.22 N +ATOM 1943 CA TYR A 126 2.442 0.048 3.001 1.00 23.74 C +ATOM 1944 C TYR A 126 3.886 0.145 2.531 1.00 25.47 C +ATOM 1945 O TYR A 126 4.712 -0.654 2.972 1.00 25.99 O +ATOM 1946 CB TYR A 126 2.136 1.085 4.086 1.00 23.28 C +ATOM 1947 CG TYR A 126 2.804 0.863 5.423 1.00 22.29 C +ATOM 1948 CD1 TYR A 126 4.073 1.343 5.703 1.00 23.31 C +ATOM 1949 CD2 TYR A 126 2.144 0.184 6.419 1.00 25.40 C +ATOM 1950 CE1 TYR A 126 4.671 1.136 6.942 1.00 23.30 C +ATOM 1951 CE2 TYR A 126 2.725 -0.039 7.654 1.00 26.31 C +ATOM 1952 CZ TYR A 126 3.995 0.435 7.921 1.00 24.79 C +ATOM 1953 OH TYR A 126 4.491 0.197 9.183 1.00 28.21 O +ATOM 1954 H TYR A 126 2.958 -1.821 3.917 1.00 20.00 H +ATOM 1955 HA TYR A 126 1.784 0.244 2.142 1.00 20.00 H +ATOM 1956 HB2 TYR A 126 2.454 2.069 3.710 1.00 20.00 H +ATOM 1957 HB3 TYR A 126 1.048 1.089 4.250 1.00 20.00 H +ATOM 1958 HD1 TYR A 126 4.610 1.890 4.942 1.00 20.00 H +ATOM 1959 HD2 TYR A 126 1.146 -0.185 6.233 1.00 20.00 H +ATOM 1960 HE1 TYR A 126 5.660 1.522 7.137 1.00 20.00 H +ATOM 1961 HE2 TYR A 126 2.184 -0.586 8.412 1.00 20.00 H +ATOM 1962 HH TYR A 126 4.011 -0.518 9.583 1.00 20.00 H +ATOM 1963 N GLN A 127 4.143 1.112 1.656 1.00 29.07 N +ATOM 1964 CA GLN A 127 5.475 1.443 1.102 1.00 30.90 C +ATOM 1965 C GLN A 127 6.113 2.472 2.030 1.00 31.41 C +ATOM 1966 O GLN A 127 5.392 3.411 2.440 1.00 35.24 O +ATOM 1967 CB GLN A 127 5.283 1.953 -0.330 1.00 30.98 C +ATOM 1968 CG GLN A 127 6.545 2.033 -1.161 1.00 29.86 C +ATOM 1969 CD GLN A 127 7.112 0.682 -1.523 1.00 28.91 C +ATOM 1970 NE2 GLN A 127 8.140 0.705 -2.337 1.00 30.16 N +ATOM 1971 OE1 GLN A 127 6.666 -0.369 -1.066 1.00 28.23 O +ATOM 1972 H GLN A 127 3.369 1.664 1.345 1.00 20.00 H +ATOM 1973 HA GLN A 127 6.103 0.540 1.080 1.00 20.00 H +ATOM 1974 HB2 GLN A 127 4.582 1.277 -0.841 1.00 20.00 H +ATOM 1975 HB3 GLN A 127 4.847 2.961 -0.276 1.00 20.00 H +ATOM 1976 HG2 GLN A 127 6.317 2.575 -2.090 1.00 20.00 H +ATOM 1977 HG3 GLN A 127 7.304 2.588 -0.590 1.00 20.00 H +ATOM 1978 HE21 GLN A 127 8.586 -0.149 -2.604 1.00 20.00 H +ATOM 1979 HE22 GLN A 127 8.478 1.577 -2.691 1.00 20.00 H +ATOM 1980 N CYS A 128 7.400 2.288 2.341 1.00 33.17 N +ATOM 1981 CA CYS A 128 8.247 3.158 3.199 1.00 34.89 C +ATOM 1982 C CYS A 128 9.476 3.610 2.416 1.00 32.37 C +ATOM 1983 O CYS A 128 9.772 3.006 1.372 1.00 33.74 O +ATOM 1984 CB CYS A 128 8.791 2.404 4.412 1.00 36.52 C +ATOM 1985 SG CYS A 128 7.660 2.455 5.808 1.00 49.59 S +ATOM 1986 H CYS A 128 7.841 1.478 1.955 1.00 20.00 H +ATOM 1987 HA CYS A 128 7.676 4.036 3.534 1.00 20.00 H +ATOM 1988 HB2 CYS A 128 8.959 1.354 4.130 1.00 20.00 H +ATOM 1989 HB3 CYS A 128 9.746 2.860 4.713 1.00 20.00 H +ATOM 1990 HG CYS A 128 7.881 3.641 6.292 1.00 20.00 H +ATOM 1991 N ALA A 129 10.221 4.565 2.963 1.00 30.69 N +ATOM 1992 CA ALA A 129 11.627 4.806 2.582 1.00 26.80 C +ATOM 1993 C ALA A 129 12.465 4.816 3.856 1.00 24.30 C +ATOM 1994 O ALA A 129 11.969 5.298 4.861 1.00 27.87 O +ATOM 1995 CB ALA A 129 11.752 6.086 1.809 1.00 27.01 C +ATOM 1996 H ALA A 129 9.810 5.147 3.665 1.00 20.00 H +ATOM 1997 HA ALA A 129 11.972 3.977 1.947 1.00 20.00 H +ATOM 1998 HB1 ALA A 129 12.805 6.248 1.535 1.00 20.00 H +ATOM 1999 HB2 ALA A 129 11.141 6.024 0.897 1.00 20.00 H +ATOM 2000 HB3 ALA A 129 11.402 6.924 2.429 1.00 20.00 H +ATOM 2001 N MET A 130 13.667 4.251 3.798 1.00 24.96 N +ATOM 2002 CA MET A 130 14.748 4.579 4.763 1.00 26.80 C +ATOM 2003 C MET A 130 15.039 6.081 4.616 1.00 26.96 C +ATOM 2004 O MET A 130 15.487 6.491 3.535 1.00 24.96 O +ATOM 2005 CB MET A 130 16.001 3.747 4.475 1.00 26.46 C +ATOM 2006 CG MET A 130 17.101 3.875 5.527 1.00 28.60 C +ATOM 2007 SD MET A 130 16.520 3.521 7.206 1.00 30.37 S +ATOM 2008 CE MET A 130 15.850 1.875 6.986 1.00 29.02 C +ATOM 2009 H MET A 130 13.850 3.581 3.079 1.00 20.00 H +ATOM 2010 HA MET A 130 14.407 4.376 5.789 1.00 20.00 H +ATOM 2011 HB2 MET A 130 15.705 2.689 4.414 1.00 20.00 H +ATOM 2012 HB3 MET A 130 16.412 4.069 3.507 1.00 20.00 H +ATOM 2013 HG2 MET A 130 17.907 3.169 5.279 1.00 20.00 H +ATOM 2014 HG3 MET A 130 17.493 4.903 5.501 1.00 20.00 H +ATOM 2015 HE1 MET A 130 15.679 1.414 7.970 1.00 20.00 H +ATOM 2016 HE2 MET A 130 14.897 1.937 6.440 1.00 20.00 H +ATOM 2017 HE3 MET A 130 16.562 1.263 6.413 1.00 20.00 H +ATOM 2018 N ARG A 131 14.728 6.887 5.635 1.00 28.04 N +ATOM 2019 CA ARG A 131 15.041 8.341 5.666 1.00 25.59 C +ATOM 2020 C ARG A 131 16.561 8.497 5.690 1.00 26.86 C +ATOM 2021 O ARG A 131 17.275 7.591 6.117 1.00 26.84 O +ATOM 2022 CB ARG A 131 14.399 9.020 6.879 1.00 25.33 C +ATOM 2023 CG ARG A 131 12.875 8.951 6.960 1.00 24.92 C +ATOM 2024 CD ARG A 131 12.150 9.200 5.643 1.00 24.68 C +ATOM 2025 NE ARG A 131 12.553 10.484 5.097 1.00 26.19 N +ATOM 2026 CZ ARG A 131 12.214 10.962 3.904 1.00 24.81 C +ATOM 2027 NH1 ARG A 131 11.406 10.279 3.118 1.00 24.08 N1+ +ATOM 2028 NH2 ARG A 131 12.686 12.132 3.513 1.00 23.81 N +ATOM 2029 H ARG A 131 14.257 6.490 6.423 1.00 20.00 H +ATOM 2030 HA ARG A 131 14.653 8.814 4.752 1.00 20.00 H +ATOM 2031 HB2 ARG A 131 14.805 8.545 7.784 1.00 20.00 H +ATOM 2032 HB3 ARG A 131 14.687 10.082 6.861 1.00 20.00 H +ATOM 2033 HG2 ARG A 131 12.597 7.949 7.319 1.00 20.00 H +ATOM 2034 HG3 ARG A 131 12.537 9.707 7.684 1.00 20.00 H +ATOM 2035 HD2 ARG A 131 12.405 8.403 4.929 1.00 20.00 H +ATOM 2036 HD3 ARG A 131 11.064 9.202 5.818 1.00 20.00 H +ATOM 2037 HE ARG A 131 13.137 11.059 5.669 1.00 20.00 H +ATOM 2038 HH11 ARG A 131 11.149 10.646 2.224 1.00 20.00 H +ATOM 2039 HH12 ARG A 131 11.050 9.393 3.416 1.00 20.00 H +ATOM 2040 HH21 ARG A 131 12.430 12.501 2.619 1.00 20.00 H +ATOM 2041 HH22 ARG A 131 13.299 12.649 4.111 1.00 20.00 H +ATOM 2042 N PRO A 132 17.123 9.621 5.186 1.00 26.19 N +ATOM 2043 CA PRO A 132 18.556 9.888 5.340 1.00 25.85 C +ATOM 2044 C PRO A 132 19.067 9.942 6.789 1.00 28.12 C +ATOM 2045 O PRO A 132 20.267 9.857 6.968 1.00 29.68 O +ATOM 2046 CB PRO A 132 18.703 11.273 4.692 1.00 25.50 C +ATOM 2047 CG PRO A 132 17.631 11.282 3.625 1.00 24.76 C +ATOM 2048 CD PRO A 132 16.462 10.595 4.298 1.00 25.88 C +ATOM 2049 HA PRO A 132 19.146 9.154 4.772 1.00 20.00 H +ATOM 2050 HB2 PRO A 132 18.531 12.072 5.429 1.00 20.00 H +ATOM 2051 HB3 PRO A 132 19.701 11.394 4.247 1.00 20.00 H +ATOM 2052 HG2 PRO A 132 17.370 12.311 3.337 1.00 20.00 H +ATOM 2053 HG3 PRO A 132 17.957 10.724 2.735 1.00 20.00 H +ATOM 2054 HD2 PRO A 132 15.860 11.312 4.875 1.00 20.00 H +ATOM 2055 HD3 PRO A 132 15.822 10.088 3.561 1.00 20.00 H +ATOM 2056 N ASN A 133 18.180 10.105 7.772 1.00 24.69 N +ATOM 2057 CA ASN A 133 18.553 10.058 9.211 1.00 25.85 C +ATOM 2058 C ASN A 133 18.332 8.629 9.743 1.00 26.91 C +ATOM 2059 O ASN A 133 18.329 8.444 10.991 1.00 24.52 O +ATOM 2060 CB ASN A 133 17.783 11.111 10.009 1.00 27.23 C +ATOM 2061 CG ASN A 133 16.303 10.809 10.079 1.00 27.44 C +ATOM 2062 ND2 ASN A 133 15.569 11.642 10.797 1.00 26.00 N +ATOM 2063 OD1 ASN A 133 15.845 9.801 9.525 1.00 26.47 O +ATOM 2064 H ASN A 133 17.223 10.266 7.531 1.00 20.00 H +ATOM 2065 HA ASN A 133 19.626 10.286 9.299 1.00 20.00 H +ATOM 2066 HB2 ASN A 133 18.186 11.144 11.032 1.00 20.00 H +ATOM 2067 HB3 ASN A 133 17.922 12.091 9.528 1.00 20.00 H +ATOM 2068 HD21 ASN A 133 14.591 11.472 10.914 1.00 20.00 H +ATOM 2069 HD22 ASN A 133 15.992 12.442 11.223 1.00 20.00 H +ATOM 2070 N PHE A 134 18.099 7.664 8.848 1.00 25.13 N +ATOM 2071 CA PHE A 134 18.056 6.199 9.131 1.00 28.54 C +ATOM 2072 C PHE A 134 16.863 5.826 10.021 1.00 28.56 C +ATOM 2073 O PHE A 134 16.867 4.755 10.692 1.00 27.77 O +ATOM 2074 CB PHE A 134 19.348 5.728 9.801 1.00 29.87 C +ATOM 2075 CG PHE A 134 20.510 5.675 8.851 1.00 31.91 C +ATOM 2076 CD1 PHE A 134 20.594 4.662 7.903 1.00 34.86 C +ATOM 2077 CD2 PHE A 134 21.484 6.660 8.876 1.00 34.54 C +ATOM 2078 CE1 PHE A 134 21.661 4.611 7.017 1.00 38.16 C +ATOM 2079 CE2 PHE A 134 22.549 6.607 7.990 1.00 35.83 C +ATOM 2080 CZ PHE A 134 22.634 5.588 7.061 1.00 36.50 C +ATOM 2081 H PHE A 134 17.939 7.949 7.903 1.00 20.00 H +ATOM 2082 HA PHE A 134 17.950 5.661 8.177 1.00 20.00 H +ATOM 2083 HB2 PHE A 134 19.593 6.422 10.618 1.00 20.00 H +ATOM 2084 HB3 PHE A 134 19.184 4.721 10.212 1.00 20.00 H +ATOM 2085 HD1 PHE A 134 19.822 3.908 7.855 1.00 20.00 H +ATOM 2086 HD2 PHE A 134 21.414 7.470 9.587 1.00 20.00 H +ATOM 2087 HE1 PHE A 134 21.729 3.810 6.296 1.00 20.00 H +ATOM 2088 HE2 PHE A 134 23.316 7.366 8.026 1.00 20.00 H +ATOM 2089 HZ PHE A 134 23.463 5.556 6.369 1.00 20.00 H +ATOM 2090 N THR A 135 15.850 6.674 10.033 1.00 25.76 N +ATOM 2091 CA THR A 135 14.537 6.333 10.614 1.00 25.56 C +ATOM 2092 C THR A 135 13.603 6.000 9.455 1.00 25.08 C +ATOM 2093 O THR A 135 13.940 6.319 8.321 1.00 22.44 O +ATOM 2094 CB THR A 135 13.965 7.491 11.425 1.00 25.71 C +ATOM 2095 CG2 THR A 135 14.869 7.899 12.566 1.00 25.72 C +ATOM 2096 OG1 THR A 135 13.737 8.544 10.489 1.00 26.60 O +ATOM 2097 H THR A 135 15.978 7.582 9.633 1.00 20.00 H +ATOM 2098 HA THR A 135 14.634 5.451 11.264 1.00 20.00 H +ATOM 2099 HB THR A 135 13.003 7.167 11.849 1.00 20.00 H +ATOM 2100 HG1 THR A 135 14.569 8.914 10.219 1.00 20.00 H +ATOM 2101 HG21 THR A 135 14.411 8.734 13.116 1.00 20.00 H +ATOM 2102 HG22 THR A 135 15.009 7.046 13.246 1.00 20.00 H +ATOM 2103 HG23 THR A 135 15.844 8.214 12.166 1.00 20.00 H +ATOM 2104 N ILE A 136 12.465 5.401 9.760 1.00 25.64 N +ATOM 2105 CA ILE A 136 11.370 5.227 8.775 1.00 26.13 C +ATOM 2106 C ILE A 136 10.124 5.850 9.399 1.00 25.12 C +ATOM 2107 O ILE A 136 9.980 5.822 10.645 1.00 24.68 O +ATOM 2108 CB ILE A 136 11.203 3.749 8.370 1.00 27.20 C +ATOM 2109 CG1 ILE A 136 10.390 2.931 9.368 1.00 28.06 C +ATOM 2110 CG2 ILE A 136 12.553 3.081 8.105 1.00 26.35 C +ATOM 2111 CD1 ILE A 136 9.977 1.579 8.833 1.00 30.15 C +ATOM 2112 H ILE A 136 12.338 5.052 10.689 1.00 20.00 H +ATOM 2113 HA ILE A 136 11.619 5.799 7.869 1.00 20.00 H +ATOM 2114 HB ILE A 136 10.649 3.740 7.420 1.00 20.00 H +ATOM 2115 HG12 ILE A 136 10.998 2.779 10.272 1.00 20.00 H +ATOM 2116 HG13 ILE A 136 9.483 3.497 9.627 1.00 20.00 H +ATOM 2117 HG21 ILE A 136 12.393 2.031 7.820 1.00 20.00 H +ATOM 2118 HG22 ILE A 136 13.069 3.608 7.289 1.00 20.00 H +ATOM 2119 HG23 ILE A 136 13.168 3.124 9.016 1.00 20.00 H +ATOM 2120 HD11 ILE A 136 9.397 1.043 9.598 1.00 20.00 H +ATOM 2121 HD12 ILE A 136 9.360 1.714 7.933 1.00 20.00 H +ATOM 2122 HD13 ILE A 136 10.874 0.996 8.578 1.00 20.00 H +ATOM 2123 N LYS A 137 9.254 6.390 8.566 1.00 27.01 N +ATOM 2124 CA LYS A 137 7.964 6.952 9.018 1.00 29.93 C +ATOM 2125 C LYS A 137 6.923 5.871 8.762 1.00 28.18 C +ATOM 2126 O LYS A 137 6.386 5.812 7.630 1.00 24.91 O +ATOM 2127 CB LYS A 137 7.669 8.266 8.298 1.00 36.59 C +ATOM 2128 CG LYS A 137 8.608 9.413 8.638 1.00 40.30 C +ATOM 2129 CD LYS A 137 8.567 10.501 7.595 1.00 43.20 C +ATOM 2130 CE LYS A 137 9.162 11.809 8.062 1.00 46.33 C +ATOM 2131 NZ LYS A 137 9.561 12.655 6.907 1.00 45.02 N1+ +ATOM 2132 H LYS A 137 9.476 6.420 7.591 1.00 20.00 H +ATOM 2133 HA LYS A 137 8.012 7.147 10.100 1.00 20.00 H +ATOM 2134 HB2 LYS A 137 7.733 8.083 7.215 1.00 20.00 H +ATOM 2135 HB3 LYS A 137 6.646 8.575 8.558 1.00 20.00 H +ATOM 2136 HG2 LYS A 137 8.312 9.839 9.608 1.00 20.00 H +ATOM 2137 HG3 LYS A 137 9.635 9.024 8.706 1.00 20.00 H +ATOM 2138 HD2 LYS A 137 9.128 10.159 6.713 1.00 20.00 H +ATOM 2139 HD3 LYS A 137 7.517 10.676 7.316 1.00 20.00 H +ATOM 2140 HE2 LYS A 137 8.416 12.349 8.663 1.00 20.00 H +ATOM 2141 HE3 LYS A 137 10.049 11.601 8.679 1.00 20.00 H +ATOM 2142 HZ1 LYS A 137 9.482 13.620 7.157 1.00 20.00 H +ATOM 2143 HZ2 LYS A 137 10.508 12.452 6.656 1.00 20.00 H +ATOM 2144 HZ3 LYS A 137 8.962 12.462 6.130 1.00 20.00 H +ATOM 2145 N GLY A 138 6.674 5.058 9.785 1.00 25.16 N +ATOM 2146 CA GLY A 138 5.868 3.834 9.701 1.00 26.57 C +ATOM 2147 C GLY A 138 4.479 4.030 10.266 1.00 26.91 C +ATOM 2148 O GLY A 138 4.076 5.193 10.503 1.00 28.08 O +ATOM 2149 H GLY A 138 7.063 5.298 10.674 1.00 20.00 H +ATOM 2150 HA2 GLY A 138 5.783 3.536 8.645 1.00 20.00 H +ATOM 2151 HA3 GLY A 138 6.372 3.037 10.267 1.00 20.00 H +ATOM 2152 N SER A 139 3.775 2.917 10.463 1.00 25.50 N +ATOM 2153 CA SER A 139 2.521 2.817 11.241 1.00 27.42 C +ATOM 2154 C SER A 139 2.620 1.544 12.084 1.00 26.86 C +ATOM 2155 O SER A 139 2.423 0.439 11.529 1.00 26.94 O +ATOM 2156 CB SER A 139 1.310 2.845 10.333 1.00 28.43 C +ATOM 2157 OG SER A 139 0.104 2.844 11.090 1.00 34.32 O +ATOM 2158 H SER A 139 4.124 2.076 10.049 1.00 20.00 H +ATOM 2159 HA SER A 139 2.460 3.676 11.925 1.00 20.00 H +ATOM 2160 HB2 SER A 139 1.345 3.754 9.714 1.00 20.00 H +ATOM 2161 HB3 SER A 139 1.327 1.958 9.683 1.00 20.00 H +ATOM 2162 HG SER A 139 -0.607 2.515 10.553 1.00 20.00 H +ATOM 2163 N PHE A 140 3.020 1.684 13.350 1.00 26.86 N +ATOM 2164 CA PHE A 140 3.370 0.556 14.245 1.00 29.08 C +ATOM 2165 C PHE A 140 2.813 0.815 15.645 1.00 30.94 C +ATOM 2166 O PHE A 140 3.198 1.825 16.222 1.00 34.77 O +ATOM 2167 CB PHE A 140 4.893 0.398 14.332 1.00 30.40 C +ATOM 2168 CG PHE A 140 5.620 0.054 13.057 1.00 29.19 C +ATOM 2169 CD1 PHE A 140 5.572 -1.223 12.518 1.00 30.63 C +ATOM 2170 CD2 PHE A 140 6.412 0.999 12.425 1.00 30.45 C +ATOM 2171 CE1 PHE A 140 6.280 -1.536 11.365 1.00 29.67 C +ATOM 2172 CE2 PHE A 140 7.118 0.688 11.273 1.00 30.13 C +ATOM 2173 CZ PHE A 140 7.058 -0.581 10.745 1.00 30.82 C +ATOM 2174 H PHE A 140 3.088 2.611 13.719 1.00 20.00 H +ATOM 2175 HA PHE A 140 2.936 -0.376 13.853 1.00 20.00 H +ATOM 2176 HB2 PHE A 140 5.304 1.349 14.702 1.00 20.00 H +ATOM 2177 HB3 PHE A 140 5.103 -0.400 15.059 1.00 20.00 H +ATOM 2178 HD1 PHE A 140 4.977 -1.984 13.001 1.00 20.00 H +ATOM 2179 HD2 PHE A 140 6.481 1.995 12.837 1.00 20.00 H +ATOM 2180 HE1 PHE A 140 6.221 -2.532 10.952 1.00 20.00 H +ATOM 2181 HE2 PHE A 140 7.717 1.445 10.788 1.00 20.00 H +ATOM 2182 HZ PHE A 140 7.615 -0.827 9.853 1.00 20.00 H +ATOM 2183 N LEU A 141 1.928 -0.053 16.139 1.00 37.40 N +ATOM 2184 CA LEU A 141 1.415 -0.042 17.541 1.00 39.24 C +ATOM 2185 C LEU A 141 2.201 -1.065 18.365 1.00 38.38 C +ATOM 2186 O LEU A 141 2.946 -1.838 17.749 1.00 34.90 O +ATOM 2187 CB LEU A 141 -0.075 -0.387 17.529 1.00 42.09 C +ATOM 2188 CG LEU A 141 -0.946 0.496 16.637 1.00 46.70 C +ATOM 2189 CD1 LEU A 141 -2.371 -0.033 16.606 1.00 48.52 C +ATOM 2190 CD2 LEU A 141 -0.920 1.946 17.106 1.00 47.29 C +ATOM 2191 H LEU A 141 1.583 -0.763 15.525 1.00 20.00 H +ATOM 2192 HA LEU A 141 1.552 0.958 17.979 1.00 20.00 H +ATOM 2193 HB2 LEU A 141 -0.180 -1.426 17.184 1.00 20.00 H +ATOM 2194 HB3 LEU A 141 -0.451 -0.304 18.559 1.00 20.00 H +ATOM 2195 HG LEU A 141 -0.541 0.457 15.615 1.00 20.00 H +ATOM 2196 HD11 LEU A 141 -2.988 0.610 15.961 1.00 20.00 H +ATOM 2197 HD12 LEU A 141 -2.373 -1.059 16.209 1.00 20.00 H +ATOM 2198 HD13 LEU A 141 -2.784 -0.034 17.626 1.00 20.00 H +ATOM 2199 HD21 LEU A 141 -1.554 2.557 16.447 1.00 20.00 H +ATOM 2200 HD22 LEU A 141 -1.299 2.005 18.137 1.00 20.00 H +ATOM 2201 HD23 LEU A 141 0.113 2.323 17.073 1.00 20.00 H +ATOM 2202 N ASN A 142 2.030 -1.083 19.696 1.00 41.09 N +ATOM 2203 CA ASN A 142 2.559 -2.162 20.578 1.00 40.14 C +ATOM 2204 C ASN A 142 2.214 -3.510 19.933 1.00 35.60 C +ATOM 2205 O ASN A 142 1.062 -3.654 19.476 1.00 35.88 O +ATOM 2206 CB ASN A 142 1.985 -2.112 22.001 1.00 43.25 C +ATOM 2207 CG ASN A 142 2.623 -1.062 22.885 1.00 50.10 C +ATOM 2208 ND2 ASN A 142 1.958 -0.707 23.974 1.00 56.08 N +ATOM 2209 OD1 ASN A 142 3.720 -0.588 22.602 1.00 58.11 O +ATOM 2210 H ASN A 142 1.521 -0.333 20.118 1.00 20.00 H +ATOM 2211 HA ASN A 142 3.654 -2.073 20.639 1.00 20.00 H +ATOM 2212 HB2 ASN A 142 0.908 -1.899 21.932 1.00 20.00 H +ATOM 2213 HB3 ASN A 142 2.135 -3.096 22.469 1.00 20.00 H +ATOM 2214 HD21 ASN A 142 2.347 -0.031 24.599 1.00 20.00 H +ATOM 2215 HD22 ASN A 142 1.067 -1.115 24.171 1.00 20.00 H +ATOM 2216 N GLY A 143 3.177 -4.441 19.867 1.00 32.87 N +ATOM 2217 CA GLY A 143 2.987 -5.788 19.295 1.00 29.00 C +ATOM 2218 C GLY A 143 3.450 -5.891 17.846 1.00 28.01 C +ATOM 2219 O GLY A 143 3.522 -7.049 17.350 1.00 27.33 O +ATOM 2220 H GLY A 143 4.080 -4.208 20.228 1.00 20.00 H +ATOM 2221 HA2 GLY A 143 3.559 -6.509 19.898 1.00 20.00 H +ATOM 2222 HA3 GLY A 143 1.917 -6.040 19.340 1.00 20.00 H +ATOM 2223 N SER A 144 3.794 -4.759 17.206 1.00 27.98 N +ATOM 2224 CA SER A 144 4.181 -4.668 15.767 1.00 27.40 C +ATOM 2225 C SER A 144 5.661 -5.011 15.570 1.00 25.92 C +ATOM 2226 O SER A 144 6.043 -5.267 14.408 1.00 24.08 O +ATOM 2227 CB SER A 144 3.887 -3.314 15.187 1.00 28.66 C +ATOM 2228 OG SER A 144 4.735 -2.331 15.760 1.00 29.08 O +ATOM 2229 H SER A 144 3.790 -3.911 17.736 1.00 20.00 H +ATOM 2230 HA SER A 144 3.592 -5.410 15.209 1.00 20.00 H +ATOM 2231 HB2 SER A 144 4.050 -3.343 14.100 1.00 20.00 H +ATOM 2232 HB3 SER A 144 2.839 -3.052 15.393 1.00 20.00 H +ATOM 2233 HG SER A 144 4.320 -1.966 16.533 1.00 20.00 H +ATOM 2234 N CYS A 145 6.460 -5.022 16.651 1.00 24.46 N +ATOM 2235 CA CYS A 145 7.910 -5.307 16.601 1.00 24.69 C +ATOM 2236 C CYS A 145 8.121 -6.681 15.951 1.00 24.11 C +ATOM 2237 O CYS A 145 7.368 -7.631 16.243 1.00 23.30 O +ATOM 2238 CB CYS A 145 8.551 -5.224 17.985 1.00 27.81 C +ATOM 2239 SG CYS A 145 8.595 -3.544 18.663 1.00 30.98 S +ATOM 2240 H CYS A 145 6.049 -4.826 17.542 1.00 20.00 H +ATOM 2241 HA CYS A 145 8.392 -4.554 15.960 1.00 20.00 H +ATOM 2242 HB2 CYS A 145 7.977 -5.862 18.673 1.00 20.00 H +ATOM 2243 HB3 CYS A 145 9.583 -5.598 17.913 1.00 20.00 H +ATOM 2244 HG CYS A 145 7.360 -3.163 18.522 1.00 20.00 H +ATOM 2245 N GLY A 146 9.122 -6.783 15.086 1.00 23.82 N +ATOM 2246 CA GLY A 146 9.422 -8.010 14.331 1.00 23.83 C +ATOM 2247 C GLY A 146 8.734 -8.022 12.982 1.00 22.65 C +ATOM 2248 O GLY A 146 9.104 -8.879 12.159 1.00 24.83 O +ATOM 2249 H GLY A 146 9.704 -5.983 14.939 1.00 20.00 H +ATOM 2250 HA2 GLY A 146 10.509 -8.077 14.177 1.00 20.00 H +ATOM 2251 HA3 GLY A 146 9.080 -8.879 14.913 1.00 20.00 H +ATOM 2252 N SER A 147 7.753 -7.137 12.759 1.00 23.90 N +ATOM 2253 CA SER A 147 7.240 -6.804 11.396 1.00 22.39 C +ATOM 2254 C SER A 147 8.433 -6.451 10.496 1.00 22.54 C +ATOM 2255 O SER A 147 9.395 -5.835 10.995 1.00 20.93 O +ATOM 2256 CB SER A 147 6.255 -5.670 11.421 1.00 25.12 C +ATOM 2257 OG SER A 147 5.090 -6.037 12.134 1.00 24.54 O +ATOM 2258 H SER A 147 7.343 -6.675 13.546 1.00 20.00 H +ATOM 2259 HA SER A 147 6.744 -7.692 10.978 1.00 20.00 H +ATOM 2260 HB2 SER A 147 6.718 -4.800 11.909 1.00 20.00 H +ATOM 2261 HB3 SER A 147 5.979 -5.408 10.389 1.00 20.00 H +ATOM 2262 HG SER A 147 5.320 -6.243 13.032 1.00 20.00 H +ATOM 2263 N VAL A 148 8.393 -6.793 9.205 1.00 20.44 N +ATOM 2264 CA VAL A 148 9.628 -6.746 8.384 1.00 21.45 C +ATOM 2265 C VAL A 148 9.387 -5.896 7.147 1.00 20.91 C +ATOM 2266 O VAL A 148 8.235 -5.831 6.710 1.00 20.54 O +ATOM 2267 CB VAL A 148 10.155 -8.153 8.044 1.00 20.15 C +ATOM 2268 CG1 VAL A 148 10.401 -8.960 9.307 1.00 20.15 C +ATOM 2269 CG2 VAL A 148 9.271 -8.929 7.085 1.00 19.80 C +ATOM 2270 H VAL A 148 7.529 -7.081 8.791 1.00 20.00 H +ATOM 2271 HA VAL A 148 10.406 -6.245 8.978 1.00 20.00 H +ATOM 2272 HB VAL A 148 11.129 -8.019 7.551 1.00 20.00 H +ATOM 2273 HG11 VAL A 148 10.776 -9.958 9.038 1.00 20.00 H +ATOM 2274 HG12 VAL A 148 11.146 -8.445 9.932 1.00 20.00 H +ATOM 2275 HG13 VAL A 148 9.459 -9.061 9.867 1.00 20.00 H +ATOM 2276 HG21 VAL A 148 9.715 -9.917 6.895 1.00 20.00 H +ATOM 2277 HG22 VAL A 148 8.272 -9.055 7.528 1.00 20.00 H +ATOM 2278 HG23 VAL A 148 9.185 -8.377 6.137 1.00 20.00 H +ATOM 2279 N GLY A 149 10.438 -5.220 6.681 1.00 21.53 N +ATOM 2280 CA GLY A 149 10.449 -4.517 5.383 1.00 20.92 C +ATOM 2281 C GLY A 149 11.125 -5.377 4.343 1.00 20.10 C +ATOM 2282 O GLY A 149 12.021 -6.150 4.688 1.00 21.67 O +ATOM 2283 H GLY A 149 11.265 -5.188 7.242 1.00 20.00 H +ATOM 2284 HA2 GLY A 149 9.415 -4.311 5.070 1.00 20.00 H +ATOM 2285 HA3 GLY A 149 10.997 -3.569 5.486 1.00 20.00 H +ATOM 2286 N PHE A 150 10.686 -5.295 3.094 1.00 22.16 N +ATOM 2287 CA PHE A 150 11.161 -6.215 2.044 1.00 22.97 C +ATOM 2288 C PHE A 150 10.962 -5.565 0.675 1.00 23.81 C +ATOM 2289 O PHE A 150 10.148 -4.653 0.535 1.00 23.13 O +ATOM 2290 CB PHE A 150 10.410 -7.544 2.134 1.00 23.26 C +ATOM 2291 CG PHE A 150 8.923 -7.435 1.918 1.00 22.51 C +ATOM 2292 CD1 PHE A 150 8.072 -7.110 2.960 1.00 22.38 C +ATOM 2293 CD2 PHE A 150 8.376 -7.647 0.665 1.00 23.51 C +ATOM 2294 CE1 PHE A 150 6.705 -7.009 2.754 1.00 23.85 C +ATOM 2295 CE2 PHE A 150 7.010 -7.536 0.458 1.00 23.67 C +ATOM 2296 CZ PHE A 150 6.178 -7.213 1.497 1.00 23.92 C +ATOM 2297 H PHE A 150 10.016 -4.591 2.858 1.00 20.00 H +ATOM 2298 HA PHE A 150 12.234 -6.408 2.188 1.00 20.00 H +ATOM 2299 HB2 PHE A 150 10.819 -8.223 1.371 1.00 20.00 H +ATOM 2300 HB3 PHE A 150 10.582 -7.969 3.134 1.00 20.00 H +ATOM 2301 HD1 PHE A 150 8.478 -6.933 3.945 1.00 20.00 H +ATOM 2302 HD2 PHE A 150 9.022 -7.902 -0.162 1.00 20.00 H +ATOM 2303 HE1 PHE A 150 6.052 -6.770 3.580 1.00 20.00 H +ATOM 2304 HE2 PHE A 150 6.600 -7.705 -0.527 1.00 20.00 H +ATOM 2305 HZ PHE A 150 5.115 -7.119 1.332 1.00 20.00 H +ATOM 2306 N ASN A 151 11.729 -6.054 -0.280 1.00 26.50 N +ATOM 2307 CA ASN A 151 11.557 -5.841 -1.736 1.00 29.64 C +ATOM 2308 C ASN A 151 11.389 -7.219 -2.373 1.00 30.72 C +ATOM 2309 O ASN A 151 11.841 -8.219 -1.767 1.00 28.01 O +ATOM 2310 CB ASN A 151 12.744 -5.057 -2.293 1.00 29.94 C +ATOM 2311 CG ASN A 151 12.651 -3.591 -1.930 1.00 30.85 C +ATOM 2312 ND2 ASN A 151 13.318 -3.180 -0.860 1.00 31.56 N +ATOM 2313 OD1 ASN A 151 11.932 -2.845 -2.587 1.00 34.38 O +ATOM 2314 H ASN A 151 12.500 -6.623 0.006 1.00 20.00 H +ATOM 2315 HA ASN A 151 10.640 -5.260 -1.911 1.00 20.00 H +ATOM 2316 HB2 ASN A 151 13.674 -5.471 -1.877 1.00 20.00 H +ATOM 2317 HB3 ASN A 151 12.756 -5.155 -3.389 1.00 20.00 H +ATOM 2318 HD21 ASN A 151 13.245 -2.229 -0.561 1.00 20.00 H +ATOM 2319 HD22 ASN A 151 13.893 -3.821 -0.353 1.00 20.00 H +ATOM 2320 N ILE A 152 10.745 -7.282 -3.537 1.00 34.60 N +ATOM 2321 CA ILE A 152 10.629 -8.546 -4.313 1.00 38.24 C +ATOM 2322 C ILE A 152 11.127 -8.271 -5.728 1.00 41.69 C +ATOM 2323 O ILE A 152 10.615 -7.309 -6.326 1.00 35.61 O +ATOM 2324 CB ILE A 152 9.195 -9.099 -4.320 1.00 39.30 C +ATOM 2325 CG1 ILE A 152 8.571 -9.100 -2.927 1.00 35.77 C +ATOM 2326 CG2 ILE A 152 9.182 -10.491 -4.936 1.00 39.98 C +ATOM 2327 CD1 ILE A 152 7.148 -9.558 -2.928 1.00 35.33 C +ATOM 2328 H ILE A 152 10.325 -6.451 -3.902 1.00 20.00 H +ATOM 2329 HA ILE A 152 11.285 -9.302 -3.857 1.00 20.00 H +ATOM 2330 HB ILE A 152 8.587 -8.442 -4.960 1.00 20.00 H +ATOM 2331 HG12 ILE A 152 9.156 -9.772 -2.281 1.00 20.00 H +ATOM 2332 HG13 ILE A 152 8.610 -8.077 -2.524 1.00 20.00 H +ATOM 2333 HG21 ILE A 152 8.154 -10.882 -4.938 1.00 20.00 H +ATOM 2334 HG22 ILE A 152 9.557 -10.438 -5.969 1.00 20.00 H +ATOM 2335 HG23 ILE A 152 9.827 -11.159 -4.346 1.00 20.00 H +ATOM 2336 HD11 ILE A 152 6.755 -9.537 -1.901 1.00 20.00 H +ATOM 2337 HD12 ILE A 152 6.548 -8.890 -3.564 1.00 20.00 H +ATOM 2338 HD13 ILE A 152 7.093 -10.584 -3.321 1.00 20.00 H +ATOM 2339 N ASP A 153 12.097 -9.084 -6.174 1.00 45.20 N +ATOM 2340 CA ASP A 153 12.605 -9.202 -7.566 1.00 51.49 C +ATOM 2341 C ASP A 153 12.083 -10.523 -8.158 1.00 51.04 C +ATOM 2342 O ASP A 153 12.666 -11.601 -7.886 1.00 49.97 O +ATOM 2343 CB ASP A 153 14.130 -9.091 -7.588 1.00 58.15 C +ATOM 2344 CG ASP A 153 14.735 -9.212 -8.979 1.00 64.07 C +ATOM 2345 OD1 ASP A 153 14.550 -8.277 -9.785 1.00 63.39 O +ATOM 2346 OD2 ASP A 153 15.383 -10.248 -9.244 1.00 68.40 O1- +ATOM 2347 H ASP A 153 12.526 -9.677 -5.493 1.00 20.00 H +ATOM 2348 HA ASP A 153 12.193 -8.375 -8.163 1.00 20.00 H +ATOM 2349 HB2 ASP A 153 14.413 -8.113 -7.171 1.00 20.00 H +ATOM 2350 HB3 ASP A 153 14.545 -9.892 -6.959 1.00 20.00 H +ATOM 2351 N TYR A 154 11.002 -10.426 -8.939 0.50 51.24 N +ATOM 2352 CA TYR A 154 10.259 -11.552 -9.566 0.50 52.62 C +ATOM 2353 C TYR A 154 9.747 -12.509 -8.479 0.50 50.87 C +ATOM 2354 O TYR A 154 8.563 -12.398 -8.109 0.50 50.62 O +ATOM 2355 CB TYR A 154 11.121 -12.266 -10.612 0.50 55.35 C +ATOM 2356 CG TYR A 154 10.492 -13.518 -11.167 0.50 58.49 C +ATOM 2357 CD1 TYR A 154 9.157 -13.536 -11.534 0.50 59.94 C +ATOM 2358 CD2 TYR A 154 11.222 -14.687 -11.315 0.50 60.24 C +ATOM 2359 CE1 TYR A 154 8.560 -14.681 -12.036 0.50 61.28 C +ATOM 2360 CE2 TYR A 154 10.642 -15.840 -11.817 0.50 61.66 C +ATOM 2361 CZ TYR A 154 9.305 -15.838 -12.178 0.50 62.26 C +ATOM 2362 OH TYR A 154 8.722 -16.968 -12.674 0.50 64.28 O +ATOM 2363 H TYR A 154 10.659 -9.504 -9.120 0.50 20.00 H +ATOM 2364 HA TYR A 154 9.382 -11.138 -10.084 0.50 20.00 H +ATOM 2365 HB2 TYR A 154 11.303 -11.571 -11.445 0.50 20.00 H +ATOM 2366 HB3 TYR A 154 12.079 -12.537 -10.145 0.50 20.00 H +ATOM 2367 HD1 TYR A 154 8.568 -12.637 -11.427 0.50 20.00 H +ATOM 2368 HD2 TYR A 154 12.264 -14.699 -11.033 0.50 20.00 H +ATOM 2369 HE1 TYR A 154 7.517 -14.670 -12.315 0.50 20.00 H +ATOM 2370 HE2 TYR A 154 11.231 -16.739 -11.927 0.50 20.00 H +ATOM 2371 HH TYR A 154 9.395 -17.597 -12.905 0.50 20.00 H +ATOM 2372 N ASP A 155 10.607 -13.410 -7.988 1.00 49.70 N +ATOM 2373 CA ASP A 155 10.213 -14.473 -7.017 1.00 48.21 C +ATOM 2374 C ASP A 155 11.110 -14.436 -5.779 1.00 40.44 C +ATOM 2375 O ASP A 155 10.904 -15.270 -4.893 1.00 41.65 O +ATOM 2376 CB ASP A 155 10.259 -15.856 -7.671 1.00 49.76 C +ATOM 2377 CG ASP A 155 11.644 -16.286 -8.131 1.00 55.49 C +ATOM 2378 OD1 ASP A 155 12.492 -15.394 -8.388 1.00 55.02 O +ATOM 2379 OD2 ASP A 155 11.860 -17.512 -8.246 1.00 59.24 O1- +ATOM 2380 H ASP A 155 11.561 -13.369 -8.287 1.00 20.00 H +ATOM 2381 HA ASP A 155 9.179 -14.284 -6.694 1.00 20.00 H +ATOM 2382 HB2 ASP A 155 9.894 -16.594 -6.942 1.00 20.00 H +ATOM 2383 HB3 ASP A 155 9.593 -15.845 -8.547 1.00 20.00 H +ATOM 2384 N CYS A 156 12.069 -13.517 -5.723 1.00 38.25 N +ATOM 2385 CA CYS A 156 13.052 -13.433 -4.614 1.00 35.83 C +ATOM 2386 C CYS A 156 12.713 -12.252 -3.697 1.00 35.56 C +ATOM 2387 O CYS A 156 12.788 -11.092 -4.134 1.00 34.56 O +ATOM 2388 CB CYS A 156 14.477 -13.317 -5.131 1.00 34.30 C +ATOM 2389 SG CYS A 156 15.684 -13.264 -3.783 1.00 38.43 S +ATOM 2390 H CYS A 156 12.131 -12.849 -6.465 1.00 20.00 H +ATOM 2391 HA CYS A 156 12.982 -14.354 -4.017 1.00 20.00 H +ATOM 2392 HB2 CYS A 156 14.695 -14.186 -5.769 1.00 20.00 H +ATOM 2393 HB3 CYS A 156 14.566 -12.395 -5.724 1.00 20.00 H +ATOM 2394 HG CYS A 156 15.361 -12.162 -3.174 1.00 20.00 H +ATOM 2395 N VAL A 157 12.386 -12.558 -2.446 1.00 34.33 N +ATOM 2396 CA VAL A 157 12.124 -11.559 -1.378 1.00 31.38 C +ATOM 2397 C VAL A 157 13.465 -11.177 -0.762 1.00 31.28 C +ATOM 2398 O VAL A 157 14.122 -12.053 -0.182 1.00 30.66 O +ATOM 2399 CB VAL A 157 11.158 -12.127 -0.329 1.00 29.35 C +ATOM 2400 CG1 VAL A 157 10.886 -11.141 0.802 1.00 27.62 C +ATOM 2401 CG2 VAL A 157 9.863 -12.567 -0.993 1.00 30.27 C +ATOM 2402 H VAL A 157 12.311 -13.526 -2.207 1.00 20.00 H +ATOM 2403 HA VAL A 157 11.671 -10.661 -1.824 1.00 20.00 H +ATOM 2404 HB VAL A 157 11.630 -13.018 0.110 1.00 20.00 H +ATOM 2405 HG11 VAL A 157 10.191 -11.594 1.525 1.00 20.00 H +ATOM 2406 HG12 VAL A 157 11.831 -10.894 1.308 1.00 20.00 H +ATOM 2407 HG13 VAL A 157 10.440 -10.224 0.389 1.00 20.00 H +ATOM 2408 HG21 VAL A 157 9.179 -12.972 -0.232 1.00 20.00 H +ATOM 2409 HG22 VAL A 157 9.392 -11.704 -1.487 1.00 20.00 H +ATOM 2410 HG23 VAL A 157 10.080 -13.344 -1.741 1.00 20.00 H +ATOM 2411 N SER A 158 13.847 -9.911 -0.905 1.00 31.52 N +ATOM 2412 CA SER A 158 15.010 -9.301 -0.222 1.00 30.47 C +ATOM 2413 C SER A 158 14.506 -8.613 1.040 1.00 28.63 C +ATOM 2414 O SER A 158 13.986 -7.488 0.928 1.00 28.07 O +ATOM 2415 CB SER A 158 15.739 -8.327 -1.119 1.00 31.62 C +ATOM 2416 OG SER A 158 16.222 -8.974 -2.281 1.00 31.13 O +ATOM 2417 H SER A 158 13.311 -9.330 -1.517 1.00 20.00 H +ATOM 2418 HA SER A 158 15.710 -10.097 0.072 1.00 20.00 H +ATOM 2419 HB2 SER A 158 15.048 -7.524 -1.415 1.00 20.00 H +ATOM 2420 HB3 SER A 158 16.588 -7.896 -0.568 1.00 20.00 H +ATOM 2421 HG SER A 158 15.533 -9.511 -2.654 1.00 20.00 H +ATOM 2422 N PHE A 159 14.681 -9.246 2.202 1.00 28.84 N +ATOM 2423 CA PHE A 159 14.343 -8.629 3.506 1.00 25.76 C +ATOM 2424 C PHE A 159 15.408 -7.602 3.862 1.00 24.99 C +ATOM 2425 O PHE A 159 16.593 -7.933 3.856 1.00 23.88 O +ATOM 2426 CB PHE A 159 14.216 -9.680 4.611 1.00 26.06 C +ATOM 2427 CG PHE A 159 13.094 -10.656 4.367 1.00 23.91 C +ATOM 2428 CD1 PHE A 159 11.783 -10.311 4.649 1.00 24.54 C +ATOM 2429 CD2 PHE A 159 13.349 -11.907 3.826 1.00 23.92 C +ATOM 2430 CE1 PHE A 159 10.753 -11.206 4.415 1.00 21.12 C +ATOM 2431 CE2 PHE A 159 12.320 -12.804 3.605 1.00 21.94 C +ATOM 2432 CZ PHE A 159 11.027 -12.453 3.915 1.00 22.93 C +ATOM 2433 H PHE A 159 15.055 -10.173 2.192 1.00 20.00 H +ATOM 2434 HA PHE A 159 13.378 -8.109 3.413 1.00 20.00 H +ATOM 2435 HB2 PHE A 159 15.161 -10.240 4.673 1.00 20.00 H +ATOM 2436 HB3 PHE A 159 14.032 -9.165 5.565 1.00 20.00 H +ATOM 2437 HD1 PHE A 159 11.562 -9.335 5.055 1.00 20.00 H +ATOM 2438 HD2 PHE A 159 14.362 -12.184 3.575 1.00 20.00 H +ATOM 2439 HE1 PHE A 159 9.733 -10.922 4.626 1.00 20.00 H +ATOM 2440 HE2 PHE A 159 12.531 -13.778 3.190 1.00 20.00 H +ATOM 2441 HZ PHE A 159 10.226 -13.161 3.764 1.00 20.00 H +ATOM 2442 N CYS A 160 14.984 -6.392 4.207 1.00 24.44 N +ATOM 2443 CA CYS A 160 15.905 -5.266 4.493 1.00 24.42 C +ATOM 2444 C CYS A 160 15.678 -4.700 5.886 1.00 24.75 C +ATOM 2445 O CYS A 160 16.612 -4.070 6.395 1.00 26.37 O +ATOM 2446 CB CYS A 160 15.776 -4.153 3.459 1.00 23.37 C +ATOM 2447 SG CYS A 160 14.089 -3.562 3.228 1.00 26.06 S +ATOM 2448 H CYS A 160 13.999 -6.233 4.277 1.00 20.00 H +ATOM 2449 HA CYS A 160 16.937 -5.646 4.449 1.00 20.00 H +ATOM 2450 HB2 CYS A 160 16.398 -3.306 3.783 1.00 20.00 H +ATOM 2451 HB3 CYS A 160 16.145 -4.532 2.495 1.00 20.00 H +ATOM 2452 HG CYS A 160 13.859 -2.955 4.354 1.00 20.00 H +ATOM 2453 N TYR A 161 14.490 -4.871 6.462 1.00 24.12 N +ATOM 2454 CA TYR A 161 14.109 -4.196 7.721 1.00 22.18 C +ATOM 2455 C TYR A 161 13.386 -5.171 8.641 1.00 21.49 C +ATOM 2456 O TYR A 161 12.451 -5.877 8.247 1.00 19.11 O +ATOM 2457 CB TYR A 161 13.255 -2.956 7.429 1.00 23.31 C +ATOM 2458 CG TYR A 161 12.869 -2.142 8.636 1.00 23.59 C +ATOM 2459 CD1 TYR A 161 13.751 -1.221 9.176 1.00 25.03 C +ATOM 2460 CD2 TYR A 161 11.604 -2.231 9.191 1.00 23.30 C +ATOM 2461 CE1 TYR A 161 13.399 -0.441 10.266 1.00 25.54 C +ATOM 2462 CE2 TYR A 161 11.241 -1.465 10.285 1.00 24.31 C +ATOM 2463 CZ TYR A 161 12.136 -0.560 10.821 1.00 24.41 C +ATOM 2464 OH TYR A 161 11.792 0.198 11.906 1.00 25.13 O +ATOM 2465 H TYR A 161 13.828 -5.481 6.025 1.00 20.00 H +ATOM 2466 HA TYR A 161 15.025 -3.863 8.231 1.00 20.00 H +ATOM 2467 HB2 TYR A 161 13.822 -2.305 6.747 1.00 20.00 H +ATOM 2468 HB3 TYR A 161 12.331 -3.289 6.934 1.00 20.00 H +ATOM 2469 HD1 TYR A 161 14.732 -1.108 8.739 1.00 20.00 H +ATOM 2470 HD2 TYR A 161 10.885 -2.913 8.761 1.00 20.00 H +ATOM 2471 HE1 TYR A 161 14.109 0.259 10.682 1.00 20.00 H +ATOM 2472 HE2 TYR A 161 10.258 -1.575 10.719 1.00 20.00 H +ATOM 2473 HH TYR A 161 10.884 0.466 11.830 1.00 20.00 H +ATOM 2474 N MET A 162 13.762 -5.116 9.910 1.00 20.84 N +ATOM 2475 CA MET A 162 12.920 -5.651 11.006 1.00 22.22 C +ATOM 2476 C MET A 162 12.631 -4.512 11.983 1.00 20.99 C +ATOM 2477 O MET A 162 13.579 -3.816 12.375 1.00 19.68 O +ATOM 2478 CB MET A 162 13.606 -6.805 11.730 1.00 23.74 C +ATOM 2479 CG MET A 162 12.774 -7.321 12.888 1.00 25.59 C +ATOM 2480 SD MET A 162 13.301 -8.923 13.452 1.00 26.47 S +ATOM 2481 CE MET A 162 12.529 -9.954 12.209 1.00 30.78 C +ATOM 2482 H MET A 162 14.643 -4.700 10.136 1.00 20.00 H +ATOM 2483 HA MET A 162 11.967 -6.010 10.591 1.00 20.00 H +ATOM 2484 HB2 MET A 162 13.769 -7.626 11.016 1.00 20.00 H +ATOM 2485 HB3 MET A 162 14.575 -6.457 12.116 1.00 20.00 H +ATOM 2486 HG2 MET A 162 12.854 -6.610 13.723 1.00 20.00 H +ATOM 2487 HG3 MET A 162 11.725 -7.389 12.564 1.00 20.00 H +ATOM 2488 HE1 MET A 162 12.954 -10.967 12.257 1.00 20.00 H +ATOM 2489 HE2 MET A 162 11.446 -10.002 12.394 1.00 20.00 H +ATOM 2490 HE3 MET A 162 12.712 -9.526 11.212 1.00 20.00 H +ATOM 2491 N HIS A 163 11.365 -4.315 12.344 1.00 18.88 N +ATOM 2492 CA HIS A 163 10.942 -3.208 13.238 1.00 18.51 C +ATOM 2493 C HIS A 163 11.301 -3.487 14.692 1.00 19.19 C +ATOM 2494 O HIS A 163 10.931 -4.582 15.199 1.00 18.83 O +ATOM 2495 CB HIS A 163 9.432 -3.008 13.188 1.00 18.54 C +ATOM 2496 CG HIS A 163 9.084 -1.812 13.980 1.00 17.71 C +ATOM 2497 CD2 HIS A 163 8.240 -1.633 15.007 1.00 18.23 C +ATOM 2498 ND1 HIS A 163 9.739 -0.635 13.788 1.00 18.76 N +ATOM 2499 CE1 HIS A 163 9.271 0.248 14.634 1.00 20.04 C +ATOM 2500 NE2 HIS A 163 8.362 -0.337 15.399 1.00 18.07 N +ATOM 2501 H HIS A 163 10.667 -4.941 11.997 1.00 20.00 H +ATOM 2502 HA HIS A 163 11.434 -2.276 12.923 1.00 20.00 H +ATOM 2503 HB2 HIS A 163 9.112 -2.867 12.145 1.00 20.00 H +ATOM 2504 HB3 HIS A 163 8.928 -3.890 13.610 1.00 20.00 H +ATOM 2505 HD2 HIS A 163 7.588 -2.377 15.440 1.00 20.00 H +ATOM 2506 HE1 HIS A 163 9.576 1.282 14.697 1.00 20.00 H +ATOM 2507 HE2 HIS A 163 7.852 0.100 16.140 1.00 20.00 H +ATOM 2508 N HIS A 164 11.957 -2.535 15.357 1.00 19.84 N +ATOM 2509 CA HIS A 164 12.322 -2.702 16.785 1.00 21.52 C +ATOM 2510 C HIS A 164 11.701 -1.668 17.713 1.00 23.98 C +ATOM 2511 O HIS A 164 11.223 -2.062 18.778 1.00 27.99 O +ATOM 2512 CB HIS A 164 13.835 -2.678 17.010 1.00 20.11 C +ATOM 2513 CG HIS A 164 14.527 -3.928 16.572 1.00 19.54 C +ATOM 2514 CD2 HIS A 164 14.631 -4.483 15.351 1.00 17.67 C +ATOM 2515 ND1 HIS A 164 15.238 -4.732 17.445 1.00 18.43 N +ATOM 2516 CE1 HIS A 164 15.741 -5.743 16.767 1.00 19.80 C +ATOM 2517 NE2 HIS A 164 15.380 -5.609 15.464 1.00 18.58 N +ATOM 2518 H HIS A 164 12.208 -1.691 14.883 1.00 20.00 H +ATOM 2519 HA HIS A 164 11.961 -3.689 17.109 1.00 20.00 H +ATOM 2520 HB2 HIS A 164 14.257 -1.832 16.447 1.00 20.00 H +ATOM 2521 HB3 HIS A 164 14.024 -2.534 18.084 1.00 20.00 H +ATOM 2522 HD1 HIS A 164 15.351 -4.572 18.426 1.00 20.00 H +ATOM 2523 HD2 HIS A 164 14.195 -4.100 14.440 1.00 20.00 H +ATOM 2524 HE1 HIS A 164 16.339 -6.543 17.177 1.00 20.00 H +ATOM 2525 HE2 HIS A 164 15.623 -6.231 14.719 1.00 20.00 H +ATOM 2526 N MET A 165 11.633 -0.405 17.301 0.72 25.14 N +ATOM 2527 CA MET A 165 11.496 0.692 18.288 0.72 27.18 C +ATOM 2528 C MET A 165 10.804 1.919 17.686 0.72 27.45 C +ATOM 2529 O MET A 165 11.001 2.207 16.489 0.72 25.90 O +ATOM 2530 CB MET A 165 12.906 1.002 18.799 0.72 28.67 C +ATOM 2531 CG MET A 165 13.160 2.402 19.264 0.72 30.59 C +ATOM 2532 SD MET A 165 14.804 2.407 20.024 0.72 32.56 S +ATOM 2533 CE MET A 165 15.813 2.932 18.645 0.72 31.58 C +ATOM 2534 H MET A 165 11.674 -0.195 16.324 0.72 20.00 H +ATOM 2535 HA MET A 165 10.892 0.336 19.136 0.72 20.00 H +ATOM 2536 HB2 MET A 165 13.110 0.328 19.644 0.72 20.00 H +ATOM 2537 HB3 MET A 165 13.611 0.789 17.982 0.72 20.00 H +ATOM 2538 HG2 MET A 165 13.135 3.096 18.411 0.72 20.00 H +ATOM 2539 HG3 MET A 165 12.400 2.700 20.002 0.72 20.00 H +ATOM 2540 HE1 MET A 165 16.770 3.326 19.019 0.72 20.00 H +ATOM 2541 HE2 MET A 165 16.003 2.075 17.983 0.72 20.00 H +ATOM 2542 HE3 MET A 165 15.287 3.719 18.084 0.72 20.00 H +ATOM 2543 N GLU A 166 9.997 2.593 18.511 1.00 26.84 N +ATOM 2544 CA GLU A 166 9.428 3.919 18.179 1.00 26.98 C +ATOM 2545 C GLU A 166 10.226 4.946 18.973 1.00 27.90 C +ATOM 2546 O GLU A 166 10.354 4.748 20.197 1.00 26.21 O +ATOM 2547 CB GLU A 166 7.956 3.974 18.557 1.00 30.02 C +ATOM 2548 CG GLU A 166 7.269 5.243 18.093 1.00 31.39 C +ATOM 2549 CD GLU A 166 5.765 5.105 18.190 1.00 34.41 C +ATOM 2550 OE1 GLU A 166 5.283 4.934 19.344 1.00 35.43 O +ATOM 2551 OE2 GLU A 166 5.103 5.071 17.116 1.00 29.86 O1- +ATOM 2552 H GLU A 166 9.767 2.183 19.393 1.00 20.00 H +ATOM 2553 HA GLU A 166 9.539 4.119 17.103 1.00 20.00 H +ATOM 2554 HB2 GLU A 166 7.445 3.113 18.101 1.00 20.00 H +ATOM 2555 HB3 GLU A 166 7.873 3.912 19.652 1.00 20.00 H +ATOM 2556 HG2 GLU A 166 7.596 6.082 18.725 1.00 20.00 H +ATOM 2557 HG3 GLU A 166 7.546 5.442 17.047 1.00 20.00 H +ATOM 2558 N LEU A 167 10.777 5.964 18.311 1.00 31.84 N +ATOM 2559 CA LEU A 167 11.427 7.121 18.984 1.00 34.56 C +ATOM 2560 C LEU A 167 10.340 7.943 19.664 1.00 36.00 C +ATOM 2561 O LEU A 167 9.193 7.893 19.241 1.00 35.01 O +ATOM 2562 CB LEU A 167 12.191 7.949 17.946 1.00 34.26 C +ATOM 2563 CG LEU A 167 13.312 7.203 17.223 1.00 37.30 C +ATOM 2564 CD1 LEU A 167 14.210 8.172 16.471 1.00 39.66 C +ATOM 2565 CD2 LEU A 167 14.133 6.371 18.197 1.00 37.20 C +ATOM 2566 H LEU A 167 10.752 5.949 17.311 1.00 20.00 H +ATOM 2567 HA LEU A 167 12.134 6.757 19.744 1.00 20.00 H +ATOM 2568 HB2 LEU A 167 11.471 8.298 17.191 1.00 20.00 H +ATOM 2569 HB3 LEU A 167 12.633 8.816 18.459 1.00 20.00 H +ATOM 2570 HG LEU A 167 12.853 6.522 16.492 1.00 20.00 H +ATOM 2571 HD11 LEU A 167 15.007 7.612 15.960 1.00 20.00 H +ATOM 2572 HD12 LEU A 167 13.614 8.722 15.728 1.00 20.00 H +ATOM 2573 HD13 LEU A 167 14.658 8.883 17.181 1.00 20.00 H +ATOM 2574 HD21 LEU A 167 14.930 5.846 17.650 1.00 20.00 H +ATOM 2575 HD22 LEU A 167 14.581 7.030 18.955 1.00 20.00 H +ATOM 2576 HD23 LEU A 167 13.481 5.635 18.690 1.00 20.00 H +ATOM 2577 N PRO A 168 10.648 8.695 20.747 1.00 38.73 N +ATOM 2578 CA PRO A 168 9.653 9.557 21.384 1.00 39.41 C +ATOM 2579 C PRO A 168 9.010 10.582 20.441 1.00 38.98 C +ATOM 2580 O PRO A 168 7.999 11.127 20.821 1.00 41.98 O +ATOM 2581 CB PRO A 168 10.439 10.257 22.501 1.00 43.43 C +ATOM 2582 CG PRO A 168 11.577 9.297 22.805 1.00 42.83 C +ATOM 2583 CD PRO A 168 11.936 8.701 21.459 1.00 41.31 C +ATOM 2584 HA PRO A 168 8.861 8.943 21.837 1.00 20.00 H +ATOM 2585 HB2 PRO A 168 10.827 11.227 22.158 1.00 20.00 H +ATOM 2586 HB3 PRO A 168 9.807 10.408 23.389 1.00 20.00 H +ATOM 2587 HG2 PRO A 168 12.435 9.834 23.234 1.00 20.00 H +ATOM 2588 HG3 PRO A 168 11.249 8.513 23.503 1.00 20.00 H +ATOM 2589 HD2 PRO A 168 12.331 7.680 21.571 1.00 20.00 H +ATOM 2590 HD3 PRO A 168 12.675 9.325 20.935 1.00 20.00 H +ATOM 2591 N THR A 169 9.578 10.792 19.249 1.00 36.59 N +ATOM 2592 CA THR A 169 9.026 11.662 18.173 1.00 37.07 C +ATOM 2593 C THR A 169 8.107 10.885 17.230 1.00 37.63 C +ATOM 2594 O THR A 169 7.735 11.464 16.206 1.00 35.64 O +ATOM 2595 CB THR A 169 10.139 12.283 17.328 1.00 37.23 C +ATOM 2596 CG2 THR A 169 11.056 13.167 18.146 1.00 39.66 C +ATOM 2597 OG1 THR A 169 10.872 11.215 16.735 1.00 36.03 O +ATOM 2598 H THR A 169 10.444 10.327 19.065 1.00 20.00 H +ATOM 2599 HA THR A 169 8.445 12.474 18.634 1.00 20.00 H +ATOM 2600 HB THR A 169 9.674 12.896 16.541 1.00 20.00 H +ATOM 2601 HG1 THR A 169 11.266 11.513 15.924 1.00 20.00 H +ATOM 2602 HG21 THR A 169 11.837 13.588 17.495 1.00 20.00 H +ATOM 2603 HG22 THR A 169 10.473 13.984 18.595 1.00 20.00 H +ATOM 2604 HG23 THR A 169 11.525 12.571 18.943 1.00 20.00 H +ATOM 2605 N GLY A 170 7.784 9.624 17.550 1.00 35.85 N +ATOM 2606 CA GLY A 170 6.824 8.794 16.794 1.00 35.66 C +ATOM 2607 C GLY A 170 7.321 8.385 15.414 1.00 31.97 C +ATOM 2608 O GLY A 170 6.484 8.070 14.565 1.00 32.51 O +ATOM 2609 H GLY A 170 8.221 9.219 18.353 1.00 20.00 H +ATOM 2610 HA2 GLY A 170 6.622 7.882 17.374 1.00 20.00 H +ATOM 2611 HA3 GLY A 170 5.892 9.365 16.672 1.00 20.00 H +ATOM 2612 N VAL A 171 8.633 8.420 15.176 1.00 31.49 N +ATOM 2613 CA VAL A 171 9.262 7.814 13.970 1.00 29.10 C +ATOM 2614 C VAL A 171 9.837 6.485 14.437 1.00 24.56 C +ATOM 2615 O VAL A 171 9.945 6.259 15.671 1.00 24.96 O +ATOM 2616 CB VAL A 171 10.347 8.689 13.305 1.00 31.06 C +ATOM 2617 CG1 VAL A 171 9.801 10.028 12.844 1.00 35.16 C +ATOM 2618 CG2 VAL A 171 11.555 8.885 14.198 1.00 30.45 C +ATOM 2619 H VAL A 171 9.224 8.876 15.841 1.00 20.00 H +ATOM 2620 HA VAL A 171 8.479 7.612 13.224 1.00 20.00 H +ATOM 2621 HB VAL A 171 10.688 8.150 12.409 1.00 20.00 H +ATOM 2622 HG11 VAL A 171 10.608 10.613 12.379 1.00 20.00 H +ATOM 2623 HG12 VAL A 171 8.998 9.863 12.111 1.00 20.00 H +ATOM 2624 HG13 VAL A 171 9.401 10.578 13.709 1.00 20.00 H +ATOM 2625 HG21 VAL A 171 12.296 9.512 13.681 1.00 20.00 H +ATOM 2626 HG22 VAL A 171 11.245 9.378 15.131 1.00 20.00 H +ATOM 2627 HG23 VAL A 171 12.001 7.907 14.431 1.00 20.00 H +ATOM 2628 N HIS A 172 10.221 5.654 13.485 1.00 23.44 N +ATOM 2629 CA HIS A 172 10.500 4.220 13.721 1.00 23.86 C +ATOM 2630 C HIS A 172 11.966 3.930 13.396 1.00 23.50 C +ATOM 2631 O HIS A 172 12.514 4.547 12.451 1.00 24.78 O +ATOM 2632 CB HIS A 172 9.458 3.405 12.967 1.00 24.08 C +ATOM 2633 CG HIS A 172 8.079 3.773 13.389 1.00 24.13 C +ATOM 2634 CD2 HIS A 172 7.477 3.735 14.600 1.00 26.07 C +ATOM 2635 ND1 HIS A 172 7.153 4.287 12.501 1.00 23.42 N +ATOM 2636 CE1 HIS A 172 6.025 4.536 13.142 1.00 26.23 C +ATOM 2637 NE2 HIS A 172 6.192 4.203 14.445 1.00 25.94 N +ATOM 2638 H HIS A 172 10.329 6.012 12.558 1.00 20.00 H +ATOM 2639 HA HIS A 172 10.358 4.021 14.794 1.00 20.00 H +ATOM 2640 HB2 HIS A 172 9.566 3.594 11.889 1.00 20.00 H +ATOM 2641 HB3 HIS A 172 9.622 2.336 13.170 1.00 20.00 H +ATOM 2642 HD2 HIS A 172 7.925 3.398 15.523 1.00 20.00 H +ATOM 2643 HE1 HIS A 172 5.123 4.937 12.703 1.00 20.00 H +ATOM 2644 HE2 HIS A 172 5.504 4.283 15.166 1.00 20.00 H +ATOM 2645 N ALA A 173 12.578 3.105 14.237 1.00 21.36 N +ATOM 2646 CA ALA A 173 13.957 2.594 14.110 1.00 19.55 C +ATOM 2647 C ALA A 173 13.947 1.066 14.145 1.00 20.08 C +ATOM 2648 O ALA A 173 13.122 0.428 14.879 1.00 18.34 O +ATOM 2649 CB ALA A 173 14.810 3.169 15.214 1.00 19.49 C +ATOM 2650 H ALA A 173 12.055 2.801 15.033 1.00 20.00 H +ATOM 2651 HA ALA A 173 14.371 2.916 13.143 1.00 20.00 H +ATOM 2652 HB1 ALA A 173 15.838 2.789 15.120 1.00 20.00 H +ATOM 2653 HB2 ALA A 173 14.817 4.266 15.138 1.00 20.00 H +ATOM 2654 HB3 ALA A 173 14.397 2.872 16.189 1.00 20.00 H +ATOM 2655 N GLY A 174 14.884 0.474 13.406 1.00 19.44 N +ATOM 2656 CA GLY A 174 14.964 -0.983 13.297 1.00 18.02 C +ATOM 2657 C GLY A 174 16.278 -1.425 12.725 1.00 17.43 C +ATOM 2658 O GLY A 174 17.167 -0.574 12.493 1.00 18.38 O +ATOM 2659 H GLY A 174 15.548 1.038 12.915 1.00 20.00 H +ATOM 2660 HA2 GLY A 174 14.845 -1.422 14.298 1.00 20.00 H +ATOM 2661 HA3 GLY A 174 14.153 -1.337 12.643 1.00 20.00 H +ATOM 2662 N THR A 175 16.359 -2.716 12.446 1.00 18.96 N +ATOM 2663 CA THR A 175 17.615 -3.373 12.054 1.00 19.06 C +ATOM 2664 C THR A 175 17.458 -3.959 10.659 1.00 19.01 C +ATOM 2665 O THR A 175 16.331 -4.123 10.187 1.00 19.90 O +ATOM 2666 CB THR A 175 18.004 -4.464 13.048 1.00 20.19 C +ATOM 2667 CG2 THR A 175 18.127 -3.972 14.472 1.00 19.36 C +ATOM 2668 OG1 THR A 175 17.042 -5.501 12.927 1.00 18.40 O +ATOM 2669 H THR A 175 15.529 -3.270 12.504 1.00 20.00 H +ATOM 2670 HA THR A 175 18.420 -2.624 12.028 1.00 20.00 H +ATOM 2671 HB THR A 175 18.987 -4.854 12.743 1.00 20.00 H +ATOM 2672 HG1 THR A 175 17.291 -6.083 12.219 1.00 20.00 H +ATOM 2673 HG21 THR A 175 18.408 -4.810 15.127 1.00 20.00 H +ATOM 2674 HG22 THR A 175 18.899 -3.190 14.524 1.00 20.00 H +ATOM 2675 HG23 THR A 175 17.163 -3.557 14.801 1.00 20.00 H +ATOM 2676 N ASP A 176 18.564 -4.374 10.087 1.00 19.54 N +ATOM 2677 CA ASP A 176 18.543 -5.374 8.990 1.00 20.92 C +ATOM 2678 C ASP A 176 18.291 -6.753 9.613 1.00 20.72 C +ATOM 2679 O ASP A 176 18.112 -6.853 10.865 1.00 20.87 O +ATOM 2680 CB ASP A 176 19.805 -5.271 8.128 1.00 22.57 C +ATOM 2681 CG ASP A 176 21.087 -5.455 8.907 1.00 22.78 C +ATOM 2682 OD1 ASP A 176 21.039 -6.118 9.986 1.00 22.33 O +ATOM 2683 OD2 ASP A 176 22.095 -4.856 8.473 1.00 23.37 O1- +ATOM 2684 H ASP A 176 19.441 -4.008 10.397 1.00 20.00 H +ATOM 2685 HA ASP A 176 17.684 -5.146 8.342 1.00 20.00 H +ATOM 2686 HB2 ASP A 176 19.758 -6.046 7.348 1.00 20.00 H +ATOM 2687 HB3 ASP A 176 19.824 -4.277 7.657 1.00 20.00 H +ATOM 2688 N LEU A 177 18.270 -7.797 8.794 1.00 23.67 N +ATOM 2689 CA LEU A 177 17.993 -9.168 9.297 1.00 25.03 C +ATOM 2690 C LEU A 177 19.272 -9.797 9.863 1.00 25.86 C +ATOM 2691 O LEU A 177 19.172 -10.940 10.339 1.00 27.87 O +ATOM 2692 CB LEU A 177 17.351 -10.020 8.200 1.00 26.17 C +ATOM 2693 CG LEU A 177 15.824 -9.955 8.151 1.00 26.69 C +ATOM 2694 CD1 LEU A 177 15.220 -10.445 9.457 1.00 27.32 C +ATOM 2695 CD2 LEU A 177 15.339 -8.546 7.856 1.00 26.58 C +ATOM 2696 H LEU A 177 18.444 -7.659 7.819 1.00 20.00 H +ATOM 2697 HA LEU A 177 17.270 -9.089 10.122 1.00 20.00 H +ATOM 2698 HB2 LEU A 177 17.740 -9.678 7.229 1.00 20.00 H +ATOM 2699 HB3 LEU A 177 17.644 -11.067 8.364 1.00 20.00 H +ATOM 2700 HG LEU A 177 15.479 -10.615 7.342 1.00 20.00 H +ATOM 2701 HD11 LEU A 177 14.123 -10.389 9.398 1.00 20.00 H +ATOM 2702 HD12 LEU A 177 15.525 -11.487 9.634 1.00 20.00 H +ATOM 2703 HD13 LEU A 177 15.575 -9.814 10.285 1.00 20.00 H +ATOM 2704 HD21 LEU A 177 14.239 -8.535 7.828 1.00 20.00 H +ATOM 2705 HD22 LEU A 177 15.693 -7.864 8.643 1.00 20.00 H +ATOM 2706 HD23 LEU A 177 15.734 -8.219 6.883 1.00 20.00 H +ATOM 2707 N GLU A 178 20.407 -9.086 9.865 1.00 23.84 N +ATOM 2708 CA GLU A 178 21.578 -9.483 10.695 1.00 24.81 C +ATOM 2709 C GLU A 178 21.510 -8.801 12.062 1.00 23.60 C +ATOM 2710 O GLU A 178 22.437 -8.993 12.859 1.00 27.72 O +ATOM 2711 CB GLU A 178 22.879 -9.195 9.953 1.00 27.31 C +ATOM 2712 CG GLU A 178 22.990 -10.021 8.694 1.00 30.70 C +ATOM 2713 CD GLU A 178 24.205 -9.744 7.832 1.00 34.30 C +ATOM 2714 OE1 GLU A 178 24.863 -8.694 8.054 1.00 34.21 O +ATOM 2715 OE2 GLU A 178 24.485 -10.583 6.933 1.00 38.60 O1- +ATOM 2716 H GLU A 178 20.470 -8.267 9.294 1.00 20.00 H +ATOM 2717 HA GLU A 178 21.524 -10.569 10.863 1.00 20.00 H +ATOM 2718 HB2 GLU A 178 22.910 -8.129 9.685 1.00 20.00 H +ATOM 2719 HB3 GLU A 178 23.727 -9.432 10.612 1.00 20.00 H +ATOM 2720 HG2 GLU A 178 23.018 -11.081 8.986 1.00 20.00 H +ATOM 2721 HG3 GLU A 178 22.093 -9.832 8.085 1.00 20.00 H +ATOM 2722 N GLY A 179 20.474 -8.003 12.330 1.00 23.92 N +ATOM 2723 CA GLY A 179 20.252 -7.396 13.655 1.00 23.05 C +ATOM 2724 C GLY A 179 21.053 -6.125 13.880 1.00 23.08 C +ATOM 2725 O GLY A 179 21.098 -5.673 15.018 1.00 21.54 O +ATOM 2726 H GLY A 179 19.819 -7.808 11.600 1.00 20.00 H +ATOM 2727 HA2 GLY A 179 19.183 -7.156 13.754 1.00 20.00 H +ATOM 2728 HA3 GLY A 179 20.536 -8.128 14.425 1.00 20.00 H +ATOM 2729 N ASN A 180 21.657 -5.550 12.844 1.00 23.23 N +ATOM 2730 CA ASN A 180 22.358 -4.241 12.946 1.00 23.88 C +ATOM 2731 C ASN A 180 21.354 -3.125 12.695 1.00 22.70 C +ATOM 2732 O ASN A 180 20.744 -3.114 11.598 1.00 22.10 O +ATOM 2733 CB ASN A 180 23.509 -4.122 11.957 1.00 23.44 C +ATOM 2734 CG ASN A 180 24.633 -5.066 12.306 1.00 23.45 C +ATOM 2735 ND2 ASN A 180 25.021 -5.908 11.357 1.00 22.30 N +ATOM 2736 OD1 ASN A 180 25.126 -5.034 13.425 1.00 25.10 O +ATOM 2737 H ASN A 180 21.639 -6.017 11.960 1.00 20.00 H +ATOM 2738 HA ASN A 180 22.759 -4.128 13.964 1.00 20.00 H +ATOM 2739 HB2 ASN A 180 23.141 -4.361 10.948 1.00 20.00 H +ATOM 2740 HB3 ASN A 180 23.890 -3.090 11.973 1.00 20.00 H +ATOM 2741 HD21 ASN A 180 25.754 -6.562 11.538 1.00 20.00 H +ATOM 2742 HD22 ASN A 180 24.579 -5.887 10.460 1.00 20.00 H +ATOM 2743 N PHE A 181 21.206 -2.232 13.664 1.00 21.87 N +ATOM 2744 CA PHE A 181 20.355 -1.025 13.526 1.00 23.60 C +ATOM 2745 C PHE A 181 20.827 -0.231 12.313 1.00 23.65 C +ATOM 2746 O PHE A 181 22.055 -0.111 12.063 1.00 22.08 O +ATOM 2747 CB PHE A 181 20.335 -0.146 14.775 1.00 24.01 C +ATOM 2748 CG PHE A 181 19.236 -0.522 15.735 1.00 25.28 C +ATOM 2749 CD1 PHE A 181 19.436 -1.496 16.705 1.00 23.70 C +ATOM 2750 CD2 PHE A 181 17.973 0.039 15.608 1.00 24.53 C +ATOM 2751 CE1 PHE A 181 18.405 -1.871 17.553 1.00 25.13 C +ATOM 2752 CE2 PHE A 181 16.948 -0.326 16.467 1.00 25.62 C +ATOM 2753 CZ PHE A 181 17.164 -1.275 17.441 1.00 25.31 C +ATOM 2754 H PHE A 181 21.690 -2.379 14.527 1.00 20.00 H +ATOM 2755 HA PHE A 181 19.323 -1.352 13.331 1.00 20.00 H +ATOM 2756 HB2 PHE A 181 21.302 -0.246 15.291 1.00 20.00 H +ATOM 2757 HB3 PHE A 181 20.190 0.900 14.467 1.00 20.00 H +ATOM 2758 HD1 PHE A 181 20.404 -1.966 16.800 1.00 20.00 H +ATOM 2759 HD2 PHE A 181 17.787 0.767 14.832 1.00 20.00 H +ATOM 2760 HE1 PHE A 181 18.573 -2.630 18.302 1.00 20.00 H +ATOM 2761 HE2 PHE A 181 15.976 0.136 16.372 1.00 20.00 H +ATOM 2762 HZ PHE A 181 16.367 -1.552 18.114 1.00 20.00 H +ATOM 2763 N TYR A 182 19.852 0.251 11.555 1.00 23.15 N +ATOM 2764 CA TYR A 182 20.014 1.424 10.671 1.00 24.35 C +ATOM 2765 C TYR A 182 20.201 2.642 11.571 1.00 25.06 C +ATOM 2766 O TYR A 182 19.400 2.830 12.529 1.00 22.60 O +ATOM 2767 CB TYR A 182 18.813 1.552 9.744 1.00 23.88 C +ATOM 2768 CG TYR A 182 18.749 0.459 8.716 1.00 23.19 C +ATOM 2769 CD1 TYR A 182 19.549 0.506 7.589 1.00 24.06 C +ATOM 2770 CD2 TYR A 182 17.884 -0.611 8.860 1.00 23.25 C +ATOM 2771 CE1 TYR A 182 19.478 -0.478 6.615 1.00 23.31 C +ATOM 2772 CE2 TYR A 182 17.801 -1.607 7.904 1.00 23.16 C +ATOM 2773 CZ TYR A 182 18.594 -1.537 6.772 1.00 22.63 C +ATOM 2774 OH TYR A 182 18.547 -2.528 5.837 1.00 22.28 O +ATOM 2775 H TYR A 182 18.961 -0.203 11.583 1.00 20.00 H +ATOM 2776 HA TYR A 182 20.919 1.296 10.060 1.00 20.00 H +ATOM 2777 HB2 TYR A 182 17.896 1.517 10.351 1.00 20.00 H +ATOM 2778 HB3 TYR A 182 18.872 2.520 9.224 1.00 20.00 H +ATOM 2779 HD1 TYR A 182 20.242 1.325 7.465 1.00 20.00 H +ATOM 2780 HD2 TYR A 182 17.259 -0.670 9.739 1.00 20.00 H +ATOM 2781 HE1 TYR A 182 20.107 -0.421 5.739 1.00 20.00 H +ATOM 2782 HE2 TYR A 182 17.121 -2.435 8.040 1.00 20.00 H +ATOM 2783 HH TYR A 182 18.073 -3.273 6.188 1.00 20.00 H +ATOM 2784 N GLY A 183 21.231 3.437 11.269 1.00 24.62 N +ATOM 2785 CA GLY A 183 21.540 4.671 12.004 1.00 24.27 C +ATOM 2786 C GLY A 183 22.127 4.333 13.371 1.00 25.18 C +ATOM 2787 O GLY A 183 22.540 3.198 13.605 1.00 23.81 O +ATOM 2788 H GLY A 183 21.821 3.179 10.504 1.00 20.00 H +ATOM 2789 HA2 GLY A 183 22.269 5.263 11.431 1.00 20.00 H +ATOM 2790 HA3 GLY A 183 20.618 5.255 12.138 1.00 20.00 H +ATOM 2791 N PRO A 184 22.154 5.305 14.300 1.00 26.42 N +ATOM 2792 CA PRO A 184 22.887 5.172 15.558 1.00 28.29 C +ATOM 2793 C PRO A 184 22.030 4.624 16.698 1.00 27.88 C +ATOM 2794 O PRO A 184 22.430 4.697 17.853 1.00 28.86 O +ATOM 2795 CB PRO A 184 23.240 6.635 15.813 1.00 28.22 C +ATOM 2796 CG PRO A 184 21.968 7.338 15.423 1.00 30.08 C +ATOM 2797 CD PRO A 184 21.532 6.629 14.162 1.00 29.42 C +ATOM 2798 HA PRO A 184 23.799 4.569 15.434 1.00 20.00 H +ATOM 2799 HB2 PRO A 184 23.484 6.808 16.872 1.00 20.00 H +ATOM 2800 HB3 PRO A 184 24.083 6.958 15.185 1.00 20.00 H +ATOM 2801 HG2 PRO A 184 21.208 7.237 16.211 1.00 20.00 H +ATOM 2802 HG3 PRO A 184 22.154 8.404 15.228 1.00 20.00 H +ATOM 2803 HD2 PRO A 184 20.436 6.548 14.112 1.00 20.00 H +ATOM 2804 HD3 PRO A 184 21.903 7.149 13.267 1.00 20.00 H +ATOM 2805 N PHE A 185 20.865 4.092 16.351 1.00 29.68 N +ATOM 2806 CA PHE A 185 19.808 3.712 17.320 1.00 29.28 C +ATOM 2807 C PHE A 185 20.223 2.419 18.036 1.00 26.97 C +ATOM 2808 O PHE A 185 20.919 1.543 17.452 1.00 25.34 O +ATOM 2809 CB PHE A 185 18.465 3.677 16.581 1.00 29.73 C +ATOM 2810 CG PHE A 185 18.166 4.964 15.860 1.00 27.19 C +ATOM 2811 CD1 PHE A 185 18.091 6.160 16.559 1.00 27.44 C +ATOM 2812 CD2 PHE A 185 17.974 4.981 14.488 1.00 25.33 C +ATOM 2813 CE1 PHE A 185 17.856 7.354 15.891 1.00 29.36 C +ATOM 2814 CE2 PHE A 185 17.729 6.172 13.826 1.00 26.50 C +ATOM 2815 CZ PHE A 185 17.670 7.355 14.522 1.00 27.25 C +ATOM 2816 H PHE A 185 20.689 3.938 15.379 1.00 20.00 H +ATOM 2817 HA PHE A 185 19.744 4.503 18.081 1.00 20.00 H +ATOM 2818 HB2 PHE A 185 18.489 2.859 15.846 1.00 20.00 H +ATOM 2819 HB3 PHE A 185 17.665 3.489 17.313 1.00 20.00 H +ATOM 2820 HD1 PHE A 185 18.216 6.162 17.632 1.00 20.00 H +ATOM 2821 HD2 PHE A 185 18.016 4.057 13.930 1.00 20.00 H +ATOM 2822 HE1 PHE A 185 17.819 8.282 16.442 1.00 20.00 H +ATOM 2823 HE2 PHE A 185 17.583 6.171 12.756 1.00 20.00 H +ATOM 2824 HZ PHE A 185 17.479 8.282 14.001 1.00 20.00 H +ATOM 2825 N VAL A 186 19.865 2.344 19.314 1.00 28.51 N +ATOM 2826 CA VAL A 186 20.066 1.140 20.162 1.00 27.08 C +ATOM 2827 C VAL A 186 18.699 0.672 20.674 1.00 25.78 C +ATOM 2828 O VAL A 186 17.798 1.510 20.777 1.00 26.82 O +ATOM 2829 CB VAL A 186 21.069 1.459 21.284 1.00 29.62 C +ATOM 2830 CG1 VAL A 186 22.428 1.760 20.693 1.00 31.17 C +ATOM 2831 CG2 VAL A 186 20.612 2.611 22.175 1.00 31.01 C +ATOM 2832 H VAL A 186 19.435 3.145 19.730 1.00 20.00 H +ATOM 2833 HA VAL A 186 20.492 0.338 19.541 1.00 20.00 H +ATOM 2834 HB VAL A 186 21.163 0.562 21.914 1.00 20.00 H +ATOM 2835 HG11 VAL A 186 23.138 1.987 21.502 1.00 20.00 H +ATOM 2836 HG12 VAL A 186 22.783 0.886 20.127 1.00 20.00 H +ATOM 2837 HG13 VAL A 186 22.351 2.626 20.019 1.00 20.00 H +ATOM 2838 HG21 VAL A 186 21.366 2.793 22.955 1.00 20.00 H +ATOM 2839 HG22 VAL A 186 20.489 3.519 21.566 1.00 20.00 H +ATOM 2840 HG23 VAL A 186 19.652 2.352 22.646 1.00 20.00 H +ATOM 2841 N ASP A 187 18.545 -0.619 20.965 1.00 23.61 N +ATOM 2842 CA ASP A 187 17.285 -1.204 21.505 1.00 23.80 C +ATOM 2843 C ASP A 187 17.255 -0.958 23.017 1.00 25.26 C +ATOM 2844 O ASP A 187 17.336 -1.935 23.764 1.00 22.70 O +ATOM 2845 CB ASP A 187 17.109 -2.685 21.146 1.00 23.59 C +ATOM 2846 CG ASP A 187 18.305 -3.616 21.307 1.00 23.86 C +ATOM 2847 OD1 ASP A 187 19.391 -3.165 21.768 1.00 25.98 O +ATOM 2848 OD2 ASP A 187 18.150 -4.803 20.954 1.00 23.31 O1- +ATOM 2849 H ASP A 187 19.320 -1.232 20.812 1.00 20.00 H +ATOM 2850 HA ASP A 187 16.440 -0.655 21.064 1.00 20.00 H +ATOM 2851 HB2 ASP A 187 16.302 -3.080 21.780 1.00 20.00 H +ATOM 2852 HB3 ASP A 187 16.802 -2.730 20.091 1.00 20.00 H +ATOM 2853 N ARG A 188 17.128 0.312 23.417 1.00 27.25 N +ATOM 2854 CA ARG A 188 17.076 0.758 24.829 1.00 34.97 C +ATOM 2855 C ARG A 188 16.068 1.910 24.917 1.00 35.17 C +ATOM 2856 O ARG A 188 16.006 2.682 23.956 1.00 35.80 O +ATOM 2857 CB ARG A 188 18.490 1.148 25.277 1.00 39.39 C +ATOM 2858 CG ARG A 188 18.584 1.501 26.749 1.00 47.47 C +ATOM 2859 CD ARG A 188 19.908 2.122 27.174 1.00 59.06 C +ATOM 2860 NE ARG A 188 19.814 2.561 28.567 1.00 64.57 N +ATOM 2861 CZ ARG A 188 20.646 3.403 29.179 1.00 68.52 C +ATOM 2862 NH1 ARG A 188 21.672 3.934 28.534 1.00 72.54 N1+ +ATOM 2863 NH2 ARG A 188 20.436 3.719 30.446 1.00 71.46 N +ATOM 2864 H ARG A 188 17.063 1.015 22.708 1.00 20.00 H +ATOM 2865 HA ARG A 188 16.722 -0.070 25.461 1.00 20.00 H +ATOM 2866 HB2 ARG A 188 19.164 0.301 25.079 1.00 20.00 H +ATOM 2867 HB3 ARG A 188 18.813 2.020 24.689 1.00 20.00 H +ATOM 2868 HG2 ARG A 188 17.781 2.216 26.981 1.00 20.00 H +ATOM 2869 HG3 ARG A 188 18.435 0.580 27.332 1.00 20.00 H +ATOM 2870 HD2 ARG A 188 20.711 1.376 27.078 1.00 20.00 H +ATOM 2871 HD3 ARG A 188 20.131 2.986 26.531 1.00 20.00 H +ATOM 2872 HE ARG A 188 19.057 2.196 29.109 1.00 20.00 H +ATOM 2873 HH11 ARG A 188 22.283 4.570 29.005 1.00 20.00 H +ATOM 2874 HH12 ARG A 188 21.836 3.699 27.576 1.00 20.00 H +ATOM 2875 HH21 ARG A 188 21.051 4.356 30.911 1.00 20.00 H +ATOM 2876 HH22 ARG A 188 19.662 3.321 30.939 1.00 20.00 H +ATOM 2877 N GLN A 189 15.309 2.013 26.014 1.00 39.80 N +ATOM 2878 CA GLN A 189 14.274 3.074 26.231 1.00 45.61 C +ATOM 2879 C GLN A 189 14.960 4.311 26.808 1.00 44.20 C +ATOM 2880 O GLN A 189 14.943 4.483 28.039 1.00 43.69 O +ATOM 2881 CB GLN A 189 13.141 2.596 27.147 1.00 51.45 C +ATOM 2882 CG GLN A 189 12.018 3.617 27.348 1.00 57.43 C +ATOM 2883 CD GLN A 189 10.841 3.062 28.120 1.00 65.37 C +ATOM 2884 NE2 GLN A 189 10.155 3.930 28.850 1.00 70.36 N +ATOM 2885 OE1 GLN A 189 10.536 1.869 28.066 1.00 71.34 O +ATOM 2886 H GLN A 189 15.442 1.336 26.738 1.00 20.00 H +ATOM 2887 HA GLN A 189 13.838 3.344 25.258 1.00 20.00 H +ATOM 2888 HB2 GLN A 189 12.705 1.686 26.709 1.00 20.00 H +ATOM 2889 HB3 GLN A 189 13.571 2.359 28.131 1.00 20.00 H +ATOM 2890 HG2 GLN A 189 12.423 4.479 27.899 1.00 20.00 H +ATOM 2891 HG3 GLN A 189 11.664 3.947 26.360 1.00 20.00 H +ATOM 2892 HE21 GLN A 189 9.363 3.623 29.379 1.00 20.00 H +ATOM 2893 HE22 GLN A 189 10.429 4.891 28.872 1.00 20.00 H +ATOM 2894 N THR A 190 15.527 5.141 25.933 1.00 47.24 N +ATOM 2895 CA THR A 190 16.531 6.174 26.286 1.00 49.70 C +ATOM 2896 C THR A 190 16.371 7.371 25.347 1.00 54.09 C +ATOM 2897 O THR A 190 15.657 7.234 24.327 1.00 55.40 O +ATOM 2898 CB THR A 190 17.939 5.560 26.247 1.00 49.27 C +ATOM 2899 CG2 THR A 190 18.649 5.722 24.921 1.00 47.90 C +ATOM 2900 OG1 THR A 190 18.699 6.159 27.293 1.00 50.49 O +ATOM 2901 H THR A 190 15.257 5.062 24.973 1.00 20.00 H +ATOM 2902 HA THR A 190 16.338 6.517 27.313 1.00 20.00 H +ATOM 2903 HB THR A 190 17.838 4.483 26.448 1.00 20.00 H +ATOM 2904 HG1 THR A 190 18.999 7.017 27.016 1.00 20.00 H +ATOM 2905 HG21 THR A 190 19.644 5.257 24.978 1.00 20.00 H +ATOM 2906 HG22 THR A 190 18.062 5.234 24.129 1.00 20.00 H +ATOM 2907 HG23 THR A 190 18.757 6.792 24.691 1.00 20.00 H +ATOM 2908 N ALA A 191 17.028 8.487 25.677 1.00 54.45 N +ATOM 2909 CA ALA A 191 17.080 9.696 24.828 1.00 52.01 C +ATOM 2910 C ALA A 191 17.745 9.294 23.518 1.00 47.06 C +ATOM 2911 O ALA A 191 18.951 8.996 23.547 1.00 50.18 O +ATOM 2912 CB ALA A 191 17.830 10.816 25.511 1.00 51.75 C +ATOM 2913 H ALA A 191 17.514 8.505 26.551 1.00 20.00 H +ATOM 2914 HA ALA A 191 16.055 10.034 24.614 1.00 20.00 H +ATOM 2915 HB1 ALA A 191 17.850 11.698 24.854 1.00 20.00 H +ATOM 2916 HB2 ALA A 191 17.326 11.073 26.454 1.00 20.00 H +ATOM 2917 HB3 ALA A 191 18.860 10.492 25.722 1.00 20.00 H +ATOM 2918 N GLN A 192 16.962 9.196 22.447 1.00 41.19 N +ATOM 2919 CA GLN A 192 17.486 9.007 21.077 1.00 40.94 C +ATOM 2920 C GLN A 192 16.763 9.989 20.161 1.00 42.51 C +ATOM 2921 O GLN A 192 15.563 9.800 19.904 1.00 46.75 O +ATOM 2922 CB GLN A 192 17.314 7.558 20.631 1.00 39.77 C +ATOM 2923 CG GLN A 192 17.878 6.576 21.638 1.00 37.62 C +ATOM 2924 CD GLN A 192 17.960 5.179 21.081 1.00 36.55 C +ATOM 2925 NE2 GLN A 192 17.147 4.290 21.628 1.00 35.33 N +ATOM 2926 OE1 GLN A 192 18.759 4.898 20.196 1.00 31.72 O +ATOM 2927 H GLN A 192 15.972 9.253 22.574 1.00 20.00 H +ATOM 2928 HA GLN A 192 18.559 9.248 21.067 1.00 20.00 H +ATOM 2929 HB2 GLN A 192 16.241 7.353 20.500 1.00 20.00 H +ATOM 2930 HB3 GLN A 192 17.834 7.419 19.672 1.00 20.00 H +ATOM 2931 HG2 GLN A 192 18.888 6.903 21.925 1.00 20.00 H +ATOM 2932 HG3 GLN A 192 17.229 6.566 22.526 1.00 20.00 H +ATOM 2933 HE21 GLN A 192 17.167 3.338 21.321 1.00 20.00 H +ATOM 2934 HE22 GLN A 192 16.512 4.570 22.348 1.00 20.00 H +ATOM 2935 N ALA A 193 17.450 11.052 19.760 1.00 44.93 N +ATOM 2936 CA ALA A 193 16.909 12.035 18.805 1.00 46.42 C +ATOM 2937 C ALA A 193 17.391 11.615 17.419 1.00 44.41 C +ATOM 2938 O ALA A 193 18.547 11.145 17.297 1.00 41.45 O +ATOM 2939 CB ALA A 193 17.327 13.436 19.175 1.00 48.51 C +ATOM 2940 H ALA A 193 18.372 11.191 20.121 1.00 20.00 H +ATOM 2941 HA ALA A 193 15.810 11.982 18.820 1.00 20.00 H +ATOM 2942 HB1 ALA A 193 16.910 14.148 18.447 1.00 20.00 H +ATOM 2943 HB2 ALA A 193 16.951 13.677 20.180 1.00 20.00 H +ATOM 2944 HB3 ALA A 193 18.425 13.505 19.168 1.00 20.00 H +ATOM 2945 N ALA A 194 16.506 11.709 16.430 1.00 43.39 N +ATOM 2946 CA ALA A 194 16.855 11.561 15.001 1.00 43.04 C +ATOM 2947 C ALA A 194 17.516 12.864 14.546 1.00 40.57 C +ATOM 2948 O ALA A 194 17.113 13.947 15.050 1.00 39.27 O +ATOM 2949 CB ALA A 194 15.629 11.243 14.177 1.00 42.65 C +ATOM 2950 H ALA A 194 15.551 11.890 16.666 1.00 20.00 H +ATOM 2951 HA ALA A 194 17.581 10.742 14.888 1.00 20.00 H +ATOM 2952 HB1 ALA A 194 15.914 11.138 13.120 1.00 20.00 H +ATOM 2953 HB2 ALA A 194 15.183 10.302 14.532 1.00 20.00 H +ATOM 2954 HB3 ALA A 194 14.897 12.057 14.280 1.00 20.00 H +ATOM 2955 N GLY A 195 18.510 12.759 13.668 1.00 36.15 N +ATOM 2956 CA GLY A 195 19.093 13.909 12.954 1.00 35.33 C +ATOM 2957 C GLY A 195 18.088 14.522 11.993 1.00 33.40 C +ATOM 2958 O GLY A 195 16.892 14.154 12.074 1.00 28.63 O +ATOM 2959 H GLY A 195 18.882 11.850 13.482 1.00 20.00 H +ATOM 2960 HA2 GLY A 195 19.399 14.670 13.687 1.00 20.00 H +ATOM 2961 HA3 GLY A 195 19.973 13.571 12.387 1.00 20.00 H +ATOM 2962 N THR A 196 18.571 15.422 11.122 1.00 31.96 N +ATOM 2963 CA THR A 196 17.767 16.198 10.150 1.00 30.85 C +ATOM 2964 C THR A 196 17.172 15.214 9.153 1.00 31.26 C +ATOM 2965 O THR A 196 17.947 14.458 8.545 1.00 31.20 O +ATOM 2966 CB THR A 196 18.585 17.234 9.367 1.00 30.99 C +ATOM 2967 CG2 THR A 196 17.706 18.195 8.595 1.00 33.12 C +ATOM 2968 OG1 THR A 196 19.406 17.978 10.258 1.00 30.22 O +ATOM 2969 H THR A 196 19.558 15.582 11.130 1.00 20.00 H +ATOM 2970 HA THR A 196 16.950 16.714 10.676 1.00 20.00 H +ATOM 2971 HB THR A 196 19.219 16.694 8.648 1.00 20.00 H +ATOM 2972 HG1 THR A 196 18.892 18.254 11.007 1.00 20.00 H +ATOM 2973 HG21 THR A 196 18.337 18.915 8.053 1.00 20.00 H +ATOM 2974 HG22 THR A 196 17.091 17.633 7.877 1.00 20.00 H +ATOM 2975 HG23 THR A 196 17.051 18.736 9.294 1.00 20.00 H +ATOM 2976 N ASP A 197 15.847 15.213 9.032 1.00 33.47 N +ATOM 2977 CA ASP A 197 15.142 14.437 7.988 1.00 34.39 C +ATOM 2978 C ASP A 197 15.223 15.212 6.671 1.00 33.59 C +ATOM 2979 O ASP A 197 14.313 15.999 6.363 1.00 37.67 O +ATOM 2980 CB ASP A 197 13.698 14.143 8.372 1.00 35.90 C +ATOM 2981 CG ASP A 197 13.090 13.071 7.495 1.00 36.04 C +ATOM 2982 OD1 ASP A 197 13.833 12.494 6.649 1.00 33.87 O +ATOM 2983 OD2 ASP A 197 11.898 12.805 7.692 1.00 38.62 O1- +ATOM 2984 H ASP A 197 15.306 15.758 9.672 1.00 20.00 H +ATOM 2985 HA ASP A 197 15.662 13.477 7.851 1.00 20.00 H +ATOM 2986 HB2 ASP A 197 13.670 13.805 9.418 1.00 20.00 H +ATOM 2987 HB3 ASP A 197 13.107 15.065 8.268 1.00 20.00 H +ATOM 2988 N THR A 198 16.273 14.958 5.907 1.00 31.43 N +ATOM 2989 CA THR A 198 16.497 15.621 4.613 1.00 28.27 C +ATOM 2990 C THR A 198 15.556 14.973 3.582 1.00 25.36 C +ATOM 2991 O THR A 198 15.119 13.816 3.787 1.00 23.27 O +ATOM 2992 CB THR A 198 17.998 15.630 4.318 1.00 30.39 C +ATOM 2993 CG2 THR A 198 18.802 16.281 5.426 1.00 31.85 C +ATOM 2994 OG1 THR A 198 18.431 14.285 4.149 1.00 32.43 O +ATOM 2995 H THR A 198 16.943 14.286 6.223 1.00 20.00 H +ATOM 2996 HA THR A 198 16.184 16.670 4.716 1.00 20.00 H +ATOM 2997 HB THR A 198 18.164 16.194 3.388 1.00 20.00 H +ATOM 2998 HG1 THR A 198 19.372 14.269 4.019 1.00 20.00 H +ATOM 2999 HG21 THR A 198 19.870 16.261 5.165 1.00 20.00 H +ATOM 3000 HG22 THR A 198 18.475 17.324 5.552 1.00 20.00 H +ATOM 3001 HG23 THR A 198 18.644 15.731 6.365 1.00 20.00 H +ATOM 3002 N THR A 199 15.157 15.745 2.576 1.00 24.95 N +ATOM 3003 CA THR A 199 14.381 15.245 1.420 1.00 23.59 C +ATOM 3004 C THR A 199 15.317 14.476 0.476 1.00 22.92 C +ATOM 3005 O THR A 199 16.473 14.915 0.230 1.00 24.21 O +ATOM 3006 CB THR A 199 13.577 16.379 0.786 1.00 23.37 C +ATOM 3007 CG2 THR A 199 12.734 15.932 -0.383 1.00 24.40 C +ATOM 3008 OG1 THR A 199 12.720 16.887 1.805 1.00 23.11 O +ATOM 3009 H THR A 199 15.394 16.716 2.602 1.00 20.00 H +ATOM 3010 HA THR A 199 13.653 14.516 1.805 1.00 20.00 H +ATOM 3011 HB THR A 199 14.273 17.162 0.449 1.00 20.00 H +ATOM 3012 HG1 THR A 199 13.244 17.206 2.530 1.00 20.00 H +ATOM 3013 HG21 THR A 199 12.184 16.793 -0.790 1.00 20.00 H +ATOM 3014 HG22 THR A 199 13.384 15.510 -1.164 1.00 20.00 H +ATOM 3015 HG23 THR A 199 12.019 15.166 -0.048 1.00 20.00 H +ATOM 3016 N ILE A 200 14.820 13.354 -0.050 1.00 20.74 N +ATOM 3017 CA ILE A 200 15.577 12.457 -0.952 1.00 19.25 C +ATOM 3018 C ILE A 200 15.427 13.008 -2.369 1.00 20.10 C +ATOM 3019 O ILE A 200 14.476 12.657 -3.102 1.00 18.27 O +ATOM 3020 CB ILE A 200 15.136 10.996 -0.807 1.00 20.11 C +ATOM 3021 CG1 ILE A 200 15.058 10.559 0.665 1.00 20.72 C +ATOM 3022 CG2 ILE A 200 16.060 10.111 -1.618 1.00 20.27 C +ATOM 3023 CD1 ILE A 200 14.048 9.462 0.921 1.00 20.23 C +ATOM 3024 H ILE A 200 13.879 13.104 0.179 1.00 20.00 H +ATOM 3025 HA ILE A 200 16.642 12.513 -0.682 1.00 20.00 H +ATOM 3026 HB ILE A 200 14.126 10.909 -1.233 1.00 20.00 H +ATOM 3027 HG12 ILE A 200 16.050 10.197 0.973 1.00 20.00 H +ATOM 3028 HG13 ILE A 200 14.782 11.433 1.273 1.00 20.00 H +ATOM 3029 HG21 ILE A 200 15.746 9.062 -1.516 1.00 20.00 H +ATOM 3030 HG22 ILE A 200 16.014 10.406 -2.677 1.00 20.00 H +ATOM 3031 HG23 ILE A 200 17.091 10.223 -1.250 1.00 20.00 H +ATOM 3032 HD11 ILE A 200 14.049 9.204 1.990 1.00 20.00 H +ATOM 3033 HD12 ILE A 200 13.046 9.811 0.629 1.00 20.00 H +ATOM 3034 HD13 ILE A 200 14.314 8.574 0.329 1.00 20.00 H +ATOM 3035 N THR A 201 16.335 13.903 -2.736 1.00 19.52 N +ATOM 3036 CA THR A 201 16.246 14.677 -4.003 1.00 19.02 C +ATOM 3037 C THR A 201 16.074 13.767 -5.219 1.00 19.65 C +ATOM 3038 O THR A 201 15.269 14.096 -6.111 1.00 21.95 O +ATOM 3039 CB THR A 201 17.512 15.517 -4.189 1.00 18.08 C +ATOM 3040 CG2 THR A 201 17.384 16.497 -5.335 1.00 19.51 C +ATOM 3041 OG1 THR A 201 17.780 16.190 -2.959 1.00 17.88 O +ATOM 3042 H THR A 201 17.116 14.065 -2.133 1.00 20.00 H +ATOM 3043 HA THR A 201 15.382 15.355 -3.949 1.00 20.00 H +ATOM 3044 HB THR A 201 18.342 14.832 -4.416 1.00 20.00 H +ATOM 3045 HG1 THR A 201 18.688 16.468 -2.941 1.00 20.00 H +ATOM 3046 HG21 THR A 201 18.315 17.076 -5.429 1.00 20.00 H +ATOM 3047 HG22 THR A 201 17.199 15.946 -6.269 1.00 20.00 H +ATOM 3048 HG23 THR A 201 16.545 17.181 -5.140 1.00 20.00 H +ATOM 3049 N VAL A 202 16.883 12.728 -5.359 1.00 20.69 N +ATOM 3050 CA VAL A 202 16.780 11.868 -6.574 1.00 20.16 C +ATOM 3051 C VAL A 202 15.367 11.262 -6.654 1.00 20.60 C +ATOM 3052 O VAL A 202 14.839 11.138 -7.768 1.00 16.78 O +ATOM 3053 CB VAL A 202 17.885 10.801 -6.609 1.00 20.47 C +ATOM 3054 CG1 VAL A 202 17.820 9.847 -5.426 1.00 20.96 C +ATOM 3055 CG2 VAL A 202 17.884 10.026 -7.909 1.00 19.96 C +ATOM 3056 H VAL A 202 17.560 12.521 -4.653 1.00 20.00 H +ATOM 3057 HA VAL A 202 16.913 12.510 -7.457 1.00 20.00 H +ATOM 3058 HB VAL A 202 18.847 11.332 -6.546 1.00 20.00 H +ATOM 3059 HG11 VAL A 202 18.632 9.109 -5.505 1.00 20.00 H +ATOM 3060 HG12 VAL A 202 17.931 10.415 -4.491 1.00 20.00 H +ATOM 3061 HG13 VAL A 202 16.851 9.327 -5.427 1.00 20.00 H +ATOM 3062 HG21 VAL A 202 18.688 9.276 -7.890 1.00 20.00 H +ATOM 3063 HG22 VAL A 202 16.915 9.521 -8.034 1.00 20.00 H +ATOM 3064 HG23 VAL A 202 18.048 10.718 -8.748 1.00 20.00 H +ATOM 3065 N ASN A 203 14.775 10.899 -5.516 1.00 21.50 N +ATOM 3066 CA ASN A 203 13.390 10.343 -5.477 1.00 23.46 C +ATOM 3067 C ASN A 203 12.370 11.406 -5.894 1.00 21.74 C +ATOM 3068 O ASN A 203 11.428 11.066 -6.634 1.00 21.62 O +ATOM 3069 CB ASN A 203 13.042 9.771 -4.104 1.00 22.91 C +ATOM 3070 CG ASN A 203 13.804 8.506 -3.778 1.00 22.63 C +ATOM 3071 ND2 ASN A 203 13.455 7.874 -2.669 1.00 22.47 N +ATOM 3072 OD1 ASN A 203 14.712 8.112 -4.497 1.00 20.55 O +ATOM 3073 H ASN A 203 15.277 11.003 -4.657 1.00 20.00 H +ATOM 3074 HA ASN A 203 13.331 9.521 -6.206 1.00 20.00 H +ATOM 3075 HB2 ASN A 203 13.276 10.527 -3.340 1.00 20.00 H +ATOM 3076 HB3 ASN A 203 11.965 9.547 -4.081 1.00 20.00 H +ATOM 3077 HD21 ASN A 203 13.939 7.044 -2.393 1.00 20.00 H +ATOM 3078 HD22 ASN A 203 12.707 8.227 -2.107 1.00 20.00 H +ATOM 3079 N VAL A 204 12.535 12.655 -5.454 1.00 22.03 N +ATOM 3080 CA VAL A 204 11.579 13.739 -5.819 1.00 21.07 C +ATOM 3081 C VAL A 204 11.620 13.901 -7.341 1.00 21.18 C +ATOM 3082 O VAL A 204 10.549 14.040 -7.975 1.00 20.35 O +ATOM 3083 CB VAL A 204 11.891 15.070 -5.119 1.00 21.07 C +ATOM 3084 CG1 VAL A 204 10.994 16.184 -5.642 1.00 20.18 C +ATOM 3085 CG2 VAL A 204 11.771 14.939 -3.611 1.00 21.90 C +ATOM 3086 H VAL A 204 13.316 12.868 -4.867 1.00 20.00 H +ATOM 3087 HA VAL A 204 10.564 13.428 -5.532 1.00 20.00 H +ATOM 3088 HB VAL A 204 12.932 15.336 -5.354 1.00 20.00 H +ATOM 3089 HG11 VAL A 204 11.237 17.124 -5.126 1.00 20.00 H +ATOM 3090 HG12 VAL A 204 11.155 16.307 -6.723 1.00 20.00 H +ATOM 3091 HG13 VAL A 204 9.941 15.925 -5.455 1.00 20.00 H +ATOM 3092 HG21 VAL A 204 12.000 15.906 -3.139 1.00 20.00 H +ATOM 3093 HG22 VAL A 204 10.746 14.637 -3.350 1.00 20.00 H +ATOM 3094 HG23 VAL A 204 12.480 14.179 -3.252 1.00 20.00 H +ATOM 3095 N LEU A 205 12.823 13.858 -7.902 1.00 21.43 N +ATOM 3096 CA LEU A 205 13.023 14.084 -9.359 1.00 21.86 C +ATOM 3097 C LEU A 205 12.383 12.930 -10.119 1.00 21.06 C +ATOM 3098 O LEU A 205 11.747 13.202 -11.143 1.00 20.28 O +ATOM 3099 CB LEU A 205 14.518 14.186 -9.674 1.00 20.60 C +ATOM 3100 CG LEU A 205 15.147 15.533 -9.337 1.00 20.91 C +ATOM 3101 CD1 LEU A 205 16.662 15.411 -9.319 1.00 20.56 C +ATOM 3102 CD2 LEU A 205 14.695 16.607 -10.327 1.00 21.58 C +ATOM 3103 H LEU A 205 13.619 13.668 -7.327 1.00 20.00 H +ATOM 3104 HA LEU A 205 12.532 15.023 -9.655 1.00 20.00 H +ATOM 3105 HB2 LEU A 205 15.043 13.409 -9.100 1.00 20.00 H +ATOM 3106 HB3 LEU A 205 14.655 14.003 -10.750 1.00 20.00 H +ATOM 3107 HG LEU A 205 14.812 15.829 -8.332 1.00 20.00 H +ATOM 3108 HD11 LEU A 205 17.106 16.387 -9.075 1.00 20.00 H +ATOM 3109 HD12 LEU A 205 16.961 14.672 -8.561 1.00 20.00 H +ATOM 3110 HD13 LEU A 205 17.015 15.085 -10.308 1.00 20.00 H +ATOM 3111 HD21 LEU A 205 15.161 17.568 -10.064 1.00 20.00 H +ATOM 3112 HD22 LEU A 205 14.998 16.319 -11.344 1.00 20.00 H +ATOM 3113 HD23 LEU A 205 13.600 16.707 -10.285 1.00 20.00 H +ATOM 3114 N ALA A 206 12.594 11.693 -9.656 1.00 21.19 N +ATOM 3115 CA ALA A 206 11.960 10.494 -10.251 1.00 23.00 C +ATOM 3116 C ALA A 206 10.444 10.708 -10.261 1.00 23.55 C +ATOM 3117 O ALA A 206 9.792 10.539 -11.314 1.00 20.67 O +ATOM 3118 CB ALA A 206 12.362 9.264 -9.479 1.00 23.56 C +ATOM 3119 H ALA A 206 13.206 11.573 -8.874 1.00 20.00 H +ATOM 3120 HA ALA A 206 12.302 10.386 -11.291 1.00 20.00 H +ATOM 3121 HB1 ALA A 206 11.888 8.378 -9.927 1.00 20.00 H +ATOM 3122 HB2 ALA A 206 13.456 9.151 -9.513 1.00 20.00 H +ATOM 3123 HB3 ALA A 206 12.037 9.365 -8.433 1.00 20.00 H +ATOM 3124 N TRP A 207 9.904 11.137 -9.131 1.00 21.58 N +ATOM 3125 CA TRP A 207 8.453 11.412 -8.993 1.00 21.87 C +ATOM 3126 C TRP A 207 7.996 12.523 -9.950 1.00 22.56 C +ATOM 3127 O TRP A 207 6.869 12.437 -10.454 1.00 23.39 O +ATOM 3128 CB TRP A 207 8.159 11.737 -7.538 1.00 21.94 C +ATOM 3129 CG TRP A 207 6.764 12.183 -7.261 1.00 21.47 C +ATOM 3130 CD1 TRP A 207 5.662 11.395 -7.115 1.00 21.36 C +ATOM 3131 CD2 TRP A 207 6.341 13.526 -6.987 1.00 20.30 C +ATOM 3132 CE2 TRP A 207 4.966 13.471 -6.709 1.00 21.48 C +ATOM 3133 CE3 TRP A 207 6.990 14.757 -6.929 1.00 21.30 C +ATOM 3134 NE1 TRP A 207 4.587 12.162 -6.776 1.00 21.56 N +ATOM 3135 CZ2 TRP A 207 4.229 14.608 -6.377 1.00 22.16 C +ATOM 3136 CZ3 TRP A 207 6.260 15.882 -6.620 1.00 22.44 C +ATOM 3137 CH2 TRP A 207 4.896 15.808 -6.360 1.00 23.48 C +ATOM 3138 H TRP A 207 10.498 11.281 -8.339 1.00 20.00 H +ATOM 3139 HA TRP A 207 7.900 10.497 -9.254 1.00 20.00 H +ATOM 3140 HB2 TRP A 207 8.353 10.834 -6.941 1.00 20.00 H +ATOM 3141 HB3 TRP A 207 8.843 12.539 -7.223 1.00 20.00 H +ATOM 3142 HD1 TRP A 207 5.643 10.323 -7.248 1.00 20.00 H +ATOM 3143 HE1 TRP A 207 3.664 11.818 -6.603 1.00 20.00 H +ATOM 3144 HE3 TRP A 207 8.050 14.828 -7.124 1.00 20.00 H +ATOM 3145 HZ2 TRP A 207 3.176 14.547 -6.143 1.00 20.00 H +ATOM 3146 HZ3 TRP A 207 6.756 16.841 -6.579 1.00 20.00 H +ATOM 3147 HH2 TRP A 207 4.350 16.713 -6.140 1.00 20.00 H +ATOM 3148 N LEU A 208 8.830 13.527 -10.223 1.00 21.91 N +ATOM 3149 CA LEU A 208 8.494 14.576 -11.211 1.00 20.85 C +ATOM 3150 C LEU A 208 8.465 13.951 -12.611 1.00 19.64 C +ATOM 3151 O LEU A 208 7.569 14.288 -13.381 1.00 21.68 O +ATOM 3152 CB LEU A 208 9.505 15.716 -11.093 1.00 22.49 C +ATOM 3153 CG LEU A 208 9.338 16.569 -9.837 1.00 22.78 C +ATOM 3154 CD1 LEU A 208 10.435 17.600 -9.740 1.00 23.68 C +ATOM 3155 CD2 LEU A 208 7.949 17.239 -9.794 1.00 22.32 C +ATOM 3156 H LEU A 208 9.708 13.572 -9.746 1.00 20.00 H +ATOM 3157 HA LEU A 208 7.493 14.974 -10.987 1.00 20.00 H +ATOM 3158 HB2 LEU A 208 10.516 15.282 -11.084 1.00 20.00 H +ATOM 3159 HB3 LEU A 208 9.394 16.369 -11.971 1.00 20.00 H +ATOM 3160 HG LEU A 208 9.416 15.904 -8.964 1.00 20.00 H +ATOM 3161 HD11 LEU A 208 10.294 18.201 -8.830 1.00 20.00 H +ATOM 3162 HD12 LEU A 208 11.411 17.094 -9.698 1.00 20.00 H +ATOM 3163 HD13 LEU A 208 10.400 18.257 -10.622 1.00 20.00 H +ATOM 3164 HD21 LEU A 208 7.861 17.844 -8.880 1.00 20.00 H +ATOM 3165 HD22 LEU A 208 7.827 17.886 -10.675 1.00 20.00 H +ATOM 3166 HD23 LEU A 208 7.168 16.464 -9.797 1.00 20.00 H +ATOM 3167 N TYR A 209 9.391 13.055 -12.927 1.00 19.39 N +ATOM 3168 CA TYR A 209 9.354 12.309 -14.215 1.00 20.66 C +ATOM 3169 C TYR A 209 8.038 11.520 -14.305 1.00 22.34 C +ATOM 3170 O TYR A 209 7.397 11.587 -15.374 1.00 20.63 O +ATOM 3171 CB TYR A 209 10.619 11.468 -14.378 1.00 20.06 C +ATOM 3172 CG TYR A 209 11.818 12.235 -14.863 1.00 20.13 C +ATOM 3173 CD1 TYR A 209 11.874 12.716 -16.167 1.00 21.19 C +ATOM 3174 CD2 TYR A 209 12.931 12.409 -14.071 1.00 18.40 C +ATOM 3175 CE1 TYR A 209 12.973 13.407 -16.647 1.00 19.89 C +ATOM 3176 CE2 TYR A 209 14.034 13.107 -14.535 1.00 19.85 C +ATOM 3177 CZ TYR A 209 14.063 13.605 -15.826 1.00 20.13 C +ATOM 3178 OH TYR A 209 15.149 14.281 -16.298 1.00 20.18 O +ATOM 3179 H TYR A 209 10.134 12.876 -12.282 1.00 20.00 H +ATOM 3180 HA TYR A 209 9.346 13.048 -15.030 1.00 20.00 H +ATOM 3181 HB2 TYR A 209 10.866 11.025 -13.402 1.00 20.00 H +ATOM 3182 HB3 TYR A 209 10.408 10.666 -15.101 1.00 20.00 H +ATOM 3183 HD1 TYR A 209 11.035 12.545 -16.825 1.00 20.00 H +ATOM 3184 HD2 TYR A 209 12.944 11.995 -13.073 1.00 20.00 H +ATOM 3185 HE1 TYR A 209 12.977 13.788 -17.657 1.00 20.00 H +ATOM 3186 HE2 TYR A 209 14.880 13.264 -13.882 1.00 20.00 H +ATOM 3187 HH TYR A 209 14.864 14.955 -16.904 1.00 20.00 H +ATOM 3188 N ALA A 210 7.645 10.823 -13.227 1.00 22.35 N +ATOM 3189 CA ALA A 210 6.395 10.020 -13.147 1.00 23.15 C +ATOM 3190 C ALA A 210 5.193 10.916 -13.422 1.00 23.22 C +ATOM 3191 O ALA A 210 4.294 10.467 -14.171 1.00 27.78 O +ATOM 3192 CB ALA A 210 6.263 9.346 -11.806 1.00 23.18 C +ATOM 3193 H ALA A 210 8.235 10.845 -12.420 1.00 20.00 H +ATOM 3194 HA ALA A 210 6.427 9.242 -13.924 1.00 20.00 H +ATOM 3195 HB1 ALA A 210 5.331 8.762 -11.779 1.00 20.00 H +ATOM 3196 HB2 ALA A 210 7.121 8.676 -11.647 1.00 20.00 H +ATOM 3197 HB3 ALA A 210 6.241 10.108 -11.013 1.00 20.00 H +ATOM 3198 N ALA A 211 5.191 12.136 -12.868 1.00 23.27 N +ATOM 3199 CA ALA A 211 4.126 13.140 -13.065 1.00 22.89 C +ATOM 3200 C ALA A 211 4.074 13.500 -14.553 1.00 24.22 C +ATOM 3201 O ALA A 211 2.992 13.460 -15.148 1.00 24.16 O +ATOM 3202 CB ALA A 211 4.376 14.354 -12.206 1.00 24.44 C +ATOM 3203 H ALA A 211 5.962 12.383 -12.282 1.00 20.00 H +ATOM 3204 HA ALA A 211 3.159 12.700 -12.780 1.00 20.00 H +ATOM 3205 HB1 ALA A 211 3.573 15.089 -12.367 1.00 20.00 H +ATOM 3206 HB2 ALA A 211 4.394 14.056 -11.147 1.00 20.00 H +ATOM 3207 HB3 ALA A 211 5.343 14.802 -12.477 1.00 20.00 H +ATOM 3208 N VAL A 212 5.215 13.818 -15.144 1.00 24.47 N +ATOM 3209 CA VAL A 212 5.255 14.213 -16.585 1.00 25.94 C +ATOM 3210 C VAL A 212 4.666 13.078 -17.430 1.00 26.90 C +ATOM 3211 O VAL A 212 3.908 13.378 -18.384 1.00 30.37 O +ATOM 3212 CB VAL A 212 6.680 14.572 -17.039 1.00 24.91 C +ATOM 3213 CG1 VAL A 212 6.790 14.610 -18.564 1.00 24.79 C +ATOM 3214 CG2 VAL A 212 7.105 15.899 -16.454 1.00 24.56 C +ATOM 3215 H VAL A 212 6.065 13.794 -14.617 1.00 20.00 H +ATOM 3216 HA VAL A 212 4.622 15.102 -16.721 1.00 20.00 H +ATOM 3217 HB VAL A 212 7.362 13.794 -16.666 1.00 20.00 H +ATOM 3218 HG11 VAL A 212 7.820 14.869 -18.852 1.00 20.00 H +ATOM 3219 HG12 VAL A 212 6.532 13.623 -18.975 1.00 20.00 H +ATOM 3220 HG13 VAL A 212 6.097 15.365 -18.963 1.00 20.00 H +ATOM 3221 HG21 VAL A 212 8.125 16.138 -16.789 1.00 20.00 H +ATOM 3222 HG22 VAL A 212 6.414 16.686 -16.791 1.00 20.00 H +ATOM 3223 HG23 VAL A 212 7.085 15.839 -15.356 1.00 20.00 H +ATOM 3224 N ILE A 213 4.995 11.827 -17.095 1.00 28.05 N +ATOM 3225 CA ILE A 213 4.598 10.628 -17.889 1.00 29.89 C +ATOM 3226 C ILE A 213 3.076 10.466 -17.785 1.00 32.94 C +ATOM 3227 O ILE A 213 2.480 9.909 -18.724 1.00 31.00 O +ATOM 3228 CB ILE A 213 5.349 9.376 -17.406 1.00 30.60 C +ATOM 3229 CG1 ILE A 213 6.852 9.469 -17.700 1.00 29.63 C +ATOM 3230 CG2 ILE A 213 4.727 8.122 -18.001 1.00 33.06 C +ATOM 3231 CD1 ILE A 213 7.692 8.465 -16.955 1.00 29.95 C +ATOM 3232 H ILE A 213 5.537 11.687 -16.267 1.00 20.00 H +ATOM 3233 HA ILE A 213 4.856 10.799 -18.944 1.00 20.00 H +ATOM 3234 HB ILE A 213 5.229 9.321 -16.314 1.00 20.00 H +ATOM 3235 HG12 ILE A 213 7.003 9.312 -18.778 1.00 20.00 H +ATOM 3236 HG13 ILE A 213 7.195 10.477 -17.425 1.00 20.00 H +ATOM 3237 HG21 ILE A 213 5.275 7.237 -17.646 1.00 20.00 H +ATOM 3238 HG22 ILE A 213 3.675 8.051 -17.689 1.00 20.00 H +ATOM 3239 HG23 ILE A 213 4.781 8.171 -19.099 1.00 20.00 H +ATOM 3240 HD11 ILE A 213 8.750 8.601 -17.223 1.00 20.00 H +ATOM 3241 HD12 ILE A 213 7.566 8.613 -15.872 1.00 20.00 H +ATOM 3242 HD13 ILE A 213 7.373 7.448 -17.226 1.00 20.00 H +ATOM 3243 N ASN A 214 2.483 10.972 -16.698 1.00 33.17 N +ATOM 3244 CA ASN A 214 1.048 10.791 -16.345 1.00 35.60 C +ATOM 3245 C ASN A 214 0.240 12.048 -16.685 1.00 36.03 C +ATOM 3246 O ASN A 214 -0.964 12.060 -16.371 1.00 39.01 O +ATOM 3247 CB ASN A 214 0.932 10.352 -14.883 1.00 38.43 C +ATOM 3248 CG ASN A 214 1.285 8.887 -14.731 1.00 39.96 C +ATOM 3249 ND2 ASN A 214 2.523 8.580 -14.370 1.00 38.91 N +ATOM 3250 OD1 ASN A 214 0.445 8.028 -14.981 1.00 48.71 O +ATOM 3251 H ASN A 214 3.047 11.514 -16.074 1.00 20.00 H +ATOM 3252 HA ASN A 214 0.652 9.972 -16.963 1.00 20.00 H +ATOM 3253 HB2 ASN A 214 1.619 10.954 -14.270 1.00 20.00 H +ATOM 3254 HB3 ASN A 214 -0.101 10.511 -14.540 1.00 20.00 H +ATOM 3255 HD21 ASN A 214 2.799 7.622 -14.294 1.00 20.00 H +ATOM 3256 HD22 ASN A 214 3.181 9.307 -14.174 1.00 20.00 H +ATOM 3257 N GLY A 215 0.867 13.061 -17.300 1.00 34.61 N +ATOM 3258 CA GLY A 215 0.190 14.241 -17.869 1.00 32.03 C +ATOM 3259 C GLY A 215 0.200 15.489 -16.992 1.00 32.87 C +ATOM 3260 O GLY A 215 -0.234 16.560 -17.470 1.00 32.97 O +ATOM 3261 H GLY A 215 1.863 13.013 -17.378 1.00 20.00 H +ATOM 3262 HA2 GLY A 215 0.685 14.490 -18.819 1.00 20.00 H +ATOM 3263 HA3 GLY A 215 -0.859 13.970 -18.062 1.00 20.00 H +ATOM 3264 N ASP A 216 0.655 15.363 -15.739 0.25 31.27 N +ATOM 3265 CA ASP A 216 0.854 16.499 -14.798 0.25 31.21 C +ATOM 3266 C ASP A 216 2.165 17.201 -15.172 0.25 32.94 C +ATOM 3267 O ASP A 216 3.223 16.750 -14.691 0.25 32.70 O +ATOM 3268 CB ASP A 216 0.884 16.027 -13.341 0.25 29.88 C +ATOM 3269 CG ASP A 216 -0.461 15.573 -12.794 0.25 29.14 C +ATOM 3270 OD1 ASP A 216 -1.469 15.723 -13.510 0.25 27.27 O +ATOM 3271 OD2 ASP A 216 -0.487 15.076 -11.647 0.25 27.83 O1- +ATOM 3272 H ASP A 216 0.876 14.444 -15.413 0.25 20.00 H +ATOM 3273 HA ASP A 216 0.027 17.215 -14.917 0.25 20.00 H +ATOM 3274 HB2 ASP A 216 1.586 15.184 -13.268 0.25 20.00 H +ATOM 3275 HB3 ASP A 216 1.244 16.859 -12.718 0.25 20.00 H +ATOM 3276 N ARG A 217 2.091 18.246 -16.004 1.00 33.48 N +ATOM 3277 CA ARG A 217 3.282 18.922 -16.591 1.00 36.14 C +ATOM 3278 C ARG A 217 3.336 20.414 -16.252 1.00 31.52 C +ATOM 3279 O ARG A 217 4.289 21.064 -16.691 1.00 29.85 O +ATOM 3280 CB ARG A 217 3.219 18.852 -18.122 1.00 45.82 C +ATOM 3281 CG ARG A 217 2.911 17.476 -18.697 1.00 56.81 C +ATOM 3282 CD ARG A 217 3.322 17.323 -20.162 1.00 67.93 C +ATOM 3283 NE ARG A 217 3.602 15.917 -20.454 1.00 78.51 N +ATOM 3284 CZ ARG A 217 2.714 15.014 -20.877 1.00 80.48 C +ATOM 3285 NH1 ARG A 217 1.459 15.356 -21.122 1.00 81.68 N1+ +ATOM 3286 NH2 ARG A 217 3.098 13.762 -21.070 1.00 80.65 N +ATOM 3287 H ARG A 217 1.185 18.593 -16.246 1.00 20.00 H +ATOM 3288 HA ARG A 217 4.203 18.433 -16.240 1.00 20.00 H +ATOM 3289 HB2 ARG A 217 2.436 19.546 -18.462 1.00 20.00 H +ATOM 3290 HB3 ARG A 217 4.193 19.176 -18.518 1.00 20.00 H +ATOM 3291 HG2 ARG A 217 3.449 16.722 -18.104 1.00 20.00 H +ATOM 3292 HG3 ARG A 217 1.828 17.300 -18.619 1.00 20.00 H +ATOM 3293 HD2 ARG A 217 2.505 17.675 -20.809 1.00 20.00 H +ATOM 3294 HD3 ARG A 217 4.225 17.922 -20.353 1.00 20.00 H +ATOM 3295 HE ARG A 217 4.543 15.604 -20.325 1.00 20.00 H +ATOM 3296 HH11 ARG A 217 0.809 14.671 -21.450 1.00 20.00 H +ATOM 3297 HH12 ARG A 217 1.161 16.300 -20.979 1.00 20.00 H +ATOM 3298 HH21 ARG A 217 2.442 13.083 -21.399 1.00 20.00 H +ATOM 3299 HH22 ARG A 217 4.044 13.495 -20.887 1.00 20.00 H +ATOM 3300 N TRP A 218 2.355 20.962 -15.533 1.00 33.45 N +ATOM 3301 CA TRP A 218 2.262 22.427 -15.284 1.00 30.40 C +ATOM 3302 C TRP A 218 3.590 22.980 -14.744 1.00 29.42 C +ATOM 3303 O TRP A 218 3.856 24.145 -14.953 1.00 32.80 O +ATOM 3304 CB TRP A 218 1.092 22.772 -14.360 1.00 31.91 C +ATOM 3305 CG TRP A 218 1.219 22.254 -12.960 1.00 30.28 C +ATOM 3306 CD1 TRP A 218 0.629 21.132 -12.463 1.00 30.94 C +ATOM 3307 CD2 TRP A 218 1.982 22.818 -11.879 1.00 28.83 C +ATOM 3308 CE2 TRP A 218 1.785 21.983 -10.757 1.00 29.98 C +ATOM 3309 CE3 TRP A 218 2.812 23.937 -11.743 1.00 28.97 C +ATOM 3310 NE1 TRP A 218 0.959 20.966 -11.144 1.00 30.75 N +ATOM 3311 CZ2 TRP A 218 2.389 22.223 -9.523 1.00 28.17 C +ATOM 3312 CZ3 TRP A 218 3.395 24.186 -10.519 1.00 29.30 C +ATOM 3313 CH2 TRP A 218 3.188 23.338 -9.429 1.00 29.51 C +ATOM 3314 H TRP A 218 1.653 20.364 -15.145 1.00 20.00 H +ATOM 3315 HA TRP A 218 2.073 22.920 -16.249 1.00 20.00 H +ATOM 3316 HB2 TRP A 218 1.006 23.868 -14.312 1.00 20.00 H +ATOM 3317 HB3 TRP A 218 0.175 22.351 -14.798 1.00 20.00 H +ATOM 3318 HD1 TRP A 218 -0.008 20.468 -13.028 1.00 20.00 H +ATOM 3319 HE1 TRP A 218 0.645 20.219 -10.558 1.00 20.00 H +ATOM 3320 HE3 TRP A 218 2.992 24.593 -12.582 1.00 20.00 H +ATOM 3321 HZ2 TRP A 218 2.236 21.564 -8.681 1.00 20.00 H +ATOM 3322 HZ3 TRP A 218 4.025 25.055 -10.401 1.00 20.00 H +ATOM 3323 HH2 TRP A 218 3.668 23.564 -8.488 1.00 20.00 H +ATOM 3324 N PHE A 219 4.402 22.175 -14.075 1.00 29.01 N +ATOM 3325 CA PHE A 219 5.600 22.641 -13.333 1.00 28.04 C +ATOM 3326 C PHE A 219 6.845 22.641 -14.224 1.00 27.92 C +ATOM 3327 O PHE A 219 7.908 23.059 -13.750 1.00 26.99 O +ATOM 3328 CB PHE A 219 5.837 21.734 -12.127 1.00 26.12 C +ATOM 3329 CG PHE A 219 5.959 20.281 -12.496 1.00 27.27 C +ATOM 3330 CD1 PHE A 219 7.151 19.765 -12.989 1.00 27.28 C +ATOM 3331 CD2 PHE A 219 4.869 19.430 -12.355 1.00 26.20 C +ATOM 3332 CE1 PHE A 219 7.243 18.433 -13.352 1.00 27.70 C +ATOM 3333 CE2 PHE A 219 4.971 18.100 -12.718 1.00 26.08 C +ATOM 3334 CZ PHE A 219 6.156 17.602 -13.218 1.00 25.77 C +ATOM 3335 H PHE A 219 4.196 21.197 -14.070 1.00 20.00 H +ATOM 3336 HA PHE A 219 5.426 23.666 -12.973 1.00 20.00 H +ATOM 3337 HB2 PHE A 219 6.767 22.048 -11.630 1.00 20.00 H +ATOM 3338 HB3 PHE A 219 4.993 21.849 -11.431 1.00 20.00 H +ATOM 3339 HD1 PHE A 219 8.012 20.409 -13.090 1.00 20.00 H +ATOM 3340 HD2 PHE A 219 3.938 19.810 -11.960 1.00 20.00 H +ATOM 3341 HE1 PHE A 219 8.172 18.045 -13.742 1.00 20.00 H +ATOM 3342 HE2 PHE A 219 4.118 17.447 -12.609 1.00 20.00 H +ATOM 3343 HZ PHE A 219 6.230 16.563 -13.503 1.00 20.00 H +ATOM 3344 N LEU A 220 6.762 22.118 -15.447 1.00 31.05 N +ATOM 3345 CA LEU A 220 7.896 22.199 -16.397 1.00 31.93 C +ATOM 3346 C LEU A 220 8.072 23.669 -16.773 1.00 32.53 C +ATOM 3347 O LEU A 220 7.091 24.316 -17.130 1.00 33.40 O +ATOM 3348 CB LEU A 220 7.596 21.328 -17.615 1.00 31.38 C +ATOM 3349 CG LEU A 220 7.522 19.835 -17.317 1.00 30.25 C +ATOM 3350 CD1 LEU A 220 7.202 19.047 -18.583 1.00 31.95 C +ATOM 3351 CD2 LEU A 220 8.820 19.356 -16.682 1.00 29.56 C +ATOM 3352 H LEU A 220 5.918 21.662 -15.729 1.00 20.00 H +ATOM 3353 HA LEU A 220 8.815 21.838 -15.912 1.00 20.00 H +ATOM 3354 HB2 LEU A 220 6.629 21.644 -18.034 1.00 20.00 H +ATOM 3355 HB3 LEU A 220 8.389 21.492 -18.359 1.00 20.00 H +ATOM 3356 HG LEU A 220 6.707 19.670 -16.597 1.00 20.00 H +ATOM 3357 HD11 LEU A 220 7.153 17.974 -18.345 1.00 20.00 H +ATOM 3358 HD12 LEU A 220 6.233 19.377 -18.985 1.00 20.00 H +ATOM 3359 HD13 LEU A 220 7.989 19.221 -19.332 1.00 20.00 H +ATOM 3360 HD21 LEU A 220 8.751 18.278 -16.473 1.00 20.00 H +ATOM 3361 HD22 LEU A 220 9.656 19.543 -17.372 1.00 20.00 H +ATOM 3362 HD23 LEU A 220 8.991 19.901 -15.742 1.00 20.00 H +ATOM 3363 N ASN A 221 9.302 24.180 -16.684 0.25 32.10 N +ATOM 3364 CA ASN A 221 9.618 25.612 -16.932 0.25 31.63 C +ATOM 3365 C ASN A 221 10.571 25.719 -18.127 0.25 32.48 C +ATOM 3366 O ASN A 221 10.902 24.672 -18.719 0.25 31.09 O +ATOM 3367 CB ASN A 221 10.179 26.277 -15.674 0.25 30.57 C +ATOM 3368 CG ASN A 221 11.462 25.638 -15.190 0.25 29.59 C +ATOM 3369 ND2 ASN A 221 11.728 25.760 -13.901 0.25 29.64 N +ATOM 3370 OD1 ASN A 221 12.207 25.049 -15.969 0.25 26.23 O +ATOM 3371 H ASN A 221 10.052 23.566 -16.437 0.25 20.00 H +ATOM 3372 HA ASN A 221 8.685 26.131 -17.199 0.25 20.00 H +ATOM 3373 HB2 ASN A 221 10.377 27.336 -15.896 0.25 20.00 H +ATOM 3374 HB3 ASN A 221 9.428 26.204 -14.874 0.25 20.00 H +ATOM 3375 HD21 ASN A 221 12.565 25.364 -13.524 0.25 20.00 H +ATOM 3376 HD22 ASN A 221 11.092 26.248 -13.303 0.25 20.00 H +ATOM 3377 N ARG A 222 10.976 26.949 -18.460 1.00 33.99 N +ATOM 3378 CA ARG A 222 11.868 27.260 -19.609 1.00 36.07 C +ATOM 3379 C ARG A 222 13.346 27.235 -19.193 1.00 33.56 C +ATOM 3380 O ARG A 222 14.206 27.569 -20.038 1.00 29.78 O +ATOM 3381 CB ARG A 222 11.520 28.666 -20.123 1.00 42.53 C +ATOM 3382 CG ARG A 222 10.076 28.827 -20.579 1.00 46.27 C +ATOM 3383 CD ARG A 222 9.749 30.195 -21.154 1.00 47.64 C +ATOM 3384 NE ARG A 222 8.533 30.147 -21.966 1.00 49.12 N +ATOM 3385 CZ ARG A 222 8.460 29.808 -23.258 1.00 52.06 C +ATOM 3386 NH1 ARG A 222 9.548 29.482 -23.943 1.00 51.60 N1+ +ATOM 3387 NH2 ARG A 222 7.282 29.809 -23.867 1.00 51.58 N +ATOM 3388 H ARG A 222 10.657 27.712 -17.898 1.00 20.00 H +ATOM 3389 HA ARG A 222 11.707 26.530 -20.416 1.00 20.00 H +ATOM 3390 HB2 ARG A 222 11.707 29.385 -19.312 1.00 20.00 H +ATOM 3391 HB3 ARG A 222 12.178 28.894 -20.975 1.00 20.00 H +ATOM 3392 HG2 ARG A 222 9.873 28.071 -21.352 1.00 20.00 H +ATOM 3393 HG3 ARG A 222 9.420 28.652 -19.713 1.00 20.00 H +ATOM 3394 HD2 ARG A 222 9.602 30.906 -20.328 1.00 20.00 H +ATOM 3395 HD3 ARG A 222 10.587 30.531 -21.782 1.00 20.00 H +ATOM 3396 HE ARG A 222 7.676 30.391 -21.513 1.00 20.00 H +ATOM 3397 HH11 ARG A 222 9.476 29.240 -24.911 1.00 20.00 H +ATOM 3398 HH12 ARG A 222 10.440 29.479 -23.492 1.00 20.00 H +ATOM 3399 HH21 ARG A 222 7.219 29.565 -24.835 1.00 20.00 H +ATOM 3400 HH22 ARG A 222 6.456 30.053 -23.358 1.00 20.00 H +ATOM 3401 N PHE A 223 13.648 26.896 -17.940 1.00 30.87 N +ATOM 3402 CA PHE A 223 14.991 27.102 -17.337 1.00 29.74 C +ATOM 3403 C PHE A 223 15.774 25.795 -17.313 1.00 26.93 C +ATOM 3404 O PHE A 223 15.191 24.688 -17.400 1.00 25.64 O +ATOM 3405 CB PHE A 223 14.861 27.664 -15.920 1.00 32.49 C +ATOM 3406 CG PHE A 223 13.852 28.774 -15.775 1.00 35.88 C +ATOM 3407 CD1 PHE A 223 13.711 29.744 -16.754 1.00 38.32 C +ATOM 3408 CD2 PHE A 223 13.064 28.872 -14.642 1.00 40.48 C +ATOM 3409 CE1 PHE A 223 12.785 30.765 -16.619 1.00 39.23 C +ATOM 3410 CE2 PHE A 223 12.146 29.902 -14.502 1.00 42.28 C +ATOM 3411 CZ PHE A 223 12.008 30.849 -15.493 1.00 41.54 C +ATOM 3412 H PHE A 223 12.934 26.481 -17.376 1.00 20.00 H +ATOM 3413 HA PHE A 223 15.547 27.829 -17.947 1.00 20.00 H +ATOM 3414 HB2 PHE A 223 14.566 26.842 -15.251 1.00 20.00 H +ATOM 3415 HB3 PHE A 223 15.844 28.051 -15.613 1.00 20.00 H +ATOM 3416 HD1 PHE A 223 14.333 29.703 -17.636 1.00 20.00 H +ATOM 3417 HD2 PHE A 223 13.165 28.137 -13.857 1.00 20.00 H +ATOM 3418 HE1 PHE A 223 12.675 31.498 -17.404 1.00 20.00 H +ATOM 3419 HE2 PHE A 223 11.537 29.962 -13.612 1.00 20.00 H +ATOM 3420 HZ PHE A 223 11.293 31.651 -15.384 1.00 20.00 H +ATOM 3421 N THR A 224 17.087 25.924 -17.152 1.00 24.09 N +ATOM 3422 CA THR A 224 17.987 24.804 -16.820 1.00 23.05 C +ATOM 3423 C THR A 224 18.847 25.266 -15.649 1.00 25.48 C +ATOM 3424 O THR A 224 18.658 26.412 -15.178 1.00 27.07 O +ATOM 3425 CB THR A 224 18.737 24.305 -18.057 1.00 24.35 C +ATOM 3426 CG2 THR A 224 19.834 25.234 -18.534 1.00 24.77 C +ATOM 3427 OG1 THR A 224 19.264 23.032 -17.706 1.00 22.29 O +ATOM 3428 H THR A 224 17.488 26.833 -17.262 1.00 20.00 H +ATOM 3429 HA THR A 224 17.367 23.970 -16.459 1.00 20.00 H +ATOM 3430 HB THR A 224 18.008 24.187 -18.872 1.00 20.00 H +ATOM 3431 HG1 THR A 224 18.824 22.357 -18.209 1.00 20.00 H +ATOM 3432 HG21 THR A 224 20.320 24.803 -19.422 1.00 20.00 H +ATOM 3433 HG22 THR A 224 19.400 26.211 -18.792 1.00 20.00 H +ATOM 3434 HG23 THR A 224 20.579 25.363 -17.735 1.00 20.00 H +ATOM 3435 N THR A 225 19.666 24.375 -15.126 1.00 27.37 N +ATOM 3436 CA THR A 225 20.590 24.691 -14.012 1.00 26.93 C +ATOM 3437 C THR A 225 21.826 23.803 -14.157 1.00 26.99 C +ATOM 3438 O THR A 225 21.914 23.083 -15.144 1.00 26.07 O +ATOM 3439 CB THR A 225 19.899 24.569 -12.653 1.00 29.14 C +ATOM 3440 CG2 THR A 225 19.558 23.151 -12.252 1.00 31.19 C +ATOM 3441 OG1 THR A 225 20.824 25.116 -11.722 1.00 27.08 O +ATOM 3442 H THR A 225 19.663 23.446 -15.497 1.00 20.00 H +ATOM 3443 HA THR A 225 20.917 25.735 -14.125 1.00 20.00 H +ATOM 3444 HB THR A 225 18.976 25.168 -12.670 1.00 20.00 H +ATOM 3445 HG1 THR A 225 20.438 25.874 -11.300 1.00 20.00 H +ATOM 3446 HG21 THR A 225 19.067 23.156 -11.268 1.00 20.00 H +ATOM 3447 HG22 THR A 225 18.879 22.712 -12.998 1.00 20.00 H +ATOM 3448 HG23 THR A 225 20.480 22.553 -12.199 1.00 20.00 H +ATOM 3449 N THR A 226 22.737 23.875 -13.195 1.00 25.86 N +ATOM 3450 CA THR A 226 23.960 23.047 -13.117 1.00 28.03 C +ATOM 3451 C THR A 226 23.869 22.236 -11.823 1.00 26.08 C +ATOM 3452 O THR A 226 23.215 22.710 -10.915 1.00 23.25 O +ATOM 3453 CB THR A 226 25.207 23.944 -13.084 1.00 25.83 C +ATOM 3454 CG2 THR A 226 25.185 25.038 -14.128 1.00 27.58 C +ATOM 3455 OG1 THR A 226 25.254 24.499 -11.766 1.00 25.95 O +ATOM 3456 H THR A 226 22.585 24.542 -12.465 1.00 20.00 H +ATOM 3457 HA THR A 226 24.018 22.366 -13.979 1.00 20.00 H +ATOM 3458 HB THR A 226 26.092 23.313 -13.254 1.00 20.00 H +ATOM 3459 HG1 THR A 226 25.670 25.353 -11.796 1.00 20.00 H +ATOM 3460 HG21 THR A 226 26.102 25.640 -14.049 1.00 20.00 H +ATOM 3461 HG22 THR A 226 25.127 24.587 -15.130 1.00 20.00 H +ATOM 3462 HG23 THR A 226 24.309 25.683 -13.965 1.00 20.00 H +ATOM 3463 N LEU A 227 24.570 21.116 -11.714 1.00 29.08 N +ATOM 3464 CA LEU A 227 24.595 20.329 -10.455 1.00 29.43 C +ATOM 3465 C LEU A 227 24.970 21.252 -9.298 1.00 28.37 C +ATOM 3466 O LEU A 227 24.275 21.210 -8.286 1.00 28.35 O +ATOM 3467 CB LEU A 227 25.585 19.165 -10.563 1.00 32.04 C +ATOM 3468 CG LEU A 227 24.970 17.792 -10.833 1.00 36.32 C +ATOM 3469 CD1 LEU A 227 26.002 16.690 -10.624 1.00 35.91 C +ATOM 3470 CD2 LEU A 227 23.748 17.548 -9.954 1.00 37.57 C +ATOM 3471 H LEU A 227 25.096 20.793 -12.501 1.00 20.00 H +ATOM 3472 HA LEU A 227 23.592 19.919 -10.266 1.00 20.00 H +ATOM 3473 HB2 LEU A 227 26.282 19.390 -11.384 1.00 20.00 H +ATOM 3474 HB3 LEU A 227 26.141 19.106 -9.616 1.00 20.00 H +ATOM 3475 HG LEU A 227 24.647 17.763 -11.884 1.00 20.00 H +ATOM 3476 HD11 LEU A 227 25.540 15.712 -10.823 1.00 20.00 H +ATOM 3477 HD12 LEU A 227 26.846 16.843 -11.312 1.00 20.00 H +ATOM 3478 HD13 LEU A 227 26.365 16.720 -9.586 1.00 20.00 H +ATOM 3479 HD21 LEU A 227 23.331 16.554 -10.173 1.00 20.00 H +ATOM 3480 HD22 LEU A 227 24.042 17.597 -8.895 1.00 20.00 H +ATOM 3481 HD23 LEU A 227 22.989 18.317 -10.160 1.00 20.00 H +ATOM 3482 N ASN A 228 26.020 22.068 -9.446 1.00 30.74 N +ATOM 3483 CA ASN A 228 26.523 22.946 -8.350 1.00 30.66 C +ATOM 3484 C ASN A 228 25.446 23.979 -7.984 1.00 28.83 C +ATOM 3485 O ASN A 228 25.172 24.136 -6.797 1.00 30.11 O +ATOM 3486 CB ASN A 228 27.893 23.558 -8.683 1.00 34.66 C +ATOM 3487 CG ASN A 228 29.050 22.571 -8.607 1.00 34.74 C +ATOM 3488 ND2 ASN A 228 30.158 22.870 -9.266 1.00 30.65 N +ATOM 3489 OD1 ASN A 228 28.940 21.526 -7.962 1.00 35.59 O +ATOM 3490 H ASN A 228 26.488 22.090 -10.330 1.00 20.00 H +ATOM 3491 HA ASN A 228 26.667 22.311 -7.463 1.00 20.00 H +ATOM 3492 HB2 ASN A 228 27.851 23.963 -9.705 1.00 20.00 H +ATOM 3493 HB3 ASN A 228 28.088 24.375 -7.972 1.00 20.00 H +ATOM 3494 HD21 ASN A 228 30.936 22.241 -9.248 1.00 20.00 H +ATOM 3495 HD22 ASN A 228 30.219 23.725 -9.781 1.00 20.00 H +ATOM 3496 N ASP A 229 24.820 24.617 -8.966 1.00 29.33 N +ATOM 3497 CA ASP A 229 23.787 25.659 -8.735 1.00 31.25 C +ATOM 3498 C ASP A 229 22.563 25.012 -8.077 1.00 27.58 C +ATOM 3499 O ASP A 229 22.060 25.555 -7.104 1.00 29.14 O +ATOM 3500 CB ASP A 229 23.359 26.356 -10.031 1.00 33.88 C +ATOM 3501 CG ASP A 229 22.205 27.329 -9.820 1.00 38.19 C +ATOM 3502 OD1 ASP A 229 22.344 28.201 -8.939 1.00 40.45 O +ATOM 3503 OD2 ASP A 229 21.155 27.179 -10.504 1.00 39.88 O1- +ATOM 3504 H ASP A 229 25.056 24.384 -9.909 1.00 20.00 H +ATOM 3505 HA ASP A 229 24.190 26.418 -8.049 1.00 20.00 H +ATOM 3506 HB2 ASP A 229 24.219 26.912 -10.433 1.00 20.00 H +ATOM 3507 HB3 ASP A 229 23.046 25.590 -10.756 1.00 20.00 H +ATOM 3508 N PHE A 230 22.087 23.899 -8.613 1.00 28.19 N +ATOM 3509 CA PHE A 230 20.952 23.159 -8.010 1.00 26.63 C +ATOM 3510 C PHE A 230 21.266 22.855 -6.536 1.00 24.75 C +ATOM 3511 O PHE A 230 20.441 23.123 -5.662 1.00 26.34 O +ATOM 3512 CB PHE A 230 20.667 21.866 -8.756 1.00 26.75 C +ATOM 3513 CG PHE A 230 19.521 21.143 -8.101 1.00 28.51 C +ATOM 3514 CD1 PHE A 230 18.212 21.549 -8.328 1.00 28.87 C +ATOM 3515 CD2 PHE A 230 19.759 20.175 -7.139 1.00 28.50 C +ATOM 3516 CE1 PHE A 230 17.160 20.947 -7.658 1.00 29.51 C +ATOM 3517 CE2 PHE A 230 18.707 19.547 -6.504 1.00 27.74 C +ATOM 3518 CZ PHE A 230 17.411 19.943 -6.752 1.00 28.01 C +ATOM 3519 H PHE A 230 22.506 23.547 -9.450 1.00 20.00 H +ATOM 3520 HA PHE A 230 20.052 23.790 -8.048 1.00 20.00 H +ATOM 3521 HB2 PHE A 230 20.405 22.096 -9.799 1.00 20.00 H +ATOM 3522 HB3 PHE A 230 21.562 21.227 -8.735 1.00 20.00 H +ATOM 3523 HD1 PHE A 230 18.013 22.342 -9.034 1.00 20.00 H +ATOM 3524 HD2 PHE A 230 20.775 19.910 -6.884 1.00 20.00 H +ATOM 3525 HE1 PHE A 230 16.145 21.265 -7.846 1.00 20.00 H +ATOM 3526 HE2 PHE A 230 18.900 18.742 -5.810 1.00 20.00 H +ATOM 3527 HZ PHE A 230 16.592 19.465 -6.235 1.00 20.00 H +ATOM 3528 N ASN A 231 22.462 22.338 -6.285 1.00 25.27 N +ATOM 3529 CA ASN A 231 22.922 21.860 -4.954 1.00 26.87 C +ATOM 3530 C ASN A 231 22.965 22.998 -3.921 1.00 27.68 C +ATOM 3531 O ASN A 231 22.805 22.690 -2.732 1.00 28.92 O +ATOM 3532 CB ASN A 231 24.225 21.074 -5.092 1.00 27.59 C +ATOM 3533 CG ASN A 231 23.968 19.665 -5.582 1.00 27.34 C +ATOM 3534 ND2 ASN A 231 24.998 18.968 -6.032 1.00 23.57 N +ATOM 3535 OD1 ASN A 231 22.827 19.209 -5.547 1.00 29.39 O +ATOM 3536 H ASN A 231 23.103 22.264 -7.049 1.00 20.00 H +ATOM 3537 HA ASN A 231 22.167 21.146 -4.594 1.00 20.00 H +ATOM 3538 HB2 ASN A 231 24.880 21.589 -5.810 1.00 20.00 H +ATOM 3539 HB3 ASN A 231 24.721 21.027 -4.111 1.00 20.00 H +ATOM 3540 HD21 ASN A 231 24.864 18.033 -6.360 1.00 20.00 H +ATOM 3541 HD22 ASN A 231 25.911 19.376 -6.044 1.00 20.00 H +ATOM 3542 N LEU A 232 23.164 24.253 -4.332 1.00 31.67 N +ATOM 3543 CA LEU A 232 23.082 25.435 -3.429 1.00 28.38 C +ATOM 3544 C LEU A 232 21.643 25.573 -2.948 1.00 29.42 C +ATOM 3545 O LEU A 232 21.424 25.766 -1.725 1.00 28.53 O +ATOM 3546 CB LEU A 232 23.515 26.696 -4.178 1.00 32.52 C +ATOM 3547 CG LEU A 232 24.990 26.739 -4.553 1.00 32.49 C +ATOM 3548 CD1 LEU A 232 25.300 27.964 -5.402 1.00 36.00 C +ATOM 3549 CD2 LEU A 232 25.852 26.698 -3.297 1.00 32.76 C +ATOM 3550 H LEU A 232 23.379 24.407 -5.296 1.00 20.00 H +ATOM 3551 HA LEU A 232 23.742 25.286 -2.562 1.00 20.00 H +ATOM 3552 HB2 LEU A 232 22.924 26.765 -5.103 1.00 20.00 H +ATOM 3553 HB3 LEU A 232 23.298 27.565 -3.539 1.00 20.00 H +ATOM 3554 HG LEU A 232 25.216 25.844 -5.151 1.00 20.00 H +ATOM 3555 HD11 LEU A 232 26.370 27.972 -5.659 1.00 20.00 H +ATOM 3556 HD12 LEU A 232 24.702 27.932 -6.324 1.00 20.00 H +ATOM 3557 HD13 LEU A 232 25.053 28.874 -4.836 1.00 20.00 H +ATOM 3558 HD21 LEU A 232 26.915 26.730 -3.580 1.00 20.00 H +ATOM 3559 HD22 LEU A 232 25.616 27.565 -2.662 1.00 20.00 H +ATOM 3560 HD23 LEU A 232 25.648 25.770 -2.742 1.00 20.00 H +ATOM 3561 N VAL A 233 20.703 25.478 -3.888 1.00 27.95 N +ATOM 3562 CA VAL A 233 19.240 25.510 -3.614 1.00 29.47 C +ATOM 3563 C VAL A 233 18.874 24.331 -2.699 1.00 28.77 C +ATOM 3564 O VAL A 233 18.197 24.554 -1.696 1.00 32.78 O +ATOM 3565 CB VAL A 233 18.441 25.481 -4.927 1.00 27.42 C +ATOM 3566 CG1 VAL A 233 16.943 25.636 -4.683 1.00 27.37 C +ATOM 3567 CG2 VAL A 233 18.941 26.556 -5.878 1.00 28.23 C +ATOM 3568 H VAL A 233 20.999 25.379 -4.838 1.00 20.00 H +ATOM 3569 HA VAL A 233 18.998 26.444 -3.085 1.00 20.00 H +ATOM 3570 HB VAL A 233 18.608 24.503 -5.401 1.00 20.00 H +ATOM 3571 HG11 VAL A 233 16.410 25.610 -5.645 1.00 20.00 H +ATOM 3572 HG12 VAL A 233 16.588 24.813 -4.045 1.00 20.00 H +ATOM 3573 HG13 VAL A 233 16.751 26.597 -4.183 1.00 20.00 H +ATOM 3574 HG21 VAL A 233 18.359 26.521 -6.811 1.00 20.00 H +ATOM 3575 HG22 VAL A 233 18.823 27.544 -5.409 1.00 20.00 H +ATOM 3576 HG23 VAL A 233 20.004 26.382 -6.102 1.00 20.00 H +ATOM 3577 N ALA A 234 19.317 23.123 -3.032 1.00 30.96 N +ATOM 3578 CA ALA A 234 19.034 21.888 -2.260 1.00 31.87 C +ATOM 3579 C ALA A 234 19.560 22.035 -0.825 1.00 33.07 C +ATOM 3580 O ALA A 234 18.851 21.650 0.122 1.00 30.41 O +ATOM 3581 CB ALA A 234 19.658 20.710 -2.958 1.00 32.67 C +ATOM 3582 H ALA A 234 19.877 23.041 -3.856 1.00 20.00 H +ATOM 3583 HA ALA A 234 17.946 21.736 -2.215 1.00 20.00 H +ATOM 3584 HB1 ALA A 234 19.450 19.793 -2.388 1.00 20.00 H +ATOM 3585 HB2 ALA A 234 19.235 20.617 -3.969 1.00 20.00 H +ATOM 3586 HB3 ALA A 234 20.746 20.859 -3.028 1.00 20.00 H +ATOM 3587 N MET A 235 20.776 22.555 -0.656 1.00 35.03 N +ATOM 3588 CA MET A 235 21.336 22.832 0.695 1.00 39.57 C +ATOM 3589 C MET A 235 20.317 23.673 1.470 1.00 35.86 C +ATOM 3590 O MET A 235 19.967 23.297 2.598 1.00 36.79 O +ATOM 3591 CB MET A 235 22.660 23.595 0.607 1.00 47.14 C +ATOM 3592 CG MET A 235 23.292 23.880 1.960 1.00 53.03 C +ATOM 3593 SD MET A 235 24.573 22.668 2.377 1.00 64.45 S +ATOM 3594 CE MET A 235 26.029 23.485 1.725 1.00 59.30 C +ATOM 3595 H MET A 235 21.329 22.765 -1.462 1.00 20.00 H +ATOM 3596 HA MET A 235 21.501 21.885 1.229 1.00 20.00 H +ATOM 3597 HB2 MET A 235 23.367 22.997 0.013 1.00 20.00 H +ATOM 3598 HB3 MET A 235 22.475 24.554 0.101 1.00 20.00 H +ATOM 3599 HG2 MET A 235 23.745 24.882 1.937 1.00 20.00 H +ATOM 3600 HG3 MET A 235 22.509 23.849 2.732 1.00 20.00 H +ATOM 3601 HE1 MET A 235 26.896 22.813 1.808 1.00 20.00 H +ATOM 3602 HE2 MET A 235 25.864 23.740 0.668 1.00 20.00 H +ATOM 3603 HE3 MET A 235 26.221 24.404 2.298 1.00 20.00 H +ATOM 3604 N LYS A 236 19.849 24.758 0.860 1.00 34.83 N +ATOM 3605 CA LYS A 236 18.974 25.764 1.508 1.00 34.68 C +ATOM 3606 C LYS A 236 17.709 25.053 2.003 1.00 32.08 C +ATOM 3607 O LYS A 236 17.280 25.373 3.124 1.00 30.91 O +ATOM 3608 CB LYS A 236 18.718 26.933 0.550 1.00 39.86 C +ATOM 3609 CG LYS A 236 17.693 27.969 1.003 1.00 48.43 C +ATOM 3610 CD LYS A 236 17.768 29.288 0.218 1.00 56.21 C +ATOM 3611 CE LYS A 236 16.425 29.903 -0.146 1.00 59.66 C +ATOM 3612 NZ LYS A 236 15.924 30.847 0.887 1.00 65.17 N1+ +ATOM 3613 H LYS A 236 20.103 24.905 -0.096 1.00 20.00 H +ATOM 3614 HA LYS A 236 19.499 26.163 2.388 1.00 20.00 H +ATOM 3615 HB2 LYS A 236 19.674 27.454 0.395 1.00 20.00 H +ATOM 3616 HB3 LYS A 236 18.370 26.513 -0.405 1.00 20.00 H +ATOM 3617 HG2 LYS A 236 16.687 27.543 0.874 1.00 20.00 H +ATOM 3618 HG3 LYS A 236 17.865 28.187 2.067 1.00 20.00 H +ATOM 3619 HD2 LYS A 236 18.321 30.016 0.829 1.00 20.00 H +ATOM 3620 HD3 LYS A 236 18.319 29.098 -0.715 1.00 20.00 H +ATOM 3621 HE2 LYS A 236 16.534 30.447 -1.096 1.00 20.00 H +ATOM 3622 HE3 LYS A 236 15.690 29.094 -0.269 1.00 20.00 H +ATOM 3623 HZ1 LYS A 236 14.991 31.126 0.660 1.00 20.00 H +ATOM 3624 HZ2 LYS A 236 15.929 30.397 1.780 1.00 20.00 H +ATOM 3625 HZ3 LYS A 236 16.515 31.653 0.917 1.00 20.00 H +ATOM 3626 N TYR A 237 17.177 24.077 1.252 1.00 28.19 N +ATOM 3627 CA TYR A 237 15.846 23.457 1.529 1.00 26.53 C +ATOM 3628 C TYR A 237 15.974 22.079 2.222 1.00 24.52 C +ATOM 3629 O TYR A 237 14.955 21.368 2.305 1.00 22.92 O +ATOM 3630 CB TYR A 237 15.028 23.452 0.229 1.00 26.65 C +ATOM 3631 CG TYR A 237 14.549 24.826 -0.166 1.00 26.65 C +ATOM 3632 CD1 TYR A 237 13.406 25.365 0.398 1.00 27.34 C +ATOM 3633 CD2 TYR A 237 15.268 25.624 -1.046 1.00 25.61 C +ATOM 3634 CE1 TYR A 237 12.969 26.639 0.079 1.00 28.53 C +ATOM 3635 CE2 TYR A 237 14.845 26.900 -1.380 1.00 27.51 C +ATOM 3636 CZ TYR A 237 13.689 27.417 -0.816 1.00 29.23 C +ATOM 3637 OH TYR A 237 13.239 28.682 -1.111 1.00 29.05 O +ATOM 3638 H TYR A 237 17.699 23.747 0.465 1.00 20.00 H +ATOM 3639 HA TYR A 237 15.319 24.117 2.234 1.00 20.00 H +ATOM 3640 HB2 TYR A 237 15.657 23.053 -0.580 1.00 20.00 H +ATOM 3641 HB3 TYR A 237 14.152 22.801 0.367 1.00 20.00 H +ATOM 3642 HD1 TYR A 237 12.840 24.776 1.105 1.00 20.00 H +ATOM 3643 HD2 TYR A 237 16.179 25.240 -1.481 1.00 20.00 H +ATOM 3644 HE1 TYR A 237 12.067 27.028 0.527 1.00 20.00 H +ATOM 3645 HE2 TYR A 237 15.416 27.492 -2.080 1.00 20.00 H +ATOM 3646 HH TYR A 237 12.298 28.720 -0.988 1.00 20.00 H +ATOM 3647 N ASN A 238 17.148 21.735 2.765 1.00 25.50 N +ATOM 3648 CA ASN A 238 17.441 20.421 3.404 1.00 29.04 C +ATOM 3649 C ASN A 238 17.022 19.299 2.456 1.00 28.65 C +ATOM 3650 O ASN A 238 16.310 18.361 2.875 1.00 25.42 O +ATOM 3651 CB ASN A 238 16.786 20.271 4.775 1.00 33.05 C +ATOM 3652 CG ASN A 238 17.423 21.206 5.776 1.00 36.47 C +ATOM 3653 ND2 ASN A 238 16.619 22.049 6.394 1.00 38.09 N +ATOM 3654 OD1 ASN A 238 18.621 21.140 6.011 1.00 43.19 O +ATOM 3655 H ASN A 238 17.884 22.411 2.740 1.00 20.00 H +ATOM 3656 HA ASN A 238 18.529 20.347 3.546 1.00 20.00 H +ATOM 3657 HB2 ASN A 238 15.715 20.507 4.691 1.00 20.00 H +ATOM 3658 HB3 ASN A 238 16.907 19.234 5.122 1.00 20.00 H +ATOM 3659 HD21 ASN A 238 16.983 22.670 7.088 1.00 20.00 H +ATOM 3660 HD22 ASN A 238 15.645 22.068 6.169 1.00 20.00 H +ATOM 3661 N TYR A 239 17.441 19.435 1.207 1.00 25.57 N +ATOM 3662 CA TYR A 239 17.429 18.366 0.195 1.00 25.45 C +ATOM 3663 C TYR A 239 18.810 17.724 0.208 1.00 26.01 C +ATOM 3664 O TYR A 239 19.793 18.471 0.370 1.00 24.01 O +ATOM 3665 CB TYR A 239 17.070 18.938 -1.177 1.00 24.42 C +ATOM 3666 CG TYR A 239 15.595 18.925 -1.462 1.00 24.03 C +ATOM 3667 CD1 TYR A 239 14.717 19.684 -0.718 1.00 25.35 C +ATOM 3668 CD2 TYR A 239 15.081 18.149 -2.480 1.00 25.65 C +ATOM 3669 CE1 TYR A 239 13.353 19.639 -0.955 1.00 26.26 C +ATOM 3670 CE2 TYR A 239 13.725 18.117 -2.751 1.00 24.72 C +ATOM 3671 CZ TYR A 239 12.859 18.879 -2.001 1.00 24.16 C +ATOM 3672 OH TYR A 239 11.522 18.831 -2.274 1.00 23.17 O +ATOM 3673 H TYR A 239 17.791 20.330 0.931 1.00 20.00 H +ATOM 3674 HA TYR A 239 16.681 17.607 0.470 1.00 20.00 H +ATOM 3675 HB2 TYR A 239 17.425 19.978 -1.225 1.00 20.00 H +ATOM 3676 HB3 TYR A 239 17.579 18.341 -1.948 1.00 20.00 H +ATOM 3677 HD1 TYR A 239 15.099 20.325 0.063 1.00 20.00 H +ATOM 3678 HD2 TYR A 239 15.753 17.553 -3.079 1.00 20.00 H +ATOM 3679 HE1 TYR A 239 12.676 20.196 -0.324 1.00 20.00 H +ATOM 3680 HE2 TYR A 239 13.347 17.495 -3.549 1.00 20.00 H +ATOM 3681 HH TYR A 239 11.268 17.934 -2.456 1.00 20.00 H +ATOM 3682 N GLU A 240 18.873 16.403 0.033 1.00 29.47 N +ATOM 3683 CA GLU A 240 20.149 15.665 -0.203 1.00 32.38 C +ATOM 3684 C GLU A 240 20.852 16.277 -1.412 1.00 31.73 C +ATOM 3685 O GLU A 240 20.201 16.621 -2.407 1.00 28.60 O +ATOM 3686 CB GLU A 240 19.913 14.165 -0.427 1.00 36.43 C +ATOM 3687 CG GLU A 240 19.509 13.417 0.836 1.00 41.46 C +ATOM 3688 CD GLU A 240 20.620 13.274 1.870 1.00 48.10 C +ATOM 3689 OE1 GLU A 240 21.672 12.685 1.530 1.00 52.90 O +ATOM 3690 OE2 GLU A 240 20.443 13.757 3.011 1.00 49.23 O1- +ATOM 3691 H GLU A 240 18.021 15.880 0.061 1.00 20.00 H +ATOM 3692 HA GLU A 240 20.799 15.786 0.676 1.00 20.00 H +ATOM 3693 HB2 GLU A 240 19.113 14.046 -1.173 1.00 20.00 H +ATOM 3694 HB3 GLU A 240 20.842 13.720 -0.812 1.00 20.00 H +ATOM 3695 HG2 GLU A 240 18.673 13.958 1.303 1.00 20.00 H +ATOM 3696 HG3 GLU A 240 19.177 12.409 0.547 1.00 20.00 H +ATOM 3697 N PRO A 241 22.199 16.406 -1.373 1.00 30.28 N +ATOM 3698 CA PRO A 241 22.958 16.860 -2.527 1.00 31.10 C +ATOM 3699 C PRO A 241 22.715 15.876 -3.681 1.00 29.57 C +ATOM 3700 O PRO A 241 22.553 14.691 -3.430 1.00 29.02 O +ATOM 3701 CB PRO A 241 24.411 16.881 -2.032 1.00 32.38 C +ATOM 3702 CG PRO A 241 24.285 16.972 -0.535 1.00 32.50 C +ATOM 3703 CD PRO A 241 23.073 16.123 -0.219 1.00 32.75 C +ATOM 3704 HA PRO A 241 22.651 17.872 -2.828 1.00 20.00 H +ATOM 3705 HB2 PRO A 241 24.937 15.960 -2.325 1.00 20.00 H +ATOM 3706 HB3 PRO A 241 24.948 17.753 -2.433 1.00 20.00 H +ATOM 3707 HG2 PRO A 241 25.183 16.571 -0.042 1.00 20.00 H +ATOM 3708 HG3 PRO A 241 24.127 18.013 -0.218 1.00 20.00 H +ATOM 3709 HD2 PRO A 241 23.334 15.056 -0.166 1.00 20.00 H +ATOM 3710 HD3 PRO A 241 22.602 16.432 0.726 1.00 20.00 H +ATOM 3711 N LEU A 242 22.594 16.403 -4.894 1.00 27.96 N +ATOM 3712 CA LEU A 242 22.453 15.588 -6.124 1.00 27.71 C +ATOM 3713 C LEU A 242 23.853 15.347 -6.702 1.00 27.39 C +ATOM 3714 O LEU A 242 24.596 16.315 -6.916 1.00 27.91 O +ATOM 3715 CB LEU A 242 21.539 16.312 -7.116 1.00 26.92 C +ATOM 3716 CG LEU A 242 20.936 15.436 -8.212 1.00 29.14 C +ATOM 3717 CD1 LEU A 242 19.946 14.409 -7.646 1.00 27.48 C +ATOM 3718 CD2 LEU A 242 20.262 16.295 -9.256 1.00 28.05 C +ATOM 3719 H LEU A 242 22.598 17.399 -4.982 1.00 20.00 H +ATOM 3720 HA LEU A 242 22.003 14.617 -5.870 1.00 20.00 H +ATOM 3721 HB2 LEU A 242 20.712 16.763 -6.548 1.00 20.00 H +ATOM 3722 HB3 LEU A 242 22.126 17.106 -7.601 1.00 20.00 H +ATOM 3723 HG LEU A 242 21.755 14.885 -8.697 1.00 20.00 H +ATOM 3724 HD11 LEU A 242 19.537 13.802 -8.467 1.00 20.00 H +ATOM 3725 HD12 LEU A 242 20.465 13.755 -6.930 1.00 20.00 H +ATOM 3726 HD13 LEU A 242 19.126 14.934 -7.135 1.00 20.00 H +ATOM 3727 HD21 LEU A 242 19.832 15.652 -10.039 1.00 20.00 H +ATOM 3728 HD22 LEU A 242 19.461 16.884 -8.785 1.00 20.00 H +ATOM 3729 HD23 LEU A 242 21.002 16.975 -9.705 1.00 20.00 H +ATOM 3730 N THR A 243 24.180 14.085 -6.936 1.00 27.49 N +ATOM 3731 CA THR A 243 25.476 13.621 -7.483 1.00 30.07 C +ATOM 3732 C THR A 243 25.275 13.195 -8.929 1.00 29.71 C +ATOM 3733 O THR A 243 24.108 13.063 -9.364 1.00 25.97 O +ATOM 3734 CB THR A 243 26.013 12.470 -6.634 1.00 31.05 C +ATOM 3735 CG2 THR A 243 26.040 12.831 -5.163 1.00 30.01 C +ATOM 3736 OG1 THR A 243 25.174 11.337 -6.878 1.00 30.10 O +ATOM 3737 H THR A 243 23.495 13.387 -6.726 1.00 20.00 H +ATOM 3738 HA THR A 243 26.200 14.448 -7.455 1.00 20.00 H +ATOM 3739 HB THR A 243 27.040 12.248 -6.959 1.00 20.00 H +ATOM 3740 HG1 THR A 243 25.310 10.689 -6.197 1.00 20.00 H +ATOM 3741 HG21 THR A 243 26.431 11.982 -4.584 1.00 20.00 H +ATOM 3742 HG22 THR A 243 26.688 13.707 -5.012 1.00 20.00 H +ATOM 3743 HG23 THR A 243 25.020 13.067 -4.825 1.00 20.00 H +ATOM 3744 N GLN A 244 26.379 13.008 -9.640 1.00 30.53 N +ATOM 3745 CA GLN A 244 26.363 12.469 -11.017 1.00 31.50 C +ATOM 3746 C GLN A 244 25.786 11.054 -10.972 1.00 30.97 C +ATOM 3747 O GLN A 244 25.151 10.659 -11.966 1.00 27.08 O +ATOM 3748 CB GLN A 244 27.762 12.430 -11.631 1.00 35.04 C +ATOM 3749 CG GLN A 244 27.761 12.010 -13.094 1.00 34.23 C +ATOM 3750 CD GLN A 244 26.876 12.930 -13.886 1.00 34.95 C +ATOM 3751 NE2 GLN A 244 26.147 12.377 -14.843 1.00 36.09 N +ATOM 3752 OE1 GLN A 244 26.857 14.132 -13.636 1.00 40.34 O +ATOM 3753 H GLN A 244 27.260 13.241 -9.227 1.00 20.00 H +ATOM 3754 HA GLN A 244 25.716 13.096 -11.648 1.00 20.00 H +ATOM 3755 HB2 GLN A 244 28.206 13.434 -11.555 1.00 20.00 H +ATOM 3756 HB3 GLN A 244 28.374 11.715 -11.062 1.00 20.00 H +ATOM 3757 HG2 GLN A 244 28.786 12.060 -13.489 1.00 20.00 H +ATOM 3758 HG3 GLN A 244 27.385 10.980 -13.178 1.00 20.00 H +ATOM 3759 HE21 GLN A 244 25.544 12.945 -15.403 1.00 20.00 H +ATOM 3760 HE22 GLN A 244 26.200 11.392 -15.006 1.00 20.00 H +ATOM 3761 N ASP A 245 26.021 10.311 -9.880 1.00 28.08 N +ATOM 3762 CA ASP A 245 25.423 8.958 -9.727 1.00 30.30 C +ATOM 3763 C ASP A 245 23.901 9.084 -9.866 1.00 27.79 C +ATOM 3764 O ASP A 245 23.317 8.334 -10.684 1.00 31.40 O +ATOM 3765 CB ASP A 245 25.863 8.290 -8.422 1.00 33.66 C +ATOM 3766 CG ASP A 245 27.200 7.584 -8.567 1.00 36.15 C +ATOM 3767 OD1 ASP A 245 27.766 7.627 -9.687 1.00 31.91 O +ATOM 3768 OD2 ASP A 245 27.669 7.019 -7.563 1.00 38.70 O1- +ATOM 3769 H ASP A 245 26.608 10.673 -9.156 1.00 20.00 H +ATOM 3770 HA ASP A 245 25.780 8.331 -10.557 1.00 20.00 H +ATOM 3771 HB2 ASP A 245 25.951 9.060 -7.641 1.00 20.00 H +ATOM 3772 HB3 ASP A 245 25.102 7.553 -8.126 1.00 20.00 H +ATOM 3773 N HIS A 246 23.300 10.047 -9.167 1.00 23.37 N +ATOM 3774 CA HIS A 246 21.834 10.290 -9.159 1.00 23.45 C +ATOM 3775 C HIS A 246 21.363 10.624 -10.570 1.00 23.16 C +ATOM 3776 O HIS A 246 20.292 10.141 -10.943 1.00 24.91 O +ATOM 3777 CB HIS A 246 21.465 11.406 -8.179 1.00 24.05 C +ATOM 3778 CG HIS A 246 21.719 11.050 -6.756 1.00 25.37 C +ATOM 3779 CD2 HIS A 246 21.618 9.874 -6.097 1.00 27.94 C +ATOM 3780 ND1 HIS A 246 22.159 11.973 -5.833 1.00 23.99 N +ATOM 3781 CE1 HIS A 246 22.303 11.385 -4.662 1.00 26.13 C +ATOM 3782 NE2 HIS A 246 21.965 10.100 -4.788 1.00 25.81 N +ATOM 3783 H HIS A 246 23.875 10.647 -8.610 1.00 20.00 H +ATOM 3784 HA HIS A 246 21.326 9.369 -8.836 1.00 20.00 H +ATOM 3785 HB2 HIS A 246 22.059 12.298 -8.427 1.00 20.00 H +ATOM 3786 HB3 HIS A 246 20.395 11.633 -8.296 1.00 20.00 H +ATOM 3787 HD2 HIS A 246 21.319 8.928 -6.523 1.00 20.00 H +ATOM 3788 HE1 HIS A 246 22.638 11.863 -3.753 1.00 20.00 H +ATOM 3789 HE2 HIS A 246 21.965 9.419 -4.055 1.00 20.00 H +ATOM 3790 N VAL A 247 22.112 11.475 -11.276 1.00 24.42 N +ATOM 3791 CA VAL A 247 21.850 11.889 -12.686 1.00 22.59 C +ATOM 3792 C VAL A 247 21.861 10.639 -13.568 1.00 24.68 C +ATOM 3793 O VAL A 247 20.963 10.511 -14.431 1.00 25.30 O +ATOM 3794 CB VAL A 247 22.880 12.913 -13.212 1.00 22.01 C +ATOM 3795 CG1 VAL A 247 22.619 13.275 -14.662 1.00 20.96 C +ATOM 3796 CG2 VAL A 247 22.922 14.177 -12.379 1.00 22.23 C +ATOM 3797 H VAL A 247 22.913 11.867 -10.823 1.00 20.00 H +ATOM 3798 HA VAL A 247 20.851 12.346 -12.743 1.00 20.00 H +ATOM 3799 HB VAL A 247 23.872 12.441 -13.157 1.00 20.00 H +ATOM 3800 HG11 VAL A 247 23.370 14.004 -14.999 1.00 20.00 H +ATOM 3801 HG12 VAL A 247 22.682 12.369 -15.283 1.00 20.00 H +ATOM 3802 HG13 VAL A 247 21.615 13.714 -14.755 1.00 20.00 H +ATOM 3803 HG21 VAL A 247 23.669 14.868 -12.797 1.00 20.00 H +ATOM 3804 HG22 VAL A 247 21.932 14.657 -12.391 1.00 20.00 H +ATOM 3805 HG23 VAL A 247 23.195 13.925 -11.344 1.00 20.00 H +ATOM 3806 N ASP A 248 22.855 9.766 -13.402 1.00 25.02 N +ATOM 3807 CA ASP A 248 22.974 8.539 -14.236 1.00 26.17 C +ATOM 3808 C ASP A 248 21.751 7.654 -13.970 1.00 25.85 C +ATOM 3809 O ASP A 248 21.123 7.213 -14.942 1.00 24.05 O +ATOM 3810 CB ASP A 248 24.281 7.798 -13.973 1.00 26.67 C +ATOM 3811 CG ASP A 248 25.528 8.596 -14.297 1.00 28.57 C +ATOM 3812 OD1 ASP A 248 25.488 9.431 -15.225 1.00 31.03 O +ATOM 3813 OD2 ASP A 248 26.529 8.362 -13.632 1.00 33.74 O1- +ATOM 3814 H ASP A 248 23.541 9.941 -12.696 1.00 20.00 H +ATOM 3815 HA ASP A 248 22.956 8.833 -15.296 1.00 20.00 H +ATOM 3816 HB2 ASP A 248 24.314 7.525 -12.908 1.00 20.00 H +ATOM 3817 HB3 ASP A 248 24.288 6.884 -14.586 1.00 20.00 H +ATOM 3818 N ILE A 249 21.394 7.454 -12.698 1.00 26.78 N +ATOM 3819 CA ILE A 249 20.238 6.601 -12.284 1.00 29.09 C +ATOM 3820 C ILE A 249 18.960 7.134 -12.948 1.00 27.12 C +ATOM 3821 O ILE A 249 18.110 6.305 -13.297 1.00 27.14 O +ATOM 3822 CB ILE A 249 20.155 6.521 -10.740 1.00 34.33 C +ATOM 3823 CG1 ILE A 249 21.170 5.524 -10.174 1.00 36.62 C +ATOM 3824 CG2 ILE A 249 18.759 6.203 -10.252 1.00 35.53 C +ATOM 3825 CD1 ILE A 249 21.471 5.704 -8.701 1.00 37.14 C +ATOM 3826 H ILE A 249 21.931 7.900 -11.982 1.00 20.00 H +ATOM 3827 HA ILE A 249 20.411 5.582 -12.660 1.00 20.00 H +ATOM 3828 HB ILE A 249 20.422 7.515 -10.351 1.00 20.00 H +ATOM 3829 HG12 ILE A 249 20.774 4.509 -10.322 1.00 20.00 H +ATOM 3830 HG13 ILE A 249 22.111 5.636 -10.733 1.00 20.00 H +ATOM 3831 HG21 ILE A 249 18.756 6.158 -9.153 1.00 20.00 H +ATOM 3832 HG22 ILE A 249 18.065 6.987 -10.589 1.00 20.00 H +ATOM 3833 HG23 ILE A 249 18.440 5.232 -10.660 1.00 20.00 H +ATOM 3834 HD11 ILE A 249 22.205 4.950 -8.381 1.00 20.00 H +ATOM 3835 HD12 ILE A 249 21.881 6.710 -8.531 1.00 20.00 H +ATOM 3836 HD13 ILE A 249 20.545 5.583 -8.120 1.00 20.00 H +ATOM 3837 N LEU A 250 18.845 8.454 -13.157 1.00 26.17 N +ATOM 3838 CA LEU A 250 17.624 9.105 -13.716 1.00 25.17 C +ATOM 3839 C LEU A 250 17.642 9.055 -15.247 1.00 25.90 C +ATOM 3840 O LEU A 250 16.643 9.455 -15.848 1.00 26.86 O +ATOM 3841 CB LEU A 250 17.521 10.547 -13.206 1.00 24.60 C +ATOM 3842 CG LEU A 250 17.126 10.669 -11.737 1.00 23.75 C +ATOM 3843 CD1 LEU A 250 17.444 12.044 -11.188 1.00 23.75 C +ATOM 3844 CD2 LEU A 250 15.645 10.366 -11.552 1.00 23.79 C +ATOM 3845 H LEU A 250 19.624 9.037 -12.924 1.00 20.00 H +ATOM 3846 HA LEU A 250 16.739 8.554 -13.365 1.00 20.00 H +ATOM 3847 HB2 LEU A 250 18.500 11.030 -13.340 1.00 20.00 H +ATOM 3848 HB3 LEU A 250 16.767 11.073 -13.810 1.00 20.00 H +ATOM 3849 HG LEU A 250 17.702 9.927 -11.165 1.00 20.00 H +ATOM 3850 HD11 LEU A 250 17.147 12.095 -10.130 1.00 20.00 H +ATOM 3851 HD12 LEU A 250 18.524 12.232 -11.274 1.00 20.00 H +ATOM 3852 HD13 LEU A 250 16.892 12.804 -11.761 1.00 20.00 H +ATOM 3853 HD21 LEU A 250 15.381 10.459 -10.488 1.00 20.00 H +ATOM 3854 HD22 LEU A 250 15.049 11.078 -12.141 1.00 20.00 H +ATOM 3855 HD23 LEU A 250 15.435 9.342 -11.893 1.00 20.00 H +ATOM 3856 N GLY A 251 18.725 8.554 -15.834 1.00 26.17 N +ATOM 3857 CA GLY A 251 18.934 8.472 -17.291 1.00 28.63 C +ATOM 3858 C GLY A 251 17.730 7.906 -18.031 1.00 26.59 C +ATOM 3859 O GLY A 251 17.211 8.544 -18.929 1.00 28.28 O +ATOM 3860 H GLY A 251 19.453 8.207 -15.242 1.00 20.00 H +ATOM 3861 HA2 GLY A 251 19.138 9.483 -17.674 1.00 20.00 H +ATOM 3862 HA3 GLY A 251 19.802 7.824 -17.485 1.00 20.00 H +ATOM 3863 N PRO A 252 17.243 6.692 -17.710 1.00 27.95 N +ATOM 3864 CA PRO A 252 16.118 6.127 -18.454 1.00 28.44 C +ATOM 3865 C PRO A 252 14.843 6.994 -18.402 1.00 26.73 C +ATOM 3866 O PRO A 252 14.137 7.083 -19.394 1.00 25.16 O +ATOM 3867 CB PRO A 252 15.929 4.749 -17.794 1.00 30.02 C +ATOM 3868 CG PRO A 252 17.241 4.450 -17.114 1.00 29.95 C +ATOM 3869 CD PRO A 252 17.761 5.796 -16.669 1.00 29.31 C +ATOM 3870 HA PRO A 252 16.403 5.980 -19.506 1.00 20.00 H +ATOM 3871 HB2 PRO A 252 15.112 4.783 -17.058 1.00 20.00 H +ATOM 3872 HB3 PRO A 252 15.706 3.985 -18.554 1.00 20.00 H +ATOM 3873 HG2 PRO A 252 17.087 3.789 -16.249 1.00 20.00 H +ATOM 3874 HG3 PRO A 252 17.943 3.977 -17.817 1.00 20.00 H +ATOM 3875 HD2 PRO A 252 17.368 6.067 -15.678 1.00 20.00 H +ATOM 3876 HD3 PRO A 252 18.861 5.809 -16.643 1.00 20.00 H +ATOM 3877 N LEU A 253 14.546 7.635 -17.270 1.00 25.76 N +ATOM 3878 CA LEU A 253 13.372 8.550 -17.168 1.00 26.06 C +ATOM 3879 C LEU A 253 13.609 9.764 -18.068 1.00 26.73 C +ATOM 3880 O LEU A 253 12.667 10.172 -18.808 1.00 25.66 O +ATOM 3881 CB LEU A 253 13.138 8.959 -15.709 1.00 25.31 C +ATOM 3882 CG LEU A 253 12.569 7.840 -14.840 1.00 26.51 C +ATOM 3883 CD1 LEU A 253 12.499 8.244 -13.372 1.00 28.02 C +ATOM 3884 CD2 LEU A 253 11.192 7.450 -15.348 1.00 26.98 C +ATOM 3885 H LEU A 253 15.127 7.498 -16.467 1.00 20.00 H +ATOM 3886 HA LEU A 253 12.477 8.021 -17.527 1.00 20.00 H +ATOM 3887 HB2 LEU A 253 14.099 9.277 -15.279 1.00 20.00 H +ATOM 3888 HB3 LEU A 253 12.432 9.803 -15.694 1.00 20.00 H +ATOM 3889 HG LEU A 253 13.231 6.966 -14.927 1.00 20.00 H +ATOM 3890 HD11 LEU A 253 12.085 7.413 -12.782 1.00 20.00 H +ATOM 3891 HD12 LEU A 253 13.509 8.484 -13.009 1.00 20.00 H +ATOM 3892 HD13 LEU A 253 11.852 9.127 -13.265 1.00 20.00 H +ATOM 3893 HD21 LEU A 253 10.784 6.644 -14.721 1.00 20.00 H +ATOM 3894 HD22 LEU A 253 10.524 8.323 -15.303 1.00 20.00 H +ATOM 3895 HD23 LEU A 253 11.270 7.101 -16.388 1.00 20.00 H +ATOM 3896 N SER A 254 14.843 10.275 -18.044 1.00 27.30 N +ATOM 3897 CA SER A 254 15.298 11.362 -18.935 1.00 28.73 C +ATOM 3898 C SER A 254 15.040 10.955 -20.387 1.00 28.96 C +ATOM 3899 O SER A 254 14.458 11.753 -21.139 1.00 31.57 O +ATOM 3900 CB SER A 254 16.746 11.654 -18.703 1.00 29.07 C +ATOM 3901 OG SER A 254 17.083 12.846 -19.367 1.00 31.20 O +ATOM 3902 H SER A 254 15.496 9.900 -17.386 1.00 20.00 H +ATOM 3903 HA SER A 254 14.715 12.270 -18.721 1.00 20.00 H +ATOM 3904 HB2 SER A 254 16.932 11.767 -17.625 1.00 20.00 H +ATOM 3905 HB3 SER A 254 17.357 10.828 -19.095 1.00 20.00 H +ATOM 3906 HG SER A 254 16.615 13.572 -18.972 1.00 20.00 H +ATOM 3907 N ALA A 255 15.449 9.746 -20.769 1.00 29.74 N +ATOM 3908 CA ALA A 255 15.383 9.279 -22.176 1.00 30.82 C +ATOM 3909 C ALA A 255 13.916 9.148 -22.579 1.00 33.63 C +ATOM 3910 O ALA A 255 13.522 9.706 -23.609 1.00 33.61 O +ATOM 3911 CB ALA A 255 16.126 7.975 -22.339 1.00 30.75 C +ATOM 3912 H ALA A 255 15.817 9.125 -20.077 1.00 20.00 H +ATOM 3913 HA ALA A 255 15.854 10.033 -22.824 1.00 20.00 H +ATOM 3914 HB1 ALA A 255 16.065 7.646 -23.387 1.00 20.00 H +ATOM 3915 HB2 ALA A 255 17.180 8.117 -22.060 1.00 20.00 H +ATOM 3916 HB3 ALA A 255 15.674 7.212 -21.689 1.00 20.00 H +ATOM 3917 N GLN A 256 13.144 8.415 -21.784 1.00 36.59 N +ATOM 3918 CA GLN A 256 11.690 8.207 -22.017 1.00 39.39 C +ATOM 3919 C GLN A 256 11.020 9.558 -22.287 1.00 37.12 C +ATOM 3920 O GLN A 256 10.389 9.691 -23.358 1.00 38.11 O +ATOM 3921 CB GLN A 256 11.064 7.500 -20.814 1.00 42.75 C +ATOM 3922 CG GLN A 256 9.812 6.715 -21.156 1.00 47.42 C +ATOM 3923 CD GLN A 256 9.126 6.250 -19.896 1.00 53.69 C +ATOM 3924 NE2 GLN A 256 7.846 6.573 -19.787 1.00 55.91 N +ATOM 3925 OE1 GLN A 256 9.737 5.629 -19.020 1.00 57.30 O +ATOM 3926 H GLN A 256 13.563 7.980 -20.987 1.00 20.00 H +ATOM 3927 HA GLN A 256 11.557 7.570 -22.904 1.00 20.00 H +ATOM 3928 HB2 GLN A 256 11.806 6.805 -20.394 1.00 20.00 H +ATOM 3929 HB3 GLN A 256 10.804 8.259 -20.061 1.00 20.00 H +ATOM 3930 HG2 GLN A 256 9.126 7.357 -21.727 1.00 20.00 H +ATOM 3931 HG3 GLN A 256 10.087 5.840 -21.764 1.00 20.00 H +ATOM 3932 HE21 GLN A 256 7.333 6.313 -18.969 1.00 20.00 H +ATOM 3933 HE22 GLN A 256 7.393 7.077 -20.523 1.00 20.00 H +ATOM 3934 N THR A 257 11.167 10.530 -21.368 1.00 30.87 N +ATOM 3935 CA THR A 257 10.399 11.803 -21.387 1.00 29.36 C +ATOM 3936 C THR A 257 11.041 12.832 -22.324 1.00 29.10 C +ATOM 3937 O THR A 257 10.348 13.777 -22.680 1.00 27.75 O +ATOM 3938 CB THR A 257 10.220 12.391 -19.978 1.00 28.89 C +ATOM 3939 CG2 THR A 257 9.514 11.420 -19.057 1.00 28.18 C +ATOM 3940 OG1 THR A 257 11.481 12.757 -19.413 1.00 26.36 O +ATOM 3941 H THR A 257 11.829 10.388 -20.632 1.00 20.00 H +ATOM 3942 HA THR A 257 9.395 11.585 -21.779 1.00 20.00 H +ATOM 3943 HB THR A 257 9.593 13.290 -20.069 1.00 20.00 H +ATOM 3944 HG1 THR A 257 12.044 11.993 -19.371 1.00 20.00 H +ATOM 3945 HG21 THR A 257 9.404 11.873 -18.061 1.00 20.00 H +ATOM 3946 HG22 THR A 257 8.520 11.185 -19.465 1.00 20.00 H +ATOM 3947 HG23 THR A 257 10.105 10.496 -18.976 1.00 20.00 H +ATOM 3948 N GLY A 258 12.318 12.683 -22.674 1.00 29.61 N +ATOM 3949 CA GLY A 258 13.054 13.715 -23.429 1.00 29.09 C +ATOM 3950 C GLY A 258 13.271 14.976 -22.614 1.00 27.30 C +ATOM 3951 O GLY A 258 13.503 16.003 -23.202 1.00 26.64 O +ATOM 3952 H GLY A 258 12.794 11.842 -22.416 1.00 20.00 H +ATOM 3953 HA2 GLY A 258 14.034 13.309 -23.721 1.00 20.00 H +ATOM 3954 HA3 GLY A 258 12.479 13.971 -24.331 1.00 20.00 H +ATOM 3955 N ILE A 259 13.248 14.906 -21.278 1.00 29.92 N +ATOM 3956 CA ILE A 259 13.563 16.078 -20.416 1.00 27.04 C +ATOM 3957 C ILE A 259 14.871 15.773 -19.710 1.00 27.81 C +ATOM 3958 O ILE A 259 14.852 14.890 -18.833 1.00 25.45 O +ATOM 3959 CB ILE A 259 12.467 16.388 -19.384 1.00 28.41 C +ATOM 3960 CG1 ILE A 259 11.111 16.659 -20.031 1.00 28.78 C +ATOM 3961 CG2 ILE A 259 12.893 17.545 -18.492 1.00 27.51 C +ATOM 3962 CD1 ILE A 259 9.979 16.591 -19.057 1.00 30.37 C +ATOM 3963 H ILE A 259 13.011 14.037 -20.844 1.00 20.00 H +ATOM 3964 HA ILE A 259 13.704 16.965 -21.052 1.00 20.00 H +ATOM 3965 HB ILE A 259 12.357 15.500 -18.745 1.00 20.00 H +ATOM 3966 HG12 ILE A 259 11.130 17.664 -20.478 1.00 20.00 H +ATOM 3967 HG13 ILE A 259 10.942 15.910 -20.819 1.00 20.00 H +ATOM 3968 HG21 ILE A 259 12.100 17.755 -17.759 1.00 20.00 H +ATOM 3969 HG22 ILE A 259 13.819 17.278 -17.963 1.00 20.00 H +ATOM 3970 HG23 ILE A 259 13.068 18.439 -19.109 1.00 20.00 H +ATOM 3971 HD11 ILE A 259 9.032 16.794 -19.579 1.00 20.00 H +ATOM 3972 HD12 ILE A 259 9.942 15.588 -18.608 1.00 20.00 H +ATOM 3973 HD13 ILE A 259 10.130 17.341 -18.267 1.00 20.00 H +ATOM 3974 N ALA A 260 15.940 16.488 -20.088 1.00 25.30 N +ATOM 3975 CA ALA A 260 17.290 16.397 -19.496 1.00 25.11 C +ATOM 3976 C ALA A 260 17.174 16.509 -17.968 1.00 23.01 C +ATOM 3977 O ALA A 260 16.349 17.332 -17.442 1.00 20.91 O +ATOM 3978 CB ALA A 260 18.181 17.490 -20.070 1.00 24.77 C +ATOM 3979 H ALA A 260 15.812 17.140 -20.836 1.00 20.00 H +ATOM 3980 HA ALA A 260 17.729 15.419 -19.742 1.00 20.00 H +ATOM 3981 HB1 ALA A 260 19.184 17.417 -19.625 1.00 20.00 H +ATOM 3982 HB2 ALA A 260 18.254 17.368 -21.161 1.00 20.00 H +ATOM 3983 HB3 ALA A 260 17.748 18.475 -19.839 1.00 20.00 H +ATOM 3984 N VAL A 261 17.976 15.736 -17.252 1.00 24.19 N +ATOM 3985 CA VAL A 261 17.895 15.706 -15.762 1.00 23.98 C +ATOM 3986 C VAL A 261 18.040 17.150 -15.260 1.00 24.14 C +ATOM 3987 O VAL A 261 17.385 17.509 -14.265 1.00 24.04 O +ATOM 3988 CB VAL A 261 18.945 14.767 -15.138 1.00 22.72 C +ATOM 3989 CG1 VAL A 261 18.912 14.802 -13.612 1.00 22.88 C +ATOM 3990 CG2 VAL A 261 18.793 13.339 -15.627 1.00 23.57 C +ATOM 3991 H VAL A 261 18.649 15.161 -17.718 1.00 20.00 H +ATOM 3992 HA VAL A 261 16.898 15.342 -15.472 1.00 20.00 H +ATOM 3993 HB VAL A 261 19.935 15.125 -15.456 1.00 20.00 H +ATOM 3994 HG11 VAL A 261 19.676 14.119 -13.212 1.00 20.00 H +ATOM 3995 HG12 VAL A 261 19.118 15.825 -13.264 1.00 20.00 H +ATOM 3996 HG13 VAL A 261 17.919 14.488 -13.260 1.00 20.00 H +ATOM 3997 HG21 VAL A 261 19.560 12.706 -15.157 1.00 20.00 H +ATOM 3998 HG22 VAL A 261 17.794 12.964 -15.359 1.00 20.00 H +ATOM 3999 HG23 VAL A 261 18.914 13.311 -16.720 1.00 20.00 H +ATOM 4000 N LEU A 262 18.943 17.938 -15.861 1.00 24.33 N +ATOM 4001 CA LEU A 262 19.300 19.268 -15.298 1.00 23.19 C +ATOM 4002 C LEU A 262 18.128 20.233 -15.485 1.00 22.93 C +ATOM 4003 O LEU A 262 17.889 21.040 -14.567 1.00 22.59 O +ATOM 4004 CB LEU A 262 20.621 19.782 -15.881 1.00 22.79 C +ATOM 4005 CG LEU A 262 21.883 19.173 -15.258 1.00 23.11 C +ATOM 4006 CD1 LEU A 262 23.133 19.835 -15.812 1.00 22.43 C +ATOM 4007 CD2 LEU A 262 21.873 19.304 -13.736 1.00 24.04 C +ATOM 4008 H LEU A 262 19.384 17.626 -16.702 1.00 20.00 H +ATOM 4009 HA LEU A 262 19.449 19.144 -14.215 1.00 20.00 H +ATOM 4010 HB2 LEU A 262 20.629 19.558 -16.958 1.00 20.00 H +ATOM 4011 HB3 LEU A 262 20.659 20.871 -15.733 1.00 20.00 H +ATOM 4012 HG LEU A 262 21.913 18.104 -15.514 1.00 20.00 H +ATOM 4013 HD11 LEU A 262 24.023 19.382 -15.351 1.00 20.00 H +ATOM 4014 HD12 LEU A 262 23.171 19.691 -16.902 1.00 20.00 H +ATOM 4015 HD13 LEU A 262 23.109 20.911 -15.584 1.00 20.00 H +ATOM 4016 HD21 LEU A 262 22.790 18.858 -13.323 1.00 20.00 H +ATOM 4017 HD22 LEU A 262 21.826 20.368 -13.460 1.00 20.00 H +ATOM 4018 HD23 LEU A 262 20.995 18.781 -13.329 1.00 20.00 H +ATOM 4019 N ASP A 263 17.378 20.091 -16.578 1.00 20.99 N +ATOM 4020 CA ASP A 263 16.129 20.843 -16.833 1.00 23.16 C +ATOM 4021 C ASP A 263 15.112 20.541 -15.735 1.00 23.55 C +ATOM 4022 O ASP A 263 14.534 21.501 -15.190 1.00 21.19 O +ATOM 4023 CB ASP A 263 15.538 20.513 -18.208 1.00 22.79 C +ATOM 4024 CG ASP A 263 16.431 20.966 -19.350 1.00 24.88 C +ATOM 4025 OD1 ASP A 263 17.535 21.452 -19.067 1.00 24.25 O +ATOM 4026 OD2 ASP A 263 16.019 20.827 -20.519 1.00 23.42 O1- +ATOM 4027 H ASP A 263 17.679 19.434 -17.270 1.00 20.00 H +ATOM 4028 HA ASP A 263 16.353 21.920 -16.807 1.00 20.00 H +ATOM 4029 HB2 ASP A 263 15.399 19.424 -18.280 1.00 20.00 H +ATOM 4030 HB3 ASP A 263 14.563 21.014 -18.302 1.00 20.00 H +ATOM 4031 N MET A 264 14.902 19.257 -15.441 1.00 25.38 N +ATOM 4032 CA MET A 264 13.969 18.833 -14.375 1.00 23.84 C +ATOM 4033 C MET A 264 14.466 19.410 -13.047 1.00 23.49 C +ATOM 4034 O MET A 264 13.613 19.894 -12.305 1.00 22.49 O +ATOM 4035 CB MET A 264 13.840 17.314 -14.248 1.00 24.03 C +ATOM 4036 CG MET A 264 12.690 16.936 -13.341 1.00 23.87 C +ATOM 4037 SD MET A 264 11.109 17.336 -14.106 1.00 24.81 S +ATOM 4038 CE MET A 264 10.893 15.919 -15.183 1.00 25.96 C +ATOM 4039 H MET A 264 15.393 18.557 -15.960 1.00 20.00 H +ATOM 4040 HA MET A 264 12.973 19.250 -14.583 1.00 20.00 H +ATOM 4041 HB2 MET A 264 13.666 16.884 -15.246 1.00 20.00 H +ATOM 4042 HB3 MET A 264 14.774 16.908 -13.831 1.00 20.00 H +ATOM 4043 HG2 MET A 264 12.730 15.855 -13.141 1.00 20.00 H +ATOM 4044 HG3 MET A 264 12.782 17.488 -12.394 1.00 20.00 H +ATOM 4045 HE1 MET A 264 9.853 15.885 -15.540 1.00 20.00 H +ATOM 4046 HE2 MET A 264 11.574 16.005 -16.043 1.00 20.00 H +ATOM 4047 HE3 MET A 264 11.120 14.998 -14.627 1.00 20.00 H +ATOM 4048 N CYS A 265 15.779 19.390 -12.784 1.00 22.78 N +ATOM 4049 CA CYS A 265 16.379 20.013 -11.566 1.00 24.00 C +ATOM 4050 C CYS A 265 15.962 21.492 -11.461 1.00 24.85 C +ATOM 4051 O CYS A 265 15.707 21.979 -10.333 1.00 22.78 O +ATOM 4052 CB CYS A 265 17.903 19.908 -11.571 1.00 24.25 C +ATOM 4053 SG CYS A 265 18.518 18.243 -11.225 1.00 24.05 S +ATOM 4054 H CYS A 265 16.388 18.936 -13.435 1.00 20.00 H +ATOM 4055 HA CYS A 265 16.000 19.487 -10.678 1.00 20.00 H +ATOM 4056 HB2 CYS A 265 18.269 20.214 -12.562 1.00 20.00 H +ATOM 4057 HB3 CYS A 265 18.301 20.591 -10.806 1.00 20.00 H +ATOM 4058 HG CYS A 265 18.213 17.610 -12.319 1.00 20.00 H +ATOM 4059 N ALA A 266 15.882 22.193 -12.598 1.00 25.37 N +ATOM 4060 CA ALA A 266 15.521 23.623 -12.661 1.00 26.59 C +ATOM 4061 C ALA A 266 14.028 23.757 -12.374 1.00 27.22 C +ATOM 4062 O ALA A 266 13.648 24.753 -11.736 1.00 29.94 O +ATOM 4063 CB ALA A 266 15.896 24.215 -14.003 1.00 29.46 C +ATOM 4064 H ALA A 266 16.079 21.720 -13.457 1.00 20.00 H +ATOM 4065 HA ALA A 266 16.072 24.164 -11.877 1.00 20.00 H +ATOM 4066 HB1 ALA A 266 15.618 25.279 -14.026 1.00 20.00 H +ATOM 4067 HB2 ALA A 266 16.981 24.116 -14.157 1.00 20.00 H +ATOM 4068 HB3 ALA A 266 15.362 23.679 -14.802 1.00 20.00 H +ATOM 4069 N SER A 267 13.217 22.780 -12.790 1.00 25.87 N +ATOM 4070 CA SER A 267 11.777 22.751 -12.436 1.00 25.55 C +ATOM 4071 C SER A 267 11.638 22.580 -10.916 1.00 24.21 C +ATOM 4072 O SER A 267 10.875 23.360 -10.306 1.00 20.98 O +ATOM 4073 CB SER A 267 11.035 21.722 -13.219 1.00 29.29 C +ATOM 4074 OG SER A 267 10.823 22.207 -14.532 1.00 32.82 O +ATOM 4075 H SER A 267 13.592 22.047 -13.357 1.00 20.00 H +ATOM 4076 HA SER A 267 11.351 23.733 -12.690 1.00 20.00 H +ATOM 4077 HB2 SER A 267 11.624 20.794 -13.259 1.00 20.00 H +ATOM 4078 HB3 SER A 267 10.066 21.521 -12.739 1.00 20.00 H +ATOM 4079 HG SER A 267 11.518 22.812 -14.763 1.00 20.00 H +ATOM 4080 N LEU A 268 12.399 21.661 -10.333 1.00 22.78 N +ATOM 4081 CA LEU A 268 12.374 21.390 -8.862 1.00 22.61 C +ATOM 4082 C LEU A 268 12.849 22.642 -8.114 1.00 23.07 C +ATOM 4083 O LEU A 268 12.216 23.010 -7.104 1.00 24.97 O +ATOM 4084 CB LEU A 268 13.256 20.174 -8.557 1.00 22.85 C +ATOM 4085 CG LEU A 268 13.411 19.781 -7.083 1.00 21.02 C +ATOM 4086 CD1 LEU A 268 12.072 19.779 -6.358 1.00 22.07 C +ATOM 4087 CD2 LEU A 268 14.042 18.412 -6.974 1.00 21.11 C +ATOM 4088 H LEU A 268 13.019 21.124 -10.905 1.00 20.00 H +ATOM 4089 HA LEU A 268 11.343 21.164 -8.553 1.00 20.00 H +ATOM 4090 HB2 LEU A 268 12.827 19.311 -9.088 1.00 20.00 H +ATOM 4091 HB3 LEU A 268 14.261 20.385 -8.952 1.00 20.00 H +ATOM 4092 HG LEU A 268 14.072 20.513 -6.596 1.00 20.00 H +ATOM 4093 HD11 LEU A 268 12.224 19.493 -5.307 1.00 20.00 H +ATOM 4094 HD12 LEU A 268 11.629 20.785 -6.404 1.00 20.00 H +ATOM 4095 HD13 LEU A 268 11.395 19.058 -6.840 1.00 20.00 H +ATOM 4096 HD21 LEU A 268 14.148 18.140 -5.913 1.00 20.00 H +ATOM 4097 HD22 LEU A 268 13.403 17.673 -7.480 1.00 20.00 H +ATOM 4098 HD23 LEU A 268 15.034 18.426 -7.450 1.00 20.00 H +ATOM 4099 N LYS A 269 13.929 23.274 -8.587 1.00 23.86 N +ATOM 4100 CA LYS A 269 14.455 24.548 -8.027 1.00 24.78 C +ATOM 4101 C LYS A 269 13.321 25.577 -7.960 1.00 24.18 C +ATOM 4102 O LYS A 269 13.134 26.187 -6.908 1.00 22.80 O +ATOM 4103 CB LYS A 269 15.629 25.064 -8.864 1.00 26.84 C +ATOM 4104 CG LYS A 269 16.019 26.517 -8.636 1.00 26.56 C +ATOM 4105 CD LYS A 269 17.357 26.842 -9.255 1.00 28.94 C +ATOM 4106 CE LYS A 269 17.546 28.308 -9.590 1.00 30.51 C +ATOM 4107 NZ LYS A 269 18.820 28.531 -10.330 1.00 30.22 N1+ +ATOM 4108 H LYS A 269 14.411 22.866 -9.362 1.00 20.00 H +ATOM 4109 HA LYS A 269 14.815 24.364 -7.004 1.00 20.00 H +ATOM 4110 HB2 LYS A 269 16.506 24.440 -8.636 1.00 20.00 H +ATOM 4111 HB3 LYS A 269 15.363 24.949 -9.925 1.00 20.00 H +ATOM 4112 HG2 LYS A 269 15.252 27.166 -9.084 1.00 20.00 H +ATOM 4113 HG3 LYS A 269 16.072 26.706 -7.554 1.00 20.00 H +ATOM 4114 HD2 LYS A 269 18.146 26.545 -8.548 1.00 20.00 H +ATOM 4115 HD3 LYS A 269 17.458 26.260 -10.183 1.00 20.00 H +ATOM 4116 HE2 LYS A 269 16.705 28.645 -10.214 1.00 20.00 H +ATOM 4117 HE3 LYS A 269 17.566 28.890 -8.657 1.00 20.00 H +ATOM 4118 HZ1 LYS A 269 19.043 29.506 -10.325 1.00 20.00 H +ATOM 4119 HZ2 LYS A 269 19.556 28.019 -9.888 1.00 20.00 H +ATOM 4120 HZ3 LYS A 269 18.716 28.218 -11.274 1.00 20.00 H +ATOM 4121 N GLU A 270 12.572 25.769 -9.046 1.00 24.15 N +ATOM 4122 CA GLU A 270 11.488 26.779 -9.046 1.00 27.55 C +ATOM 4123 C GLU A 270 10.419 26.363 -8.031 1.00 24.87 C +ATOM 4124 O GLU A 270 9.862 27.261 -7.373 1.00 24.82 O +ATOM 4125 CB GLU A 270 10.894 26.969 -10.440 1.00 29.95 C +ATOM 4126 CG GLU A 270 11.850 27.620 -11.429 1.00 33.93 C +ATOM 4127 CD GLU A 270 12.500 28.937 -11.025 1.00 35.92 C +ATOM 4128 OE1 GLU A 270 11.752 29.902 -10.793 1.00 37.24 O +ATOM 4129 OE2 GLU A 270 13.765 28.999 -10.990 1.00 35.62 O1- +ATOM 4130 H GLU A 270 12.743 25.226 -9.868 1.00 20.00 H +ATOM 4131 HA GLU A 270 11.907 27.743 -8.721 1.00 20.00 H +ATOM 4132 HB2 GLU A 270 10.607 25.982 -10.833 1.00 20.00 H +ATOM 4133 HB3 GLU A 270 10.000 27.603 -10.353 1.00 20.00 H +ATOM 4134 HG2 GLU A 270 12.659 26.901 -11.625 1.00 20.00 H +ATOM 4135 HG3 GLU A 270 11.288 27.802 -12.357 1.00 20.00 H +ATOM 4136 N LEU A 271 10.106 25.069 -7.940 1.00 24.17 N +ATOM 4137 CA LEU A 271 9.040 24.564 -7.027 1.00 24.56 C +ATOM 4138 C LEU A 271 9.479 24.805 -5.582 1.00 23.55 C +ATOM 4139 O LEU A 271 8.636 25.179 -4.760 1.00 27.05 O +ATOM 4140 CB LEU A 271 8.778 23.082 -7.286 1.00 23.57 C +ATOM 4141 CG LEU A 271 7.966 22.763 -8.542 1.00 24.89 C +ATOM 4142 CD1 LEU A 271 8.021 21.272 -8.839 1.00 25.49 C +ATOM 4143 CD2 LEU A 271 6.521 23.225 -8.389 1.00 25.47 C +ATOM 4144 H LEU A 271 10.605 24.413 -8.506 1.00 20.00 H +ATOM 4145 HA LEU A 271 8.111 25.124 -7.211 1.00 20.00 H +ATOM 4146 HB2 LEU A 271 9.751 22.577 -7.375 1.00 20.00 H +ATOM 4147 HB3 LEU A 271 8.233 22.678 -6.420 1.00 20.00 H +ATOM 4148 HG LEU A 271 8.414 23.303 -9.389 1.00 20.00 H +ATOM 4149 HD11 LEU A 271 7.434 21.056 -9.744 1.00 20.00 H +ATOM 4150 HD12 LEU A 271 9.066 20.968 -8.999 1.00 20.00 H +ATOM 4151 HD13 LEU A 271 7.603 20.713 -7.989 1.00 20.00 H +ATOM 4152 HD21 LEU A 271 5.960 22.984 -9.304 1.00 20.00 H +ATOM 4153 HD22 LEU A 271 6.061 22.712 -7.531 1.00 20.00 H +ATOM 4154 HD23 LEU A 271 6.500 24.312 -8.221 1.00 20.00 H +ATOM 4155 N LEU A 272 10.764 24.635 -5.307 1.00 22.82 N +ATOM 4156 CA LEU A 272 11.328 24.864 -3.952 1.00 24.64 C +ATOM 4157 C LEU A 272 11.245 26.356 -3.638 1.00 27.71 C +ATOM 4158 O LEU A 272 10.817 26.695 -2.523 1.00 28.62 O +ATOM 4159 CB LEU A 272 12.774 24.374 -3.900 1.00 24.12 C +ATOM 4160 CG LEU A 272 12.979 22.872 -4.043 1.00 24.48 C +ATOM 4161 CD1 LEU A 272 14.460 22.539 -3.973 1.00 26.19 C +ATOM 4162 CD2 LEU A 272 12.190 22.103 -2.995 1.00 26.54 C +ATOM 4163 H LEU A 272 11.378 24.341 -6.040 1.00 20.00 H +ATOM 4164 HA LEU A 272 10.736 24.309 -3.209 1.00 20.00 H +ATOM 4165 HB2 LEU A 272 13.325 24.867 -4.714 1.00 20.00 H +ATOM 4166 HB3 LEU A 272 13.198 24.680 -2.932 1.00 20.00 H +ATOM 4167 HG LEU A 272 12.609 22.572 -5.035 1.00 20.00 H +ATOM 4168 HD11 LEU A 272 14.597 21.453 -4.077 1.00 20.00 H +ATOM 4169 HD12 LEU A 272 14.991 23.055 -4.787 1.00 20.00 H +ATOM 4170 HD13 LEU A 272 14.864 22.868 -3.004 1.00 20.00 H +ATOM 4171 HD21 LEU A 272 12.360 21.024 -3.126 1.00 20.00 H +ATOM 4172 HD22 LEU A 272 12.521 22.407 -1.991 1.00 20.00 H +ATOM 4173 HD23 LEU A 272 11.118 22.322 -3.110 1.00 20.00 H +ATOM 4174 N GLN A 273 11.638 27.203 -4.597 1.00 29.46 N +ATOM 4175 CA GLN A 273 11.748 28.670 -4.412 1.00 30.01 C +ATOM 4176 C GLN A 273 10.349 29.282 -4.410 1.00 30.77 C +ATOM 4177 O GLN A 273 10.152 30.225 -3.652 1.00 30.65 O +ATOM 4178 CB GLN A 273 12.657 29.286 -5.474 1.00 30.07 C +ATOM 4179 CG GLN A 273 14.134 29.079 -5.152 1.00 30.76 C +ATOM 4180 CD GLN A 273 15.060 29.502 -6.264 1.00 32.35 C +ATOM 4181 NE2 GLN A 273 16.354 29.352 -6.018 1.00 32.58 N +ATOM 4182 OE1 GLN A 273 14.632 29.917 -7.342 1.00 31.64 O +ATOM 4183 H GLN A 273 11.872 26.824 -5.492 1.00 20.00 H +ATOM 4184 HA GLN A 273 12.201 28.862 -3.428 1.00 20.00 H +ATOM 4185 HB2 GLN A 273 12.436 28.818 -6.445 1.00 20.00 H +ATOM 4186 HB3 GLN A 273 12.454 30.366 -5.532 1.00 20.00 H +ATOM 4187 HG2 GLN A 273 14.379 29.665 -4.254 1.00 20.00 H +ATOM 4188 HG3 GLN A 273 14.299 28.010 -4.950 1.00 20.00 H +ATOM 4189 HE21 GLN A 273 17.026 29.579 -6.722 1.00 20.00 H +ATOM 4190 HE22 GLN A 273 16.658 29.012 -5.128 1.00 20.00 H +ATOM 4191 N ASN A 274 9.417 28.749 -5.202 1.00 33.54 N +ATOM 4192 CA ASN A 274 8.094 29.378 -5.446 1.00 34.97 C +ATOM 4193 C ASN A 274 6.959 28.623 -4.752 1.00 36.88 C +ATOM 4194 O ASN A 274 5.884 29.223 -4.665 1.00 38.91 O +ATOM 4195 CB ASN A 274 7.804 29.502 -6.944 1.00 37.38 C +ATOM 4196 CG ASN A 274 8.852 30.334 -7.650 1.00 38.21 C +ATOM 4197 ND2 ASN A 274 9.008 30.145 -8.951 1.00 43.83 N +ATOM 4198 OD1 ASN A 274 9.515 31.150 -7.020 1.00 43.96 O +ATOM 4199 H ASN A 274 9.620 27.881 -5.655 1.00 20.00 H +ATOM 4200 HA ASN A 274 8.118 30.395 -5.029 1.00 20.00 H +ATOM 4201 HB2 ASN A 274 7.789 28.496 -7.389 1.00 20.00 H +ATOM 4202 HB3 ASN A 274 6.821 29.977 -7.079 1.00 20.00 H +ATOM 4203 HD21 ASN A 274 9.687 30.678 -9.456 1.00 20.00 H +ATOM 4204 HD22 ASN A 274 8.447 29.469 -9.429 1.00 20.00 H +ATOM 4205 N GLY A 275 7.158 27.370 -4.317 1.00 38.14 N +ATOM 4206 CA GLY A 275 6.077 26.485 -3.828 1.00 35.08 C +ATOM 4207 C GLY A 275 5.116 26.132 -4.954 1.00 35.49 C +ATOM 4208 O GLY A 275 5.358 26.554 -6.078 1.00 32.66 O +ATOM 4209 H GLY A 275 8.092 27.013 -4.323 1.00 20.00 H +ATOM 4210 HA2 GLY A 275 6.520 25.561 -3.429 1.00 20.00 H +ATOM 4211 HA3 GLY A 275 5.523 27.000 -3.029 1.00 20.00 H +ATOM 4212 N MET A 276 4.047 25.391 -4.669 1.00 37.25 N +ATOM 4213 CA MET A 276 3.148 24.850 -5.718 1.00 40.46 C +ATOM 4214 C MET A 276 1.995 25.838 -5.962 1.00 40.57 C +ATOM 4215 O MET A 276 1.166 25.554 -6.830 1.00 40.73 O +ATOM 4216 CB MET A 276 2.621 23.459 -5.343 1.00 42.90 C +ATOM 4217 CG MET A 276 3.600 22.637 -4.501 1.00 44.42 C +ATOM 4218 SD MET A 276 3.887 20.925 -5.030 1.00 48.96 S +ATOM 4219 CE MET A 276 2.279 20.482 -5.679 1.00 45.45 C +ATOM 4220 H MET A 276 3.842 25.191 -3.711 1.00 20.00 H +ATOM 4221 HA MET A 276 3.718 24.756 -6.654 1.00 20.00 H +ATOM 4222 HB2 MET A 276 1.690 23.583 -4.771 1.00 20.00 H +ATOM 4223 HB3 MET A 276 2.411 22.906 -6.270 1.00 20.00 H +ATOM 4224 HG2 MET A 276 4.569 23.157 -4.513 1.00 20.00 H +ATOM 4225 HG3 MET A 276 3.212 22.608 -3.472 1.00 20.00 H +ATOM 4226 HE1 MET A 276 2.185 19.386 -5.710 1.00 20.00 H +ATOM 4227 HE2 MET A 276 1.494 20.899 -5.031 1.00 20.00 H +ATOM 4228 HE3 MET A 276 2.169 20.888 -6.695 1.00 20.00 H +ATOM 4229 N ASN A 277 1.955 26.975 -5.254 1.00 43.06 N +ATOM 4230 CA ASN A 277 0.907 28.019 -5.432 1.00 45.05 C +ATOM 4231 C ASN A 277 -0.491 27.379 -5.434 1.00 47.37 C +ATOM 4232 O ASN A 277 -1.303 27.715 -6.337 1.00 49.12 O +ATOM 4233 CB ASN A 277 1.134 28.818 -6.717 1.00 43.70 C +ATOM 4234 CG ASN A 277 2.185 29.889 -6.542 1.00 44.43 C +ATOM 4235 ND2 ASN A 277 1.873 30.877 -5.727 1.00 45.87 N +ATOM 4236 OD1 ASN A 277 3.273 29.816 -7.110 1.00 45.34 O +ATOM 4237 H ASN A 277 2.667 27.131 -4.569 1.00 20.00 H +ATOM 4238 HA ASN A 277 0.960 28.716 -4.583 1.00 20.00 H +ATOM 4239 HB2 ASN A 277 1.459 28.129 -7.511 1.00 20.00 H +ATOM 4240 HB3 ASN A 277 0.187 29.295 -7.010 1.00 20.00 H +ATOM 4241 HD21 ASN A 277 2.534 31.607 -5.550 1.00 20.00 H +ATOM 4242 HD22 ASN A 277 0.976 30.897 -5.286 1.00 20.00 H +ATOM 4243 N GLY A 278 -0.749 26.475 -4.480 1.00 46.63 N +ATOM 4244 CA GLY A 278 -2.068 25.854 -4.235 1.00 43.87 C +ATOM 4245 C GLY A 278 -2.438 24.820 -5.284 1.00 42.18 C +ATOM 4246 O GLY A 278 -3.608 24.393 -5.290 1.00 43.56 O +ATOM 4247 H GLY A 278 0.008 26.199 -3.888 1.00 20.00 H +ATOM 4248 HA2 GLY A 278 -2.048 25.364 -3.251 1.00 20.00 H +ATOM 4249 HA3 GLY A 278 -2.833 26.644 -4.235 1.00 20.00 H +ATOM 4250 N ARG A 279 -1.489 24.430 -6.136 1.00 41.27 N +ATOM 4251 CA ARG A 279 -1.680 23.403 -7.192 1.00 41.17 C +ATOM 4252 C ARG A 279 -1.213 22.052 -6.652 1.00 35.92 C +ATOM 4253 O ARG A 279 -0.611 22.015 -5.555 1.00 31.26 O +ATOM 4254 CB ARG A 279 -0.904 23.777 -8.455 1.00 45.08 C +ATOM 4255 CG ARG A 279 -1.551 24.887 -9.266 1.00 52.25 C +ATOM 4256 CD ARG A 279 -0.762 25.190 -10.524 1.00 58.64 C +ATOM 4257 NE ARG A 279 0.535 25.797 -10.231 1.00 63.84 N +ATOM 4258 CZ ARG A 279 0.784 27.107 -10.132 1.00 67.35 C +ATOM 4259 NH1 ARG A 279 2.013 27.518 -9.868 1.00 68.01 N1+ +ATOM 4260 NH2 ARG A 279 -0.174 28.005 -10.300 1.00 69.51 N +ATOM 4261 H ARG A 279 -0.588 24.858 -6.059 1.00 20.00 H +ATOM 4262 HA ARG A 279 -2.749 23.333 -7.442 1.00 20.00 H +ATOM 4263 HB2 ARG A 279 0.103 24.106 -8.159 1.00 20.00 H +ATOM 4264 HB3 ARG A 279 -0.826 22.883 -9.091 1.00 20.00 H +ATOM 4265 HG2 ARG A 279 -2.568 24.577 -9.548 1.00 20.00 H +ATOM 4266 HG3 ARG A 279 -1.603 25.796 -8.649 1.00 20.00 H +ATOM 4267 HD2 ARG A 279 -0.598 24.251 -11.073 1.00 20.00 H +ATOM 4268 HD3 ARG A 279 -1.344 25.883 -11.149 1.00 20.00 H +ATOM 4269 HE ARG A 279 1.306 25.176 -10.092 1.00 20.00 H +ATOM 4270 HH11 ARG A 279 2.209 28.496 -9.798 1.00 20.00 H +ATOM 4271 HH12 ARG A 279 2.746 26.851 -9.739 1.00 20.00 H +ATOM 4272 HH21 ARG A 279 0.036 28.980 -10.227 1.00 20.00 H +ATOM 4273 HH22 ARG A 279 -1.108 27.708 -10.500 1.00 20.00 H +ATOM 4274 N THR A 280 -1.451 20.979 -7.399 1.00 31.50 N +ATOM 4275 CA THR A 280 -1.063 19.616 -6.980 1.00 30.35 C +ATOM 4276 C THR A 280 -0.278 18.908 -8.083 1.00 30.51 C +ATOM 4277 O THR A 280 -0.459 19.228 -9.299 1.00 29.81 O +ATOM 4278 CB THR A 280 -2.290 18.784 -6.592 1.00 32.55 C +ATOM 4279 CG2 THR A 280 -3.073 19.391 -5.451 1.00 32.05 C +ATOM 4280 OG1 THR A 280 -3.076 18.686 -7.781 1.00 31.92 O +ATOM 4281 H THR A 280 -1.911 21.099 -8.279 1.00 20.00 H +ATOM 4282 HA THR A 280 -0.413 19.692 -6.096 1.00 20.00 H +ATOM 4283 HB THR A 280 -1.948 17.783 -6.290 1.00 20.00 H +ATOM 4284 HG1 THR A 280 -3.361 19.553 -8.045 1.00 20.00 H +ATOM 4285 HG21 THR A 280 -3.938 18.752 -5.218 1.00 20.00 H +ATOM 4286 HG22 THR A 280 -2.427 19.470 -4.564 1.00 20.00 H +ATOM 4287 HG23 THR A 280 -3.424 20.393 -5.739 1.00 20.00 H +ATOM 4288 N ILE A 281 0.511 17.918 -7.678 1.00 28.05 N +ATOM 4289 CA ILE A 281 1.236 17.013 -8.609 1.00 27.09 C +ATOM 4290 C ILE A 281 0.945 15.571 -8.204 1.00 28.21 C +ATOM 4291 O ILE A 281 1.237 15.196 -7.039 1.00 23.91 O +ATOM 4292 CB ILE A 281 2.742 17.321 -8.629 1.00 26.34 C +ATOM 4293 CG1 ILE A 281 3.029 18.779 -8.994 1.00 25.60 C +ATOM 4294 CG2 ILE A 281 3.455 16.346 -9.549 1.00 27.68 C +ATOM 4295 CD1 ILE A 281 4.509 19.134 -8.955 1.00 24.40 C +ATOM 4296 H ILE A 281 0.623 17.774 -6.695 1.00 20.00 H +ATOM 4297 HA ILE A 281 0.844 17.168 -9.625 1.00 20.00 H +ATOM 4298 HB ILE A 281 3.124 17.156 -7.611 1.00 20.00 H +ATOM 4299 HG12 ILE A 281 2.653 18.964 -10.011 1.00 20.00 H +ATOM 4300 HG13 ILE A 281 2.496 19.427 -8.283 1.00 20.00 H +ATOM 4301 HG21 ILE A 281 4.532 16.571 -9.559 1.00 20.00 H +ATOM 4302 HG22 ILE A 281 3.299 15.319 -9.187 1.00 20.00 H +ATOM 4303 HG23 ILE A 281 3.051 16.441 -10.568 1.00 20.00 H +ATOM 4304 HD11 ILE A 281 4.640 20.192 -9.227 1.00 20.00 H +ATOM 4305 HD12 ILE A 281 4.900 18.965 -7.941 1.00 20.00 H +ATOM 4306 HD13 ILE A 281 5.057 18.501 -9.669 1.00 20.00 H +ATOM 4307 N LEU A 282 0.455 14.775 -9.155 1.00 26.62 N +ATOM 4308 CA LEU A 282 -0.046 13.409 -8.892 1.00 28.20 C +ATOM 4309 C LEU A 282 -0.804 13.400 -7.559 1.00 26.66 C +ATOM 4310 O LEU A 282 -0.500 12.537 -6.708 1.00 26.75 O +ATOM 4311 CB LEU A 282 1.149 12.452 -8.906 1.00 27.65 C +ATOM 4312 CG LEU A 282 1.803 12.300 -10.276 1.00 28.90 C +ATOM 4313 CD1 LEU A 282 3.064 11.464 -10.195 1.00 27.74 C +ATOM 4314 CD2 LEU A 282 0.817 11.710 -11.279 1.00 29.73 C +ATOM 4315 H LEU A 282 0.425 15.119 -10.093 1.00 20.00 H +ATOM 4316 HA LEU A 282 -0.741 13.116 -9.693 1.00 20.00 H +ATOM 4317 HB2 LEU A 282 1.904 12.831 -8.202 1.00 20.00 H +ATOM 4318 HB3 LEU A 282 0.803 11.461 -8.575 1.00 20.00 H +ATOM 4319 HG LEU A 282 2.083 13.303 -10.629 1.00 20.00 H +ATOM 4320 HD11 LEU A 282 3.510 11.374 -11.197 1.00 20.00 H +ATOM 4321 HD12 LEU A 282 3.782 11.948 -9.517 1.00 20.00 H +ATOM 4322 HD13 LEU A 282 2.816 10.463 -9.813 1.00 20.00 H +ATOM 4323 HD21 LEU A 282 1.307 11.608 -12.259 1.00 20.00 H +ATOM 4324 HD22 LEU A 282 0.487 10.720 -10.930 1.00 20.00 H +ATOM 4325 HD23 LEU A 282 -0.054 12.375 -11.372 1.00 20.00 H +ATOM 4326 N GLY A 283 -1.744 14.340 -7.396 1.00 29.31 N +ATOM 4327 CA GLY A 283 -2.680 14.411 -6.253 1.00 33.24 C +ATOM 4328 C GLY A 283 -1.966 14.701 -4.941 1.00 31.81 C +ATOM 4329 O GLY A 283 -2.556 14.461 -3.871 1.00 32.59 O +ATOM 4330 H GLY A 283 -1.819 15.047 -8.100 1.00 20.00 H +ATOM 4331 HA2 GLY A 283 -3.411 15.211 -6.443 1.00 20.00 H +ATOM 4332 HA3 GLY A 283 -3.205 13.448 -6.165 1.00 20.00 H +ATOM 4333 N SER A 284 -0.727 15.196 -5.005 1.00 31.85 N +ATOM 4334 CA SER A 284 0.037 15.657 -3.814 1.00 31.06 C +ATOM 4335 C SER A 284 0.204 17.176 -3.868 1.00 28.94 C +ATOM 4336 O SER A 284 0.450 17.729 -4.964 1.00 26.20 O +ATOM 4337 CB SER A 284 1.376 14.974 -3.672 1.00 30.79 C +ATOM 4338 OG SER A 284 1.953 15.305 -2.410 1.00 29.60 O +ATOM 4339 H SER A 284 -0.289 15.260 -5.902 1.00 20.00 H +ATOM 4340 HA SER A 284 -0.556 15.421 -2.918 1.00 20.00 H +ATOM 4341 HB2 SER A 284 1.239 13.884 -3.737 1.00 20.00 H +ATOM 4342 HB3 SER A 284 2.045 15.309 -4.479 1.00 20.00 H +ATOM 4343 HG SER A 284 2.439 14.559 -2.078 1.00 20.00 H +ATOM 4344 N ALA A 285 0.117 17.817 -2.696 1.00 29.27 N +ATOM 4345 CA ALA A 285 0.370 19.259 -2.523 1.00 29.52 C +ATOM 4346 C ALA A 285 1.774 19.443 -1.939 1.00 27.03 C +ATOM 4347 O ALA A 285 2.133 20.553 -1.650 1.00 28.80 O +ATOM 4348 CB ALA A 285 -0.708 19.880 -1.675 1.00 31.24 C +ATOM 4349 H ALA A 285 -0.135 17.285 -1.888 1.00 20.00 H +ATOM 4350 HA ALA A 285 0.350 19.740 -3.512 1.00 20.00 H +ATOM 4351 HB1 ALA A 285 -0.507 20.955 -1.554 1.00 20.00 H +ATOM 4352 HB2 ALA A 285 -1.684 19.742 -2.164 1.00 20.00 H +ATOM 4353 HB3 ALA A 285 -0.721 19.396 -0.687 1.00 20.00 H +ATOM 4354 N LEU A 286 2.562 18.386 -1.819 1.00 26.76 N +ATOM 4355 CA LEU A 286 4.008 18.562 -1.555 1.00 28.62 C +ATOM 4356 C LEU A 286 4.811 17.628 -2.459 1.00 28.03 C +ATOM 4357 O LEU A 286 4.206 16.858 -3.239 1.00 30.24 O +ATOM 4358 CB LEU A 286 4.291 18.377 -0.057 1.00 30.19 C +ATOM 4359 CG LEU A 286 3.793 17.092 0.594 1.00 29.73 C +ATOM 4360 CD1 LEU A 286 4.602 15.897 0.125 1.00 29.42 C +ATOM 4361 CD2 LEU A 286 3.857 17.215 2.111 1.00 33.18 C +ATOM 4362 H LEU A 286 2.179 17.466 -1.907 1.00 20.00 H +ATOM 4363 HA LEU A 286 4.281 19.595 -1.818 1.00 20.00 H +ATOM 4364 HB2 LEU A 286 5.382 18.416 0.081 1.00 20.00 H +ATOM 4365 HB3 LEU A 286 3.824 19.219 0.474 1.00 20.00 H +ATOM 4366 HG LEU A 286 2.744 16.939 0.302 1.00 20.00 H +ATOM 4367 HD11 LEU A 286 4.223 14.985 0.609 1.00 20.00 H +ATOM 4368 HD12 LEU A 286 4.511 15.798 -0.967 1.00 20.00 H +ATOM 4369 HD13 LEU A 286 5.659 16.042 0.393 1.00 20.00 H +ATOM 4370 HD21 LEU A 286 3.496 16.283 2.571 1.00 20.00 H +ATOM 4371 HD22 LEU A 286 4.897 17.397 2.420 1.00 20.00 H +ATOM 4372 HD23 LEU A 286 3.225 18.054 2.438 1.00 20.00 H +ATOM 4373 N LEU A 287 6.133 17.769 -2.414 1.00 25.26 N +ATOM 4374 CA LEU A 287 7.071 17.025 -3.269 1.00 25.40 C +ATOM 4375 C LEU A 287 7.288 15.652 -2.631 1.00 26.43 C +ATOM 4376 O LEU A 287 7.781 15.613 -1.505 1.00 24.54 O +ATOM 4377 CB LEU A 287 8.342 17.868 -3.391 1.00 26.47 C +ATOM 4378 CG LEU A 287 8.083 19.255 -3.975 1.00 28.23 C +ATOM 4379 CD1 LEU A 287 9.299 20.157 -3.871 1.00 29.50 C +ATOM 4380 CD2 LEU A 287 7.643 19.116 -5.425 1.00 28.11 C +ATOM 4381 H LEU A 287 6.513 18.421 -1.758 1.00 20.00 H +ATOM 4382 HA LEU A 287 6.635 16.889 -4.270 1.00 20.00 H +ATOM 4383 HB2 LEU A 287 8.782 17.986 -2.390 1.00 20.00 H +ATOM 4384 HB3 LEU A 287 9.052 17.339 -4.044 1.00 20.00 H +ATOM 4385 HG LEU A 287 7.261 19.717 -3.409 1.00 20.00 H +ATOM 4386 HD11 LEU A 287 9.064 21.141 -4.303 1.00 20.00 H +ATOM 4387 HD12 LEU A 287 9.576 20.278 -2.813 1.00 20.00 H +ATOM 4388 HD13 LEU A 287 10.138 19.706 -4.421 1.00 20.00 H +ATOM 4389 HD21 LEU A 287 7.455 20.114 -5.849 1.00 20.00 H +ATOM 4390 HD22 LEU A 287 8.435 18.615 -6.002 1.00 20.00 H +ATOM 4391 HD23 LEU A 287 6.721 18.518 -5.473 1.00 20.00 H +ATOM 4392 N GLU A 288 6.860 14.580 -3.299 1.00 24.74 N +ATOM 4393 CA GLU A 288 6.957 13.194 -2.775 1.00 25.70 C +ATOM 4394 C GLU A 288 8.387 12.683 -2.967 1.00 22.53 C +ATOM 4395 O GLU A 288 8.878 12.729 -4.100 1.00 19.83 O +ATOM 4396 CB GLU A 288 5.959 12.287 -3.484 1.00 29.26 C +ATOM 4397 CG GLU A 288 4.517 12.608 -3.149 1.00 34.01 C +ATOM 4398 CD GLU A 288 4.176 12.416 -1.677 1.00 40.56 C +ATOM 4399 OE1 GLU A 288 4.616 11.394 -1.094 1.00 41.80 O +ATOM 4400 OE2 GLU A 288 3.490 13.302 -1.106 1.00 43.48 O1- +ATOM 4401 H GLU A 288 6.452 14.717 -4.202 1.00 20.00 H +ATOM 4402 HA GLU A 288 6.727 13.197 -1.699 1.00 20.00 H +ATOM 4403 HB2 GLU A 288 6.098 12.396 -4.570 1.00 20.00 H +ATOM 4404 HB3 GLU A 288 6.163 11.247 -3.191 1.00 20.00 H +ATOM 4405 HG2 GLU A 288 4.323 13.657 -3.417 1.00 20.00 H +ATOM 4406 HG3 GLU A 288 3.867 11.951 -3.745 1.00 20.00 H +ATOM 4407 N ASP A 289 9.019 12.168 -1.912 1.00 21.50 N +ATOM 4408 CA ASP A 289 10.382 11.602 -2.047 1.00 23.61 C +ATOM 4409 C ASP A 289 10.434 10.106 -1.690 1.00 25.13 C +ATOM 4410 O ASP A 289 11.550 9.615 -1.442 1.00 27.13 O +ATOM 4411 CB ASP A 289 11.364 12.445 -1.236 1.00 21.61 C +ATOM 4412 CG ASP A 289 11.326 12.145 0.249 1.00 23.81 C +ATOM 4413 OD1 ASP A 289 10.322 11.555 0.723 1.00 22.67 O +ATOM 4414 OD2 ASP A 289 12.316 12.476 0.911 1.00 22.38 O1- +ATOM 4415 H ASP A 289 8.568 12.164 -1.019 1.00 20.00 H +ATOM 4416 HA ASP A 289 10.676 11.690 -3.103 1.00 20.00 H +ATOM 4417 HB2 ASP A 289 12.381 12.249 -1.606 1.00 20.00 H +ATOM 4418 HB3 ASP A 289 11.118 13.507 -1.384 1.00 20.00 H +ATOM 4419 N GLU A 290 9.325 9.355 -1.698 1.00 27.20 N +ATOM 4420 CA GLU A 290 9.392 7.897 -1.359 1.00 27.48 C +ATOM 4421 C GLU A 290 9.020 7.045 -2.587 1.00 25.50 C +ATOM 4422 O GLU A 290 8.576 5.900 -2.398 1.00 24.14 O +ATOM 4423 CB GLU A 290 8.636 7.577 -0.050 1.00 28.44 C +ATOM 4424 CG GLU A 290 9.235 8.258 1.184 1.00 29.36 C +ATOM 4425 CD GLU A 290 8.836 7.749 2.577 1.00 34.21 C +ATOM 4426 OE1 GLU A 290 8.017 6.804 2.655 1.00 29.76 O +ATOM 4427 OE2 GLU A 290 9.358 8.306 3.617 1.00 35.89 O1- +ATOM 4428 H GLU A 290 8.446 9.770 -1.932 1.00 20.00 H +ATOM 4429 HA GLU A 290 10.450 7.678 -1.153 1.00 20.00 H +ATOM 4430 HB2 GLU A 290 7.593 7.910 -0.160 1.00 20.00 H +ATOM 4431 HB3 GLU A 290 8.658 6.489 0.108 1.00 20.00 H +ATOM 4432 HG2 GLU A 290 10.328 8.164 1.106 1.00 20.00 H +ATOM 4433 HG3 GLU A 290 8.954 9.320 1.135 1.00 20.00 H +ATOM 4434 N PHE A 291 9.286 7.540 -3.805 1.00 22.47 N +ATOM 4435 CA PHE A 291 9.489 6.693 -5.009 1.00 22.00 C +ATOM 4436 C PHE A 291 10.930 6.809 -5.473 1.00 20.06 C +ATOM 4437 O PHE A 291 11.324 7.931 -5.778 1.00 22.30 O +ATOM 4438 CB PHE A 291 8.587 7.117 -6.167 1.00 21.12 C +ATOM 4439 CG PHE A 291 7.126 7.121 -5.814 1.00 22.73 C +ATOM 4440 CD1 PHE A 291 6.353 5.995 -6.042 1.00 24.72 C +ATOM 4441 CD2 PHE A 291 6.530 8.237 -5.245 1.00 21.11 C +ATOM 4442 CE1 PHE A 291 5.009 5.991 -5.703 1.00 25.38 C +ATOM 4443 CE2 PHE A 291 5.185 8.236 -4.928 1.00 22.94 C +ATOM 4444 CZ PHE A 291 4.434 7.100 -5.125 1.00 23.48 C +ATOM 4445 H PHE A 291 9.351 8.533 -3.908 1.00 20.00 H +ATOM 4446 HA PHE A 291 9.277 5.643 -4.758 1.00 20.00 H +ATOM 4447 HB2 PHE A 291 8.873 8.132 -6.479 1.00 20.00 H +ATOM 4448 HB3 PHE A 291 8.742 6.419 -7.003 1.00 20.00 H +ATOM 4449 HD1 PHE A 291 6.799 5.117 -6.485 1.00 20.00 H +ATOM 4450 HD2 PHE A 291 7.124 9.117 -5.047 1.00 20.00 H +ATOM 4451 HE1 PHE A 291 4.410 5.113 -5.893 1.00 20.00 H +ATOM 4452 HE2 PHE A 291 4.724 9.126 -4.526 1.00 20.00 H +ATOM 4453 HZ PHE A 291 3.396 7.079 -4.827 1.00 20.00 H +ATOM 4454 N THR A 292 11.647 5.699 -5.607 1.00 22.06 N +ATOM 4455 CA THR A 292 12.977 5.657 -6.279 1.00 22.81 C +ATOM 4456 C THR A 292 12.792 5.727 -7.796 1.00 23.90 C +ATOM 4457 O THR A 292 11.697 5.482 -8.292 1.00 24.01 O +ATOM 4458 CB THR A 292 13.764 4.407 -5.882 1.00 23.34 C +ATOM 4459 CG2 THR A 292 14.008 4.317 -4.383 1.00 22.80 C +ATOM 4460 OG1 THR A 292 12.988 3.314 -6.368 1.00 26.97 O +ATOM 4461 H THR A 292 11.275 4.847 -5.238 1.00 20.00 H +ATOM 4462 HA THR A 292 13.556 6.538 -5.965 1.00 20.00 H +ATOM 4463 HB THR A 292 14.737 4.431 -6.394 1.00 20.00 H +ATOM 4464 HG1 THR A 292 12.704 2.777 -5.638 1.00 20.00 H +ATOM 4465 HG21 THR A 292 14.576 3.402 -4.158 1.00 20.00 H +ATOM 4466 HG22 THR A 292 14.582 5.195 -4.052 1.00 20.00 H +ATOM 4467 HG23 THR A 292 13.043 4.289 -3.856 1.00 20.00 H +ATOM 4468 N PRO A 293 13.844 6.107 -8.557 1.00 24.93 N +ATOM 4469 CA PRO A 293 13.847 5.988 -10.013 1.00 25.62 C +ATOM 4470 C PRO A 293 13.416 4.581 -10.461 1.00 30.05 C +ATOM 4471 O PRO A 293 12.663 4.478 -11.396 1.00 29.02 O +ATOM 4472 CB PRO A 293 15.316 6.228 -10.376 1.00 26.42 C +ATOM 4473 CG PRO A 293 15.814 7.136 -9.284 1.00 23.84 C +ATOM 4474 CD PRO A 293 15.112 6.652 -8.039 1.00 24.00 C +ATOM 4475 HA PRO A 293 13.207 6.751 -10.480 1.00 20.00 H +ATOM 4476 HB2 PRO A 293 15.877 5.282 -10.385 1.00 20.00 H +ATOM 4477 HB3 PRO A 293 15.402 6.714 -11.359 1.00 20.00 H +ATOM 4478 HG2 PRO A 293 16.905 7.049 -9.174 1.00 20.00 H +ATOM 4479 HG3 PRO A 293 15.549 8.182 -9.498 1.00 20.00 H +ATOM 4480 HD2 PRO A 293 15.699 5.871 -7.533 1.00 20.00 H +ATOM 4481 HD3 PRO A 293 14.929 7.483 -7.342 1.00 20.00 H +ATOM 4482 N PHE A 294 13.894 3.537 -9.774 1.00 33.84 N +ATOM 4483 CA PHE A 294 13.561 2.115 -10.073 1.00 34.41 C +ATOM 4484 C PHE A 294 12.053 1.939 -9.870 1.00 30.71 C +ATOM 4485 O PHE A 294 11.370 1.423 -10.794 1.00 27.78 O +ATOM 4486 CB PHE A 294 14.451 1.158 -9.268 1.00 40.71 C +ATOM 4487 CG PHE A 294 15.919 1.214 -9.635 1.00 51.08 C +ATOM 4488 CD1 PHE A 294 16.338 1.039 -10.951 1.00 57.06 C +ATOM 4489 CD2 PHE A 294 16.895 1.449 -8.673 1.00 57.36 C +ATOM 4490 CE1 PHE A 294 17.682 1.107 -11.293 1.00 56.17 C +ATOM 4491 CE2 PHE A 294 18.239 1.518 -9.017 1.00 58.55 C +ATOM 4492 CZ PHE A 294 18.630 1.344 -10.326 1.00 58.17 C +ATOM 4493 H PHE A 294 14.514 3.722 -9.012 1.00 20.00 H +ATOM 4494 HA PHE A 294 13.771 1.938 -11.138 1.00 20.00 H +ATOM 4495 HB2 PHE A 294 14.353 1.411 -8.202 1.00 20.00 H +ATOM 4496 HB3 PHE A 294 14.093 0.132 -9.436 1.00 20.00 H +ATOM 4497 HD1 PHE A 294 15.604 0.847 -11.720 1.00 20.00 H +ATOM 4498 HD2 PHE A 294 16.603 1.580 -7.641 1.00 20.00 H +ATOM 4499 HE1 PHE A 294 17.983 0.973 -12.321 1.00 20.00 H +ATOM 4500 HE2 PHE A 294 18.980 1.709 -8.255 1.00 20.00 H +ATOM 4501 HZ PHE A 294 19.676 1.393 -10.591 1.00 20.00 H +ATOM 4502 N ASP A 295 11.520 2.458 -8.760 1.00 29.13 N +ATOM 4503 CA ASP A 295 10.063 2.407 -8.461 1.00 28.20 C +ATOM 4504 C ASP A 295 9.275 3.038 -9.614 1.00 30.12 C +ATOM 4505 O ASP A 295 8.214 2.499 -9.978 1.00 32.21 O +ATOM 4506 CB ASP A 295 9.706 3.104 -7.150 1.00 27.27 C +ATOM 4507 CG ASP A 295 10.237 2.406 -5.909 1.00 27.97 C +ATOM 4508 OD1 ASP A 295 10.604 1.216 -6.037 1.00 28.42 O +ATOM 4509 OD2 ASP A 295 10.279 3.058 -4.834 1.00 23.98 O1- +ATOM 4510 H ASP A 295 12.128 2.901 -8.100 1.00 20.00 H +ATOM 4511 HA ASP A 295 9.760 1.353 -8.380 1.00 20.00 H +ATOM 4512 HB2 ASP A 295 10.120 4.123 -7.177 1.00 20.00 H +ATOM 4513 HB3 ASP A 295 8.610 3.156 -7.074 1.00 20.00 H +ATOM 4514 N VAL A 296 9.706 4.196 -10.112 1.00 29.49 N +ATOM 4515 CA VAL A 296 8.955 4.927 -11.175 1.00 27.35 C +ATOM 4516 C VAL A 296 8.962 4.060 -12.438 1.00 27.33 C +ATOM 4517 O VAL A 296 7.888 3.860 -12.995 1.00 29.56 O +ATOM 4518 CB VAL A 296 9.531 6.335 -11.422 1.00 25.86 C +ATOM 4519 CG1 VAL A 296 8.886 7.004 -12.628 1.00 27.32 C +ATOM 4520 CG2 VAL A 296 9.375 7.214 -10.190 1.00 26.30 C +ATOM 4521 H VAL A 296 10.558 4.587 -9.763 1.00 20.00 H +ATOM 4522 HA VAL A 296 7.911 5.042 -10.848 1.00 20.00 H +ATOM 4523 HB VAL A 296 10.606 6.226 -11.628 1.00 20.00 H +ATOM 4524 HG11 VAL A 296 9.323 8.004 -12.771 1.00 20.00 H +ATOM 4525 HG12 VAL A 296 9.066 6.394 -13.525 1.00 20.00 H +ATOM 4526 HG13 VAL A 296 7.803 7.098 -12.460 1.00 20.00 H +ATOM 4527 HG21 VAL A 296 9.794 8.210 -10.394 1.00 20.00 H +ATOM 4528 HG22 VAL A 296 8.308 7.309 -9.940 1.00 20.00 H +ATOM 4529 HG23 VAL A 296 9.910 6.758 -9.344 1.00 20.00 H +ATOM 4530 N VAL A 297 10.120 3.531 -12.826 1.00 26.82 N +ATOM 4531 CA VAL A 297 10.274 2.652 -14.026 1.00 30.85 C +ATOM 4532 C VAL A 297 9.348 1.437 -13.874 1.00 32.74 C +ATOM 4533 O VAL A 297 8.565 1.163 -14.816 1.00 30.43 O +ATOM 4534 CB VAL A 297 11.732 2.208 -14.240 1.00 31.98 C +ATOM 4535 CG1 VAL A 297 11.857 1.183 -15.361 1.00 33.45 C +ATOM 4536 CG2 VAL A 297 12.634 3.407 -14.512 1.00 34.00 C +ATOM 4537 H VAL A 297 10.935 3.733 -12.283 1.00 20.00 H +ATOM 4538 HA VAL A 297 9.955 3.215 -14.916 1.00 20.00 H +ATOM 4539 HB VAL A 297 12.076 1.733 -13.309 1.00 20.00 H +ATOM 4540 HG11 VAL A 297 12.912 0.895 -15.479 1.00 20.00 H +ATOM 4541 HG12 VAL A 297 11.260 0.293 -15.113 1.00 20.00 H +ATOM 4542 HG13 VAL A 297 11.489 1.621 -16.301 1.00 20.00 H +ATOM 4543 HG21 VAL A 297 13.668 3.062 -14.661 1.00 20.00 H +ATOM 4544 HG22 VAL A 297 12.288 3.929 -15.416 1.00 20.00 H +ATOM 4545 HG23 VAL A 297 12.597 4.095 -13.655 1.00 20.00 H +ATOM 4546 N ARG A 298 9.428 0.748 -12.733 1.00 35.67 N +ATOM 4547 CA ARG A 298 8.655 -0.488 -12.455 1.00 35.65 C +ATOM 4548 C ARG A 298 7.157 -0.185 -12.565 1.00 35.12 C +ATOM 4549 O ARG A 298 6.484 -0.847 -13.349 1.00 40.92 O +ATOM 4550 CB ARG A 298 9.030 -1.061 -11.087 1.00 37.94 C +ATOM 4551 CG ARG A 298 8.322 -2.369 -10.767 1.00 42.73 C +ATOM 4552 CD ARG A 298 8.551 -2.887 -9.362 1.00 46.24 C +ATOM 4553 NE ARG A 298 9.966 -2.853 -9.005 1.00 50.07 N +ATOM 4554 CZ ARG A 298 10.539 -1.996 -8.149 1.00 53.91 C +ATOM 4555 NH1 ARG A 298 11.842 -2.076 -7.925 1.00 55.17 N1+ +ATOM 4556 NH2 ARG A 298 9.824 -1.075 -7.517 1.00 49.42 N +ATOM 4557 H ARG A 298 10.046 1.085 -12.023 1.00 20.00 H +ATOM 4558 HA ARG A 298 8.907 -1.238 -13.219 1.00 20.00 H +ATOM 4559 HB2 ARG A 298 10.115 -1.238 -11.068 1.00 20.00 H +ATOM 4560 HB3 ARG A 298 8.766 -0.323 -10.315 1.00 20.00 H +ATOM 4561 HG2 ARG A 298 7.241 -2.216 -10.903 1.00 20.00 H +ATOM 4562 HG3 ARG A 298 8.676 -3.132 -11.475 1.00 20.00 H +ATOM 4563 HD2 ARG A 298 7.988 -2.261 -8.654 1.00 20.00 H +ATOM 4564 HD3 ARG A 298 8.191 -3.925 -9.300 1.00 20.00 H +ATOM 4565 HE ARG A 298 10.561 -3.530 -9.438 1.00 20.00 H +ATOM 4566 HH11 ARG A 298 12.279 -1.445 -7.284 1.00 20.00 H +ATOM 4567 HH12 ARG A 298 12.389 -2.767 -8.397 1.00 20.00 H +ATOM 4568 HH21 ARG A 298 10.269 -0.448 -6.877 1.00 20.00 H +ATOM 4569 HH22 ARG A 298 8.840 -1.007 -7.680 1.00 20.00 H +ATOM 4570 N GLN A 299 6.648 0.788 -11.815 1.00 37.29 N +ATOM 4571 CA GLN A 299 5.199 1.118 -11.823 1.00 39.57 C +ATOM 4572 C GLN A 299 4.790 1.559 -13.226 1.00 43.11 C +ATOM 4573 O GLN A 299 3.689 1.161 -13.665 1.00 47.76 O +ATOM 4574 CB GLN A 299 4.840 2.215 -10.820 1.00 36.46 C +ATOM 4575 CG GLN A 299 3.343 2.499 -10.760 1.00 34.89 C +ATOM 4576 CD GLN A 299 2.905 3.110 -9.452 1.00 34.14 C +ATOM 4577 NE2 GLN A 299 3.736 2.978 -8.431 1.00 29.70 N +ATOM 4578 OE1 GLN A 299 1.835 3.704 -9.356 1.00 35.39 O +ATOM 4579 H GLN A 299 7.261 1.315 -11.226 1.00 20.00 H +ATOM 4580 HA GLN A 299 4.628 0.214 -11.565 1.00 20.00 H +ATOM 4581 HB2 GLN A 299 5.178 1.901 -9.821 1.00 20.00 H +ATOM 4582 HB3 GLN A 299 5.361 3.139 -11.110 1.00 20.00 H +ATOM 4583 HG2 GLN A 299 3.086 3.194 -11.573 1.00 20.00 H +ATOM 4584 HG3 GLN A 299 2.802 1.552 -10.902 1.00 20.00 H +ATOM 4585 HE21 GLN A 299 3.501 3.369 -7.541 1.00 20.00 H +ATOM 4586 HE22 GLN A 299 4.599 2.487 -8.549 1.00 20.00 H +ATOM 4587 N CYS A 300 5.611 2.388 -13.874 1.00 43.76 N +ATOM 4588 CA CYS A 300 5.265 3.036 -15.165 1.00 44.82 C +ATOM 4589 C CYS A 300 5.401 2.018 -16.319 1.00 46.83 C +ATOM 4590 O CYS A 300 4.849 2.312 -17.386 1.00 50.80 O +ATOM 4591 CB CYS A 300 6.086 4.306 -15.393 1.00 43.73 C +ATOM 4592 SG CYS A 300 5.476 5.760 -14.492 1.00 45.48 S +ATOM 4593 H CYS A 300 6.505 2.583 -13.470 1.00 20.00 H +ATOM 4594 HA CYS A 300 4.207 3.334 -15.119 1.00 20.00 H +ATOM 4595 HB2 CYS A 300 7.120 4.110 -15.072 1.00 20.00 H +ATOM 4596 HB3 CYS A 300 6.073 4.536 -16.469 1.00 20.00 H +ATOM 4597 HG CYS A 300 6.457 6.600 -14.639 1.00 20.00 H +ATOM 4598 N SER A 301 6.064 0.863 -16.124 1.00 49.06 N +ATOM 4599 CA SER A 301 6.267 -0.194 -17.160 1.00 52.74 C +ATOM 4600 C SER A 301 5.480 -1.475 -16.828 1.00 61.57 C +ATOM 4601 O SER A 301 5.237 -2.257 -17.774 1.00 65.96 O +ATOM 4602 CB SER A 301 7.735 -0.509 -17.373 1.00 53.39 C +ATOM 4603 OG SER A 301 8.128 -1.675 -16.657 1.00 50.20 O +ATOM 4604 H SER A 301 6.450 0.700 -15.216 1.00 20.00 H +ATOM 4605 HA SER A 301 5.872 0.191 -18.112 1.00 20.00 H +ATOM 4606 HB2 SER A 301 7.914 -0.671 -18.446 1.00 20.00 H +ATOM 4607 HB3 SER A 301 8.337 0.343 -17.026 1.00 20.00 H +ATOM 4608 HG SER A 301 8.106 -2.426 -17.238 1.00 20.00 H +ATOM 4609 N GLY A 302 5.151 -1.716 -15.549 1.00 64.54 N +ATOM 4610 CA GLY A 302 4.201 -2.758 -15.099 1.00 63.88 C +ATOM 4611 C GLY A 302 4.874 -4.077 -14.746 1.00 63.30 C +ATOM 4612 O GLY A 302 4.215 -5.126 -14.898 1.00 58.01 O +ATOM 4613 H GLY A 302 5.581 -1.148 -14.847 1.00 20.00 H +ATOM 4614 HA2 GLY A 302 3.672 -2.387 -14.209 1.00 20.00 H +ATOM 4615 HA3 GLY A 302 3.476 -2.941 -15.906 1.00 20.00 H +ATOM 4616 N VAL A 303 6.122 -4.036 -14.267 1.00 62.85 N +ATOM 4617 CA VAL A 303 6.914 -5.246 -13.882 1.00 66.11 C +ATOM 4618 C VAL A 303 6.121 -6.040 -12.833 1.00 65.23 C +ATOM 4619 O VAL A 303 5.560 -5.401 -11.918 1.00 65.03 O +ATOM 4620 CB VAL A 303 8.313 -4.875 -13.348 1.00 68.11 C +ATOM 4621 CG1 VAL A 303 9.041 -6.075 -12.753 1.00 69.75 C +ATOM 4622 CG2 VAL A 303 9.174 -4.204 -14.409 1.00 69.32 C +ATOM 4623 H VAL A 303 6.553 -3.140 -14.159 1.00 20.00 H +ATOM 4624 HA VAL A 303 7.043 -5.882 -14.770 1.00 20.00 H +ATOM 4625 HB VAL A 303 8.166 -4.147 -12.537 1.00 20.00 H +ATOM 4626 HG11 VAL A 303 10.030 -5.760 -12.388 1.00 20.00 H +ATOM 4627 HG12 VAL A 303 8.454 -6.482 -11.917 1.00 20.00 H +ATOM 4628 HG13 VAL A 303 9.165 -6.848 -13.525 1.00 20.00 H +ATOM 4629 HG21 VAL A 303 10.158 -3.959 -13.983 1.00 20.00 H +ATOM 4630 HG22 VAL A 303 9.304 -4.887 -15.262 1.00 20.00 H +ATOM 4631 HG23 VAL A 303 8.682 -3.281 -14.750 1.00 20.00 H +ATOM 4632 N THR A 304 6.110 -7.374 -12.958 1.00 61.31 N +ATOM 4633 CA THR A 304 5.447 -8.344 -12.040 1.00 57.96 C +ATOM 4634 C THR A 304 6.508 -9.253 -11.403 1.00 56.39 C +ATOM 4635 O THR A 304 6.184 -10.110 -10.577 1.00 57.56 O +ATOM 4636 CB THR A 304 4.381 -9.159 -12.787 1.00 56.19 C +ATOM 4637 CG2 THR A 304 3.272 -8.303 -13.360 1.00 53.05 C +ATOM 4638 OG1 THR A 304 5.018 -9.883 -13.842 1.00 50.60 O +ATOM 4639 H THR A 304 6.594 -7.757 -13.745 1.00 20.00 H +ATOM 4640 HA THR A 304 4.948 -7.784 -11.235 1.00 20.00 H +ATOM 4641 HB THR A 304 3.935 -9.869 -12.075 1.00 20.00 H +ATOM 4642 HG1 THR A 304 4.853 -10.812 -13.733 1.00 20.00 H +ATOM 4643 HG21 THR A 304 2.545 -8.944 -13.880 1.00 20.00 H +ATOM 4644 HG22 THR A 304 2.768 -7.763 -12.545 1.00 20.00 H +ATOM 4645 HG23 THR A 304 3.697 -7.580 -14.071 1.00 20.00 H +TER +END diff --git a/rlmm/resources/mpro874ligand.mol2 b/rlmm/resources/mpro874ligand.mol2 new file mode 100644 index 0000000..91bc40e --- /dev/null +++ b/rlmm/resources/mpro874ligand.mol2 @@ -0,0 +1,63 @@ +# created with PyMOL 2.3.2 +@MOLECULE +LIG(A-1101) +26 27 1 +SMALL +USER_CHARGES +@ATOM +1 C 9.672 1.800 22.179 C.2 1 UNK0 0.000 +2 C 9.294 1.139 23.547 C.3 1 UNK0 0.000 +3 C 7.970 1.051 23.708 C.3 1 UNK0 0.000 +4 C 7.569 -0.455 23.293 C.3 1 UNK0 0.000 +5 C 8.932 -1.154 22.945 C.3 1 UNK0 0.000 +6 C 9.862 -0.426 23.620 C.3 1 UNK0 0.000 +7 C 11.284 -0.517 23.013 C.2 1 UNK0 0.000 +8 C 12.297 0.400 23.386 C.2 1 UNK0 0.000 +9 C 13.547 0.185 22.754 C.2 1 UNK0 0.000 +10 C 11.651 -1.512 22.085 C.2 1 UNK0 0.000 +11 N 10.468 3.035 22.181 N.pl3 1 UNK0 0.000 +12 O 9.329 1.303 21.126 O.2 1 UNK0 0.000 +13 S 13.339 -1.206 21.711 S.3 1 UNK0 0.000 +14 H 9.774 1.705 24.359 H 1 UNK0 0.000 +15 H 7.699 1.243 24.757 H 1 UNK0 0.000 +16 H 7.457 1.776 23.058 H 1 UNK0 0.000 +17 H 7.073 -0.968 24.130 H 1 UNK0 0.000 +18 H 6.902 -0.451 22.419 H 1 UNK0 0.000 +19 H 8.932 -2.200 23.286 H 1 UNK0 0.000 +20 H 9.122 -1.121 21.862 H 1 UNK0 0.000 +21 H 9.909 -0.712 24.681 H 1 UNK0 0.000 +22 H 12.130 1.198 24.094 H 1 UNK0 0.000 +23 H 14.449 0.764 22.889 H 1 UNK0 0.000 +24 H 11.026 -2.298 21.687 H 1 UNK0 0.000 +25 H 10.726 3.465 21.316 H 1 UNK0 0.000 +26 H 10.751 3.446 23.048 H 1 UNK0 0.000 +@BOND +1 1 2 1 +2 1 11 1 +3 1 12 2 +4 2 3 1 +5 2 6 1 +6 2 14 1 +7 3 4 1 +8 3 15 1 +9 3 16 1 +10 4 5 1 +11 4 17 1 +12 4 18 1 +13 5 6 1 +14 5 19 1 +15 5 20 1 +16 6 7 1 +17 6 21 1 +18 7 8 1 +19 7 10 2 +20 8 9 2 +21 8 22 1 +22 9 13 1 +23 9 23 1 +24 10 13 1 +25 10 24 1 +26 11 25 1 +27 11 26 1 +@SUBSTRUCTURE +1 UNK0 1 GROUP 1 **** UNK diff --git a/rlmm/tests/test_config.yaml b/rlmm/tests/test_config.yaml index 65db467..301916b 100644 --- a/rlmm/tests/test_config.yaml +++ b/rlmm/tests/test_config.yaml @@ -1,12 +1,12 @@ systemloader: - module : PDBLigandSystemBuilder - - pdb_file_name : 'rlmm/resources/adrp_apo.pdb' - - ligand_file_name : 'rlmm/resources/lig.mol2' - - ligand_smiles : 'CN(c1c(nc(nc1N)c2c3cccnc3n(n2)Cc4ccccc4F)N)C(=O)OC' + - pdb_file_name : 'rlmm/resources/mpro874.pdb' + - ligand_file_name : 'rlmm/resources/mpro874ligand.mol2' + - ligand_smiles : 'C(=O)([C@H]1CCC[C@H]1C1=CSC=C1)N' actions: - - module : EuclidanActionSpace + - module : LigandTransformSpace - ligand_only : True - minimize : False @@ -25,10 +25,15 @@ openmmWrapper: }, 'integrator': mm.LangevinIntegrator, 'integrator_params': { - 'temperature': 300 * unit.kelvin, + 'temperature': 310 * unit.kelvin, 'frictionCoeff': 1.0 / unit.picoseconds, - 'stepSize': 2.0 * unit.femtoseconds + 'stepSize': 1.0 * unit.femtoseconds }, 'integrator_setConstraintTolerance': 0.00001, - 'platform': mm.Platform.getPlatformByName('CPU') + 'platform_config' : + { + 'UseCpuPme' : 'true', + 'Precision' : mixed + }, + 'platform': mm.Platform.getPlatformByName('OpenCL') } diff --git a/rlmm/tests/test_env.py b/rlmm/tests/test_env.py index 5ceb993..b6a1efa 100644 --- a/rlmm/tests/test_env.py +++ b/rlmm/tests/test_env.py @@ -2,24 +2,92 @@ Unit and regression test for the rlmm package. """ -import rlmm.environment.openmmEnv +# import rlmm.environment.openmmEnv # Import package, test suite, and other packages as needed -import rlmm.environment.openmmWrapper -import rlmm.environment.systemloader +# import rlmm.environment.openmmWrapper +# import rlmm.environment.systemloader from rlmm.environment.openmmEnv import OpenMMEnv from rlmm.utils.config import Config +from tqdm import tqdm +from rdkit import Chem +from rdkit.Chem import rdMolAlign, rdmolops, AllChem +import random +from rlmm.environment import molecules +import numpy as np +from rdkit import Chem +from rdkit.Chem import AllChem +from rdkit.Chem import rdFMCS def test_PDBLoader_get_mobile(): config = Config.load_yaml('rlmm/tests/test_config.yaml') env = OpenMMEnv(OpenMMEnv.Config(config.configs)) assert(644 == env.systemloader.get_mobile()) +def getMCS(m1, m2): + mcs = rdFMCS.FindMCS([m1, m2], ringMatchesRingOnly=True) + core = Chem.MolFromSmarts(mcs.smartsString) + match = m2.GetSubstructMatches(core)[0] + core_m = Chem.EditableMol(m2) + for idx in range(m2.GetNumAtoms() - 1, -1, -1): + if idx not in match: + core_m.RemoveAtom(idx) + core_m = core_m.GetMol() + try: + Chem.SanitizeMol(core_m) + except ValueError: + pass + + return core, core_m + +def get_3d(mol, ref): + Chem.SanitizeMol(mol) + mol = Chem.AddHs(mol) + try: + AllChem.ConstrainedEmbed(mol, ref) + s=True + except ValueError: + AllChem.EmbedMolecule(mol, useRandomCoords=True) + s=False + + if mol.GetNumConformers() <= 0: + mol=None + s=False + + return mol,s + +def test_new(m_new, mol_aligner): + _, coreM = getMCS(m_new, mol_aligner) + m_new, s = get_3d(m_new, coreM) + try: + assert (m_new is not None) + if not s: + match1 = m_new.GetSubstructMatch(coreM) + match2 = mol_aligner.GetSubstructMatch(coreM) + rdMolAlign.AlignMol(m_new, mol_aligner, atomMap=list(zip(match1, match2))) + except RuntimeError: + # print("step {} Error on fallback alignment") + return None + except AssertionError: + # print("step {} error on total confgen") + return None + return m_new + +def run_check(data): + res, mol_aligner = data + m_new = Chem.MolFromSmiles(res) + m_new = test_new(m_new, mol_aligner) + return m_new, res + def test_load_test_system(): config = Config.load_yaml('rlmm/tests/test_config.yaml') env = OpenMMEnv(OpenMMEnv.Config(config.configs)) - env.step([0.05, 0.05, 0.05]) - assert (env.openmm_simulation.get_pdb(file_name='rlmm/tests/test_out.pdb')) + + for i in range(15): + env.step([0.05, 0.05, 0.05]) + env.openmm_simulation.get_pdb(file_name='rlmm/tests/test_out1.pdb') + + if __name__ == '__main__': From c3e3bf8570baaf14fb34db62fa043a9a0c3483bf Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 7 May 2020 21:33:45 -0500 Subject: [PATCH 004/271] don't worry yet.... but this is a mess --- rlmm/environment/actions.py | 20 +++-------- rlmm/environment/openmmEnv.py | 66 ++++++++++++++++++++++++++++++----- 2 files changed, 63 insertions(+), 23 deletions(-) diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index c8fe535..bf034d7 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -5,6 +5,7 @@ from rdkit.Chem import AllChem from rdkit.Chem import rdFMCS from rdkit.Chem import rdMolAlign +from openeye import oechem, oeshape, oeomega, oemolprop from rlmm.environment import molecules from rlmm.utils.config import Config @@ -69,8 +70,6 @@ def run_check(data): return m_new, res def get_and_align(new_smile, reference_mol): - from openeye import oechem, oeshape, oeomega - import numpy as np fitfs = oechem.oemolistream() fitfs.SetFormat(oechem.OEFormat_SMI) fitfs.openstring(new_smile) @@ -78,23 +77,16 @@ def get_and_align(new_smile, reference_mol): refmol = oechem.OEMol(reference_mol) print("Ref. Title:", refmol.GetTitle(), "Num Confs:", refmol.NumConfs()) - omegaOpts = oeomega.OEOmegaOptions(oeomega.OEOmegaSampling_ROCS) omegaOpts.SetStrictAtomTypes(False) -# omegaOpts.SetStrictFrags(False) -# omegaOpts.SetStrictAtomTypes(False) -# omegaOpts.SetFromCT(True) -# omegaOpts.SetMaxConfs(400) omega = oeomega.OEOmega(omegaOpts) - options = oeshape.OEROCSOptions() overlayoptions = oeshape.OEOverlayOptions() overlayoptions.SetOverlapFunc(oeshape.OEOverlapFunc(oeshape.OEAnalyticShapeFunc(), oeshape.OEAnalyticColorFunc())) options.SetOverlayOptions(overlayoptions) options.SetNumBestHits(10) -# options.ClearCutoffs() options.SetConfsPerHit(1) options.SetMaxHits(10000) rocs = oeshape.OEROCS(options) @@ -124,7 +116,6 @@ def get_and_align(new_smile, reference_mol): def filter_smiles(smis): - from openeye import oechem, oemolprop ims = oechem.oemolistream() ims.SetFormat(oechem.OEFormat_SMI) smiles = "\n".join(list(smis)) @@ -161,7 +152,6 @@ def __init__(self, config): self.config = config def setup(self, ligand): - from openeye import oechem self.start_smiles = Chem.MolFromMol2File(ligand) print("START CHARGE", Chem.GetFormalCharge(self.start_smiles)) Chem.SanitizeMol(self.start_smiles) @@ -174,7 +164,7 @@ def setup(self, ligand): ifs.close() self.mol = molecules.Molecule({'C', 'O', "N", 'F', 'S'}, self.start_smiles, allow_removal=False, allow_no_modification=False, - allow_bonds_between_rings=True, + allow_bonds_between_rings=False, allowed_ring_sizes=[5,6],max_steps = 100) print("NEWSMILE", self.start_smiles) self.mol.initialize() @@ -185,22 +175,22 @@ def get_new_action_set(self): return actions, gsmis def apply_action(self, mol, action): - from openeye import oechem res = self.mol.step(action) print("NEWSMILE", action) self.mol_aligner = oechem.OEMol(mol) + def update_mol_aligneer(self, oemol): + self.mol_aligner = oechem.OEMol(oemol) + def get_aligned_action(self, actions, gsmis): - from openeye import oechem gs = gsmis action = actions new_mol = get_and_align(gs, self.mol_aligner) - return new_mol, oechem.OEMol(new_mol), gs, action def get_gym_space(self): diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index 1db4945..c75e825 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -3,9 +3,11 @@ import gym import numpy as np from gym import spaces - from rlmm.utils.config import Config +from rdkit import Chem +from rdkit.Chem import AllChem +from openeye import oedocking, oechem class OpenMMEnv(gym.Env): """Custom Environment that follows gym interface""" @@ -56,23 +58,69 @@ def get_obs(self): out = self.obs_processor(coords) return out + def getscores(self,actions, gsmis, prot, num_returns = 10, return_docked_pose=False): + if num_returns <= 0: + num_returns = len(actions)-1 + idxs = list(np.random.choice(len(actions), min(num_returns,len(actions) - 1), replace=False).flatten()) + + protein = oechem.OEMol(prot) + receptor = oechem.OEGraphMol() + pos = np.mean(np.array(self.openmm_simulation.get_coordinates()[-20:], dtype=np.float32), axis=0) * 10 + print(pos) + oedocking.OEMakeReceptor(receptor, protein, float(pos[0]), float(pos[1]), float(pos[2]), True) + dockobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) + dockobj.Initialize(receptor) + + scores = [] + data = [] + for idx in idxs: + try: + new_mol, new_mol2, gs, action = self.action.get_aligned_action(actions[idx], gsmis[idx]) + dockedpose = oechem.OEMol() + dockobj.DockMultiConformerMolecule(dockedpose, new_mol) + ds = dockedpose.GetEnergy() + ps = dockobj.ScoreLigand(new_mol) + print("SCORE",ds ,ps ) + if return_docked_pose: + new_mol = oechem.OEMol(dockedpose) + new_mol2 = oechem.OEMol(dockedpose) + data.append((new_mol, new_mol2, gs, action)) + scores.append(ds) + except: + continue + order = np.argsort(scores) + data = [data[i] for i in order] + return data + def step(self, action, sim_steps=10): """ :param action: :return: """ - - from rdkit import Chem - from rdkit.Chem import AllChem + self.openmm_simulation.get_pdb("test.pdb") + pdb = oechem.OEMol() + prot = oechem.OEMol() + lig = oechem.OEMol() + wat = oechem.OEGraphMol() + other = oechem.OEGraphMol() + ifs = oechem.oemolistream("test.pdb") + oechem.OEReadMolecule(ifs, pdb) + ifs.close() + if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): + print("crap") + exit() + + self.action.update_mol_aligneer(lig) actions, gsmis = self.action.get_new_action_set() - idxs = list(np.random.choice(len(actions), 10).flatten()) - idx = idxs.pop(0) + data = self.getscores(actions, gsmis, prot, return_docked_pose=False, num_returns=-1) not_worked=True + idxs = list(range(len(data))) + idx = idxs.pop(0) + counter = 0 while not_worked: try: - new_mol, new_mol2, gs, action = self.action.get_aligned_action(actions[idx], gsmis[idx]) - self.openmm_simulation.get_pdb("test.pdb") + new_mol, new_mol2, gs, action = data[idx] self.systemloader.reload_system(gs, new_mol, "test.pdb") self.openmm_simulation = self.config.openmmWrapper.get_obj(self.systemloader, ln=self.systemloader) not_worked=False @@ -82,6 +130,8 @@ def step(self, action, sim_steps=10): print("mega fail") exit() idx = idxs.pop(0) + + self.action.apply_action(new_mol2, action) self.openmm_simulation.get_pdb("rlmmtest/out_{}.pdb".format(self.out_number)) From eb4ee246823a9fe9938d55d2c6c9f2dc70efc701 Mon Sep 17 00:00:00 2001 From: Ausitn Date: Tue, 12 May 2020 02:38:07 -0500 Subject: [PATCH 005/271] update --- rlmm/environment/actions.py | 49 +++--- rlmm/environment/openmmEnv.py | 272 +++++++++++++++------------- rlmm/environment/openmmWrapper.py | 201 +++++++++++++++++++-- rlmm/environment/systemloader.py | 283 ++++++++++++++++++++---------- rlmm/rl/Expert.py | 253 ++++++++++++++++++++++++++ rlmm/tests/test_config.yaml | 31 ++-- rlmm/tests/test_env.py | 98 +++-------- 7 files changed, 855 insertions(+), 332 deletions(-) create mode 100644 rlmm/rl/Expert.py diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index bf034d7..3254fa1 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -1,11 +1,10 @@ -import random - +import numpy as np from gym import spaces +from openeye import oechem, oeshape, oeomega, oemolprop from rdkit import Chem from rdkit.Chem import AllChem from rdkit.Chem import rdFMCS from rdkit.Chem import rdMolAlign -from openeye import oechem, oeshape, oeomega, oemolprop from rlmm.environment import molecules from rlmm.utils.config import Config @@ -69,17 +68,19 @@ def run_check(data): m_new = test_new(m_new, mol_aligner) return m_new, res + def get_and_align(new_smile, reference_mol): fitfs = oechem.oemolistream() fitfs.SetFormat(oechem.OEFormat_SMI) fitfs.openstring(new_smile) refmol = oechem.OEMol(reference_mol) - print("Ref. Title:", refmol.GetTitle(), "Num Confs:", refmol.NumConfs()) - omegaOpts = oeomega.OEOmegaOptions(oeomega.OEOmegaSampling_ROCS) + omegaOpts = oeomega.OEOmegaOptions(oeomega.OEOmegaSampling_Pose) omegaOpts.SetStrictAtomTypes(False) - + omegaOpts.SetSampleHydrogens(True) + omegaOpts.SetMaxSearchTime(20) + omegaOpts.SetFixDeleteH(True) omega = oeomega.OEOmega(omegaOpts) options = oeshape.OEROCSOptions() @@ -88,11 +89,11 @@ def get_and_align(new_smile, reference_mol): options.SetOverlayOptions(overlayoptions) options.SetNumBestHits(10) options.SetConfsPerHit(1) - options.SetMaxHits(10000) + options.SetMaxHits(1000) rocs = oeshape.OEROCS(options) for fitmol in fitfs.GetOEMols(): - for enantiomer in oeomega.OEFlipper(fitmol.GetActive(), 3, False): + for enantiomer in oeomega.OEFlipper(fitmol.GetActive(), 3, True): enantiomer = oechem.OEMol(enantiomer) ret_code = omega.Build(enantiomer) if ret_code != oeomega.OEOmegaReturnCode_Success: @@ -103,7 +104,6 @@ def get_and_align(new_smile, reference_mol): for res in rocs.Overlay(refmol): outmol = oechem.OEMol(res.GetOverlayConf()) good_mol = oechem.OEMol(outmol) - # good_mol = mols[np.argmax(scores)] oechem.OEAddExplicitHydrogens(good_mol) oechem.OEClearSDData(good_mol) oeshape.OEDeleteCompressedColorAtoms(good_mol) @@ -127,23 +127,26 @@ def filter_smiles(smis): filt = oemolprop.OEFilter(oemolprop.OEFilterType_BlockBuster) - goods =[] - for i,mol in enumerate(ims.GetOEGraphMols()): + goods = [] + for i, mol in enumerate(ims.GetOEGraphMols()): if filt(mol): oechem.OEWriteMolecule(oms, mol) goods.append(i) - actions = str(oms.GetString().decode("utf-8") ) + actions = str(oms.GetString().decode("utf-8")) actions = actions.split("\n") oms.close() ims.close() return [smis[i] for i in goods], actions + class LigandTransformSpace: class Config(Config): def __init__(self, configs): - self.ligand_only = configs['ligand_only'] - self.minimize = configs['minimize'] + self.allow_removal = configs['allow_removal'] + self.allowed_ring_sizes = configs['allowed_ring_sizes'] + self.allow_no_modification = configs['allow_no_modification'] + self.allow_bonds_between_rings = configs['allow_bonds_between_rings'] def get_obj(self): return LigandTransformSpace(self) @@ -153,7 +156,8 @@ def __init__(self, config): def setup(self, ligand): self.start_smiles = Chem.MolFromMol2File(ligand) - print("START CHARGE", Chem.GetFormalCharge(self.start_smiles)) + if np.abs(Chem.GetFormalCharge(self.start_smiles) - int(Chem.GetFormalCharge(self.start_smiles))) != 0: + print("NONINTEGRAL START CHARGE", Chem.GetFormalCharge(self.start_smiles)) Chem.SanitizeMol(self.start_smiles) Chem.AssignStereochemistry(self.start_smiles, cleanIt=True, force=True) @@ -162,11 +166,11 @@ def setup(self, ligand): oechem.OEReadMolecule(ifs, mol) self.mol_aligner = mol ifs.close() - self.mol = molecules.Molecule({'C', 'O', "N", 'F', 'S'}, self.start_smiles, allow_removal=False, - allow_no_modification=False, - allow_bonds_between_rings=False, - allowed_ring_sizes=[5,6],max_steps = 100) - print("NEWSMILE", self.start_smiles) + self.mol = molecules.Molecule({'C', 'O', "N", 'F', 'S', 'H', 'Br', 'Cl'}, self.start_smiles, + allow_removal=self.config.allow_removal, + allow_no_modification=self.config.allow_no_modification, + allow_bonds_between_rings=self.config.allow_no_modification, + allowed_ring_sizes=self.config.allowed_ring_sizes, max_steps=100) self.mol.initialize() def get_new_action_set(self): @@ -175,22 +179,17 @@ def get_new_action_set(self): return actions, gsmis def apply_action(self, mol, action): - res = self.mol.step(action) - print("NEWSMILE", action) - self.mol_aligner = oechem.OEMol(mol) def update_mol_aligneer(self, oemol): self.mol_aligner = oechem.OEMol(oemol) def get_aligned_action(self, actions, gsmis): - gs = gsmis action = actions new_mol = get_and_align(gs, self.mol_aligner) - return new_mol, oechem.OEMol(new_mol), gs, action def get_gym_space(self): diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index c75e825..81a5cdf 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -3,11 +3,33 @@ import gym import numpy as np from gym import spaces +from pymbar import timeseries +from simtk import unit +from simtk.openmm import app +import sys from rlmm.utils.config import Config -from rdkit import Chem -from rdkit.Chem import AllChem -from openeye import oedocking, oechem + +def make_message_writer(verbose, class_name): + class MessageWriter(object): + def __init__(self, method_name): + self.class_name = class_name + self.verbose = verbose + self.method_name = method_name + + def log(self, *args, **kwargs): + if self.verbose: + print("[{}:{}]".format(self.class_name, self.method_name), *args, **kwargs) + + def __enter__(self): + self.log("Entering") + return self + + def __exit__(self, *args, **kwargs): + self.log("Exiting") + + return MessageWriter + class OpenMMEnv(gym.Env): """Custom Environment that follows gym interface""" @@ -17,151 +39,161 @@ class Config(Config): def __init__(self, configs): self.__dict__.update(configs) - def __init__(self, config_: Config): - """ - - :param systemloader: - """ - gym.Env.__init__(self) - self.config = config_ - - self.systemloader = self.config.systemloader.get_obj() - - self.obs_processor = self.config.obsmethods.get_obj() - - self.action = self.config.actions.get_obj() - self.action_space = self.action.get_gym_space() - self.observation_space = self.setup_observation_space() - self.out_number = 0 - self.reset() + def __init__(self, config_: Config, sim_steps, samples_per_step=60, movie_frames=60, verbose=True): + self.logger = make_message_writer(verbose, self.__class__.__name__) + with self.logger("__init__"): + gym.Env.__init__(self) + self.config = config_ + self.sim_steps = sim_steps + self.movie_sample = int(samples_per_step / movie_frames) + self.systemloader = self.config.systemloader.get_obj() + self.samples_per_step = samples_per_step + self.obs_processor = self.config.obsmethods.get_obj() + self.action = self.config.actions.get_obj() + self.action_space = self.action.get_gym_space() + self.observation_space = self.setup_observation_space() + self.out_number = 0 + self.verbose = verbose + + self.data = {'mmgbsa': [], + 'docking_scores': [0], + 'pose_scores': [0], + 'actions': [self.systemloader.config.ligand_smiles] + } + self.reset() def setup_action_space(self): - """ - - :return: - """ + with self.logger("setup_action_space") as logger: + pass return spaces.Discrete(2) def setup_observation_space(self): - """ - - :return: - """ + with self.logger("setup_observation_space") as logger: + pass return spaces.Box(low=0, high=255, shape=(16, 16, 3), dtype=np.uint8) def get_obs(self): - """ - - :return: - """ - coords = self.openmm_simulation.get_coordinates() - out = self.obs_processor(coords) + with self.logger("setup_observation_space") as logger: + coords = self.openmm_simulation.get_coordinates() + out = self.obs_processor(coords) return out - def getscores(self,actions, gsmis, prot, num_returns = 10, return_docked_pose=False): - if num_returns <= 0: - num_returns = len(actions)-1 - idxs = list(np.random.choice(len(actions), min(num_returns,len(actions) - 1), replace=False).flatten()) - - protein = oechem.OEMol(prot) - receptor = oechem.OEGraphMol() - pos = np.mean(np.array(self.openmm_simulation.get_coordinates()[-20:], dtype=np.float32), axis=0) * 10 - print(pos) - oedocking.OEMakeReceptor(receptor, protein, float(pos[0]), float(pos[1]), float(pos[2]), True) - dockobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) - dockobj.Initialize(receptor) - - scores = [] - data = [] - for idx in idxs: - try: - new_mol, new_mol2, gs, action = self.action.get_aligned_action(actions[idx], gsmis[idx]) - dockedpose = oechem.OEMol() - dockobj.DockMultiConformerMolecule(dockedpose, new_mol) - ds = dockedpose.GetEnergy() - ps = dockobj.ScoreLigand(new_mol) - print("SCORE",ds ,ps ) - if return_docked_pose: - new_mol = oechem.OEMol(dockedpose) - new_mol2 = oechem.OEMol(dockedpose) - data.append((new_mol, new_mol2, gs, action)) - scores.append(ds) - except: - continue - order = np.argsort(scores) - data = [data[i] for i in order] - return data + def subsample(self, enthalpies): + """ + Subsamples the enthalpies using John Chodera's code. + This is probably better than the simple cutoff we normally use. + No output -- it modifies the lists directly + """ + for phase in enthalpies: + # Use automatic equilibration detection and pymbar.timeseries to subsample + [t0, g, Neff_max] = timeseries.detectEquilibration(enthalpies[phase]) + enthalpies[phase] = enthalpies[phase][t0:] + indices = timeseries.subsampleCorrelatedData(enthalpies[phase], g=g) + enthalpies[phase] = enthalpies[phase][indices] + + def mmgbsa(self, enthalpies): + """ + Returns DeltaG, errDeltaG : float + Estimated free energy of binding + """ + self.subsample(enthalpies) + + DeltaH = dict() + varDeltaH = dict() + errDeltaH = dict() + # TODO: it calculates standard error rather than variance + for phase in enthalpies: + DeltaH[phase] = enthalpies[phase].mean() + varDeltaH[phase] = enthalpies[phase].std() ** 2 + errDeltaH[phase] = varDeltaH[phase] / len(enthalpies[phase]) + + # TODO: Shouldn't have to use names? + try: + DeltaH['diff'] = 2 * DeltaH['complex'] + except: + DeltaH['diff'] = 2 * DeltaH['com'] + varDeltaH['diff'] = 0 + errDeltaH['diff'] = 0 + for phase in enthalpies: + DeltaH['diff'] -= DeltaH[phase] + varDeltaH['diff'] += varDeltaH[phase] + errDeltaH['diff'] += errDeltaH[phase] + + errDeltaH['diff'] = np.sqrt(errDeltaH['diff']) + return DeltaH['diff'], errDeltaH['diff'] def step(self, action, sim_steps=10): - """ + from tqdm import tqdm + self.data['actions'].append(action) - :param action: - :return: - """ - self.openmm_simulation.get_pdb("test.pdb") - pdb = oechem.OEMol() - prot = oechem.OEMol() - lig = oechem.OEMol() - wat = oechem.OEGraphMol() - other = oechem.OEGraphMol() - ifs = oechem.oemolistream("test.pdb") - oechem.OEReadMolecule(ifs, pdb) - ifs.close() - if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): - print("crap") - exit() - - self.action.update_mol_aligneer(lig) - actions, gsmis = self.action.get_new_action_set() - data = self.getscores(actions, gsmis, prot, return_docked_pose=False, num_returns=-1) - not_worked=True - idxs = list(range(len(data))) - idx = idxs.pop(0) - counter = 0 - while not_worked: - try: - new_mol, new_mol2, gs, action = data[idx] - self.systemloader.reload_system(gs, new_mol, "test.pdb") - self.openmm_simulation = self.config.openmmWrapper.get_obj(self.systemloader, ln=self.systemloader) - not_worked=False - except Exception as e: - print(e) - if len(idxs) == 0: - print("mega fail") - exit() - idx = idxs.pop(0) - - - self.action.apply_action(new_mol2, action) - - self.openmm_simulation.get_pdb("rlmmtest/out_{}.pdb".format(self.out_number)) - self.out_number += 1 - for i in range(60): - self.openmm_simulation.run(416) #4166 + with self.logger("step") as logger: self.openmm_simulation.get_pdb("rlmmtest/out_{}.pdb".format(self.out_number)) self.out_number += 1 - obs = self.get_obs() + enthalpies = {'apo': np.zeros((self.samples_per_step)), + 'com': np.zeros((self.samples_per_step)), + 'lig': np.zeros((self.samples_per_step))} + for i in tqdm(range(self.samples_per_step), desc="running {} steps per sample".format(self.sim_steps)): + enthalpies['apo'][i] = self.openmm_simulation.simulation.context.getState(getEnergy=True, groups={0, + 2}).getPotentialEnergy().value_in_unit( + unit.kilojoule / unit.mole) + enthalpies['com'][i] = self.openmm_simulation.simulation.context.getState(getEnergy=True, groups={0, + 1}).getPotentialEnergy().value_in_unit( + unit.kilojoule / unit.mole) + enthalpies['lig'][i] = self.openmm_simulation.simulation.context.getState(getEnergy=True, groups={3}).getPotentialEnergy().value_in_unit( + unit.kilojoule / unit.mole) + + self.openmm_simulation.run(self.sim_steps) + if i % self.movie_sample == 0: + self.openmm_simulation.get_pdb("rlmmtest/out_{}.pdb".format(self.out_number)) + self.out_number += 1 + mmgbsa, err = self.mmgbsa(enthalpies) + self.data['mmgbsa'].append((mmgbsa, err)) + + logger.log('dgbind', mmgbsa, err) + obs = self.get_obs() return obs, \ random.random(), \ random.random(), \ - {} + {'energies': enthalpies} def reset(self): """ :return: """ - self.action.setup(self.config.systemloader.ligand_file_name) - self.openmm_simulation = self.config.openmmWrapper.get_obj(self.systemloader) - self.openmm_simulation.get_pdb("rlmmtest/out_{}.pdb".format(self.out_number)) - self.out_number += 1 - for i in range(90): - self.openmm_simulation.run(277) #2777 + from tqdm import tqdm + + with self.logger("reset") as logger: + self.action.setup(self.config.systemloader.ligand_file_name) + self.openmm_simulation = self.config.openmmWrapper.get_obj(self.systemloader) self.openmm_simulation.get_pdb("rlmmtest/out_{}.pdb".format(self.out_number)) - self.out_number += 1 + self.out_number += 1 + enthalpies = {'apo': np.zeros((self.samples_per_step)), + 'com': np.zeros((self.samples_per_step)), + 'lig': np.zeros((self.samples_per_step))} + pbar = tqdm(range(self.samples_per_step), desc="running {} steps per sample".format(self.sim_steps * 2)) + for i in pbar: + rmsd = np.mean(np.abs(self.openmm_simulation.simulation.context.getState(getForces=True, groups={4}).getForces(asNumpy=True))) + pbar.set_postfix({"rmsd" : rmsd}) + enthalpies['apo'][i] = self.openmm_simulation.simulation.context.getState(getEnergy=True, groups={0, + 2}).getPotentialEnergy().value_in_unit( + unit.kilojoule / unit.mole) + enthalpies['com'][i] = self.openmm_simulation.simulation.context.getState(getEnergy=True, groups={0, + 1}).getPotentialEnergy().value_in_unit( + unit.kilojoule / unit.mole) + enthalpies['lig'][i] = self.openmm_simulation.simulation.context.getState(getEnergy=True, groups={3}).getPotentialEnergy().value_in_unit( + unit.kilojoule / unit.mole) + self.openmm_simulation.run(self.sim_steps * 2) # 2777 + if i % self.movie_sample == 0: + self.openmm_simulation.get_pdb("rlmmtest/out_{}.pdb".format(self.out_number)) + self.out_number += 1 + pbar.close() + mmgbsa, err = self.mmgbsa(enthalpies) + self.data['mmgbsa'].append((mmgbsa, err)) + logger.log('dgbind', mmgbsa, err) return self.get_obs() def render(self, mode='human', close=False): diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index b500e6e..9e1e201 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -1,7 +1,9 @@ +import copy from io import StringIO import numpy as np import simtk.openmm as mm +from openmmtools import integrators from simtk import unit from simtk.openmm import app @@ -17,7 +19,6 @@ def __init__(self, config_dict): else: exec('config_dict[k] = ' + str(v)) self.__dict__.update(config_dict) - print(config_dict) class OpenMMSimulationWrapper: @@ -28,11 +29,168 @@ def __init__(self, args): if args is not None: self.__dict__.update(args) - def get_obj(self, system_loader, ln=None): + def get_obj(self, system_loader, *args, **kwargs): self.systemloader = system_loader - return OpenMMSimulationWrapper(self, ln) + return OpenMMSimulationWrapper(self, *args, **kwargs) - def __init__(self, config_: Config, ln=None): + def rearrange_forces_implicit(self, system): + protein_index = set(self.config.systemloader.get_selection_protein()) + ligand_index = set(self.config.systemloader.get_selection_ligand()) + assert (len(protein_index.union(ligand_index)) == system.getNumParticles()) + nb_id = None + fb_id = None + for force_idnum, force in enumerate(system.getForces()): + if force.__class__.__name__ in ['CMMotionRemover']: # valence + force.setForceGroup(0) + elif force.__class__.__name__ in ['NonbondedForce']: + force.setForceGroup(1) + nb_id = force_idnum + elif force.__class__.__name__ in ['CustomGBForce']: + force.setForceGroup(1) + fb_id = force_idnum + + system.addForce(copy.deepcopy(system.getForce(nb_id))) + new_id = len(system.getForces()) - 1 + for ligand_atom in ligand_index: + system.getForce(new_id).setParticleParameters(ligand_atom, 0, 0, 0) + for i in range(system.getForce(new_id).getNumExceptions()): + data = system.getForce(new_id).getExceptionParameters(i) + if data[0] in ligand_index and data[1] in protein_index: + system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, 0, 0) + elif data[0] in protein_index and data[1] in ligand_index: + system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, 0, 0) + elif data[0] in ligand_index and data[1] in ligand_index: + system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, 0, 0) + system.getForce(new_id).setForceGroup(2) + + system.addForce(copy.deepcopy(system.getForce(fb_id))) + new_id = len(system.getForces()) - 1 + for ts, ligand_atom in enumerate(ligand_index): + idata = system.getForce(new_id).getParticleParameters(ligand_atom) + dl2 = list(idata) + dl2[0] = 0.0 + dl2 = tuple(dl2) + system.getForce(new_id).setParticleParameters(ligand_atom, dl2) + system.getForce(new_id).setForceGroup(2) + + system.addForce(copy.deepcopy(system.getForce(nb_id))) + new_id = len(system.getForces()) - 1 + for protein_atom in protein_index: + system.getForce(new_id).setParticleParameters(protein_atom, 0, 0, 0) + for i in range(system.getForce(new_id).getNumExceptions()): + data = system.getForce(new_id).getExceptionParameters(i) + if data[0] in ligand_index and data[1] in protein_index: + system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, 0, 0) + elif data[0] in protein_index and data[1] in ligand_index: + system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, 0, 0) + elif data[0] in protein_index and data[1] in protein_index: + system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, 0, 0) + system.getForce(new_id).setForceGroup(3) + + system.addForce(copy.deepcopy(system.getForce(fb_id))) + new_id = len(system.getForces()) - 1 + for ts, protein_atom in enumerate(protein_index): + idata = system.getForce(new_id).getParticleParameters(protein_atom) + dl2 = list(idata) + dl2[0] = 0.0 + dl2 = tuple(dl2) + system.getForce(new_id).setParticleParameters(protein_atom, dl2) + system.getForce(new_id).setForceGroup(3) + + bad_ids = [] + + harmonic_bond_force_com = mm.HarmonicBondForce() + harmonic_bond_force_apo = mm.HarmonicBondForce() + harmonic_bond_force_lig = mm.HarmonicBondForce() + + periodic_torsion_force_com = mm.PeriodicTorsionForce() + periodic_torsion_force_apo = mm.PeriodicTorsionForce() + periodic_torsion_force_lig = mm.PeriodicTorsionForce() + + harmonic_angle_force_com = mm.HarmonicAngleForce() + harmonic_angle_force_apo = mm.HarmonicAngleForce() + harmonic_angle_force_lig = mm.HarmonicAngleForce() + + protein_index = set(self.config.systemloader.get_selection_protein()) + ligand_index = set(self.config.systemloader.get_selection_ligand()) + + for id_name, force in enumerate(system.getForces()): + if force.__class__.__name__ in ['HarmonicAngleForce']: + bad_ids.append(id_name) + for i in range(force.getNumAngles()): + args = force.getAngleParameters(i) + harmonic_angle_force_com.addAngle(*args) + if all(map(lambda pos_: pos_ in protein_index, args[:3])): + harmonic_angle_force_apo.addAngle(*args) + elif all(map(lambda pos_: pos_ in ligand_index, args[:3])): + harmonic_angle_force_lig.addAngle(*args) + else: + assert (False) + + elif force.__class__.__name__ in ['HarmonicBondForce']: + bad_ids.append(id_name) + for i in range(force.getNumBonds()): + args = force.getBondParameters(i) + harmonic_bond_force_com.addBond(*args) + if all(map(lambda pos_: pos_ in protein_index, args[:2])): + harmonic_bond_force_apo.addBond(*args) + elif all(map(lambda pos_: pos_ in ligand_index, args[:2])): + harmonic_bond_force_lig.addBond(*args) + else: + assert (False) + + elif force.__class__.__name__ in ['PeriodicTorsionForce']: + bad_ids.append(id_name) + for i in range(force.getNumTorsions()): + args = force.getTorsionParameters(i) + periodic_torsion_force_com.addTorsion(*args) + if all(map(lambda pos_: pos_ in protein_index, args[:4])): + periodic_torsion_force_apo.addTorsion(*args) + elif all(map(lambda pos_: pos_ in ligand_index, args[:4])): + periodic_torsion_force_lig.addTorsion(*args) + else: + assert (False) + + bad_ids.sort(reverse=True) + for bad_id in bad_ids: + system.removeForce(bad_id) + + fcount = len(system.getForces()) + system.addForce(harmonic_angle_force_com) + system.getForce(fcount).setForceGroup(1) + fcount += 1 + system.addForce(harmonic_angle_force_apo) + system.getForce(fcount).setForceGroup(2) + fcount += 1 + system.addForce(harmonic_angle_force_lig) + system.getForce(fcount).setForceGroup(3) + fcount += 1 + + system.addForce(periodic_torsion_force_com) + system.getForce(fcount).setForceGroup(1) + fcount += 1 + system.addForce(periodic_torsion_force_apo) + system.getForce(fcount).setForceGroup(2) + fcount += 1 + system.addForce(periodic_torsion_force_lig) + system.getForce(fcount).setForceGroup(3) + fcount += 1 + + system.addForce(harmonic_bond_force_com) + system.getForce(fcount).setForceGroup(1) + fcount += 1 + system.addForce(harmonic_bond_force_apo) + system.getForce(fcount).setForceGroup(2) + fcount += 1 + system.addForce(harmonic_bond_force_lig) + system.getForce(fcount).setForceGroup(3) + fcount += 1 + + + system.addForce(mm.RMSDForce(self.config.systemloader.get_positions(), list(protein_index))) + system.getForce(fcount).setForceGroup(4) + + def __init__(self, config_: Config, ln=None, stepSize=None, prior_sim=None): """ :param systemLoader: @@ -43,22 +201,44 @@ def __init__(self, config_: Config, ln=None): system = self.config.systemloader.get_system(self.config.parameters.createSystem) else: system = ln.system + if stepSize is not None: + self.config.parameters.integrator_params['stepSize'] = stepSize - integrator = self.config.parameters.integrator(*self.config.parameters.integrator_params.values()) + # 0 is everything else + # 1 is complex + # 2 is protein + # 3 is ligand + self.rearrange_forces_implicit(system) + + # for force in system.getForces(): + # print(force, force.getForceGroup()) + + integrator = integrators.LangevinIntegrator(splitting='V0 V1 R O R V1 V0', + temperature=self.config.parameters.integrator_params['temperature'], + timestep=self.config.parameters.integrator_params['timestep']) integrator.setConstraintTolerance(self.config.parameters.integrator_setConstraintTolerance) # prepare simulation - print(self.config.parameters.platform_config) + prior_sim_vel = None + if prior_sim is not None: + prior_sim_vel = prior_sim.context.getState(getVelocities=True).getVelocities(asNumpy=True) + del prior_sim self.simulation = app.Simulation(self.config.systemloader.get_topology(), system, integrator, self.config.parameters.platform, self.config.parameters.platform_config) self.simulation.context.setPositions(self.config.systemloader.get_positions()) - # minimize - self.simulation.minimizeEnergy() + self.simulation.minimizeEnergy(self.config.parameters.minMaxIters) + protein_index = set(self.config.systemloader.get_selection_protein()) - # equilibrate for 100 steps - self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) + if prior_sim_vel is not None: + self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) + cur_vel = self.simulation.context.getState(getVelocities=True).getVelocities(asNumpy=True) + for i in protein_index: + cur_vel[i] = prior_sim_vel[i] + self.simulation.context.setVelocities(cur_vel) + else: + self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) def translate(self, x, y, z, ligand_only=None, minimize=True): """ @@ -112,4 +292,3 @@ def get_pdb(self, file_name=None): else: output.close() return True - diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index d931d23..26142b1 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -1,15 +1,27 @@ +import os +import tempfile from abc import ABC, abstractmethod -from simtk import openmm, unit +from contextlib import contextmanager +from simtk import unit +from openeye import oechem, oequacpac +from openforcefield.topology import Molecule +from openmmforcefields.generators import SystemGenerator +from pdbfixer import PDBFixer +from pymol import cmd, stored from simtk.openmm import app from rlmm.utils.config import Config -from openforcefield.topology import Molecule -from pdbfixer import PDBFixer -from rdkit import Chem -from rdkit.Chem import rdmolops -from openmmforcefields.generators import SystemGenerator -from pymol import cmd + +@contextmanager +def working_directory(directory): + owd = os.getcwd() + try: + os.chdir(directory) + yield directory + finally: + os.chdir(owd) + class AbstractSystemLoader(ABC): @@ -40,6 +52,7 @@ def get_system(self, **params): """ pass + class PDBLigandSystemBuilder(AbstractSystemLoader): class Config(Config): __slots__ = ['pdb_file_name', 'ligand_file_name'] @@ -53,23 +66,21 @@ def get_obj(self): return PDBLigandSystemBuilder(self) def __init__(self, config_: Config): - from rdkit import Chem - from rdkit.Chem import AllChem super().__init__(config_) self.config = config_ fixer = PDBFixer(self.config.pdb_file_name) + fixer.removeHeterogens(keepWater=False) fixer.findMissingResidues() fixer.findNonstandardResidues() fixer.replaceNonstandardResidues() - fixer.removeHeterogens(True) fixer.findMissingAtoms() fixer.addMissingAtoms() fixer.addMissingHydrogens(7.0) self.config.pdb_file_name = self.config.pdb_file_name.split(".")[0] + "_fixed.pdb" with open(self.config.pdb_file_name, 'w') as f: - app.PDBFile.writeFile(fixer.topology, fixer.positions,f) + app.PDBFile.writeFile(fixer.topology, fixer.positions, f) cmd.reinitialize() cmd.load(self.config.pdb_file_name) @@ -81,117 +92,201 @@ def __init__(self, config_: Config): def get_mobile(self): return len(self.pdb.positions) - def get_system(self, params): + def __setup_system_ex(self, oemol=None, lig_mol=None): + amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml', + 'amber/tip3p_HFE_multivalent.xml'] + small_molecule_forcefield = 'gaff-2.11' + openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, + forcefield_kwargs=self.params, + nonperiodic_forcefield_kwargs=self.params, + molecules=[self.mol], + small_molecule_forcefield=small_molecule_forcefield, + ) + + self.topology, self.positions = self.pdb.topology, self.pdb.positions + modeller = app.Modeller(self.topology, self.positions) + modeller.addSolvent(openmm_system_generator.forcefield, padding=1.0 * unit.nanometers) + self.system = openmm_system_generator.create_system(modeller.topology) + self.topology, self.positions = modeller.topology, modeller.positions + + def __setup_system_im(self, oemol=None, lig_mol=None): + + + import subprocess + with tempfile.TemporaryDirectory() as dirpath: + + app.Modeller(self.topology, self.positions) + with open(f'{dirpath}/apo.pdb', 'w') as f: + app.PDBFile.writeFile(self.get_topology(), + self.get_positions(), + file=f, keepIds=True) + if lig_mol is not None and oemol is None: + cmd.reinitialize() + cmd.load(f'{dirpath}/apo.pdb') + cmd.do("remove polymer") + cmd.save(f'{dirpath}/lig.pdb') + ifs = oechem.oemolistream(f'{dirpath}/lig.pdb') + oemol = oechem.OEMol() + oechem.OEReadMolecule(ifs, oemol) + ifs.close() + ofs = oechem.oemolostream() + oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) + oechem.OEAddExplicitHydrogens(oemol) + if ofs.open(f'{dirpath}/charged.mol2'): + oechem.OEWriteMolecule(ofs, oemol) + ofs.close() + else: + cmd.reinitialize() + cmd.load(f'{dirpath}/apo.pdb') + cmd.do("remove polymer") + cmd.save(f'{dirpath}/lig.pdb') + ofs = oechem.oemolostream() + oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) + if ofs.open(f'{dirpath}/charged.mol2'): + oechem.OEWriteMolecule(ofs, oemol) + ofs.close() + + cmd.reinitialize() + cmd.load(f'{dirpath}/apo.pdb') + cmd.do("remove resn UNL or resn UNK") + cmd.do("remove not polymer") + cmd.do("remove hydrogens") + cmd.save(f'{dirpath}/apo.pdb') + + with working_directory(dirpath): + # print(os.listdir()) + subprocess.check_output( + f'antechamber -i lig.pdb -fi pdb -o lig.mol2 -fo mol2 -pf y -an y -a charged.mol2 -fa mol2 -ao crg', + shell=True) + subprocess.check_output(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod', shell=True) + try: + subprocess.check_output(f'pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry', shell=True) + except subprocess.CalledProcessError as e: + # print(e.output.decode("UTF-8")) + pass + + # Wrap tleap + with open(f'{dirpath}/leap.in', 'w+') as leap: + leap.write("source leaprc.protein.ff14SBonlysc\n") + leap.write("source leaprc.gaff\n") + leap.write("set default PBRadii mbondi3\n") + leap.write("rec = loadPDB apo_new.pdb # May need full filepath?\n") + leap.write("saveAmberParm rec apo.prmtop apo.inpcrd\n") + leap.write("lig = loadmol2 lig.mol2\n") + leap.write("loadAmberParams lig.frcmod\n") + leap.write("com = combine {rec lig}\n") + leap.write("saveAmberParm lig lig.prmtop lig.inpcrd\n") + leap.write("saveAmberParm com com.prmtop com.inpcrd\n") + leap.write("quit\n") + try: + subprocess.check_output(f'tleap -f leap.in', shell=True) + except subprocess.CalledProcessError as e: + pass + + prmtop = app.AmberPrmtopFile(f'com.prmtop') + inpcrd = app.AmberInpcrdFile(f'com.inpcrd') + self.system = prmtop.createSystem(**self.params) + self.topology, self.positions = prmtop.topology, inpcrd.positions + + def get_system(self, params, explict=False): """ :param params: :return: """ - self.pdb = app.PDBFile(self.config.pdb_file_name) - self.mol = Molecule.from_smiles(self.config.ligand_smiles) + self.params = params + self.params['removeCMMotion'] = True + self.params['rigidWater'] = True + self.params['implicitSolvent'] = app.GBn2 + self.params['ewaldErrorTolerance'] = 0.0005 - protein_forcefield = 'amber14/protein.ff14SB.xml' - small_molecule_forcefield = 'openff-1.1.0' - solvation_forcefield = 'amber14/tip3p.xml' + self.pdb = app.PDBFile(self.config.pdb_file_name) + # print("LOADING", self.config.pdb_file_name) + self.topology, self.positions = self.pdb.topology, self.pdb.positions + # self.mol = Molecule.from_smiles(self.config.ligand_smiles) + if not explict: + self.__setup_system_im(lig_mol=self.config.ligand_file_name) + else: + self.__setup_system_ex(lig_mol=self.config.ligand_file_name) - forcefields = [protein_forcefield, solvation_forcefield] - openmm_system_generator = SystemGenerator(forcefields=forcefields, - molecules=[self.mol], - small_molecule_forcefield=small_molecule_forcefield) - topology, positions = self.pdb.topology, self.pdb.positions - modeller = app.Modeller(topology, positions) - self.system = openmm_system_generator.create_system(modeller.topology) return self.system - def reload_system(self, ln,smis, old_pdb): - import openforcefield.utils - from openeye import oechem + def reload_system(self, ln, smis, old_pdb, is_oe_already=False, explict=False): + self.params['rigidWater'] = True + self.params['removeCMMotion'] = True + self.params['implicitSolvent'] = app.GBn2 + self.params['ewaldErrorTolerance'] = 0.0005 + ofs = oechem.oemolostream("test2.sdf") oechem.OEWriteMolecule(ofs, smis) ofs.close() cmd.reinitialize() cmd.load(old_pdb) - cmd.remove("resn UNL") + cmd.do("remove not polymer") cmd.load('test2.sdf', 'UNL') cmd.do("alter UNL, resn='UNL'") - cmd.do("alter UNL, resid='1'") self.config.pdb_file_name = self.config.pdb_file_name.split(".")[0] + "_com.pdb" cmd.do("save {}".format(self.config.pdb_file_name)) self.pdb = app.PDBFile(self.config.pdb_file_name) - + self.topology, self.positions = self.pdb.topology, self.pdb.positions self.mol = Molecule.from_openeye(smis, allow_undefined_stereo=True) - protein_forcefield = 'amber14/protein.ff14SB.xml' - # small_molecule_forcefield = 'gaff-2.1' - small_molecule_forcefield = 'openff-1.1.0' - solvation_forcefield = 'amber14/tip3p.xml' - - - forcefields = [protein_forcefield, solvation_forcefield] - openmm_system_generator = SystemGenerator(forcefields=forcefields, - molecules=[self.mol], - small_molecule_forcefield=small_molecule_forcefield, - forcefield_kwargs={'allow_nonintegral_charges' : True}) - # openmm_system_generator.add_molecules(self.mol) - # openmm_system_generator.add_molecules([self.mol,self.mol2]) - topology, positions = self.pdb.topology, self.pdb.positions - modeller = app.Modeller(topology, positions) - print(openmm_system_generator.forcefield) - print(self.config.pdb_file_name) - self.system = openmm_system_generator.create_system(modeller.topology) - # except openforcefield.utils.toolkits.UndefinedStereochemistryError: - # self.mol = Molecule.from_openeye(smis, allow_undefined_stereo=True) - # - # protein_forcefield = 'amber14/protein.ff14SB.xml' - # # small_molecule_forcefield = 'gaff-2.1' - # small_molecule_forcefield = 'openff-1.1.0' - # solvation_forcefield = 'amber14/tip3p.xml' - # - # forcefields = [protein_forcefield, solvation_forcefield] - # openmm_system_generator = SystemGenerator(forcefields=forcefields, - # molecules=[self.mol], - # small_molecule_forcefield=small_molecule_forcefield) - # # openmm_system_generator.add_molecules(self.mol) - # # openmm_system_generator.add_molecules([self.mol,self.mol2]) - # topology, positions = self.pdb.topology, self.pdb.positions - # modeller = app.Modeller(topology, positions) - # print(openmm_system_generator.forcefield) - # print(self.config.pdb_file_name) - # self.system = openmm_system_generator.create_system(modeller.topology) + if not explict: + self.__setup_system_im(oemol=smis) + else: + self.__setup_system_ex(oemol=smis) return self.system - def get_selection_pos(self, selection): - from io import StringIO - output = StringIO() - app.PDBFile.writeFile(self.get_topology(), - self.get_positions(), - file=output) - pdb = output.getvalue() - - poss = [] - for line in pdb.split("\n"): - if "UNL" in line and (not 'TER' in line): - posn = int(line.split(" ")[1]) - print(posn) - poss.append(posn - 1) - - return poss - + def get_selection_ids(self, select_cmd): + with tempfile.NamedTemporaryFile('w') as f: + app.PDBFile.writeFile(self.get_topology(), + self.get_positions(), + file=f) + cmd.reinitialize() + cmd.load(f.name, object="pdb", format='pdb') + cmd.select("sele", select_cmd) + stored.ids = list() + cmd.iterate("sele", expression="stored.ids.append(ID)") + + ids = [int(i - 1) for i in list(stored.ids)] + return ids + + def get_selection_solvent(self): + ids = [i - 2 for i in self.get_selection_ids("not polymer and not (resn UNK or resn UNL)")] + if len(ids) == 0: + return [] + if (min(ids) >= 0) and (max(ids) < len(self.positions)): + pass + else: + print(min(ids), max(ids), len(self.positions)) + exit() + return ids + + def get_selection_ligand(self): + ids = [i for i in self.get_selection_ids("resn UNK or resn UNL")] + if (min(ids) >= 0) and (max(ids) < len(self.positions)): + pass + else: + print(min(ids), max(ids), len(self.positions)) + exit() + return ids + + def get_selection_protein(self): + ids = self.get_selection_ids("polymer") + if (min(ids) >= 0) and (max(ids) < len(self.positions)): + pass + else: + print(min(ids), max(ids), len(self.positions)) + exit() + return ids def get_topology(self): - """ - - :return: - """ - return self.pdb.topology + return self.topology def get_positions(self): - """ + return self.positions - :return: - """ - return self.pdb.positions class PDBSystemLoader(AbstractSystemLoader): class Config(Config): @@ -209,7 +304,7 @@ def __init__(self, config_: Config): self.pdb = app.PDBFile(self.config.pdb_file_name) self.forcefield = app.ForceField('amber14-all.xml', 'amber14/tip3pfb.xml') - #TODO: default just move everything around, but this needs to param on ligand. + # TODO: default just move everything around, but this needs to param on ligand. def get_mobile(self): return len(self.pdb.positions) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py new file mode 100644 index 0000000..4e34786 --- /dev/null +++ b/rlmm/rl/Expert.py @@ -0,0 +1,253 @@ +from openeye import oechem, oedocking, oeshape, oeomega, oemolprop +import numpy as np +import subprocess +from simtk import unit + + +class FastRocsPolicy: + + def __init__(self, env, header='python /vol/ml/aclyde/fastrocs/ShapeDatabaseClient.py dgx1:8080', hits=100, step_size=3.5): + self.env = env + self.header = header + self.hits = hits + self.step_size = step_size + + + def getscores(self,actions, gsmis, prot, num_returns = 10, return_docked_pose=False): + if num_returns <= 0: + num_returns = len(actions)-1 + print("Action space is ", len(actions)) + idxs = list(np.random.choice(len(actions), min(num_returns,len(actions) - 1), replace=False).flatten()) + + protein = oechem.OEMol(prot) + receptor = oechem.OEGraphMol() + pos = np.mean(np.array(self.env.openmm_simulation.get_coordinates()[-20:], dtype=np.float32), axis=0) * 10 + print(pos) + oedocking.OEMakeReceptor(receptor, protein, float(pos[0]), float(pos[1]), float(pos[2]), True) + dockobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) + dockobj.Initialize(receptor) + + scores = [] + data = [] + for idx in idxs: + try: + new_mol, new_mol2, gs, action = actions[idx], actions[idx], gsmis[idx], gsmis[idx] + dockedpose = oechem.OEMol() + dockobj.DockMultiConformerMolecule(dockedpose, new_mol) + ds = dockedpose.GetEnergy() + ps = dockobj.ScoreLigand(new_mol) + print("SCORE",ds ,ps ) + if return_docked_pose: + + new_mol = oechem.OEMol(dockedpose) + new_mol2 = oechem.OEMol(dockedpose) + oechem.OEAddExplicitHydrogens(new_mol2) + oechem.OEAddExplicitHydrogens(new_mol) + data.append((new_mol, new_mol2, gs, action)) + scores.append(ds) + except: + continue + order = np.argsort(scores) + data = [data[i] for i in order] + return data + + def choose_action(self): + self.env.openmm_simulation.get_pdb("test.pdb") + pdb = oechem.OEMol() + prot = oechem.OEMol() + lig = oechem.OEMol() + wat = oechem.OEGraphMol() + other = oechem.OEGraphMol() + ifs = oechem.oemolistream("test.pdb") + oechem.OEReadMolecule(ifs, pdb) + ifs.close() + if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): + print("crap") + exit() + + ofs = oechem.oemolostream("rocs.sdf") + oechem.OEWriteMolecule(ofs, lig) + ofs.close() + subprocess.run(self.header + " rocs.sdf rocshits.sdf " + str(int(self.hits)), shell=True) + ifs = oechem.oemolistream('rocshits.sdf') + mols = [] + smiles=[] + for mol in ifs.GetOEMols(): + mols.append(oechem.OEMol(mol)) + smi = oechem.OEMolToSmiles(mol) + print("ROCSHIT", smi) + smiles.append(smi) + ifs.close() + + data = self.getscores(mols, smiles, prot, num_returns=-1, + return_docked_pose=False) + not_worked = True + idxs = list(range(len(data))) + idx = idxs.pop(0) + counter = 0 + while not_worked: + try: + new_mol, new_mol2, gs, action = data[idx] + self.env.systemloader.reload_system(gs, new_mol, "test.pdb") + self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, ln=self.env.systemloader, stepSize=self.step_size * unit.femtoseconds) + + not_worked = False + except Exception as e: + print(e) + if len(idxs) == 0: + print("mega fail") + exit() + idx = idxs.pop(0) + return new_mol2, action + +class RandomPolicy: + + def __init__(self, env, return_docked_pose=False, num_returns=-1, step_size=3.5): + self.return_docked_pose= return_docked_pose + self.num_returns = num_returns + self.env = env + self.step_size = step_size + + def getscores(self,actions, gsmis, prot, num_returns = 10, return_docked_pose=False): + if num_returns <= 0: + num_returns = len(actions)-1 + print("Action space is ", len(actions)) + idxs = list(np.random.choice(len(actions), min(num_returns,len(actions) - 1), replace=False).flatten()) + + data = [] + for idx in idxs: + try: + new_mol, new_mol2, gs, action = self.env.action.get_aligned_action(actions[idx], gsmis[idx]) + data.append((new_mol, new_mol2, gs, action)) + except: + continue + return data + + def choose_action(self): + self.env.openmm_simulation.get_pdb("test.pdb") + pdb = oechem.OEMol() + prot = oechem.OEMol() + lig = oechem.OEMol() + wat = oechem.OEGraphMol() + other = oechem.OEGraphMol() + ifs = oechem.oemolistream("test.pdb") + oechem.OEReadMolecule(ifs, pdb) + ifs.close() + if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): + print("crap") + exit() + + self.env.action.update_mol_aligneer(lig) + actions, gsmis = self.env.action.get_new_action_set() + data = self.getscores(actions, gsmis, prot, num_returns=self.num_returns, return_docked_pose=self.return_docked_pose) + not_worked = True + idxs = list(range(len(data))) + idx = idxs.pop(0) + counter = 0 + while not_worked: + try: + new_mol, new_mol2, gs, action = data[idx] + self.env.systemloader.reload_system(gs, new_mol, "test.pdb") + self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, ln=self.env.systemloader, stepSize=self.step_size * unit.femtoseconds, prior_sim=self.env.openmm_simulation.simulation) + not_worked = False + except Exception as e: + print(e) + if len(idxs) == 0: + print("mega fail") + exit() + idx = idxs.pop(0) + self.env.action.apply_action(new_mol2, action) + + return new_mol2, action + +class ExpertPolicy: + + def __init__(self, env, return_docked_pose=False, num_returns=-1, step_size=3.5): + self.return_docked_pose= return_docked_pose + self.num_returns = num_returns + self.env = env + self.step_size = step_size + + + + def getscores(self,actions, gsmis, prot, num_returns = 10, return_docked_pose=False): + if num_returns <= 0: + num_returns = len(actions)-1 + print("Action space is ", len(actions)) + idxs = list(np.random.choice(len(actions), min(num_returns,len(actions) - 1), replace=False).flatten()) + + protein = oechem.OEMol(prot) + receptor = oechem.OEGraphMol() + ligand_index = list(set(self.env.openmm_simulation.config.systemloader.get_selection_ligand())) + pos = np.mean(np.array(self.env.openmm_simulation.get_coordinates()[ligand_index], dtype=np.float32), axis=0) * 10 + + print(pos) + oedocking.OEMakeReceptor(receptor, protein, float(pos[0]), float(pos[1]), float(pos[2]), True) + dockobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) + dockobj.Initialize(receptor) + pscores = [] + + scores = [] + data = [] + for idx in idxs: + try: + new_mol, new_mol2, gs, action = self.env.action.get_aligned_action(actions[idx], gsmis[idx]) + dockedpose = oechem.OEMol() + dockobj.DockMultiConformerMolecule(dockedpose, new_mol) + ds = dockedpose.GetEnergy() + ps = dockobj.ScoreLigand(new_mol) + print("SCORE",ds ,ps ) + if return_docked_pose: + new_mol = oechem.OEMol(dockedpose) + new_mol2 = oechem.OEMol(dockedpose) + + if ps < 100: + scores.append(ps) + data.append((new_mol, new_mol2, gs, action)) + pscores.append(ps) + except: + continue + order = np.argsort(scores) + self.env.data['docking_scores'].append(scores) + self.env.data['pose_scores'].append(pscores) + + data = [data[i] for i in order] + return data + + def choose_action(self): + + self.env.openmm_simulation.get_pdb("test.pdb") + pdb = oechem.OEMol() + prot = oechem.OEMol() + lig = oechem.OEMol() + wat = oechem.OEGraphMol() + other = oechem.OEGraphMol() + ifs = oechem.oemolistream("test.pdb") + oechem.OEReadMolecule(ifs, pdb) + ifs.close() + if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): + print("crap") + exit() + + self.env.action.update_mol_aligneer(lig) + actions, gsmis = self.env.action.get_new_action_set() + data = self.getscores(actions, gsmis, prot, num_returns=self.num_returns, return_docked_pose=self.return_docked_pose) + not_worked = True + idxs = list(range(len(data))) + idx = idxs.pop(0) + counter = 0 + while not_worked: + try: + new_mol, new_mol2, gs, action = data[idx] + self.env.systemloader.reload_system(gs, new_mol, "test.pdb") + self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, ln=self.env.systemloader, stepSize=self.step_size * unit.femtoseconds) + not_worked = False + except Exception as e: + print(e) + if len(idxs) == 0: + print("mega fail") + exit() + idx = idxs.pop(0) + self.env.action.apply_action(new_mol2, action) + + return new_mol2, action diff --git a/rlmm/tests/test_config.yaml b/rlmm/tests/test_config.yaml index 301916b..515d8f8 100644 --- a/rlmm/tests/test_config.yaml +++ b/rlmm/tests/test_config.yaml @@ -1,14 +1,16 @@ systemloader: - module : PDBLigandSystemBuilder - - pdb_file_name : 'rlmm/resources/mpro874.pdb' - - ligand_file_name : 'rlmm/resources/mpro874ligand.mol2' - - ligand_smiles : 'C(=O)([C@H]1CCC[C@H]1C1=CSC=C1)N' + - pdb_file_name : 'rlmm/resources/jak2/receptor.pdb' + - ligand_file_name : 'rlmm/resources/jak2/crystal_ligand.mol2' + - ligand_smiles : 'c1(c(c(cc(c1)c1c2nc(cnc2ccc1)c1cn(nc1)C1CCNCC1)F)CN1CCOCC1)F' actions: - module : LigandTransformSpace - - ligand_only : True - - minimize : False + - allow_removal : True + - allowed_ring_sizes : [3,4,5,6,7,8] + - allow_no_modification : True + - allow_bonds_between_rings : False obsmethods: - module : CoordinatePCA @@ -17,23 +19,28 @@ openmmWrapper: - module : OpenMMSimulationWrapper - params : { + 'minMaxIters' : 0, 'createSystem' : { 'implicitSolvent': app.GBn2, 'nonbondedMethod': app.CutoffNonPeriodic, 'nonbondedCutoff': 2.0 * unit.nanometer, - 'constraints': app.HBonds + 'constraints': app.HBonds, +# 'hydrogenMass' : 4 * unit.amu }, 'integrator': mm.LangevinIntegrator, 'integrator_params': { - 'temperature': 310 * unit.kelvin, - 'frictionCoeff': 1.0 / unit.picoseconds, - 'stepSize': 1.0 * unit.femtoseconds + 'temperature': 300 * unit.kelvin, + 'collision_rate': 1.0 / unit.picoseconds, + 'timestep': 2.0 * unit.femtoseconds }, 'integrator_setConstraintTolerance': 0.00001, 'platform_config' : { - 'UseCpuPme' : 'true', - 'Precision' : mixed + 'UseCpuPme' : 'false', + 'Precision' : 'single', + 'DeterministicForces' : 'false', + 'UseBlockingSync' : 'false', + 'DeviceIndex' : "0" }, - 'platform': mm.Platform.getPlatformByName('OpenCL') + 'platform': mm.Platform.getPlatformByName('CUDA') } diff --git a/rlmm/tests/test_env.py b/rlmm/tests/test_env.py index b6a1efa..740a2ae 100644 --- a/rlmm/tests/test_env.py +++ b/rlmm/tests/test_env.py @@ -9,83 +9,41 @@ from rlmm.environment.openmmEnv import OpenMMEnv from rlmm.utils.config import Config -from tqdm import tqdm -from rdkit import Chem -from rdkit.Chem import rdMolAlign, rdmolops, AllChem -import random -from rlmm.environment import molecules -import numpy as np -from rdkit import Chem -from rdkit.Chem import AllChem -from rdkit.Chem import rdFMCS - +from rlmm.rl.Expert import ExpertPolicy,FastRocsPolicy, RandomPolicy +import pickle def test_PDBLoader_get_mobile(): config = Config.load_yaml('rlmm/tests/test_config.yaml') env = OpenMMEnv(OpenMMEnv.Config(config.configs)) assert(644 == env.systemloader.get_mobile()) -def getMCS(m1, m2): - mcs = rdFMCS.FindMCS([m1, m2], ringMatchesRingOnly=True) - core = Chem.MolFromSmarts(mcs.smartsString) - match = m2.GetSubstructMatches(core)[0] - core_m = Chem.EditableMol(m2) - for idx in range(m2.GetNumAtoms() - 1, -1, -1): - if idx not in match: - core_m.RemoveAtom(idx) - core_m = core_m.GetMol() - try: - Chem.SanitizeMol(core_m) - except ValueError: - pass - - return core, core_m - -def get_3d(mol, ref): - Chem.SanitizeMol(mol) - mol = Chem.AddHs(mol) - try: - AllChem.ConstrainedEmbed(mol, ref) - s=True - except ValueError: - AllChem.EmbedMolecule(mol, useRandomCoords=True) - s=False - - if mol.GetNumConformers() <= 0: - mol=None - s=False - - return mol,s - -def test_new(m_new, mol_aligner): - _, coreM = getMCS(m_new, mol_aligner) - m_new, s = get_3d(m_new, coreM) - try: - assert (m_new is not None) - if not s: - match1 = m_new.GetSubstructMatch(coreM) - match2 = mol_aligner.GetSubstructMatch(coreM) - rdMolAlign.AlignMol(m_new, mol_aligner, atomMap=list(zip(match1, match2))) - except RuntimeError: - # print("step {} Error on fallback alignment") - return None - except AssertionError: - # print("step {} error on total confgen") - return None - return m_new - -def run_check(data): - res, mol_aligner = data - m_new = Chem.MolFromSmiles(res) - m_new = test_new(m_new, mol_aligner) - return m_new, res - def test_load_test_system(): - config = Config.load_yaml('rlmm/tests/test_config.yaml') - env = OpenMMEnv(OpenMMEnv.Config(config.configs)) + import logging + import warnings + import os + import shutil + from openeye import oechem + oechem.OEThrow.SetLevel(oechem.OEErrorLevel_Warning) + + shutil.rmtree('rlmmtest') + os.mkdir('rlmmtest') + logger = logging.getLogger(__name__) + logger.setLevel(logging.DEBUG) + logging.getLogger('openforcefield').setLevel(logging.CRITICAL) + warnings.filterwarnings("ignore") - for i in range(15): - env.step([0.05, 0.05, 0.05]) - env.openmm_simulation.get_pdb(file_name='rlmm/tests/test_out1.pdb') + config = Config.load_yaml('rlmm/tests/test_config.yaml') + env = OpenMMEnv(OpenMMEnv.Config(config.configs), sim_steps=100, samples_per_step=360, movie_frames=120) + policy = FastRocsPolicy(env, hits=100, step_size=2.0, header='python /scratch/aclyde/fastrocs/ShapeDatabaseClient.py venti:8080') + + energies = [] + for i in range(100): + choice = policy.choose_action() + print("Action taken: ", choice[1]) + _, _, _, data = env.step(choice) + energies.append(data['energies']) + with open("rundata.pkl", 'wb') as f: + pickle.dump(env.data, f) + # print(data) From 155287d43b24ea3a044cbf5755ad4dbf93815158 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Tue, 12 May 2020 02:48:08 -0500 Subject: [PATCH 006/271] don't worry yet.... but this is a mess --- rlmm/rl/Expert.py | 46 +++++++++++++++++++++++++++++++++++----------- 1 file changed, 35 insertions(+), 11 deletions(-) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 4e34786..2c91ab3 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -6,14 +6,34 @@ class FastRocsPolicy: - def __init__(self, env, header='python /vol/ml/aclyde/fastrocs/ShapeDatabaseClient.py dgx1:8080', hits=100, step_size=3.5): + def __init__(self, env, header='python /vol/ml/aclyde/fastrocs/ShapeDatabaseClient.py dgx1:8080', hits=100, step_size=3.5, orig_pdb=None): self.env = env self.header = header self.hits = hits self.step_size = step_size - - - def getscores(self,actions, gsmis, prot, num_returns = 10, return_docked_pose=False): + self.orig_pdb = None + self.start_receptor = None + self.start_dobj = None + if self.orig_pdb is not None: + pdb = oechem.OEMol() + prot = oechem.OEMol() + lig = oechem.OEMol() + wat = oechem.OEGraphMol() + other = oechem.OEGraphMol() + ifs = oechem.oemolistream(self.orig_pdb) + oechem.OEReadMolecule(ifs, pdb) + ifs.close() + if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): + print("crap") + self.start_receptor = oechem.OEGraphMol() + pos = np.mean(np.array(self.env.openmm_simulation.get_coordinates()[-20:], dtype=np.float32), axis=0) * 10 + print(pos) + oedocking.OEMakeReceptor(self.start_receptor, prot, lig) + self.start_dobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) + self.start_dobj.DockMultiConformerMolecule() + + + def getscores(self,actions, gsmis, prot, ligand, num_returns = 10, return_docked_pose=False): if num_returns <= 0: num_returns = len(actions)-1 print("Action space is ", len(actions)) @@ -23,7 +43,7 @@ def getscores(self,actions, gsmis, prot, num_returns = 10, return_docked_pose=Fa receptor = oechem.OEGraphMol() pos = np.mean(np.array(self.env.openmm_simulation.get_coordinates()[-20:], dtype=np.float32), axis=0) * 10 print(pos) - oedocking.OEMakeReceptor(receptor, protein, float(pos[0]), float(pos[1]), float(pos[2]), True) + oedocking.OEMakeReceptor(receptor, protein, ligand) dockobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) dockobj.Initialize(receptor) @@ -33,12 +53,17 @@ def getscores(self,actions, gsmis, prot, num_returns = 10, return_docked_pose=Fa try: new_mol, new_mol2, gs, action = actions[idx], actions[idx], gsmis[idx], gsmis[idx] dockedpose = oechem.OEMol() - dockobj.DockMultiConformerMolecule(dockedpose, new_mol) + dockobj.DockMultiConformerMolecule(dockedpose, new_mol, 1) ds = dockedpose.GetEnergy() ps = dockobj.ScoreLigand(new_mol) - print("SCORE",ds ,ps ) + ds2=None + if self.start_dobj is not None: + dockedpose2 = oechem.OEMol() + newmol2 = oechem.OEMol(new_mol) + self.start_dobj.DockMultiConformerMolecule(dockedpose2, newmol2, 1) + ds2 = dockedpose2.GetEnergy() + print("SCORE",ds ,ps ,ds2) if return_docked_pose: - new_mol = oechem.OEMol(dockedpose) new_mol2 = oechem.OEMol(dockedpose) oechem.OEAddExplicitHydrogens(new_mol2) @@ -79,8 +104,7 @@ def choose_action(self): smiles.append(smi) ifs.close() - data = self.getscores(mols, smiles, prot, num_returns=-1, - return_docked_pose=False) + data = self.getscores(mols, smiles, prot, lig, num_returns=-1, return_docked_pose=False) not_worked = True idxs = list(range(len(data))) idx = idxs.pop(0) @@ -193,7 +217,7 @@ def getscores(self,actions, gsmis, prot, num_returns = 10, return_docked_pose=Fa try: new_mol, new_mol2, gs, action = self.env.action.get_aligned_action(actions[idx], gsmis[idx]) dockedpose = oechem.OEMol() - dockobj.DockMultiConformerMolecule(dockedpose, new_mol) + dockobj.DockMultiConformerMolecule(dockedpose, new_mol,1) ds = dockedpose.GetEnergy() ps = dockobj.ScoreLigand(new_mol) print("SCORE",ds ,ps ) From 0bee505b2ee37019738938da898068c26304dd02 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Tue, 12 May 2020 02:56:24 -0500 Subject: [PATCH 007/271] don't worry yet.... but this is a mess --- rlmm/rl/Expert.py | 9 +++------ rlmm/tests/test_env.py | 2 +- 2 files changed, 4 insertions(+), 7 deletions(-) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 2c91ab3..5c521cc 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -11,7 +11,7 @@ def __init__(self, env, header='python /vol/ml/aclyde/fastrocs/ShapeDatabaseClie self.header = header self.hits = hits self.step_size = step_size - self.orig_pdb = None + self.orig_pdb = orig_pdb self.start_receptor = None self.start_dobj = None if self.orig_pdb is not None: @@ -26,10 +26,9 @@ def __init__(self, env, header='python /vol/ml/aclyde/fastrocs/ShapeDatabaseClie if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): print("crap") self.start_receptor = oechem.OEGraphMol() - pos = np.mean(np.array(self.env.openmm_simulation.get_coordinates()[-20:], dtype=np.float32), axis=0) * 10 - print(pos) oedocking.OEMakeReceptor(self.start_receptor, prot, lig) self.start_dobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) + self.start_dobj.Initialize(self.start_receptor) self.start_dobj.DockMultiConformerMolecule() @@ -37,12 +36,10 @@ def getscores(self,actions, gsmis, prot, ligand, num_returns = 10, return_docked if num_returns <= 0: num_returns = len(actions)-1 print("Action space is ", len(actions)) - idxs = list(np.random.choice(len(actions), min(num_returns,len(actions) - 1), replace=False).flatten()) + idxs = list(range(len(actions), min(num_returns,len(actions) - 1))) protein = oechem.OEMol(prot) receptor = oechem.OEGraphMol() - pos = np.mean(np.array(self.env.openmm_simulation.get_coordinates()[-20:], dtype=np.float32), axis=0) * 10 - print(pos) oedocking.OEMakeReceptor(receptor, protein, ligand) dockobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) dockobj.Initialize(receptor) diff --git a/rlmm/tests/test_env.py b/rlmm/tests/test_env.py index 740a2ae..565affb 100644 --- a/rlmm/tests/test_env.py +++ b/rlmm/tests/test_env.py @@ -33,7 +33,7 @@ def test_load_test_system(): config = Config.load_yaml('rlmm/tests/test_config.yaml') env = OpenMMEnv(OpenMMEnv.Config(config.configs), sim_steps=100, samples_per_step=360, movie_frames=120) - policy = FastRocsPolicy(env, hits=100, step_size=2.0, header='python /scratch/aclyde/fastrocs/ShapeDatabaseClient.py venti:8080') + policy = FastRocsPolicy(env, hits=100, step_size=2.0, header='python /scratch/aclyde/fastrocs/ShapeDatabaseClient.py venti:8080', orig_pdb=config.configs['systemloader'].pdb_file_name) energies = [] for i in range(100): From 847cc632a7ed8985e904ff30b609bb9b873185c9 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Tue, 12 May 2020 03:01:42 -0500 Subject: [PATCH 008/271] don't worry yet.... but this is a mess --- rlmm/rl/Expert.py | 1 - 1 file changed, 1 deletion(-) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 5c521cc..1845290 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -29,7 +29,6 @@ def __init__(self, env, header='python /vol/ml/aclyde/fastrocs/ShapeDatabaseClie oedocking.OEMakeReceptor(self.start_receptor, prot, lig) self.start_dobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) self.start_dobj.Initialize(self.start_receptor) - self.start_dobj.DockMultiConformerMolecule() def getscores(self,actions, gsmis, prot, ligand, num_returns = 10, return_docked_pose=False): From db6226f8600e69515f1b7efb231346afeec0a075 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Tue, 12 May 2020 03:05:16 -0500 Subject: [PATCH 009/271] don't worry yet.... but this is a mess --- rlmm/rl/Expert.py | 39 ++++++++++++++++++++++++++++++--------- 1 file changed, 30 insertions(+), 9 deletions(-) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 1845290..823dcc2 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -182,15 +182,34 @@ def choose_action(self): class ExpertPolicy: - def __init__(self, env, return_docked_pose=False, num_returns=-1, step_size=3.5): + def __init__(self, env, return_docked_pose=False, num_returns=-1, step_size=3.5, orig_pdb=None): self.return_docked_pose= return_docked_pose self.num_returns = num_returns self.env = env self.step_size = step_size + self.orig_pdb= orig_pdb + self.start_dobj = None + self.start_receptor=None + if self.orig_pdb is not None: + pdb = oechem.OEMol() + prot = oechem.OEMol() + lig = oechem.OEMol() + wat = oechem.OEGraphMol() + other = oechem.OEGraphMol() + ifs = oechem.oemolistream(self.orig_pdb) + oechem.OEReadMolecule(ifs, pdb) + ifs.close() + if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): + print("crap") + self.start_receptor = oechem.OEGraphMol() + oedocking.OEMakeReceptor(self.start_receptor, prot, lig) + self.start_dobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) + self.start_dobj.Initialize(self.start_receptor) + - def getscores(self,actions, gsmis, prot, num_returns = 10, return_docked_pose=False): + def getscores(self,actions, gsmis, prot, lig, num_returns = 10, return_docked_pose=False): if num_returns <= 0: num_returns = len(actions)-1 print("Action space is ", len(actions)) @@ -198,11 +217,7 @@ def getscores(self,actions, gsmis, prot, num_returns = 10, return_docked_pose=Fa protein = oechem.OEMol(prot) receptor = oechem.OEGraphMol() - ligand_index = list(set(self.env.openmm_simulation.config.systemloader.get_selection_ligand())) - pos = np.mean(np.array(self.env.openmm_simulation.get_coordinates()[ligand_index], dtype=np.float32), axis=0) * 10 - - print(pos) - oedocking.OEMakeReceptor(receptor, protein, float(pos[0]), float(pos[1]), float(pos[2]), True) + oedocking.OEMakeReceptor(receptor, protein, lig) dockobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) dockobj.Initialize(receptor) pscores = [] @@ -216,7 +231,13 @@ def getscores(self,actions, gsmis, prot, num_returns = 10, return_docked_pose=Fa dockobj.DockMultiConformerMolecule(dockedpose, new_mol,1) ds = dockedpose.GetEnergy() ps = dockobj.ScoreLigand(new_mol) - print("SCORE",ds ,ps ) + ds2 = None + if self.start_dobj is not None: + dockedpose2 = oechem.OEMol() + newmol2 = oechem.OEMol(new_mol) + self.start_dobj.DockMultiConformerMolecule(dockedpose2, newmol2, 1) + ds2 = dockedpose2.GetEnergy() + print("SCORE", ds, ps, ds2) if return_docked_pose: new_mol = oechem.OEMol(dockedpose) new_mol2 = oechem.OEMol(dockedpose) @@ -251,7 +272,7 @@ def choose_action(self): self.env.action.update_mol_aligneer(lig) actions, gsmis = self.env.action.get_new_action_set() - data = self.getscores(actions, gsmis, prot, num_returns=self.num_returns, return_docked_pose=self.return_docked_pose) + data = self.getscores(actions, gsmis, prot, lig,num_returns=self.num_returns, return_docked_pose=self.return_docked_pose) not_worked = True idxs = list(range(len(data))) idx = idxs.pop(0) From 2f7f98e8aa8be09b33e63d586bb990ee00c6f229 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Tue, 12 May 2020 03:09:37 -0500 Subject: [PATCH 010/271] don't worry yet.... but this is a mess --- rlmm/rl/Expert.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 823dcc2..3b57cc0 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -66,7 +66,8 @@ def getscores(self,actions, gsmis, prot, ligand, num_returns = 10, return_docked oechem.OEAddExplicitHydrogens(new_mol) data.append((new_mol, new_mol2, gs, action)) scores.append(ds) - except: + except Exception as e: + print(e) continue order = np.argsort(scores) data = [data[i] for i in order] From 576bbcb39d2496c90f333c716fa41799560cc6b6 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Tue, 12 May 2020 03:15:22 -0500 Subject: [PATCH 011/271] don't worry yet.... but this is a mess --- rlmm/rl/Expert.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 3b57cc0..cd85288 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -35,7 +35,7 @@ def getscores(self,actions, gsmis, prot, ligand, num_returns = 10, return_docked if num_returns <= 0: num_returns = len(actions)-1 print("Action space is ", len(actions)) - idxs = list(range(len(actions), min(num_returns,len(actions) - 1))) + idxs = list(range(min(num_returns,len(actions) - 1))) protein = oechem.OEMol(prot) receptor = oechem.OEGraphMol() From 851865412b4db40a80e91eb88eb2ac19ba66f5b8 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Tue, 12 May 2020 03:27:42 -0500 Subject: [PATCH 012/271] don't worry yet.... but this is a mess --- rlmm/rl/Expert.py | 19 ++++++++++++------- 1 file changed, 12 insertions(+), 7 deletions(-) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index cd85288..50314b2 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -29,6 +29,7 @@ def __init__(self, env, header='python /vol/ml/aclyde/fastrocs/ShapeDatabaseClie oedocking.OEMakeReceptor(self.start_receptor, prot, lig) self.start_dobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) self.start_dobj.Initialize(self.start_receptor) + self.store = [(self.start_receptor, self.start_dobj)] def getscores(self,actions, gsmis, prot, ligand, num_returns = 10, return_docked_pose=False): @@ -42,7 +43,6 @@ def getscores(self,actions, gsmis, prot, ligand, num_returns = 10, return_docked oedocking.OEMakeReceptor(receptor, protein, ligand) dockobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) dockobj.Initialize(receptor) - scores = [] data = [] for idx in idxs: @@ -52,23 +52,28 @@ def getscores(self,actions, gsmis, prot, ligand, num_returns = 10, return_docked dockobj.DockMultiConformerMolecule(dockedpose, new_mol, 1) ds = dockedpose.GetEnergy() ps = dockobj.ScoreLigand(new_mol) - ds2=None - if self.start_dobj is not None: + ds2=[ds] + for _, dobj in self.store: dockedpose2 = oechem.OEMol() newmol2 = oechem.OEMol(new_mol) - self.start_dobj.DockMultiConformerMolecule(dockedpose2, newmol2, 1) - ds2 = dockedpose2.GetEnergy() - print("SCORE",ds ,ps ,ds2) + dobj.DockMultiConformerMolecule(dockedpose2, newmol2, 1) + ds2.append(dockedpose2.GetEnergy()) + + ds2 = np.clip(ds2 + [ps], None, 0) + ds2avg = np.mean(ds2) + print("SCORE",ds2avg,ds ,ps ,ds2) + if return_docked_pose: new_mol = oechem.OEMol(dockedpose) new_mol2 = oechem.OEMol(dockedpose) oechem.OEAddExplicitHydrogens(new_mol2) oechem.OEAddExplicitHydrogens(new_mol) data.append((new_mol, new_mol2, gs, action)) - scores.append(ds) + scores.append(ds2avg) except Exception as e: print(e) continue + self.store.append((receptor, dockobj)) order = np.argsort(scores) data = [data[i] for i in order] return data From b7ff698d31f7ad69cc776dd31e46fe5dbb7ad7b3 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Tue, 12 May 2020 20:54:26 -0500 Subject: [PATCH 013/271] cleaning up --- rlmm/environment/actions.py | 157 ++++++++++------- rlmm/environment/obsmethods.py | 34 +++- rlmm/environment/openmmEnv.py | 49 ++---- rlmm/environment/systemloader.py | 106 ++++++----- rlmm/rl/Expert.py | 294 +++++++++++++++++++++++++++---- rlmm/tests/test_config.yaml | 22 ++- rlmm/tests/test_env.py | 38 +++- rlmm/utils/config.py | 6 + rlmm/utils/loggers.py | 19 ++ 9 files changed, 525 insertions(+), 200 deletions(-) create mode 100644 rlmm/utils/loggers.py diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index 3254fa1..38c1cbd 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -68,54 +68,68 @@ def run_check(data): m_new = test_new(m_new, mol_aligner) return m_new, res +class RocsMolAligner: + def __init__(self, reference_mol=None): + if reference_mol is not None: + self.refmol = oechem.OEMol(reference_mol) + else: + self.refmol = None + + def update_reference_mol(self, oemol): + self.refmol = oechem.OEMol(oemol) + + def get_reference_mol(self): + return oechem.OEMol(self.refmol) + + def __call__(self, new_smile): + fitfs = oechem.oemolistream() + fitfs.SetFormat(oechem.OEFormat_SMI) + fitfs.openstring(new_smile) + + omegaOpts = oeomega.OEOmegaOptions(oeomega.OEOmegaSampling_Pose) + omegaOpts.SetStrictAtomTypes(False) + omegaOpts.SetSampleHydrogens(True) + omegaOpts.SetMaxSearchTime(30) + omegaOpts.SetFixDeleteH(True) + omega = oeomega.OEOmega(omegaOpts) + + options = oeshape.OEROCSOptions() + overlayoptions = oeshape.OEOverlayOptions() + overlayoptions.SetOverlapFunc(oeshape.OEOverlapFunc(oeshape.OEAnalyticShapeFunc(), oeshape.OEAnalyticColorFunc())) + options.SetOverlayOptions(overlayoptions) + options.SetNumBestHits(10) + options.SetConfsPerHit(1) + options.SetMaxHits(10000) + rocs = oeshape.OEROCS(options) + + for fitmol in fitfs.GetOEMols(): + for enantiomer in oeomega.OEFlipper(fitmol.GetActive(), 5, True): + enantiomer = oechem.OEMol(enantiomer) + ret_code = omega.Build(enantiomer) + if ret_code != oeomega.OEOmegaReturnCode_Success: + pass + else: + rocs.AddMolecule(oechem.OEMol(enantiomer)) + + for res in rocs.Overlay(self.refmol): + outmol = oechem.OEMol(res.GetOverlayConf()) + good_mol = oechem.OEMol(outmol) + oechem.OEAddExplicitHydrogens(good_mol) + oechem.OEClearSDData(good_mol) + oeshape.OEDeleteCompressedColorAtoms(good_mol) + oeshape.OEClearCachedSelfColor(good_mol) + oeshape.OEClearCachedSelfShape(good_mol) + oeshape.OERemoveColorAtoms(good_mol) + return good_mol -def get_and_align(new_smile, reference_mol): - fitfs = oechem.oemolistream() - fitfs.SetFormat(oechem.OEFormat_SMI) - fitfs.openstring(new_smile) - - refmol = oechem.OEMol(reference_mol) - - omegaOpts = oeomega.OEOmegaOptions(oeomega.OEOmegaSampling_Pose) - omegaOpts.SetStrictAtomTypes(False) - omegaOpts.SetSampleHydrogens(True) - omegaOpts.SetMaxSearchTime(20) - omegaOpts.SetFixDeleteH(True) - omega = oeomega.OEOmega(omegaOpts) - - options = oeshape.OEROCSOptions() - overlayoptions = oeshape.OEOverlayOptions() - overlayoptions.SetOverlapFunc(oeshape.OEOverlapFunc(oeshape.OEAnalyticShapeFunc(), oeshape.OEAnalyticColorFunc())) - options.SetOverlayOptions(overlayoptions) - options.SetNumBestHits(10) - options.SetConfsPerHit(1) - options.SetMaxHits(1000) - rocs = oeshape.OEROCS(options) - - for fitmol in fitfs.GetOEMols(): - for enantiomer in oeomega.OEFlipper(fitmol.GetActive(), 3, True): - enantiomer = oechem.OEMol(enantiomer) - ret_code = omega.Build(enantiomer) - if ret_code != oeomega.OEOmegaReturnCode_Success: - pass - else: - rocs.AddMolecule(oechem.OEMol(enantiomer)) - - for res in rocs.Overlay(refmol): - outmol = oechem.OEMol(res.GetOverlayConf()) - good_mol = oechem.OEMol(outmol) - oechem.OEAddExplicitHydrogens(good_mol) - oechem.OEClearSDData(good_mol) - oeshape.OEDeleteCompressedColorAtoms(good_mol) - oeshape.OEClearCachedSelfColor(good_mol) - oeshape.OEClearCachedSelfShape(good_mol) - oeshape.OERemoveColorAtoms(good_mol) - return good_mol - - return None + return None def filter_smiles(smis): + ''' + :param smis: list of smiles + :return: (oe graph mols, smiles) + ''' ims = oechem.oemolistream() ims.SetFormat(oechem.OEFormat_SMI) smiles = "\n".join(list(smis)) @@ -140,59 +154,72 @@ def filter_smiles(smis): return [smis[i] for i in goods], actions -class LigandTransformSpace: +class MoleculePiecewiseGrow: class Config(Config): def __init__(self, configs): - self.allow_removal = configs['allow_removal'] - self.allowed_ring_sizes = configs['allowed_ring_sizes'] - self.allow_no_modification = configs['allow_no_modification'] - self.allow_bonds_between_rings = configs['allow_bonds_between_rings'] + config_default = { + 'atoms' : ['C', 'O', "N", 'F', 'S', 'H', 'Br', 'Cl'], + 'allow_removal' : True, + 'allowed_ring_sizes' : [3, 4, 5, 6, 7, 8], + 'allow_no_modification' : True, + 'allow_bonds_between_rings' : False + } + config_default.update(configs) + self.atoms = set(config_default['atoms']) + self.allow_removal = config_default['allow_removal'] + self.allowed_ring_sizes = config_default['allowed_ring_sizes'] + self.allow_no_modification = config_default['allow_no_modification'] + self.allow_bonds_between_rings = config_default['allow_bonds_between_rings'] def get_obj(self): - return LigandTransformSpace(self) + return MoleculePiecewiseGrow(self) def __init__(self, config): self.config = config + self.aligner = RocsMolAligner() + - def setup(self, ligand): - self.start_smiles = Chem.MolFromMol2File(ligand) + def setup(self, starting_ligand_file): + self.start_smiles = Chem.MolFromMol2File(starting_ligand_file) if np.abs(Chem.GetFormalCharge(self.start_smiles) - int(Chem.GetFormalCharge(self.start_smiles))) != 0: print("NONINTEGRAL START CHARGE", Chem.GetFormalCharge(self.start_smiles)) Chem.SanitizeMol(self.start_smiles) Chem.AssignStereochemistry(self.start_smiles, cleanIt=True, force=True) mol = oechem.OEMol() - ifs = oechem.oemolistream(ligand) + ifs = oechem.oemolistream(starting_ligand_file) oechem.OEReadMolecule(ifs, mol) self.mol_aligner = mol ifs.close() - self.mol = molecules.Molecule({'C', 'O', "N", 'F', 'S', 'H', 'Br', 'Cl'}, self.start_smiles, + self.mol = molecules.Molecule(self.config.atoms, self.start_smiles, allow_removal=self.config.allow_removal, allow_no_modification=self.config.allow_no_modification, allow_bonds_between_rings=self.config.allow_no_modification, allowed_ring_sizes=self.config.allowed_ring_sizes, max_steps=100) self.mol.initialize() - def get_new_action_set(self): + def get_new_action_set(self, aligner=None): + if aligner is not None: + self.set_mole_aligner(aligner) actions = list(self.mol.get_valid_actions()) - actions, gsmis = filter_smiles(actions) - return actions, gsmis + original_smiles, oeclean_smiles = filter_smiles(actions) + return original_smiles, oeclean_smiles def apply_action(self, mol, action): - res = self.mol.step(action) + _ = self.mol.step(action) self.mol_aligner = oechem.OEMol(mol) + self.aligner.update_reference_mol(mol) - def update_mol_aligneer(self, oemol): + def set_mole_aligner(self, oemol): self.mol_aligner = oechem.OEMol(oemol) + self.aligner.update_reference_mol(oemol) - def get_aligned_action(self, actions, gsmis): - gs = gsmis - action = actions - new_mol = get_and_align(gs, self.mol_aligner) - - return new_mol, oechem.OEMol(new_mol), gs, action + def get_aligned_action(self, original_smiles, oe_smiles): + new_mol = self.aligner(oe_smiles) + return new_mol, oechem.OEMol(new_mol), oe_smiles, original_smiles def get_gym_space(self): + #TODO return spaces.Discrete(2) diff --git a/rlmm/environment/obsmethods.py b/rlmm/environment/obsmethods.py index d4d9303..5826ba3 100644 --- a/rlmm/environment/obsmethods.py +++ b/rlmm/environment/obsmethods.py @@ -10,6 +10,35 @@ from rlmm.utils.config import Config +class PDBFile(ABC): + class Config(Config): + def __init__(self, config_dict): + pass + + def get_obj(self): + return CoordinatePCA(self) + + def __init__(self, obs_config: Config): + """ + """ + super().__init__(obs_config) + + @abstractmethod + def from_simulation(self, simulation): + """ + + :param simulation: + """ + pass + + @abstractmethod + def __call__(self, simulation): + """ + + """ + simulation.get_pdb("test.pdb") + return "test.pdb" + class AbstractObsMethod(ABC): def __init__(self, obs_config: Config): @@ -56,7 +85,7 @@ def from_simulation(self, simulation): """ return self(simulation.get_coordinates()) - def __call__(self, coordinates): + def __call__(self, simulation): """ :param coordinates: image of PCA plot as a numpy array in np.float32 @@ -66,9 +95,10 @@ def __call__(self, coordinates): from matplotlib import pyplot as plt import io from PIL import Image + coords = simulation.get_coordinates() pca = PCA(2) - fit = pca.fit_transform(coordinates) + fit = pca.fit_transform(coords) plt.scatter(fit[:, 0], fit[:, 1]) buf = io.BytesIO() plt.savefig(buf, format='png') diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index 81a5cdf..09defcb 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -8,27 +8,9 @@ from simtk.openmm import app import sys from rlmm.utils.config import Config +from rlmm.utils.loggers import make_message_writer -def make_message_writer(verbose, class_name): - class MessageWriter(object): - def __init__(self, method_name): - self.class_name = class_name - self.verbose = verbose - self.method_name = method_name - - def log(self, *args, **kwargs): - if self.verbose: - print("[{}:{}]".format(self.class_name, self.method_name), *args, **kwargs) - - def __enter__(self): - self.log("Entering") - return self - - def __exit__(self, *args, **kwargs): - self.log("Exiting") - - return MessageWriter class OpenMMEnv(gym.Env): @@ -37,30 +19,34 @@ class OpenMMEnv(gym.Env): class Config(Config): def __init__(self, configs): + self.openmmWrapper = None + self.actions = None + self.obsmethods = None + self.systemloader = None self.__dict__.update(configs) - def __init__(self, config_: Config, sim_steps, samples_per_step=60, movie_frames=60, verbose=True): - self.logger = make_message_writer(verbose, self.__class__.__name__) + def __init__(self, config_: Config, ): + self.config = config_ + + self.logger = make_message_writer(self.config.verbose, self.__class__.__name__) with self.logger("__init__"): gym.Env.__init__(self) - self.config = config_ - self.sim_steps = sim_steps - self.movie_sample = int(samples_per_step / movie_frames) + self.sim_steps = self.config.sim_steps + self.movie_sample = int(self.config.samples_per_step / self.config.movie_frames) self.systemloader = self.config.systemloader.get_obj() - self.samples_per_step = samples_per_step + self.samples_per_step = self.config.samples_per_step self.obs_processor = self.config.obsmethods.get_obj() self.action = self.config.actions.get_obj() self.action_space = self.action.get_gym_space() self.observation_space = self.setup_observation_space() self.out_number = 0 - self.verbose = verbose + self.verbose = self.config.verbose self.data = {'mmgbsa': [], 'docking_scores': [0], 'pose_scores': [0], - 'actions': [self.systemloader.config.ligand_smiles] + 'actions': [self.systemloader.inital_ligand_smiles] } - self.reset() def setup_action_space(self): with self.logger("setup_action_space") as logger: @@ -74,8 +60,7 @@ def setup_observation_space(self): def get_obs(self): with self.logger("setup_observation_space") as logger: - coords = self.openmm_simulation.get_coordinates() - out = self.obs_processor(coords) + out = self.obs_processor(self.openmm_simulation) return out def subsample(self, enthalpies): @@ -85,7 +70,6 @@ def subsample(self, enthalpies): No output -- it modifies the lists directly """ for phase in enthalpies: - # Use automatic equilibration detection and pymbar.timeseries to subsample [t0, g, Neff_max] = timeseries.detectEquilibration(enthalpies[phase]) enthalpies[phase] = enthalpies[phase][t0:] indices = timeseries.subsampleCorrelatedData(enthalpies[phase], g=g) @@ -101,13 +85,10 @@ def mmgbsa(self, enthalpies): DeltaH = dict() varDeltaH = dict() errDeltaH = dict() - # TODO: it calculates standard error rather than variance for phase in enthalpies: DeltaH[phase] = enthalpies[phase].mean() varDeltaH[phase] = enthalpies[phase].std() ** 2 errDeltaH[phase] = varDeltaH[phase] / len(enthalpies[phase]) - - # TODO: Shouldn't have to use names? try: DeltaH['diff'] = 2 * DeltaH['complex'] except: diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 26142b1..3fa3980 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -9,6 +9,7 @@ from pdbfixer import PDBFixer from pymol import cmd, stored from simtk.openmm import app +from rlmm.utils.loggers import make_message_writer from rlmm.utils.config import Config @@ -57,37 +58,47 @@ class PDBLigandSystemBuilder(AbstractSystemLoader): class Config(Config): __slots__ = ['pdb_file_name', 'ligand_file_name'] + def update(self, k, v): + self.__dict__[k] = v + def __init__(self, config_dict): self.pdb_file_name = config_dict['pdb_file_name'] self.ligand_file_name = config_dict['ligand_file_name'] - self.ligand_smiles = config_dict['ligand_smiles'] + self.config_dict = config_dict def get_obj(self): return PDBLigandSystemBuilder(self) def __init__(self, config_: Config): - super().__init__(config_) self.config = config_ + self.logger = make_message_writer(self.config.verbose, self.__class__.__name__) + with self.logger("__init__") as logger: + super().__init__(config_) + + ofs = oechem.oemolistream(self.config.ligand_file_name) + oemol = oechem.OEMol() + oechem.OEReadMolecule(ofs, oemol) + ofs.close() + self.inital_ligand_smiles = oechem.OEMolToSmiles(oemol) + + fixer = PDBFixer(self.config.pdb_file_name) + fixer.removeHeterogens(keepWater=False) + fixer.findMissingResidues() + fixer.findNonstandardResidues() + fixer.replaceNonstandardResidues() + fixer.findMissingAtoms() + fixer.addMissingAtoms() + fixer.addMissingHydrogens(7.0) + + self.config.pdb_file_name = self.config.tempdir + "inital_fixed.pdb" + with open(self.config.pdb_file_name, 'w') as f: + app.PDBFile.writeFile(fixer.topology, fixer.positions, f) - fixer = PDBFixer(self.config.pdb_file_name) - fixer.removeHeterogens(keepWater=False) - fixer.findMissingResidues() - fixer.findNonstandardResidues() - fixer.replaceNonstandardResidues() - fixer.findMissingAtoms() - fixer.addMissingAtoms() - fixer.addMissingHydrogens(7.0) - - self.config.pdb_file_name = self.config.pdb_file_name.split(".")[0] + "_fixed.pdb" - with open(self.config.pdb_file_name, 'w') as f: - app.PDBFile.writeFile(fixer.topology, fixer.positions, f) - - cmd.reinitialize() - cmd.load(self.config.pdb_file_name) - cmd.load(self.config.ligand_file_name, "UNL") - cmd.do("alter UNL, resn='UNL'") - self.config.pdb_file_name = self.config.pdb_file_name.split(".")[0] + "_com.pdb" - cmd.do("save {}".format(self.config.pdb_file_name)) + cmd.reinitialize() + cmd.load(self.config.pdb_file_name) + cmd.load(self.config.ligand_file_name, "UNL") + cmd.do("alter UNL, resn='UNL'") + cmd.do("save {}".format(self.config.pdb_file_name)) def get_mobile(self): return len(self.pdb.positions) @@ -110,11 +121,8 @@ def __setup_system_ex(self, oemol=None, lig_mol=None): self.topology, self.positions = modeller.topology, modeller.positions def __setup_system_im(self, oemol=None, lig_mol=None): - - import subprocess with tempfile.TemporaryDirectory() as dirpath: - app.Modeller(self.topology, self.positions) with open(f'{dirpath}/apo.pdb', 'w') as f: app.PDBFile.writeFile(self.get_topology(), @@ -154,15 +162,14 @@ def __setup_system_im(self, oemol=None, lig_mol=None): cmd.save(f'{dirpath}/apo.pdb') with working_directory(dirpath): - # print(os.listdir()) - subprocess.check_output( + subprocess.run( f'antechamber -i lig.pdb -fi pdb -o lig.mol2 -fo mol2 -pf y -an y -a charged.mol2 -fa mol2 -ao crg', - shell=True) - subprocess.check_output(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod', shell=True) + shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) + subprocess.run(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod', shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) try: - subprocess.check_output(f'pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry', shell=True) + subprocess.run(f'pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry', shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) except subprocess.CalledProcessError as e: - # print(e.output.decode("UTF-8")) + print("Known bug, pdb4amber returns error when there was no error", e.output) pass # Wrap tleap @@ -195,10 +202,6 @@ def get_system(self, params, explict=False): :return: """ self.params = params - self.params['removeCMMotion'] = True - self.params['rigidWater'] = True - self.params['implicitSolvent'] = app.GBn2 - self.params['ewaldErrorTolerance'] = 0.0005 self.pdb = app.PDBFile(self.config.pdb_file_name) # print("LOADING", self.config.pdb_file_name) @@ -209,33 +212,26 @@ def get_system(self, params, explict=False): else: self.__setup_system_ex(lig_mol=self.config.ligand_file_name) - return self.system def reload_system(self, ln, smis, old_pdb, is_oe_already=False, explict=False): - self.params['rigidWater'] = True - self.params['removeCMMotion'] = True - self.params['implicitSolvent'] = app.GBn2 - self.params['ewaldErrorTolerance'] = 0.0005 - - ofs = oechem.oemolostream("test2.sdf") - oechem.OEWriteMolecule(ofs, smis) - ofs.close() - - cmd.reinitialize() - cmd.load(old_pdb) - cmd.do("remove not polymer") - cmd.load('test2.sdf', 'UNL') - cmd.do("alter UNL, resn='UNL'") - self.config.pdb_file_name = self.config.pdb_file_name.split(".")[0] + "_com.pdb" - cmd.do("save {}".format(self.config.pdb_file_name)) + with tempfile.TemporaryDirectory() as dirpath: + ofs = oechem.oemolostream("{}/newlig.sdf".format(dirpath)) + oechem.OEWriteMolecule(ofs, smis) + ofs.close() + + cmd.reinitialize() + cmd.load(old_pdb) + cmd.do("remove not polymer") + cmd.load("{}/newlig.sdf".format(dirpath), 'UNL') + cmd.do("alter UNL, resn='UNL'") + self.config.pdb_file_name = self.config.tempdir + "reloaded.pdb" + cmd.do("save {}".format(self.config.pdb_file_name)) self.pdb = app.PDBFile(self.config.pdb_file_name) self.topology, self.positions = self.pdb.topology, self.pdb.positions self.mol = Molecule.from_openeye(smis, allow_undefined_stereo=True) - if not explict: - self.__setup_system_im(oemol=smis) - else: - self.__setup_system_ex(oemol=smis) + self.__setup_system_im(oemol=smis) + return self.system def get_selection_ids(self, select_cmd): diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 50314b2..d7884a3 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -1,12 +1,14 @@ -from openeye import oechem, oedocking, oeshape, oeomega, oemolprop -import numpy as np import subprocess +from itertools import combinations +import numpy as np +from openeye import oechem, oedocking, oemedchem from simtk import unit class FastRocsPolicy: - def __init__(self, env, header='python /vol/ml/aclyde/fastrocs/ShapeDatabaseClient.py dgx1:8080', hits=100, step_size=3.5, orig_pdb=None): + def __init__(self, env, header='python /vol/ml/aclyde/fastrocs/ShapeDatabaseClient.py dgx1:8080', hits=100, + step_size=3.5, orig_pdb=None): self.env = env self.header = header self.hits = hits @@ -31,12 +33,11 @@ def __init__(self, env, header='python /vol/ml/aclyde/fastrocs/ShapeDatabaseClie self.start_dobj.Initialize(self.start_receptor) self.store = [(self.start_receptor, self.start_dobj)] - - def getscores(self,actions, gsmis, prot, ligand, num_returns = 10, return_docked_pose=False): + def getscores(self, actions, gsmis, prot, ligand, num_returns=10, return_docked_pose=False): if num_returns <= 0: - num_returns = len(actions)-1 + num_returns = len(actions) - 1 print("Action space is ", len(actions)) - idxs = list(range(min(num_returns,len(actions) - 1))) + idxs = list(range(min(num_returns, len(actions) - 1))) protein = oechem.OEMol(prot) receptor = oechem.OEGraphMol() @@ -52,7 +53,7 @@ def getscores(self,actions, gsmis, prot, ligand, num_returns = 10, return_docked dockobj.DockMultiConformerMolecule(dockedpose, new_mol, 1) ds = dockedpose.GetEnergy() ps = dockobj.ScoreLigand(new_mol) - ds2=[ds] + ds2 = [ds] for _, dobj in self.store: dockedpose2 = oechem.OEMol() newmol2 = oechem.OEMol(new_mol) @@ -61,7 +62,7 @@ def getscores(self,actions, gsmis, prot, ligand, num_returns = 10, return_docked ds2 = np.clip(ds2 + [ps], None, 0) ds2avg = np.mean(ds2) - print("SCORE",ds2avg,ds ,ps ,ds2) + print("SCORE", ds2avg, ds, ps, ds2) if return_docked_pose: new_mol = oechem.OEMol(dockedpose) @@ -98,7 +99,7 @@ def choose_action(self): subprocess.run(self.header + " rocs.sdf rocshits.sdf " + str(int(self.hits)), shell=True) ifs = oechem.oemolistream('rocshits.sdf') mols = [] - smiles=[] + smiles = [] for mol in ifs.GetOEMols(): mols.append(oechem.OEMol(mol)) smi = oechem.OEMolToSmiles(mol) @@ -115,7 +116,9 @@ def choose_action(self): try: new_mol, new_mol2, gs, action = data[idx] self.env.systemloader.reload_system(gs, new_mol, "test.pdb") - self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, ln=self.env.systemloader, stepSize=self.step_size * unit.femtoseconds) + self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, + ln=self.env.systemloader, + stepSize=self.step_size * unit.femtoseconds) not_worked = False except Exception as e: @@ -126,19 +129,20 @@ def choose_action(self): idx = idxs.pop(0) return new_mol2, action + class RandomPolicy: def __init__(self, env, return_docked_pose=False, num_returns=-1, step_size=3.5): - self.return_docked_pose= return_docked_pose + self.return_docked_pose = return_docked_pose self.num_returns = num_returns self.env = env self.step_size = step_size - def getscores(self,actions, gsmis, prot, num_returns = 10, return_docked_pose=False): + def getscores(self, actions, gsmis, prot, num_returns=10, return_docked_pose=False): if num_returns <= 0: - num_returns = len(actions)-1 + num_returns = len(actions) - 1 print("Action space is ", len(actions)) - idxs = list(np.random.choice(len(actions), min(num_returns,len(actions) - 1), replace=False).flatten()) + idxs = list(np.random.choice(len(actions), min(num_returns, len(actions) - 1), replace=False).flatten()) data = [] for idx in idxs: @@ -165,7 +169,8 @@ def choose_action(self): self.env.action.update_mol_aligneer(lig) actions, gsmis = self.env.action.get_new_action_set() - data = self.getscores(actions, gsmis, prot, num_returns=self.num_returns, return_docked_pose=self.return_docked_pose) + data = self.getscores(actions, gsmis, prot, num_returns=self.num_returns, + return_docked_pose=self.return_docked_pose) not_worked = True idxs = list(range(len(data))) idx = idxs.pop(0) @@ -174,7 +179,10 @@ def choose_action(self): try: new_mol, new_mol2, gs, action = data[idx] self.env.systemloader.reload_system(gs, new_mol, "test.pdb") - self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, ln=self.env.systemloader, stepSize=self.step_size * unit.femtoseconds, prior_sim=self.env.openmm_simulation.simulation) + self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, + ln=self.env.systemloader, + stepSize=self.step_size * unit.femtoseconds, + prior_sim=self.env.openmm_simulation.simulation) not_worked = False except Exception as e: print(e) @@ -186,17 +194,114 @@ def choose_action(self): return new_mol2, action -class ExpertPolicy: +def get_mols_from_frags(this_smiles, old_smiles=None): + if old_smiles is None: + old_smiles = [] + fragfunc = GetFragmentationFunction() + mol = oechem.OEGraphMol() + oechem.OESmilesToMol(mol, this_smiles) + frags = [f for f in fragfunc(mol)] + len_frags = len(frags) + + for smile in old_smiles: + mol2 = oechem.OEGraphMol() + oechem.OESmilesToMol(mol2, smile) + frags += [f for f in fragfunc(mol2)] + + oechem.OEThrow.Info("%d number of fragments generated" % len(frags)) + + fragcombs = GetFragmentCombinations(mol, frags, frag_number=len_frags) + oechem.OEThrow.Info("%d number of fragment combinations generated" % len(fragcombs)) + + smiles = set() + for frag in fragcombs: + if oechem.OEDetermineComponents(frag)[0] == 1: + smiles = smiles.union(oechem.OEMolToSmiles(frag)) + return smiles + +def IsAdjacentAtomBondSets(fragA, fragB): + for atomA in fragA.GetAtoms(): + for atomB in fragB.GetAtoms(): + if atomA.GetBond(atomB) is not None: + return True + return False + +def IsAdjacentAtomBondSetCombination(fraglist): + parts = [0] * len(fraglist) + nrparts = 0 + for idx, frag in enumerate(fraglist): + if parts[idx] != 0: + continue + nrparts += 1 + parts[idx] = nrparts + TraverseFragments(frag, fraglist, parts, nrparts) + return (nrparts == 1) + +def TraverseFragments(actfrag, fraglist, parts, nrparts): + for idx, frag in enumerate(fraglist): + if parts[idx] != 0: + continue + if not IsAdjacentAtomBondSets(actfrag, frag): + continue + parts[idx] = nrparts + TraverseFragments(frag, fraglist, parts, nrparts) + +def CombineAndConnectAtomBondSets(fraglist): + combined = oechem.OEAtomBondSet() + for frag in fraglist: + for atom in frag.GetAtoms(): + combined.AddAtom(atom) + for bond in frag.GetBonds(): + combined.AddBond(bond) + for atomA in combined.GetAtoms(): + for atomB in combined.GetAtoms(): + if atomA.GetIdx() < atomB.GetIdx(): + continue + bond = atomA.GetBond(atomB) + if bond is None: + continue + if combined.HasBond(bond): + continue + combined.AddBond(bond) + return combined + +def GetFragmentationFunction(): + return oemedchem.OEGetFuncGroupFragments + +def GetFragmentAtomBondSetCombinations(mol, fraglist, desired_len): + fragcombs = [] + nrfrags = len(fraglist) + for n in range(max(desired_len - 3, 0), min(desired_len + 3, nrfrags)): + for fragcomb in combinations(fraglist, n): + frag = CombineAndConnectAtomBondSets(fragcomb) + fragcombs.append(frag) + return fragcombs + + +def GetFragmentCombinations(mol, fraglist, frag_number): + fragments = [] + fragcombs = GetFragmentAtomBondSetCombinations(mol, fraglist, frag_number) + for f in fragcombs: + fragatompred = oechem.OEIsAtomMember(f.GetAtoms()) + fragbondpred = oechem.OEIsBondMember(f.GetBonds()) + fragment = oechem.OEGraphMol() + adjustHCount = True + oechem.OESubsetMol(fragment, mol, fragatompred, fragbondpred, adjustHCount) + fragments.append(fragment) + return fragments + + +class ExpertFragPolicy: def __init__(self, env, return_docked_pose=False, num_returns=-1, step_size=3.5, orig_pdb=None): - self.return_docked_pose= return_docked_pose + self.return_docked_pose = return_docked_pose self.num_returns = num_returns self.env = env self.step_size = step_size - self.orig_pdb= orig_pdb + self.orig_pdb = orig_pdb self.start_dobj = None - self.start_receptor=None + self.start_receptor = None if self.orig_pdb is not None: pdb = oechem.OEMol() prot = oechem.OEMol() @@ -210,16 +315,144 @@ def __init__(self, env, return_docked_pose=False, num_returns=-1, step_size=3.5, print("crap") self.start_receptor = oechem.OEGraphMol() oedocking.OEMakeReceptor(self.start_receptor, prot, lig) - self.start_dobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) + self.start_dobj = oedocking.OEDock(oedocking.OEDockMethod_Hybrid) self.start_dobj.Initialize(self.start_receptor) + def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pose=False, new_dobj=None): + if num_returns <= 0: + num_returns = len(actions) - 1 + print("Action space is ", len(actions)) + idxs = list(np.random.choice(len(actions), min(num_returns, len(actions) - 1), replace=False).flatten()) + + if new_dobj is None: + protein = oechem.OEMol(prot) + receptor = oechem.OEGraphMol() + oedocking.OEMakeReceptor(receptor, protein, lig) + dockobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) + dockobj.Initialize(receptor) + else: + receptor, dockobj = new_dobj + pscores = [] + + scores = [] + data = [] + for idx in idxs: + try: + new_mol, new_mol2, gs, action = self.env.action.get_aligned_action(actions[idx], gsmis[idx]) + dockedpose = oechem.OEMol() + dockobj.DockMultiConformerMolecule(dockedpose, new_mol, 1) + ds = dockedpose.GetEnergy() + ps = dockobj.ScoreLigand(new_mol) + ds2 = None + if self.start_dobj is not None: + dockedpose2 = oechem.OEMol() + newmol2 = oechem.OEMol(new_mol) + self.start_dobj.DockMultiConformerMolecule(dockedpose2, newmol2, 1) + ds2 = dockedpose2.GetEnergy() + print("SCORE", ds, ps, ds2) + if return_docked_pose: + new_mol = oechem.OEMol(dockedpose) + new_mol2 = oechem.OEMol(dockedpose) + + if ps < 100: + scores.append(ps) + data.append((new_mol, new_mol2, gs, action)) + pscores.append(ps) + except: + continue + order = np.argsort(scores) + self.env.data['docking_scores'].append(scores) + self.env.data['pose_scores'].append(pscores) + data = [data[i] for i in order] + return data - def getscores(self,actions, gsmis, prot, lig, num_returns = 10, return_docked_pose=False): + def get_expert_frag(self, lig, prot): + protein = oechem.OEMol(prot) + receptor = oechem.OEGraphMol() + oedocking.OEMakeReceptor(receptor, protein, lig) + dockobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) + dockobj.Initialize(receptor) + + def choose_action(self): + + self.env.openmm_simulation.get_pdb("test.pdb") + pdb = oechem.OEMol() + prot = oechem.OEMol() + lig = oechem.OEMol() + wat = oechem.OEGraphMol() + other = oechem.OEGraphMol() + ifs = oechem.oemolistream("test.pdb") + oechem.OEReadMolecule(ifs, pdb) + ifs.close() + if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): + print("crap") + exit() + + self.env.action.update_mol_aligneer(lig) + actions = get_mols_from_frags(this_smiles=oechem.OEMolToSmiles(lig)) + actions, gsmis = self.env.action.get_new_action_set(actions) + actions2, gsmis2 = self.env.action.get_new_action_set() + actions += actions2 + gsmis += gsmis2 + print(len(actions), len(actions2)) + data = self.getscores(actions, gsmis, prot, lig, num_returns=self.num_returns, + return_docked_pose=self.return_docked_pose) + not_worked = True + idxs = list(range(len(data))) + idx = idxs.pop(0) + counter = 0 + while not_worked: + try: + new_mol, new_mol2, gs, action = data[idx] + self.env.systemloader.reload_system(gs, new_mol, "test.pdb") + self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, + ln=self.env.systemloader, + stepSize=self.step_size * unit.femtoseconds) + not_worked = False + except Exception as e: + print(e) + if len(idxs) == 0: + print("mega fail") + exit() + idx = idxs.pop(0) + self.env.action.apply_action(new_mol2, action) + + return new_mol2, action + + +class ExpertPolicy: + + def __init__(self, env, return_docked_pose=False, num_returns=-1, step_size=3.5, orig_pdb=None): + self.return_docked_pose = return_docked_pose + self.num_returns = num_returns + self.env = env + self.step_size = step_size + + self.orig_pdb = orig_pdb + self.start_dobj = None + self.start_receptor = None + if self.orig_pdb is not None: + pdb = oechem.OEMol() + prot = oechem.OEMol() + lig = oechem.OEMol() + wat = oechem.OEGraphMol() + other = oechem.OEGraphMol() + ifs = oechem.oemolistream(self.orig_pdb) + oechem.OEReadMolecule(ifs, pdb) + ifs.close() + if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): + print("crap") + self.start_receptor = oechem.OEGraphMol() + oedocking.OEMakeReceptor(self.start_receptor, prot, lig) + self.start_dobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) + self.start_dobj.Initialize(self.start_receptor) + + def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pose=False): if num_returns <= 0: - num_returns = len(actions)-1 + num_returns = len(actions) - 1 print("Action space is ", len(actions)) - idxs = list(np.random.choice(len(actions), min(num_returns,len(actions) - 1), replace=False).flatten()) + idxs = list(np.random.choice(len(actions), min(num_returns, len(actions) - 1), replace=False).flatten()) protein = oechem.OEMol(prot) receptor = oechem.OEGraphMol() @@ -234,7 +467,7 @@ def getscores(self,actions, gsmis, prot, lig, num_returns = 10, return_docked_po try: new_mol, new_mol2, gs, action = self.env.action.get_aligned_action(actions[idx], gsmis[idx]) dockedpose = oechem.OEMol() - dockobj.DockMultiConformerMolecule(dockedpose, new_mol,1) + dockobj.DockMultiConformerMolecule(dockedpose, new_mol, 1) ds = dockedpose.GetEnergy() ps = dockobj.ScoreLigand(new_mol) ds2 = None @@ -276,9 +509,8 @@ def choose_action(self): print("crap") exit() - self.env.action.update_mol_aligneer(lig) - actions, gsmis = self.env.action.get_new_action_set() - data = self.getscores(actions, gsmis, prot, lig,num_returns=self.num_returns, return_docked_pose=self.return_docked_pose) + original_smiles, oeclean_smiles = self.env.action.get_new_action_set(aligner=lig) + data = self.getscores(original_smiles, oeclean_smiles, prot, lig, num_returns=self.num_returns, return_docked_pose=self.return_docked_pose) not_worked = True idxs = list(range(len(data))) idx = idxs.pop(0) @@ -287,7 +519,9 @@ def choose_action(self): try: new_mol, new_mol2, gs, action = data[idx] self.env.systemloader.reload_system(gs, new_mol, "test.pdb") - self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, ln=self.env.systemloader, stepSize=self.step_size * unit.femtoseconds) + self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, + ln=self.env.systemloader, + stepSize=self.step_size * unit.femtoseconds) not_worked = False except Exception as e: print(e) diff --git a/rlmm/tests/test_config.yaml b/rlmm/tests/test_config.yaml index 515d8f8..8528f2c 100644 --- a/rlmm/tests/test_config.yaml +++ b/rlmm/tests/test_config.yaml @@ -1,12 +1,18 @@ +env: + sim_steps: 1 + samples_per_step: 2 + movie_frames: 2 + verbose: True + tempdir : 'runs/' + systemloader: - module : PDBLigandSystemBuilder - pdb_file_name : 'rlmm/resources/jak2/receptor.pdb' - ligand_file_name : 'rlmm/resources/jak2/crystal_ligand.mol2' - - ligand_smiles : 'c1(c(c(cc(c1)c1c2nc(cnc2ccc1)c1cn(nc1)C1CCNCC1)F)CN1CCOCC1)F' - actions: - - module : LigandTransformSpace + - module : MoleculePiecewiseGrow + - atoms : ['C', 'O', "N", 'F', 'S', 'H', 'Br', 'Cl'] - allow_removal : True - allowed_ring_sizes : [3,4,5,6,7,8] - allow_no_modification : True @@ -31,16 +37,16 @@ openmmWrapper: 'integrator_params': { 'temperature': 300 * unit.kelvin, 'collision_rate': 1.0 / unit.picoseconds, - 'timestep': 2.0 * unit.femtoseconds + 'timestep': 1.0 * unit.femtoseconds }, 'integrator_setConstraintTolerance': 0.00001, 'platform_config' : { 'UseCpuPme' : 'false', 'Precision' : 'single', - 'DeterministicForces' : 'false', - 'UseBlockingSync' : 'false', - 'DeviceIndex' : "0" +# 'DeterministicForces' : 'false', +# 'UseBlockingSync' : 'false', +# 'DeviceIndex' : "0" }, - 'platform': mm.Platform.getPlatformByName('CUDA') + 'platform': mm.Platform.getPlatformByName('OpenCL') } diff --git a/rlmm/tests/test_env.py b/rlmm/tests/test_env.py index 565affb..3a4bd8b 100644 --- a/rlmm/tests/test_env.py +++ b/rlmm/tests/test_env.py @@ -6,20 +6,44 @@ # Import package, test suite, and other packages as needed # import rlmm.environment.openmmWrapper # import rlmm.environment.systemloader - +from datetime import datetime from rlmm.environment.openmmEnv import OpenMMEnv from rlmm.utils.config import Config -from rlmm.rl.Expert import ExpertPolicy,FastRocsPolicy, RandomPolicy +from rlmm.rl.Expert import ExpertPolicy,FastRocsPolicy, RandomPolicy,ExpertFragPolicy import pickle +import os + + def test_PDBLoader_get_mobile(): config = Config.load_yaml('rlmm/tests/test_config.yaml') env = OpenMMEnv(OpenMMEnv.Config(config.configs)) assert(644 == env.systemloader.get_mobile()) +def setup_temp_files(config): + try: + os.mkdir(config.configs['tempdir']) + except FileExistsError: + pass + if config.configs['tempdir'][-1] != '/': + config.configs['tempdir'] = config.configs['tempdir'] + "/" + config.configs['tempdir'] = config.configs['tempdir'] + "{}/".format( datetime.now().strftime("rlmm_%d_%m_%YT%H%M%S")) + try: + os.mkdir(config.configs['tempdir']) + except FileExistsError: + print("Somehow the directory already exists... exiting") + exit() + + for k ,v in config.configs.items(): + if k in ['actions', 'systemloader', 'openmmWrapper', 'obsmethods']: + for k_, v_ in config.configs.items(): + if k_ != k: + v.update(k_, v_) + + print("?",config.configs) + def test_load_test_system(): import logging import warnings - import os import shutil from openeye import oechem oechem.OEThrow.SetLevel(oechem.OEErrorLevel_Warning) @@ -32,9 +56,11 @@ def test_load_test_system(): warnings.filterwarnings("ignore") config = Config.load_yaml('rlmm/tests/test_config.yaml') - env = OpenMMEnv(OpenMMEnv.Config(config.configs), sim_steps=100, samples_per_step=360, movie_frames=120) - policy = FastRocsPolicy(env, hits=100, step_size=2.0, header='python /scratch/aclyde/fastrocs/ShapeDatabaseClient.py venti:8080', orig_pdb=config.configs['systemloader'].pdb_file_name) - + setup_temp_files(config) + shutil.copy('rlmm/tests/test_config.yaml', config.configs.tempdir + "config.yaml") + env = OpenMMEnv(OpenMMEnv.Config(config.configs)) + first_obs = env.reset() + policy = ExpertPolicy(env,num_returns=-1, step_size=1.0) energies = [] for i in range(100): choice = policy.choose_action() diff --git a/rlmm/utils/config.py b/rlmm/utils/config.py index 2628b49..6cd0ab7 100644 --- a/rlmm/utils/config.py +++ b/rlmm/utils/config.py @@ -11,11 +11,17 @@ def __init__(self, config_dict): self.configs = {} for k, v in config_dict.items(): + if k == 'env': + self.configs.update(v) + continue my_module = importlib.import_module('rlmm.environment.{}'.format(k)) clsmembers = inspect.getmembers(my_module, inspect.isclass) class_matches = (list(filter(lambda x: x[0] == v[0]['module'], clsmembers)))[0] self.configs[k] = class_matches[1].Config({k: v for d in v for k, v in d.items()}) + def update(self, k, v): + self.__dict__.update({k : v}) + # # Load from yaml, alternative constructor @classmethod def load_yaml(cls, file): diff --git a/rlmm/utils/loggers.py b/rlmm/utils/loggers.py new file mode 100644 index 0000000..ead8586 --- /dev/null +++ b/rlmm/utils/loggers.py @@ -0,0 +1,19 @@ +def make_message_writer(verbose, class_name): + class MessageWriter(object): + def __init__(self, method_name): + self.class_name = class_name + self.verbose = verbose + self.method_name = method_name + + def log(self, *args, **kwargs): + if self.verbose: + print("[{}:{}]".format(self.class_name, self.method_name), *args, **kwargs) + + def __enter__(self): + self.log("Entering") + return self + + def __exit__(self, *args, **kwargs): + self.log("Exiting") + + return MessageWriter \ No newline at end of file From 71ba51b62afc2fd44ca1874ddb985c810198c4c5 Mon Sep 17 00:00:00 2001 From: Austin Date: Wed, 13 May 2020 15:24:39 -0500 Subject: [PATCH 014/271] added yaml --- dgxenv.yaml | 262 ++++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 262 insertions(+) create mode 100644 dgxenv.yaml diff --git a/dgxenv.yaml b/dgxenv.yaml new file mode 100644 index 0000000..4a5c626 --- /dev/null +++ b/dgxenv.yaml @@ -0,0 +1,262 @@ +name: rlmmdev +channels: + - omnia-dev + - openeye + - acellera + - schrodinger + - omnia + - conda-forge + - defaults +dependencies: + - _libgcc_mutex=0.1=conda_forge + - _openmp_mutex=4.5=1_llvm + - alabaster=0.7.12=py36_0 + - ambertools=18.0=0 + - apbs=1.5=h14c3975_3 + - asn1crypto=1.3.0=py36_0 + - attrs=19.3.0=py_0 + - babel=2.8.0=py_0 + - backcall=0.1.0=py36_0 + - blas=2.16=openblas + - bleach=3.1.4=py_0 + - blosc=1.18.1=he1b5a44_0 + - boost=1.70.0=py36h9de70de_1 + - boost-cpp=1.70.0=h8e57a91_2 + - brotlipy=0.7.0=py36h8c4c3a4_1000 + - bson=0.5.9=py_0 + - bzip2=1.0.8=h7b6447c_0 + - ca-certificates=2020.4.5.1=hecc5488_0 + - cairo=1.16.0=hcf35c78_1003 + - certifi=2020.4.5.1=py36_0 + - cffi=1.14.0=py36h2e261b9_0 + - cftime=1.1.2=py36heb32a55_0 + - chardet=3.0.4=py36_1003 + - click=7.1.1=py_0 + - codecov=2.0.15=py_1 + - coverage=5.1=py36h8c4c3a4_0 + - cryptography=2.8=py36h1ba5d50_0 + - curl=7.69.1=h33f0ec9_0 + - cycler=0.10.0=py36_0 + - cython=0.29.16=py36h831f99a_0 + - dbus=1.13.6=hb2f20db_0 + - decorator=4.4.2=py_0 + - defusedxml=0.6.0=py_0 + - docutils=0.16=py36_0 + - entrypoints=0.3=py36_0 + - expat=2.2.9=he1b5a44_2 + - fftw=3.3.8=h7b6447c_3 + - fftw3f=3.3.4=2 + - flask=1.1.2=py_0 + - fontconfig=2.13.1=h86ecdb6_1001 + - freemol=1.158=py36_1 + - freetype=2.10.1=he06d7ca_0 + - gettext=0.19.8.1=hd7bead4_3 + - glew=2.1.0=he1b5a44_0 + - glib=2.64.2=h6f030ca_0 + - gst-plugins-base=1.14.5=h0935bb2_2 + - gstreamer=1.14.5=h36ae1b5_2 + - h5py=2.10.0=nompi_py36h513d04c_102 + - hdf4=4.2.13=h3ca952b_2 + - hdf5=1.10.5=nompi_h3c11f04_1104 + - htmd-pdb2pqr=2.1.1+htmd.9=py_0 + - icu=64.2=he1b5a44_1 + - idna=2.9=py_1 + - imagesize=1.2.0=py_0 + - importlib-metadata=1.6.0=py36h9f0ad1d_0 + - importlib_metadata=1.6.0=0 + - ipykernel=5.2.0=py36h95af2a2_1 + - ipython=7.13.0=py36h5ca1d4c_0 + - ipython_genutils=0.2.0=py36_0 + - itsdangerous=1.1.0=py36_0 + - jedi=0.17.0=py36_0 + - jinja2=2.11.2=py_0 + - jpeg=9c=h14c3975_1001 + - jsonschema=3.2.0=py36_0 + - jupyter_client=6.1.3=py_0 + - jupyter_core=4.6.3=py36_0 + - kiwisolver=1.2.0=py36hfd86e86_0 + - krb5=1.17.1=h173b8e3_0 + - latexcodec=1.0.1=py36_0 + - ld_impl_linux-64=2.33.1=h53a641e_7 + - libblas=3.8.0=16_openblas + - libcblas=3.8.0=16_openblas + - libclang=9.0.1=default_hde54327_0 + - libcurl=7.69.1=hf7181ac_0 + - libcxx=9.0.1=1 + - libcxxabi=9.0.1=1 + - libedit=3.1.20181209=hc058e9b_0 + - libffi=3.2.1=hd88cf55_4 + - libgcc=7.2.0=h69d50b8_2 + - libgcc-ng=9.2.0=h24d8f2e_2 + - libgfortran=3.0.0=1 + - libgfortran-ng=7.3.0=hdf63c60_0 + - libglu=9.0.0=hf484d3e_1 + - libiconv=1.15=h63c8f33_5 + - liblapack=3.8.0=16_openblas + - liblapacke=3.8.0=16_openblas + - libllvm9=9.0.1=he513fc3_1 + - libnetcdf=4.7.3=nompi_h9f9fd6a_101 + - libopenblas=0.3.9=h5ec1e0e_0 + - libpng=1.6.37=hbc83047_0 + - libpq=12.2=h20c2e04_0 + - libsodium=1.0.17=h516909a_0 + - libssh2=1.8.2=h1ba5d50_0 + - libstdcxx-ng=9.1.0=hdf63c60_0 + - libtiff=4.1.0=hc7e4089_6 + - libuuid=2.32.1=h14c3975_1000 + - libwebp-base=1.1.0=h516909a_3 + - libxcb=1.13=h1bed415_1 + - libxkbcommon=0.10.0=he1b5a44_0 + - libxml2=2.9.10=hee79883_0 + - libxslt=1.1.33=h31b3aaa_0 + - llvm-openmp=10.0.0=hc9558a2_0 + - lxml=4.5.0=py36hefd8a0e_0 + - lz4-c=1.9.2=he6710b0_0 + - lzo=2.10=h7b6447c_2 + - markupsafe=1.1.1=py36h7b6447c_0 + - matplotlib-base=3.2.1=py36hb8e4980_0 + - mdtraj=1.9.1=py36_0 + - mengine=1=h14c3975_1 + - mistune=0.8.4=py36h7b6447c_0 + - mock=4.0.2=py_0 + - more-itertools=8.2.0=py_0 + - mpeg_encode=1=h14c3975_1 + - mpiplus=v0.0.1=py36_1000 + - msgpack-python=1.0.0=py36hfd86e86_1 + - mtz2ccp4_px=1.0=h9ac9557_3 + - nbconvert=5.6.1=py36_0 + - nbformat=5.0.6=py_0 + - ncurses=6.2=he6710b0_1 + - netcdf-fortran=4.5.2=nompi_h09cde99_103 + - netcdf4=1.5.3=nompi_py36hd35fb8e_102 + - networkx=2.4=py_0 + - notebook=6.0.3=py36_0 + - nspr=4.20=hf484d3e_1000 + - nss=3.47=he751ad9_0 + - numexpr=2.7.1=py36h7ea95a0_0 + - numpy=1.18.1=py36h94c655d_0 + - numpy-base=1.18.1=py36h2f8d375_1 + - olefile=0.46=py36_0 + - openbabel=3.0.0=py36hdef5451_1 + - openeye-toolkits=2019.10.2=py36_0 + - openforcefield=0.6.0=py36_1 + - openforcefields=1.1.0=py36_0 + - openmm=7.5.0=py36_cuda102_0 + - openmmforcefields=0.7.1=py36_2 + - openmmtools=0.19.0=py36_1 + - openssl=1.1.1g=h7b6447c_0 + - oset=0.1.3=py36_1 + - packaging=20.1=py_0 + - pandoc=2.9.2.1=0 + - pandocfilters=1.4.2=py36_1 + - parso=0.7.0=py_0 + - pcre=8.44=he1b5a44_0 + - pdb2pqr=2.1.1=py36_1 + - pdbfixer=1.6=py36_0 + - perl=5.26.2=h14c3975_0 + - pexpect=4.8.0=py36_0 + - pickleshare=0.7.5=py36_0 + - pillow=7.1.1=py36h8328e55_0 + - pip=20.0.2=py36_3 + - pixman=0.38.0=h7b6447c_0 + - pluggy=0.12.0=py_0 + - pmw=2.0.1+3=py_3 + - prometheus_client=0.7.1=py_0 + - prompt-toolkit=3.0.5=py_0 + - prompt_toolkit=3.0.3=py_0 + - propka=3.1.0=py_0 + - ptyprocess=0.6.0=py36_0 + - py=1.8.1=py_0 + - pybtex=0.18=py36_0 + - pybtex-docutils=0.2.1=py36_1 + - pycairo=1.19.1=py36h4779a57_3 + - pycparser=2.20=py_0 + - pygments=2.6.1=py_0 + - pymbar=3.0.5=py36hc1659b7_0 + - pymol=2.3.5=py36h75f9260_0 + - pyopenssl=19.1.0=py36_0 + - pyparsing=2.4.7=py_0 + - pyqt=5.12.3=py36haa643ae_3 + - pyrsistent=0.16.0=py36h7b6447c_0 + - pysocks=1.7.1=py36_0 + - pytables=3.6.1=py36h9f153d1_1 + - pytest=5.4.1=py36_0 + - pytest-cov=2.8.1=py_0 + - python=3.6.10=hcf32534_1 + - python-dateutil=2.8.1=py_0 + - python_abi=3.6=1_cp36m + - pytz=2019.3=py_0 + - pyyaml=5.3.1=py36h8c4c3a4_0 + - pyzmq=18.1.1=py36he6710b0_0 + - qt=5.12.5=hd8c4c69_1 + - rdkit=2019.03.4=py36hb31dc5d_1 + - readline=8.0=h7b6447c_0 + - requests=2.23.0=py36_0 + - rigimol=1.3=2 + - scipy=1.4.1=py36habc2bb6_0 + - send2trash=1.5.0=py_0 + - setuptools=46.1.3=py36_0 + - six=1.14.0=py_1 + - smirnoff99frosst=1.1.0=py36_1 + - snowballstemmer=2.0.0=py_0 + - sphinx=3.0.3=py_0 + - sphinxcontrib-applehelp=1.0.2=py_0 + - sphinxcontrib-bibtex=0.3.2=py36_0 + - sphinxcontrib-devhelp=1.0.2=py_0 + - sphinxcontrib-htmlhelp=1.0.3=py_0 + - sphinxcontrib-jsmath=1.0.1=py_0 + - sphinxcontrib-qthelp=1.0.3=py_0 + - sphinxcontrib-serializinghtml=1.1.4=py_0 + - sqlite=3.31.1=h62c20be_1 + - terminado=0.8.3=py36_0 + - testpath=0.4.4=py_0 + - tinydb=3.15.2=py_0 + - tk=8.6.10=hed695b0_0 + - toml=0.10.0=py_0 + - tornado=6.0.4=py36h7b6447c_1 + - traitlets=4.3.3=py36_0 + - urllib3=1.25.9=py_0 + - wcwidth=0.1.9=py_0 + - webencodings=0.5.1=py36_1 + - werkzeug=1.0.1=py_0 + - wheel=0.34.2=py_1 + - xmltodict=0.12.0=py_0 + - xorg-kbproto=1.0.7=h14c3975_1002 + - xorg-libice=1.0.10=h516909a_0 + - xorg-libsm=1.2.3=h84519dc_1000 + - xorg-libx11=1.6.9=h516909a_0 + - xorg-libxext=1.3.4=h516909a_0 + - xorg-libxrender=0.9.10=h516909a_1002 + - xorg-renderproto=0.11.1=h14c3975_1002 + - xorg-xextproto=7.3.0=h14c3975_1002 + - xorg-xproto=7.0.31=h14c3975_1007 + - xz=5.2.5=h7b6447c_0 + - yaml=0.2.4=h516909a_0 + - zeromq=4.3.2=he1b5a44_2 + - zipp=3.1.0=py_0 + - zlib=1.2.11=h7b6447c_3 + - zstd=1.4.4=h0b5b093_3 + - pip: + - cloudpickle==1.3.0 + - future==0.18.2 + - gym==0.17.2 + - joblib==0.14.1 + - llvmlite==0.32.1 + - mmpbsa-py==16.0 + - moleculekit==0.3.0 + - numba==0.49.1 + - packmol-memgen==0.9.9a0 + - pandas==0.25.3 + - parmed==3.0.0+57.g74a84d30 + - pdb4amber==1.6.dev0 + - pyglet==1.5.0 + - pymsmt==18.0 + - pyqt5-sip==4.19.18 + - pyqtchart==5.12 + - pyqtwebengine==5.12.1 + - pytraj==2.0.3 + - sander==16.0 + - scikit-learn==0.22.2.post1 + - tqdm==4.46.0 + + From ac7fe2507852c3af3799ab74e7c3b3595581c6c6 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 13 May 2020 15:51:17 -0500 Subject: [PATCH 015/271] updated --- .gitignore | 4 +- rlmm/environment/openmmEnv.py | 18 +- rlmm/environment/systemloader.py | 204 +- rlmm/resources/jak2/crystal_ligand.mol2 | 143 + rlmm/resources/jak2/receptor.pdb | 82467 ++++++++++++++++++++++ rlmm/rl/Expert.py | 420 +- rlmm/tests/test_env.py | 7 +- 7 files changed, 82896 insertions(+), 367 deletions(-) create mode 100644 rlmm/resources/jak2/crystal_ligand.mol2 create mode 100644 rlmm/resources/jak2/receptor.pdb diff --git a/.gitignore b/.gitignore index e08538a..4426b9e 100644 --- a/.gitignore +++ b/.gitignore @@ -2,10 +2,10 @@ __pycache__/ *.py[cod] *$py.class - +.idea/ # C extensions *.so - +runs/ # Distribution / packaging .Python env/ diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index 09defcb..bbc255d 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -9,7 +9,7 @@ import sys from rlmm.utils.config import Config from rlmm.utils.loggers import make_message_writer - +import os @@ -41,10 +41,12 @@ def __init__(self, config_: Config, ): self.observation_space = self.setup_observation_space() self.out_number = 0 self.verbose = self.config.verbose - + os.mkdir(self.config.tempdir + "movie") self.data = {'mmgbsa': [], - 'docking_scores': [0], - 'pose_scores': [0], + 'dscores': [0], + 'pscores': [0], + 'iscores' : [0], + 'hscores' : [0], 'actions': [self.systemloader.inital_ligand_smiles] } @@ -108,7 +110,7 @@ def step(self, action, sim_steps=10): self.data['actions'].append(action) with self.logger("step") as logger: - self.openmm_simulation.get_pdb("rlmmtest/out_{}.pdb".format(self.out_number)) + self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 enthalpies = {'apo': np.zeros((self.samples_per_step)), @@ -126,7 +128,7 @@ def step(self, action, sim_steps=10): self.openmm_simulation.run(self.sim_steps) if i % self.movie_sample == 0: - self.openmm_simulation.get_pdb("rlmmtest/out_{}.pdb".format(self.out_number)) + self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 mmgbsa, err = self.mmgbsa(enthalpies) self.data['mmgbsa'].append((mmgbsa, err)) @@ -149,7 +151,7 @@ def reset(self): with self.logger("reset") as logger: self.action.setup(self.config.systemloader.ligand_file_name) self.openmm_simulation = self.config.openmmWrapper.get_obj(self.systemloader) - self.openmm_simulation.get_pdb("rlmmtest/out_{}.pdb".format(self.out_number)) + self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 enthalpies = {'apo': np.zeros((self.samples_per_step)), @@ -169,7 +171,7 @@ def reset(self): unit.kilojoule / unit.mole) self.openmm_simulation.run(self.sim_steps * 2) # 2777 if i % self.movie_sample == 0: - self.openmm_simulation.get_pdb("rlmmtest/out_{}.pdb".format(self.out_number)) + self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 pbar.close() mmgbsa, err = self.mmgbsa(enthalpies) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 3fa3980..cb5be2a 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -6,6 +6,8 @@ from openeye import oechem, oequacpac from openforcefield.topology import Molecule from openmmforcefields.generators import SystemGenerator +import subprocess +import os, contextlib, sys from pdbfixer import PDBFixer from pymol import cmd, stored from simtk.openmm import app @@ -93,12 +95,11 @@ def __init__(self, config_: Config): self.config.pdb_file_name = self.config.tempdir + "inital_fixed.pdb" with open(self.config.pdb_file_name, 'w') as f: app.PDBFile.writeFile(fixer.topology, fixer.positions, f) - cmd.reinitialize() cmd.load(self.config.pdb_file_name) cmd.load(self.config.ligand_file_name, "UNL") - cmd.do("alter UNL, resn='UNL'") - cmd.do("save {}".format(self.config.pdb_file_name)) + cmd.alter("UNL", "resn='UNL'") + cmd.save("{}".format(self.config.pdb_file_name)) def get_mobile(self): return len(self.pdb.positions) @@ -121,79 +122,80 @@ def __setup_system_ex(self, oemol=None, lig_mol=None): self.topology, self.positions = modeller.topology, modeller.positions def __setup_system_im(self, oemol=None, lig_mol=None): - import subprocess - with tempfile.TemporaryDirectory() as dirpath: - app.Modeller(self.topology, self.positions) - with open(f'{dirpath}/apo.pdb', 'w') as f: - app.PDBFile.writeFile(self.get_topology(), - self.get_positions(), - file=f, keepIds=True) - if lig_mol is not None and oemol is None: - cmd.reinitialize() - cmd.load(f'{dirpath}/apo.pdb') - cmd.do("remove polymer") - cmd.save(f'{dirpath}/lig.pdb') - ifs = oechem.oemolistream(f'{dirpath}/lig.pdb') - oemol = oechem.OEMol() - oechem.OEReadMolecule(ifs, oemol) - ifs.close() - ofs = oechem.oemolostream() - oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) - oechem.OEAddExplicitHydrogens(oemol) - if ofs.open(f'{dirpath}/charged.mol2'): - oechem.OEWriteMolecule(ofs, oemol) - ofs.close() - else: + with self.logger("__setup_system_im") as logger: + with tempfile.TemporaryDirectory() as dirpath: + app.Modeller(self.topology, self.positions) + with open(f'{dirpath}/apo.pdb', 'w') as f: + app.PDBFile.writeFile(self.get_topology(), + self.get_positions(), + file=f, keepIds=True) + + if lig_mol is not None and oemol is None: + cmd.reinitialize() + cmd.load(f'{dirpath}/apo.pdb') + cmd.remove("polymer") + cmd.save(f'{dirpath}/lig.pdb') + ifs = oechem.oemolistream(f'{dirpath}/lig.pdb') + oemol = oechem.OEMol() + oechem.OEReadMolecule(ifs, oemol) + ifs.close() + ofs = oechem.oemolostream() + oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) + oechem.OEAddExplicitHydrogens(oemol) + if ofs.open(f'{dirpath}/charged.mol2'): + oechem.OEWriteMolecule(ofs, oemol) + ofs.close() + else: + cmd.reinitialize() + cmd.load(f'{dirpath}/apo.pdb') + cmd.remove("polymer") + cmd.save(f'{dirpath}/lig.pdb') + ofs = oechem.oemolostream() + oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) + if ofs.open(f'{dirpath}/charged.mol2'): + oechem.OEWriteMolecule(ofs, oemol) + ofs.close() cmd.reinitialize() cmd.load(f'{dirpath}/apo.pdb') - cmd.do("remove polymer") - cmd.save(f'{dirpath}/lig.pdb') - ofs = oechem.oemolostream() - oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) - if ofs.open(f'{dirpath}/charged.mol2'): - oechem.OEWriteMolecule(ofs, oemol) - ofs.close() - - cmd.reinitialize() - cmd.load(f'{dirpath}/apo.pdb') - cmd.do("remove resn UNL or resn UNK") - cmd.do("remove not polymer") - cmd.do("remove hydrogens") - cmd.save(f'{dirpath}/apo.pdb') - - with working_directory(dirpath): - subprocess.run( - f'antechamber -i lig.pdb -fi pdb -o lig.mol2 -fo mol2 -pf y -an y -a charged.mol2 -fa mol2 -ao crg', - shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) - subprocess.run(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod', shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) - try: - subprocess.run(f'pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry', shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) - except subprocess.CalledProcessError as e: - print("Known bug, pdb4amber returns error when there was no error", e.output) - pass - - # Wrap tleap - with open(f'{dirpath}/leap.in', 'w+') as leap: - leap.write("source leaprc.protein.ff14SBonlysc\n") - leap.write("source leaprc.gaff\n") - leap.write("set default PBRadii mbondi3\n") - leap.write("rec = loadPDB apo_new.pdb # May need full filepath?\n") - leap.write("saveAmberParm rec apo.prmtop apo.inpcrd\n") - leap.write("lig = loadmol2 lig.mol2\n") - leap.write("loadAmberParams lig.frcmod\n") - leap.write("com = combine {rec lig}\n") - leap.write("saveAmberParm lig lig.prmtop lig.inpcrd\n") - leap.write("saveAmberParm com com.prmtop com.inpcrd\n") - leap.write("quit\n") - try: - subprocess.check_output(f'tleap -f leap.in', shell=True) - except subprocess.CalledProcessError as e: - pass - - prmtop = app.AmberPrmtopFile(f'com.prmtop') - inpcrd = app.AmberInpcrdFile(f'com.inpcrd') - self.system = prmtop.createSystem(**self.params) - self.topology, self.positions = prmtop.topology, inpcrd.positions + cmd.remove("resn UNL or resn UNK") + cmd.remove("not polymer") + cmd.remove("hydrogens") + cmd.save(f'{dirpath}/apo.pdb') + + with working_directory(dirpath): + subprocess.run( + f'antechamber -i lig.pdb -fi pdb -o lig.mol2 -fo mol2 -pf y -an y -a charged.mol2 -fa mol2 -ao crg', + shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) + subprocess.run(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod', shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) + try: + subprocess.run(f'pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry', shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) + except subprocess.CalledProcessError as e: + logger.log("Known bug, pdb4amber returns error when there was no error", e.output) + pass + + # Wrap tleap + with open(f'{dirpath}/leap.in', 'w+') as leap: + leap.write("source leaprc.protein.ff14SBonlysc\n") + leap.write("source leaprc.gaff\n") + leap.write("set default PBRadii mbondi3\n") + leap.write("rec = loadPDB apo_new.pdb # May need full filepath?\n") + leap.write("saveAmberParm rec apo.prmtop apo.inpcrd\n") + leap.write("lig = loadmol2 lig.mol2\n") + leap.write("loadAmberParams lig.frcmod\n") + leap.write("com = combine {rec lig}\n") + leap.write("saveAmberParm lig lig.prmtop lig.inpcrd\n") + leap.write("saveAmberParm com com.prmtop com.inpcrd\n") + leap.write("quit\n") + try: + subprocess.check_output(f'tleap -f leap.in', shell=True) + except subprocess.CalledProcessError as e: + logger.log("tleap error", e.output) + pass + + prmtop = app.AmberPrmtopFile(f'com.prmtop') + inpcrd = app.AmberInpcrdFile(f'com.inpcrd') + self.system = prmtop.createSystem(**self.params) + self.topology, self.positions = prmtop.topology, inpcrd.positions def get_system(self, params, explict=False): """ @@ -201,36 +203,37 @@ def get_system(self, params, explict=False): :param params: :return: """ - self.params = params - - self.pdb = app.PDBFile(self.config.pdb_file_name) - # print("LOADING", self.config.pdb_file_name) - self.topology, self.positions = self.pdb.topology, self.pdb.positions - # self.mol = Molecule.from_smiles(self.config.ligand_smiles) - if not explict: - self.__setup_system_im(lig_mol=self.config.ligand_file_name) - else: - self.__setup_system_ex(lig_mol=self.config.ligand_file_name) + with self.logger("get_system") as logger: + self.params = params + + logger.log("Loading inital system", self.config.pdb_file_name) + self.pdb = app.PDBFile(self.config.pdb_file_name) + self.topology, self.positions = self.pdb.topology, self.pdb.positions + if not explict: + self.__setup_system_im(lig_mol=self.config.ligand_file_name) + else: + self.__setup_system_ex(lig_mol=self.config.ligand_file_name) return self.system def reload_system(self, ln, smis, old_pdb, is_oe_already=False, explict=False): - with tempfile.TemporaryDirectory() as dirpath: - ofs = oechem.oemolostream("{}/newlig.sdf".format(dirpath)) - oechem.OEWriteMolecule(ofs, smis) - ofs.close() - - cmd.reinitialize() - cmd.load(old_pdb) - cmd.do("remove not polymer") - cmd.load("{}/newlig.sdf".format(dirpath), 'UNL') - cmd.do("alter UNL, resn='UNL'") - self.config.pdb_file_name = self.config.tempdir + "reloaded.pdb" - cmd.do("save {}".format(self.config.pdb_file_name)) - self.pdb = app.PDBFile(self.config.pdb_file_name) - self.topology, self.positions = self.pdb.topology, self.pdb.positions - self.mol = Molecule.from_openeye(smis, allow_undefined_stereo=True) - self.__setup_system_im(oemol=smis) + with self.logger("reload_system") as logger: + logger.log("Loading {} with new smiles {}".format(old_pdb, ln)) + with tempfile.TemporaryDirectory() as dirpath: + ofs = oechem.oemolostream("{}/newlig.sdf".format(dirpath)) + oechem.OEWriteMolecule(ofs, smis) + ofs.close() + cmd.reinitialize() + cmd.load(old_pdb) + cmd.remove("not polymer") + cmd.load("{}/newlig.sdf".format(dirpath), 'UNL') + cmd.alter("UNL", "resn='UNL'") + self.config.pdb_file_name = self.config.tempdir + "reloaded.pdb" + cmd.save("{}".format(self.config.pdb_file_name)) + self.pdb = app.PDBFile(self.config.pdb_file_name) + self.topology, self.positions = self.pdb.topology, self.pdb.positions + self.mol = Molecule.from_openeye(smis, allow_undefined_stereo=True) + self.__setup_system_im(oemol=smis) return self.system @@ -244,7 +247,6 @@ def get_selection_ids(self, select_cmd): cmd.select("sele", select_cmd) stored.ids = list() cmd.iterate("sele", expression="stored.ids.append(ID)") - ids = [int(i - 1) for i in list(stored.ids)] return ids diff --git a/rlmm/resources/jak2/crystal_ligand.mol2 b/rlmm/resources/jak2/crystal_ligand.mol2 new file mode 100644 index 0000000..3e17ad4 --- /dev/null +++ b/rlmm/resources/jak2/crystal_ligand.mol2 @@ -0,0 +1,143 @@ +# created with PyMOL 2.3.2 +@MOLECULE +output-4 +64 69 1 +SMALL +USER_CHARGES +@ATOM +1 C2 15.224 13.982 4.943 C.2 1 DQX1 0.000 +2 C3 15.617 15.090 4.166 C.2 1 DQX1 0.000 +3 C4 15.163 15.195 2.840 C.2 1 DQX1 0.000 +4 C5 14.313 14.214 2.322 C.2 1 DQX1 0.000 +5 C7 13.913 13.121 3.103 C.2 1 DQX1 0.000 +6 C8 14.376 12.999 4.418 C.2 1 DQX1 0.000 +7 C10 13.018 12.131 2.440 C.2 1 DQX1 0.000 +8 C11 13.267 10.745 2.463 C.2 1 DQX1 0.000 +9 N12 14.342 10.219 3.129 N.2 1 DQX1 0.000 +10 C13 14.555 8.878 3.139 C.2 1 DQX1 0.000 +11 C14 13.667 8.044 2.452 C.2 1 DQX1 0.000 +12 N16 12.614 8.549 1.781 N.2 1 DQX1 0.000 +13 C17 12.388 9.882 1.777 C.2 1 DQX1 0.000 +14 C18 11.277 10.383 1.078 C.2 1 DQX1 0.000 +15 C20 11.040 11.762 1.053 C.2 1 DQX1 0.000 +16 C22 11.902 12.634 1.740 C.2 1 DQX1 0.000 +17 C24 15.741 8.327 3.910 C.2 1 DQX1 0.000 +18 C25 16.119 7.042 4.157 C.2 1 DQX1 0.000 +19 N27 17.216 7.098 4.871 N.2 1 DQX1 0.000 +20 N28 17.549 8.388 5.107 N.2 1 DQX1 0.000 +21 C29 16.723 9.188 4.569 C.2 1 DQX1 0.000 +22 C31 18.040 6.036 5.436 C.3 1 DQX1 0.000 +23 C33 17.312 5.392 6.655 C.3 1 DQX1 0.000 +24 C36 18.147 4.250 7.288 C.3 1 DQX1 0.000 +25 N39 18.518 3.299 6.219 N.3 1 DQX1 0.000 +26 C41 19.380 3.883 5.153 C.3 1 DQX1 0.000 +27 C44 18.579 5.000 4.412 C.3 1 DQX1 0.000 +28 C48 16.527 16.184 4.754 C.3 1 DQX1 0.000 +29 N51 15.689 17.274 5.375 N.3 1 DQX1 0.000 +30 C52 14.995 16.869 6.639 C.3 1 DQX1 0.000 +31 C55 14.147 18.009 7.263 C.3 1 DQX1 0.000 +32 O58 13.291 18.597 6.263 O.3 1 DQX1 0.000 +33 C59 14.057 19.195 5.200 C.3 1 DQX1 0.000 +34 C62 14.838 18.084 4.445 C.3 1 DQX1 0.000 +35 F1 15.624 13.838 6.208 F 1 DQX1 0.000 +36 F47 15.521 16.217 2.050 F 1 DQX1 0.000 +37 H01 13.956 14.300 1.296 H 1 DQX1 0.000 +38 H02 14.079 12.146 5.028 H 1 DQX1 0.000 +39 H03 13.830 6.966 2.460 H 1 DQX1 0.000 +40 H04 10.604 9.702 0.558 H 1 DQX1 0.000 +41 H05 10.188 12.159 0.501 H 1 DQX1 0.000 +42 H06 11.707 13.706 1.732 H 1 DQX1 0.000 +43 H07 15.607 6.139 3.824 H 1 DQX1 0.000 +44 H08 16.741 10.278 4.593 H 1 DQX1 0.000 +45 H09 18.957 6.507 5.791 H 1 DQX1 0.000 +46 H10 16.372 4.968 6.302 H 1 DQX1 0.000 +47 H11 17.136 6.160 7.408 H 1 DQX1 0.000 +48 H12 17.566 3.742 8.057 H 1 DQX1 0.000 +49 H13 19.047 4.661 7.746 H 1 DQX1 0.000 +50 H14 19.014 2.526 6.640 H 1 DQX1 0.000 +51 H15 19.671 3.106 4.446 H 1 DQX1 0.000 +52 H16 20.278 4.310 5.600 H 1 DQX1 0.000 +53 H17 19.239 5.505 3.707 H 1 DQX1 0.000 +54 H18 17.742 4.551 3.878 H 1 DQX1 0.000 +55 H19 17.134 16.611 3.956 H 1 DQX1 0.000 +56 H20 17.173 15.746 5.515 H 1 DQX1 0.000 +57 H21 15.767 16.607 7.362 H 1 DQX1 0.000 +58 H22 14.338 16.028 6.420 H 1 DQX1 0.000 +59 H23 14.815 18.776 7.654 H 1 DQX1 0.000 +60 H24 13.535 17.604 8.069 H 1 DQX1 0.000 +61 H25 14.759 19.917 5.617 H 1 DQX1 0.000 +62 H26 13.386 19.704 4.508 H 1 DQX1 0.000 +63 H27 14.113 17.416 3.980 H 1 DQX1 0.000 +64 H28 15.478 18.549 3.695 H 1 DQX1 0.000 +@BOND +1 1 2 ar +2 1 6 ar +3 1 35 1 +4 2 3 ar +5 2 28 1 +6 3 4 ar +7 3 36 1 +8 4 5 ar +9 4 37 1 +10 5 6 ar +11 5 7 1 +12 6 38 1 +13 7 8 ar +14 7 16 ar +15 8 9 ar +16 8 13 ar +17 9 10 ar +18 10 11 ar +19 10 17 1 +20 11 12 ar +21 11 39 1 +22 12 13 ar +23 13 14 ar +24 14 15 ar +25 14 40 1 +26 15 16 ar +27 15 41 1 +28 16 42 1 +29 17 18 ar +30 17 21 ar +31 18 19 ar +32 18 43 1 +33 19 20 ar +34 19 22 1 +35 20 21 ar +36 21 44 1 +37 22 23 1 +38 22 27 1 +39 22 45 1 +40 23 24 1 +41 23 46 1 +42 23 47 1 +43 24 25 1 +44 24 48 1 +45 24 49 1 +46 25 26 1 +47 25 50 1 +48 26 27 1 +49 26 51 1 +50 26 52 1 +51 27 53 1 +52 27 54 1 +53 28 29 1 +54 28 55 1 +55 28 56 1 +56 29 30 1 +57 29 34 1 +58 30 31 1 +59 30 57 1 +60 30 58 1 +61 31 32 1 +62 31 59 1 +63 31 60 1 +64 32 33 1 +65 33 34 1 +66 33 61 1 +67 33 62 1 +68 34 63 1 +69 34 64 1 +@SUBSTRUCTURE +1 DQX1 1 GROUP 1 A DQX diff --git a/rlmm/resources/jak2/receptor.pdb b/rlmm/resources/jak2/receptor.pdb new file mode 100644 index 0000000..62a8287 --- /dev/null +++ b/rlmm/resources/jak2/receptor.pdb @@ -0,0 +1,82467 @@ +ATOM 1 N SER A 839 -10.875 4.190 0.690 1.00 0.00 N +ATOM 2 CA SER A 839 -11.546 4.542 -0.594 1.00 0.00 C +ATOM 3 C SER A 839 -10.682 5.505 -1.418 1.00 0.00 C +ATOM 4 O SER A 839 -10.411 5.241 -2.594 1.00 0.00 O +ATOM 5 CB SER A 839 -12.934 5.132 -0.329 1.00 0.00 C +ATOM 6 OG SER A 839 -13.447 5.168 -1.654 1.00 0.00 O +ATOM 7 H SER A 839 -10.857 3.001 0.828 1.00 0.00 H +ATOM 8 HA SER A 839 -11.662 3.523 -1.206 1.00 0.00 H +ATOM 9 HB2 SER A 839 -13.117 6.238 0.101 1.00 0.00 H +ATOM 10 HB3 SER A 839 -13.745 4.523 0.281 1.00 0.00 H +ATOM 11 HG SER A 839 -14.376 5.903 -1.720 1.00 0.00 H +ATOM 12 H2 SER A 839 -11.244 4.563 1.770 1.00 0.00 H +ATOM 13 H3 SER A 839 -9.684 4.334 0.680 1.00 0.00 H +ATOM 14 N ASP A 840 -10.251 6.612 -0.805 1.00 0.00 N +ATOM 15 CA ASP A 840 -9.279 7.520 -1.429 1.00 0.00 C +ATOM 16 C ASP A 840 -7.903 7.266 -0.812 1.00 0.00 C +ATOM 17 O ASP A 840 -7.649 7.684 0.321 1.00 0.00 O +ATOM 18 CB ASP A 840 -9.684 8.988 -1.236 1.00 0.00 C +ATOM 19 CG ASP A 840 -8.751 9.969 -1.967 1.00 0.00 C +ATOM 20 OD1 ASP A 840 -9.183 11.120 -2.199 1.00 0.00 O +ATOM 21 OD2 ASP A 840 -7.598 9.605 -2.313 1.00 0.00 O1- +ATOM 22 H ASP A 840 -10.614 6.931 0.280 1.00 0.00 H +ATOM 23 HA ASP A 840 -9.630 7.488 -2.567 1.00 0.00 H +ATOM 24 HB2 ASP A 840 -10.773 9.321 -1.590 1.00 0.00 H +ATOM 25 HB3 ASP A 840 -9.680 9.303 -0.084 1.00 0.00 H +ATOM 26 N PRO A 841 -6.992 6.612 -1.565 1.00 0.00 N +ATOM 27 CA PRO A 841 -5.708 6.230 -0.958 1.00 0.00 C +ATOM 28 C PRO A 841 -4.732 7.389 -0.707 1.00 0.00 C +ATOM 29 O PRO A 841 -3.665 7.155 -0.135 1.00 0.00 O +ATOM 30 CB PRO A 841 -5.109 5.227 -1.967 1.00 0.00 C +ATOM 31 CG PRO A 841 -6.060 5.178 -3.149 1.00 0.00 C +ATOM 32 CD PRO A 841 -7.005 6.337 -3.014 1.00 0.00 C +ATOM 33 HA PRO A 841 -5.930 5.533 -0.023 1.00 0.00 H +ATOM 34 HB2 PRO A 841 -5.121 4.025 -1.946 1.00 0.00 H +ATOM 35 HB3 PRO A 841 -3.917 5.103 -1.893 1.00 0.00 H +ATOM 36 HG2 PRO A 841 -5.412 5.472 -4.108 1.00 0.00 H +ATOM 37 HG3 PRO A 841 -6.613 4.157 -3.429 1.00 0.00 H +ATOM 38 HD2 PRO A 841 -7.613 6.092 -4.028 1.00 0.00 H +ATOM 39 HD3 PRO A 841 -6.865 7.402 -3.543 1.00 0.00 H +ATOM 40 N THR A 842 -5.083 8.614 -1.119 1.00 0.00 N +ATOM 41 CA THR A 842 -4.272 9.800 -0.801 1.00 0.00 C +ATOM 42 C THR A 842 -4.674 10.449 0.517 1.00 0.00 C +ATOM 43 O THR A 842 -4.051 11.427 0.947 1.00 0.00 O +ATOM 44 CB THR A 842 -4.354 10.890 -1.909 1.00 0.00 C +ATOM 45 CG2 THR A 842 -3.954 10.319 -3.265 1.00 0.00 C +ATOM 46 OG1 THR A 842 -5.690 11.419 -1.971 1.00 0.00 O +ATOM 47 H THR A 842 -6.108 9.017 -1.522 1.00 0.00 H +ATOM 48 HA THR A 842 -3.202 9.289 -0.787 1.00 0.00 H +ATOM 49 HB THR A 842 -3.750 11.914 -1.883 1.00 0.00 H +ATOM 50 HG1 THR A 842 -5.721 12.573 -1.701 1.00 0.00 H +ATOM 51 HG21 THR A 842 -4.643 10.772 -4.134 1.00 0.00 H +ATOM 52 HG22 THR A 842 -3.940 9.159 -3.568 1.00 0.00 H +ATOM 53 HG23 THR A 842 -2.845 10.628 -3.616 1.00 0.00 H +ATOM 54 N GLN A 843 -5.717 9.926 1.156 1.00 0.00 N +ATOM 55 CA GLN A 843 -6.130 10.419 2.465 1.00 0.00 C +ATOM 56 C GLN A 843 -5.678 9.394 3.514 1.00 0.00 C +ATOM 57 O GLN A 843 -6.216 8.291 3.593 1.00 0.00 O +ATOM 58 CB GLN A 843 -7.650 10.646 2.497 1.00 0.00 C +ATOM 59 CG GLN A 843 -8.170 11.666 1.439 1.00 0.00 C +ATOM 60 CD GLN A 843 -7.620 13.066 1.647 1.00 0.00 C +ATOM 61 NE2 GLN A 843 -7.119 13.689 0.574 1.00 0.00 N +ATOM 62 OE1 GLN A 843 -7.633 13.579 2.764 1.00 0.00 O +ATOM 63 H GLN A 843 -5.970 8.785 1.338 1.00 0.00 H +ATOM 64 HA GLN A 843 -5.668 11.484 2.716 1.00 0.00 H +ATOM 65 HB2 GLN A 843 -7.965 11.101 3.562 1.00 0.00 H +ATOM 66 HB3 GLN A 843 -8.499 9.805 2.515 1.00 0.00 H +ATOM 67 HG2 GLN A 843 -9.332 11.841 1.658 1.00 0.00 H +ATOM 68 HG3 GLN A 843 -8.029 11.318 0.312 1.00 0.00 H +ATOM 69 HE21 GLN A 843 -5.956 13.854 0.427 1.00 0.00 H +ATOM 70 HE22 GLN A 843 -7.879 14.389 -0.012 1.00 0.00 H +ATOM 71 N PHE A 844 -4.663 9.752 4.295 1.00 0.00 N +ATOM 72 CA PHE A 844 -4.126 8.851 5.312 1.00 0.00 C +ATOM 73 C PHE A 844 -4.616 9.257 6.704 1.00 0.00 C +ATOM 74 O PHE A 844 -4.580 10.436 7.065 1.00 0.00 O +ATOM 75 CB PHE A 844 -2.596 8.872 5.292 1.00 0.00 C +ATOM 76 CG PHE A 844 -1.989 8.215 4.086 1.00 0.00 C +ATOM 77 CD1 PHE A 844 -2.020 8.835 2.847 1.00 0.00 C +ATOM 78 CD2 PHE A 844 -1.346 6.992 4.199 1.00 0.00 C +ATOM 79 CE1 PHE A 844 -1.440 8.230 1.732 1.00 0.00 C +ATOM 80 CE2 PHE A 844 -0.770 6.376 3.079 1.00 0.00 C +ATOM 81 CZ PHE A 844 -0.817 7.004 1.847 1.00 0.00 C +ATOM 82 H PHE A 844 -4.181 10.824 4.360 1.00 0.00 H +ATOM 83 HA PHE A 844 -4.487 7.799 4.891 1.00 0.00 H +ATOM 84 HB2 PHE A 844 -1.445 9.209 5.413 1.00 0.00 H +ATOM 85 HB3 PHE A 844 -2.557 9.331 6.399 1.00 0.00 H +ATOM 86 HD1 PHE A 844 -2.130 10.009 2.798 1.00 0.00 H +ATOM 87 HD2 PHE A 844 -0.966 6.630 5.255 1.00 0.00 H +ATOM 88 HE1 PHE A 844 -1.274 8.757 0.691 1.00 0.00 H +ATOM 89 HE2 PHE A 844 -0.106 5.398 3.126 1.00 0.00 H +ATOM 90 HZ PHE A 844 -0.215 6.489 0.968 1.00 0.00 H +ATOM 91 N GLU A 845 -5.050 8.257 7.467 1.00 0.00 N +ATOM 92 CA GLU A 845 -5.480 8.418 8.853 1.00 0.00 C +ATOM 93 C GLU A 845 -4.267 8.270 9.762 1.00 0.00 C +ATOM 94 O GLU A 845 -3.645 7.207 9.800 1.00 0.00 O +ATOM 95 CB GLU A 845 -6.547 7.362 9.177 1.00 0.00 C +ATOM 96 CG GLU A 845 -6.793 7.102 10.662 1.00 0.00 C +ATOM 97 CD GLU A 845 -7.366 8.301 11.392 1.00 0.00 C +ATOM 98 OE1 GLU A 845 -8.540 8.648 11.135 1.00 0.00 O +ATOM 99 OE2 GLU A 845 -6.651 8.886 12.236 1.00 0.00 O1- +ATOM 100 H GLU A 845 -3.994 7.731 7.500 1.00 0.00 H +ATOM 101 HA GLU A 845 -6.217 9.351 8.817 1.00 0.00 H +ATOM 102 HB2 GLU A 845 -6.674 7.182 7.992 1.00 0.00 H +ATOM 103 HB3 GLU A 845 -7.739 7.424 9.036 1.00 0.00 H +ATOM 104 HG2 GLU A 845 -7.595 6.239 10.806 1.00 0.00 H +ATOM 105 HG3 GLU A 845 -5.716 7.093 11.153 1.00 0.00 H +ATOM 106 N GLU A 846 -3.944 9.321 10.511 1.00 0.00 N +ATOM 107 CA GLU A 846 -2.687 9.353 11.263 1.00 0.00 C +ATOM 108 C GLU A 846 -2.635 8.300 12.367 1.00 0.00 C +ATOM 109 O GLU A 846 -1.550 7.884 12.761 1.00 0.00 O +ATOM 110 CB GLU A 846 -2.416 10.745 11.850 1.00 0.00 C +ATOM 111 CG GLU A 846 -1.017 10.891 12.442 1.00 0.00 C +ATOM 112 CD GLU A 846 -0.808 12.158 11.713 1.00 0.00 C +ATOM 113 OE1 GLU A 846 -1.454 12.131 10.545 1.00 0.00 O +ATOM 114 OE2 GLU A 846 -0.434 12.832 12.736 1.00 0.00 O1- +ATOM 115 H GLU A 846 -4.595 10.302 10.351 1.00 0.00 H +ATOM 116 HA GLU A 846 -1.938 9.177 10.363 1.00 0.00 H +ATOM 117 HB2 GLU A 846 -3.241 11.569 11.617 1.00 0.00 H +ATOM 118 HB3 GLU A 846 -2.986 10.538 12.886 1.00 0.00 H +ATOM 119 HG2 GLU A 846 0.037 10.325 12.460 1.00 0.00 H +ATOM 120 HG3 GLU A 846 -1.122 10.912 13.640 1.00 0.00 H +ATOM 121 N ARG A 847 -3.793 7.849 12.846 1.00 0.00 N +ATOM 122 CA ARG A 847 -3.821 6.829 13.897 1.00 0.00 C +ATOM 123 C ARG A 847 -3.312 5.470 13.388 1.00 0.00 C +ATOM 124 O ARG A 847 -2.930 4.616 14.194 1.00 0.00 O +ATOM 125 CB ARG A 847 -5.222 6.704 14.530 1.00 0.00 C +ATOM 126 CG ARG A 847 -6.152 5.687 13.895 1.00 0.00 C +ATOM 127 CD ARG A 847 -7.616 5.954 14.268 1.00 0.00 C +ATOM 128 NE ARG A 847 -8.522 5.011 13.605 1.00 0.00 N +ATOM 129 CZ ARG A 847 -8.818 3.789 14.052 1.00 0.00 C +ATOM 130 NH1 ARG A 847 -8.291 3.325 15.185 1.00 0.00 N1+ +ATOM 131 NH2 ARG A 847 -9.652 3.018 13.358 1.00 0.00 N +ATOM 132 H ARG A 847 -4.535 8.737 13.095 1.00 0.00 H +ATOM 133 HA ARG A 847 -3.109 7.119 14.812 1.00 0.00 H +ATOM 134 HB2 ARG A 847 -4.985 6.368 15.658 1.00 0.00 H +ATOM 135 HB3 ARG A 847 -5.886 7.670 14.786 1.00 0.00 H +ATOM 136 HG2 ARG A 847 -5.995 4.661 14.479 1.00 0.00 H +ATOM 137 HG3 ARG A 847 -6.217 5.468 12.736 1.00 0.00 H +ATOM 138 HD2 ARG A 847 -8.216 6.990 14.172 1.00 0.00 H +ATOM 139 HD3 ARG A 847 -7.904 5.872 15.425 1.00 0.00 H +ATOM 140 HE ARG A 847 -9.365 5.351 12.839 1.00 0.00 H +ATOM 141 HH11 ARG A 847 -7.344 2.639 15.400 1.00 0.00 H +ATOM 142 HH12 ARG A 847 -8.979 3.404 16.154 1.00 0.00 H +ATOM 143 HH21 ARG A 847 -10.703 2.840 13.890 1.00 0.00 H +ATOM 144 HH22 ARG A 847 -9.684 2.396 12.344 1.00 0.00 H +ATOM 145 N HIS A 848 -3.299 5.273 12.066 1.00 0.00 N +ATOM 146 CA HIS A 848 -2.718 4.057 11.476 1.00 0.00 C +ATOM 147 C HIS A 848 -1.239 4.193 11.080 1.00 0.00 C +ATOM 148 O HIS A 848 -0.636 3.221 10.644 1.00 0.00 O +ATOM 149 CB HIS A 848 -3.510 3.620 10.255 1.00 0.00 C +ATOM 150 CG HIS A 848 -4.940 3.299 10.542 1.00 0.00 C +ATOM 151 CD2 HIS A 848 -6.066 3.541 9.831 1.00 0.00 C +ATOM 152 ND1 HIS A 848 -5.336 2.611 11.667 1.00 0.00 N +ATOM 153 CE1 HIS A 848 -6.648 2.460 11.648 1.00 0.00 C +ATOM 154 NE2 HIS A 848 -7.114 3.010 10.542 1.00 0.00 N +ATOM 155 H HIS A 848 -3.745 5.938 11.212 1.00 0.00 H +ATOM 156 HA HIS A 848 -2.484 3.186 12.248 1.00 0.00 H +ATOM 157 HB2 HIS A 848 -3.647 4.394 9.366 1.00 0.00 H +ATOM 158 HB3 HIS A 848 -3.158 2.567 9.848 1.00 0.00 H +ATOM 159 HD1 HIS A 848 -5.047 2.692 12.815 1.00 0.00 H +ATOM 160 HD2 HIS A 848 -6.417 4.208 8.925 1.00 0.00 H +ATOM 161 HE1 HIS A 848 -7.210 1.727 12.392 1.00 0.00 H +ATOM 162 N LEU A 849 -0.659 5.382 11.212 1.00 0.00 N +ATOM 163 CA LEU A 849 0.765 5.561 10.933 1.00 0.00 C +ATOM 164 C LEU A 849 1.577 5.186 12.152 1.00 0.00 C +ATOM 165 O LEU A 849 1.491 5.850 13.182 1.00 0.00 O +ATOM 166 CB LEU A 849 1.076 7.007 10.552 1.00 0.00 C +ATOM 167 CG LEU A 849 0.619 7.483 9.179 1.00 0.00 C +ATOM 168 CD1 LEU A 849 0.759 9.009 9.087 1.00 0.00 C +ATOM 169 CD2 LEU A 849 1.408 6.784 8.065 1.00 0.00 C +ATOM 170 H LEU A 849 -1.025 6.014 12.140 1.00 0.00 H +ATOM 171 HA LEU A 849 1.021 4.745 10.116 1.00 0.00 H +ATOM 172 HB2 LEU A 849 2.245 7.085 10.789 1.00 0.00 H +ATOM 173 HB3 LEU A 849 0.799 7.675 11.509 1.00 0.00 H +ATOM 174 HG LEU A 849 -0.527 7.289 8.980 1.00 0.00 H +ATOM 175 HD11 LEU A 849 0.300 9.671 9.974 1.00 0.00 H +ATOM 176 HD12 LEU A 849 1.859 9.348 9.449 1.00 0.00 H +ATOM 177 HD13 LEU A 849 0.582 9.503 8.031 1.00 0.00 H +ATOM 178 HD21 LEU A 849 1.978 5.739 8.198 1.00 0.00 H +ATOM 179 HD22 LEU A 849 2.418 7.375 7.786 1.00 0.00 H +ATOM 180 HD23 LEU A 849 0.818 6.909 7.038 1.00 0.00 H +ATOM 181 N LYS A 850 2.359 4.121 12.037 1.00 0.00 N +ATOM 182 CA LYS A 850 3.237 3.684 13.109 1.00 0.00 C +ATOM 183 C LYS A 850 4.660 4.175 12.855 1.00 0.00 C +ATOM 184 O LYS A 850 5.257 3.839 11.827 1.00 0.00 O +ATOM 185 CB LYS A 850 3.238 2.162 13.198 1.00 0.00 C +ATOM 186 CG LYS A 850 1.873 1.560 13.492 1.00 0.00 C +ATOM 187 CD LYS A 850 1.965 0.044 13.634 1.00 0.00 C +ATOM 188 CE LYS A 850 0.656 -0.556 14.078 1.00 0.00 C +ATOM 189 NZ LYS A 850 0.666 -2.037 13.898 1.00 0.00 N1+ +ATOM 190 H LYS A 850 2.936 3.939 11.025 1.00 0.00 H +ATOM 191 HA LYS A 850 2.812 4.127 14.129 1.00 0.00 H +ATOM 192 HB2 LYS A 850 3.786 1.595 12.307 1.00 0.00 H +ATOM 193 HB3 LYS A 850 3.811 1.885 14.211 1.00 0.00 H +ATOM 194 HG2 LYS A 850 1.524 2.300 14.364 1.00 0.00 H +ATOM 195 HG3 LYS A 850 0.736 1.515 13.119 1.00 0.00 H +ATOM 196 HD2 LYS A 850 2.853 -0.120 14.425 1.00 0.00 H +ATOM 197 HD3 LYS A 850 2.429 -0.401 12.634 1.00 0.00 H +ATOM 198 HE2 LYS A 850 -0.471 -0.276 13.830 1.00 0.00 H +ATOM 199 HE3 LYS A 850 0.491 -0.319 15.247 1.00 0.00 H +ATOM 200 HZ1 LYS A 850 1.211 -2.394 14.924 1.00 0.00 H +ATOM 201 HZ2 LYS A 850 -0.134 -2.851 14.273 1.00 0.00 H +ATOM 202 HZ3 LYS A 850 1.391 -2.341 13.012 1.00 0.00 H +ATOM 203 N PHE A 851 5.195 4.937 13.807 1.00 0.00 N +ATOM 204 CA PHE A 851 6.557 5.450 13.741 1.00 0.00 C +ATOM 205 C PHE A 851 7.567 4.309 13.729 1.00 0.00 C +ATOM 206 O PHE A 851 7.490 3.397 14.561 1.00 0.00 O +ATOM 207 CB PHE A 851 6.828 6.372 14.938 1.00 0.00 C +ATOM 208 CG PHE A 851 8.256 6.820 15.052 1.00 0.00 C +ATOM 209 CD1 PHE A 851 8.701 7.940 14.357 1.00 0.00 C +ATOM 210 CD2 PHE A 851 9.152 6.134 15.859 1.00 0.00 C +ATOM 211 CE1 PHE A 851 10.018 8.367 14.463 1.00 0.00 C +ATOM 212 CE2 PHE A 851 10.483 6.548 15.964 1.00 0.00 C +ATOM 213 CZ PHE A 851 10.911 7.668 15.269 1.00 0.00 C +ATOM 214 H PHE A 851 4.621 5.146 14.827 1.00 0.00 H +ATOM 215 HA PHE A 851 6.422 6.158 12.799 1.00 0.00 H +ATOM 216 HB2 PHE A 851 6.501 5.913 15.991 1.00 0.00 H +ATOM 217 HB3 PHE A 851 6.097 7.322 14.964 1.00 0.00 H +ATOM 218 HD1 PHE A 851 7.865 8.777 14.306 1.00 0.00 H +ATOM 219 HD2 PHE A 851 8.914 5.460 16.810 1.00 0.00 H +ATOM 220 HE1 PHE A 851 10.425 9.461 14.269 1.00 0.00 H +ATOM 221 HE2 PHE A 851 11.178 6.083 16.810 1.00 0.00 H +ATOM 222 HZ PHE A 851 11.786 8.218 15.857 1.00 0.00 H +ATOM 223 N LEU A 852 8.495 4.349 12.772 1.00 0.00 N +ATOM 224 CA LEU A 852 9.545 3.348 12.679 1.00 0.00 C +ATOM 225 C LEU A 852 10.897 3.972 13.007 1.00 0.00 C +ATOM 226 O LEU A 852 11.615 3.472 13.877 1.00 0.00 O +ATOM 227 CB LEU A 852 9.568 2.679 11.301 1.00 0.00 C +ATOM 228 CG LEU A 852 8.329 1.860 10.931 1.00 0.00 C +ATOM 229 CD1 LEU A 852 8.450 1.311 9.515 1.00 0.00 C +ATOM 230 CD2 LEU A 852 8.057 0.728 11.951 1.00 0.00 C +ATOM 231 H LEU A 852 8.724 5.502 12.625 1.00 0.00 H +ATOM 232 HA LEU A 852 9.606 2.700 13.681 1.00 0.00 H +ATOM 233 HB2 LEU A 852 9.917 3.367 10.405 1.00 0.00 H +ATOM 234 HB3 LEU A 852 10.510 1.948 11.419 1.00 0.00 H +ATOM 235 HG LEU A 852 7.350 2.511 11.049 1.00 0.00 H +ATOM 236 HD11 LEU A 852 9.303 0.461 9.492 1.00 0.00 H +ATOM 237 HD12 LEU A 852 8.614 2.262 8.821 1.00 0.00 H +ATOM 238 HD13 LEU A 852 7.578 0.563 9.210 1.00 0.00 H +ATOM 239 HD21 LEU A 852 8.572 0.679 13.041 1.00 0.00 H +ATOM 240 HD22 LEU A 852 6.926 0.483 12.261 1.00 0.00 H +ATOM 241 HD23 LEU A 852 8.453 -0.379 11.700 1.00 0.00 H +ATOM 242 N GLN A 853 11.251 5.061 12.329 1.00 0.00 N +ATOM 243 CA GLN A 853 12.475 5.786 12.677 1.00 0.00 C +ATOM 244 C GLN A 853 12.494 7.199 12.125 1.00 0.00 C +ATOM 245 O GLN A 853 11.810 7.515 11.149 1.00 0.00 O +ATOM 246 CB GLN A 853 13.731 5.012 12.232 1.00 0.00 C +ATOM 247 CG GLN A 853 14.169 5.212 10.797 1.00 0.00 C +ATOM 248 CD GLN A 853 15.591 4.724 10.545 1.00 0.00 C +ATOM 249 NE2 GLN A 853 16.543 5.650 10.527 1.00 0.00 N +ATOM 250 OE1 GLN A 853 15.820 3.536 10.347 1.00 0.00 O +ATOM 251 H GLN A 853 10.652 5.660 11.511 1.00 0.00 H +ATOM 252 HA GLN A 853 12.296 5.935 13.846 1.00 0.00 H +ATOM 253 HB2 GLN A 853 14.777 4.440 12.424 1.00 0.00 H +ATOM 254 HB3 GLN A 853 13.549 4.392 13.249 1.00 0.00 H +ATOM 255 HG2 GLN A 853 13.606 4.493 10.048 1.00 0.00 H +ATOM 256 HG3 GLN A 853 14.412 6.372 10.700 1.00 0.00 H +ATOM 257 HE21 GLN A 853 17.316 5.773 9.637 1.00 0.00 H +ATOM 258 HE22 GLN A 853 17.038 5.813 11.602 1.00 0.00 H +ATOM 259 N GLN A 854 13.284 8.055 12.763 1.00 0.00 N +ATOM 260 CA GLN A 854 13.467 9.403 12.261 1.00 0.00 C +ATOM 261 C GLN A 854 14.444 9.356 11.097 1.00 0.00 C +ATOM 262 O GLN A 854 15.413 8.593 11.133 1.00 0.00 O +ATOM 263 CB GLN A 854 13.986 10.338 13.344 1.00 0.00 C +ATOM 264 CG GLN A 854 13.778 11.805 12.985 1.00 0.00 C +ATOM 265 CD GLN A 854 14.576 12.737 13.859 1.00 0.00 C +ATOM 266 NE2 GLN A 854 13.880 13.506 14.690 1.00 0.00 N +ATOM 267 OE1 GLN A 854 15.805 12.783 13.778 1.00 0.00 O +ATOM 268 H GLN A 854 14.042 7.453 13.453 1.00 0.00 H +ATOM 269 HA GLN A 854 12.312 9.669 12.193 1.00 0.00 H +ATOM 270 HB2 GLN A 854 14.080 9.373 14.055 1.00 0.00 H +ATOM 271 HB3 GLN A 854 14.707 10.711 14.236 1.00 0.00 H +ATOM 272 HG2 GLN A 854 12.622 11.948 13.233 1.00 0.00 H +ATOM 273 HG3 GLN A 854 14.089 12.371 12.000 1.00 0.00 H +ATOM 274 HE21 GLN A 854 12.848 13.267 15.223 1.00 0.00 H +ATOM 275 HE22 GLN A 854 14.728 13.909 15.421 1.00 0.00 H +ATOM 276 N LEU A 855 14.191 10.170 10.072 1.00 0.00 N +ATOM 277 CA LEU A 855 15.041 10.202 8.888 1.00 0.00 C +ATOM 278 C LEU A 855 15.843 11.486 8.782 1.00 0.00 C +ATOM 279 O LEU A 855 16.942 11.470 8.234 1.00 0.00 O +ATOM 280 CB LEU A 855 14.227 9.988 7.608 1.00 0.00 C +ATOM 281 CG LEU A 855 13.484 8.657 7.491 1.00 0.00 C +ATOM 282 CD1 LEU A 855 12.560 8.654 6.270 1.00 0.00 C +ATOM 283 CD2 LEU A 855 14.473 7.472 7.443 1.00 0.00 C +ATOM 284 H LEU A 855 13.473 10.979 10.537 1.00 0.00 H +ATOM 285 HA LEU A 855 16.052 9.591 9.043 1.00 0.00 H +ATOM 286 HB2 LEU A 855 13.587 10.972 7.434 1.00 0.00 H +ATOM 287 HB3 LEU A 855 15.127 10.064 6.828 1.00 0.00 H +ATOM 288 HG LEU A 855 12.825 8.539 8.463 1.00 0.00 H +ATOM 289 HD11 LEU A 855 12.506 7.748 5.501 1.00 0.00 H +ATOM 290 HD12 LEU A 855 11.413 8.818 6.550 1.00 0.00 H +ATOM 291 HD13 LEU A 855 12.815 9.552 5.514 1.00 0.00 H +ATOM 292 HD21 LEU A 855 15.339 7.537 8.274 1.00 0.00 H +ATOM 293 HD22 LEU A 855 14.137 6.347 7.650 1.00 0.00 H +ATOM 294 HD23 LEU A 855 15.114 7.464 6.439 1.00 0.00 H +ATOM 295 N GLY A 856 15.308 12.585 9.303 1.00 0.00 N +ATOM 296 CA GLY A 856 16.041 13.851 9.330 1.00 0.00 C +ATOM 297 C GLY A 856 15.239 14.954 9.987 1.00 0.00 C +ATOM 298 O GLY A 856 14.019 14.846 10.139 1.00 0.00 O +ATOM 299 H GLY A 856 14.401 12.773 10.027 1.00 0.00 H +ATOM 300 HA2 GLY A 856 17.049 13.526 9.901 1.00 0.00 H +ATOM 301 HA3 GLY A 856 16.534 14.263 8.338 1.00 0.00 H +ATOM 302 N LYS A 857 15.925 16.031 10.355 1.00 0.00 N +ATOM 303 CA LYS A 857 15.295 17.177 11.003 1.00 0.00 C +ATOM 304 C LYS A 857 15.979 18.431 10.490 1.00 0.00 C +ATOM 305 O LYS A 857 17.199 18.447 10.355 1.00 0.00 O +ATOM 306 CB LYS A 857 15.461 17.071 12.525 1.00 0.00 C +ATOM 307 CG LYS A 857 14.313 17.643 13.348 1.00 0.00 C +ATOM 308 CD LYS A 857 14.349 17.068 14.755 1.00 0.00 C +ATOM 309 CE LYS A 857 13.181 17.522 15.614 1.00 0.00 C +ATOM 310 NZ LYS A 857 13.054 16.644 16.819 1.00 0.00 N1+ +ATOM 311 H LYS A 857 17.113 15.957 10.379 1.00 0.00 H +ATOM 312 HA LYS A 857 14.183 17.168 10.612 1.00 0.00 H +ATOM 313 HB2 LYS A 857 16.509 17.556 12.861 1.00 0.00 H +ATOM 314 HB3 LYS A 857 15.833 15.941 12.595 1.00 0.00 H +ATOM 315 HG2 LYS A 857 14.613 18.753 13.669 1.00 0.00 H +ATOM 316 HG3 LYS A 857 13.244 17.538 12.866 1.00 0.00 H +ATOM 317 HD2 LYS A 857 15.291 17.658 15.206 1.00 0.00 H +ATOM 318 HD3 LYS A 857 14.896 16.012 14.809 1.00 0.00 H +ATOM 319 HE2 LYS A 857 13.373 18.620 16.062 1.00 0.00 H +ATOM 320 HE3 LYS A 857 12.073 17.673 15.219 1.00 0.00 H +ATOM 321 HZ1 LYS A 857 11.928 16.715 17.224 1.00 0.00 H +ATOM 322 HZ2 LYS A 857 13.724 16.813 17.807 1.00 0.00 H +ATOM 323 HZ3 LYS A 857 13.177 15.453 16.867 1.00 0.00 H +ATOM 324 N GLY A 858 15.206 19.470 10.194 1.00 0.00 N +ATOM 325 CA GLY A 858 15.765 20.691 9.612 1.00 0.00 C +ATOM 326 C GLY A 858 14.735 21.556 8.912 1.00 0.00 C +ATOM 327 O GLY A 858 13.641 21.095 8.590 1.00 0.00 O +ATOM 328 H GLY A 858 14.101 19.778 10.405 1.00 0.00 H +ATOM 329 HA2 GLY A 858 16.527 21.524 9.203 1.00 0.00 H +ATOM 330 HA3 GLY A 858 16.816 20.397 10.136 1.00 0.00 H +ATOM 331 N ASN A 859 15.078 22.823 8.683 1.00 0.00 N +ATOM 332 CA ASN A 859 14.158 23.756 8.031 1.00 0.00 C +ATOM 333 C ASN A 859 12.779 23.793 8.701 1.00 0.00 C +ATOM 334 O ASN A 859 11.752 23.826 8.009 1.00 0.00 O +ATOM 335 CB ASN A 859 13.997 23.382 6.551 1.00 0.00 C +ATOM 336 CG ASN A 859 15.457 23.591 6.530 1.00 0.00 C +ATOM 337 ND2 ASN A 859 15.896 23.606 7.774 1.00 0.00 N +ATOM 338 OD1 ASN A 859 15.560 22.526 6.011 1.00 0.00 O +ATOM 339 H ASN A 859 15.322 23.330 9.736 1.00 0.00 H +ATOM 340 HA ASN A 859 14.108 24.949 8.058 1.00 0.00 H +ATOM 341 HB2 ASN A 859 12.972 22.785 6.356 1.00 0.00 H +ATOM 342 HB3 ASN A 859 13.848 23.581 5.367 1.00 0.00 H +ATOM 343 HD21 ASN A 859 16.420 24.600 8.202 1.00 0.00 H +ATOM 344 HD22 ASN A 859 16.952 23.048 7.614 1.00 0.00 H +ATOM 345 N PHE A 860 12.776 23.794 10.039 1.00 0.00 N +ATOM 346 CA PHE A 860 11.562 23.741 10.872 1.00 0.00 C +ATOM 347 C PHE A 860 10.650 22.535 10.591 1.00 0.00 C +ATOM 348 O PHE A 860 9.439 22.577 10.804 1.00 0.00 O +ATOM 349 CB PHE A 860 10.786 25.082 10.848 1.00 0.00 C +ATOM 350 CG PHE A 860 10.544 25.640 9.475 1.00 0.00 C +ATOM 351 CD1 PHE A 860 9.493 24.999 8.801 1.00 0.00 C +ATOM 352 CD2 PHE A 860 11.490 26.521 8.780 1.00 0.00 C +ATOM 353 CE1 PHE A 860 8.728 26.103 8.585 1.00 0.00 C +ATOM 354 CE2 PHE A 860 10.883 27.718 9.061 1.00 0.00 C +ATOM 355 CZ PHE A 860 9.941 26.718 8.803 1.00 0.00 C +ATOM 356 H PHE A 860 13.551 24.385 10.725 1.00 0.00 H +ATOM 357 HA PHE A 860 12.021 23.444 11.932 1.00 0.00 H +ATOM 358 HB2 PHE A 860 10.777 25.041 12.056 1.00 0.00 H +ATOM 359 HB3 PHE A 860 10.571 26.219 11.187 1.00 0.00 H +ATOM 360 HD1 PHE A 860 9.166 24.015 8.243 1.00 0.00 H +ATOM 361 HD2 PHE A 860 12.543 26.835 8.329 1.00 0.00 H +ATOM 362 HE1 PHE A 860 7.765 26.547 8.067 1.00 0.00 H +ATOM 363 HE2 PHE A 860 11.238 28.798 9.408 1.00 0.00 H +ATOM 364 HZ PHE A 860 9.861 27.438 7.858 1.00 0.00 H +ATOM 365 N GLY A 861 11.260 21.434 10.167 1.00 0.00 N +ATOM 366 CA GLY A 861 10.516 20.226 9.849 1.00 0.00 C +ATOM 367 C GLY A 861 11.265 18.963 10.202 1.00 0.00 C +ATOM 368 O GLY A 861 12.448 18.990 10.552 1.00 0.00 O +ATOM 369 H GLY A 861 12.422 21.545 10.033 1.00 0.00 H +ATOM 370 HA2 GLY A 861 10.646 20.024 8.690 1.00 0.00 H +ATOM 371 HA3 GLY A 861 9.369 20.294 10.090 1.00 0.00 H +ATOM 372 N SER A 862 10.547 17.853 10.119 1.00 0.00 N +ATOM 373 CA SER A 862 11.103 16.552 10.360 1.00 0.00 C +ATOM 374 C SER A 862 10.528 15.597 9.322 1.00 0.00 C +ATOM 375 O SER A 862 9.390 15.778 8.874 1.00 0.00 O +ATOM 376 CB SER A 862 10.726 16.088 11.772 1.00 0.00 C +ATOM 377 OG SER A 862 11.110 14.747 11.965 1.00 0.00 O +ATOM 378 H SER A 862 9.409 17.888 10.414 1.00 0.00 H +ATOM 379 HA SER A 862 12.283 16.564 10.341 1.00 0.00 H +ATOM 380 HB2 SER A 862 11.060 16.685 12.753 1.00 0.00 H +ATOM 381 HB3 SER A 862 9.579 16.276 12.029 1.00 0.00 H +ATOM 382 HG SER A 862 11.484 14.667 13.082 1.00 0.00 H +ATOM 383 N VAL A 863 11.317 14.596 8.938 1.00 0.00 N +ATOM 384 CA VAL A 863 10.839 13.499 8.109 1.00 0.00 C +ATOM 385 C VAL A 863 11.069 12.185 8.830 1.00 0.00 C +ATOM 386 O VAL A 863 12.170 11.920 9.328 1.00 0.00 O +ATOM 387 CB VAL A 863 11.506 13.474 6.716 1.00 0.00 C +ATOM 388 CG1 VAL A 863 10.878 12.375 5.847 1.00 0.00 C +ATOM 389 CG2 VAL A 863 11.369 14.851 6.056 1.00 0.00 C +ATOM 390 H VAL A 863 12.491 14.656 9.009 1.00 0.00 H +ATOM 391 HA VAL A 863 9.696 13.698 7.882 1.00 0.00 H +ATOM 392 HB VAL A 863 12.647 13.149 6.790 1.00 0.00 H +ATOM 393 HG11 VAL A 863 11.118 11.321 6.340 1.00 0.00 H +ATOM 394 HG12 VAL A 863 11.405 12.484 4.779 1.00 0.00 H +ATOM 395 HG13 VAL A 863 9.761 12.629 5.511 1.00 0.00 H +ATOM 396 HG21 VAL A 863 10.579 15.643 6.462 1.00 0.00 H +ATOM 397 HG22 VAL A 863 11.442 14.891 4.859 1.00 0.00 H +ATOM 398 HG23 VAL A 863 12.374 15.506 6.194 1.00 0.00 H +ATOM 399 N GLU A 864 10.016 11.370 8.883 1.00 0.00 N +ATOM 400 CA GLU A 864 10.024 10.094 9.570 1.00 0.00 C +ATOM 401 C GLU A 864 9.699 8.976 8.610 1.00 0.00 C +ATOM 402 O GLU A 864 9.001 9.172 7.609 1.00 0.00 O +ATOM 403 CB GLU A 864 8.979 10.078 10.688 1.00 0.00 C +ATOM 404 CG GLU A 864 9.136 11.186 11.690 1.00 0.00 C +ATOM 405 CD GLU A 864 8.069 11.168 12.780 1.00 0.00 C +ATOM 406 OE1 GLU A 864 7.031 10.477 12.633 1.00 0.00 O +ATOM 407 OE2 GLU A 864 8.279 11.858 13.794 1.00 0.00 O1- +ATOM 408 H GLU A 864 8.940 11.787 9.116 1.00 0.00 H +ATOM 409 HA GLU A 864 11.023 10.110 10.207 1.00 0.00 H +ATOM 410 HB2 GLU A 864 8.988 9.057 11.308 1.00 0.00 H +ATOM 411 HB3 GLU A 864 7.882 10.188 10.238 1.00 0.00 H +ATOM 412 HG2 GLU A 864 10.085 11.143 12.412 1.00 0.00 H +ATOM 413 HG3 GLU A 864 9.016 12.334 11.399 1.00 0.00 H +ATOM 414 N MET A 865 10.208 7.791 8.934 1.00 0.00 N +ATOM 415 CA MET A 865 9.803 6.564 8.288 1.00 0.00 C +ATOM 416 C MET A 865 8.683 5.951 9.137 1.00 0.00 C +ATOM 417 O MET A 865 8.866 5.732 10.346 1.00 0.00 O +ATOM 418 CB MET A 865 11.007 5.618 8.218 1.00 0.00 C +ATOM 419 CG MET A 865 10.762 4.300 7.517 1.00 0.00 C +ATOM 420 SD MET A 865 12.108 3.128 7.870 1.00 0.00 S +ATOM 421 CE MET A 865 11.488 1.693 6.994 1.00 0.00 C +ATOM 422 H MET A 865 11.107 8.013 9.654 1.00 0.00 H +ATOM 423 HA MET A 865 9.678 6.747 7.122 1.00 0.00 H +ATOM 424 HB2 MET A 865 12.002 5.785 7.569 1.00 0.00 H +ATOM 425 HB3 MET A 865 11.632 5.270 9.185 1.00 0.00 H +ATOM 426 HG2 MET A 865 9.638 4.005 7.382 1.00 0.00 H +ATOM 427 HG3 MET A 865 11.236 3.977 6.482 1.00 0.00 H +ATOM 428 HE1 MET A 865 10.547 1.068 6.623 1.00 0.00 H +ATOM 429 HE2 MET A 865 12.474 1.664 6.323 1.00 0.00 H +ATOM 430 HE3 MET A 865 11.878 1.013 7.895 1.00 0.00 H +ATOM 431 N CYS A 866 7.532 5.704 8.508 1.00 0.00 N +ATOM 432 CA CYS A 866 6.368 5.118 9.173 1.00 0.00 C +ATOM 433 C CYS A 866 5.830 3.955 8.351 1.00 0.00 C +ATOM 434 O CYS A 866 6.034 3.889 7.133 1.00 0.00 O +ATOM 435 CB CYS A 866 5.254 6.151 9.336 1.00 0.00 C +ATOM 436 SG CYS A 866 5.685 7.533 10.407 1.00 0.00 S +ATOM 437 H CYS A 866 7.242 6.546 7.736 1.00 0.00 H +ATOM 438 HA CYS A 866 6.632 4.996 10.321 1.00 0.00 H +ATOM 439 HB2 CYS A 866 4.252 5.882 9.902 1.00 0.00 H +ATOM 440 HB3 CYS A 866 5.141 6.796 8.350 1.00 0.00 H +ATOM 441 HG CYS A 866 5.604 8.464 11.126 1.00 0.00 H +ATOM 442 N ARG A 867 5.130 3.042 9.013 1.00 0.00 N +ATOM 443 CA ARG A 867 4.341 2.053 8.311 1.00 0.00 C +ATOM 444 C ARG A 867 2.872 2.448 8.427 1.00 0.00 C +ATOM 445 O ARG A 867 2.373 2.713 9.534 1.00 0.00 O +ATOM 446 CB ARG A 867 4.577 0.649 8.886 1.00 0.00 C +ATOM 447 CG ARG A 867 3.931 -0.452 8.083 1.00 0.00 C +ATOM 448 CD ARG A 867 4.056 -1.817 8.730 1.00 0.00 C +ATOM 449 NE ARG A 867 5.445 -2.234 8.962 1.00 0.00 N +ATOM 450 CZ ARG A 867 6.254 -2.791 8.053 1.00 0.00 C +ATOM 451 NH1 ARG A 867 5.865 -2.991 6.794 1.00 0.00 N1+ +ATOM 452 NH2 ARG A 867 7.488 -3.141 8.411 1.00 0.00 N +ATOM 453 H ARG A 867 5.292 3.063 10.177 1.00 0.00 H +ATOM 454 HA ARG A 867 4.744 1.791 7.234 1.00 0.00 H +ATOM 455 HB2 ARG A 867 4.987 -0.273 9.534 1.00 0.00 H +ATOM 456 HB3 ARG A 867 4.934 1.171 9.900 1.00 0.00 H +ATOM 457 HG2 ARG A 867 4.383 -0.480 6.982 1.00 0.00 H +ATOM 458 HG3 ARG A 867 2.814 -0.117 7.853 1.00 0.00 H +ATOM 459 HD2 ARG A 867 3.219 -1.853 9.587 1.00 0.00 H +ATOM 460 HD3 ARG A 867 3.850 -2.993 8.645 1.00 0.00 H +ATOM 461 HE ARG A 867 5.873 -2.236 10.072 1.00 0.00 H +ATOM 462 HH11 ARG A 867 6.305 -3.935 6.217 1.00 0.00 H +ATOM 463 HH12 ARG A 867 5.394 -2.298 5.959 1.00 0.00 H +ATOM 464 HH21 ARG A 867 8.302 -3.703 7.746 1.00 0.00 H +ATOM 465 HH22 ARG A 867 8.062 -3.119 9.457 1.00 0.00 H +ATOM 466 N TYR A 868 2.192 2.506 7.288 1.00 0.00 N +ATOM 467 CA TYR A 868 0.760 2.757 7.274 1.00 0.00 C +ATOM 468 C TYR A 868 0.080 1.413 7.388 1.00 0.00 C +ATOM 469 O TYR A 868 0.028 0.639 6.424 1.00 0.00 O +ATOM 470 CB TYR A 868 0.307 3.482 6.008 1.00 0.00 C +ATOM 471 CG TYR A 868 -1.130 3.943 6.093 1.00 0.00 C +ATOM 472 CD1 TYR A 868 -1.527 4.839 7.086 1.00 0.00 C +ATOM 473 CD2 TYR A 868 -2.088 3.501 5.183 1.00 0.00 C +ATOM 474 CE1 TYR A 868 -2.834 5.278 7.177 1.00 0.00 C +ATOM 475 CE2 TYR A 868 -3.415 3.941 5.268 1.00 0.00 C +ATOM 476 CZ TYR A 868 -3.774 4.826 6.271 1.00 0.00 C +ATOM 477 OH TYR A 868 -5.069 5.276 6.378 1.00 0.00 O +ATOM 478 H TYR A 868 2.661 3.110 6.389 1.00 0.00 H +ATOM 479 HA TYR A 868 0.558 3.583 8.096 1.00 0.00 H +ATOM 480 HB2 TYR A 868 0.431 2.817 5.026 1.00 0.00 H +ATOM 481 HB3 TYR A 868 0.828 4.504 5.677 1.00 0.00 H +ATOM 482 HD1 TYR A 868 -0.835 5.279 7.933 1.00 0.00 H +ATOM 483 HD2 TYR A 868 -1.990 2.866 4.186 1.00 0.00 H +ATOM 484 HE1 TYR A 868 -2.750 6.198 7.912 1.00 0.00 H +ATOM 485 HE2 TYR A 868 -4.172 3.678 4.389 1.00 0.00 H +ATOM 486 HH TYR A 868 -5.333 5.528 7.492 1.00 0.00 H +ATOM 487 N ASP A 869 -0.423 1.131 8.582 1.00 0.00 N +ATOM 488 CA ASP A 869 -0.754 -0.229 8.954 1.00 0.00 C +ATOM 489 C ASP A 869 -2.149 -0.319 9.579 1.00 0.00 C +ATOM 490 O ASP A 869 -2.283 -0.641 10.758 1.00 0.00 O +ATOM 491 CB ASP A 869 0.303 -0.743 9.920 1.00 0.00 C +ATOM 492 CG ASP A 869 0.294 -2.261 10.044 1.00 0.00 C +ATOM 493 OD1 ASP A 869 0.215 -2.946 9.006 1.00 0.00 O +ATOM 494 OD2 ASP A 869 0.374 -2.752 11.189 1.00 0.00 O1- +ATOM 495 H ASP A 869 -0.356 1.865 9.495 1.00 0.00 H +ATOM 496 HA ASP A 869 -0.690 -1.163 8.229 1.00 0.00 H +ATOM 497 HB2 ASP A 869 -0.005 -0.317 10.987 1.00 0.00 H +ATOM 498 HB3 ASP A 869 1.396 -0.355 9.666 1.00 0.00 H +ATOM 499 N PRO A 870 -3.185 -0.045 8.780 1.00 0.00 N +ATOM 500 CA PRO A 870 -4.560 -0.111 9.281 1.00 0.00 C +ATOM 501 C PRO A 870 -4.993 -1.499 9.771 1.00 0.00 C +ATOM 502 O PRO A 870 -5.812 -1.578 10.687 1.00 0.00 O +ATOM 503 CB PRO A 870 -5.405 0.340 8.084 1.00 0.00 C +ATOM 504 CG PRO A 870 -4.538 0.255 6.908 1.00 0.00 C +ATOM 505 CD PRO A 870 -3.126 0.364 7.368 1.00 0.00 C +ATOM 506 HA PRO A 870 -4.790 0.514 10.261 1.00 0.00 H +ATOM 507 HB2 PRO A 870 -6.503 -0.136 8.132 1.00 0.00 H +ATOM 508 HB3 PRO A 870 -5.721 1.492 8.020 1.00 0.00 H +ATOM 509 HG2 PRO A 870 -5.137 -0.675 6.444 1.00 0.00 H +ATOM 510 HG3 PRO A 870 -4.741 0.763 5.843 1.00 0.00 H +ATOM 511 HD2 PRO A 870 -2.808 1.374 6.816 1.00 0.00 H +ATOM 512 HD3 PRO A 870 -2.322 -0.335 6.830 1.00 0.00 H +ATOM 513 N LEU A 871 -4.439 -2.569 9.194 1.00 0.00 N +ATOM 514 CA LEU A 871 -4.705 -3.940 9.666 1.00 0.00 C +ATOM 515 C LEU A 871 -4.019 -4.268 10.989 1.00 0.00 C +ATOM 516 O LEU A 871 -4.333 -5.286 11.607 1.00 0.00 O +ATOM 517 CB LEU A 871 -4.263 -4.982 8.633 1.00 0.00 C +ATOM 518 CG LEU A 871 -4.883 -4.927 7.240 1.00 0.00 C +ATOM 519 CD1 LEU A 871 -4.165 -5.921 6.324 1.00 0.00 C +ATOM 520 CD2 LEU A 871 -6.370 -5.214 7.295 1.00 0.00 C +ATOM 521 H LEU A 871 -3.721 -2.654 8.264 1.00 0.00 H +ATOM 522 HA LEU A 871 -5.846 -4.126 9.962 1.00 0.00 H +ATOM 523 HB2 LEU A 871 -3.090 -4.892 8.524 1.00 0.00 H +ATOM 524 HB3 LEU A 871 -4.483 -6.095 9.010 1.00 0.00 H +ATOM 525 HG LEU A 871 -4.834 -3.963 6.542 1.00 0.00 H +ATOM 526 HD11 LEU A 871 -4.699 -5.970 5.250 1.00 0.00 H +ATOM 527 HD12 LEU A 871 -4.180 -7.112 6.470 1.00 0.00 H +ATOM 528 HD13 LEU A 871 -3.113 -5.458 5.980 1.00 0.00 H +ATOM 529 HD21 LEU A 871 -6.691 -6.156 7.964 1.00 0.00 H +ATOM 530 HD22 LEU A 871 -7.025 -4.226 7.492 1.00 0.00 H +ATOM 531 HD23 LEU A 871 -6.928 -5.536 6.284 1.00 0.00 H +ATOM 532 N GLN A 872 -3.068 -3.435 11.405 1.00 0.00 N +ATOM 533 CA GLN A 872 -2.374 -3.596 12.683 1.00 0.00 C +ATOM 534 C GLN A 872 -1.640 -4.937 12.811 1.00 0.00 C +ATOM 535 O GLN A 872 -1.527 -5.490 13.906 1.00 0.00 O +ATOM 536 CB GLN A 872 -3.351 -3.390 13.855 1.00 0.00 C +ATOM 537 CG GLN A 872 -4.036 -2.024 13.857 1.00 0.00 C +ATOM 538 CD GLN A 872 -3.071 -0.882 14.158 1.00 0.00 C +ATOM 539 NE2 GLN A 872 -3.134 0.184 13.356 1.00 0.00 N +ATOM 540 OE1 GLN A 872 -2.280 -0.957 15.105 1.00 0.00 O +ATOM 541 H GLN A 872 -2.558 -2.691 10.646 1.00 0.00 H +ATOM 542 HA GLN A 872 -1.724 -2.606 12.715 1.00 0.00 H +ATOM 543 HB2 GLN A 872 -4.271 -4.107 14.118 1.00 0.00 H +ATOM 544 HB3 GLN A 872 -2.735 -3.619 14.854 1.00 0.00 H +ATOM 545 HG2 GLN A 872 -4.907 -1.867 13.058 1.00 0.00 H +ATOM 546 HG3 GLN A 872 -4.706 -1.768 14.821 1.00 0.00 H +ATOM 547 HE21 GLN A 872 -2.307 1.020 13.530 1.00 0.00 H +ATOM 548 HE22 GLN A 872 -4.214 0.490 12.991 1.00 0.00 H +ATOM 549 N ASP A 873 -1.132 -5.442 11.689 1.00 0.00 N +ATOM 550 CA ASP A 873 -0.399 -6.708 11.653 1.00 0.00 C +ATOM 551 C ASP A 873 0.995 -6.538 11.051 1.00 0.00 C +ATOM 552 O ASP A 873 1.612 -7.506 10.609 1.00 0.00 O +ATOM 553 CB ASP A 873 -1.197 -7.753 10.862 1.00 0.00 C +ATOM 554 CG ASP A 873 -1.432 -7.349 9.416 1.00 0.00 C +ATOM 555 OD1 ASP A 873 -0.979 -6.261 8.997 1.00 0.00 O +ATOM 556 OD2 ASP A 873 -2.083 -8.126 8.692 1.00 0.00 O1- +ATOM 557 H ASP A 873 -1.194 -4.858 10.667 1.00 0.00 H +ATOM 558 HA ASP A 873 -0.151 -7.253 12.685 1.00 0.00 H +ATOM 559 HB2 ASP A 873 -0.694 -8.830 10.725 1.00 0.00 H +ATOM 560 HB3 ASP A 873 -2.242 -8.076 11.339 1.00 0.00 H +ATOM 561 N ASN A 874 1.472 -5.295 11.022 1.00 0.00 N +ATOM 562 CA ASN A 874 2.787 -4.965 10.493 1.00 0.00 C +ATOM 563 C ASN A 874 3.023 -5.375 9.037 1.00 0.00 C +ATOM 564 O ASN A 874 4.166 -5.573 8.634 1.00 0.00 O +ATOM 565 CB ASN A 874 3.880 -5.543 11.401 1.00 0.00 C +ATOM 566 CG ASN A 874 3.733 -5.090 12.843 1.00 0.00 C +ATOM 567 ND2 ASN A 874 3.695 -3.780 13.051 1.00 0.00 N +ATOM 568 OD1 ASN A 874 3.637 -5.912 13.758 1.00 0.00 O +ATOM 569 H ASN A 874 1.326 -4.876 12.120 1.00 0.00 H +ATOM 570 HA ASN A 874 2.934 -3.798 10.621 1.00 0.00 H +ATOM 571 HB2 ASN A 874 4.025 -6.675 11.047 1.00 0.00 H +ATOM 572 HB3 ASN A 874 5.069 -5.396 11.356 1.00 0.00 H +ATOM 573 HD21 ASN A 874 3.716 -2.696 12.569 1.00 0.00 H +ATOM 574 HD22 ASN A 874 4.477 -3.645 13.945 1.00 0.00 H +ATOM 575 N THR A 875 1.956 -5.472 8.242 1.00 0.00 N +ATOM 576 CA THR A 875 2.090 -5.785 6.822 1.00 0.00 C +ATOM 577 C THR A 875 1.878 -4.571 5.912 1.00 0.00 C +ATOM 578 O THR A 875 2.052 -4.679 4.704 1.00 0.00 O +ATOM 579 CB THR A 875 1.111 -6.887 6.381 1.00 0.00 C +ATOM 580 CG2 THR A 875 1.333 -8.158 7.199 1.00 0.00 C +ATOM 581 OG1 THR A 875 -0.238 -6.426 6.532 1.00 0.00 O +ATOM 582 H THR A 875 0.927 -5.086 8.669 1.00 0.00 H +ATOM 583 HA THR A 875 3.106 -6.131 6.309 1.00 0.00 H +ATOM 584 HB THR A 875 1.168 -7.246 5.245 1.00 0.00 H +ATOM 585 HG1 THR A 875 -0.290 -5.283 6.802 1.00 0.00 H +ATOM 586 HG21 THR A 875 1.831 -8.995 6.496 1.00 0.00 H +ATOM 587 HG22 THR A 875 2.148 -8.209 8.078 1.00 0.00 H +ATOM 588 HG23 THR A 875 0.346 -8.797 7.417 1.00 0.00 H +ATOM 589 N GLY A 876 1.509 -3.425 6.481 1.00 0.00 N +ATOM 590 CA GLY A 876 1.223 -2.241 5.687 1.00 0.00 C +ATOM 591 C GLY A 876 2.434 -1.661 4.976 1.00 0.00 C +ATOM 592 O GLY A 876 3.577 -2.076 5.204 1.00 0.00 O +ATOM 593 H GLY A 876 1.975 -3.118 7.519 1.00 0.00 H +ATOM 594 HA2 GLY A 876 0.291 -2.580 5.025 1.00 0.00 H +ATOM 595 HA3 GLY A 876 1.033 -1.398 6.496 1.00 0.00 H +ATOM 596 N GLU A 877 2.167 -0.693 4.104 1.00 0.00 N +ATOM 597 CA GLU A 877 3.197 -0.028 3.307 1.00 0.00 C +ATOM 598 C GLU A 877 4.074 0.935 4.113 1.00 0.00 C +ATOM 599 O GLU A 877 3.572 1.735 4.913 1.00 0.00 O +ATOM 600 CB GLU A 877 2.522 0.762 2.180 1.00 0.00 C +ATOM 601 CG GLU A 877 3.496 1.452 1.236 1.00 0.00 C +ATOM 602 CD GLU A 877 2.803 2.135 0.069 1.00 0.00 C +ATOM 603 OE1 GLU A 877 3.513 2.492 -0.889 1.00 0.00 O +ATOM 604 OE2 GLU A 877 1.564 2.318 0.118 1.00 0.00 O1- +ATOM 605 H GLU A 877 1.045 -0.308 4.169 1.00 0.00 H +ATOM 606 HA GLU A 877 3.649 -0.996 2.778 1.00 0.00 H +ATOM 607 HB2 GLU A 877 1.680 0.074 1.678 1.00 0.00 H +ATOM 608 HB3 GLU A 877 1.931 1.708 2.590 1.00 0.00 H +ATOM 609 HG2 GLU A 877 4.102 0.623 0.639 1.00 0.00 H +ATOM 610 HG3 GLU A 877 4.372 2.259 1.355 1.00 0.00 H +ATOM 611 N VAL A 878 5.384 0.880 3.877 1.00 0.00 N +ATOM 612 CA VAL A 878 6.307 1.834 4.485 1.00 0.00 C +ATOM 613 C VAL A 878 6.337 3.109 3.641 1.00 0.00 C +ATOM 614 O VAL A 878 6.462 3.037 2.403 1.00 0.00 O +ATOM 615 CB VAL A 878 7.717 1.226 4.638 1.00 0.00 C +ATOM 616 CG1 VAL A 878 8.706 2.277 5.083 1.00 0.00 C +ATOM 617 CG2 VAL A 878 7.675 0.087 5.655 1.00 0.00 C +ATOM 618 H VAL A 878 5.848 0.128 3.081 1.00 0.00 H +ATOM 619 HA VAL A 878 5.900 1.991 5.582 1.00 0.00 H +ATOM 620 HB VAL A 878 7.972 0.668 3.619 1.00 0.00 H +ATOM 621 HG11 VAL A 878 8.612 3.407 4.696 1.00 0.00 H +ATOM 622 HG12 VAL A 878 8.635 2.523 6.248 1.00 0.00 H +ATOM 623 HG13 VAL A 878 9.659 1.935 4.450 1.00 0.00 H +ATOM 624 HG21 VAL A 878 8.592 -0.615 5.319 1.00 0.00 H +ATOM 625 HG22 VAL A 878 7.559 0.279 6.832 1.00 0.00 H +ATOM 626 HG23 VAL A 878 6.890 -0.794 5.497 1.00 0.00 H +ATOM 627 N VAL A 879 6.203 4.254 4.318 1.00 0.00 N +ATOM 628 CA VAL A 879 6.131 5.578 3.681 1.00 0.00 C +ATOM 629 C VAL A 879 7.019 6.564 4.434 1.00 0.00 C +ATOM 630 O VAL A 879 7.392 6.333 5.606 1.00 0.00 O +ATOM 631 CB VAL A 879 4.686 6.153 3.663 1.00 0.00 C +ATOM 632 CG1 VAL A 879 3.797 5.364 2.735 1.00 0.00 C +ATOM 633 CG2 VAL A 879 4.081 6.198 5.079 1.00 0.00 C +ATOM 634 H VAL A 879 6.576 4.431 5.420 1.00 0.00 H +ATOM 635 HA VAL A 879 6.432 5.444 2.541 1.00 0.00 H +ATOM 636 HB VAL A 879 4.699 7.215 3.134 1.00 0.00 H +ATOM 637 HG11 VAL A 879 3.514 4.331 3.278 1.00 0.00 H +ATOM 638 HG12 VAL A 879 2.673 5.786 2.721 1.00 0.00 H +ATOM 639 HG13 VAL A 879 4.206 5.009 1.679 1.00 0.00 H +ATOM 640 HG21 VAL A 879 4.851 6.855 5.709 1.00 0.00 H +ATOM 641 HG22 VAL A 879 2.993 6.685 5.082 1.00 0.00 H +ATOM 642 HG23 VAL A 879 3.874 5.146 5.600 1.00 0.00 H +ATOM 643 N ALA A 880 7.365 7.650 3.749 1.00 0.00 N +ATOM 644 CA ALA A 880 8.040 8.794 4.349 1.00 0.00 C +ATOM 645 C ALA A 880 6.987 9.835 4.711 1.00 0.00 C +ATOM 646 O ALA A 880 6.075 10.098 3.928 1.00 0.00 O +ATOM 647 CB ALA A 880 9.076 9.383 3.372 1.00 0.00 C +ATOM 648 H ALA A 880 7.403 7.586 2.576 1.00 0.00 H +ATOM 649 HA ALA A 880 8.667 8.353 5.253 1.00 0.00 H +ATOM 650 HB1 ALA A 880 9.959 8.590 3.284 1.00 0.00 H +ATOM 651 HB2 ALA A 880 8.787 9.779 2.291 1.00 0.00 H +ATOM 652 HB3 ALA A 880 9.511 10.346 3.929 1.00 0.00 H +ATOM 653 N VAL A 881 7.106 10.408 5.904 1.00 0.00 N +ATOM 654 CA VAL A 881 6.151 11.391 6.408 1.00 0.00 C +ATOM 655 C VAL A 881 6.875 12.657 6.837 1.00 0.00 C +ATOM 656 O VAL A 881 7.756 12.608 7.719 1.00 0.00 O +ATOM 657 CB VAL A 881 5.389 10.833 7.613 1.00 0.00 C +ATOM 658 CG1 VAL A 881 4.368 11.862 8.102 1.00 0.00 C +ATOM 659 CG2 VAL A 881 4.727 9.498 7.238 1.00 0.00 C +ATOM 660 H VAL A 881 8.085 10.505 6.553 1.00 0.00 H +ATOM 661 HA VAL A 881 5.426 11.634 5.505 1.00 0.00 H +ATOM 662 HB VAL A 881 6.123 10.789 8.548 1.00 0.00 H +ATOM 663 HG11 VAL A 881 4.816 12.929 8.413 1.00 0.00 H +ATOM 664 HG12 VAL A 881 4.028 11.491 9.191 1.00 0.00 H +ATOM 665 HG13 VAL A 881 3.434 11.933 7.379 1.00 0.00 H +ATOM 666 HG21 VAL A 881 5.106 8.742 8.096 1.00 0.00 H +ATOM 667 HG22 VAL A 881 3.573 9.563 7.537 1.00 0.00 H +ATOM 668 HG23 VAL A 881 4.903 8.881 6.243 1.00 0.00 H +ATOM 669 N LYS A 882 6.529 13.780 6.206 1.00 0.00 N +ATOM 670 CA LYS A 882 7.073 15.061 6.602 1.00 0.00 C +ATOM 671 C LYS A 882 6.057 15.830 7.442 1.00 0.00 C +ATOM 672 O LYS A 882 4.883 15.920 7.087 1.00 0.00 O +ATOM 673 CB LYS A 882 7.519 15.884 5.385 1.00 0.00 C +ATOM 674 CG LYS A 882 8.202 17.210 5.784 1.00 0.00 C +ATOM 675 CD LYS A 882 8.850 17.915 4.599 1.00 0.00 C +ATOM 676 CE LYS A 882 9.591 19.167 5.045 1.00 0.00 C +ATOM 677 NZ LYS A 882 10.082 19.989 3.904 1.00 0.00 N1+ +ATOM 678 H LYS A 882 5.598 13.956 5.521 1.00 0.00 H +ATOM 679 HA LYS A 882 7.973 14.780 7.313 1.00 0.00 H +ATOM 680 HB2 LYS A 882 8.287 15.077 4.982 1.00 0.00 H +ATOM 681 HB3 LYS A 882 6.808 16.130 4.473 1.00 0.00 H +ATOM 682 HG2 LYS A 882 9.031 17.175 6.641 1.00 0.00 H +ATOM 683 HG3 LYS A 882 7.429 18.006 6.214 1.00 0.00 H +ATOM 684 HD2 LYS A 882 9.735 17.303 4.084 1.00 0.00 H +ATOM 685 HD3 LYS A 882 8.047 18.066 3.739 1.00 0.00 H +ATOM 686 HE2 LYS A 882 9.019 19.772 5.900 1.00 0.00 H +ATOM 687 HE3 LYS A 882 10.553 18.770 5.638 1.00 0.00 H +ATOM 688 HZ1 LYS A 882 11.155 20.406 4.252 1.00 0.00 H +ATOM 689 HZ2 LYS A 882 9.481 21.025 3.969 1.00 0.00 H +ATOM 690 HZ3 LYS A 882 10.119 19.628 2.773 1.00 0.00 H +ATOM 691 N LYS A 883 6.516 16.369 8.566 1.00 0.00 N +ATOM 692 CA LYS A 883 5.665 17.158 9.450 1.00 0.00 C +ATOM 693 C LYS A 883 6.427 18.383 9.959 1.00 0.00 C +ATOM 694 O LYS A 883 7.652 18.463 9.826 1.00 0.00 O +ATOM 695 CB LYS A 883 5.184 16.294 10.620 1.00 0.00 C +ATOM 696 CG LYS A 883 6.279 15.788 11.526 1.00 0.00 C +ATOM 697 CD LYS A 883 5.706 14.847 12.580 1.00 0.00 C +ATOM 698 CE LYS A 883 6.706 14.551 13.662 1.00 0.00 C +ATOM 699 NZ LYS A 883 6.244 13.417 14.512 1.00 0.00 N1+ +ATOM 700 H LYS A 883 7.624 16.496 8.943 1.00 0.00 H +ATOM 701 HA LYS A 883 4.780 17.609 8.801 1.00 0.00 H +ATOM 702 HB2 LYS A 883 4.408 17.007 11.184 1.00 0.00 H +ATOM 703 HB3 LYS A 883 4.692 15.422 9.998 1.00 0.00 H +ATOM 704 HG2 LYS A 883 6.876 15.018 10.855 1.00 0.00 H +ATOM 705 HG3 LYS A 883 6.791 16.651 12.173 1.00 0.00 H +ATOM 706 HD2 LYS A 883 5.094 13.881 12.256 1.00 0.00 H +ATOM 707 HD3 LYS A 883 4.901 15.541 13.132 1.00 0.00 H +ATOM 708 HE2 LYS A 883 7.714 14.934 13.150 1.00 0.00 H +ATOM 709 HE3 LYS A 883 6.945 15.227 14.625 1.00 0.00 H +ATOM 710 HZ1 LYS A 883 5.872 12.346 14.123 1.00 0.00 H +ATOM 711 HZ2 LYS A 883 6.816 12.992 15.483 1.00 0.00 H +ATOM 712 HZ3 LYS A 883 5.246 13.725 15.110 1.00 0.00 H +ATOM 713 N LEU A 884 5.695 19.332 10.543 1.00 0.00 N +ATOM 714 CA LEU A 884 6.291 20.541 11.114 1.00 0.00 C +ATOM 715 C LEU A 884 6.633 20.374 12.589 1.00 0.00 C +ATOM 716 O LEU A 884 5.890 19.748 13.338 1.00 0.00 O +ATOM 717 CB LEU A 884 5.341 21.724 10.965 1.00 0.00 C +ATOM 718 CG LEU A 884 4.880 22.059 9.550 1.00 0.00 C +ATOM 719 CD1 LEU A 884 3.891 23.203 9.593 1.00 0.00 C +ATOM 720 CD2 LEU A 884 6.069 22.413 8.664 1.00 0.00 C +ATOM 721 H LEU A 884 4.539 19.236 10.798 1.00 0.00 H +ATOM 722 HA LEU A 884 7.300 20.591 10.498 1.00 0.00 H +ATOM 723 HB2 LEU A 884 4.492 21.381 11.727 1.00 0.00 H +ATOM 724 HB3 LEU A 884 5.913 22.662 11.433 1.00 0.00 H +ATOM 725 HG LEU A 884 4.312 21.104 9.126 1.00 0.00 H +ATOM 726 HD11 LEU A 884 4.556 24.172 9.793 1.00 0.00 H +ATOM 727 HD12 LEU A 884 3.198 22.988 10.532 1.00 0.00 H +ATOM 728 HD13 LEU A 884 3.293 23.301 8.576 1.00 0.00 H +ATOM 729 HD21 LEU A 884 6.089 23.386 7.956 1.00 0.00 H +ATOM 730 HD22 LEU A 884 7.142 22.657 9.147 1.00 0.00 H +ATOM 731 HD23 LEU A 884 6.312 21.590 7.831 1.00 0.00 H +ATOM 732 N GLN A 885 7.755 20.957 13.001 1.00 0.00 N +ATOM 733 CA GLN A 885 8.146 20.978 14.413 1.00 0.00 C +ATOM 734 C GLN A 885 7.314 22.012 15.174 1.00 0.00 C +ATOM 735 O GLN A 885 6.898 21.788 16.325 1.00 0.00 O +ATOM 736 CB GLN A 885 9.623 21.366 14.551 1.00 0.00 C +ATOM 737 CG GLN A 885 10.633 20.433 13.866 1.00 0.00 C +ATOM 738 CD GLN A 885 12.020 21.070 13.772 1.00 0.00 C +ATOM 739 NE2 GLN A 885 12.822 20.611 12.818 1.00 0.00 N +ATOM 740 OE1 GLN A 885 12.359 21.969 14.549 1.00 0.00 O +ATOM 741 H GLN A 885 8.448 21.687 12.385 1.00 0.00 H +ATOM 742 HA GLN A 885 7.901 19.971 15.002 1.00 0.00 H +ATOM 743 HB2 GLN A 885 10.524 21.557 15.328 1.00 0.00 H +ATOM 744 HB3 GLN A 885 9.197 22.201 15.305 1.00 0.00 H +ATOM 745 HG2 GLN A 885 10.206 19.851 12.920 1.00 0.00 H +ATOM 746 HG3 GLN A 885 10.642 19.634 14.754 1.00 0.00 H +ATOM 747 HE21 GLN A 885 13.884 20.989 13.218 1.00 0.00 H +ATOM 748 HE22 GLN A 885 12.764 20.491 11.663 1.00 0.00 H +ATOM 749 N HIS A 886 7.135 23.161 14.527 1.00 0.00 N +ATOM 750 CA HIS A 886 6.379 24.284 15.058 1.00 0.00 C +ATOM 751 C HIS A 886 5.316 24.678 14.040 1.00 0.00 C +ATOM 752 O HIS A 886 5.599 25.350 13.046 1.00 0.00 O +ATOM 753 CB HIS A 886 7.303 25.466 15.319 1.00 0.00 C +ATOM 754 CG HIS A 886 8.283 25.230 16.429 1.00 0.00 C +ATOM 755 CD2 HIS A 886 9.517 24.670 16.431 1.00 0.00 C +ATOM 756 ND1 HIS A 886 8.024 25.593 17.733 1.00 0.00 N +ATOM 757 CE1 HIS A 886 9.056 25.267 18.492 1.00 0.00 C +ATOM 758 NE2 HIS A 886 9.976 24.706 17.727 1.00 0.00 N +ATOM 759 H HIS A 886 7.780 23.675 13.675 1.00 0.00 H +ATOM 760 HA HIS A 886 6.018 24.034 16.168 1.00 0.00 H +ATOM 761 HB2 HIS A 886 8.094 26.200 14.795 1.00 0.00 H +ATOM 762 HB3 HIS A 886 6.509 26.357 15.218 1.00 0.00 H +ATOM 763 HD1 HIS A 886 7.131 26.159 18.274 1.00 0.00 H +ATOM 764 HD2 HIS A 886 10.511 24.751 15.786 1.00 0.00 H +ATOM 765 HE1 HIS A 886 9.328 25.536 19.616 1.00 0.00 H +ATOM 766 N SER A 887 4.089 24.269 14.305 1.00 0.00 N +ATOM 767 CA SER A 887 2.999 24.429 13.343 1.00 0.00 C +ATOM 768 C SER A 887 2.200 25.689 13.657 1.00 0.00 C +ATOM 769 O SER A 887 1.041 25.627 14.066 1.00 0.00 O +ATOM 770 CB SER A 887 2.124 23.180 13.373 1.00 0.00 C +ATOM 771 OG SER A 887 1.903 22.764 14.712 1.00 0.00 O +ATOM 772 H SER A 887 4.043 24.319 15.494 1.00 0.00 H +ATOM 773 HA SER A 887 3.364 24.509 12.225 1.00 0.00 H +ATOM 774 HB2 SER A 887 2.491 22.076 13.118 1.00 0.00 H +ATOM 775 HB3 SER A 887 1.031 23.400 12.964 1.00 0.00 H +ATOM 776 HG SER A 887 2.494 23.413 15.494 1.00 0.00 H +ATOM 777 N THR A 888 2.853 26.834 13.483 1.00 0.00 N +ATOM 778 CA THR A 888 2.195 28.125 13.599 1.00 0.00 C +ATOM 779 C THR A 888 1.341 28.326 12.352 1.00 0.00 C +ATOM 780 O THR A 888 1.482 27.592 11.371 1.00 0.00 O +ATOM 781 CB THR A 888 3.220 29.272 13.679 1.00 0.00 C +ATOM 782 CG2 THR A 888 4.159 29.092 14.886 1.00 0.00 C +ATOM 783 OG1 THR A 888 3.995 29.301 12.475 1.00 0.00 O +ATOM 784 H THR A 888 4.018 26.919 13.672 1.00 0.00 H +ATOM 785 HA THR A 888 1.457 28.154 14.533 1.00 0.00 H +ATOM 786 HB THR A 888 2.670 30.321 13.744 1.00 0.00 H +ATOM 787 HG1 THR A 888 4.864 30.099 12.609 1.00 0.00 H +ATOM 788 HG21 THR A 888 5.340 29.005 14.700 1.00 0.00 H +ATOM 789 HG22 THR A 888 4.144 30.059 15.607 1.00 0.00 H +ATOM 790 HG23 THR A 888 3.894 28.345 15.791 1.00 0.00 H +ATOM 791 N GLU A 889 0.478 29.335 12.358 1.00 0.00 N +ATOM 792 CA GLU A 889 -0.383 29.536 11.194 1.00 0.00 C +ATOM 793 C GLU A 889 0.438 29.887 9.946 1.00 0.00 C +ATOM 794 O GLU A 889 0.128 29.423 8.852 1.00 0.00 O +ATOM 795 CB GLU A 889 -1.452 30.594 11.462 1.00 0.00 C +ATOM 796 CG GLU A 889 -2.529 30.644 10.379 1.00 0.00 C +ATOM 797 CD GLU A 889 -3.004 29.252 9.917 1.00 0.00 C +ATOM 798 OE1 GLU A 889 -3.766 28.582 10.666 1.00 0.00 O +ATOM 799 OE2 GLU A 889 -2.609 28.833 8.795 1.00 0.00 O1- +ATOM 800 H GLU A 889 0.254 30.030 13.297 1.00 0.00 H +ATOM 801 HA GLU A 889 -1.011 28.530 11.289 1.00 0.00 H +ATOM 802 HB2 GLU A 889 -1.130 31.745 11.554 1.00 0.00 H +ATOM 803 HB3 GLU A 889 -2.099 30.476 12.458 1.00 0.00 H +ATOM 804 HG2 GLU A 889 -2.368 31.208 9.342 1.00 0.00 H +ATOM 805 HG3 GLU A 889 -3.587 31.081 10.725 1.00 0.00 H +ATOM 806 N GLU A 890 1.490 30.680 10.135 1.00 0.00 N +ATOM 807 CA GLU A 890 2.403 31.072 9.062 1.00 0.00 C +ATOM 808 C GLU A 890 3.118 29.852 8.465 1.00 0.00 C +ATOM 809 O GLU A 890 3.207 29.696 7.238 1.00 0.00 O +ATOM 810 CB GLU A 890 3.454 32.055 9.594 1.00 0.00 C +ATOM 811 CG GLU A 890 2.918 33.454 9.965 1.00 0.00 C +ATOM 812 CD GLU A 890 2.201 33.522 11.316 1.00 0.00 C +ATOM 813 OE1 GLU A 890 2.379 32.612 12.165 1.00 0.00 O +ATOM 814 OE2 GLU A 890 1.442 34.502 11.522 1.00 0.00 O1- +ATOM 815 H GLU A 890 1.556 31.054 11.252 1.00 0.00 H +ATOM 816 HA GLU A 890 1.811 31.641 8.203 1.00 0.00 H +ATOM 817 HB2 GLU A 890 4.323 32.391 8.856 1.00 0.00 H +ATOM 818 HB3 GLU A 890 4.117 31.410 10.349 1.00 0.00 H +ATOM 819 HG2 GLU A 890 2.145 33.885 9.176 1.00 0.00 H +ATOM 820 HG3 GLU A 890 3.724 34.333 10.064 1.00 0.00 H +ATOM 821 N HIS A 891 3.636 28.990 9.337 1.00 0.00 N +ATOM 822 CA HIS A 891 4.281 27.745 8.882 1.00 0.00 C +ATOM 823 C HIS A 891 3.294 26.801 8.178 1.00 0.00 C +ATOM 824 O HIS A 891 3.653 26.183 7.180 1.00 0.00 O +ATOM 825 CB HIS A 891 4.978 27.025 10.039 1.00 0.00 C +ATOM 826 CG HIS A 891 6.312 27.611 10.391 1.00 0.00 C +ATOM 827 CD2 HIS A 891 6.812 28.858 10.216 1.00 0.00 C +ATOM 828 ND1 HIS A 891 7.323 26.871 10.968 1.00 0.00 N +ATOM 829 CE1 HIS A 891 8.380 27.643 11.151 1.00 0.00 C +ATOM 830 NE2 HIS A 891 8.096 28.854 10.702 1.00 0.00 N +ATOM 831 H HIS A 891 3.881 29.122 10.480 1.00 0.00 H +ATOM 832 HA HIS A 891 5.085 28.013 8.049 1.00 0.00 H +ATOM 833 HB2 HIS A 891 3.887 26.850 10.494 1.00 0.00 H +ATOM 834 HB3 HIS A 891 5.259 25.944 10.427 1.00 0.00 H +ATOM 835 HD1 HIS A 891 7.537 25.873 11.570 1.00 0.00 H +ATOM 836 HD2 HIS A 891 6.757 30.016 9.955 1.00 0.00 H +ATOM 837 HE1 HIS A 891 9.066 27.970 12.068 1.00 0.00 H +ATOM 838 N LEU A 892 2.065 26.705 8.687 1.00 0.00 N +ATOM 839 CA LEU A 892 1.061 25.810 8.091 1.00 0.00 C +ATOM 840 C LEU A 892 0.666 26.295 6.699 1.00 0.00 C +ATOM 841 O LEU A 892 0.456 25.492 5.784 1.00 0.00 O +ATOM 842 CB LEU A 892 -0.173 25.661 8.991 1.00 0.00 C +ATOM 843 CG LEU A 892 0.025 24.761 10.218 1.00 0.00 C +ATOM 844 CD1 LEU A 892 -1.120 24.897 11.215 1.00 0.00 C +ATOM 845 CD2 LEU A 892 0.199 23.299 9.811 1.00 0.00 C +ATOM 846 H LEU A 892 1.629 27.464 9.471 1.00 0.00 H +ATOM 847 HA LEU A 892 1.515 24.753 7.822 1.00 0.00 H +ATOM 848 HB2 LEU A 892 -1.079 25.488 8.231 1.00 0.00 H +ATOM 849 HB3 LEU A 892 -0.746 26.643 9.373 1.00 0.00 H +ATOM 850 HG LEU A 892 0.974 25.202 10.777 1.00 0.00 H +ATOM 851 HD11 LEU A 892 -2.242 24.792 10.813 1.00 0.00 H +ATOM 852 HD12 LEU A 892 -1.171 24.120 12.128 1.00 0.00 H +ATOM 853 HD13 LEU A 892 -1.213 25.873 11.914 1.00 0.00 H +ATOM 854 HD21 LEU A 892 -0.909 22.872 9.868 1.00 0.00 H +ATOM 855 HD22 LEU A 892 0.356 22.967 8.677 1.00 0.00 H +ATOM 856 HD23 LEU A 892 0.999 22.753 10.508 1.00 0.00 H +ATOM 857 N ARG A 893 0.591 27.610 6.523 1.00 0.00 N +ATOM 858 CA ARG A 893 0.264 28.157 5.223 1.00 0.00 C +ATOM 859 C ARG A 893 1.370 27.845 4.212 1.00 0.00 C +ATOM 860 O ARG A 893 1.103 27.424 3.081 1.00 0.00 O +ATOM 861 CB ARG A 893 0.013 29.664 5.314 1.00 0.00 C +ATOM 862 CG ARG A 893 -0.622 30.240 4.076 1.00 0.00 C +ATOM 863 CD ARG A 893 -0.168 31.637 4.598 1.00 0.00 C +ATOM 864 NE ARG A 893 -1.322 32.462 4.420 1.00 0.00 N +ATOM 865 CZ ARG A 893 -2.025 31.929 3.415 1.00 0.00 C +ATOM 866 NH1 ARG A 893 -1.280 31.265 2.562 1.00 0.00 N1+ +ATOM 867 NH2 ARG A 893 -2.994 31.006 3.547 1.00 0.00 N +ATOM 868 H ARG A 893 0.842 28.357 7.396 1.00 0.00 H +ATOM 869 HA ARG A 893 -0.710 27.483 5.105 1.00 0.00 H +ATOM 870 HB2 ARG A 893 1.008 30.212 5.675 1.00 0.00 H +ATOM 871 HB3 ARG A 893 -0.751 29.737 6.220 1.00 0.00 H +ATOM 872 HG2 ARG A 893 -0.134 29.700 3.132 1.00 0.00 H +ATOM 873 HG3 ARG A 893 -1.576 29.567 4.325 1.00 0.00 H +ATOM 874 HD2 ARG A 893 0.286 32.414 5.406 1.00 0.00 H +ATOM 875 HD3 ARG A 893 0.977 31.663 4.223 1.00 0.00 H +ATOM 876 HE ARG A 893 -1.868 33.448 4.790 1.00 0.00 H +ATOM 877 HH11 ARG A 893 -1.938 31.102 1.582 1.00 0.00 H +ATOM 878 HH12 ARG A 893 -0.200 31.347 2.088 1.00 0.00 H +ATOM 879 HH21 ARG A 893 -3.685 31.005 4.519 1.00 0.00 H +ATOM 880 HH22 ARG A 893 -3.880 30.954 2.750 1.00 0.00 H +ATOM 881 N ASP A 894 2.620 28.025 4.623 1.00 0.00 N +ATOM 882 CA ASP A 894 3.737 27.712 3.751 1.00 0.00 C +ATOM 883 C ASP A 894 3.813 26.210 3.428 1.00 0.00 C +ATOM 884 O ASP A 894 4.080 25.830 2.283 1.00 0.00 O +ATOM 885 CB ASP A 894 5.049 28.199 4.381 1.00 0.00 C +ATOM 886 CG ASP A 894 5.200 29.719 4.329 1.00 0.00 C +ATOM 887 OD1 ASP A 894 4.532 30.372 3.502 1.00 0.00 O +ATOM 888 OD2 ASP A 894 6.002 30.262 5.117 1.00 0.00 O1- +ATOM 889 H ASP A 894 3.082 28.608 5.539 1.00 0.00 H +ATOM 890 HA ASP A 894 3.650 28.149 2.654 1.00 0.00 H +ATOM 891 HB2 ASP A 894 5.619 28.046 5.419 1.00 0.00 H +ATOM 892 HB3 ASP A 894 5.841 27.495 3.824 1.00 0.00 H +ATOM 893 N PHE A 895 3.555 25.367 4.425 1.00 0.00 N +ATOM 894 CA PHE A 895 3.611 23.921 4.236 1.00 0.00 C +ATOM 895 C PHE A 895 2.522 23.448 3.249 1.00 0.00 C +ATOM 896 O PHE A 895 2.777 22.591 2.392 1.00 0.00 O +ATOM 897 CB PHE A 895 3.498 23.208 5.588 1.00 0.00 C +ATOM 898 CG PHE A 895 3.856 21.741 5.564 1.00 0.00 C +ATOM 899 CD1 PHE A 895 4.958 21.274 4.847 1.00 0.00 C +ATOM 900 CD2 PHE A 895 3.121 20.834 6.309 1.00 0.00 C +ATOM 901 CE1 PHE A 895 5.295 19.925 4.849 1.00 0.00 C +ATOM 902 CE2 PHE A 895 3.450 19.478 6.318 1.00 0.00 C +ATOM 903 CZ PHE A 895 4.545 19.025 5.587 1.00 0.00 C +ATOM 904 H PHE A 895 3.554 26.020 5.401 1.00 0.00 H +ATOM 905 HA PHE A 895 4.731 23.829 3.844 1.00 0.00 H +ATOM 906 HB2 PHE A 895 4.392 23.683 6.210 1.00 0.00 H +ATOM 907 HB3 PHE A 895 2.518 23.233 6.261 1.00 0.00 H +ATOM 908 HD1 PHE A 895 5.931 21.954 4.864 1.00 0.00 H +ATOM 909 HD2 PHE A 895 2.394 20.928 7.236 1.00 0.00 H +ATOM 910 HE1 PHE A 895 6.406 19.747 4.488 1.00 0.00 H +ATOM 911 HE2 PHE A 895 3.027 18.770 7.162 1.00 0.00 H +ATOM 912 HZ PHE A 895 5.181 18.115 5.983 1.00 0.00 H +ATOM 913 N GLU A 896 1.317 24.002 3.347 1.00 0.00 N +ATOM 914 CA GLU A 896 0.272 23.602 2.398 1.00 0.00 C +ATOM 915 C GLU A 896 0.631 23.993 0.956 1.00 0.00 C +ATOM 916 O GLU A 896 0.321 23.259 0.020 1.00 0.00 O +ATOM 917 CB GLU A 896 -1.092 24.141 2.808 1.00 0.00 C +ATOM 918 CG GLU A 896 -2.239 23.519 2.028 1.00 0.00 C +ATOM 919 CD GLU A 896 -3.586 23.712 2.701 1.00 0.00 C +ATOM 920 OE1 GLU A 896 -3.681 24.563 3.609 1.00 0.00 O +ATOM 921 OE2 GLU A 896 -4.548 23.001 2.322 1.00 0.00 O1- +ATOM 922 H GLU A 896 1.245 24.713 4.280 1.00 0.00 H +ATOM 923 HA GLU A 896 0.109 22.443 2.582 1.00 0.00 H +ATOM 924 HB2 GLU A 896 -1.993 24.865 3.136 1.00 0.00 H +ATOM 925 HB3 GLU A 896 -0.570 25.105 3.284 1.00 0.00 H +ATOM 926 HG2 GLU A 896 -2.625 23.961 0.985 1.00 0.00 H +ATOM 927 HG3 GLU A 896 -2.287 22.345 1.853 1.00 0.00 H +ATOM 928 N ARG A 897 1.318 25.119 0.769 1.00 0.00 N +ATOM 929 CA ARG A 897 1.838 25.456 -0.591 1.00 0.00 C +ATOM 930 C ARG A 897 2.886 24.459 -1.070 1.00 0.00 C +ATOM 931 O ARG A 897 2.886 24.070 -2.254 1.00 0.00 O +ATOM 932 CB ARG A 897 2.435 26.860 -0.623 1.00 0.00 C +ATOM 933 CG ARG A 897 1.455 27.971 -0.326 1.00 0.00 C +ATOM 934 CD ARG A 897 2.165 29.312 -0.381 1.00 0.00 C +ATOM 935 NE ARG A 897 1.470 30.349 0.376 1.00 0.00 N +ATOM 936 CZ ARG A 897 1.920 31.593 0.534 1.00 0.00 C +ATOM 937 NH1 ARG A 897 3.075 31.971 -0.012 1.00 0.00 N1+ +ATOM 938 NH2 ARG A 897 1.213 32.466 1.245 1.00 0.00 N +ATOM 939 H ARG A 897 1.526 25.834 1.682 1.00 0.00 H +ATOM 940 HA ARG A 897 0.962 25.401 -1.390 1.00 0.00 H +ATOM 941 HB2 ARG A 897 2.750 27.045 -1.749 1.00 0.00 H +ATOM 942 HB3 ARG A 897 3.512 26.892 -0.099 1.00 0.00 H +ATOM 943 HG2 ARG A 897 0.614 27.648 0.466 1.00 0.00 H +ATOM 944 HG3 ARG A 897 0.697 27.961 -1.237 1.00 0.00 H +ATOM 945 HD2 ARG A 897 2.182 29.619 -1.530 1.00 0.00 H +ATOM 946 HD3 ARG A 897 3.178 29.268 0.250 1.00 0.00 H +ATOM 947 HE ARG A 897 0.755 29.755 1.101 1.00 0.00 H +ATOM 948 HH11 ARG A 897 3.513 31.994 -1.116 1.00 0.00 H +ATOM 949 HH12 ARG A 897 3.799 32.611 0.689 1.00 0.00 H +ATOM 950 HH21 ARG A 897 0.959 33.246 2.105 1.00 0.00 H +ATOM 951 HH22 ARG A 897 1.417 33.418 0.552 1.00 0.00 H +ATOM 952 N GLU A 898 3.778 24.055 -0.160 1.00 0.00 N +ATOM 953 CA GLU A 898 4.789 23.020 -0.441 1.00 0.00 C +ATOM 954 C GLU A 898 4.117 21.724 -0.896 1.00 0.00 C +ATOM 955 O GLU A 898 4.528 21.110 -1.891 1.00 0.00 O +ATOM 956 CB GLU A 898 5.665 22.767 0.807 1.00 0.00 C +ATOM 957 CG GLU A 898 6.694 21.637 0.690 1.00 0.00 C +ATOM 958 CD GLU A 898 7.526 21.462 1.958 1.00 0.00 C +ATOM 959 OE1 GLU A 898 7.495 22.347 2.841 1.00 0.00 O +ATOM 960 OE2 GLU A 898 8.215 20.424 2.064 1.00 0.00 O1- +ATOM 961 H GLU A 898 4.158 24.548 0.839 1.00 0.00 H +ATOM 962 HA GLU A 898 5.505 23.523 -1.247 1.00 0.00 H +ATOM 963 HB2 GLU A 898 5.171 22.407 1.825 1.00 0.00 H +ATOM 964 HB3 GLU A 898 6.322 23.760 0.937 1.00 0.00 H +ATOM 965 HG2 GLU A 898 7.597 21.985 -0.002 1.00 0.00 H +ATOM 966 HG3 GLU A 898 6.345 20.527 0.457 1.00 0.00 H +ATOM 967 N ILE A 899 3.079 21.309 -0.169 1.00 0.00 N +ATOM 968 CA ILE A 899 2.328 20.105 -0.537 1.00 0.00 C +ATOM 969 C ILE A 899 1.724 20.230 -1.956 1.00 0.00 C +ATOM 970 O ILE A 899 1.803 19.290 -2.764 1.00 0.00 O +ATOM 971 CB ILE A 899 1.248 19.785 0.522 1.00 0.00 C +ATOM 972 CG1 ILE A 899 1.933 19.403 1.854 1.00 0.00 C +ATOM 973 CG2 ILE A 899 0.353 18.646 0.059 1.00 0.00 C +ATOM 974 CD1 ILE A 899 1.011 19.354 3.060 1.00 0.00 C +ATOM 975 H ILE A 899 2.932 21.820 0.872 1.00 0.00 H +ATOM 976 HA ILE A 899 3.106 19.316 -0.956 1.00 0.00 H +ATOM 977 HB ILE A 899 0.472 20.681 0.594 1.00 0.00 H +ATOM 978 HG12 ILE A 899 2.737 20.036 2.463 1.00 0.00 H +ATOM 979 HG13 ILE A 899 2.738 18.693 1.342 1.00 0.00 H +ATOM 980 HG21 ILE A 899 -0.694 18.857 0.610 1.00 0.00 H +ATOM 981 HG22 ILE A 899 1.038 17.674 0.027 1.00 0.00 H +ATOM 982 HG23 ILE A 899 -0.247 18.710 -0.974 1.00 0.00 H +ATOM 983 HD11 ILE A 899 0.829 20.463 3.469 1.00 0.00 H +ATOM 984 HD12 ILE A 899 1.188 18.639 3.998 1.00 0.00 H +ATOM 985 HD13 ILE A 899 -0.103 18.919 2.951 1.00 0.00 H +ATOM 986 N GLU A 900 1.138 21.383 -2.259 1.00 0.00 N +ATOM 987 CA GLU A 900 0.573 21.619 -3.594 1.00 0.00 C +ATOM 988 C GLU A 900 1.651 21.608 -4.680 1.00 0.00 C +ATOM 989 O GLU A 900 1.436 21.101 -5.782 1.00 0.00 O +ATOM 990 CB GLU A 900 -0.225 22.915 -3.633 1.00 0.00 C +ATOM 991 CG GLU A 900 -1.522 22.848 -2.829 1.00 0.00 C +ATOM 992 CD GLU A 900 -2.552 21.903 -3.427 1.00 0.00 C +ATOM 993 OE1 GLU A 900 -2.635 21.792 -4.680 1.00 0.00 O +ATOM 994 OE2 GLU A 900 -3.305 21.294 -2.638 1.00 0.00 O1- +ATOM 995 H GLU A 900 1.074 22.304 -1.530 1.00 0.00 H +ATOM 996 HA GLU A 900 -0.263 20.836 -3.900 1.00 0.00 H +ATOM 997 HB2 GLU A 900 -0.603 23.237 -4.716 1.00 0.00 H +ATOM 998 HB3 GLU A 900 0.456 23.890 -3.501 1.00 0.00 H +ATOM 999 HG2 GLU A 900 -1.617 24.017 -2.572 1.00 0.00 H +ATOM 1000 HG3 GLU A 900 -2.139 22.754 -1.798 1.00 0.00 H +ATOM 1001 N ILE A 901 2.814 22.164 -4.369 1.00 0.00 N +ATOM 1002 CA ILE A 901 3.931 22.122 -5.306 1.00 0.00 C +ATOM 1003 C ILE A 901 4.297 20.678 -5.609 1.00 0.00 C +ATOM 1004 O ILE A 901 4.336 20.276 -6.779 1.00 0.00 O +ATOM 1005 CB ILE A 901 5.141 22.931 -4.775 1.00 0.00 C +ATOM 1006 CG1 ILE A 901 4.873 24.424 -4.956 1.00 0.00 C +ATOM 1007 CG2 ILE A 901 6.435 22.528 -5.497 1.00 0.00 C +ATOM 1008 CD1 ILE A 901 5.734 25.343 -4.081 1.00 0.00 C +ATOM 1009 H ILE A 901 3.114 22.726 -3.385 1.00 0.00 H +ATOM 1010 HA ILE A 901 3.365 22.645 -6.204 1.00 0.00 H +ATOM 1011 HB ILE A 901 5.280 22.634 -3.640 1.00 0.00 H +ATOM 1012 HG12 ILE A 901 4.918 24.797 -6.090 1.00 0.00 H +ATOM 1013 HG13 ILE A 901 3.746 24.788 -4.771 1.00 0.00 H +ATOM 1014 HG21 ILE A 901 6.510 23.097 -6.538 1.00 0.00 H +ATOM 1015 HG22 ILE A 901 7.408 22.809 -4.851 1.00 0.00 H +ATOM 1016 HG23 ILE A 901 6.747 21.380 -5.541 1.00 0.00 H +ATOM 1017 HD11 ILE A 901 6.749 25.023 -3.528 1.00 0.00 H +ATOM 1018 HD12 ILE A 901 5.172 25.887 -3.174 1.00 0.00 H +ATOM 1019 HD13 ILE A 901 6.080 26.281 -4.743 1.00 0.00 H +ATOM 1020 N LEU A 902 4.512 19.876 -4.576 1.00 0.00 N +ATOM 1021 CA LEU A 902 4.946 18.497 -4.801 1.00 0.00 C +ATOM 1022 C LEU A 902 3.875 17.667 -5.513 1.00 0.00 C +ATOM 1023 O LEU A 902 4.187 16.870 -6.400 1.00 0.00 O +ATOM 1024 CB LEU A 902 5.390 17.826 -3.503 1.00 0.00 C +ATOM 1025 CG LEU A 902 5.976 16.413 -3.653 1.00 0.00 C +ATOM 1026 CD1 LEU A 902 7.215 16.381 -4.574 1.00 0.00 C +ATOM 1027 CD2 LEU A 902 6.343 15.850 -2.301 1.00 0.00 C +ATOM 1028 H LEU A 902 4.925 20.307 -3.560 1.00 0.00 H +ATOM 1029 HA LEU A 902 5.909 18.556 -5.483 1.00 0.00 H +ATOM 1030 HB2 LEU A 902 6.232 18.534 -3.035 1.00 0.00 H +ATOM 1031 HB3 LEU A 902 4.430 17.832 -2.803 1.00 0.00 H +ATOM 1032 HG LEU A 902 5.240 15.652 -4.183 1.00 0.00 H +ATOM 1033 HD11 LEU A 902 7.003 16.587 -5.728 1.00 0.00 H +ATOM 1034 HD12 LEU A 902 7.514 15.237 -4.686 1.00 0.00 H +ATOM 1035 HD13 LEU A 902 8.031 17.134 -4.130 1.00 0.00 H +ATOM 1036 HD21 LEU A 902 7.507 15.760 -2.019 1.00 0.00 H +ATOM 1037 HD22 LEU A 902 5.907 14.762 -2.124 1.00 0.00 H +ATOM 1038 HD23 LEU A 902 6.075 16.590 -1.401 1.00 0.00 H +ATOM 1039 N LYS A 903 2.613 17.859 -5.135 1.00 0.00 N +ATOM 1040 CA LYS A 903 1.513 17.148 -5.767 1.00 0.00 C +ATOM 1041 C LYS A 903 1.445 17.453 -7.267 1.00 0.00 C +ATOM 1042 O LYS A 903 1.080 16.587 -8.058 1.00 0.00 O +ATOM 1043 CB LYS A 903 0.191 17.506 -5.068 1.00 0.00 C +ATOM 1044 CG LYS A 903 -1.033 16.796 -5.603 1.00 0.00 C +ATOM 1045 CD LYS A 903 -2.231 16.880 -4.620 1.00 0.00 C +ATOM 1046 CE LYS A 903 -2.487 18.279 -4.089 1.00 0.00 C +ATOM 1047 NZ LYS A 903 -3.816 18.418 -3.364 1.00 0.00 N1+ +ATOM 1048 H LYS A 903 2.576 18.282 -4.040 1.00 0.00 H +ATOM 1049 HA LYS A 903 1.639 15.974 -5.880 1.00 0.00 H +ATOM 1050 HB2 LYS A 903 -0.137 18.575 -5.459 1.00 0.00 H +ATOM 1051 HB3 LYS A 903 0.502 17.009 -4.040 1.00 0.00 H +ATOM 1052 HG2 LYS A 903 -1.613 17.164 -6.590 1.00 0.00 H +ATOM 1053 HG3 LYS A 903 -1.030 15.643 -5.886 1.00 0.00 H +ATOM 1054 HD2 LYS A 903 -3.142 16.349 -5.187 1.00 0.00 H +ATOM 1055 HD3 LYS A 903 -2.068 16.149 -3.701 1.00 0.00 H +ATOM 1056 HE2 LYS A 903 -2.587 18.938 -5.069 1.00 0.00 H +ATOM 1057 HE3 LYS A 903 -1.619 18.683 -3.382 1.00 0.00 H +ATOM 1058 HZ1 LYS A 903 -4.544 19.364 -3.246 1.00 0.00 H +ATOM 1059 HZ2 LYS A 903 -4.655 17.738 -3.876 1.00 0.00 H +ATOM 1060 HZ3 LYS A 903 -3.706 18.036 -2.232 1.00 0.00 H +ATOM 1061 N SER A 904 1.822 18.670 -7.657 1.00 0.00 N +ATOM 1062 CA SER A 904 1.805 19.086 -9.058 1.00 0.00 C +ATOM 1063 C SER A 904 2.936 18.509 -9.923 1.00 0.00 C +ATOM 1064 O SER A 904 2.902 18.658 -11.142 1.00 0.00 O +ATOM 1065 CB SER A 904 1.825 20.622 -9.156 1.00 0.00 C +ATOM 1066 OG SER A 904 3.125 21.162 -8.914 1.00 0.00 O +ATOM 1067 H SER A 904 2.089 19.548 -6.922 1.00 0.00 H +ATOM 1068 HA SER A 904 0.791 18.724 -9.570 1.00 0.00 H +ATOM 1069 HB2 SER A 904 1.397 20.919 -10.235 1.00 0.00 H +ATOM 1070 HB3 SER A 904 0.808 20.912 -8.617 1.00 0.00 H +ATOM 1071 HG SER A 904 2.960 22.033 -8.140 1.00 0.00 H +ATOM 1072 N LEU A 905 3.943 17.893 -9.303 1.00 0.00 N +ATOM 1073 CA LEU A 905 5.129 17.409 -10.018 1.00 0.00 C +ATOM 1074 C LEU A 905 5.066 15.896 -10.228 1.00 0.00 C +ATOM 1075 O LEU A 905 4.887 15.143 -9.274 1.00 0.00 O +ATOM 1076 CB LEU A 905 6.392 17.760 -9.225 1.00 0.00 C +ATOM 1077 CG LEU A 905 6.638 19.251 -8.980 1.00 0.00 C +ATOM 1078 CD1 LEU A 905 7.720 19.457 -7.898 1.00 0.00 C +ATOM 1079 CD2 LEU A 905 7.018 19.951 -10.292 1.00 0.00 C +ATOM 1080 H LEU A 905 4.130 17.956 -8.143 1.00 0.00 H +ATOM 1081 HA LEU A 905 5.084 18.214 -10.885 1.00 0.00 H +ATOM 1082 HB2 LEU A 905 6.207 16.704 -8.676 1.00 0.00 H +ATOM 1083 HB3 LEU A 905 7.515 17.407 -9.106 1.00 0.00 H +ATOM 1084 HG LEU A 905 5.628 19.777 -8.664 1.00 0.00 H +ATOM 1085 HD11 LEU A 905 8.211 20.538 -7.782 1.00 0.00 H +ATOM 1086 HD12 LEU A 905 8.684 18.880 -7.477 1.00 0.00 H +ATOM 1087 HD13 LEU A 905 7.125 19.467 -6.868 1.00 0.00 H +ATOM 1088 HD21 LEU A 905 8.181 19.755 -10.444 1.00 0.00 H +ATOM 1089 HD22 LEU A 905 6.820 19.747 -11.459 1.00 0.00 H +ATOM 1090 HD23 LEU A 905 6.396 20.963 -10.375 1.00 0.00 H +ATOM 1091 N GLN A 906 5.200 15.463 -11.480 1.00 0.00 N +ATOM 1092 CA GLN A 906 5.265 14.050 -11.814 1.00 0.00 C +ATOM 1093 C GLN A 906 6.434 13.830 -12.770 1.00 0.00 C +ATOM 1094 O GLN A 906 6.343 14.148 -13.956 1.00 0.00 O +ATOM 1095 CB GLN A 906 3.974 13.599 -12.471 1.00 0.00 C +ATOM 1096 CG GLN A 906 2.731 13.805 -11.638 1.00 0.00 C +ATOM 1097 CD GLN A 906 1.514 13.197 -12.304 1.00 0.00 C +ATOM 1098 NE2 GLN A 906 0.540 14.039 -12.651 1.00 0.00 N +ATOM 1099 OE1 GLN A 906 1.456 11.982 -12.521 1.00 0.00 O +ATOM 1100 H GLN A 906 6.185 15.797 -12.028 1.00 0.00 H +ATOM 1101 HA GLN A 906 5.254 13.258 -10.927 1.00 0.00 H +ATOM 1102 HB2 GLN A 906 4.044 12.424 -12.687 1.00 0.00 H +ATOM 1103 HB3 GLN A 906 3.734 14.101 -13.532 1.00 0.00 H +ATOM 1104 HG2 GLN A 906 2.582 13.204 -10.617 1.00 0.00 H +ATOM 1105 HG3 GLN A 906 2.512 14.966 -11.494 1.00 0.00 H +ATOM 1106 HE21 GLN A 906 0.453 15.211 -12.450 1.00 0.00 H +ATOM 1107 HE22 GLN A 906 -0.463 13.693 -13.181 1.00 0.00 H +ATOM 1108 N HIS A 907 7.536 13.305 -12.246 1.00 0.00 N +ATOM 1109 CA HIS A 907 8.749 13.124 -13.040 1.00 0.00 C +ATOM 1110 C HIS A 907 9.585 12.047 -12.380 1.00 0.00 C +ATOM 1111 O HIS A 907 9.583 11.918 -11.147 1.00 0.00 O +ATOM 1112 CB HIS A 907 9.506 14.468 -13.125 1.00 0.00 C +ATOM 1113 CG HIS A 907 10.682 14.470 -14.061 1.00 0.00 C +ATOM 1114 CD2 HIS A 907 10.815 14.924 -15.334 1.00 0.00 C +ATOM 1115 ND1 HIS A 907 11.919 13.988 -13.701 1.00 0.00 N +ATOM 1116 CE1 HIS A 907 12.762 14.126 -14.711 1.00 0.00 C +ATOM 1117 NE2 HIS A 907 12.117 14.686 -15.718 1.00 0.00 N +ATOM 1118 H HIS A 907 7.491 12.950 -11.115 1.00 0.00 H +ATOM 1119 HA HIS A 907 8.405 12.709 -14.102 1.00 0.00 H +ATOM 1120 HB2 HIS A 907 8.574 15.027 -12.618 1.00 0.00 H +ATOM 1121 HB3 HIS A 907 10.006 15.453 -12.656 1.00 0.00 H +ATOM 1122 HD1 HIS A 907 12.361 14.569 -12.771 1.00 0.00 H +ATOM 1123 HD2 HIS A 907 10.081 15.226 -16.213 1.00 0.00 H +ATOM 1124 HE1 HIS A 907 13.916 13.964 -14.892 1.00 0.00 H +ATOM 1125 N ASP A 908 10.306 11.287 -13.204 1.00 0.00 N +ATOM 1126 CA ASP A 908 11.141 10.178 -12.737 1.00 0.00 C +ATOM 1127 C ASP A 908 12.171 10.581 -11.676 1.00 0.00 C +ATOM 1128 O ASP A 908 12.539 9.762 -10.852 1.00 0.00 O +ATOM 1129 CB ASP A 908 11.893 9.546 -13.915 1.00 0.00 C +ATOM 1130 CG ASP A 908 10.983 8.760 -14.855 1.00 0.00 C +ATOM 1131 OD1 ASP A 908 9.834 8.440 -14.485 1.00 0.00 O +ATOM 1132 OD2 ASP A 908 11.446 8.466 -15.972 1.00 0.00 O1- +ATOM 1133 H ASP A 908 10.196 11.372 -14.381 1.00 0.00 H +ATOM 1134 HA ASP A 908 10.296 9.437 -12.364 1.00 0.00 H +ATOM 1135 HB2 ASP A 908 12.351 10.161 -14.836 1.00 0.00 H +ATOM 1136 HB3 ASP A 908 12.857 8.865 -13.758 1.00 0.00 H +ATOM 1137 N ASN A 909 12.628 11.836 -11.702 1.00 0.00 N +ATOM 1138 CA ASN A 909 13.660 12.321 -10.775 1.00 0.00 C +ATOM 1139 C ASN A 909 13.134 13.351 -9.760 1.00 0.00 C +ATOM 1140 O ASN A 909 13.869 14.227 -9.312 1.00 0.00 O +ATOM 1141 CB ASN A 909 14.846 12.880 -11.579 1.00 0.00 C +ATOM 1142 CG ASN A 909 15.329 11.901 -12.648 1.00 0.00 C +ATOM 1143 ND2 ASN A 909 15.760 10.723 -12.218 1.00 0.00 N +ATOM 1144 OD1 ASN A 909 15.292 12.196 -13.847 1.00 0.00 O +ATOM 1145 H ASN A 909 12.644 12.198 -12.828 1.00 0.00 H +ATOM 1146 HA ASN A 909 14.073 11.352 -10.238 1.00 0.00 H +ATOM 1147 HB2 ASN A 909 15.401 13.673 -12.286 1.00 0.00 H +ATOM 1148 HB3 ASN A 909 15.432 13.471 -10.719 1.00 0.00 H +ATOM 1149 HD21 ASN A 909 16.407 10.773 -11.232 1.00 0.00 H +ATOM 1150 HD22 ASN A 909 15.744 9.887 -13.053 1.00 0.00 H +ATOM 1151 N ILE A 910 11.848 13.236 -9.417 1.00 0.00 N +ATOM 1152 CA ILE A 910 11.233 13.992 -8.324 1.00 0.00 C +ATOM 1153 C ILE A 910 10.492 12.995 -7.420 1.00 0.00 C +ATOM 1154 O ILE A 910 9.744 12.161 -7.908 1.00 0.00 O +ATOM 1155 CB ILE A 910 10.285 15.070 -8.869 1.00 0.00 C +ATOM 1156 CG1 ILE A 910 11.099 16.130 -9.656 1.00 0.00 C +ATOM 1157 CG2 ILE A 910 9.481 15.702 -7.727 1.00 0.00 C +ATOM 1158 CD1 ILE A 910 10.306 17.295 -10.189 1.00 0.00 C +ATOM 1159 H ILE A 910 11.019 12.920 -10.192 1.00 0.00 H +ATOM 1160 HA ILE A 910 12.126 14.442 -7.690 1.00 0.00 H +ATOM 1161 HB ILE A 910 9.423 14.592 -9.533 1.00 0.00 H +ATOM 1162 HG12 ILE A 910 11.716 15.655 -10.551 1.00 0.00 H +ATOM 1163 HG13 ILE A 910 11.921 16.503 -8.875 1.00 0.00 H +ATOM 1164 HG21 ILE A 910 10.132 15.827 -6.730 1.00 0.00 H +ATOM 1165 HG22 ILE A 910 8.536 14.986 -7.601 1.00 0.00 H +ATOM 1166 HG23 ILE A 910 9.095 16.821 -7.835 1.00 0.00 H +ATOM 1167 HD11 ILE A 910 10.983 17.630 -11.110 1.00 0.00 H +ATOM 1168 HD12 ILE A 910 10.555 18.282 -9.545 1.00 0.00 H +ATOM 1169 HD13 ILE A 910 9.147 17.175 -10.378 1.00 0.00 H +ATOM 1170 N VAL A 911 10.703 13.088 -6.108 1.00 0.00 N +ATOM 1171 CA VAL A 911 10.096 12.151 -5.149 1.00 0.00 C +ATOM 1172 C VAL A 911 8.563 12.160 -5.302 1.00 0.00 C +ATOM 1173 O VAL A 911 7.969 13.208 -5.518 1.00 0.00 O +ATOM 1174 CB VAL A 911 10.520 12.457 -3.677 1.00 0.00 C +ATOM 1175 CG1 VAL A 911 9.999 13.838 -3.196 1.00 0.00 C +ATOM 1176 CG2 VAL A 911 10.082 11.325 -2.719 1.00 0.00 C +ATOM 1177 H VAL A 911 11.454 13.833 -5.597 1.00 0.00 H +ATOM 1178 HA VAL A 911 10.710 11.145 -5.271 1.00 0.00 H +ATOM 1179 HB VAL A 911 11.694 12.372 -3.810 1.00 0.00 H +ATOM 1180 HG11 VAL A 911 10.018 14.723 -3.990 1.00 0.00 H +ATOM 1181 HG12 VAL A 911 10.568 14.249 -2.218 1.00 0.00 H +ATOM 1182 HG13 VAL A 911 8.912 13.858 -2.694 1.00 0.00 H +ATOM 1183 HG21 VAL A 911 11.122 10.941 -2.264 1.00 0.00 H +ATOM 1184 HG22 VAL A 911 9.427 11.826 -1.853 1.00 0.00 H +ATOM 1185 HG23 VAL A 911 9.623 10.234 -2.549 1.00 0.00 H +ATOM 1186 N LYS A 912 7.945 10.988 -5.198 1.00 0.00 N +ATOM 1187 CA LYS A 912 6.494 10.863 -5.424 1.00 0.00 C +ATOM 1188 C LYS A 912 5.651 11.251 -4.204 1.00 0.00 C +ATOM 1189 O LYS A 912 5.829 10.711 -3.114 1.00 0.00 O +ATOM 1190 CB LYS A 912 6.146 9.434 -5.850 1.00 0.00 C +ATOM 1191 CG LYS A 912 6.659 9.069 -7.208 1.00 0.00 C +ATOM 1192 CD LYS A 912 6.465 7.589 -7.508 1.00 0.00 C +ATOM 1193 CE LYS A 912 6.688 7.317 -8.985 1.00 0.00 C +ATOM 1194 NZ LYS A 912 6.821 5.870 -9.254 1.00 0.00 N1+ +ATOM 1195 H LYS A 912 8.770 10.257 -4.793 1.00 0.00 H +ATOM 1196 HA LYS A 912 6.139 11.427 -6.411 1.00 0.00 H +ATOM 1197 HB2 LYS A 912 4.989 9.531 -6.072 1.00 0.00 H +ATOM 1198 HB3 LYS A 912 6.426 8.641 -5.021 1.00 0.00 H +ATOM 1199 HG2 LYS A 912 7.739 9.522 -7.380 1.00 0.00 H +ATOM 1200 HG3 LYS A 912 6.176 9.472 -8.227 1.00 0.00 H +ATOM 1201 HD2 LYS A 912 5.534 7.291 -6.829 1.00 0.00 H +ATOM 1202 HD3 LYS A 912 7.133 6.646 -7.186 1.00 0.00 H +ATOM 1203 HE2 LYS A 912 7.520 7.833 -9.675 1.00 0.00 H +ATOM 1204 HE3 LYS A 912 5.713 7.444 -9.655 1.00 0.00 H +ATOM 1205 HZ1 LYS A 912 7.900 5.340 -9.248 1.00 0.00 H +ATOM 1206 HZ2 LYS A 912 6.482 5.623 -10.379 1.00 0.00 H +ATOM 1207 HZ3 LYS A 912 6.072 5.002 -8.890 1.00 0.00 H +ATOM 1208 N TYR A 913 4.727 12.187 -4.415 1.00 0.00 N +ATOM 1209 CA TYR A 913 3.637 12.481 -3.491 1.00 0.00 C +ATOM 1210 C TYR A 913 2.701 11.286 -3.419 1.00 0.00 C +ATOM 1211 O TYR A 913 2.291 10.754 -4.447 1.00 0.00 O +ATOM 1212 CB TYR A 913 2.867 13.706 -3.995 1.00 0.00 C +ATOM 1213 CG TYR A 913 1.548 13.983 -3.302 1.00 0.00 C +ATOM 1214 CD1 TYR A 913 1.493 14.777 -2.170 1.00 0.00 C +ATOM 1215 CD2 TYR A 913 0.353 13.466 -3.804 1.00 0.00 C +ATOM 1216 CE1 TYR A 913 0.291 15.042 -1.539 1.00 0.00 C +ATOM 1217 CE2 TYR A 913 -0.865 13.726 -3.171 1.00 0.00 C +ATOM 1218 CZ TYR A 913 -0.883 14.518 -2.046 1.00 0.00 C +ATOM 1219 OH TYR A 913 -2.079 14.793 -1.423 1.00 0.00 O +ATOM 1220 H TYR A 913 4.919 12.981 -5.277 1.00 0.00 H +ATOM 1221 HA TYR A 913 4.221 12.929 -2.561 1.00 0.00 H +ATOM 1222 HB2 TYR A 913 2.529 13.592 -5.127 1.00 0.00 H +ATOM 1223 HB3 TYR A 913 3.394 14.776 -3.965 1.00 0.00 H +ATOM 1224 HD1 TYR A 913 2.287 15.629 -1.960 1.00 0.00 H +ATOM 1225 HD2 TYR A 913 0.184 12.853 -4.809 1.00 0.00 H +ATOM 1226 HE1 TYR A 913 0.444 15.536 -0.480 1.00 0.00 H +ATOM 1227 HE2 TYR A 913 -1.827 13.463 -3.816 1.00 0.00 H +ATOM 1228 HH TYR A 913 -2.409 15.914 -1.595 1.00 0.00 H +ATOM 1229 N LYS A 914 2.345 10.887 -2.205 1.00 0.00 N +ATOM 1230 CA LYS A 914 1.350 9.841 -2.011 1.00 0.00 C +ATOM 1231 C LYS A 914 0.066 10.377 -1.405 1.00 0.00 C +ATOM 1232 O LYS A 914 -1.011 9.893 -1.742 1.00 0.00 O +ATOM 1233 CB LYS A 914 1.906 8.711 -1.153 1.00 0.00 C +ATOM 1234 CG LYS A 914 2.848 7.794 -1.925 1.00 0.00 C +ATOM 1235 CD LYS A 914 3.445 6.727 -1.051 1.00 0.00 C +ATOM 1236 CE LYS A 914 2.530 5.534 -0.932 1.00 0.00 C +ATOM 1237 NZ LYS A 914 2.586 4.693 -2.146 1.00 0.00 N1+ +ATOM 1238 H LYS A 914 3.063 11.436 -1.452 1.00 0.00 H +ATOM 1239 HA LYS A 914 0.772 9.364 -2.934 1.00 0.00 H +ATOM 1240 HB2 LYS A 914 1.946 7.921 -0.246 1.00 0.00 H +ATOM 1241 HB3 LYS A 914 1.345 9.252 -0.238 1.00 0.00 H +ATOM 1242 HG2 LYS A 914 3.538 8.232 -2.795 1.00 0.00 H +ATOM 1243 HG3 LYS A 914 2.081 7.283 -2.679 1.00 0.00 H +ATOM 1244 HD2 LYS A 914 4.168 7.590 -0.667 1.00 0.00 H +ATOM 1245 HD3 LYS A 914 4.163 5.910 -0.550 1.00 0.00 H +ATOM 1246 HE2 LYS A 914 2.443 4.571 -0.247 1.00 0.00 H +ATOM 1247 HE3 LYS A 914 1.337 5.641 -0.934 1.00 0.00 H +ATOM 1248 HZ1 LYS A 914 3.134 5.188 -3.106 1.00 0.00 H +ATOM 1249 HZ2 LYS A 914 1.517 4.420 -2.625 1.00 0.00 H +ATOM 1250 HZ3 LYS A 914 3.179 3.705 -2.519 1.00 0.00 H +ATOM 1251 N GLY A 915 0.155 11.351 -0.504 1.00 0.00 N +ATOM 1252 CA GLY A 915 -1.052 11.864 0.150 1.00 0.00 C +ATOM 1253 C GLY A 915 -0.799 12.804 1.296 1.00 0.00 C +ATOM 1254 O GLY A 915 0.319 13.331 1.461 1.00 0.00 O +ATOM 1255 H GLY A 915 1.021 12.153 -0.455 1.00 0.00 H +ATOM 1256 HA2 GLY A 915 -1.859 11.000 0.009 1.00 0.00 H +ATOM 1257 HA3 GLY A 915 -1.596 12.684 -0.510 1.00 0.00 H +ATOM 1258 N VAL A 916 -1.851 13.039 2.085 1.00 0.00 N +ATOM 1259 CA VAL A 916 -1.783 13.946 3.223 1.00 0.00 C +ATOM 1260 C VAL A 916 -2.565 13.435 4.448 1.00 0.00 C +ATOM 1261 O VAL A 916 -3.490 12.633 4.304 1.00 0.00 O +ATOM 1262 CB VAL A 916 -2.319 15.348 2.845 1.00 0.00 C +ATOM 1263 CG1 VAL A 916 -1.436 15.983 1.781 1.00 0.00 C +ATOM 1264 CG2 VAL A 916 -3.766 15.268 2.360 1.00 0.00 C +ATOM 1265 H VAL A 916 -2.853 12.432 2.221 1.00 0.00 H +ATOM 1266 HA VAL A 916 -0.680 13.922 3.653 1.00 0.00 H +ATOM 1267 HB VAL A 916 -2.449 15.895 3.892 1.00 0.00 H +ATOM 1268 HG11 VAL A 916 -0.289 15.683 1.899 1.00 0.00 H +ATOM 1269 HG12 VAL A 916 -1.754 16.505 0.752 1.00 0.00 H +ATOM 1270 HG13 VAL A 916 -1.494 17.117 2.194 1.00 0.00 H +ATOM 1271 HG21 VAL A 916 -3.904 14.882 1.237 1.00 0.00 H +ATOM 1272 HG22 VAL A 916 -4.148 16.396 2.210 1.00 0.00 H +ATOM 1273 HG23 VAL A 916 -4.480 14.713 3.141 1.00 0.00 H +ATOM 1274 N CYS A 917 -2.154 13.885 5.633 1.00 0.00 N +ATOM 1275 CA CYS A 917 -2.930 13.743 6.887 1.00 0.00 C +ATOM 1276 C CYS A 917 -3.422 15.085 7.336 1.00 0.00 C +ATOM 1277 O CYS A 917 -2.666 16.060 7.281 1.00 0.00 O +ATOM 1278 CB CYS A 917 -2.071 13.247 8.028 1.00 0.00 C +ATOM 1279 SG CYS A 917 -1.400 11.669 7.752 1.00 0.00 S +ATOM 1280 H CYS A 917 -1.320 14.647 5.956 1.00 0.00 H +ATOM 1281 HA CYS A 917 -3.787 12.938 6.714 1.00 0.00 H +ATOM 1282 HB2 CYS A 917 -1.027 13.272 8.587 1.00 0.00 H +ATOM 1283 HB3 CYS A 917 -2.653 13.466 9.039 1.00 0.00 H +ATOM 1284 HG CYS A 917 -1.336 10.501 7.747 1.00 0.00 H +ATOM 1285 N TYR A 918 -4.670 15.133 7.808 1.00 0.00 N +ATOM 1286 CA TYR A 918 -5.224 16.329 8.451 1.00 0.00 C +ATOM 1287 C TYR A 918 -5.585 15.995 9.906 1.00 0.00 C +ATOM 1288 O TYR A 918 -6.168 14.937 10.155 1.00 0.00 O +ATOM 1289 CB TYR A 918 -6.512 16.765 7.756 1.00 0.00 C +ATOM 1290 CG TYR A 918 -6.382 17.166 6.309 1.00 0.00 C +ATOM 1291 CD1 TYR A 918 -6.552 16.231 5.285 1.00 0.00 C +ATOM 1292 CD2 TYR A 918 -6.127 18.485 5.965 1.00 0.00 C +ATOM 1293 CE1 TYR A 918 -6.462 16.612 3.932 1.00 0.00 C +ATOM 1294 CE2 TYR A 918 -6.036 18.877 4.625 1.00 0.00 C +ATOM 1295 CZ TYR A 918 -6.196 17.938 3.619 1.00 0.00 C +ATOM 1296 OH TYR A 918 -6.078 18.361 2.310 1.00 0.00 O +ATOM 1297 H TYR A 918 -5.374 14.200 8.019 1.00 0.00 H +ATOM 1298 HA TYR A 918 -4.471 17.241 8.400 1.00 0.00 H +ATOM 1299 HB2 TYR A 918 -7.453 16.035 7.786 1.00 0.00 H +ATOM 1300 HB3 TYR A 918 -7.092 17.674 8.285 1.00 0.00 H +ATOM 1301 HD1 TYR A 918 -6.964 15.131 5.451 1.00 0.00 H +ATOM 1302 HD2 TYR A 918 -6.019 19.381 6.728 1.00 0.00 H +ATOM 1303 HE1 TYR A 918 -7.003 16.052 3.042 1.00 0.00 H +ATOM 1304 HE2 TYR A 918 -5.838 19.996 4.300 1.00 0.00 H +ATOM 1305 HH TYR A 918 -5.122 19.042 2.140 1.00 0.00 H +ATOM 1306 N SER A 919 -5.244 16.876 10.850 1.00 0.00 N +ATOM 1307 CA SER A 919 -5.712 16.730 12.246 1.00 0.00 C +ATOM 1308 C SER A 919 -7.049 17.432 12.441 1.00 0.00 C +ATOM 1309 O SER A 919 -7.324 18.438 11.799 1.00 0.00 O +ATOM 1310 CB SER A 919 -4.704 17.288 13.257 1.00 0.00 C +ATOM 1311 OG SER A 919 -4.862 18.686 13.457 1.00 0.00 O +ATOM 1312 H SER A 919 -4.470 17.763 10.879 1.00 0.00 H +ATOM 1313 HA SER A 919 -6.069 15.595 12.263 1.00 0.00 H +ATOM 1314 HB2 SER A 919 -4.049 16.350 12.903 1.00 0.00 H +ATOM 1315 HB3 SER A 919 -4.590 17.033 14.411 1.00 0.00 H +ATOM 1316 HG SER A 919 -4.156 18.919 14.380 1.00 0.00 H +ATOM 1317 N ALA A 920 -7.864 16.906 13.355 1.00 0.00 N +ATOM 1318 CA ALA A 920 -9.103 17.564 13.774 1.00 0.00 C +ATOM 1319 C ALA A 920 -8.799 18.906 14.443 1.00 0.00 C +ATOM 1320 O ALA A 920 -7.756 19.069 15.080 1.00 0.00 O +ATOM 1321 CB ALA A 920 -9.879 16.651 14.738 1.00 0.00 C +ATOM 1322 H ALA A 920 -7.521 15.978 14.013 1.00 0.00 H +ATOM 1323 HA ALA A 920 -9.811 17.572 12.816 1.00 0.00 H +ATOM 1324 HB1 ALA A 920 -10.540 15.738 14.338 1.00 0.00 H +ATOM 1325 HB2 ALA A 920 -9.236 16.171 15.634 1.00 0.00 H +ATOM 1326 HB3 ALA A 920 -10.733 17.266 15.320 1.00 0.00 H +ATOM 1327 N GLY A 921 -9.703 19.869 14.300 1.00 0.00 N +ATOM 1328 CA GLY A 921 -9.561 21.170 14.968 1.00 0.00 C +ATOM 1329 C GLY A 921 -8.586 22.124 14.293 1.00 0.00 C +ATOM 1330 O GLY A 921 -8.916 22.762 13.293 1.00 0.00 O +ATOM 1331 H GLY A 921 -10.685 19.832 13.630 1.00 0.00 H +ATOM 1332 HA2 GLY A 921 -10.424 20.695 15.676 1.00 0.00 H +ATOM 1333 HA3 GLY A 921 -9.839 22.054 15.740 1.00 0.00 H +ATOM 1334 N ARG A 922 -7.376 22.223 14.843 1.00 0.00 N +ATOM 1335 CA ARG A 922 -6.369 23.177 14.359 1.00 0.00 C +ATOM 1336 C ARG A 922 -5.833 22.874 12.954 1.00 0.00 C +ATOM 1337 O ARG A 922 -5.144 23.708 12.366 1.00 0.00 O +ATOM 1338 CB ARG A 922 -5.183 23.248 15.334 1.00 0.00 C +ATOM 1339 CG ARG A 922 -4.412 21.934 15.497 1.00 0.00 C +ATOM 1340 CD ARG A 922 -3.368 22.049 16.605 1.00 0.00 C +ATOM 1341 NE ARG A 922 -2.447 23.149 16.328 1.00 0.00 N +ATOM 1342 CZ ARG A 922 -1.224 23.031 15.806 1.00 0.00 C +ATOM 1343 NH1 ARG A 922 -0.696 21.845 15.514 1.00 0.00 N1+ +ATOM 1344 NH2 ARG A 922 -0.512 24.125 15.596 1.00 0.00 N +ATOM 1345 H ARG A 922 -7.484 22.009 16.006 1.00 0.00 H +ATOM 1346 HA ARG A 922 -7.068 24.132 14.216 1.00 0.00 H +ATOM 1347 HB2 ARG A 922 -5.516 23.693 16.395 1.00 0.00 H +ATOM 1348 HB3 ARG A 922 -4.804 24.322 14.959 1.00 0.00 H +ATOM 1349 HG2 ARG A 922 -3.739 21.546 14.606 1.00 0.00 H +ATOM 1350 HG3 ARG A 922 -5.076 21.069 15.982 1.00 0.00 H +ATOM 1351 HD2 ARG A 922 -3.837 22.148 17.709 1.00 0.00 H +ATOM 1352 HD3 ARG A 922 -2.882 21.016 16.981 1.00 0.00 H +ATOM 1353 HE ARG A 922 -2.684 24.083 17.028 1.00 0.00 H +ATOM 1354 HH11 ARG A 922 -0.065 21.575 16.496 1.00 0.00 H +ATOM 1355 HH12 ARG A 922 -0.539 20.834 14.923 1.00 0.00 H +ATOM 1356 HH21 ARG A 922 -0.769 25.133 16.189 1.00 0.00 H +ATOM 1357 HH22 ARG A 922 0.659 24.261 15.615 1.00 0.00 H +ATOM 1358 N ARG A 923 -6.123 21.686 12.433 1.00 0.00 N +ATOM 1359 CA ARG A 923 -5.780 21.331 11.051 1.00 0.00 C +ATOM 1360 C ARG A 923 -4.265 21.315 10.824 1.00 0.00 C +ATOM 1361 O ARG A 923 -3.750 21.994 9.930 1.00 0.00 O +ATOM 1362 CB ARG A 923 -6.484 22.288 10.070 1.00 0.00 C +ATOM 1363 CG ARG A 923 -6.538 21.815 8.616 1.00 0.00 C +ATOM 1364 CD ARG A 923 -7.212 22.898 7.786 1.00 0.00 C +ATOM 1365 NE ARG A 923 -7.299 22.601 6.353 1.00 0.00 N +ATOM 1366 CZ ARG A 923 -6.409 22.981 5.440 1.00 0.00 C +ATOM 1367 NH1 ARG A 923 -5.292 23.630 5.786 1.00 0.00 N1+ +ATOM 1368 NH2 ARG A 923 -6.625 22.691 4.168 1.00 0.00 N +ATOM 1369 H ARG A 923 -6.562 20.711 12.927 1.00 0.00 H +ATOM 1370 HA ARG A 923 -6.274 20.311 10.701 1.00 0.00 H +ATOM 1371 HB2 ARG A 923 -7.544 22.423 10.581 1.00 0.00 H +ATOM 1372 HB3 ARG A 923 -5.975 23.336 9.834 1.00 0.00 H +ATOM 1373 HG2 ARG A 923 -7.265 20.897 8.432 1.00 0.00 H +ATOM 1374 HG3 ARG A 923 -5.459 21.874 8.126 1.00 0.00 H +ATOM 1375 HD2 ARG A 923 -7.070 24.091 7.671 1.00 0.00 H +ATOM 1376 HD3 ARG A 923 -8.319 23.028 8.200 1.00 0.00 H +ATOM 1377 HE ARG A 923 -8.363 22.227 5.977 1.00 0.00 H +ATOM 1378 HH11 ARG A 923 -4.790 23.742 6.861 1.00 0.00 H +ATOM 1379 HH12 ARG A 923 -4.992 24.704 5.371 1.00 0.00 H +ATOM 1380 HH21 ARG A 923 -6.901 23.648 3.515 1.00 0.00 H +ATOM 1381 HH22 ARG A 923 -7.212 21.807 3.628 1.00 0.00 H +ATOM 1382 N ASN A 924 -3.559 20.533 11.643 1.00 0.00 N +ATOM 1383 CA ASN A 924 -2.149 20.251 11.401 1.00 0.00 C +ATOM 1384 C ASN A 924 -2.073 19.347 10.177 1.00 0.00 C +ATOM 1385 O ASN A 924 -3.026 18.619 9.902 1.00 0.00 O +ATOM 1386 CB ASN A 924 -1.523 19.556 12.607 1.00 0.00 C +ATOM 1387 CG ASN A 924 -0.009 19.578 12.582 1.00 0.00 C +ATOM 1388 ND2 ASN A 924 0.594 18.707 13.388 1.00 0.00 N +ATOM 1389 OD1 ASN A 924 0.619 20.366 11.860 1.00 0.00 O +ATOM 1390 H ASN A 924 -3.913 20.896 12.708 1.00 0.00 H +ATOM 1391 HA ASN A 924 -1.757 21.370 11.394 1.00 0.00 H +ATOM 1392 HB2 ASN A 924 -1.751 20.259 13.536 1.00 0.00 H +ATOM 1393 HB3 ASN A 924 -1.945 18.469 12.802 1.00 0.00 H +ATOM 1394 HD21 ASN A 924 1.783 18.702 13.303 1.00 0.00 H +ATOM 1395 HD22 ASN A 924 0.368 18.184 14.435 1.00 0.00 H +ATOM 1396 N LEU A 925 -0.954 19.394 9.451 1.00 0.00 N +ATOM 1397 CA LEU A 925 -0.822 18.676 8.172 1.00 0.00 C +ATOM 1398 C LEU A 925 0.423 17.786 8.160 1.00 0.00 C +ATOM 1399 O LEU A 925 1.471 18.168 8.687 1.00 0.00 O +ATOM 1400 CB LEU A 925 -0.726 19.661 7.009 1.00 0.00 C +ATOM 1401 CG LEU A 925 -1.847 20.680 6.823 1.00 0.00 C +ATOM 1402 CD1 LEU A 925 -1.399 21.844 5.938 1.00 0.00 C +ATOM 1403 CD2 LEU A 925 -3.084 19.995 6.258 1.00 0.00 C +ATOM 1404 H LEU A 925 0.120 19.755 9.792 1.00 0.00 H +ATOM 1405 HA LEU A 925 -1.646 17.828 8.222 1.00 0.00 H +ATOM 1406 HB2 LEU A 925 -0.555 19.063 6.000 1.00 0.00 H +ATOM 1407 HB3 LEU A 925 0.179 20.375 7.305 1.00 0.00 H +ATOM 1408 HG LEU A 925 -2.189 21.158 7.857 1.00 0.00 H +ATOM 1409 HD11 LEU A 925 -0.332 21.821 5.397 1.00 0.00 H +ATOM 1410 HD12 LEU A 925 -2.098 22.019 4.982 1.00 0.00 H +ATOM 1411 HD13 LEU A 925 -1.508 22.871 6.544 1.00 0.00 H +ATOM 1412 HD21 LEU A 925 -2.942 19.753 5.098 1.00 0.00 H +ATOM 1413 HD22 LEU A 925 -3.933 20.827 6.375 1.00 0.00 H +ATOM 1414 HD23 LEU A 925 -3.338 18.952 6.781 1.00 0.00 H +ATOM 1415 N LYS A 926 0.294 16.596 7.581 1.00 0.00 N +ATOM 1416 CA LYS A 926 1.455 15.742 7.303 1.00 0.00 C +ATOM 1417 C LYS A 926 1.482 15.346 5.838 1.00 0.00 C +ATOM 1418 O LYS A 926 0.448 15.004 5.259 1.00 0.00 O +ATOM 1419 CB LYS A 926 1.457 14.511 8.199 1.00 0.00 C +ATOM 1420 CG LYS A 926 1.610 14.867 9.689 1.00 0.00 C +ATOM 1421 CD LYS A 926 1.318 13.699 10.610 1.00 0.00 C +ATOM 1422 CE LYS A 926 1.392 14.136 12.086 1.00 0.00 C +ATOM 1423 NZ LYS A 926 0.399 15.209 12.419 1.00 0.00 N1+ +ATOM 1424 H LYS A 926 -0.496 16.504 6.710 1.00 0.00 H +ATOM 1425 HA LYS A 926 2.354 16.411 7.695 1.00 0.00 H +ATOM 1426 HB2 LYS A 926 0.822 13.637 7.702 1.00 0.00 H +ATOM 1427 HB3 LYS A 926 2.574 14.155 7.984 1.00 0.00 H +ATOM 1428 HG2 LYS A 926 2.729 15.098 10.008 1.00 0.00 H +ATOM 1429 HG3 LYS A 926 0.618 15.465 9.956 1.00 0.00 H +ATOM 1430 HD2 LYS A 926 2.148 12.839 10.585 1.00 0.00 H +ATOM 1431 HD3 LYS A 926 0.293 13.310 10.177 1.00 0.00 H +ATOM 1432 HE2 LYS A 926 2.411 14.610 12.513 1.00 0.00 H +ATOM 1433 HE3 LYS A 926 1.619 13.255 12.878 1.00 0.00 H +ATOM 1434 HZ1 LYS A 926 0.457 15.320 13.618 1.00 0.00 H +ATOM 1435 HZ2 LYS A 926 0.649 16.310 12.017 1.00 0.00 H +ATOM 1436 HZ3 LYS A 926 -0.790 15.108 12.316 1.00 0.00 H +ATOM 1437 N LEU A 927 2.672 15.416 5.249 1.00 0.00 N +ATOM 1438 CA LEU A 927 2.880 15.100 3.841 1.00 0.00 C +ATOM 1439 C LEU A 927 3.407 13.682 3.746 1.00 0.00 C +ATOM 1440 O LEU A 927 4.456 13.386 4.316 1.00 0.00 O +ATOM 1441 CB LEU A 927 3.906 16.063 3.240 1.00 0.00 C +ATOM 1442 CG LEU A 927 4.512 15.795 1.853 1.00 0.00 C +ATOM 1443 CD1 LEU A 927 3.439 15.664 0.772 1.00 0.00 C +ATOM 1444 CD2 LEU A 927 5.491 16.918 1.500 1.00 0.00 C +ATOM 1445 H LEU A 927 3.453 16.074 5.835 1.00 0.00 H +ATOM 1446 HA LEU A 927 1.849 15.523 3.431 1.00 0.00 H +ATOM 1447 HB2 LEU A 927 4.850 16.178 3.941 1.00 0.00 H +ATOM 1448 HB3 LEU A 927 3.355 17.117 3.285 1.00 0.00 H +ATOM 1449 HG LEU A 927 5.101 14.806 2.124 1.00 0.00 H +ATOM 1450 HD11 LEU A 927 2.317 15.801 1.161 1.00 0.00 H +ATOM 1451 HD12 LEU A 927 3.459 16.437 -0.144 1.00 0.00 H +ATOM 1452 HD13 LEU A 927 3.601 14.537 0.448 1.00 0.00 H +ATOM 1453 HD21 LEU A 927 5.607 17.549 0.482 1.00 0.00 H +ATOM 1454 HD22 LEU A 927 5.619 17.942 2.122 1.00 0.00 H +ATOM 1455 HD23 LEU A 927 6.634 16.551 1.523 1.00 0.00 H +ATOM 1456 N ILE A 928 2.689 12.836 3.019 1.00 0.00 N +ATOM 1457 CA ILE A 928 3.042 11.429 2.852 1.00 0.00 C +ATOM 1458 C ILE A 928 3.700 11.246 1.482 1.00 0.00 C +ATOM 1459 O ILE A 928 3.141 11.652 0.457 1.00 0.00 O +ATOM 1460 CB ILE A 928 1.813 10.507 2.949 1.00 0.00 C +ATOM 1461 CG1 ILE A 928 0.926 10.876 4.153 1.00 0.00 C +ATOM 1462 CG2 ILE A 928 2.235 9.042 3.032 1.00 0.00 C +ATOM 1463 CD1 ILE A 928 1.638 10.875 5.490 1.00 0.00 C +ATOM 1464 H ILE A 928 1.649 13.318 2.762 1.00 0.00 H +ATOM 1465 HA ILE A 928 3.838 11.159 3.683 1.00 0.00 H +ATOM 1466 HB ILE A 928 1.372 10.446 1.850 1.00 0.00 H +ATOM 1467 HG12 ILE A 928 0.136 10.953 3.253 1.00 0.00 H +ATOM 1468 HG13 ILE A 928 -0.092 11.109 4.738 1.00 0.00 H +ATOM 1469 HG21 ILE A 928 2.961 8.724 3.931 1.00 0.00 H +ATOM 1470 HG22 ILE A 928 2.795 8.706 2.040 1.00 0.00 H +ATOM 1471 HG23 ILE A 928 1.239 8.391 3.110 1.00 0.00 H +ATOM 1472 HD11 ILE A 928 1.737 12.036 5.763 1.00 0.00 H +ATOM 1473 HD12 ILE A 928 1.013 10.360 6.356 1.00 0.00 H +ATOM 1474 HD13 ILE A 928 2.717 10.385 5.604 1.00 0.00 H +ATOM 1475 N MET A 929 4.880 10.631 1.480 1.00 0.00 N +ATOM 1476 CA MET A 929 5.666 10.415 0.255 1.00 0.00 C +ATOM 1477 C MET A 929 6.142 8.972 0.164 1.00 0.00 C +ATOM 1478 O MET A 929 6.200 8.262 1.174 1.00 0.00 O +ATOM 1479 CB MET A 929 6.882 11.346 0.252 1.00 0.00 C +ATOM 1480 CG MET A 929 6.527 12.841 0.155 1.00 0.00 C +ATOM 1481 SD MET A 929 7.918 13.951 0.439 1.00 0.00 S +ATOM 1482 CE MET A 929 8.148 13.701 2.217 1.00 0.00 C +ATOM 1483 H MET A 929 5.712 10.993 2.235 1.00 0.00 H +ATOM 1484 HA MET A 929 5.004 10.418 -0.720 1.00 0.00 H +ATOM 1485 HB2 MET A 929 7.825 11.385 -0.472 1.00 0.00 H +ATOM 1486 HB3 MET A 929 7.551 10.730 1.025 1.00 0.00 H +ATOM 1487 HG2 MET A 929 5.966 13.524 0.941 1.00 0.00 H +ATOM 1488 HG3 MET A 929 5.846 13.010 -0.799 1.00 0.00 H +ATOM 1489 HE1 MET A 929 7.208 13.603 2.932 1.00 0.00 H +ATOM 1490 HE2 MET A 929 8.843 12.742 2.297 1.00 0.00 H +ATOM 1491 HE3 MET A 929 8.861 14.638 2.040 1.00 0.00 H +ATOM 1492 N GLU A 930 6.512 8.544 -1.039 1.00 0.00 N +ATOM 1493 CA GLU A 930 7.217 7.264 -1.184 1.00 0.00 C +ATOM 1494 C GLU A 930 8.483 7.238 -0.321 1.00 0.00 C +ATOM 1495 O GLU A 930 9.147 8.265 -0.142 1.00 0.00 O +ATOM 1496 CB GLU A 930 7.561 6.971 -2.651 1.00 0.00 C +ATOM 1497 CG GLU A 930 8.573 7.959 -3.286 1.00 0.00 C +ATOM 1498 CD GLU A 930 8.928 7.626 -4.731 1.00 0.00 C +ATOM 1499 OE1 GLU A 930 8.701 6.473 -5.166 1.00 0.00 O +ATOM 1500 OE2 GLU A 930 9.456 8.525 -5.429 1.00 0.00 O1- +ATOM 1501 H GLU A 930 6.744 9.337 -1.876 1.00 0.00 H +ATOM 1502 HA GLU A 930 6.504 6.466 -0.663 1.00 0.00 H +ATOM 1503 HB2 GLU A 930 6.547 6.347 -2.792 1.00 0.00 H +ATOM 1504 HB3 GLU A 930 8.097 6.011 -3.136 1.00 0.00 H +ATOM 1505 HG2 GLU A 930 9.596 7.780 -2.720 1.00 0.00 H +ATOM 1506 HG3 GLU A 930 7.837 8.875 -3.316 1.00 0.00 H +ATOM 1507 N TYR A 931 8.797 6.072 0.240 1.00 0.00 N +ATOM 1508 CA TYR A 931 10.042 5.880 0.975 1.00 0.00 C +ATOM 1509 C TYR A 931 11.136 5.376 0.033 1.00 0.00 C +ATOM 1510 O TYR A 931 11.006 4.313 -0.571 1.00 0.00 O +ATOM 1511 CB TYR A 931 9.841 4.908 2.152 1.00 0.00 C +ATOM 1512 CG TYR A 931 11.111 4.641 2.924 1.00 0.00 C +ATOM 1513 CD1 TYR A 931 11.662 5.612 3.739 1.00 0.00 C +ATOM 1514 CD2 TYR A 931 11.773 3.413 2.817 1.00 0.00 C +ATOM 1515 CE1 TYR A 931 12.839 5.381 4.440 1.00 0.00 C +ATOM 1516 CE2 TYR A 931 12.951 3.171 3.513 1.00 0.00 C +ATOM 1517 CZ TYR A 931 13.476 4.156 4.327 1.00 0.00 C +ATOM 1518 OH TYR A 931 14.650 3.946 5.022 1.00 0.00 O +ATOM 1519 H TYR A 931 8.289 5.016 0.049 1.00 0.00 H +ATOM 1520 HA TYR A 931 10.359 6.929 1.428 1.00 0.00 H +ATOM 1521 HB2 TYR A 931 9.013 5.505 2.768 1.00 0.00 H +ATOM 1522 HB3 TYR A 931 9.312 3.855 2.001 1.00 0.00 H +ATOM 1523 HD1 TYR A 931 11.130 6.656 3.868 1.00 0.00 H +ATOM 1524 HD2 TYR A 931 11.518 2.501 2.098 1.00 0.00 H +ATOM 1525 HE1 TYR A 931 13.712 5.995 4.943 1.00 0.00 H +ATOM 1526 HE2 TYR A 931 13.349 2.069 3.683 1.00 0.00 H +ATOM 1527 HH TYR A 931 15.624 4.169 4.381 1.00 0.00 H +ATOM 1528 N LEU A 932 12.221 6.138 -0.074 1.00 0.00 N +ATOM 1529 CA LEU A 932 13.356 5.793 -0.941 1.00 0.00 C +ATOM 1530 C LEU A 932 14.490 5.266 -0.058 1.00 0.00 C +ATOM 1531 O LEU A 932 15.140 6.011 0.668 1.00 0.00 O +ATOM 1532 CB LEU A 932 13.794 7.016 -1.760 1.00 0.00 C +ATOM 1533 CG LEU A 932 12.779 7.627 -2.747 1.00 0.00 C +ATOM 1534 CD1 LEU A 932 13.481 8.526 -3.769 1.00 0.00 C +ATOM 1535 CD2 LEU A 932 11.978 6.565 -3.493 1.00 0.00 C +ATOM 1536 H LEU A 932 12.478 7.161 0.449 1.00 0.00 H +ATOM 1537 HA LEU A 932 13.094 4.899 -1.674 1.00 0.00 H +ATOM 1538 HB2 LEU A 932 14.919 6.631 -1.618 1.00 0.00 H +ATOM 1539 HB3 LEU A 932 14.267 8.101 -1.593 1.00 0.00 H +ATOM 1540 HG LEU A 932 11.991 8.291 -2.155 1.00 0.00 H +ATOM 1541 HD11 LEU A 932 12.760 8.839 -4.660 1.00 0.00 H +ATOM 1542 HD12 LEU A 932 14.515 8.090 -4.176 1.00 0.00 H +ATOM 1543 HD13 LEU A 932 13.523 9.654 -3.373 1.00 0.00 H +ATOM 1544 HD21 LEU A 932 11.205 6.260 -2.612 1.00 0.00 H +ATOM 1545 HD22 LEU A 932 11.305 5.715 -4.040 1.00 0.00 H +ATOM 1546 HD23 LEU A 932 12.513 6.564 -4.565 1.00 0.00 H +ATOM 1547 N PRO A 933 14.713 3.954 -0.096 1.00 0.00 N +ATOM 1548 CA PRO A 933 15.431 3.270 0.977 1.00 0.00 C +ATOM 1549 C PRO A 933 16.932 3.544 1.101 1.00 0.00 C +ATOM 1550 O PRO A 933 17.482 3.336 2.177 1.00 0.00 O +ATOM 1551 CB PRO A 933 15.193 1.784 0.654 1.00 0.00 C +ATOM 1552 CG PRO A 933 14.941 1.750 -0.774 1.00 0.00 C +ATOM 1553 CD PRO A 933 14.268 3.023 -1.145 1.00 0.00 C +ATOM 1554 HA PRO A 933 15.057 3.774 1.983 1.00 0.00 H +ATOM 1555 HB2 PRO A 933 14.565 1.287 1.540 1.00 0.00 H +ATOM 1556 HB3 PRO A 933 15.931 0.836 0.741 1.00 0.00 H +ATOM 1557 HG2 PRO A 933 15.868 1.562 -1.511 1.00 0.00 H +ATOM 1558 HG3 PRO A 933 14.301 0.791 -1.094 1.00 0.00 H +ATOM 1559 HD2 PRO A 933 13.181 2.546 -1.302 1.00 0.00 H +ATOM 1560 HD3 PRO A 933 14.647 3.262 -2.246 1.00 0.00 H +ATOM 1561 N TYR A 934 17.590 4.006 0.043 1.00 0.00 N +ATOM 1562 CA TYR A 934 19.046 4.254 0.126 1.00 0.00 C +ATOM 1563 C TYR A 934 19.385 5.633 0.725 1.00 0.00 C +ATOM 1564 O TYR A 934 20.557 5.934 0.972 1.00 0.00 O +ATOM 1565 CB TYR A 934 19.710 4.077 -1.242 1.00 0.00 C +ATOM 1566 CG TYR A 934 19.825 2.651 -1.742 1.00 0.00 C +ATOM 1567 CD1 TYR A 934 20.835 2.289 -2.632 1.00 0.00 C +ATOM 1568 CD2 TYR A 934 18.941 1.657 -1.331 1.00 0.00 C +ATOM 1569 CE1 TYR A 934 20.953 0.973 -3.096 1.00 0.00 C +ATOM 1570 CE2 TYR A 934 19.054 0.356 -1.790 1.00 0.00 C +ATOM 1571 CZ TYR A 934 20.053 0.020 -2.661 1.00 0.00 C +ATOM 1572 OH TYR A 934 20.129 -1.278 -3.098 1.00 0.00 O +ATOM 1573 H TYR A 934 17.188 4.311 -1.024 1.00 0.00 H +ATOM 1574 HA TYR A 934 19.591 3.553 0.924 1.00 0.00 H +ATOM 1575 HB2 TYR A 934 20.875 4.222 -1.071 1.00 0.00 H +ATOM 1576 HB3 TYR A 934 19.299 4.439 -2.287 1.00 0.00 H +ATOM 1577 HD1 TYR A 934 21.753 2.949 -2.971 1.00 0.00 H +ATOM 1578 HD2 TYR A 934 18.537 1.372 -0.257 1.00 0.00 H +ATOM 1579 HE1 TYR A 934 22.071 0.599 -3.207 1.00 0.00 H +ATOM 1580 HE2 TYR A 934 18.528 -0.555 -1.235 1.00 0.00 H +ATOM 1581 HH TYR A 934 20.501 -2.007 -2.238 1.00 0.00 H +ATOM 1582 N GLY A 935 18.371 6.468 0.963 1.00 0.00 N +ATOM 1583 CA GLY A 935 18.541 7.717 1.709 1.00 0.00 C +ATOM 1584 C GLY A 935 19.085 8.877 0.893 1.00 0.00 C +ATOM 1585 O GLY A 935 18.953 8.904 -0.334 1.00 0.00 O +ATOM 1586 H GLY A 935 17.300 6.631 0.490 1.00 0.00 H +ATOM 1587 HA2 GLY A 935 19.378 7.429 2.515 1.00 0.00 H +ATOM 1588 HA3 GLY A 935 17.575 8.222 2.175 1.00 0.00 H +ATOM 1589 N SER A 936 19.713 9.827 1.574 1.00 0.00 N +ATOM 1590 CA SER A 936 20.189 11.035 0.905 1.00 0.00 C +ATOM 1591 C SER A 936 21.418 10.697 0.079 1.00 0.00 C +ATOM 1592 O SER A 936 22.205 9.792 0.425 1.00 0.00 O +ATOM 1593 CB SER A 936 20.505 12.158 1.892 1.00 0.00 C +ATOM 1594 OG SER A 936 21.719 11.935 2.585 1.00 0.00 O +ATOM 1595 H SER A 936 19.799 9.730 2.755 1.00 0.00 H +ATOM 1596 HA SER A 936 19.201 11.323 0.333 1.00 0.00 H +ATOM 1597 HB2 SER A 936 19.544 12.175 2.600 1.00 0.00 H +ATOM 1598 HB3 SER A 936 20.486 13.234 1.419 1.00 0.00 H +ATOM 1599 HG SER A 936 21.515 12.155 3.733 1.00 0.00 H +ATOM 1600 N LEU A 937 21.561 11.400 -1.037 1.00 0.00 N +ATOM 1601 CA LEU A 937 22.732 11.242 -1.892 1.00 0.00 C +ATOM 1602 C LEU A 937 23.989 11.655 -1.120 1.00 0.00 C +ATOM 1603 O LEU A 937 25.064 11.083 -1.324 1.00 0.00 O +ATOM 1604 CB LEU A 937 22.565 12.086 -3.167 1.00 0.00 C +ATOM 1605 CG LEU A 937 23.717 12.079 -4.180 1.00 0.00 C +ATOM 1606 CD1 LEU A 937 24.095 10.647 -4.581 1.00 0.00 C +ATOM 1607 CD2 LEU A 937 23.337 12.928 -5.410 1.00 0.00 C +ATOM 1608 H LEU A 937 21.121 12.430 -0.662 1.00 0.00 H +ATOM 1609 HA LEU A 937 22.811 10.078 -2.080 1.00 0.00 H +ATOM 1610 HB2 LEU A 937 22.479 13.245 -3.429 1.00 0.00 H +ATOM 1611 HB3 LEU A 937 21.393 12.092 -2.935 1.00 0.00 H +ATOM 1612 HG LEU A 937 24.639 12.497 -3.554 1.00 0.00 H +ATOM 1613 HD11 LEU A 937 23.835 10.328 -5.700 1.00 0.00 H +ATOM 1614 HD12 LEU A 937 23.837 9.577 -4.116 1.00 0.00 H +ATOM 1615 HD13 LEU A 937 25.297 10.598 -4.580 1.00 0.00 H +ATOM 1616 HD21 LEU A 937 22.458 13.585 -5.878 1.00 0.00 H +ATOM 1617 HD22 LEU A 937 23.997 13.893 -5.157 1.00 0.00 H +ATOM 1618 HD23 LEU A 937 23.617 12.343 -6.407 1.00 0.00 H +ATOM 1619 N ARG A 938 23.864 12.651 -0.246 1.00 0.00 N +ATOM 1620 CA ARG A 938 24.999 13.090 0.579 1.00 0.00 C +ATOM 1621 C ARG A 938 25.535 11.932 1.438 1.00 0.00 C +ATOM 1622 O ARG A 938 26.746 11.655 1.447 1.00 0.00 O +ATOM 1623 CB ARG A 938 24.591 14.261 1.475 1.00 0.00 C +ATOM 1624 CG ARG A 938 25.719 14.833 2.321 1.00 0.00 C +ATOM 1625 CD ARG A 938 25.324 16.137 2.968 1.00 0.00 C +ATOM 1626 NE ARG A 938 26.480 16.825 3.536 1.00 0.00 N +ATOM 1627 CZ ARG A 938 27.082 16.490 4.677 1.00 0.00 C +ATOM 1628 NH1 ARG A 938 26.655 15.459 5.404 1.00 0.00 N1+ +ATOM 1629 NH2 ARG A 938 28.127 17.191 5.100 1.00 0.00 N +ATOM 1630 H ARG A 938 22.863 13.261 -0.179 1.00 0.00 H +ATOM 1631 HA ARG A 938 25.787 13.382 -0.255 1.00 0.00 H +ATOM 1632 HB2 ARG A 938 24.225 15.042 0.686 1.00 0.00 H +ATOM 1633 HB3 ARG A 938 23.724 13.987 2.249 1.00 0.00 H +ATOM 1634 HG2 ARG A 938 26.879 15.025 2.352 1.00 0.00 H +ATOM 1635 HG3 ARG A 938 25.904 13.807 2.908 1.00 0.00 H +ATOM 1636 HD2 ARG A 938 24.998 17.013 2.229 1.00 0.00 H +ATOM 1637 HD3 ARG A 938 24.538 15.787 3.793 1.00 0.00 H +ATOM 1638 HE ARG A 938 26.938 17.773 2.983 1.00 0.00 H +ATOM 1639 HH11 ARG A 938 27.281 14.643 4.785 1.00 0.00 H +ATOM 1640 HH12 ARG A 938 25.576 15.940 5.631 1.00 0.00 H +ATOM 1641 HH21 ARG A 938 28.090 18.355 5.346 1.00 0.00 H +ATOM 1642 HH22 ARG A 938 29.089 16.693 5.591 1.00 0.00 H +ATOM 1643 N ASP A 939 24.633 11.252 2.147 1.00 0.00 N +ATOM 1644 CA ASP A 939 25.044 10.134 3.011 1.00 0.00 C +ATOM 1645 C ASP A 939 25.551 8.941 2.196 1.00 0.00 C +ATOM 1646 O ASP A 939 26.573 8.332 2.524 1.00 0.00 O +ATOM 1647 CB ASP A 939 23.887 9.708 3.912 1.00 0.00 C +ATOM 1648 CG ASP A 939 23.594 10.717 5.012 1.00 0.00 C +ATOM 1649 OD1 ASP A 939 24.434 11.605 5.276 1.00 0.00 O +ATOM 1650 OD2 ASP A 939 22.505 10.620 5.616 1.00 0.00 O1- +ATOM 1651 H ASP A 939 23.896 11.753 2.917 1.00 0.00 H +ATOM 1652 HA ASP A 939 25.918 10.390 3.779 1.00 0.00 H +ATOM 1653 HB2 ASP A 939 22.830 9.232 3.628 1.00 0.00 H +ATOM 1654 HB3 ASP A 939 24.288 8.816 4.609 1.00 0.00 H +ATOM 1655 N TYR A 940 24.828 8.631 1.128 1.00 0.00 N +ATOM 1656 CA TYR A 940 25.153 7.535 0.236 1.00 0.00 C +ATOM 1657 C TYR A 940 26.571 7.651 -0.357 1.00 0.00 C +ATOM 1658 O TYR A 940 27.343 6.689 -0.341 1.00 0.00 O +ATOM 1659 CB TYR A 940 24.125 7.503 -0.884 1.00 0.00 C +ATOM 1660 CG TYR A 940 24.259 6.345 -1.832 1.00 0.00 C +ATOM 1661 CD1 TYR A 940 23.818 5.078 -1.472 1.00 0.00 C +ATOM 1662 CD2 TYR A 940 24.802 6.519 -3.103 1.00 0.00 C +ATOM 1663 CE1 TYR A 940 23.931 3.997 -2.349 1.00 0.00 C +ATOM 1664 CE2 TYR A 940 24.918 5.449 -3.990 1.00 0.00 C +ATOM 1665 CZ TYR A 940 24.477 4.192 -3.608 1.00 0.00 C +ATOM 1666 OH TYR A 940 24.567 3.123 -4.479 1.00 0.00 O +ATOM 1667 H TYR A 940 23.739 9.067 1.140 1.00 0.00 H +ATOM 1668 HA TYR A 940 24.998 6.596 0.952 1.00 0.00 H +ATOM 1669 HB2 TYR A 940 23.966 8.301 -1.746 1.00 0.00 H +ATOM 1670 HB3 TYR A 940 23.091 7.074 -0.536 1.00 0.00 H +ATOM 1671 HD1 TYR A 940 23.420 4.739 -0.405 1.00 0.00 H +ATOM 1672 HD2 TYR A 940 25.482 7.440 -3.398 1.00 0.00 H +ATOM 1673 HE1 TYR A 940 23.959 2.898 -1.898 1.00 0.00 H +ATOM 1674 HE2 TYR A 940 25.436 5.540 -5.036 1.00 0.00 H +ATOM 1675 HH TYR A 940 25.690 2.944 -4.811 1.00 0.00 H +ATOM 1676 N LEU A 941 26.910 8.834 -0.857 1.00 0.00 N +ATOM 1677 CA LEU A 941 28.222 9.068 -1.447 1.00 0.00 C +ATOM 1678 C LEU A 941 29.315 9.073 -0.374 1.00 0.00 C +ATOM 1679 O LEU A 941 30.411 8.576 -0.601 1.00 0.00 O +ATOM 1680 CB LEU A 941 28.230 10.388 -2.226 1.00 0.00 C +ATOM 1681 CG LEU A 941 29.411 10.612 -3.183 1.00 0.00 C +ATOM 1682 CD1 LEU A 941 29.644 9.418 -4.097 1.00 0.00 C +ATOM 1683 CD2 LEU A 941 29.173 11.881 -4.002 1.00 0.00 C +ATOM 1684 H LEU A 941 26.183 9.655 -0.427 1.00 0.00 H +ATOM 1685 HA LEU A 941 28.333 8.091 -2.103 1.00 0.00 H +ATOM 1686 HB2 LEU A 941 27.157 10.433 -2.697 1.00 0.00 H +ATOM 1687 HB3 LEU A 941 28.215 11.209 -1.360 1.00 0.00 H +ATOM 1688 HG LEU A 941 30.273 10.731 -2.372 1.00 0.00 H +ATOM 1689 HD11 LEU A 941 30.378 9.719 -5.005 1.00 0.00 H +ATOM 1690 HD12 LEU A 941 30.322 8.665 -3.478 1.00 0.00 H +ATOM 1691 HD13 LEU A 941 28.570 9.371 -4.600 1.00 0.00 H +ATOM 1692 HD21 LEU A 941 30.236 12.183 -4.449 1.00 0.00 H +ATOM 1693 HD22 LEU A 941 28.720 12.818 -3.422 1.00 0.00 H +ATOM 1694 HD23 LEU A 941 28.458 11.659 -4.928 1.00 0.00 H +ATOM 1695 N GLN A 942 29.007 9.636 0.785 1.00 0.00 N +ATOM 1696 CA GLN A 942 29.933 9.645 1.917 1.00 0.00 C +ATOM 1697 C GLN A 942 30.298 8.205 2.312 1.00 0.00 C +ATOM 1698 O GLN A 942 31.452 7.921 2.637 1.00 0.00 O +ATOM 1699 CB GLN A 942 29.307 10.388 3.099 1.00 0.00 C +ATOM 1700 CG GLN A 942 30.253 11.294 3.863 1.00 0.00 C +ATOM 1701 CD GLN A 942 29.527 12.238 4.805 1.00 0.00 C +ATOM 1702 NE2 GLN A 942 30.262 13.197 5.358 1.00 0.00 N +ATOM 1703 OE1 GLN A 942 28.318 12.114 5.028 1.00 0.00 O +ATOM 1704 H GLN A 942 28.091 10.354 0.945 1.00 0.00 H +ATOM 1705 HA GLN A 942 30.898 10.027 1.343 1.00 0.00 H +ATOM 1706 HB2 GLN A 942 28.489 11.152 2.736 1.00 0.00 H +ATOM 1707 HB3 GLN A 942 29.009 9.734 4.051 1.00 0.00 H +ATOM 1708 HG2 GLN A 942 30.818 10.608 4.658 1.00 0.00 H +ATOM 1709 HG3 GLN A 942 31.259 11.569 3.277 1.00 0.00 H +ATOM 1710 HE21 GLN A 942 31.050 14.018 5.020 1.00 0.00 H +ATOM 1711 HE22 GLN A 942 30.232 13.093 6.543 1.00 0.00 H +ATOM 1712 N LYS A 943 29.316 7.307 2.242 1.00 0.00 N +ATOM 1713 CA LYS A 943 29.484 5.897 2.608 1.00 0.00 C +ATOM 1714 C LYS A 943 30.104 5.002 1.520 1.00 0.00 C +ATOM 1715 O LYS A 943 30.899 4.115 1.834 1.00 0.00 O +ATOM 1716 CB LYS A 943 28.130 5.307 3.009 1.00 0.00 C +ATOM 1717 CG LYS A 943 28.187 3.845 3.422 1.00 0.00 C +ATOM 1718 CD LYS A 943 27.296 2.900 4.379 1.00 0.00 C +ATOM 1719 CE LYS A 943 25.910 2.341 4.694 1.00 0.00 C +ATOM 1720 NZ LYS A 943 25.816 1.243 3.783 1.00 0.00 N1+ +ATOM 1721 H LYS A 943 28.243 7.645 2.575 1.00 0.00 H +ATOM 1722 HA LYS A 943 30.245 5.914 3.529 1.00 0.00 H +ATOM 1723 HB2 LYS A 943 27.842 5.768 4.082 1.00 0.00 H +ATOM 1724 HB3 LYS A 943 27.108 5.378 2.414 1.00 0.00 H +ATOM 1725 HG2 LYS A 943 28.114 3.186 2.438 1.00 0.00 H +ATOM 1726 HG3 LYS A 943 29.221 3.730 3.981 1.00 0.00 H +ATOM 1727 HD2 LYS A 943 28.333 2.395 4.720 1.00 0.00 H +ATOM 1728 HD3 LYS A 943 27.094 3.043 5.559 1.00 0.00 H +ATOM 1729 HE2 LYS A 943 25.151 3.258 4.556 1.00 0.00 H +ATOM 1730 HE3 LYS A 943 25.347 1.964 5.691 1.00 0.00 H +ATOM 1731 HZ1 LYS A 943 26.801 0.580 3.578 1.00 0.00 H +ATOM 1732 HZ2 LYS A 943 25.240 0.285 4.234 1.00 0.00 H +ATOM 1733 HZ3 LYS A 943 25.005 1.464 2.934 1.00 0.00 H +ATOM 1734 N HIS A 944 29.734 5.214 0.258 1.00 0.00 N +ATOM 1735 CA HIS A 944 30.118 4.301 -0.829 1.00 0.00 C +ATOM 1736 C HIS A 944 31.102 4.891 -1.837 1.00 0.00 C +ATOM 1737 O HIS A 944 31.180 4.408 -2.973 1.00 0.00 O +ATOM 1738 CB HIS A 944 28.881 3.847 -1.595 1.00 0.00 C +ATOM 1739 CG HIS A 944 27.881 3.129 -0.752 1.00 0.00 C +ATOM 1740 CD2 HIS A 944 26.595 3.420 -0.460 1.00 0.00 C +ATOM 1741 ND1 HIS A 944 28.167 1.950 -0.097 1.00 0.00 N +ATOM 1742 CE1 HIS A 944 27.097 1.546 0.562 1.00 0.00 C +ATOM 1743 NE2 HIS A 944 26.128 2.419 0.357 1.00 0.00 N +ATOM 1744 H HIS A 944 29.510 6.302 -0.131 1.00 0.00 H +ATOM 1745 HA HIS A 944 30.741 3.317 -0.584 1.00 0.00 H +ATOM 1746 HB2 HIS A 944 28.909 2.953 -2.379 1.00 0.00 H +ATOM 1747 HB3 HIS A 944 28.100 4.737 -1.625 1.00 0.00 H +ATOM 1748 HD1 HIS A 944 29.129 1.258 -0.008 1.00 0.00 H +ATOM 1749 HD2 HIS A 944 26.004 4.395 -0.153 1.00 0.00 H +ATOM 1750 HE1 HIS A 944 27.147 0.444 0.997 1.00 0.00 H +ATOM 1751 N LYS A 945 31.859 5.910 -1.430 1.00 0.00 N +ATOM 1752 CA LYS A 945 32.738 6.629 -2.368 1.00 0.00 C +ATOM 1753 C LYS A 945 33.719 5.707 -3.112 1.00 0.00 C +ATOM 1754 O LYS A 945 34.164 6.023 -4.215 1.00 0.00 O +ATOM 1755 CB LYS A 945 33.491 7.762 -1.657 1.00 0.00 C +ATOM 1756 CG LYS A 945 34.313 7.362 -0.429 1.00 0.00 C +ATOM 1757 CD LYS A 945 34.952 8.586 0.230 1.00 0.00 C +ATOM 1758 CE LYS A 945 33.961 9.380 1.084 1.00 0.00 C +ATOM 1759 NZ LYS A 945 34.409 10.792 1.364 1.00 0.00 N1+ +ATOM 1760 H LYS A 945 31.884 6.178 -0.275 1.00 0.00 H +ATOM 1761 HA LYS A 945 31.960 6.989 -3.186 1.00 0.00 H +ATOM 1762 HB2 LYS A 945 34.386 7.929 -2.428 1.00 0.00 H +ATOM 1763 HB3 LYS A 945 32.809 8.724 -1.610 1.00 0.00 H +ATOM 1764 HG2 LYS A 945 34.965 6.742 0.371 1.00 0.00 H +ATOM 1765 HG3 LYS A 945 34.113 6.260 -0.832 1.00 0.00 H +ATOM 1766 HD2 LYS A 945 35.648 9.017 -0.640 1.00 0.00 H +ATOM 1767 HD3 LYS A 945 35.829 8.401 1.034 1.00 0.00 H +ATOM 1768 HE2 LYS A 945 32.953 8.815 0.790 1.00 0.00 H +ATOM 1769 HE3 LYS A 945 33.982 8.811 2.124 1.00 0.00 H +ATOM 1770 HZ1 LYS A 945 34.183 11.720 0.658 1.00 0.00 H +ATOM 1771 HZ2 LYS A 945 35.611 10.797 1.318 1.00 0.00 H +ATOM 1772 HZ3 LYS A 945 34.348 11.216 2.488 1.00 0.00 H +ATOM 1773 N GLU A 946 34.041 4.567 -2.504 1.00 0.00 N +ATOM 1774 CA GLU A 946 34.964 3.597 -3.101 1.00 0.00 C +ATOM 1775 C GLU A 946 34.393 2.878 -4.325 1.00 0.00 C +ATOM 1776 O GLU A 946 35.148 2.464 -5.202 1.00 0.00 O +ATOM 1777 CB GLU A 946 35.393 2.563 -2.051 1.00 0.00 C +ATOM 1778 CG GLU A 946 36.476 1.371 -2.307 1.00 0.00 C +ATOM 1779 CD GLU A 946 36.255 -0.147 -2.233 1.00 0.00 C +ATOM 1780 OE1 GLU A 946 35.943 -0.703 -3.315 1.00 0.00 O +ATOM 1781 OE2 GLU A 946 35.503 -0.024 -1.211 1.00 0.00 O1- +ATOM 1782 H GLU A 946 33.566 4.124 -1.510 1.00 0.00 H +ATOM 1783 HA GLU A 946 35.927 4.184 -3.489 1.00 0.00 H +ATOM 1784 HB2 GLU A 946 35.632 3.416 -1.243 1.00 0.00 H +ATOM 1785 HB3 GLU A 946 35.113 1.896 -1.091 1.00 0.00 H +ATOM 1786 HG2 GLU A 946 37.486 1.270 -1.658 1.00 0.00 H +ATOM 1787 HG3 GLU A 946 37.145 1.759 -3.219 1.00 0.00 H +ATOM 1788 N ARG A 947 33.077 2.705 -4.379 1.00 0.00 N +ATOM 1789 CA ARG A 947 32.449 1.985 -5.487 1.00 0.00 C +ATOM 1790 C ARG A 947 31.718 2.888 -6.477 1.00 0.00 C +ATOM 1791 O ARG A 947 31.110 2.388 -7.422 1.00 0.00 O +ATOM 1792 CB ARG A 947 31.470 0.933 -4.950 1.00 0.00 C +ATOM 1793 CG ARG A 947 30.651 0.237 -6.145 1.00 0.00 C +ATOM 1794 CD ARG A 947 29.686 -0.944 -6.507 1.00 0.00 C +ATOM 1795 NE ARG A 947 30.041 -2.276 -6.977 1.00 0.00 N +ATOM 1796 CZ ARG A 947 29.341 -3.155 -6.286 1.00 0.00 C +ATOM 1797 NH1 ARG A 947 30.333 -3.893 -5.766 1.00 0.00 N1+ +ATOM 1798 NH2 ARG A 947 28.325 -3.120 -7.142 1.00 0.00 N +ATOM 1799 H ARG A 947 32.499 2.385 -3.400 1.00 0.00 H +ATOM 1800 HA ARG A 947 33.129 1.426 -6.285 1.00 0.00 H +ATOM 1801 HB2 ARG A 947 30.576 1.138 -4.186 1.00 0.00 H +ATOM 1802 HB3 ARG A 947 32.056 0.004 -4.479 1.00 0.00 H +ATOM 1803 HG2 ARG A 947 29.835 1.101 -6.263 1.00 0.00 H +ATOM 1804 HG3 ARG A 947 31.461 -0.289 -6.837 1.00 0.00 H +ATOM 1805 HD2 ARG A 947 29.257 -1.006 -5.393 1.00 0.00 H +ATOM 1806 HD3 ARG A 947 28.876 -0.756 -7.358 1.00 0.00 H +ATOM 1807 HE ARG A 947 30.845 -2.415 -7.844 1.00 0.00 H +ATOM 1808 HH11 ARG A 947 30.146 -4.276 -4.657 1.00 0.00 H +ATOM 1809 HH12 ARG A 947 31.320 -4.353 -6.246 1.00 0.00 H +ATOM 1810 HH21 ARG A 947 28.175 -2.915 -8.308 1.00 0.00 H +ATOM 1811 HH22 ARG A 947 27.361 -3.710 -6.773 1.00 0.00 H +ATOM 1812 N ILE A 948 31.753 4.201 -6.272 1.00 0.00 N +ATOM 1813 CA ILE A 948 31.004 5.115 -7.146 1.00 0.00 C +ATOM 1814 C ILE A 948 31.966 5.857 -8.060 1.00 0.00 C +ATOM 1815 O ILE A 948 32.682 6.757 -7.614 1.00 0.00 O +ATOM 1816 CB ILE A 948 30.168 6.114 -6.332 1.00 0.00 C +ATOM 1817 CG1 ILE A 948 29.152 5.369 -5.466 1.00 0.00 C +ATOM 1818 CG2 ILE A 948 29.432 7.076 -7.263 1.00 0.00 C +ATOM 1819 CD1 ILE A 948 28.507 6.228 -4.428 1.00 0.00 C +ATOM 1820 H ILE A 948 32.609 4.703 -5.629 1.00 0.00 H +ATOM 1821 HA ILE A 948 30.268 4.404 -7.754 1.00 0.00 H +ATOM 1822 HB ILE A 948 31.025 6.542 -5.629 1.00 0.00 H +ATOM 1823 HG12 ILE A 948 29.676 4.418 -4.965 1.00 0.00 H +ATOM 1824 HG13 ILE A 948 28.291 4.773 -6.044 1.00 0.00 H +ATOM 1825 HG21 ILE A 948 29.628 6.941 -8.430 1.00 0.00 H +ATOM 1826 HG22 ILE A 948 30.092 8.060 -7.104 1.00 0.00 H +ATOM 1827 HG23 ILE A 948 28.264 7.136 -7.046 1.00 0.00 H +ATOM 1828 HD11 ILE A 948 29.217 7.173 -4.434 1.00 0.00 H +ATOM 1829 HD12 ILE A 948 27.416 6.683 -4.641 1.00 0.00 H +ATOM 1830 HD13 ILE A 948 28.375 5.640 -3.409 1.00 0.00 H +ATOM 1831 N ASP A 949 31.985 5.486 -9.337 1.00 0.00 N +ATOM 1832 CA ASP A 949 32.956 6.045 -10.264 1.00 0.00 C +ATOM 1833 C ASP A 949 32.363 7.250 -10.993 1.00 0.00 C +ATOM 1834 O ASP A 949 31.178 7.552 -10.819 1.00 0.00 O +ATOM 1835 CB ASP A 949 33.475 4.970 -11.226 1.00 0.00 C +ATOM 1836 CG ASP A 949 32.449 4.530 -12.247 1.00 0.00 C +ATOM 1837 OD1 ASP A 949 31.262 4.922 -12.151 1.00 0.00 O +ATOM 1838 OD2 ASP A 949 32.846 3.785 -13.167 1.00 0.00 O1- +ATOM 1839 H ASP A 949 31.519 4.483 -9.761 1.00 0.00 H +ATOM 1840 HA ASP A 949 33.851 6.471 -9.599 1.00 0.00 H +ATOM 1841 HB2 ASP A 949 34.635 5.215 -11.378 1.00 0.00 H +ATOM 1842 HB3 ASP A 949 33.818 3.823 -11.115 1.00 0.00 H +ATOM 1843 N HIS A 950 33.179 7.931 -11.796 1.00 0.00 N +ATOM 1844 CA HIS A 950 32.754 9.178 -12.461 1.00 0.00 C +ATOM 1845 C HIS A 950 31.537 8.987 -13.371 1.00 0.00 C +ATOM 1846 O HIS A 950 30.650 9.838 -13.418 1.00 0.00 O +ATOM 1847 CB HIS A 950 33.895 9.793 -13.284 1.00 0.00 C +ATOM 1848 CG HIS A 950 35.005 10.367 -12.462 1.00 0.00 C +ATOM 1849 CD2 HIS A 950 36.187 10.917 -12.826 1.00 0.00 C +ATOM 1850 ND1 HIS A 950 34.949 10.462 -11.088 1.00 0.00 N +ATOM 1851 CE1 HIS A 950 36.053 11.029 -10.641 1.00 0.00 C +ATOM 1852 NE2 HIS A 950 36.823 11.313 -11.675 1.00 0.00 N +ATOM 1853 H HIS A 950 34.338 7.678 -11.871 1.00 0.00 H +ATOM 1854 HA HIS A 950 32.542 9.953 -11.589 1.00 0.00 H +ATOM 1855 HB2 HIS A 950 33.483 10.747 -13.863 1.00 0.00 H +ATOM 1856 HB3 HIS A 950 34.352 9.108 -14.147 1.00 0.00 H +ATOM 1857 HD2 HIS A 950 36.881 10.609 -13.738 1.00 0.00 H +ATOM 1858 HE1 HIS A 950 36.480 11.245 -9.556 1.00 0.00 H +ATOM 1859 HE2 HIS A 950 37.999 11.355 -11.517 1.00 0.00 H +ATOM 1860 N ILE A 951 31.510 7.883 -14.107 1.00 0.00 N +ATOM 1861 CA ILE A 951 30.359 7.551 -14.949 1.00 0.00 C +ATOM 1862 C ILE A 951 29.043 7.525 -14.157 1.00 0.00 C +ATOM 1863 O ILE A 951 28.034 8.063 -14.607 1.00 0.00 O +ATOM 1864 CB ILE A 951 30.576 6.205 -15.696 1.00 0.00 C +ATOM 1865 CG1 ILE A 951 31.110 6.483 -17.104 1.00 0.00 C +ATOM 1866 CG2 ILE A 951 29.285 5.407 -15.795 1.00 0.00 C +ATOM 1867 CD1 ILE A 951 30.103 7.213 -18.000 1.00 0.00 C +ATOM 1868 H ILE A 951 32.441 7.207 -14.388 1.00 0.00 H +ATOM 1869 HA ILE A 951 30.283 8.594 -15.511 1.00 0.00 H +ATOM 1870 HB ILE A 951 31.400 5.392 -15.429 1.00 0.00 H +ATOM 1871 HG12 ILE A 951 32.151 7.075 -17.094 1.00 0.00 H +ATOM 1872 HG13 ILE A 951 31.466 5.473 -17.634 1.00 0.00 H +ATOM 1873 HG21 ILE A 951 29.040 4.762 -16.781 1.00 0.00 H +ATOM 1874 HG22 ILE A 951 29.435 4.364 -15.206 1.00 0.00 H +ATOM 1875 HG23 ILE A 951 28.129 5.702 -15.675 1.00 0.00 H +ATOM 1876 HD11 ILE A 951 30.505 7.207 -19.119 1.00 0.00 H +ATOM 1877 HD12 ILE A 951 29.687 8.302 -17.709 1.00 0.00 H +ATOM 1878 HD13 ILE A 951 29.163 6.510 -18.236 1.00 0.00 H +ATOM 1879 N LYS A 952 29.074 6.930 -12.970 1.00 0.00 N +ATOM 1880 CA LYS A 952 27.908 6.883 -12.099 1.00 0.00 C +ATOM 1881 C LYS A 952 27.571 8.280 -11.555 1.00 0.00 C +ATOM 1882 O LYS A 952 26.398 8.654 -11.488 1.00 0.00 O +ATOM 1883 CB LYS A 952 28.149 5.885 -10.956 1.00 0.00 C +ATOM 1884 CG LYS A 952 26.981 5.644 -10.034 1.00 0.00 C +ATOM 1885 CD LYS A 952 25.729 5.120 -10.752 1.00 0.00 C +ATOM 1886 CE LYS A 952 25.893 3.697 -11.239 1.00 0.00 C +ATOM 1887 NZ LYS A 952 24.605 3.163 -11.771 1.00 0.00 N1+ +ATOM 1888 H LYS A 952 30.190 6.553 -12.944 1.00 0.00 H +ATOM 1889 HA LYS A 952 27.076 6.368 -12.760 1.00 0.00 H +ATOM 1890 HB2 LYS A 952 28.254 4.716 -11.135 1.00 0.00 H +ATOM 1891 HB3 LYS A 952 29.342 5.965 -10.873 1.00 0.00 H +ATOM 1892 HG2 LYS A 952 27.781 6.132 -9.292 1.00 0.00 H +ATOM 1893 HG3 LYS A 952 26.406 5.340 -9.030 1.00 0.00 H +ATOM 1894 HD2 LYS A 952 24.675 5.190 -10.228 1.00 0.00 H +ATOM 1895 HD3 LYS A 952 25.524 5.692 -11.771 1.00 0.00 H +ATOM 1896 HE2 LYS A 952 26.631 3.447 -12.143 1.00 0.00 H +ATOM 1897 HE3 LYS A 952 26.295 2.919 -10.414 1.00 0.00 H +ATOM 1898 HZ1 LYS A 952 25.108 2.181 -12.257 1.00 0.00 H +ATOM 1899 HZ2 LYS A 952 24.028 2.606 -10.889 1.00 0.00 H +ATOM 1900 HZ3 LYS A 952 24.161 3.548 -12.811 1.00 0.00 H +ATOM 1901 N LEU A 953 28.588 9.054 -11.173 1.00 0.00 N +ATOM 1902 CA LEU A 953 28.341 10.438 -10.728 1.00 0.00 C +ATOM 1903 C LEU A 953 27.654 11.271 -11.823 1.00 0.00 C +ATOM 1904 O LEU A 953 26.770 12.086 -11.534 1.00 0.00 O +ATOM 1905 CB LEU A 953 29.641 11.119 -10.278 1.00 0.00 C +ATOM 1906 CG LEU A 953 30.288 10.646 -8.977 1.00 0.00 C +ATOM 1907 CD1 LEU A 953 31.560 11.458 -8.721 1.00 0.00 C +ATOM 1908 CD2 LEU A 953 29.303 10.768 -7.810 1.00 0.00 C +ATOM 1909 H LEU A 953 29.735 8.798 -11.132 1.00 0.00 H +ATOM 1910 HA LEU A 953 27.433 10.338 -9.978 1.00 0.00 H +ATOM 1911 HB2 LEU A 953 29.305 12.267 -10.249 1.00 0.00 H +ATOM 1912 HB3 LEU A 953 30.383 11.108 -11.190 1.00 0.00 H +ATOM 1913 HG LEU A 953 30.676 9.529 -9.064 1.00 0.00 H +ATOM 1914 HD11 LEU A 953 31.238 12.580 -8.474 1.00 0.00 H +ATOM 1915 HD12 LEU A 953 32.452 11.598 -9.507 1.00 0.00 H +ATOM 1916 HD13 LEU A 953 32.222 10.973 -7.853 1.00 0.00 H +ATOM 1917 HD21 LEU A 953 28.586 9.845 -7.585 1.00 0.00 H +ATOM 1918 HD22 LEU A 953 28.525 11.652 -8.002 1.00 0.00 H +ATOM 1919 HD23 LEU A 953 29.964 11.040 -6.854 1.00 0.00 H +ATOM 1920 N LEU A 954 28.051 11.067 -13.074 1.00 0.00 N +ATOM 1921 CA LEU A 954 27.440 11.786 -14.193 1.00 0.00 C +ATOM 1922 C LEU A 954 26.013 11.316 -14.495 1.00 0.00 C +ATOM 1923 O LEU A 954 25.188 12.109 -14.947 1.00 0.00 O +ATOM 1924 CB LEU A 954 28.318 11.713 -15.456 1.00 0.00 C +ATOM 1925 CG LEU A 954 29.644 12.473 -15.327 1.00 0.00 C +ATOM 1926 CD1 LEU A 954 30.512 12.268 -16.551 1.00 0.00 C +ATOM 1927 CD2 LEU A 954 29.423 13.960 -15.061 1.00 0.00 C +ATOM 1928 H LEU A 954 29.224 11.033 -13.110 1.00 0.00 H +ATOM 1929 HA LEU A 954 27.413 12.844 -13.660 1.00 0.00 H +ATOM 1930 HB2 LEU A 954 28.487 10.563 -15.693 1.00 0.00 H +ATOM 1931 HB3 LEU A 954 27.700 12.401 -16.208 1.00 0.00 H +ATOM 1932 HG LEU A 954 30.296 12.046 -14.434 1.00 0.00 H +ATOM 1933 HD11 LEU A 954 30.408 13.151 -17.343 1.00 0.00 H +ATOM 1934 HD12 LEU A 954 31.599 11.870 -16.232 1.00 0.00 H +ATOM 1935 HD13 LEU A 954 30.304 11.386 -17.334 1.00 0.00 H +ATOM 1936 HD21 LEU A 954 30.521 14.301 -15.340 1.00 0.00 H +ATOM 1937 HD22 LEU A 954 29.415 14.231 -13.893 1.00 0.00 H +ATOM 1938 HD23 LEU A 954 28.548 14.624 -15.520 1.00 0.00 H +ATOM 1939 N GLN A 955 25.715 10.044 -14.240 1.00 0.00 N +ATOM 1940 CA GLN A 955 24.337 9.576 -14.351 1.00 0.00 C +ATOM 1941 C GLN A 955 23.461 10.338 -13.353 1.00 0.00 C +ATOM 1942 O GLN A 955 22.392 10.846 -13.711 1.00 0.00 O +ATOM 1943 CB GLN A 955 24.256 8.064 -14.115 1.00 0.00 C +ATOM 1944 CG GLN A 955 22.859 7.479 -14.208 1.00 0.00 C +ATOM 1945 CD GLN A 955 22.850 5.955 -14.075 1.00 0.00 C +ATOM 1946 NE2 GLN A 955 21.837 5.325 -14.637 1.00 0.00 N +ATOM 1947 OE1 GLN A 955 23.733 5.366 -13.462 1.00 0.00 O +ATOM 1948 H GLN A 955 26.539 9.257 -13.941 1.00 0.00 H +ATOM 1949 HA GLN A 955 23.989 9.791 -15.464 1.00 0.00 H +ATOM 1950 HB2 GLN A 955 24.339 7.769 -12.966 1.00 0.00 H +ATOM 1951 HB3 GLN A 955 24.902 7.355 -14.821 1.00 0.00 H +ATOM 1952 HG2 GLN A 955 22.147 7.728 -15.118 1.00 0.00 H +ATOM 1953 HG3 GLN A 955 22.213 7.535 -13.217 1.00 0.00 H +ATOM 1954 HE21 GLN A 955 20.679 5.174 -14.413 1.00 0.00 H +ATOM 1955 HE22 GLN A 955 22.066 4.697 -15.623 1.00 0.00 H +ATOM 1956 N TYR A 956 23.928 10.436 -12.110 1.00 0.00 N +ATOM 1957 CA TYR A 956 23.201 11.177 -11.085 1.00 0.00 C +ATOM 1958 C TYR A 956 23.073 12.648 -11.460 1.00 0.00 C +ATOM 1959 O TYR A 956 22.009 13.249 -11.277 1.00 0.00 O +ATOM 1960 CB TYR A 956 23.865 11.045 -9.716 1.00 0.00 C +ATOM 1961 CG TYR A 956 23.967 9.629 -9.200 1.00 0.00 C +ATOM 1962 CD1 TYR A 956 23.075 8.642 -9.614 1.00 0.00 C +ATOM 1963 CD2 TYR A 956 24.945 9.282 -8.277 1.00 0.00 C +ATOM 1964 CE1 TYR A 956 23.174 7.348 -9.145 1.00 0.00 C +ATOM 1965 CE2 TYR A 956 25.047 7.982 -7.796 1.00 0.00 C +ATOM 1966 CZ TYR A 956 24.162 7.023 -8.236 1.00 0.00 C +ATOM 1967 OH TYR A 956 24.245 5.727 -7.766 1.00 0.00 O +ATOM 1968 H TYR A 956 24.984 10.047 -11.768 1.00 0.00 H +ATOM 1969 HA TYR A 956 22.069 10.851 -10.970 1.00 0.00 H +ATOM 1970 HB2 TYR A 956 24.938 11.551 -9.594 1.00 0.00 H +ATOM 1971 HB3 TYR A 956 23.280 11.581 -8.828 1.00 0.00 H +ATOM 1972 HD1 TYR A 956 22.169 8.483 -10.348 1.00 0.00 H +ATOM 1973 HD2 TYR A 956 25.755 10.045 -7.869 1.00 0.00 H +ATOM 1974 HE1 TYR A 956 22.351 6.574 -9.499 1.00 0.00 H +ATOM 1975 HE2 TYR A 956 25.762 7.889 -6.857 1.00 0.00 H +ATOM 1976 HH TYR A 956 24.954 5.648 -6.835 1.00 0.00 H +ATOM 1977 N THR A 957 24.157 13.215 -11.990 1.00 0.00 N +ATOM 1978 CA THR A 957 24.182 14.614 -12.417 1.00 0.00 C +ATOM 1979 C THR A 957 23.117 14.881 -13.484 1.00 0.00 C +ATOM 1980 O THR A 957 22.371 15.865 -13.400 1.00 0.00 O +ATOM 1981 CB THR A 957 25.575 14.997 -12.979 1.00 0.00 C +ATOM 1982 CG2 THR A 957 25.578 16.441 -13.500 1.00 0.00 C +ATOM 1983 OG1 THR A 957 26.553 14.853 -11.943 1.00 0.00 O +ATOM 1984 H THR A 957 25.212 12.881 -11.602 1.00 0.00 H +ATOM 1985 HA THR A 957 23.902 15.187 -11.414 1.00 0.00 H +ATOM 1986 HB THR A 957 26.007 14.515 -13.967 1.00 0.00 H +ATOM 1987 HG1 THR A 957 26.392 15.658 -11.089 1.00 0.00 H +ATOM 1988 HG21 THR A 957 25.036 17.062 -12.632 1.00 0.00 H +ATOM 1989 HG22 THR A 957 26.619 16.708 -14.013 1.00 0.00 H +ATOM 1990 HG23 THR A 957 24.761 16.614 -14.348 1.00 0.00 H +ATOM 1991 N SER A 958 23.065 14.006 -14.481 1.00 0.00 N +ATOM 1992 CA SER A 958 22.093 14.106 -15.566 1.00 0.00 C +ATOM 1993 C SER A 958 20.668 14.076 -15.018 1.00 0.00 C +ATOM 1994 O SER A 958 19.828 14.892 -15.392 1.00 0.00 O +ATOM 1995 CB SER A 958 22.292 12.947 -16.556 1.00 0.00 C +ATOM 1996 OG SER A 958 21.277 12.955 -17.543 1.00 0.00 O +ATOM 1997 H SER A 958 23.987 13.284 -14.491 1.00 0.00 H +ATOM 1998 HA SER A 958 22.189 15.149 -16.127 1.00 0.00 H +ATOM 1999 HB2 SER A 958 23.276 13.010 -17.198 1.00 0.00 H +ATOM 2000 HB3 SER A 958 22.020 11.808 -16.344 1.00 0.00 H +ATOM 2001 HG SER A 958 21.439 13.906 -18.227 1.00 0.00 H +ATOM 2002 N GLN A 959 20.418 13.134 -14.115 1.00 0.00 N +ATOM 2003 CA GLN A 959 19.102 12.984 -13.488 1.00 0.00 C +ATOM 2004 C GLN A 959 18.683 14.216 -12.677 1.00 0.00 C +ATOM 2005 O GLN A 959 17.532 14.647 -12.749 1.00 0.00 O +ATOM 2006 CB GLN A 959 19.082 11.724 -12.633 1.00 0.00 C +ATOM 2007 CG GLN A 959 19.108 10.448 -13.490 1.00 0.00 C +ATOM 2008 CD GLN A 959 19.305 9.176 -12.687 1.00 0.00 C +ATOM 2009 NE2 GLN A 959 19.399 8.044 -13.386 1.00 0.00 N +ATOM 2010 OE1 GLN A 959 19.380 9.205 -11.460 1.00 0.00 O +ATOM 2011 H GLN A 959 21.340 12.473 -13.802 1.00 0.00 H +ATOM 2012 HA GLN A 959 18.263 12.987 -14.331 1.00 0.00 H +ATOM 2013 HB2 GLN A 959 20.108 11.594 -12.054 1.00 0.00 H +ATOM 2014 HB3 GLN A 959 18.142 11.813 -11.917 1.00 0.00 H +ATOM 2015 HG2 GLN A 959 18.288 10.608 -14.328 1.00 0.00 H +ATOM 2016 HG3 GLN A 959 19.788 9.980 -14.370 1.00 0.00 H +ATOM 2017 HE21 GLN A 959 19.495 7.782 -14.538 1.00 0.00 H +ATOM 2018 HE22 GLN A 959 18.369 7.451 -13.420 1.00 0.00 H +ATOM 2019 N ILE A 960 19.620 14.784 -11.928 1.00 0.00 N +ATOM 2020 CA ILE A 960 19.377 16.020 -11.184 1.00 0.00 C +ATOM 2021 C ILE A 960 19.043 17.174 -12.152 1.00 0.00 C +ATOM 2022 O ILE A 960 18.081 17.926 -11.927 1.00 0.00 O +ATOM 2023 CB ILE A 960 20.589 16.384 -10.271 1.00 0.00 C +ATOM 2024 CG1 ILE A 960 20.753 15.365 -9.131 1.00 0.00 C +ATOM 2025 CG2 ILE A 960 20.406 17.779 -9.682 1.00 0.00 C +ATOM 2026 CD1 ILE A 960 22.183 15.305 -8.514 1.00 0.00 C +ATOM 2027 H ILE A 960 20.737 14.429 -11.904 1.00 0.00 H +ATOM 2028 HA ILE A 960 18.362 15.823 -10.599 1.00 0.00 H +ATOM 2029 HB ILE A 960 21.462 16.432 -11.066 1.00 0.00 H +ATOM 2030 HG12 ILE A 960 19.938 15.664 -8.309 1.00 0.00 H +ATOM 2031 HG13 ILE A 960 20.192 14.376 -9.485 1.00 0.00 H +ATOM 2032 HG21 ILE A 960 19.345 17.876 -9.150 1.00 0.00 H +ATOM 2033 HG22 ILE A 960 21.247 18.366 -9.059 1.00 0.00 H +ATOM 2034 HG23 ILE A 960 20.311 18.604 -10.549 1.00 0.00 H +ATOM 2035 HD11 ILE A 960 22.310 14.109 -8.501 1.00 0.00 H +ATOM 2036 HD12 ILE A 960 22.793 16.211 -9.039 1.00 0.00 H +ATOM 2037 HD13 ILE A 960 23.130 15.281 -7.788 1.00 0.00 H +ATOM 2038 N CYS A 961 19.822 17.305 -13.228 1.00 0.00 N +ATOM 2039 CA CYS A 961 19.532 18.310 -14.258 1.00 0.00 C +ATOM 2040 C CYS A 961 18.130 18.175 -14.845 1.00 0.00 C +ATOM 2041 O CYS A 961 17.451 19.174 -15.036 1.00 0.00 O +ATOM 2042 CB CYS A 961 20.550 18.241 -15.401 1.00 0.00 C +ATOM 2043 SG CYS A 961 22.124 18.920 -14.930 1.00 0.00 S +ATOM 2044 H CYS A 961 21.001 17.269 -13.190 1.00 0.00 H +ATOM 2045 HA CYS A 961 19.736 19.387 -13.798 1.00 0.00 H +ATOM 2046 HB2 CYS A 961 20.529 17.229 -16.017 1.00 0.00 H +ATOM 2047 HB3 CYS A 961 20.708 19.041 -16.266 1.00 0.00 H +ATOM 2048 HG CYS A 961 23.034 19.620 -14.697 1.00 0.00 H +ATOM 2049 N LYS A 962 17.716 16.936 -15.119 1.00 0.00 N +ATOM 2050 CA LYS A 962 16.414 16.663 -15.712 1.00 0.00 C +ATOM 2051 C LYS A 962 15.258 16.986 -14.761 1.00 0.00 C +ATOM 2052 O LYS A 962 14.274 17.607 -15.169 1.00 0.00 O +ATOM 2053 CB LYS A 962 16.359 15.222 -16.234 1.00 0.00 C +ATOM 2054 CG LYS A 962 17.275 15.052 -17.459 1.00 0.00 C +ATOM 2055 CD LYS A 962 17.425 13.627 -17.963 1.00 0.00 C +ATOM 2056 CE LYS A 962 18.461 13.596 -19.107 1.00 0.00 C +ATOM 2057 NZ LYS A 962 18.804 12.230 -19.585 1.00 0.00 N1+ +ATOM 2058 H LYS A 962 18.185 15.978 -14.630 1.00 0.00 H +ATOM 2059 HA LYS A 962 16.155 17.255 -16.709 1.00 0.00 H +ATOM 2060 HB2 LYS A 962 15.302 14.966 -16.715 1.00 0.00 H +ATOM 2061 HB3 LYS A 962 16.441 14.422 -15.355 1.00 0.00 H +ATOM 2062 HG2 LYS A 962 18.380 15.440 -17.284 1.00 0.00 H +ATOM 2063 HG3 LYS A 962 16.666 15.537 -18.360 1.00 0.00 H +ATOM 2064 HD2 LYS A 962 16.509 13.072 -18.467 1.00 0.00 H +ATOM 2065 HD3 LYS A 962 17.706 12.856 -17.088 1.00 0.00 H +ATOM 2066 HE2 LYS A 962 19.448 14.170 -18.799 1.00 0.00 H +ATOM 2067 HE3 LYS A 962 18.074 14.129 -20.103 1.00 0.00 H +ATOM 2068 HZ1 LYS A 962 19.396 11.485 -18.854 1.00 0.00 H +ATOM 2069 HZ2 LYS A 962 17.828 11.557 -19.783 1.00 0.00 H +ATOM 2070 HZ3 LYS A 962 19.087 12.084 -20.741 1.00 0.00 H +ATOM 2071 N GLY A 963 15.396 16.617 -13.487 1.00 0.00 N +ATOM 2072 CA GLY A 963 14.421 17.047 -12.485 1.00 0.00 C +ATOM 2073 C GLY A 963 14.276 18.554 -12.404 1.00 0.00 C +ATOM 2074 O GLY A 963 13.169 19.079 -12.326 1.00 0.00 O +ATOM 2075 H GLY A 963 16.393 16.301 -12.946 1.00 0.00 H +ATOM 2076 HA2 GLY A 963 14.723 16.204 -11.685 1.00 0.00 H +ATOM 2077 HA3 GLY A 963 13.297 16.791 -12.178 1.00 0.00 H +ATOM 2078 N MET A 964 15.400 19.260 -12.436 1.00 0.00 N +ATOM 2079 CA MET A 964 15.400 20.718 -12.324 1.00 0.00 C +ATOM 2080 C MET A 964 14.834 21.392 -13.570 1.00 0.00 C +ATOM 2081 O MET A 964 14.122 22.374 -13.472 1.00 0.00 O +ATOM 2082 CB MET A 964 16.814 21.242 -12.055 1.00 0.00 C +ATOM 2083 CG MET A 964 17.336 20.942 -10.649 1.00 0.00 C +ATOM 2084 SD MET A 964 16.325 21.650 -9.335 1.00 0.00 S +ATOM 2085 CE MET A 964 16.573 23.399 -9.682 1.00 0.00 C +ATOM 2086 H MET A 964 16.395 18.690 -12.176 1.00 0.00 H +ATOM 2087 HA MET A 964 14.734 20.964 -11.371 1.00 0.00 H +ATOM 2088 HB2 MET A 964 17.530 20.839 -12.909 1.00 0.00 H +ATOM 2089 HB3 MET A 964 16.590 22.400 -12.215 1.00 0.00 H +ATOM 2090 HG2 MET A 964 18.510 21.016 -10.850 1.00 0.00 H +ATOM 2091 HG3 MET A 964 17.498 20.129 -9.799 1.00 0.00 H +ATOM 2092 HE1 MET A 964 15.555 23.657 -10.224 1.00 0.00 H +ATOM 2093 HE2 MET A 964 16.770 23.564 -8.523 1.00 0.00 H +ATOM 2094 HE3 MET A 964 17.654 23.377 -10.166 1.00 0.00 H +ATOM 2095 N GLU A 965 15.170 20.877 -14.741 1.00 0.00 N +ATOM 2096 CA GLU A 965 14.604 21.395 -15.988 1.00 0.00 C +ATOM 2097 C GLU A 965 13.076 21.286 -15.966 1.00 0.00 C +ATOM 2098 O GLU A 965 12.353 22.224 -16.325 1.00 0.00 O +ATOM 2099 CB GLU A 965 15.172 20.615 -17.172 1.00 0.00 C +ATOM 2100 CG GLU A 965 14.969 21.280 -18.510 1.00 0.00 C +ATOM 2101 CD GLU A 965 13.707 20.878 -19.244 1.00 0.00 C +ATOM 2102 OE1 GLU A 965 13.050 19.854 -18.909 1.00 0.00 O +ATOM 2103 OE2 GLU A 965 13.377 21.618 -20.194 1.00 0.00 O1- +ATOM 2104 H GLU A 965 16.243 20.417 -14.635 1.00 0.00 H +ATOM 2105 HA GLU A 965 14.708 22.581 -16.027 1.00 0.00 H +ATOM 2106 HB2 GLU A 965 14.701 19.546 -17.414 1.00 0.00 H +ATOM 2107 HB3 GLU A 965 16.280 20.233 -16.989 1.00 0.00 H +ATOM 2108 HG2 GLU A 965 14.411 22.332 -18.327 1.00 0.00 H +ATOM 2109 HG3 GLU A 965 16.092 21.690 -18.491 1.00 0.00 H +ATOM 2110 N TYR A 966 12.587 20.144 -15.512 1.00 0.00 N +ATOM 2111 CA TYR A 966 11.140 19.921 -15.421 1.00 0.00 C +ATOM 2112 C TYR A 966 10.501 20.913 -14.440 1.00 0.00 C +ATOM 2113 O TYR A 966 9.511 21.563 -14.766 1.00 0.00 O +ATOM 2114 CB TYR A 966 10.858 18.469 -15.032 1.00 0.00 C +ATOM 2115 CG TYR A 966 9.417 18.175 -14.678 1.00 0.00 C +ATOM 2116 CD1 TYR A 966 8.449 18.035 -15.668 1.00 0.00 C +ATOM 2117 CD2 TYR A 966 9.028 18.010 -13.351 1.00 0.00 C +ATOM 2118 CE1 TYR A 966 7.124 17.755 -15.343 1.00 0.00 C +ATOM 2119 CE2 TYR A 966 7.698 17.721 -13.016 1.00 0.00 C +ATOM 2120 CZ TYR A 966 6.760 17.598 -14.014 1.00 0.00 C +ATOM 2121 OH TYR A 966 5.447 17.328 -13.689 1.00 0.00 O +ATOM 2122 H TYR A 966 13.263 19.327 -15.000 1.00 0.00 H +ATOM 2123 HA TYR A 966 10.691 19.927 -16.520 1.00 0.00 H +ATOM 2124 HB2 TYR A 966 11.023 17.786 -15.989 1.00 0.00 H +ATOM 2125 HB3 TYR A 966 11.555 17.924 -14.231 1.00 0.00 H +ATOM 2126 HD1 TYR A 966 8.501 18.136 -16.849 1.00 0.00 H +ATOM 2127 HD2 TYR A 966 9.735 18.568 -12.588 1.00 0.00 H +ATOM 2128 HE1 TYR A 966 6.378 17.596 -16.254 1.00 0.00 H +ATOM 2129 HE2 TYR A 966 7.633 17.493 -11.865 1.00 0.00 H +ATOM 2130 HH TYR A 966 4.882 18.111 -13.024 1.00 0.00 H +ATOM 2131 N LEU A 967 11.109 21.068 -13.265 1.00 0.00 N +ATOM 2132 CA LEU A 967 10.655 22.035 -12.270 1.00 0.00 C +ATOM 2133 C LEU A 967 10.546 23.437 -12.866 1.00 0.00 C +ATOM 2134 O LEU A 967 9.583 24.166 -12.595 1.00 0.00 O +ATOM 2135 CB LEU A 967 11.647 22.076 -11.098 1.00 0.00 C +ATOM 2136 CG LEU A 967 11.170 22.783 -9.846 1.00 0.00 C +ATOM 2137 CD1 LEU A 967 10.171 21.881 -9.146 1.00 0.00 C +ATOM 2138 CD2 LEU A 967 12.341 23.142 -8.918 1.00 0.00 C +ATOM 2139 H LEU A 967 11.806 20.161 -13.022 1.00 0.00 H +ATOM 2140 HA LEU A 967 9.514 21.745 -12.118 1.00 0.00 H +ATOM 2141 HB2 LEU A 967 12.554 22.641 -11.631 1.00 0.00 H +ATOM 2142 HB3 LEU A 967 11.931 20.926 -11.032 1.00 0.00 H +ATOM 2143 HG LEU A 967 10.918 23.745 -10.485 1.00 0.00 H +ATOM 2144 HD11 LEU A 967 10.737 20.891 -8.792 1.00 0.00 H +ATOM 2145 HD12 LEU A 967 9.746 22.397 -8.156 1.00 0.00 H +ATOM 2146 HD13 LEU A 967 9.678 21.352 -10.079 1.00 0.00 H +ATOM 2147 HD21 LEU A 967 12.587 24.312 -8.997 1.00 0.00 H +ATOM 2148 HD22 LEU A 967 12.152 23.045 -7.740 1.00 0.00 H +ATOM 2149 HD23 LEU A 967 13.425 22.686 -9.125 1.00 0.00 H +ATOM 2150 N GLY A 968 11.543 23.807 -13.672 1.00 0.00 N +ATOM 2151 CA GLY A 968 11.558 25.093 -14.368 1.00 0.00 C +ATOM 2152 C GLY A 968 10.400 25.296 -15.337 1.00 0.00 C +ATOM 2153 O GLY A 968 9.945 26.423 -15.522 1.00 0.00 O +ATOM 2154 H GLY A 968 12.690 23.588 -13.504 1.00 0.00 H +ATOM 2155 HA2 GLY A 968 12.728 25.300 -14.170 1.00 0.00 H +ATOM 2156 HA3 GLY A 968 11.638 26.294 -14.469 1.00 0.00 H +ATOM 2157 N THR A 969 9.900 24.217 -15.940 1.00 0.00 N +ATOM 2158 CA THR A 969 8.751 24.327 -16.855 1.00 0.00 C +ATOM 2159 C THR A 969 7.457 24.710 -16.109 1.00 0.00 C +ATOM 2160 O THR A 969 6.517 25.215 -16.723 1.00 0.00 O +ATOM 2161 CB THR A 969 8.497 23.034 -17.682 1.00 0.00 C +ATOM 2162 CG2 THR A 969 9.759 22.602 -18.471 1.00 0.00 C +ATOM 2163 OG1 THR A 969 8.039 21.975 -16.827 1.00 0.00 O +ATOM 2164 H THR A 969 10.621 23.289 -15.955 1.00 0.00 H +ATOM 2165 HA THR A 969 8.831 25.180 -17.685 1.00 0.00 H +ATOM 2166 HB THR A 969 7.619 23.118 -18.487 1.00 0.00 H +ATOM 2167 HG1 THR A 969 7.612 22.311 -15.777 1.00 0.00 H +ATOM 2168 HG21 THR A 969 10.682 23.372 -18.492 1.00 0.00 H +ATOM 2169 HG22 THR A 969 9.969 21.431 -18.545 1.00 0.00 H +ATOM 2170 HG23 THR A 969 9.450 22.723 -19.625 1.00 0.00 H +ATOM 2171 N LYS A 970 7.419 24.493 -14.793 1.00 0.00 N +ATOM 2172 CA LYS A 970 6.282 24.902 -13.971 1.00 0.00 C +ATOM 2173 C LYS A 970 6.493 26.274 -13.331 1.00 0.00 C +ATOM 2174 O LYS A 970 5.644 26.761 -12.573 1.00 0.00 O +ATOM 2175 CB LYS A 970 6.004 23.839 -12.910 1.00 0.00 C +ATOM 2176 CG LYS A 970 5.636 22.490 -13.513 1.00 0.00 C +ATOM 2177 CD LYS A 970 4.545 21.783 -12.719 1.00 0.00 C +ATOM 2178 CE LYS A 970 4.081 20.510 -13.416 1.00 0.00 C +ATOM 2179 NZ LYS A 970 3.642 20.706 -14.827 1.00 0.00 N1+ +ATOM 2180 H LYS A 970 8.279 24.057 -14.116 1.00 0.00 H +ATOM 2181 HA LYS A 970 5.252 25.063 -14.552 1.00 0.00 H +ATOM 2182 HB2 LYS A 970 6.274 23.069 -12.029 1.00 0.00 H +ATOM 2183 HB3 LYS A 970 6.188 24.605 -12.008 1.00 0.00 H +ATOM 2184 HG2 LYS A 970 5.823 22.716 -14.663 1.00 0.00 H +ATOM 2185 HG3 LYS A 970 6.209 21.444 -13.676 1.00 0.00 H +ATOM 2186 HD2 LYS A 970 4.455 21.453 -11.575 1.00 0.00 H +ATOM 2187 HD3 LYS A 970 3.533 22.385 -12.825 1.00 0.00 H +ATOM 2188 HE2 LYS A 970 2.993 20.094 -13.189 1.00 0.00 H +ATOM 2189 HE3 LYS A 970 4.887 19.679 -13.650 1.00 0.00 H +ATOM 2190 HZ1 LYS A 970 2.489 20.407 -15.012 1.00 0.00 H +ATOM 2191 HZ2 LYS A 970 3.498 21.803 -15.306 1.00 0.00 H +ATOM 2192 HZ3 LYS A 970 4.087 20.037 -15.722 1.00 0.00 H +ATOM 2193 N ARG A 971 7.628 26.897 -13.640 1.00 0.00 N +ATOM 2194 CA ARG A 971 7.998 28.196 -13.084 1.00 0.00 C +ATOM 2195 C ARG A 971 8.167 28.138 -11.563 1.00 0.00 C +ATOM 2196 O ARG A 971 7.825 29.069 -10.846 1.00 0.00 O +ATOM 2197 CB ARG A 971 7.006 29.281 -13.537 1.00 0.00 C +ATOM 2198 CG ARG A 971 7.060 29.517 -15.052 1.00 0.00 C +ATOM 2199 CD ARG A 971 6.076 30.591 -15.537 1.00 0.00 C +ATOM 2200 NE ARG A 971 6.306 31.903 -14.930 1.00 0.00 N +ATOM 2201 CZ ARG A 971 7.249 32.770 -15.294 1.00 0.00 C +ATOM 2202 NH1 ARG A 971 8.109 32.486 -16.268 1.00 0.00 N1+ +ATOM 2203 NH2 ARG A 971 7.348 33.929 -14.657 1.00 0.00 N +ATOM 2204 H ARG A 971 8.280 26.767 -14.614 1.00 0.00 H +ATOM 2205 HA ARG A 971 9.152 28.414 -13.290 1.00 0.00 H +ATOM 2206 HB2 ARG A 971 7.076 30.225 -12.820 1.00 0.00 H +ATOM 2207 HB3 ARG A 971 5.856 29.037 -13.337 1.00 0.00 H +ATOM 2208 HG2 ARG A 971 8.224 29.502 -15.304 1.00 0.00 H +ATOM 2209 HG3 ARG A 971 6.855 28.903 -16.063 1.00 0.00 H +ATOM 2210 HD2 ARG A 971 4.950 30.172 -15.521 1.00 0.00 H +ATOM 2211 HD3 ARG A 971 5.911 30.907 -16.688 1.00 0.00 H +ATOM 2212 HE ARG A 971 5.303 32.123 -14.337 1.00 0.00 H +ATOM 2213 HH11 ARG A 971 8.676 31.536 -16.716 1.00 0.00 H +ATOM 2214 HH12 ARG A 971 8.200 33.195 -17.220 1.00 0.00 H +ATOM 2215 HH21 ARG A 971 7.118 33.953 -13.503 1.00 0.00 H +ATOM 2216 HH22 ARG A 971 7.179 34.774 -15.469 1.00 0.00 H +ATOM 2217 N TYR A 972 8.710 27.019 -11.088 1.00 0.00 N +ATOM 2218 CA TYR A 972 9.095 26.865 -9.695 1.00 0.00 C +ATOM 2219 C TYR A 972 10.605 27.075 -9.549 1.00 0.00 C +ATOM 2220 O TYR A 972 11.371 26.616 -10.387 1.00 0.00 O +ATOM 2221 CB TYR A 972 8.774 25.464 -9.188 1.00 0.00 C +ATOM 2222 CG TYR A 972 7.317 25.048 -9.197 1.00 0.00 C +ATOM 2223 CD1 TYR A 972 6.286 25.980 -9.207 1.00 0.00 C +ATOM 2224 CD2 TYR A 972 6.977 23.694 -9.156 1.00 0.00 C +ATOM 2225 CE1 TYR A 972 4.953 25.568 -9.199 1.00 0.00 C +ATOM 2226 CE2 TYR A 972 5.653 23.284 -9.141 1.00 0.00 C +ATOM 2227 CZ TYR A 972 4.650 24.225 -9.171 1.00 0.00 C +ATOM 2228 OH TYR A 972 3.331 23.816 -9.152 1.00 0.00 O +ATOM 2229 H TYR A 972 9.373 26.374 -11.826 1.00 0.00 H +ATOM 2230 HA TYR A 972 8.604 27.782 -9.132 1.00 0.00 H +ATOM 2231 HB2 TYR A 972 9.191 24.455 -9.640 1.00 0.00 H +ATOM 2232 HB3 TYR A 972 9.021 25.448 -8.031 1.00 0.00 H +ATOM 2233 HD1 TYR A 972 6.340 27.157 -9.201 1.00 0.00 H +ATOM 2234 HD2 TYR A 972 7.497 22.711 -8.773 1.00 0.00 H +ATOM 2235 HE1 TYR A 972 3.994 26.242 -9.373 1.00 0.00 H +ATOM 2236 HE2 TYR A 972 5.264 22.205 -8.865 1.00 0.00 H +ATOM 2237 HH TYR A 972 2.638 24.624 -8.629 1.00 0.00 H +ATOM 2238 N ILE A 973 11.004 27.737 -8.472 1.00 0.00 N +ATOM 2239 CA ILE A 973 12.412 27.985 -8.142 1.00 0.00 C +ATOM 2240 C ILE A 973 12.701 27.218 -6.845 1.00 0.00 C +ATOM 2241 O ILE A 973 12.079 27.485 -5.809 1.00 0.00 O +ATOM 2242 CB ILE A 973 12.680 29.493 -7.931 1.00 0.00 C +ATOM 2243 CG1 ILE A 973 12.120 30.345 -9.095 1.00 0.00 C +ATOM 2244 CG2 ILE A 973 14.196 29.755 -7.716 1.00 0.00 C +ATOM 2245 CD1 ILE A 973 12.571 29.919 -10.475 1.00 0.00 C +ATOM 2246 H ILE A 973 10.482 28.212 -7.532 1.00 0.00 H +ATOM 2247 HA ILE A 973 12.987 27.467 -9.043 1.00 0.00 H +ATOM 2248 HB ILE A 973 12.246 29.881 -6.896 1.00 0.00 H +ATOM 2249 HG12 ILE A 973 10.980 30.525 -8.795 1.00 0.00 H +ATOM 2250 HG13 ILE A 973 12.337 31.518 -8.987 1.00 0.00 H +ATOM 2251 HG21 ILE A 973 14.948 29.230 -8.492 1.00 0.00 H +ATOM 2252 HG22 ILE A 973 14.781 29.541 -6.699 1.00 0.00 H +ATOM 2253 HG23 ILE A 973 14.388 30.910 -7.967 1.00 0.00 H +ATOM 2254 HD11 ILE A 973 12.478 28.790 -10.873 1.00 0.00 H +ATOM 2255 HD12 ILE A 973 13.742 30.102 -10.619 1.00 0.00 H +ATOM 2256 HD13 ILE A 973 11.966 30.219 -11.464 1.00 0.00 H +ATOM 2257 N HIS A 974 13.610 26.247 -6.916 1.00 0.00 N +ATOM 2258 CA HIS A 974 13.866 25.345 -5.807 1.00 0.00 C +ATOM 2259 C HIS A 974 14.530 26.014 -4.603 1.00 0.00 C +ATOM 2260 O HIS A 974 14.112 25.783 -3.452 1.00 0.00 O +ATOM 2261 CB HIS A 974 14.689 24.137 -6.284 1.00 0.00 C +ATOM 2262 CG HIS A 974 14.772 23.043 -5.272 1.00 0.00 C +ATOM 2263 CD2 HIS A 974 14.068 21.894 -5.142 1.00 0.00 C +ATOM 2264 ND1 HIS A 974 15.626 23.094 -4.190 1.00 0.00 N +ATOM 2265 CE1 HIS A 974 15.447 22.020 -3.441 1.00 0.00 C +ATOM 2266 NE2 HIS A 974 14.521 21.267 -4.007 1.00 0.00 N +ATOM 2267 H HIS A 974 14.338 26.467 -7.802 1.00 0.00 H +ATOM 2268 HA HIS A 974 12.822 24.842 -5.587 1.00 0.00 H +ATOM 2269 HB2 HIS A 974 14.803 23.302 -7.130 1.00 0.00 H +ATOM 2270 HB3 HIS A 974 15.756 24.579 -6.578 1.00 0.00 H +ATOM 2271 HD1 HIS A 974 16.642 23.611 -4.486 1.00 0.00 H +ATOM 2272 HD2 HIS A 974 13.543 21.439 -6.096 1.00 0.00 H +ATOM 2273 HE1 HIS A 974 15.702 21.655 -2.347 1.00 0.00 H +ATOM 2274 N ARG A 975 15.560 26.828 -4.871 1.00 0.00 N +ATOM 2275 CA ARG A 975 16.284 27.618 -3.856 1.00 0.00 C +ATOM 2276 C ARG A 975 17.240 26.851 -2.938 1.00 0.00 C +ATOM 2277 O ARG A 975 18.188 27.444 -2.428 1.00 0.00 O +ATOM 2278 CB ARG A 975 15.325 28.444 -2.996 1.00 0.00 C +ATOM 2279 CG ARG A 975 14.494 29.409 -3.804 1.00 0.00 C +ATOM 2280 CD ARG A 975 13.631 30.317 -2.932 1.00 0.00 C +ATOM 2281 NE ARG A 975 14.405 30.977 -1.890 1.00 0.00 N +ATOM 2282 CZ ARG A 975 14.133 30.967 -0.583 1.00 0.00 C +ATOM 2283 NH1 ARG A 975 13.079 30.331 -0.082 1.00 0.00 N1+ +ATOM 2284 NH2 ARG A 975 14.931 31.623 0.239 1.00 0.00 N +ATOM 2285 H ARG A 975 16.346 26.947 -5.739 1.00 0.00 H +ATOM 2286 HA ARG A 975 17.195 28.200 -4.363 1.00 0.00 H +ATOM 2287 HB2 ARG A 975 14.939 27.692 -2.161 1.00 0.00 H +ATOM 2288 HB3 ARG A 975 16.158 28.994 -2.339 1.00 0.00 H +ATOM 2289 HG2 ARG A 975 15.252 30.080 -4.434 1.00 0.00 H +ATOM 2290 HG3 ARG A 975 13.667 29.141 -4.612 1.00 0.00 H +ATOM 2291 HD2 ARG A 975 13.175 31.235 -3.539 1.00 0.00 H +ATOM 2292 HD3 ARG A 975 12.902 29.523 -2.453 1.00 0.00 H +ATOM 2293 HE ARG A 975 15.358 31.625 -2.143 1.00 0.00 H +ATOM 2294 HH11 ARG A 975 13.374 30.139 1.066 1.00 0.00 H +ATOM 2295 HH12 ARG A 975 11.980 30.039 0.284 1.00 0.00 H +ATOM 2296 HH21 ARG A 975 15.575 30.989 1.008 1.00 0.00 H +ATOM 2297 HH22 ARG A 975 15.061 32.742 0.624 1.00 0.00 H +ATOM 2298 N ASP A 976 17.030 25.547 -2.773 1.00 0.00 N +ATOM 2299 CA ASP A 976 17.761 24.747 -1.780 1.00 0.00 C +ATOM 2300 C ASP A 976 18.411 23.500 -2.400 1.00 0.00 C +ATOM 2301 O ASP A 976 18.455 22.438 -1.775 1.00 0.00 O +ATOM 2302 CB ASP A 976 16.757 24.335 -0.687 1.00 0.00 C +ATOM 2303 CG ASP A 976 17.408 23.915 0.622 1.00 0.00 C +ATOM 2304 OD1 ASP A 976 18.600 24.225 0.864 1.00 0.00 O +ATOM 2305 OD2 ASP A 976 16.690 23.271 1.430 1.00 0.00 O1- +ATOM 2306 H ASP A 976 15.932 25.219 -3.030 1.00 0.00 H +ATOM 2307 HA ASP A 976 18.731 25.275 -1.339 1.00 0.00 H +ATOM 2308 HB2 ASP A 976 15.825 24.747 -1.308 1.00 0.00 H +ATOM 2309 HB3 ASP A 976 15.821 23.896 -0.071 1.00 0.00 H +ATOM 2310 N LEU A 977 18.909 23.598 -3.630 1.00 0.00 N +ATOM 2311 CA LEU A 977 19.471 22.419 -4.285 1.00 0.00 C +ATOM 2312 C LEU A 977 20.808 22.071 -3.606 1.00 0.00 C +ATOM 2313 O LEU A 977 21.714 22.885 -3.589 1.00 0.00 O +ATOM 2314 CB LEU A 977 19.700 22.671 -5.780 1.00 0.00 C +ATOM 2315 CG LEU A 977 19.347 21.590 -6.805 1.00 0.00 C +ATOM 2316 CD1 LEU A 977 20.213 21.754 -8.049 1.00 0.00 C +ATOM 2317 CD2 LEU A 977 19.431 20.167 -6.278 1.00 0.00 C +ATOM 2318 H LEU A 977 19.230 24.687 -3.975 1.00 0.00 H +ATOM 2319 HA LEU A 977 18.542 21.687 -4.252 1.00 0.00 H +ATOM 2320 HB2 LEU A 977 20.557 23.435 -5.462 1.00 0.00 H +ATOM 2321 HB3 LEU A 977 19.197 23.480 -6.506 1.00 0.00 H +ATOM 2322 HG LEU A 977 18.183 21.730 -7.022 1.00 0.00 H +ATOM 2323 HD11 LEU A 977 19.761 21.201 -9.002 1.00 0.00 H +ATOM 2324 HD12 LEU A 977 21.177 21.073 -7.871 1.00 0.00 H +ATOM 2325 HD13 LEU A 977 20.390 22.804 -8.589 1.00 0.00 H +ATOM 2326 HD21 LEU A 977 18.442 19.895 -5.664 1.00 0.00 H +ATOM 2327 HD22 LEU A 977 20.473 20.108 -5.710 1.00 0.00 H +ATOM 2328 HD23 LEU A 977 19.189 19.405 -7.159 1.00 0.00 H +ATOM 2329 N ALA A 978 20.915 20.873 -3.039 1.00 0.00 N +ATOM 2330 CA ALA A 978 22.123 20.437 -2.307 1.00 0.00 C +ATOM 2331 C ALA A 978 22.031 18.928 -2.212 1.00 0.00 C +ATOM 2332 O ALA A 978 20.922 18.397 -2.272 1.00 0.00 O +ATOM 2333 CB ALA A 978 22.173 21.044 -0.885 1.00 0.00 C +ATOM 2334 H ALA A 978 19.915 20.306 -2.749 1.00 0.00 H +ATOM 2335 HA ALA A 978 22.991 20.914 -2.949 1.00 0.00 H +ATOM 2336 HB1 ALA A 978 21.707 22.149 -0.848 1.00 0.00 H +ATOM 2337 HB2 ALA A 978 23.271 21.185 -0.400 1.00 0.00 H +ATOM 2338 HB3 ALA A 978 21.687 20.598 0.110 1.00 0.00 H +ATOM 2339 N THR A 979 23.154 18.223 -2.063 1.00 0.00 N +ATOM 2340 CA THR A 979 23.087 16.746 -2.029 1.00 0.00 C +ATOM 2341 C THR A 979 22.289 16.202 -0.830 1.00 0.00 C +ATOM 2342 O THR A 979 21.772 15.076 -0.877 1.00 0.00 O +ATOM 2343 CB THR A 979 24.492 16.070 -2.069 1.00 0.00 C +ATOM 2344 CG2 THR A 979 25.268 16.480 -3.328 1.00 0.00 C +ATOM 2345 OG1 THR A 979 25.241 16.418 -0.906 1.00 0.00 O +ATOM 2346 H THR A 979 23.985 18.762 -1.416 1.00 0.00 H +ATOM 2347 HA THR A 979 22.616 16.256 -2.996 1.00 0.00 H +ATOM 2348 HB THR A 979 24.357 14.897 -2.141 1.00 0.00 H +ATOM 2349 HG1 THR A 979 26.376 16.159 -1.055 1.00 0.00 H +ATOM 2350 HG21 THR A 979 24.523 16.586 -4.243 1.00 0.00 H +ATOM 2351 HG22 THR A 979 25.913 15.512 -3.577 1.00 0.00 H +ATOM 2352 HG23 THR A 979 25.722 17.561 -3.137 1.00 0.00 H +ATOM 2353 N ARG A 980 22.180 16.984 0.246 1.00 0.00 N +ATOM 2354 CA ARG A 980 21.403 16.544 1.408 1.00 0.00 C +ATOM 2355 C ARG A 980 19.894 16.481 1.120 1.00 0.00 C +ATOM 2356 O ARG A 980 19.163 15.831 1.859 1.00 0.00 O +ATOM 2357 CB ARG A 980 21.670 17.416 2.632 1.00 0.00 C +ATOM 2358 CG ARG A 980 21.211 18.850 2.544 1.00 0.00 C +ATOM 2359 CD ARG A 980 21.279 19.505 3.936 1.00 0.00 C +ATOM 2360 NE ARG A 980 22.654 19.529 4.443 1.00 0.00 N +ATOM 2361 CZ ARG A 980 23.161 18.756 5.412 1.00 0.00 C +ATOM 2362 NH1 ARG A 980 22.428 17.853 6.057 1.00 0.00 N1+ +ATOM 2363 NH2 ARG A 980 24.440 18.904 5.748 1.00 0.00 N +ATOM 2364 H ARG A 980 23.034 17.778 0.459 1.00 0.00 H +ATOM 2365 HA ARG A 980 21.587 15.449 1.828 1.00 0.00 H +ATOM 2366 HB2 ARG A 980 21.028 16.887 3.489 1.00 0.00 H +ATOM 2367 HB3 ARG A 980 22.822 17.337 2.920 1.00 0.00 H +ATOM 2368 HG2 ARG A 980 22.045 19.584 2.102 1.00 0.00 H +ATOM 2369 HG3 ARG A 980 20.242 19.227 1.965 1.00 0.00 H +ATOM 2370 HD2 ARG A 980 20.092 19.334 4.071 1.00 0.00 H +ATOM 2371 HD3 ARG A 980 21.038 20.325 4.786 1.00 0.00 H +ATOM 2372 HE ARG A 980 23.129 20.567 4.110 1.00 0.00 H +ATOM 2373 HH11 ARG A 980 22.720 17.651 7.201 1.00 0.00 H +ATOM 2374 HH12 ARG A 980 21.380 17.289 6.092 1.00 0.00 H +ATOM 2375 HH21 ARG A 980 25.037 19.933 5.659 1.00 0.00 H +ATOM 2376 HH22 ARG A 980 25.046 18.350 6.611 1.00 0.00 H +ATOM 2377 N ASN A 981 19.455 17.137 0.042 1.00 0.00 N +ATOM 2378 CA ASN A 981 18.036 17.173 -0.347 1.00 0.00 C +ATOM 2379 C ASN A 981 17.738 16.319 -1.577 1.00 0.00 C +ATOM 2380 O ASN A 981 16.662 16.418 -2.158 1.00 0.00 O +ATOM 2381 CB ASN A 981 17.616 18.626 -0.634 1.00 0.00 C +ATOM 2382 CG ASN A 981 17.712 19.523 0.582 1.00 0.00 C +ATOM 2383 ND2 ASN A 981 18.053 20.787 0.352 1.00 0.00 N +ATOM 2384 OD1 ASN A 981 17.453 19.101 1.711 1.00 0.00 O +ATOM 2385 H ASN A 981 19.962 18.171 -0.218 1.00 0.00 H +ATOM 2386 HA ASN A 981 17.290 16.713 0.451 1.00 0.00 H +ATOM 2387 HB2 ASN A 981 16.515 18.839 -1.013 1.00 0.00 H +ATOM 2388 HB3 ASN A 981 18.120 18.800 -1.705 1.00 0.00 H +ATOM 2389 HD21 ASN A 981 19.083 21.148 0.819 1.00 0.00 H +ATOM 2390 HD22 ASN A 981 17.059 21.372 0.110 1.00 0.00 H +ATOM 2391 N ILE A 982 18.697 15.491 -1.985 1.00 0.00 N +ATOM 2392 CA ILE A 982 18.544 14.622 -3.139 1.00 0.00 C +ATOM 2393 C ILE A 982 18.577 13.214 -2.577 1.00 0.00 C +ATOM 2394 O ILE A 982 19.338 12.947 -1.643 1.00 0.00 O +ATOM 2395 CB ILE A 982 19.679 14.836 -4.150 1.00 0.00 C +ATOM 2396 CG1 ILE A 982 19.605 16.269 -4.706 1.00 0.00 C +ATOM 2397 CG2 ILE A 982 19.587 13.837 -5.289 1.00 0.00 C +ATOM 2398 CD1 ILE A 982 20.829 16.697 -5.468 1.00 0.00 C +ATOM 2399 H ILE A 982 19.602 15.143 -1.318 1.00 0.00 H +ATOM 2400 HA ILE A 982 17.579 14.996 -3.717 1.00 0.00 H +ATOM 2401 HB ILE A 982 20.670 14.722 -3.510 1.00 0.00 H +ATOM 2402 HG12 ILE A 982 18.628 16.608 -5.293 1.00 0.00 H +ATOM 2403 HG13 ILE A 982 19.525 17.050 -3.805 1.00 0.00 H +ATOM 2404 HG21 ILE A 982 19.375 12.767 -4.819 1.00 0.00 H +ATOM 2405 HG22 ILE A 982 18.768 14.259 -6.048 1.00 0.00 H +ATOM 2406 HG23 ILE A 982 20.470 13.594 -6.058 1.00 0.00 H +ATOM 2407 HD11 ILE A 982 21.378 17.525 -4.805 1.00 0.00 H +ATOM 2408 HD12 ILE A 982 20.578 17.314 -6.456 1.00 0.00 H +ATOM 2409 HD13 ILE A 982 21.627 15.871 -5.781 1.00 0.00 H +ATOM 2410 N LEU A 983 17.725 12.349 -3.115 1.00 0.00 N +ATOM 2411 CA LEU A 983 17.524 11.001 -2.589 1.00 0.00 C +ATOM 2412 C LEU A 983 17.964 9.937 -3.582 1.00 0.00 C +ATOM 2413 O LEU A 983 17.895 10.137 -4.798 1.00 0.00 O +ATOM 2414 CB LEU A 983 16.039 10.784 -2.247 1.00 0.00 C +ATOM 2415 CG LEU A 983 15.466 11.643 -1.129 1.00 0.00 C +ATOM 2416 CD1 LEU A 983 13.915 11.619 -1.118 1.00 0.00 C +ATOM 2417 CD2 LEU A 983 16.041 11.218 0.217 1.00 0.00 C +ATOM 2418 H LEU A 983 16.700 12.877 -3.359 1.00 0.00 H +ATOM 2419 HA LEU A 983 18.202 10.910 -1.624 1.00 0.00 H +ATOM 2420 HB2 LEU A 983 15.523 10.877 -3.319 1.00 0.00 H +ATOM 2421 HB3 LEU A 983 16.033 9.627 -1.971 1.00 0.00 H +ATOM 2422 HG LEU A 983 15.667 12.806 -1.247 1.00 0.00 H +ATOM 2423 HD11 LEU A 983 13.279 12.596 -1.369 1.00 0.00 H +ATOM 2424 HD12 LEU A 983 13.551 11.640 0.029 1.00 0.00 H +ATOM 2425 HD13 LEU A 983 13.357 10.615 -1.421 1.00 0.00 H +ATOM 2426 HD21 LEU A 983 16.264 10.071 0.469 1.00 0.00 H +ATOM 2427 HD22 LEU A 983 16.970 11.942 0.468 1.00 0.00 H +ATOM 2428 HD23 LEU A 983 15.650 11.570 1.302 1.00 0.00 H +ATOM 2429 N VAL A 984 18.395 8.798 -3.046 1.00 0.00 N +ATOM 2430 CA VAL A 984 18.777 7.649 -3.844 1.00 0.00 C +ATOM 2431 C VAL A 984 17.703 6.564 -3.723 1.00 0.00 C +ATOM 2432 O VAL A 984 17.459 6.049 -2.641 1.00 0.00 O +ATOM 2433 CB VAL A 984 20.133 7.092 -3.402 1.00 0.00 C +ATOM 2434 CG1 VAL A 984 20.565 5.985 -4.339 1.00 0.00 C +ATOM 2435 CG2 VAL A 984 21.194 8.221 -3.356 1.00 0.00 C +ATOM 2436 H VAL A 984 18.633 8.686 -1.909 1.00 0.00 H +ATOM 2437 HA VAL A 984 18.979 8.003 -4.956 1.00 0.00 H +ATOM 2438 HB VAL A 984 20.014 6.557 -2.351 1.00 0.00 H +ATOM 2439 HG11 VAL A 984 21.665 5.565 -4.095 1.00 0.00 H +ATOM 2440 HG12 VAL A 984 20.086 4.896 -4.448 1.00 0.00 H +ATOM 2441 HG13 VAL A 984 20.623 6.327 -5.487 1.00 0.00 H +ATOM 2442 HG21 VAL A 984 21.077 9.237 -3.969 1.00 0.00 H +ATOM 2443 HG22 VAL A 984 21.190 8.596 -2.217 1.00 0.00 H +ATOM 2444 HG23 VAL A 984 22.256 7.810 -3.708 1.00 0.00 H +ATOM 2445 N GLU A 985 17.059 6.247 -4.838 1.00 0.00 N +ATOM 2446 CA GLU A 985 16.034 5.204 -4.856 1.00 0.00 C +ATOM 2447 C GLU A 985 16.692 3.846 -4.983 1.00 0.00 C +ATOM 2448 O GLU A 985 16.374 2.918 -4.245 1.00 0.00 O +ATOM 2449 CB GLU A 985 15.065 5.382 -6.015 1.00 0.00 C +ATOM 2450 CG GLU A 985 14.057 4.198 -6.100 1.00 0.00 C +ATOM 2451 CD GLU A 985 13.006 4.373 -7.166 1.00 0.00 C +ATOM 2452 OE1 GLU A 985 13.163 5.261 -8.024 1.00 0.00 O +ATOM 2453 OE2 GLU A 985 12.016 3.603 -7.149 1.00 0.00 O1- +ATOM 2454 H GLU A 985 17.094 7.004 -5.741 1.00 0.00 H +ATOM 2455 HA GLU A 985 15.394 5.092 -3.864 1.00 0.00 H +ATOM 2456 HB2 GLU A 985 14.602 6.458 -5.869 1.00 0.00 H +ATOM 2457 HB3 GLU A 985 15.277 5.490 -7.182 1.00 0.00 H +ATOM 2458 HG2 GLU A 985 13.300 3.862 -5.239 1.00 0.00 H +ATOM 2459 HG3 GLU A 985 14.386 3.156 -6.561 1.00 0.00 H +ATOM 2460 N ASN A 986 17.584 3.741 -5.954 1.00 0.00 N +ATOM 2461 CA ASN A 986 18.428 2.567 -6.114 1.00 0.00 C +ATOM 2462 C ASN A 986 19.743 3.019 -6.732 1.00 0.00 C +ATOM 2463 O ASN A 986 19.921 4.198 -7.025 1.00 0.00 O +ATOM 2464 CB ASN A 986 17.718 1.521 -6.989 1.00 0.00 C +ATOM 2465 CG ASN A 986 17.340 2.059 -8.355 1.00 0.00 C +ATOM 2466 ND2 ASN A 986 16.048 2.015 -8.682 1.00 0.00 N +ATOM 2467 OD1 ASN A 986 18.190 2.504 -9.104 1.00 0.00 O +ATOM 2468 H ASN A 986 17.665 4.584 -6.777 1.00 0.00 H +ATOM 2469 HA ASN A 986 18.761 2.236 -5.020 1.00 0.00 H +ATOM 2470 HB2 ASN A 986 17.865 0.474 -7.566 1.00 0.00 H +ATOM 2471 HB3 ASN A 986 17.102 0.881 -6.188 1.00 0.00 H +ATOM 2472 HD21 ASN A 986 15.317 1.080 -8.624 1.00 0.00 H +ATOM 2473 HD22 ASN A 986 15.549 2.864 -9.344 1.00 0.00 H +ATOM 2474 N GLU A 987 20.643 2.076 -6.980 1.00 0.00 N +ATOM 2475 CA GLU A 987 21.962 2.392 -7.543 1.00 0.00 C +ATOM 2476 C GLU A 987 21.927 3.158 -8.886 1.00 0.00 C +ATOM 2477 O GLU A 987 22.926 3.779 -9.268 1.00 0.00 O +ATOM 2478 CB GLU A 987 22.777 1.092 -7.697 1.00 0.00 C +ATOM 2479 CG GLU A 987 22.983 0.310 -6.393 1.00 0.00 C +ATOM 2480 CD GLU A 987 21.947 -0.808 -6.140 1.00 0.00 C +ATOM 2481 OE1 GLU A 987 20.813 -0.757 -6.675 1.00 0.00 O +ATOM 2482 OE2 GLU A 987 22.280 -1.747 -5.382 1.00 0.00 O1- +ATOM 2483 H GLU A 987 20.384 1.251 -6.175 1.00 0.00 H +ATOM 2484 HA GLU A 987 22.590 3.085 -6.808 1.00 0.00 H +ATOM 2485 HB2 GLU A 987 23.816 1.055 -8.289 1.00 0.00 H +ATOM 2486 HB3 GLU A 987 22.198 0.468 -8.529 1.00 0.00 H +ATOM 2487 HG2 GLU A 987 24.167 0.157 -6.290 1.00 0.00 H +ATOM 2488 HG3 GLU A 987 22.998 0.446 -5.203 1.00 0.00 H +ATOM 2489 N ASN A 988 20.793 3.134 -9.592 1.00 0.00 N +ATOM 2490 CA ASN A 988 20.694 3.783 -10.910 1.00 0.00 C +ATOM 2491 C ASN A 988 19.741 4.971 -11.015 1.00 0.00 C +ATOM 2492 O ASN A 988 19.530 5.484 -12.115 1.00 0.00 O +ATOM 2493 CB ASN A 988 20.297 2.755 -11.963 1.00 0.00 C +ATOM 2494 CG ASN A 988 21.405 1.784 -12.255 1.00 0.00 C +ATOM 2495 ND2 ASN A 988 21.143 0.503 -12.038 1.00 0.00 N +ATOM 2496 OD1 ASN A 988 22.488 2.181 -12.664 1.00 0.00 O +ATOM 2497 H ASN A 988 20.067 2.249 -9.313 1.00 0.00 H +ATOM 2498 HA ASN A 988 21.617 4.398 -11.328 1.00 0.00 H +ATOM 2499 HB2 ASN A 988 19.209 2.306 -11.743 1.00 0.00 H +ATOM 2500 HB3 ASN A 988 20.015 2.912 -13.121 1.00 0.00 H +ATOM 2501 HD21 ASN A 988 20.208 -0.129 -11.666 1.00 0.00 H +ATOM 2502 HD22 ASN A 988 22.019 -0.265 -12.287 1.00 0.00 H +ATOM 2503 N ARG A 989 19.148 5.394 -9.899 1.00 0.00 N +ATOM 2504 CA ARG A 989 18.210 6.524 -9.942 1.00 0.00 C +ATOM 2505 C ARG A 989 18.225 7.368 -8.674 1.00 0.00 C +ATOM 2506 O ARG A 989 18.087 6.853 -7.563 1.00 0.00 O +ATOM 2507 CB ARG A 989 16.774 6.053 -10.226 1.00 0.00 C +ATOM 2508 CG ARG A 989 15.823 7.221 -10.509 1.00 0.00 C +ATOM 2509 CD ARG A 989 14.604 6.846 -11.328 1.00 0.00 C +ATOM 2510 NE ARG A 989 13.546 6.268 -10.507 1.00 0.00 N +ATOM 2511 CZ ARG A 989 12.323 5.966 -10.954 1.00 0.00 C +ATOM 2512 NH1 ARG A 989 11.993 6.182 -12.226 1.00 0.00 N1+ +ATOM 2513 NH2 ARG A 989 11.426 5.432 -10.124 1.00 0.00 N +ATOM 2514 H ARG A 989 19.821 5.525 -8.934 1.00 0.00 H +ATOM 2515 HA ARG A 989 18.732 7.109 -10.830 1.00 0.00 H +ATOM 2516 HB2 ARG A 989 16.777 5.199 -11.049 1.00 0.00 H +ATOM 2517 HB3 ARG A 989 16.103 5.368 -9.505 1.00 0.00 H +ATOM 2518 HG2 ARG A 989 16.369 8.029 -11.189 1.00 0.00 H +ATOM 2519 HG3 ARG A 989 15.496 7.828 -9.534 1.00 0.00 H +ATOM 2520 HD2 ARG A 989 14.108 7.588 -12.125 1.00 0.00 H +ATOM 2521 HD3 ARG A 989 14.953 6.092 -12.184 1.00 0.00 H +ATOM 2522 HE ARG A 989 13.874 5.944 -9.430 1.00 0.00 H +ATOM 2523 HH11 ARG A 989 11.753 5.341 -13.029 1.00 0.00 H +ATOM 2524 HH12 ARG A 989 11.391 7.185 -12.397 1.00 0.00 H +ATOM 2525 HH21 ARG A 989 10.977 4.348 -10.286 1.00 0.00 H +ATOM 2526 HH22 ARG A 989 10.938 6.250 -9.441 1.00 0.00 H +ATOM 2527 N VAL A 990 18.364 8.678 -8.865 1.00 0.00 N +ATOM 2528 CA VAL A 990 18.192 9.648 -7.786 1.00 0.00 C +ATOM 2529 C VAL A 990 17.010 10.583 -8.096 1.00 0.00 C +ATOM 2530 O VAL A 990 16.598 10.737 -9.250 1.00 0.00 O +ATOM 2531 CB VAL A 990 19.464 10.491 -7.559 1.00 0.00 C +ATOM 2532 CG1 VAL A 990 20.651 9.594 -7.165 1.00 0.00 C +ATOM 2533 CG2 VAL A 990 19.790 11.301 -8.804 1.00 0.00 C +ATOM 2534 H VAL A 990 19.311 8.836 -9.551 1.00 0.00 H +ATOM 2535 HA VAL A 990 17.758 9.055 -6.857 1.00 0.00 H +ATOM 2536 HB VAL A 990 19.347 11.299 -6.698 1.00 0.00 H +ATOM 2537 HG11 VAL A 990 20.574 9.636 -5.977 1.00 0.00 H +ATOM 2538 HG12 VAL A 990 20.770 8.469 -7.541 1.00 0.00 H +ATOM 2539 HG13 VAL A 990 21.788 9.970 -7.255 1.00 0.00 H +ATOM 2540 HG21 VAL A 990 20.748 11.997 -8.604 1.00 0.00 H +ATOM 2541 HG22 VAL A 990 18.927 12.127 -8.901 1.00 0.00 H +ATOM 2542 HG23 VAL A 990 19.815 10.946 -9.936 1.00 0.00 H +ATOM 2543 N LYS A 991 16.485 11.206 -7.047 1.00 0.00 N +ATOM 2544 CA LYS A 991 15.367 12.142 -7.155 1.00 0.00 C +ATOM 2545 C LYS A 991 15.559 13.322 -6.230 1.00 0.00 C +ATOM 2546 O LYS A 991 16.063 13.175 -5.106 1.00 0.00 O +ATOM 2547 CB LYS A 991 14.044 11.462 -6.778 1.00 0.00 C +ATOM 2548 CG LYS A 991 13.786 10.089 -7.422 1.00 0.00 C +ATOM 2549 CD LYS A 991 12.321 9.670 -7.277 1.00 0.00 C +ATOM 2550 CE LYS A 991 12.027 8.291 -7.834 1.00 0.00 C +ATOM 2551 NZ LYS A 991 10.552 7.978 -7.810 1.00 0.00 N1+ +ATOM 2552 H LYS A 991 17.057 11.486 -6.055 1.00 0.00 H +ATOM 2553 HA LYS A 991 15.733 12.615 -8.182 1.00 0.00 H +ATOM 2554 HB2 LYS A 991 14.138 11.103 -5.647 1.00 0.00 H +ATOM 2555 HB3 LYS A 991 13.334 12.406 -6.869 1.00 0.00 H +ATOM 2556 HG2 LYS A 991 13.894 10.063 -8.595 1.00 0.00 H +ATOM 2557 HG3 LYS A 991 14.473 9.299 -6.863 1.00 0.00 H +ATOM 2558 HD2 LYS A 991 11.794 10.662 -7.648 1.00 0.00 H +ATOM 2559 HD3 LYS A 991 11.530 9.580 -6.380 1.00 0.00 H +ATOM 2560 HE2 LYS A 991 12.497 8.131 -8.896 1.00 0.00 H +ATOM 2561 HE3 LYS A 991 12.439 7.320 -7.270 1.00 0.00 H +ATOM 2562 HZ1 LYS A 991 10.465 7.414 -6.760 1.00 0.00 H +ATOM 2563 HZ2 LYS A 991 9.828 7.053 -8.101 1.00 0.00 H +ATOM 2564 HZ3 LYS A 991 10.112 8.712 -8.646 1.00 0.00 H +ATOM 2565 N ILE A 992 15.096 14.483 -6.677 1.00 0.00 N +ATOM 2566 CA ILE A 992 15.021 15.657 -5.823 1.00 0.00 C +ATOM 2567 C ILE A 992 13.947 15.357 -4.774 1.00 0.00 C +ATOM 2568 O ILE A 992 12.838 14.949 -5.116 1.00 0.00 O +ATOM 2569 CB ILE A 992 14.704 16.906 -6.635 1.00 0.00 C +ATOM 2570 CG1 ILE A 992 15.720 17.063 -7.783 1.00 0.00 C +ATOM 2571 CG2 ILE A 992 14.687 18.161 -5.747 1.00 0.00 C +ATOM 2572 CD1 ILE A 992 15.289 18.085 -8.803 1.00 0.00 C +ATOM 2573 H ILE A 992 14.658 14.688 -7.747 1.00 0.00 H +ATOM 2574 HA ILE A 992 16.137 15.823 -5.456 1.00 0.00 H +ATOM 2575 HB ILE A 992 13.623 16.768 -7.103 1.00 0.00 H +ATOM 2576 HG12 ILE A 992 16.777 17.316 -7.278 1.00 0.00 H +ATOM 2577 HG13 ILE A 992 16.253 16.200 -8.418 1.00 0.00 H +ATOM 2578 HG21 ILE A 992 14.416 18.095 -4.584 1.00 0.00 H +ATOM 2579 HG22 ILE A 992 15.748 18.715 -5.622 1.00 0.00 H +ATOM 2580 HG23 ILE A 992 13.953 19.022 -6.120 1.00 0.00 H +ATOM 2581 HD11 ILE A 992 15.234 17.546 -9.858 1.00 0.00 H +ATOM 2582 HD12 ILE A 992 14.219 18.610 -8.692 1.00 0.00 H +ATOM 2583 HD13 ILE A 992 16.014 19.027 -8.903 1.00 0.00 H +ATOM 2584 N GLY A 993 14.304 15.532 -3.504 1.00 0.00 N +ATOM 2585 CA GLY A 993 13.554 14.937 -2.388 1.00 0.00 C +ATOM 2586 C GLY A 993 12.922 15.859 -1.360 1.00 0.00 C +ATOM 2587 O GLY A 993 12.277 15.380 -0.410 1.00 0.00 O +ATOM 2588 H GLY A 993 15.143 16.332 -3.286 1.00 0.00 H +ATOM 2589 HA2 GLY A 993 13.302 13.966 -3.019 1.00 0.00 H +ATOM 2590 HA3 GLY A 993 14.500 14.704 -1.704 1.00 0.00 H +ATOM 2591 N ASP A 994 13.104 17.171 -1.512 1.00 0.00 N +ATOM 2592 CA ASP A 994 12.501 18.137 -0.608 1.00 0.00 C +ATOM 2593 C ASP A 994 12.238 19.434 -1.355 1.00 0.00 C +ATOM 2594 O ASP A 994 12.999 19.782 -2.260 1.00 0.00 O +ATOM 2595 CB ASP A 994 13.407 18.409 0.595 1.00 0.00 C +ATOM 2596 CG ASP A 994 12.709 19.223 1.668 1.00 0.00 C +ATOM 2597 OD1 ASP A 994 11.949 18.628 2.460 1.00 0.00 O +ATOM 2598 OD2 ASP A 994 12.905 20.457 1.714 1.00 0.00 O1- +ATOM 2599 H ASP A 994 13.850 17.781 -2.196 1.00 0.00 H +ATOM 2600 HA ASP A 994 11.509 17.555 -0.324 1.00 0.00 H +ATOM 2601 HB2 ASP A 994 13.940 17.622 1.309 1.00 0.00 H +ATOM 2602 HB3 ASP A 994 14.363 18.937 0.115 1.00 0.00 H +ATOM 2603 N PHE A 995 11.152 20.118 -0.990 1.00 0.00 N +ATOM 2604 CA PHE A 995 10.719 21.351 -1.666 1.00 0.00 C +ATOM 2605 C PHE A 995 10.345 22.457 -0.680 1.00 0.00 C +ATOM 2606 O PHE A 995 9.580 23.371 -1.004 1.00 0.00 O +ATOM 2607 CB PHE A 995 9.578 21.011 -2.637 1.00 0.00 C +ATOM 2608 CG PHE A 995 10.022 20.086 -3.739 1.00 0.00 C +ATOM 2609 CD1 PHE A 995 10.043 18.718 -3.544 1.00 0.00 C +ATOM 2610 CD2 PHE A 995 10.525 20.600 -4.924 1.00 0.00 C +ATOM 2611 CE1 PHE A 995 10.517 17.873 -4.531 1.00 0.00 C +ATOM 2612 CE2 PHE A 995 10.983 19.762 -5.925 1.00 0.00 C +ATOM 2613 CZ PHE A 995 10.986 18.394 -5.724 1.00 0.00 C +ATOM 2614 H PHE A 995 10.380 19.859 -0.133 1.00 0.00 H +ATOM 2615 HA PHE A 995 11.705 21.737 -2.201 1.00 0.00 H +ATOM 2616 HB2 PHE A 995 8.780 21.874 -2.451 1.00 0.00 H +ATOM 2617 HB3 PHE A 995 8.582 20.420 -2.957 1.00 0.00 H +ATOM 2618 HD1 PHE A 995 9.694 18.154 -2.564 1.00 0.00 H +ATOM 2619 HD2 PHE A 995 10.709 21.762 -5.032 1.00 0.00 H +ATOM 2620 HE1 PHE A 995 11.083 16.934 -4.086 1.00 0.00 H +ATOM 2621 HE2 PHE A 995 11.667 20.227 -6.770 1.00 0.00 H +ATOM 2622 HZ PHE A 995 11.629 17.865 -6.560 1.00 0.00 H +ATOM 2623 N GLY A 996 10.927 22.381 0.516 1.00 0.00 N +ATOM 2624 CA GLY A 996 10.605 23.287 1.610 1.00 0.00 C +ATOM 2625 C GLY A 996 10.898 24.753 1.359 1.00 0.00 C +ATOM 2626 O GLY A 996 10.234 25.608 1.930 1.00 0.00 O +ATOM 2627 H GLY A 996 12.085 22.131 0.571 1.00 0.00 H +ATOM 2628 HA2 GLY A 996 9.486 23.382 2.002 1.00 0.00 H +ATOM 2629 HA3 GLY A 996 11.302 23.139 2.573 1.00 0.00 H +ATOM 2630 N LEU A 997 11.874 25.067 0.509 1.00 0.00 N +ATOM 2631 CA LEU A 997 12.146 26.488 0.181 1.00 0.00 C +ATOM 2632 C LEU A 997 11.626 26.902 -1.195 1.00 0.00 C +ATOM 2633 O LEU A 997 11.800 28.058 -1.607 1.00 0.00 O +ATOM 2634 CB LEU A 997 13.639 26.789 0.273 1.00 0.00 C +ATOM 2635 CG LEU A 997 14.319 26.711 1.640 1.00 0.00 C +ATOM 2636 CD1 LEU A 997 15.724 27.327 1.532 1.00 0.00 C +ATOM 2637 CD2 LEU A 997 13.516 27.400 2.733 1.00 0.00 C +ATOM 2638 H LEU A 997 12.822 24.353 0.510 1.00 0.00 H +ATOM 2639 HA LEU A 997 11.310 27.166 0.684 1.00 0.00 H +ATOM 2640 HB2 LEU A 997 13.892 27.876 -0.107 1.00 0.00 H +ATOM 2641 HB3 LEU A 997 13.881 26.108 -0.673 1.00 0.00 H +ATOM 2642 HG LEU A 997 14.386 25.560 1.930 1.00 0.00 H +ATOM 2643 HD11 LEU A 997 16.445 27.102 0.604 1.00 0.00 H +ATOM 2644 HD12 LEU A 997 15.947 28.510 1.588 1.00 0.00 H +ATOM 2645 HD13 LEU A 997 16.288 26.812 2.454 1.00 0.00 H +ATOM 2646 HD21 LEU A 997 13.243 26.609 3.590 1.00 0.00 H +ATOM 2647 HD22 LEU A 997 13.927 28.361 3.337 1.00 0.00 H +ATOM 2648 HD23 LEU A 997 12.432 27.934 2.767 1.00 0.00 H +ATOM 2649 N THR A 998 10.954 25.986 -1.886 1.00 0.00 N +ATOM 2650 CA THR A 998 10.545 26.218 -3.269 1.00 0.00 C +ATOM 2651 C THR A 998 9.479 27.316 -3.389 1.00 0.00 C +ATOM 2652 O THR A 998 8.506 27.331 -2.624 1.00 0.00 O +ATOM 2653 CB THR A 998 10.054 24.929 -3.938 1.00 0.00 C +ATOM 2654 CG2 THR A 998 9.606 25.187 -5.387 1.00 0.00 C +ATOM 2655 OG1 THR A 998 11.117 23.960 -3.944 1.00 0.00 O +ATOM 2656 H THR A 998 10.657 24.946 -1.430 1.00 0.00 H +ATOM 2657 HA THR A 998 11.588 26.617 -3.666 1.00 0.00 H +ATOM 2658 HB THR A 998 9.097 24.499 -3.384 1.00 0.00 H +ATOM 2659 HG1 THR A 998 11.952 24.245 -3.160 1.00 0.00 H +ATOM 2660 HG21 THR A 998 10.057 24.250 -5.965 1.00 0.00 H +ATOM 2661 HG22 THR A 998 10.113 26.142 -5.895 1.00 0.00 H +ATOM 2662 HG23 THR A 998 8.431 25.206 -5.547 1.00 0.00 H +ATOM 2663 N LYS A 999 9.689 28.215 -4.356 1.00 0.00 N +ATOM 2664 CA LYS A 999 8.826 29.354 -4.611 1.00 0.00 C +ATOM 2665 C LYS A 999 8.275 29.319 -6.040 1.00 0.00 C +ATOM 2666 O LYS A 999 8.880 28.736 -6.943 1.00 0.00 O +ATOM 2667 CB LYS A 999 9.606 30.657 -4.400 1.00 0.00 C +ATOM 2668 CG LYS A 999 10.120 30.848 -2.989 1.00 0.00 C +ATOM 2669 CD LYS A 999 9.003 31.193 -2.033 1.00 0.00 C +ATOM 2670 CE LYS A 999 9.499 31.387 -0.610 1.00 0.00 C +ATOM 2671 NZ LYS A 999 8.365 31.500 0.347 1.00 0.00 N1+ +ATOM 2672 H LYS A 999 10.763 28.514 -4.743 1.00 0.00 H +ATOM 2673 HA LYS A 999 7.808 29.210 -4.018 1.00 0.00 H +ATOM 2674 HB2 LYS A 999 8.926 31.535 -4.827 1.00 0.00 H +ATOM 2675 HB3 LYS A 999 10.373 30.726 -5.316 1.00 0.00 H +ATOM 2676 HG2 LYS A 999 10.838 31.795 -3.041 1.00 0.00 H +ATOM 2677 HG3 LYS A 999 10.922 29.981 -2.858 1.00 0.00 H +ATOM 2678 HD2 LYS A 999 8.330 32.147 -2.274 1.00 0.00 H +ATOM 2679 HD3 LYS A 999 8.151 30.361 -1.996 1.00 0.00 H +ATOM 2680 HE2 LYS A 999 10.035 30.343 -0.453 1.00 0.00 H +ATOM 2681 HE3 LYS A 999 10.194 32.339 -0.512 1.00 0.00 H +ATOM 2682 HZ1 LYS A 999 8.178 30.393 0.768 1.00 0.00 H +ATOM 2683 HZ2 LYS A 999 7.330 31.989 -0.001 1.00 0.00 H +ATOM 2684 HZ3 LYS A 999 8.439 32.009 1.434 1.00 0.00 H +ATOM 2685 N VAL A1000 7.119 29.947 -6.233 1.00 0.00 N +ATOM 2686 CA VAL A1000 6.498 30.043 -7.545 1.00 0.00 C +ATOM 2687 C VAL A1000 6.737 31.449 -8.065 1.00 0.00 C +ATOM 2688 O VAL A1000 6.444 32.421 -7.373 1.00 0.00 O +ATOM 2689 CB VAL A1000 4.981 29.781 -7.475 1.00 0.00 C +ATOM 2690 CG1 VAL A1000 4.361 29.869 -8.875 1.00 0.00 C +ATOM 2691 CG2 VAL A1000 4.716 28.412 -6.832 1.00 0.00 C +ATOM 2692 H VAL A1000 6.599 30.663 -5.438 1.00 0.00 H +ATOM 2693 HA VAL A1000 6.891 29.195 -8.265 1.00 0.00 H +ATOM 2694 HB VAL A1000 4.311 30.529 -6.831 1.00 0.00 H +ATOM 2695 HG11 VAL A1000 3.290 29.332 -8.961 1.00 0.00 H +ATOM 2696 HG12 VAL A1000 4.913 29.536 -9.879 1.00 0.00 H +ATOM 2697 HG13 VAL A1000 3.851 30.958 -8.975 1.00 0.00 H +ATOM 2698 HG21 VAL A1000 4.911 28.489 -5.649 1.00 0.00 H +ATOM 2699 HG22 VAL A1000 3.529 28.283 -6.742 1.00 0.00 H +ATOM 2700 HG23 VAL A1000 5.182 27.402 -7.252 1.00 0.00 H +ATOM 2701 N LEU A1001 7.288 31.553 -9.265 1.00 0.00 N +ATOM 2702 CA LEU A1001 7.538 32.845 -9.890 1.00 0.00 C +ATOM 2703 C LEU A1001 6.220 33.602 -10.079 1.00 0.00 C +ATOM 2704 O LEU A1001 5.201 32.987 -10.399 1.00 0.00 O +ATOM 2705 CB LEU A1001 8.188 32.666 -11.259 1.00 0.00 C +ATOM 2706 CG LEU A1001 9.645 32.209 -11.334 1.00 0.00 C +ATOM 2707 CD1 LEU A1001 10.009 31.936 -12.800 1.00 0.00 C +ATOM 2708 CD2 LEU A1001 10.575 33.254 -10.714 1.00 0.00 C +ATOM 2709 H LEU A1001 8.077 30.717 -9.531 1.00 0.00 H +ATOM 2710 HA LEU A1001 8.060 33.283 -8.918 1.00 0.00 H +ATOM 2711 HB2 LEU A1001 7.357 32.026 -11.814 1.00 0.00 H +ATOM 2712 HB3 LEU A1001 8.151 33.799 -11.626 1.00 0.00 H +ATOM 2713 HG LEU A1001 9.733 31.130 -10.864 1.00 0.00 H +ATOM 2714 HD11 LEU A1001 9.725 30.914 -13.353 1.00 0.00 H +ATOM 2715 HD12 LEU A1001 9.710 32.747 -13.626 1.00 0.00 H +ATOM 2716 HD13 LEU A1001 11.188 31.863 -13.036 1.00 0.00 H +ATOM 2717 HD21 LEU A1001 10.397 33.494 -9.557 1.00 0.00 H +ATOM 2718 HD22 LEU A1001 10.475 34.244 -11.370 1.00 0.00 H +ATOM 2719 HD23 LEU A1001 11.737 33.023 -10.857 1.00 0.00 H +ATOM 2720 N PRO A1002 6.239 34.932 -9.892 1.00 0.00 N +ATOM 2721 CA PRO A1002 5.082 35.729 -10.301 1.00 0.00 C +ATOM 2722 C PRO A1002 4.849 35.609 -11.811 1.00 0.00 C +ATOM 2723 O PRO A1002 5.792 35.351 -12.568 1.00 0.00 O +ATOM 2724 CB PRO A1002 5.480 37.171 -9.933 1.00 0.00 C +ATOM 2725 CG PRO A1002 6.605 37.045 -8.963 1.00 0.00 C +ATOM 2726 CD PRO A1002 7.310 35.756 -9.307 1.00 0.00 C +ATOM 2727 HA PRO A1002 4.211 35.378 -9.564 1.00 0.00 H +ATOM 2728 HB2 PRO A1002 4.610 37.492 -10.688 1.00 0.00 H +ATOM 2729 HB3 PRO A1002 5.066 38.138 -9.353 1.00 0.00 H +ATOM 2730 HG2 PRO A1002 6.055 37.113 -7.900 1.00 0.00 H +ATOM 2731 HG3 PRO A1002 7.402 37.936 -8.968 1.00 0.00 H +ATOM 2732 HD2 PRO A1002 8.143 35.867 -10.144 1.00 0.00 H +ATOM 2733 HD3 PRO A1002 7.799 35.485 -8.258 1.00 0.00 H +ATOM 2734 N GLN A1003 3.599 35.785 -12.237 1.00 0.00 N +ATOM 2735 CA GLN A1003 3.236 35.728 -13.659 1.00 0.00 C +ATOM 2736 C GLN A1003 4.076 36.667 -14.529 1.00 0.00 C +ATOM 2737 O GLN A1003 4.429 36.326 -15.658 1.00 0.00 O +ATOM 2738 CB GLN A1003 1.746 36.064 -13.839 1.00 0.00 C +ATOM 2739 CG GLN A1003 0.894 36.952 -14.890 1.00 0.00 C +ATOM 2740 CD GLN A1003 1.224 38.268 -15.546 1.00 0.00 C +ATOM 2741 NE2 GLN A1003 2.026 38.812 -14.663 1.00 0.00 N +ATOM 2742 OE1 GLN A1003 0.726 38.840 -14.574 1.00 0.00 O +ATOM 2743 H GLN A1003 2.697 35.813 -11.464 1.00 0.00 H +ATOM 2744 HA GLN A1003 3.240 34.637 -14.125 1.00 0.00 H +ATOM 2745 HB2 GLN A1003 1.202 36.769 -13.059 1.00 0.00 H +ATOM 2746 HB3 GLN A1003 1.221 34.995 -13.717 1.00 0.00 H +ATOM 2747 HG2 GLN A1003 -0.260 36.906 -14.571 1.00 0.00 H +ATOM 2748 HG3 GLN A1003 0.824 36.331 -15.902 1.00 0.00 H +ATOM 2749 HE21 GLN A1003 2.753 38.647 -15.593 1.00 0.00 H +ATOM 2750 HE22 GLN A1003 2.199 39.717 -13.894 1.00 0.00 H +ATOM 2751 N ASP A1004 4.424 37.828 -13.986 1.00 0.00 N +ATOM 2752 CA ASP A1004 5.059 38.900 -14.760 1.00 0.00 C +ATOM 2753 C ASP A1004 6.586 39.030 -14.603 1.00 0.00 C +ATOM 2754 O ASP A1004 7.186 39.914 -15.215 1.00 0.00 O +ATOM 2755 CB ASP A1004 4.395 40.243 -14.410 1.00 0.00 C +ATOM 2756 CG ASP A1004 4.406 40.533 -12.909 1.00 0.00 C +ATOM 2757 OD1 ASP A1004 4.227 39.580 -12.116 1.00 0.00 O +ATOM 2758 OD2 ASP A1004 4.588 41.711 -12.525 1.00 0.00 O1- +ATOM 2759 H ASP A1004 4.275 37.811 -12.818 1.00 0.00 H +ATOM 2760 HA ASP A1004 5.274 38.601 -15.895 1.00 0.00 H +ATOM 2761 HB2 ASP A1004 3.809 40.369 -15.450 1.00 0.00 H +ATOM 2762 HB3 ASP A1004 4.741 41.372 -14.628 1.00 0.00 H +ATOM 2763 N LYS A1005 7.221 38.157 -13.818 1.00 0.00 N +ATOM 2764 CA LYS A1005 8.645 38.318 -13.500 1.00 0.00 C +ATOM 2765 C LYS A1005 9.408 37.001 -13.620 1.00 0.00 C +ATOM 2766 O LYS A1005 8.828 35.928 -13.488 1.00 0.00 O +ATOM 2767 CB LYS A1005 8.809 38.879 -12.082 1.00 0.00 C +ATOM 2768 CG LYS A1005 8.077 40.198 -11.840 1.00 0.00 C +ATOM 2769 CD LYS A1005 7.661 41.618 -12.244 1.00 0.00 C +ATOM 2770 CE LYS A1005 8.139 42.437 -10.954 1.00 0.00 C +ATOM 2771 NZ LYS A1005 7.937 43.700 -10.171 1.00 0.00 N1+ +ATOM 2772 H LYS A1005 6.709 37.486 -12.993 1.00 0.00 H +ATOM 2773 HA LYS A1005 9.146 39.005 -14.334 1.00 0.00 H +ATOM 2774 HB2 LYS A1005 8.553 37.990 -11.337 1.00 0.00 H +ATOM 2775 HB3 LYS A1005 9.948 39.201 -12.147 1.00 0.00 H +ATOM 2776 HG2 LYS A1005 8.641 40.103 -10.785 1.00 0.00 H +ATOM 2777 HG3 LYS A1005 6.966 39.812 -11.657 1.00 0.00 H +ATOM 2778 HD2 LYS A1005 7.724 41.290 -13.394 1.00 0.00 H +ATOM 2779 HD3 LYS A1005 7.130 42.579 -12.728 1.00 0.00 H +ATOM 2780 HE2 LYS A1005 7.625 41.816 -10.086 1.00 0.00 H +ATOM 2781 HE3 LYS A1005 9.204 42.775 -11.363 1.00 0.00 H +ATOM 2782 HZ1 LYS A1005 8.062 44.626 -10.924 1.00 0.00 H +ATOM 2783 HZ2 LYS A1005 6.824 43.859 -9.761 1.00 0.00 H +ATOM 2784 HZ3 LYS A1005 8.717 43.908 -9.284 1.00 0.00 H +ATOM 2785 N GLU A1006 10.712 37.089 -13.869 1.00 0.00 N +ATOM 2786 CA GLU A1006 11.545 35.887 -13.958 1.00 0.00 C +ATOM 2787 C GLU A1006 12.372 35.641 -12.688 1.00 0.00 C +ATOM 2788 O GLU A1006 13.264 34.784 -12.677 1.00 0.00 O +ATOM 2789 CB GLU A1006 12.429 35.959 -15.204 1.00 0.00 C +ATOM 2790 CG GLU A1006 11.622 36.057 -16.509 1.00 0.00 C +ATOM 2791 CD GLU A1006 10.589 34.932 -16.670 1.00 0.00 C +ATOM 2792 OE1 GLU A1006 10.945 33.745 -16.510 1.00 0.00 O +ATOM 2793 OE2 GLU A1006 9.416 35.230 -16.971 1.00 0.00 O1- +ATOM 2794 H GLU A1006 11.260 38.104 -14.154 1.00 0.00 H +ATOM 2795 HA GLU A1006 10.994 34.859 -14.150 1.00 0.00 H +ATOM 2796 HB2 GLU A1006 13.173 36.898 -15.196 1.00 0.00 H +ATOM 2797 HB3 GLU A1006 13.250 35.133 -15.479 1.00 0.00 H +ATOM 2798 HG2 GLU A1006 12.227 36.014 -17.538 1.00 0.00 H +ATOM 2799 HG3 GLU A1006 10.964 37.034 -16.720 1.00 0.00 H +ATOM 2800 N TYR A1007 12.045 36.362 -11.615 1.00 0.00 N +ATOM 2801 CA TYR A1007 12.666 36.139 -10.317 1.00 0.00 C +ATOM 2802 C TYR A1007 11.636 36.295 -9.203 1.00 0.00 C +ATOM 2803 O TYR A1007 10.590 36.915 -9.390 1.00 0.00 O +ATOM 2804 CB TYR A1007 13.839 37.114 -10.128 1.00 0.00 C +ATOM 2805 CG TYR A1007 13.390 38.546 -9.998 1.00 0.00 C +ATOM 2806 CD1 TYR A1007 13.306 39.375 -11.113 1.00 0.00 C +ATOM 2807 CD2 TYR A1007 13.034 39.070 -8.755 1.00 0.00 C +ATOM 2808 CE1 TYR A1007 12.879 40.691 -10.993 1.00 0.00 C +ATOM 2809 CE2 TYR A1007 12.608 40.380 -8.625 1.00 0.00 C +ATOM 2810 CZ TYR A1007 12.535 41.187 -9.742 1.00 0.00 C +ATOM 2811 OH TYR A1007 12.135 42.344 -9.602 1.00 0.00 O +ATOM 2812 H TYR A1007 11.561 37.441 -11.581 1.00 0.00 H +ATOM 2813 HA TYR A1007 13.034 35.020 -10.414 1.00 0.00 H +ATOM 2814 HB2 TYR A1007 14.593 37.074 -11.053 1.00 0.00 H +ATOM 2815 HB3 TYR A1007 14.653 36.905 -9.281 1.00 0.00 H +ATOM 2816 HD1 TYR A1007 13.864 39.300 -12.161 1.00 0.00 H +ATOM 2817 HD2 TYR A1007 13.442 38.634 -7.736 1.00 0.00 H +ATOM 2818 HE1 TYR A1007 13.037 41.468 -11.879 1.00 0.00 H +ATOM 2819 HE2 TYR A1007 12.234 41.008 -7.696 1.00 0.00 H +ATOM 2820 HH TYR A1007 13.027 43.101 -9.386 1.00 0.00 H +ATOM 2821 N TYR A1008 11.956 35.734 -8.041 1.00 0.00 N +ATOM 2822 CA TYR A1008 11.158 35.894 -6.836 1.00 0.00 C +ATOM 2823 C TYR A1008 12.056 36.506 -5.758 1.00 0.00 C +ATOM 2824 O TYR A1008 13.153 36.006 -5.516 1.00 0.00 O +ATOM 2825 CB TYR A1008 10.614 34.523 -6.419 1.00 0.00 C +ATOM 2826 CG TYR A1008 9.713 34.556 -5.205 1.00 0.00 C +ATOM 2827 CD1 TYR A1008 10.247 34.663 -3.930 1.00 0.00 C +ATOM 2828 CD2 TYR A1008 8.328 34.516 -5.334 1.00 0.00 C +ATOM 2829 CE1 TYR A1008 9.437 34.707 -2.817 1.00 0.00 C +ATOM 2830 CE2 TYR A1008 7.501 34.562 -4.216 1.00 0.00 C +ATOM 2831 CZ TYR A1008 8.068 34.656 -2.953 1.00 0.00 C +ATOM 2832 OH TYR A1008 7.436 34.701 -1.887 1.00 0.00 O +ATOM 2833 H TYR A1008 13.103 35.847 -7.802 1.00 0.00 H +ATOM 2834 HA TYR A1008 10.137 36.392 -7.185 1.00 0.00 H +ATOM 2835 HB2 TYR A1008 10.068 33.467 -6.581 1.00 0.00 H +ATOM 2836 HB3 TYR A1008 11.594 33.898 -6.702 1.00 0.00 H +ATOM 2837 HD1 TYR A1008 11.421 34.764 -3.861 1.00 0.00 H +ATOM 2838 HD2 TYR A1008 7.611 34.589 -6.269 1.00 0.00 H +ATOM 2839 HE1 TYR A1008 9.755 35.057 -1.737 1.00 0.00 H +ATOM 2840 HE2 TYR A1008 6.377 34.942 -4.298 1.00 0.00 H +ATOM 2841 HH TYR A1008 8.021 35.335 -1.082 1.00 0.00 H +ATOM 2842 N LYS A1009 11.595 37.588 -5.132 1.00 0.00 N +ATOM 2843 CA LYS A1009 12.324 38.247 -4.046 1.00 0.00 C +ATOM 2844 C LYS A1009 11.780 37.822 -2.677 1.00 0.00 C +ATOM 2845 O LYS A1009 10.602 38.038 -2.380 1.00 0.00 O +ATOM 2846 CB LYS A1009 12.225 39.768 -4.199 1.00 0.00 C +ATOM 2847 CG LYS A1009 13.042 40.561 -3.190 1.00 0.00 C +ATOM 2848 CD LYS A1009 13.171 41.985 -3.559 1.00 0.00 C +ATOM 2849 CE LYS A1009 12.012 41.797 -4.519 1.00 0.00 C +ATOM 2850 NZ LYS A1009 11.209 40.594 -4.188 1.00 0.00 N1+ +ATOM 2851 H LYS A1009 10.463 37.841 -5.398 1.00 0.00 H +ATOM 2852 HA LYS A1009 13.245 37.535 -4.225 1.00 0.00 H +ATOM 2853 HB2 LYS A1009 11.790 39.745 -5.337 1.00 0.00 H +ATOM 2854 HB3 LYS A1009 13.329 39.933 -4.726 1.00 0.00 H +ATOM 2855 HG2 LYS A1009 12.873 40.923 -2.058 1.00 0.00 H +ATOM 2856 HG3 LYS A1009 13.850 39.796 -2.735 1.00 0.00 H +ATOM 2857 HD2 LYS A1009 13.240 42.886 -2.779 1.00 0.00 H +ATOM 2858 HD3 LYS A1009 13.989 42.390 -4.333 1.00 0.00 H +ATOM 2859 HE2 LYS A1009 11.486 42.863 -4.318 1.00 0.00 H +ATOM 2860 HE3 LYS A1009 12.018 42.077 -5.692 1.00 0.00 H +ATOM 2861 HZ1 LYS A1009 10.799 40.887 -3.083 1.00 0.00 H +ATOM 2862 HZ2 LYS A1009 10.417 41.225 -4.859 1.00 0.00 H +ATOM 2863 HZ3 LYS A1009 10.166 39.960 -4.177 1.00 0.00 H +ATOM 2864 N VAL A1010 12.633 37.222 -1.847 1.00 0.00 N +ATOM 2865 CA VAL A1010 12.249 36.859 -0.476 1.00 0.00 C +ATOM 2866 C VAL A1010 12.561 38.028 0.460 1.00 0.00 C +ATOM 2867 O VAL A1010 13.721 38.368 0.651 1.00 0.00 O +ATOM 2868 CB VAL A1010 12.971 35.578 -0.008 1.00 0.00 C +ATOM 2869 CG1 VAL A1010 12.568 35.210 1.430 1.00 0.00 C +ATOM 2870 CG2 VAL A1010 12.665 34.451 -0.949 1.00 0.00 C +ATOM 2871 H VAL A1010 13.726 36.802 -1.979 1.00 0.00 H +ATOM 2872 HA VAL A1010 11.079 36.680 -0.422 1.00 0.00 H +ATOM 2873 HB VAL A1010 14.143 35.770 -0.027 1.00 0.00 H +ATOM 2874 HG11 VAL A1010 11.416 35.398 1.712 1.00 0.00 H +ATOM 2875 HG12 VAL A1010 12.502 34.098 1.886 1.00 0.00 H +ATOM 2876 HG13 VAL A1010 13.303 35.784 2.180 1.00 0.00 H +ATOM 2877 HG21 VAL A1010 12.954 33.900 -1.964 1.00 0.00 H +ATOM 2878 HG22 VAL A1010 13.024 33.480 -0.329 1.00 0.00 H +ATOM 2879 HG23 VAL A1010 11.504 34.661 -0.815 1.00 0.00 H +ATOM 2880 N LYS A1011 11.524 38.647 1.027 1.00 0.00 N +ATOM 2881 CA LYS A1011 11.682 39.909 1.773 1.00 0.00 C +ATOM 2882 C LYS A1011 12.264 39.751 3.186 1.00 0.00 C +ATOM 2883 O LYS A1011 13.032 40.605 3.644 1.00 0.00 O +ATOM 2884 CB LYS A1011 10.342 40.670 1.841 1.00 0.00 C +ATOM 2885 CG LYS A1011 9.898 41.254 0.491 1.00 0.00 C +ATOM 2886 CD LYS A1011 8.620 42.083 0.612 1.00 0.00 C +ATOM 2887 CE LYS A1011 9.085 43.256 1.520 1.00 0.00 C +ATOM 2888 NZ LYS A1011 7.877 43.931 1.942 1.00 0.00 N1+ +ATOM 2889 H LYS A1011 10.427 38.196 1.037 1.00 0.00 H +ATOM 2890 HA LYS A1011 12.474 40.612 1.229 1.00 0.00 H +ATOM 2891 HB2 LYS A1011 9.200 40.416 2.095 1.00 0.00 H +ATOM 2892 HB3 LYS A1011 10.449 40.788 3.029 1.00 0.00 H +ATOM 2893 HG2 LYS A1011 10.789 41.989 0.178 1.00 0.00 H +ATOM 2894 HG3 LYS A1011 9.671 40.497 -0.399 1.00 0.00 H +ATOM 2895 HD2 LYS A1011 7.672 41.410 0.873 1.00 0.00 H +ATOM 2896 HD3 LYS A1011 8.254 42.381 -0.492 1.00 0.00 H +ATOM 2897 HE2 LYS A1011 9.672 43.960 0.751 1.00 0.00 H +ATOM 2898 HE3 LYS A1011 9.824 43.256 2.462 1.00 0.00 H +ATOM 2899 HZ1 LYS A1011 7.534 43.795 3.088 1.00 0.00 H +ATOM 2900 HZ2 LYS A1011 6.797 43.870 1.420 1.00 0.00 H +ATOM 2901 HZ3 LYS A1011 8.015 45.120 1.813 1.00 0.00 H +ATOM 2902 N GLU A1012 11.892 38.675 3.872 1.00 0.00 N +ATOM 2903 CA GLU A1012 12.338 38.442 5.245 1.00 0.00 C +ATOM 2904 C GLU A1012 12.750 36.987 5.403 1.00 0.00 C +ATOM 2905 O GLU A1012 11.996 36.171 5.929 1.00 0.00 O +ATOM 2906 CB GLU A1012 11.233 38.807 6.237 1.00 0.00 C +ATOM 2907 CG GLU A1012 11.086 40.301 6.466 1.00 0.00 C +ATOM 2908 CD GLU A1012 10.138 40.620 7.610 1.00 0.00 C +ATOM 2909 OE1 GLU A1012 9.016 40.065 7.634 1.00 0.00 O +ATOM 2910 OE2 GLU A1012 10.514 41.425 8.485 1.00 0.00 O1- +ATOM 2911 H GLU A1012 11.069 37.839 3.697 1.00 0.00 H +ATOM 2912 HA GLU A1012 13.120 39.004 5.950 1.00 0.00 H +ATOM 2913 HB2 GLU A1012 11.548 38.434 7.332 1.00 0.00 H +ATOM 2914 HB3 GLU A1012 10.223 38.202 6.075 1.00 0.00 H +ATOM 2915 HG2 GLU A1012 10.778 40.940 5.512 1.00 0.00 H +ATOM 2916 HG3 GLU A1012 12.028 40.974 6.785 1.00 0.00 H +ATOM 2917 N PRO A1013 13.955 36.653 4.930 1.00 0.00 N +ATOM 2918 CA PRO A1013 14.346 35.254 4.940 1.00 0.00 C +ATOM 2919 C PRO A1013 14.586 34.710 6.341 1.00 0.00 C +ATOM 2920 O PRO A1013 14.981 35.454 7.246 1.00 0.00 O +ATOM 2921 CB PRO A1013 15.640 35.241 4.117 1.00 0.00 C +ATOM 2922 CG PRO A1013 16.156 36.625 4.178 1.00 0.00 C +ATOM 2923 CD PRO A1013 14.961 37.514 4.284 1.00 0.00 C +ATOM 2924 HA PRO A1013 13.416 34.628 4.537 1.00 0.00 H +ATOM 2925 HB2 PRO A1013 16.709 34.716 4.161 1.00 0.00 H +ATOM 2926 HB3 PRO A1013 15.248 34.324 3.460 1.00 0.00 H +ATOM 2927 HG2 PRO A1013 16.971 36.764 3.316 1.00 0.00 H +ATOM 2928 HG3 PRO A1013 16.698 36.860 5.224 1.00 0.00 H +ATOM 2929 HD2 PRO A1013 15.677 38.338 3.764 1.00 0.00 H +ATOM 2930 HD3 PRO A1013 14.374 38.531 4.505 1.00 0.00 H +ATOM 2931 N GLY A1014 14.295 33.426 6.508 1.00 0.00 N +ATOM 2932 CA GLY A1014 14.769 32.662 7.647 1.00 0.00 C +ATOM 2933 C GLY A1014 15.922 31.813 7.138 1.00 0.00 C +ATOM 2934 O GLY A1014 16.984 32.336 6.795 1.00 0.00 O +ATOM 2935 H GLY A1014 13.448 32.771 5.989 1.00 0.00 H +ATOM 2936 HA2 GLY A1014 13.880 33.092 8.341 1.00 0.00 H +ATOM 2937 HA3 GLY A1014 15.185 32.417 8.756 1.00 0.00 H +ATOM 2938 N GLU A1015 15.689 30.507 7.055 1.00 0.00 N +ATOM 2939 CA GLU A1015 16.671 29.547 6.528 1.00 0.00 C +ATOM 2940 C GLU A1015 17.294 30.044 5.234 1.00 0.00 C +ATOM 2941 O GLU A1015 16.584 30.332 4.261 1.00 0.00 O +ATOM 2942 CB GLU A1015 15.985 28.197 6.283 1.00 0.00 C +ATOM 2943 CG GLU A1015 16.886 27.087 5.737 1.00 0.00 C +ATOM 2944 CD GLU A1015 16.178 25.742 5.698 1.00 0.00 C +ATOM 2945 OE1 GLU A1015 14.925 25.735 5.722 1.00 0.00 O +ATOM 2946 OE2 GLU A1015 16.865 24.695 5.647 1.00 0.00 O1- +ATOM 2947 H GLU A1015 14.727 30.110 7.631 1.00 0.00 H +ATOM 2948 HA GLU A1015 17.338 29.538 7.518 1.00 0.00 H +ATOM 2949 HB2 GLU A1015 14.911 28.288 5.779 1.00 0.00 H +ATOM 2950 HB3 GLU A1015 15.889 27.664 7.345 1.00 0.00 H +ATOM 2951 HG2 GLU A1015 17.787 27.789 5.371 1.00 0.00 H +ATOM 2952 HG3 GLU A1015 17.885 26.400 5.795 1.00 0.00 H +ATOM 2953 N SER A1016 18.620 30.173 5.229 1.00 0.00 N +ATOM 2954 CA SER A1016 19.350 30.574 4.031 1.00 0.00 C +ATOM 2955 C SER A1016 20.644 29.751 3.941 1.00 0.00 C +ATOM 2956 O SER A1016 21.567 29.988 4.712 1.00 0.00 O +ATOM 2957 CB SER A1016 19.665 32.072 4.077 1.00 0.00 C +ATOM 2958 OG SER A1016 18.476 32.846 4.155 1.00 0.00 O +ATOM 2959 H SER A1016 19.299 30.155 6.207 1.00 0.00 H +ATOM 2960 HA SER A1016 18.558 30.486 3.158 1.00 0.00 H +ATOM 2961 HB2 SER A1016 20.251 32.267 5.103 1.00 0.00 H +ATOM 2962 HB3 SER A1016 20.245 32.609 3.187 1.00 0.00 H +ATOM 2963 HG SER A1016 18.713 33.781 4.845 1.00 0.00 H +ATOM 2964 N PRO A1017 20.701 28.762 3.026 1.00 0.00 N +ATOM 2965 CA PRO A1017 21.939 28.016 2.777 1.00 0.00 C +ATOM 2966 C PRO A1017 22.928 28.858 1.957 1.00 0.00 C +ATOM 2967 O PRO A1017 23.178 28.589 0.783 1.00 0.00 O +ATOM 2968 CB PRO A1017 21.452 26.794 1.995 1.00 0.00 C +ATOM 2969 CG PRO A1017 20.273 27.284 1.262 1.00 0.00 C +ATOM 2970 CD PRO A1017 19.591 28.239 2.207 1.00 0.00 C +ATOM 2971 HA PRO A1017 22.451 27.558 3.753 1.00 0.00 H +ATOM 2972 HB2 PRO A1017 20.989 25.993 2.757 1.00 0.00 H +ATOM 2973 HB3 PRO A1017 22.310 26.059 1.603 1.00 0.00 H +ATOM 2974 HG2 PRO A1017 19.257 27.364 0.619 1.00 0.00 H +ATOM 2975 HG3 PRO A1017 20.521 26.608 0.297 1.00 0.00 H +ATOM 2976 HD2 PRO A1017 18.860 27.543 2.835 1.00 0.00 H +ATOM 2977 HD3 PRO A1017 19.222 29.080 1.468 1.00 0.00 H +ATOM 2978 N ILE A1018 23.480 29.881 2.598 1.00 0.00 N +ATOM 2979 CA ILE A1018 24.281 30.904 1.914 1.00 0.00 C +ATOM 2980 C ILE A1018 25.477 30.409 1.090 1.00 0.00 C +ATOM 2981 O ILE A1018 25.850 31.044 0.081 1.00 0.00 O +ATOM 2982 CB ILE A1018 24.749 32.008 2.896 1.00 0.00 C +ATOM 2983 CG1 ILE A1018 25.664 31.450 3.999 1.00 0.00 C +ATOM 2984 CG2 ILE A1018 23.528 32.733 3.480 1.00 0.00 C +ATOM 2985 CD1 ILE A1018 26.397 32.555 4.778 1.00 0.00 C +ATOM 2986 H ILE A1018 23.578 29.628 3.752 1.00 0.00 H +ATOM 2987 HA ILE A1018 23.449 31.340 1.191 1.00 0.00 H +ATOM 2988 HB ILE A1018 25.400 32.793 2.294 1.00 0.00 H +ATOM 2989 HG12 ILE A1018 26.519 30.730 3.597 1.00 0.00 H +ATOM 2990 HG13 ILE A1018 25.092 30.860 4.871 1.00 0.00 H +ATOM 2991 HG21 ILE A1018 22.980 33.625 2.895 1.00 0.00 H +ATOM 2992 HG22 ILE A1018 22.641 32.138 4.014 1.00 0.00 H +ATOM 2993 HG23 ILE A1018 23.739 33.396 4.467 1.00 0.00 H +ATOM 2994 HD11 ILE A1018 25.806 32.876 5.774 1.00 0.00 H +ATOM 2995 HD12 ILE A1018 26.869 33.430 4.122 1.00 0.00 H +ATOM 2996 HD13 ILE A1018 27.232 31.968 5.406 1.00 0.00 H +ATOM 2997 N PHE A1019 26.059 29.277 1.469 1.00 0.00 N +ATOM 2998 CA PHE A1019 27.221 28.755 0.739 1.00 0.00 C +ATOM 2999 C PHE A1019 26.868 28.063 -0.590 1.00 0.00 C +ATOM 3000 O PHE A1019 27.769 27.653 -1.322 1.00 0.00 O +ATOM 3001 CB PHE A1019 28.063 27.857 1.647 1.00 0.00 C +ATOM 3002 CG PHE A1019 28.607 28.582 2.860 1.00 0.00 C +ATOM 3003 CD1 PHE A1019 29.524 29.613 2.702 1.00 0.00 C +ATOM 3004 CD2 PHE A1019 28.187 28.251 4.139 1.00 0.00 C +ATOM 3005 CE1 PHE A1019 30.011 30.307 3.800 1.00 0.00 C +ATOM 3006 CE2 PHE A1019 28.678 28.925 5.258 1.00 0.00 C +ATOM 3007 CZ PHE A1019 29.590 29.965 5.089 1.00 0.00 C +ATOM 3008 H PHE A1019 25.798 28.655 2.445 1.00 0.00 H +ATOM 3009 HA PHE A1019 27.831 29.628 0.215 1.00 0.00 H +ATOM 3010 HB2 PHE A1019 27.359 26.911 1.508 1.00 0.00 H +ATOM 3011 HB3 PHE A1019 29.075 27.359 1.299 1.00 0.00 H +ATOM 3012 HD1 PHE A1019 29.702 30.112 1.650 1.00 0.00 H +ATOM 3013 HD2 PHE A1019 27.289 27.580 4.535 1.00 0.00 H +ATOM 3014 HE1 PHE A1019 30.836 31.153 3.890 1.00 0.00 H +ATOM 3015 HE2 PHE A1019 28.210 28.681 6.324 1.00 0.00 H +ATOM 3016 HZ PHE A1019 29.932 30.315 6.166 1.00 0.00 H +ATOM 3017 N TRP A1020 25.566 27.918 -0.868 1.00 0.00 N +ATOM 3018 CA TRP A1020 25.037 27.438 -2.156 1.00 0.00 C +ATOM 3019 C TRP A1020 24.381 28.568 -2.970 1.00 0.00 C +ATOM 3020 O TRP A1020 23.936 28.353 -4.108 1.00 0.00 O +ATOM 3021 CB TRP A1020 24.011 26.300 -1.947 1.00 0.00 C +ATOM 3022 CG TRP A1020 24.612 24.936 -1.682 1.00 0.00 C +ATOM 3023 CD1 TRP A1020 24.637 23.880 -2.542 1.00 0.00 C +ATOM 3024 CD2 TRP A1020 25.249 24.486 -0.480 1.00 0.00 C +ATOM 3025 CE2 TRP A1020 25.638 23.150 -0.690 1.00 0.00 C +ATOM 3026 CE3 TRP A1020 25.521 25.082 0.759 1.00 0.00 C +ATOM 3027 NE1 TRP A1020 25.247 22.802 -1.954 1.00 0.00 N +ATOM 3028 CZ2 TRP A1020 26.290 22.396 0.289 1.00 0.00 C +ATOM 3029 CZ3 TRP A1020 26.177 24.348 1.716 1.00 0.00 C +ATOM 3030 CH2 TRP A1020 26.552 23.001 1.479 1.00 0.00 C +ATOM 3031 H TRP A1020 24.811 27.917 0.033 1.00 0.00 H +ATOM 3032 HA TRP A1020 25.949 27.133 -2.837 1.00 0.00 H +ATOM 3033 HB2 TRP A1020 23.267 26.411 -1.021 1.00 0.00 H +ATOM 3034 HB3 TRP A1020 23.132 26.033 -2.709 1.00 0.00 H +ATOM 3035 HD1 TRP A1020 24.046 23.802 -3.559 1.00 0.00 H +ATOM 3036 HE1 TRP A1020 25.819 21.928 -2.495 1.00 0.00 H +ATOM 3037 HE3 TRP A1020 24.917 25.924 1.328 1.00 0.00 H +ATOM 3038 HZ2 TRP A1020 26.669 21.280 0.409 1.00 0.00 H +ATOM 3039 HZ3 TRP A1020 26.033 24.696 2.841 1.00 0.00 H +ATOM 3040 HH2 TRP A1020 26.709 22.317 2.436 1.00 0.00 H +ATOM 3041 N TYR A1021 24.350 29.769 -2.405 1.00 0.00 N +ATOM 3042 CA TYR A1021 23.637 30.915 -2.984 1.00 0.00 C +ATOM 3043 C TYR A1021 24.425 31.697 -4.044 1.00 0.00 C +ATOM 3044 O TYR A1021 25.622 31.993 -3.880 1.00 0.00 O +ATOM 3045 CB TYR A1021 23.224 31.888 -1.873 1.00 0.00 C +ATOM 3046 CG TYR A1021 21.856 31.646 -1.242 1.00 0.00 C +ATOM 3047 CD1 TYR A1021 21.188 30.425 -1.372 1.00 0.00 C +ATOM 3048 CD2 TYR A1021 21.247 32.644 -0.482 1.00 0.00 C +ATOM 3049 CE1 TYR A1021 19.917 30.229 -0.778 1.00 0.00 C +ATOM 3050 CE2 TYR A1021 20.003 32.450 0.114 1.00 0.00 C +ATOM 3051 CZ TYR A1021 19.345 31.246 -0.034 1.00 0.00 C +ATOM 3052 OH TYR A1021 18.096 31.078 0.549 1.00 0.00 O +ATOM 3053 H TYR A1021 25.427 30.005 -1.976 1.00 0.00 H +ATOM 3054 HA TYR A1021 22.658 30.418 -3.442 1.00 0.00 H +ATOM 3055 HB2 TYR A1021 24.106 32.005 -1.086 1.00 0.00 H +ATOM 3056 HB3 TYR A1021 23.054 32.958 -2.350 1.00 0.00 H +ATOM 3057 HD1 TYR A1021 21.542 29.302 -1.407 1.00 0.00 H +ATOM 3058 HD2 TYR A1021 21.522 33.746 -0.151 1.00 0.00 H +ATOM 3059 HE1 TYR A1021 19.258 29.335 -1.184 1.00 0.00 H +ATOM 3060 HE2 TYR A1021 19.665 33.373 0.782 1.00 0.00 H +ATOM 3061 HH TYR A1021 17.782 32.058 1.121 1.00 0.00 H +ATOM 3062 N ALA A1022 23.712 32.057 -5.114 1.00 0.00 N +ATOM 3063 CA ALA A1022 24.190 32.999 -6.123 1.00 0.00 C +ATOM 3064 C ALA A1022 24.427 34.371 -5.488 1.00 0.00 C +ATOM 3065 O ALA A1022 23.764 34.724 -4.506 1.00 0.00 O +ATOM 3066 CB ALA A1022 23.159 33.126 -7.265 1.00 0.00 C +ATOM 3067 H ALA A1022 22.652 31.577 -5.341 1.00 0.00 H +ATOM 3068 HA ALA A1022 25.200 32.409 -6.312 1.00 0.00 H +ATOM 3069 HB1 ALA A1022 22.452 34.037 -6.946 1.00 0.00 H +ATOM 3070 HB2 ALA A1022 22.313 32.412 -7.687 1.00 0.00 H +ATOM 3071 HB3 ALA A1022 23.994 33.183 -8.107 1.00 0.00 H +ATOM 3072 N PRO A1023 25.366 35.152 -6.049 1.00 0.00 N +ATOM 3073 CA PRO A1023 25.655 36.493 -5.538 1.00 0.00 C +ATOM 3074 C PRO A1023 24.422 37.389 -5.430 1.00 0.00 C +ATOM 3075 O PRO A1023 24.259 38.056 -4.416 1.00 0.00 O +ATOM 3076 CB PRO A1023 26.607 37.077 -6.579 1.00 0.00 C +ATOM 3077 CG PRO A1023 27.135 35.967 -7.329 1.00 0.00 C +ATOM 3078 CD PRO A1023 26.232 34.790 -7.183 1.00 0.00 C +ATOM 3079 HA PRO A1023 26.255 36.546 -4.515 1.00 0.00 H +ATOM 3080 HB2 PRO A1023 26.194 38.099 -7.052 1.00 0.00 H +ATOM 3081 HB3 PRO A1023 27.589 37.628 -6.170 1.00 0.00 H +ATOM 3082 HG2 PRO A1023 27.165 36.416 -8.426 1.00 0.00 H +ATOM 3083 HG3 PRO A1023 28.276 35.710 -7.082 1.00 0.00 H +ATOM 3084 HD2 PRO A1023 26.201 34.449 -8.318 1.00 0.00 H +ATOM 3085 HD3 PRO A1023 26.763 33.947 -6.530 1.00 0.00 H +ATOM 3086 N GLU A1024 23.560 37.386 -6.450 1.00 0.00 N +ATOM 3087 CA GLU A1024 22.346 38.216 -6.426 1.00 0.00 C +ATOM 3088 C GLU A1024 21.318 37.770 -5.372 1.00 0.00 C +ATOM 3089 O GLU A1024 20.475 38.560 -4.934 1.00 0.00 O +ATOM 3090 CB GLU A1024 21.708 38.327 -7.826 1.00 0.00 C +ATOM 3091 CG GLU A1024 21.019 37.060 -8.362 1.00 0.00 C +ATOM 3092 CD GLU A1024 21.953 36.016 -8.967 1.00 0.00 C +ATOM 3093 OE1 GLU A1024 23.208 36.182 -8.965 1.00 0.00 O +ATOM 3094 OE2 GLU A1024 21.410 34.994 -9.443 1.00 0.00 O1- +ATOM 3095 H GLU A1024 23.970 37.297 -7.549 1.00 0.00 H +ATOM 3096 HA GLU A1024 22.766 39.326 -6.361 1.00 0.00 H +ATOM 3097 HB2 GLU A1024 22.338 38.709 -8.774 1.00 0.00 H +ATOM 3098 HB3 GLU A1024 20.965 39.262 -7.881 1.00 0.00 H +ATOM 3099 HG2 GLU A1024 20.354 36.421 -7.618 1.00 0.00 H +ATOM 3100 HG3 GLU A1024 20.276 37.231 -9.279 1.00 0.00 H +ATOM 3101 N SER A1025 21.374 36.498 -4.979 1.00 0.00 N +ATOM 3102 CA SER A1025 20.561 36.010 -3.877 1.00 0.00 C +ATOM 3103 C SER A1025 21.109 36.517 -2.550 1.00 0.00 C +ATOM 3104 O SER A1025 20.343 36.861 -1.664 1.00 0.00 O +ATOM 3105 CB SER A1025 20.497 34.486 -3.879 1.00 0.00 C +ATOM 3106 OG SER A1025 20.022 33.995 -5.124 1.00 0.00 O +ATOM 3107 H SER A1025 22.138 35.735 -5.447 1.00 0.00 H +ATOM 3108 HA SER A1025 19.396 36.209 -3.960 1.00 0.00 H +ATOM 3109 HB2 SER A1025 21.310 33.639 -3.645 1.00 0.00 H +ATOM 3110 HB3 SER A1025 19.843 34.206 -2.937 1.00 0.00 H +ATOM 3111 HG SER A1025 20.429 32.899 -5.257 1.00 0.00 H +ATOM 3112 N LEU A1026 22.432 36.578 -2.410 1.00 0.00 N +ATOM 3113 CA LEU A1026 23.047 37.127 -1.196 1.00 0.00 C +ATOM 3114 C LEU A1026 22.823 38.631 -1.053 1.00 0.00 C +ATOM 3115 O LEU A1026 22.535 39.117 0.051 1.00 0.00 O +ATOM 3116 CB LEU A1026 24.551 36.834 -1.160 1.00 0.00 C +ATOM 3117 CG LEU A1026 24.964 35.356 -1.067 1.00 0.00 C +ATOM 3118 CD1 LEU A1026 26.439 35.188 -1.324 1.00 0.00 C +ATOM 3119 CD2 LEU A1026 24.582 34.767 0.299 1.00 0.00 C +ATOM 3120 H LEU A1026 23.220 36.298 -3.235 1.00 0.00 H +ATOM 3121 HA LEU A1026 22.422 36.801 -0.234 1.00 0.00 H +ATOM 3122 HB2 LEU A1026 24.965 37.730 -1.829 1.00 0.00 H +ATOM 3123 HB3 LEU A1026 25.155 37.269 -0.224 1.00 0.00 H +ATOM 3124 HG LEU A1026 24.489 34.743 -1.960 1.00 0.00 H +ATOM 3125 HD11 LEU A1026 27.089 35.366 -0.335 1.00 0.00 H +ATOM 3126 HD12 LEU A1026 26.895 35.930 -2.141 1.00 0.00 H +ATOM 3127 HD13 LEU A1026 26.564 34.115 -1.829 1.00 0.00 H +ATOM 3128 HD21 LEU A1026 23.456 34.419 0.471 1.00 0.00 H +ATOM 3129 HD22 LEU A1026 25.237 33.799 0.502 1.00 0.00 H +ATOM 3130 HD23 LEU A1026 24.511 35.524 1.232 1.00 0.00 H +ATOM 3131 N THR A1027 22.941 39.365 -2.155 1.00 0.00 N +ATOM 3132 CA THR A1027 22.883 40.833 -2.106 1.00 0.00 C +ATOM 3133 C THR A1027 21.462 41.379 -2.123 1.00 0.00 C +ATOM 3134 O THR A1027 21.167 42.353 -1.432 1.00 0.00 O +ATOM 3135 CB THR A1027 23.661 41.484 -3.276 1.00 0.00 C +ATOM 3136 CG2 THR A1027 25.155 41.167 -3.185 1.00 0.00 C +ATOM 3137 OG1 THR A1027 23.153 40.993 -4.526 1.00 0.00 O +ATOM 3138 H THR A1027 23.278 39.093 -3.246 1.00 0.00 H +ATOM 3139 HA THR A1027 23.159 41.377 -1.081 1.00 0.00 H +ATOM 3140 HB THR A1027 23.352 42.633 -3.203 1.00 0.00 H +ATOM 3141 HG1 THR A1027 23.529 41.683 -5.418 1.00 0.00 H +ATOM 3142 HG21 THR A1027 25.593 40.567 -2.274 1.00 0.00 H +ATOM 3143 HG22 THR A1027 25.512 40.752 -4.256 1.00 0.00 H +ATOM 3144 HG23 THR A1027 25.718 42.211 -3.409 1.00 0.00 H +ATOM 3145 N GLU A1028 20.588 40.764 -2.916 1.00 0.00 N +ATOM 3146 CA GLU A1028 19.236 41.297 -3.136 1.00 0.00 C +ATOM 3147 C GLU A1028 18.093 40.334 -2.799 1.00 0.00 C +ATOM 3148 O GLU A1028 16.936 40.663 -3.042 1.00 0.00 O +ATOM 3149 CB GLU A1028 19.085 41.696 -4.597 1.00 0.00 C +ATOM 3150 CG GLU A1028 20.128 42.670 -5.128 1.00 0.00 C +ATOM 3151 CD GLU A1028 19.862 43.032 -6.578 1.00 0.00 C +ATOM 3152 OE1 GLU A1028 20.665 42.654 -7.462 1.00 0.00 O +ATOM 3153 OE2 GLU A1028 18.821 43.670 -6.836 1.00 0.00 O1- +ATOM 3154 H GLU A1028 20.907 39.845 -3.571 1.00 0.00 H +ATOM 3155 HA GLU A1028 18.909 42.191 -2.415 1.00 0.00 H +ATOM 3156 HB2 GLU A1028 19.241 40.762 -5.306 1.00 0.00 H +ATOM 3157 HB3 GLU A1028 18.184 42.482 -4.590 1.00 0.00 H +ATOM 3158 HG2 GLU A1028 21.288 42.431 -5.045 1.00 0.00 H +ATOM 3159 HG3 GLU A1028 20.076 43.790 -4.699 1.00 0.00 H +ATOM 3160 N SER A1029 18.412 39.153 -2.272 1.00 0.00 N +ATOM 3161 CA SER A1029 17.424 38.081 -2.026 1.00 0.00 C +ATOM 3162 C SER A1029 16.554 37.748 -3.242 1.00 0.00 C +ATOM 3163 O SER A1029 15.369 37.452 -3.093 1.00 0.00 O +ATOM 3164 CB SER A1029 16.529 38.392 -0.814 1.00 0.00 C +ATOM 3165 OG SER A1029 17.304 38.514 0.363 1.00 0.00 O +ATOM 3166 H SER A1029 19.179 39.156 -1.367 1.00 0.00 H +ATOM 3167 HA SER A1029 17.849 37.065 -1.582 1.00 0.00 H +ATOM 3168 HB2 SER A1029 15.694 37.697 -0.355 1.00 0.00 H +ATOM 3169 HB3 SER A1029 16.001 39.441 -1.049 1.00 0.00 H +ATOM 3170 HG SER A1029 17.513 39.652 0.640 1.00 0.00 H +ATOM 3171 N LYS A1030 17.171 37.760 -4.422 1.00 0.00 N +ATOM 3172 CA LYS A1030 16.512 37.458 -5.688 1.00 0.00 C +ATOM 3173 C LYS A1030 16.837 36.040 -6.147 1.00 0.00 C +ATOM 3174 O LYS A1030 18.001 35.670 -6.248 1.00 0.00 O +ATOM 3175 CB LYS A1030 16.978 38.428 -6.778 1.00 0.00 C +ATOM 3176 CG LYS A1030 16.382 39.823 -6.670 1.00 0.00 C +ATOM 3177 CD LYS A1030 17.001 40.766 -7.699 1.00 0.00 C +ATOM 3178 CE LYS A1030 16.798 40.270 -9.132 1.00 0.00 C +ATOM 3179 NZ LYS A1030 16.950 41.369 -10.149 1.00 0.00 N1+ +ATOM 3180 H LYS A1030 18.261 38.202 -4.496 1.00 0.00 H +ATOM 3181 HA LYS A1030 15.369 37.759 -5.701 1.00 0.00 H +ATOM 3182 HB2 LYS A1030 18.123 38.085 -6.626 1.00 0.00 H +ATOM 3183 HB3 LYS A1030 17.209 38.258 -7.937 1.00 0.00 H +ATOM 3184 HG2 LYS A1030 16.493 40.252 -5.560 1.00 0.00 H +ATOM 3185 HG3 LYS A1030 15.241 40.145 -6.807 1.00 0.00 H +ATOM 3186 HD2 LYS A1030 16.429 41.795 -7.517 1.00 0.00 H +ATOM 3187 HD3 LYS A1030 18.163 40.985 -7.565 1.00 0.00 H +ATOM 3188 HE2 LYS A1030 15.902 39.627 -9.573 1.00 0.00 H +ATOM 3189 HE3 LYS A1030 17.741 39.673 -9.576 1.00 0.00 H +ATOM 3190 HZ1 LYS A1030 17.798 42.222 -10.067 1.00 0.00 H +ATOM 3191 HZ2 LYS A1030 15.974 42.035 -10.354 1.00 0.00 H +ATOM 3192 HZ3 LYS A1030 17.198 41.053 -11.279 1.00 0.00 H +ATOM 3193 N PHE A1031 15.801 35.264 -6.425 1.00 0.00 N +ATOM 3194 CA PHE A1031 15.935 33.859 -6.812 1.00 0.00 C +ATOM 3195 C PHE A1031 15.265 33.606 -8.141 1.00 0.00 C +ATOM 3196 O PHE A1031 14.160 34.097 -8.394 1.00 0.00 O +ATOM 3197 CB PHE A1031 15.321 32.966 -5.734 1.00 0.00 C +ATOM 3198 CG PHE A1031 15.988 33.109 -4.407 1.00 0.00 C +ATOM 3199 CD1 PHE A1031 15.587 34.110 -3.515 1.00 0.00 C +ATOM 3200 CD2 PHE A1031 17.044 32.280 -4.053 1.00 0.00 C +ATOM 3201 CE1 PHE A1031 16.226 34.277 -2.297 1.00 0.00 C +ATOM 3202 CE2 PHE A1031 17.685 32.437 -2.835 1.00 0.00 C +ATOM 3203 CZ PHE A1031 17.275 33.445 -1.956 1.00 0.00 C +ATOM 3204 H PHE A1031 14.841 35.862 -6.737 1.00 0.00 H +ATOM 3205 HA PHE A1031 17.108 33.682 -6.775 1.00 0.00 H +ATOM 3206 HB2 PHE A1031 14.687 32.452 -6.604 1.00 0.00 H +ATOM 3207 HB3 PHE A1031 14.312 32.771 -5.119 1.00 0.00 H +ATOM 3208 HD1 PHE A1031 14.724 34.892 -3.714 1.00 0.00 H +ATOM 3209 HD2 PHE A1031 17.662 31.416 -4.574 1.00 0.00 H +ATOM 3210 HE1 PHE A1031 16.050 35.047 -1.415 1.00 0.00 H +ATOM 3211 HE2 PHE A1031 18.593 31.692 -2.681 1.00 0.00 H +ATOM 3212 HZ PHE A1031 17.946 33.883 -1.082 1.00 0.00 H +ATOM 3213 N SER A1032 15.914 32.802 -8.974 1.00 0.00 N +ATOM 3214 CA SER A1032 15.477 32.582 -10.342 1.00 0.00 C +ATOM 3215 C SER A1032 15.951 31.215 -10.796 1.00 0.00 C +ATOM 3216 O SER A1032 16.681 30.538 -10.060 1.00 0.00 O +ATOM 3217 CB SER A1032 16.080 33.658 -11.243 1.00 0.00 C +ATOM 3218 OG SER A1032 17.505 33.570 -11.221 1.00 0.00 O +ATOM 3219 H SER A1032 17.090 32.883 -8.989 1.00 0.00 H +ATOM 3220 HA SER A1032 14.316 32.582 -10.567 1.00 0.00 H +ATOM 3221 HB2 SER A1032 15.902 33.825 -12.414 1.00 0.00 H +ATOM 3222 HB3 SER A1032 15.833 34.766 -10.874 1.00 0.00 H +ATOM 3223 HG SER A1032 17.962 34.625 -10.925 1.00 0.00 H +ATOM 3224 N VAL A1033 15.574 30.820 -12.014 1.00 0.00 N +ATOM 3225 CA VAL A1033 16.127 29.612 -12.605 1.00 0.00 C +ATOM 3226 C VAL A1033 17.660 29.720 -12.633 1.00 0.00 C +ATOM 3227 O VAL A1033 18.353 28.760 -12.329 1.00 0.00 O +ATOM 3228 CB VAL A1033 15.534 29.315 -14.017 1.00 0.00 C +ATOM 3229 CG1 VAL A1033 16.303 28.198 -14.706 1.00 0.00 C +ATOM 3230 CG2 VAL A1033 14.040 28.931 -13.888 1.00 0.00 C +ATOM 3231 H VAL A1033 14.869 31.411 -12.759 1.00 0.00 H +ATOM 3232 HA VAL A1033 15.874 28.681 -11.914 1.00 0.00 H +ATOM 3233 HB VAL A1033 15.473 30.187 -14.826 1.00 0.00 H +ATOM 3234 HG11 VAL A1033 17.368 28.574 -15.102 1.00 0.00 H +ATOM 3235 HG12 VAL A1033 15.796 28.002 -15.774 1.00 0.00 H +ATOM 3236 HG13 VAL A1033 16.193 27.156 -14.143 1.00 0.00 H +ATOM 3237 HG21 VAL A1033 13.629 28.274 -14.801 1.00 0.00 H +ATOM 3238 HG22 VAL A1033 13.857 28.175 -12.981 1.00 0.00 H +ATOM 3239 HG23 VAL A1033 13.432 29.903 -14.237 1.00 0.00 H +ATOM 3240 N ALA A1034 18.182 30.907 -12.956 1.00 0.00 N +ATOM 3241 CA ALA A1034 19.629 31.111 -13.012 1.00 0.00 C +ATOM 3242 C ALA A1034 20.340 30.942 -11.647 1.00 0.00 C +ATOM 3243 O ALA A1034 21.483 30.501 -11.609 1.00 0.00 O +ATOM 3244 CB ALA A1034 19.944 32.483 -13.608 1.00 0.00 C +ATOM 3245 H ALA A1034 17.411 31.705 -13.371 1.00 0.00 H +ATOM 3246 HA ALA A1034 19.890 30.271 -13.808 1.00 0.00 H +ATOM 3247 HB1 ALA A1034 20.365 32.297 -14.721 1.00 0.00 H +ATOM 3248 HB2 ALA A1034 19.085 33.146 -14.159 1.00 0.00 H +ATOM 3249 HB3 ALA A1034 20.444 33.236 -12.832 1.00 0.00 H +ATOM 3250 N SER A1035 19.700 31.321 -10.543 1.00 0.00 N +ATOM 3251 CA SER A1035 20.302 31.073 -9.223 1.00 0.00 C +ATOM 3252 C SER A1035 20.220 29.581 -8.869 1.00 0.00 C +ATOM 3253 O SER A1035 21.121 29.049 -8.208 1.00 0.00 O +ATOM 3254 CB SER A1035 19.723 31.981 -8.123 1.00 0.00 C +ATOM 3255 OG SER A1035 18.330 31.764 -7.878 1.00 0.00 O +ATOM 3256 H SER A1035 19.209 32.395 -10.587 1.00 0.00 H +ATOM 3257 HA SER A1035 21.481 31.174 -9.262 1.00 0.00 H +ATOM 3258 HB2 SER A1035 20.003 31.412 -7.124 1.00 0.00 H +ATOM 3259 HB3 SER A1035 19.864 33.140 -8.341 1.00 0.00 H +ATOM 3260 HG SER A1035 18.140 31.336 -6.791 1.00 0.00 H +ATOM 3261 N ASP A1036 19.167 28.894 -9.310 1.00 0.00 N +ATOM 3262 CA ASP A1036 19.138 27.420 -9.187 1.00 0.00 C +ATOM 3263 C ASP A1036 20.303 26.792 -9.965 1.00 0.00 C +ATOM 3264 O ASP A1036 20.898 25.821 -9.513 1.00 0.00 O +ATOM 3265 CB ASP A1036 17.800 26.825 -9.658 1.00 0.00 C +ATOM 3266 CG ASP A1036 16.692 26.865 -8.588 1.00 0.00 C +ATOM 3267 OD1 ASP A1036 16.943 27.221 -7.408 1.00 0.00 O +ATOM 3268 OD2 ASP A1036 15.527 26.532 -8.947 1.00 0.00 O1- +ATOM 3269 H ASP A1036 18.097 29.356 -9.452 1.00 0.00 H +ATOM 3270 HA ASP A1036 19.221 27.132 -8.037 1.00 0.00 H +ATOM 3271 HB2 ASP A1036 17.848 27.174 -10.796 1.00 0.00 H +ATOM 3272 HB3 ASP A1036 17.151 25.941 -10.150 1.00 0.00 H +ATOM 3273 N VAL A1037 20.630 27.331 -11.146 1.00 0.00 N +ATOM 3274 CA VAL A1037 21.775 26.804 -11.909 1.00 0.00 C +ATOM 3275 C VAL A1037 23.096 27.031 -11.151 1.00 0.00 C +ATOM 3276 O VAL A1037 23.970 26.161 -11.151 1.00 0.00 O +ATOM 3277 CB VAL A1037 21.836 27.379 -13.358 1.00 0.00 C +ATOM 3278 CG1 VAL A1037 23.199 27.090 -14.034 1.00 0.00 C +ATOM 3279 CG2 VAL A1037 20.699 26.810 -14.188 1.00 0.00 C +ATOM 3280 H VAL A1037 20.215 28.364 -11.530 1.00 0.00 H +ATOM 3281 HA VAL A1037 21.766 25.623 -12.011 1.00 0.00 H +ATOM 3282 HB VAL A1037 21.838 28.558 -13.496 1.00 0.00 H +ATOM 3283 HG11 VAL A1037 24.195 27.033 -13.367 1.00 0.00 H +ATOM 3284 HG12 VAL A1037 23.452 27.997 -14.752 1.00 0.00 H +ATOM 3285 HG13 VAL A1037 23.188 26.016 -14.540 1.00 0.00 H +ATOM 3286 HG21 VAL A1037 19.967 27.697 -14.544 1.00 0.00 H +ATOM 3287 HG22 VAL A1037 20.085 25.931 -13.658 1.00 0.00 H +ATOM 3288 HG23 VAL A1037 20.940 26.354 -15.264 1.00 0.00 H +ATOM 3289 N TRP A1038 23.256 28.203 -10.538 1.00 0.00 N +ATOM 3290 CA TRP A1038 24.409 28.435 -9.640 1.00 0.00 C +ATOM 3291 C TRP A1038 24.511 27.351 -8.553 1.00 0.00 C +ATOM 3292 O TRP A1038 25.580 26.755 -8.346 1.00 0.00 O +ATOM 3293 CB TRP A1038 24.348 29.833 -8.997 1.00 0.00 C +ATOM 3294 CG TRP A1038 25.469 30.115 -8.015 1.00 0.00 C +ATOM 3295 CD1 TRP A1038 25.638 29.562 -6.774 1.00 0.00 C +ATOM 3296 CD2 TRP A1038 26.564 31.032 -8.197 1.00 0.00 C +ATOM 3297 CE2 TRP A1038 27.359 30.973 -7.024 1.00 0.00 C +ATOM 3298 CE3 TRP A1038 26.942 31.904 -9.227 1.00 0.00 C +ATOM 3299 NE1 TRP A1038 26.778 30.067 -6.178 1.00 0.00 N +ATOM 3300 CZ2 TRP A1038 28.503 31.751 -6.854 1.00 0.00 C +ATOM 3301 CZ3 TRP A1038 28.102 32.669 -9.063 1.00 0.00 C +ATOM 3302 CH2 TRP A1038 28.861 32.588 -7.879 1.00 0.00 C +ATOM 3303 H TRP A1038 22.385 28.986 -10.622 1.00 0.00 H +ATOM 3304 HA TRP A1038 25.438 28.365 -10.230 1.00 0.00 H +ATOM 3305 HB2 TRP A1038 23.461 30.267 -8.352 1.00 0.00 H +ATOM 3306 HB3 TRP A1038 24.385 30.484 -9.991 1.00 0.00 H +ATOM 3307 HD1 TRP A1038 24.878 29.182 -5.957 1.00 0.00 H +ATOM 3308 HE1 TRP A1038 27.232 29.877 -5.099 1.00 0.00 H +ATOM 3309 HE3 TRP A1038 26.279 32.186 -10.161 1.00 0.00 H +ATOM 3310 HZ2 TRP A1038 28.976 31.310 -5.862 1.00 0.00 H +ATOM 3311 HZ3 TRP A1038 28.454 33.559 -9.759 1.00 0.00 H +ATOM 3312 HH2 TRP A1038 29.767 33.328 -7.727 1.00 0.00 H +ATOM 3313 N SER A1039 23.396 27.078 -7.877 1.00 0.00 N +ATOM 3314 CA SER A1039 23.367 26.049 -6.829 1.00 0.00 C +ATOM 3315 C SER A1039 23.675 24.663 -7.363 1.00 0.00 C +ATOM 3316 O SER A1039 24.371 23.889 -6.697 1.00 0.00 O +ATOM 3317 CB SER A1039 22.026 26.047 -6.073 1.00 0.00 C +ATOM 3318 OG SER A1039 21.766 27.336 -5.556 1.00 0.00 O +ATOM 3319 H SER A1039 22.757 28.053 -7.706 1.00 0.00 H +ATOM 3320 HA SER A1039 24.237 26.192 -6.036 1.00 0.00 H +ATOM 3321 HB2 SER A1039 20.931 25.881 -6.516 1.00 0.00 H +ATOM 3322 HB3 SER A1039 22.184 25.303 -5.157 1.00 0.00 H +ATOM 3323 HG SER A1039 22.685 28.066 -5.644 1.00 0.00 H +ATOM 3324 N PHE A1040 23.194 24.363 -8.572 1.00 0.00 N +ATOM 3325 CA PHE A1040 23.505 23.110 -9.232 1.00 0.00 C +ATOM 3326 C PHE A1040 25.023 22.950 -9.430 1.00 0.00 C +ATOM 3327 O PHE A1040 25.564 21.855 -9.280 1.00 0.00 O +ATOM 3328 CB PHE A1040 22.792 22.983 -10.587 1.00 0.00 C +ATOM 3329 CG PHE A1040 23.326 21.858 -11.426 1.00 0.00 C +ATOM 3330 CD1 PHE A1040 22.912 20.558 -11.200 1.00 0.00 C +ATOM 3331 CD2 PHE A1040 24.287 22.099 -12.407 1.00 0.00 C +ATOM 3332 CE1 PHE A1040 23.435 19.506 -11.945 1.00 0.00 C +ATOM 3333 CE2 PHE A1040 24.815 21.057 -13.162 1.00 0.00 C +ATOM 3334 CZ PHE A1040 24.378 19.764 -12.942 1.00 0.00 C +ATOM 3335 H PHE A1040 22.415 25.104 -9.029 1.00 0.00 H +ATOM 3336 HA PHE A1040 23.147 22.221 -8.540 1.00 0.00 H +ATOM 3337 HB2 PHE A1040 21.650 22.697 -10.457 1.00 0.00 H +ATOM 3338 HB3 PHE A1040 23.071 23.880 -11.307 1.00 0.00 H +ATOM 3339 HD1 PHE A1040 22.600 20.212 -10.113 1.00 0.00 H +ATOM 3340 HD2 PHE A1040 24.817 23.125 -12.658 1.00 0.00 H +ATOM 3341 HE1 PHE A1040 23.545 18.477 -11.369 1.00 0.00 H +ATOM 3342 HE2 PHE A1040 25.875 21.338 -13.608 1.00 0.00 H +ATOM 3343 HZ PHE A1040 25.209 19.132 -13.503 1.00 0.00 H +ATOM 3344 N GLY A1041 25.704 24.041 -9.758 1.00 0.00 N +ATOM 3345 CA GLY A1041 27.173 24.007 -9.813 1.00 0.00 C +ATOM 3346 C GLY A1041 27.817 23.566 -8.498 1.00 0.00 C +ATOM 3347 O GLY A1041 28.793 22.805 -8.502 1.00 0.00 O +ATOM 3348 H GLY A1041 25.413 25.152 -10.022 1.00 0.00 H +ATOM 3349 HA2 GLY A1041 27.315 23.420 -10.839 1.00 0.00 H +ATOM 3350 HA3 GLY A1041 27.772 25.008 -10.050 1.00 0.00 H +ATOM 3351 N VAL A1042 27.270 24.037 -7.379 1.00 0.00 N +ATOM 3352 CA VAL A1042 27.746 23.645 -6.044 1.00 0.00 C +ATOM 3353 C VAL A1042 27.457 22.154 -5.776 1.00 0.00 C +ATOM 3354 O VAL A1042 28.312 21.437 -5.245 1.00 0.00 O +ATOM 3355 CB VAL A1042 27.204 24.610 -4.921 1.00 0.00 C +ATOM 3356 CG1 VAL A1042 27.834 24.307 -3.558 1.00 0.00 C +ATOM 3357 CG2 VAL A1042 27.460 26.078 -5.287 1.00 0.00 C +ATOM 3358 H VAL A1042 26.555 24.968 -7.489 1.00 0.00 H +ATOM 3359 HA VAL A1042 28.918 23.772 -6.150 1.00 0.00 H +ATOM 3360 HB VAL A1042 26.021 24.583 -4.856 1.00 0.00 H +ATOM 3361 HG11 VAL A1042 27.366 23.374 -2.991 1.00 0.00 H +ATOM 3362 HG12 VAL A1042 28.960 23.969 -3.774 1.00 0.00 H +ATOM 3363 HG13 VAL A1042 27.841 25.215 -2.775 1.00 0.00 H +ATOM 3364 HG21 VAL A1042 27.036 26.825 -6.118 1.00 0.00 H +ATOM 3365 HG22 VAL A1042 26.884 26.780 -4.507 1.00 0.00 H +ATOM 3366 HG23 VAL A1042 28.603 26.401 -5.111 1.00 0.00 H +ATOM 3367 N VAL A1043 26.286 21.664 -6.187 1.00 0.00 N +ATOM 3368 CA VAL A1043 25.994 20.225 -6.107 1.00 0.00 C +ATOM 3369 C VAL A1043 27.025 19.403 -6.880 1.00 0.00 C +ATOM 3370 O VAL A1043 27.496 18.369 -6.402 1.00 0.00 O +ATOM 3371 CB VAL A1043 24.555 19.904 -6.610 1.00 0.00 C +ATOM 3372 CG1 VAL A1043 24.372 18.410 -6.831 1.00 0.00 C +ATOM 3373 CG2 VAL A1043 23.523 20.421 -5.612 1.00 0.00 C +ATOM 3374 H VAL A1043 25.382 22.371 -5.926 1.00 0.00 H +ATOM 3375 HA VAL A1043 26.260 19.871 -5.008 1.00 0.00 H +ATOM 3376 HB VAL A1043 24.279 20.191 -7.725 1.00 0.00 H +ATOM 3377 HG11 VAL A1043 24.955 18.044 -7.803 1.00 0.00 H +ATOM 3378 HG12 VAL A1043 23.330 17.925 -7.140 1.00 0.00 H +ATOM 3379 HG13 VAL A1043 24.499 17.932 -5.741 1.00 0.00 H +ATOM 3380 HG21 VAL A1043 23.162 21.519 -5.906 1.00 0.00 H +ATOM 3381 HG22 VAL A1043 23.975 20.399 -4.507 1.00 0.00 H +ATOM 3382 HG23 VAL A1043 22.563 19.733 -5.513 1.00 0.00 H +ATOM 3383 N LEU A1044 27.376 19.849 -8.085 1.00 0.00 N +ATOM 3384 CA LEU A1044 28.343 19.130 -8.902 1.00 0.00 C +ATOM 3385 C LEU A1044 29.717 19.092 -8.201 1.00 0.00 C +ATOM 3386 O LEU A1044 30.386 18.067 -8.205 1.00 0.00 O +ATOM 3387 CB LEU A1044 28.442 19.772 -10.280 1.00 0.00 C +ATOM 3388 CG LEU A1044 29.208 19.095 -11.412 1.00 0.00 C +ATOM 3389 CD1 LEU A1044 28.763 17.647 -11.627 1.00 0.00 C +ATOM 3390 CD2 LEU A1044 29.013 19.915 -12.694 1.00 0.00 C +ATOM 3391 H LEU A1044 27.105 20.943 -8.428 1.00 0.00 H +ATOM 3392 HA LEU A1044 27.739 18.111 -8.970 1.00 0.00 H +ATOM 3393 HB2 LEU A1044 27.261 19.883 -10.421 1.00 0.00 H +ATOM 3394 HB3 LEU A1044 29.091 20.763 -10.190 1.00 0.00 H +ATOM 3395 HG LEU A1044 30.308 18.934 -11.000 1.00 0.00 H +ATOM 3396 HD11 LEU A1044 27.831 17.457 -12.336 1.00 0.00 H +ATOM 3397 HD12 LEU A1044 29.719 17.031 -11.999 1.00 0.00 H +ATOM 3398 HD13 LEU A1044 28.552 17.047 -10.618 1.00 0.00 H +ATOM 3399 HD21 LEU A1044 28.838 19.096 -13.537 1.00 0.00 H +ATOM 3400 HD22 LEU A1044 30.075 20.216 -13.153 1.00 0.00 H +ATOM 3401 HD23 LEU A1044 28.457 21.051 -13.012 1.00 0.00 H +ATOM 3402 N TYR A1045 30.097 20.205 -7.579 1.00 0.00 N +ATOM 3403 CA TYR A1045 31.265 20.277 -6.697 1.00 0.00 C +ATOM 3404 C TYR A1045 31.160 19.242 -5.558 1.00 0.00 C +ATOM 3405 O TYR A1045 32.089 18.441 -5.365 1.00 0.00 O +ATOM 3406 CB TYR A1045 31.465 21.707 -6.158 1.00 0.00 C +ATOM 3407 CG TYR A1045 32.569 21.818 -5.141 1.00 0.00 C +ATOM 3408 CD1 TYR A1045 33.877 22.129 -5.525 1.00 0.00 C +ATOM 3409 CD2 TYR A1045 32.320 21.576 -3.797 1.00 0.00 C +ATOM 3410 CE1 TYR A1045 34.891 22.206 -4.589 1.00 0.00 C +ATOM 3411 CE2 TYR A1045 33.311 21.656 -2.867 1.00 0.00 C +ATOM 3412 CZ TYR A1045 34.605 21.968 -3.265 1.00 0.00 C +ATOM 3413 OH TYR A1045 35.603 22.032 -2.327 1.00 0.00 O +ATOM 3414 H TYR A1045 29.549 21.246 -7.592 1.00 0.00 H +ATOM 3415 HA TYR A1045 32.330 19.995 -7.131 1.00 0.00 H +ATOM 3416 HB2 TYR A1045 30.630 22.296 -5.556 1.00 0.00 H +ATOM 3417 HB3 TYR A1045 31.789 22.296 -7.138 1.00 0.00 H +ATOM 3418 HD1 TYR A1045 34.267 22.588 -6.545 1.00 0.00 H +ATOM 3419 HD2 TYR A1045 31.260 21.595 -3.275 1.00 0.00 H +ATOM 3420 HE1 TYR A1045 36.025 22.239 -4.915 1.00 0.00 H +ATOM 3421 HE2 TYR A1045 33.026 21.832 -1.734 1.00 0.00 H +ATOM 3422 HH TYR A1045 36.326 22.936 -2.557 1.00 0.00 H +ATOM 3423 N GLU A1046 30.022 19.218 -4.850 1.00 0.00 N +ATOM 3424 CA GLU A1046 29.819 18.272 -3.751 1.00 0.00 C +ATOM 3425 C GLU A1046 30.086 16.843 -4.213 1.00 0.00 C +ATOM 3426 O GLU A1046 30.810 16.099 -3.560 1.00 0.00 O +ATOM 3427 CB GLU A1046 28.378 18.327 -3.197 1.00 0.00 C +ATOM 3428 CG GLU A1046 27.959 19.604 -2.517 1.00 0.00 C +ATOM 3429 CD GLU A1046 26.601 19.447 -1.868 1.00 0.00 C +ATOM 3430 OE1 GLU A1046 26.557 18.839 -0.768 1.00 0.00 O +ATOM 3431 OE2 GLU A1046 25.578 19.896 -2.469 1.00 0.00 O1- +ATOM 3432 H GLU A1046 29.796 20.347 -4.604 1.00 0.00 H +ATOM 3433 HA GLU A1046 30.536 18.525 -2.834 1.00 0.00 H +ATOM 3434 HB2 GLU A1046 28.571 17.683 -2.218 1.00 0.00 H +ATOM 3435 HB3 GLU A1046 27.767 17.540 -3.848 1.00 0.00 H +ATOM 3436 HG2 GLU A1046 28.040 20.681 -3.009 1.00 0.00 H +ATOM 3437 HG3 GLU A1046 28.621 19.761 -1.530 1.00 0.00 H +ATOM 3438 N LEU A1047 29.508 16.490 -5.356 1.00 0.00 N +ATOM 3439 CA LEU A1047 29.594 15.147 -5.908 1.00 0.00 C +ATOM 3440 C LEU A1047 31.054 14.779 -6.181 1.00 0.00 C +ATOM 3441 O LEU A1047 31.516 13.728 -5.759 1.00 0.00 O +ATOM 3442 CB LEU A1047 28.782 15.050 -7.199 1.00 0.00 C +ATOM 3443 CG LEU A1047 27.254 15.134 -7.077 1.00 0.00 C +ATOM 3444 CD1 LEU A1047 26.618 14.959 -8.441 1.00 0.00 C +ATOM 3445 CD2 LEU A1047 26.724 14.105 -6.097 1.00 0.00 C +ATOM 3446 H LEU A1047 29.207 17.308 -6.146 1.00 0.00 H +ATOM 3447 HA LEU A1047 29.412 14.443 -4.973 1.00 0.00 H +ATOM 3448 HB2 LEU A1047 29.172 15.837 -7.999 1.00 0.00 H +ATOM 3449 HB3 LEU A1047 29.053 14.036 -7.762 1.00 0.00 H +ATOM 3450 HG LEU A1047 26.853 16.169 -6.660 1.00 0.00 H +ATOM 3451 HD11 LEU A1047 25.448 15.168 -8.469 1.00 0.00 H +ATOM 3452 HD12 LEU A1047 27.123 15.767 -9.164 1.00 0.00 H +ATOM 3453 HD13 LEU A1047 26.707 13.855 -8.892 1.00 0.00 H +ATOM 3454 HD21 LEU A1047 26.726 12.967 -6.461 1.00 0.00 H +ATOM 3455 HD22 LEU A1047 25.625 14.531 -6.218 1.00 0.00 H +ATOM 3456 HD23 LEU A1047 27.183 14.124 -4.997 1.00 0.00 H +ATOM 3457 N PHE A1048 31.782 15.674 -6.837 1.00 0.00 N +ATOM 3458 CA PHE A1048 33.166 15.363 -7.218 1.00 0.00 C +ATOM 3459 C PHE A1048 34.208 15.498 -6.097 1.00 0.00 C +ATOM 3460 O PHE A1048 35.348 15.054 -6.261 1.00 0.00 O +ATOM 3461 CB PHE A1048 33.524 16.084 -8.520 1.00 0.00 C +ATOM 3462 CG PHE A1048 32.998 15.369 -9.720 1.00 0.00 C +ATOM 3463 CD1 PHE A1048 31.665 15.516 -10.107 1.00 0.00 C +ATOM 3464 CD2 PHE A1048 33.800 14.483 -10.423 1.00 0.00 C +ATOM 3465 CE1 PHE A1048 31.164 14.836 -11.195 1.00 0.00 C +ATOM 3466 CE2 PHE A1048 33.298 13.789 -11.505 1.00 0.00 C +ATOM 3467 CZ PHE A1048 31.980 13.957 -11.893 1.00 0.00 C +ATOM 3468 H PHE A1048 31.637 16.840 -6.937 1.00 0.00 H +ATOM 3469 HA PHE A1048 33.351 14.241 -7.561 1.00 0.00 H +ATOM 3470 HB2 PHE A1048 33.765 17.130 -8.006 1.00 0.00 H +ATOM 3471 HB3 PHE A1048 34.197 16.583 -9.385 1.00 0.00 H +ATOM 3472 HD1 PHE A1048 31.169 16.545 -9.815 1.00 0.00 H +ATOM 3473 HD2 PHE A1048 34.890 14.231 -10.028 1.00 0.00 H +ATOM 3474 HE1 PHE A1048 30.005 14.716 -11.388 1.00 0.00 H +ATOM 3475 HE2 PHE A1048 34.014 13.026 -12.055 1.00 0.00 H +ATOM 3476 HZ PHE A1048 31.872 13.507 -12.981 1.00 0.00 H +ATOM 3477 N THR A1049 33.807 16.050 -4.952 1.00 0.00 N +ATOM 3478 CA THR A1049 34.608 15.999 -3.729 1.00 0.00 C +ATOM 3479 C THR A1049 34.266 14.754 -2.900 1.00 0.00 C +ATOM 3480 O THR A1049 34.859 14.523 -1.850 1.00 0.00 O +ATOM 3481 CB THR A1049 34.407 17.236 -2.827 1.00 0.00 C +ATOM 3482 CG2 THR A1049 34.798 18.511 -3.554 1.00 0.00 C +ATOM 3483 OG1 THR A1049 33.048 17.295 -2.385 1.00 0.00 O +ATOM 3484 H THR A1049 32.862 16.730 -4.791 1.00 0.00 H +ATOM 3485 HA THR A1049 35.770 15.761 -3.858 1.00 0.00 H +ATOM 3486 HB THR A1049 35.142 17.049 -1.911 1.00 0.00 H +ATOM 3487 HG1 THR A1049 32.948 18.059 -1.484 1.00 0.00 H +ATOM 3488 HG21 THR A1049 35.994 18.551 -3.491 1.00 0.00 H +ATOM 3489 HG22 THR A1049 34.424 18.626 -4.672 1.00 0.00 H +ATOM 3490 HG23 THR A1049 34.339 19.375 -2.873 1.00 0.00 H +ATOM 3491 N TYR A1050 33.290 13.976 -3.359 1.00 0.00 N +ATOM 3492 CA TYR A1050 32.810 12.797 -2.623 1.00 0.00 C +ATOM 3493 C TYR A1050 32.429 13.112 -1.167 1.00 0.00 C +ATOM 3494 O TYR A1050 32.564 12.261 -0.278 1.00 0.00 O +ATOM 3495 CB TYR A1050 33.854 11.671 -2.709 1.00 0.00 C +ATOM 3496 CG TYR A1050 33.894 11.008 -4.061 1.00 0.00 C +ATOM 3497 CD1 TYR A1050 34.724 11.478 -5.081 1.00 0.00 C +ATOM 3498 CD2 TYR A1050 33.078 9.923 -4.334 1.00 0.00 C +ATOM 3499 CE1 TYR A1050 34.739 10.859 -6.334 1.00 0.00 C +ATOM 3500 CE2 TYR A1050 33.090 9.302 -5.570 1.00 0.00 C +ATOM 3501 CZ TYR A1050 33.912 9.765 -6.563 1.00 0.00 C +ATOM 3502 OH TYR A1050 33.894 9.118 -7.783 1.00 0.00 O +ATOM 3503 H TYR A1050 32.685 14.124 -4.352 1.00 0.00 H +ATOM 3504 HA TYR A1050 31.723 12.600 -3.035 1.00 0.00 H +ATOM 3505 HB2 TYR A1050 34.802 12.207 -2.200 1.00 0.00 H +ATOM 3506 HB3 TYR A1050 34.487 10.711 -2.350 1.00 0.00 H +ATOM 3507 HD1 TYR A1050 35.622 12.233 -4.904 1.00 0.00 H +ATOM 3508 HD2 TYR A1050 32.328 9.781 -3.439 1.00 0.00 H +ATOM 3509 HE1 TYR A1050 35.583 11.308 -7.036 1.00 0.00 H +ATOM 3510 HE2 TYR A1050 33.035 8.122 -5.612 1.00 0.00 H +ATOM 3511 HH TYR A1050 34.858 9.394 -8.409 1.00 0.00 H +ATOM 3512 N ILE A1051 31.940 14.337 -0.944 1.00 0.00 N +ATOM 3513 CA ILE A1051 31.488 14.811 0.368 1.00 0.00 C +ATOM 3514 C ILE A1051 32.607 14.785 1.423 1.00 0.00 C +ATOM 3515 O ILE A1051 32.364 14.500 2.596 1.00 0.00 O +ATOM 3516 CB ILE A1051 30.249 13.999 0.886 1.00 0.00 C +ATOM 3517 CG1 ILE A1051 29.283 13.646 -0.257 1.00 0.00 C +ATOM 3518 CG2 ILE A1051 29.510 14.786 1.975 1.00 0.00 C +ATOM 3519 CD1 ILE A1051 28.731 14.850 -1.010 1.00 0.00 C +ATOM 3520 H ILE A1051 32.067 15.297 -1.621 1.00 0.00 H +ATOM 3521 HA ILE A1051 31.342 15.994 0.339 1.00 0.00 H +ATOM 3522 HB ILE A1051 30.671 12.997 1.363 1.00 0.00 H +ATOM 3523 HG12 ILE A1051 29.741 12.867 -1.025 1.00 0.00 H +ATOM 3524 HG13 ILE A1051 28.331 13.103 0.200 1.00 0.00 H +ATOM 3525 HG21 ILE A1051 28.456 15.264 1.732 1.00 0.00 H +ATOM 3526 HG22 ILE A1051 29.485 14.233 3.031 1.00 0.00 H +ATOM 3527 HG23 ILE A1051 29.974 15.865 2.253 1.00 0.00 H +ATOM 3528 HD11 ILE A1051 28.042 14.523 -1.917 1.00 0.00 H +ATOM 3529 HD12 ILE A1051 28.136 15.643 -0.342 1.00 0.00 H +ATOM 3530 HD13 ILE A1051 29.605 15.490 -1.518 1.00 0.00 H +ATOM 3531 N GLU A1052 33.836 15.081 1.009 1.00 0.00 N +ATOM 3532 CA GLU A1052 34.947 15.132 1.946 1.00 0.00 C +ATOM 3533 C GLU A1052 34.723 16.366 2.815 1.00 0.00 C +ATOM 3534 O GLU A1052 34.601 17.479 2.308 1.00 0.00 O +ATOM 3535 CB GLU A1052 36.293 15.187 1.213 1.00 0.00 C +ATOM 3536 CG GLU A1052 37.503 15.024 2.136 1.00 0.00 C +ATOM 3537 CD GLU A1052 38.837 15.060 1.407 1.00 0.00 C +ATOM 3538 OE1 GLU A1052 38.855 15.116 0.157 1.00 0.00 O +ATOM 3539 OE2 GLU A1052 39.881 15.038 2.097 1.00 0.00 O1- +ATOM 3540 H GLU A1052 33.925 15.659 -0.015 1.00 0.00 H +ATOM 3541 HA GLU A1052 34.963 14.048 2.435 1.00 0.00 H +ATOM 3542 HB2 GLU A1052 36.292 14.390 0.345 1.00 0.00 H +ATOM 3543 HB3 GLU A1052 36.292 16.281 0.753 1.00 0.00 H +ATOM 3544 HG2 GLU A1052 37.699 15.893 2.925 1.00 0.00 H +ATOM 3545 HG3 GLU A1052 37.589 13.922 2.586 1.00 0.00 H +ATOM 3546 N LYS A1053 34.638 16.150 4.123 1.00 0.00 N +ATOM 3547 CA LYS A1053 34.209 17.189 5.066 1.00 0.00 C +ATOM 3548 C LYS A1053 35.068 18.442 5.025 1.00 0.00 C +ATOM 3549 O LYS A1053 34.531 19.563 5.044 1.00 0.00 O +ATOM 3550 CB LYS A1053 34.191 16.645 6.495 1.00 0.00 C +ATOM 3551 CG LYS A1053 33.627 17.633 7.509 1.00 0.00 C +ATOM 3552 CD LYS A1053 33.947 16.374 8.339 1.00 0.00 C +ATOM 3553 CE LYS A1053 32.854 15.956 9.309 1.00 0.00 C +ATOM 3554 NZ LYS A1053 33.366 16.808 10.315 1.00 0.00 N1+ +ATOM 3555 H LYS A1053 35.175 15.167 4.519 1.00 0.00 H +ATOM 3556 HA LYS A1053 33.078 17.425 4.774 1.00 0.00 H +ATOM 3557 HB2 LYS A1053 35.330 16.380 6.752 1.00 0.00 H +ATOM 3558 HB3 LYS A1053 33.390 15.783 6.269 1.00 0.00 H +ATOM 3559 HG2 LYS A1053 34.123 18.716 7.549 1.00 0.00 H +ATOM 3560 HG3 LYS A1053 32.484 17.964 7.458 1.00 0.00 H +ATOM 3561 HD2 LYS A1053 35.054 16.671 8.720 1.00 0.00 H +ATOM 3562 HD3 LYS A1053 34.467 15.300 8.138 1.00 0.00 H +ATOM 3563 HE2 LYS A1053 32.621 14.780 9.443 1.00 0.00 H +ATOM 3564 HE3 LYS A1053 31.656 16.075 9.282 1.00 0.00 H +ATOM 3565 HZ1 LYS A1053 34.292 17.336 10.884 1.00 0.00 H +ATOM 3566 HZ2 LYS A1053 32.613 17.718 10.549 1.00 0.00 H +ATOM 3567 HZ3 LYS A1053 33.244 16.083 11.271 1.00 0.00 H +ATOM 3568 N SER A1054 36.388 18.255 4.954 1.00 0.00 N +ATOM 3569 CA SER A1054 37.323 19.383 4.921 1.00 0.00 C +ATOM 3570 C SER A1054 37.235 20.193 3.624 1.00 0.00 C +ATOM 3571 O SER A1054 37.812 21.281 3.536 1.00 0.00 O +ATOM 3572 CB SER A1054 38.773 18.902 5.112 1.00 0.00 C +ATOM 3573 OG SER A1054 39.212 18.134 4.000 1.00 0.00 O +ATOM 3574 H SER A1054 37.028 17.312 5.289 1.00 0.00 H +ATOM 3575 HA SER A1054 36.973 20.190 5.728 1.00 0.00 H +ATOM 3576 HB2 SER A1054 39.787 19.524 5.236 1.00 0.00 H +ATOM 3577 HB3 SER A1054 38.656 18.779 6.299 1.00 0.00 H +ATOM 3578 HG SER A1054 39.998 17.379 4.461 1.00 0.00 H +ATOM 3579 N LYS A1055 36.539 19.657 2.622 1.00 0.00 N +ATOM 3580 CA LYS A1055 36.389 20.321 1.325 1.00 0.00 C +ATOM 3581 C LYS A1055 34.948 20.766 1.055 1.00 0.00 C +ATOM 3582 O LYS A1055 34.625 21.142 -0.078 1.00 0.00 O +ATOM 3583 CB LYS A1055 36.841 19.380 0.205 1.00 0.00 C +ATOM 3584 CG LYS A1055 38.277 18.842 0.347 1.00 0.00 C +ATOM 3585 CD LYS A1055 39.294 19.959 0.232 1.00 0.00 C +ATOM 3586 CE LYS A1055 40.709 19.422 0.023 1.00 0.00 C +ATOM 3587 NZ LYS A1055 41.186 18.627 1.184 1.00 0.00 N1+ +ATOM 3588 H LYS A1055 36.325 18.511 2.489 1.00 0.00 H +ATOM 3589 HA LYS A1055 36.964 21.355 1.381 1.00 0.00 H +ATOM 3590 HB2 LYS A1055 36.954 19.561 -0.977 1.00 0.00 H +ATOM 3591 HB3 LYS A1055 35.765 18.907 -0.021 1.00 0.00 H +ATOM 3592 HG2 LYS A1055 37.580 17.879 0.201 1.00 0.00 H +ATOM 3593 HG3 LYS A1055 38.999 17.963 0.708 1.00 0.00 H +ATOM 3594 HD2 LYS A1055 39.135 20.683 -0.701 1.00 0.00 H +ATOM 3595 HD3 LYS A1055 39.356 20.699 1.166 1.00 0.00 H +ATOM 3596 HE2 LYS A1055 41.421 20.328 -0.312 1.00 0.00 H +ATOM 3597 HE3 LYS A1055 40.749 18.899 -1.054 1.00 0.00 H +ATOM 3598 HZ1 LYS A1055 41.879 17.795 0.668 1.00 0.00 H +ATOM 3599 HZ2 LYS A1055 40.779 18.043 2.148 1.00 0.00 H +ATOM 3600 HZ3 LYS A1055 42.004 19.204 1.861 1.00 0.00 H +ATOM 3601 N SER A1056 34.091 20.727 2.075 1.00 0.00 N +ATOM 3602 CA SER A1056 32.694 21.129 1.921 1.00 0.00 C +ATOM 3603 C SER A1056 32.636 22.610 1.546 1.00 0.00 C +ATOM 3604 O SER A1056 33.552 23.360 1.881 1.00 0.00 O +ATOM 3605 CB SER A1056 31.906 20.896 3.219 1.00 0.00 C +ATOM 3606 OG SER A1056 32.272 21.829 4.221 1.00 0.00 O +ATOM 3607 H SER A1056 34.502 20.680 3.179 1.00 0.00 H +ATOM 3608 HA SER A1056 32.525 20.285 1.096 1.00 0.00 H +ATOM 3609 HB2 SER A1056 31.234 20.223 2.492 1.00 0.00 H +ATOM 3610 HB3 SER A1056 31.242 20.303 4.025 1.00 0.00 H +ATOM 3611 HG SER A1056 32.676 21.260 5.182 1.00 0.00 H +ATOM 3612 N PRO A1057 31.566 23.037 0.847 1.00 0.00 N +ATOM 3613 CA PRO A1057 31.440 24.465 0.524 1.00 0.00 C +ATOM 3614 C PRO A1057 31.525 25.401 1.746 1.00 0.00 C +ATOM 3615 O PRO A1057 32.208 26.431 1.664 1.00 0.00 O +ATOM 3616 CB PRO A1057 30.085 24.544 -0.208 1.00 0.00 C +ATOM 3617 CG PRO A1057 29.934 23.185 -0.838 1.00 0.00 C +ATOM 3618 CD PRO A1057 30.535 22.227 0.171 1.00 0.00 C +ATOM 3619 HA PRO A1057 32.422 24.565 -0.131 1.00 0.00 H +ATOM 3620 HB2 PRO A1057 28.901 24.582 -0.053 1.00 0.00 H +ATOM 3621 HB3 PRO A1057 30.181 25.721 -0.374 1.00 0.00 H +ATOM 3622 HG2 PRO A1057 29.805 23.684 -1.909 1.00 0.00 H +ATOM 3623 HG3 PRO A1057 29.621 22.202 -1.454 1.00 0.00 H +ATOM 3624 HD2 PRO A1057 29.584 21.824 0.775 1.00 0.00 H +ATOM 3625 HD3 PRO A1057 30.864 21.147 -0.225 1.00 0.00 H +ATOM 3626 N PRO A1058 30.874 25.056 2.879 1.00 0.00 N +ATOM 3627 CA PRO A1058 31.084 25.937 4.031 1.00 0.00 C +ATOM 3628 C PRO A1058 32.537 26.012 4.492 1.00 0.00 C +ATOM 3629 O PRO A1058 33.024 27.105 4.769 1.00 0.00 O +ATOM 3630 CB PRO A1058 30.202 25.312 5.119 1.00 0.00 C +ATOM 3631 CG PRO A1058 29.122 24.640 4.357 1.00 0.00 C +ATOM 3632 CD PRO A1058 29.800 24.077 3.143 1.00 0.00 C +ATOM 3633 HA PRO A1058 30.744 27.071 3.963 1.00 0.00 H +ATOM 3634 HB2 PRO A1058 30.653 24.711 6.052 1.00 0.00 H +ATOM 3635 HB3 PRO A1058 29.650 26.071 5.865 1.00 0.00 H +ATOM 3636 HG2 PRO A1058 28.646 23.862 5.131 1.00 0.00 H +ATOM 3637 HG3 PRO A1058 28.116 25.191 4.026 1.00 0.00 H +ATOM 3638 HD2 PRO A1058 29.260 23.057 3.521 1.00 0.00 H +ATOM 3639 HD3 PRO A1058 30.108 23.233 2.361 1.00 0.00 H +ATOM 3640 N ALA A1059 33.223 24.873 4.568 1.00 0.00 N +ATOM 3641 CA ALA A1059 34.618 24.861 5.018 1.00 0.00 C +ATOM 3642 C ALA A1059 35.524 25.676 4.091 1.00 0.00 C +ATOM 3643 O ALA A1059 36.369 26.458 4.566 1.00 0.00 O +ATOM 3644 CB ALA A1059 35.129 23.427 5.145 1.00 0.00 C +ATOM 3645 H ALA A1059 32.746 23.928 5.101 1.00 0.00 H +ATOM 3646 HA ALA A1059 34.671 25.326 6.117 1.00 0.00 H +ATOM 3647 HB1 ALA A1059 36.323 23.553 5.254 1.00 0.00 H +ATOM 3648 HB2 ALA A1059 35.104 22.546 4.350 1.00 0.00 H +ATOM 3649 HB3 ALA A1059 34.845 23.062 6.254 1.00 0.00 H +ATOM 3650 N GLU A1060 35.341 25.518 2.777 1.00 0.00 N +ATOM 3651 CA GLU A1060 36.210 26.183 1.799 1.00 0.00 C +ATOM 3652 C GLU A1060 35.956 27.676 1.701 1.00 0.00 C +ATOM 3653 O GLU A1060 36.898 28.471 1.647 1.00 0.00 O +ATOM 3654 CB GLU A1060 36.106 25.523 0.421 1.00 0.00 C +ATOM 3655 CG GLU A1060 36.844 24.190 0.360 1.00 0.00 C +ATOM 3656 CD GLU A1060 38.358 24.394 0.438 1.00 0.00 C +ATOM 3657 OE1 GLU A1060 38.959 24.662 -0.608 1.00 0.00 O +ATOM 3658 OE2 GLU A1060 38.939 24.341 1.548 1.00 0.00 O1- +ATOM 3659 H GLU A1060 34.500 24.864 2.284 1.00 0.00 H +ATOM 3660 HA GLU A1060 37.281 25.946 2.257 1.00 0.00 H +ATOM 3661 HB2 GLU A1060 35.260 25.447 -0.412 1.00 0.00 H +ATOM 3662 HB3 GLU A1060 36.826 26.167 -0.270 1.00 0.00 H +ATOM 3663 HG2 GLU A1060 35.809 23.561 0.401 1.00 0.00 H +ATOM 3664 HG3 GLU A1060 37.137 23.030 0.184 1.00 0.00 H +ATOM 3665 N PHE A1061 34.689 28.069 1.690 1.00 0.00 N +ATOM 3666 CA PHE A1061 34.366 29.491 1.679 1.00 0.00 C +ATOM 3667 C PHE A1061 34.807 30.187 2.975 1.00 0.00 C +ATOM 3668 O PHE A1061 35.310 31.307 2.929 1.00 0.00 O +ATOM 3669 CB PHE A1061 32.876 29.720 1.417 1.00 0.00 C +ATOM 3670 CG PHE A1061 32.500 29.682 -0.043 1.00 0.00 C +ATOM 3671 CD1 PHE A1061 33.108 30.533 -0.950 1.00 0.00 C +ATOM 3672 CD2 PHE A1061 31.513 28.821 -0.504 1.00 0.00 C +ATOM 3673 CE1 PHE A1061 32.745 30.534 -2.287 1.00 0.00 C +ATOM 3674 CE2 PHE A1061 31.136 28.819 -1.855 1.00 0.00 C +ATOM 3675 CZ PHE A1061 31.759 29.664 -2.744 1.00 0.00 C +ATOM 3676 H PHE A1061 33.792 27.426 2.089 1.00 0.00 H +ATOM 3677 HA PHE A1061 35.041 30.099 0.927 1.00 0.00 H +ATOM 3678 HB2 PHE A1061 32.386 30.805 1.551 1.00 0.00 H +ATOM 3679 HB3 PHE A1061 32.177 29.289 2.284 1.00 0.00 H +ATOM 3680 HD1 PHE A1061 33.729 31.379 -0.409 1.00 0.00 H +ATOM 3681 HD2 PHE A1061 30.872 28.141 0.213 1.00 0.00 H +ATOM 3682 HE1 PHE A1061 33.313 31.186 -3.091 1.00 0.00 H +ATOM 3683 HE2 PHE A1061 30.061 28.499 -2.240 1.00 0.00 H +ATOM 3684 HZ PHE A1061 31.343 29.708 -3.854 1.00 0.00 H +ATOM 3685 N MET A1062 34.626 29.537 4.124 1.00 0.00 N +ATOM 3686 CA MET A1062 35.089 30.113 5.393 1.00 0.00 C +ATOM 3687 C MET A1062 36.615 30.255 5.395 1.00 0.00 C +ATOM 3688 O MET A1062 37.140 31.232 5.927 1.00 0.00 O +ATOM 3689 CB MET A1062 34.631 29.277 6.597 1.00 0.00 C +ATOM 3690 CG MET A1062 33.146 29.431 6.948 1.00 0.00 C +ATOM 3691 SD MET A1062 32.591 31.119 7.221 1.00 0.00 S +ATOM 3692 CE MET A1062 33.696 31.592 8.579 1.00 0.00 C +ATOM 3693 H MET A1062 34.469 28.379 4.271 1.00 0.00 H +ATOM 3694 HA MET A1062 34.441 31.099 5.336 1.00 0.00 H +ATOM 3695 HB2 MET A1062 35.044 29.727 7.625 1.00 0.00 H +ATOM 3696 HB3 MET A1062 35.114 28.194 6.746 1.00 0.00 H +ATOM 3697 HG2 MET A1062 32.967 28.335 7.404 1.00 0.00 H +ATOM 3698 HG3 MET A1062 31.963 29.494 7.134 1.00 0.00 H +ATOM 3699 HE1 MET A1062 32.949 32.283 9.191 1.00 0.00 H +ATOM 3700 HE2 MET A1062 34.548 32.185 8.007 1.00 0.00 H +ATOM 3701 HE3 MET A1062 33.608 30.675 9.337 1.00 0.00 H +ATOM 3702 N ARG A1063 37.315 29.302 4.787 1.00 0.00 N +ATOM 3703 CA ARG A1063 38.764 29.421 4.622 1.00 0.00 C +ATOM 3704 C ARG A1063 39.119 30.645 3.776 1.00 0.00 C +ATOM 3705 O ARG A1063 39.965 31.473 4.160 1.00 0.00 O +ATOM 3706 CB ARG A1063 39.342 28.146 3.999 1.00 0.00 C +ATOM 3707 CG ARG A1063 40.857 28.202 3.800 1.00 0.00 C +ATOM 3708 CD ARG A1063 41.401 26.963 3.106 1.00 0.00 C +ATOM 3709 NE ARG A1063 40.836 26.757 1.772 1.00 0.00 N +ATOM 3710 CZ ARG A1063 41.118 27.473 0.682 1.00 0.00 C +ATOM 3711 NH1 ARG A1063 41.956 28.512 0.722 1.00 0.00 N1+ +ATOM 3712 NH2 ARG A1063 40.531 27.156 -0.470 1.00 0.00 N +ATOM 3713 H ARG A1063 37.134 28.226 5.245 1.00 0.00 H +ATOM 3714 HA ARG A1063 39.239 29.562 5.706 1.00 0.00 H +ATOM 3715 HB2 ARG A1063 39.316 27.309 4.855 1.00 0.00 H +ATOM 3716 HB3 ARG A1063 38.901 27.811 2.952 1.00 0.00 H +ATOM 3717 HG2 ARG A1063 41.238 28.711 4.820 1.00 0.00 H +ATOM 3718 HG3 ARG A1063 41.786 28.819 3.342 1.00 0.00 H +ATOM 3719 HD2 ARG A1063 41.625 26.318 4.095 1.00 0.00 H +ATOM 3720 HD3 ARG A1063 42.349 26.297 2.748 1.00 0.00 H +ATOM 3721 HE ARG A1063 40.227 25.760 1.942 1.00 0.00 H +ATOM 3722 HH11 ARG A1063 42.092 29.444 -0.008 1.00 0.00 H +ATOM 3723 HH12 ARG A1063 43.070 28.416 1.138 1.00 0.00 H +ATOM 3724 HH21 ARG A1063 40.802 27.820 -1.424 1.00 0.00 H +ATOM 3725 HH22 ARG A1063 40.578 26.090 -0.990 1.00 0.00 H +ATOM 3726 N MET A1064 38.450 30.791 2.635 1.00 0.00 N +ATOM 3727 CA MET A1064 38.743 31.901 1.732 1.00 0.00 C +ATOM 3728 C MET A1064 38.423 33.284 2.312 1.00 0.00 C +ATOM 3729 O MET A1064 39.168 34.227 2.062 1.00 0.00 O +ATOM 3730 CB MET A1064 38.041 31.710 0.376 1.00 0.00 C +ATOM 3731 CG MET A1064 38.674 30.623 -0.455 1.00 0.00 C +ATOM 3732 SD MET A1064 37.907 30.449 -2.073 1.00 0.00 S +ATOM 3733 CE MET A1064 36.494 29.436 -1.635 1.00 0.00 C +ATOM 3734 H MET A1064 37.525 30.152 2.302 1.00 0.00 H +ATOM 3735 HA MET A1064 39.932 32.011 1.701 1.00 0.00 H +ATOM 3736 HB2 MET A1064 36.910 31.861 0.023 1.00 0.00 H +ATOM 3737 HB3 MET A1064 38.422 32.688 -0.196 1.00 0.00 H +ATOM 3738 HG2 MET A1064 39.845 30.816 -0.405 1.00 0.00 H +ATOM 3739 HG3 MET A1064 39.017 29.691 -1.115 1.00 0.00 H +ATOM 3740 HE1 MET A1064 35.916 29.995 -0.764 1.00 0.00 H +ATOM 3741 HE2 MET A1064 35.638 29.402 -2.452 1.00 0.00 H +ATOM 3742 HE3 MET A1064 37.234 28.515 -1.701 1.00 0.00 H +ATOM 3743 N ILE A1065 37.343 33.433 3.080 1.00 0.00 N +ATOM 3744 CA ILE A1065 37.047 34.716 3.698 1.00 0.00 C +ATOM 3745 C ILE A1065 37.770 34.894 5.036 1.00 0.00 C +ATOM 3746 O ILE A1065 37.922 36.011 5.495 1.00 0.00 O +ATOM 3747 CB ILE A1065 35.509 34.983 3.872 1.00 0.00 C +ATOM 3748 CG1 ILE A1065 34.897 34.108 4.974 1.00 0.00 C +ATOM 3749 CG2 ILE A1065 34.799 34.793 2.540 1.00 0.00 C +ATOM 3750 CD1 ILE A1065 33.437 34.429 5.307 1.00 0.00 C +ATOM 3751 H ILE A1065 36.779 32.408 3.058 1.00 0.00 H +ATOM 3752 HA ILE A1065 37.576 35.632 3.143 1.00 0.00 H +ATOM 3753 HB ILE A1065 35.737 36.110 4.177 1.00 0.00 H +ATOM 3754 HG12 ILE A1065 35.499 34.128 6.009 1.00 0.00 H +ATOM 3755 HG13 ILE A1065 35.118 32.967 4.759 1.00 0.00 H +ATOM 3756 HG21 ILE A1065 34.263 33.866 2.028 1.00 0.00 H +ATOM 3757 HG22 ILE A1065 35.486 35.261 1.666 1.00 0.00 H +ATOM 3758 HG23 ILE A1065 33.886 35.560 2.679 1.00 0.00 H +ATOM 3759 HD11 ILE A1065 33.059 33.699 6.168 1.00 0.00 H +ATOM 3760 HD12 ILE A1065 33.394 35.611 5.457 1.00 0.00 H +ATOM 3761 HD13 ILE A1065 32.894 33.989 4.354 1.00 0.00 H +ATOM 3762 N GLY A1066 38.206 33.797 5.640 1.00 0.00 N +ATOM 3763 CA GLY A1066 38.879 33.827 6.939 1.00 0.00 C +ATOM 3764 C GLY A1066 37.965 33.269 8.015 1.00 0.00 C +ATOM 3765 O GLY A1066 36.816 33.701 8.147 1.00 0.00 O +ATOM 3766 H GLY A1066 38.889 32.979 5.130 1.00 0.00 H +ATOM 3767 HA2 GLY A1066 39.649 34.756 6.895 1.00 0.00 H +ATOM 3768 HA3 GLY A1066 39.926 33.230 6.902 1.00 0.00 H +ATOM 3769 N ASN A1067 38.463 32.296 8.770 1.00 0.00 N +ATOM 3770 CA ASN A1067 37.667 31.654 9.835 1.00 0.00 C +ATOM 3771 C ASN A1067 37.321 32.576 11.021 1.00 0.00 C +ATOM 3772 O ASN A1067 36.511 32.220 11.881 1.00 0.00 O +ATOM 3773 CB ASN A1067 38.378 30.399 10.340 1.00 0.00 C +ATOM 3774 CG ASN A1067 38.513 29.324 9.267 1.00 0.00 C +ATOM 3775 ND2 ASN A1067 37.398 28.932 8.671 1.00 0.00 N +ATOM 3776 OD1 ASN A1067 39.615 28.856 8.981 1.00 0.00 O +ATOM 3777 H ASN A1067 39.597 31.968 8.885 1.00 0.00 H +ATOM 3778 HA ASN A1067 36.568 31.287 9.584 1.00 0.00 H +ATOM 3779 HB2 ASN A1067 37.972 29.718 11.239 1.00 0.00 H +ATOM 3780 HB3 ASN A1067 39.471 30.560 10.804 1.00 0.00 H +ATOM 3781 HD21 ASN A1067 36.846 28.087 9.300 1.00 0.00 H +ATOM 3782 HD22 ASN A1067 37.586 29.163 7.533 1.00 0.00 H +ATOM 3783 N ASP A1068 37.929 33.753 11.060 1.00 0.00 N +ATOM 3784 CA ASP A1068 37.591 34.775 12.052 1.00 0.00 C +ATOM 3785 C ASP A1068 36.273 35.500 11.770 1.00 0.00 C +ATOM 3786 O ASP A1068 35.758 36.191 12.655 1.00 0.00 O +ATOM 3787 CB ASP A1068 38.728 35.803 12.161 1.00 0.00 C +ATOM 3788 CG ASP A1068 38.998 36.530 10.842 1.00 0.00 C +ATOM 3789 OD1 ASP A1068 38.937 37.775 10.821 1.00 0.00 O +ATOM 3790 OD2 ASP A1068 39.253 35.854 9.829 1.00 0.00 O1- +ATOM 3791 H ASP A1068 39.102 33.620 10.942 1.00 0.00 H +ATOM 3792 HA ASP A1068 37.289 34.235 13.068 1.00 0.00 H +ATOM 3793 HB2 ASP A1068 39.571 35.227 12.790 1.00 0.00 H +ATOM 3794 HB3 ASP A1068 38.795 36.699 12.957 1.00 0.00 H +ATOM 3795 N LYS A1069 35.725 35.376 10.552 1.00 0.00 N +ATOM 3796 CA LYS A1069 34.505 36.107 10.226 1.00 0.00 C +ATOM 3797 C LYS A1069 33.306 35.414 10.871 1.00 0.00 C +ATOM 3798 O LYS A1069 33.196 34.181 10.823 1.00 0.00 O +ATOM 3799 CB LYS A1069 34.294 36.237 8.704 1.00 0.00 C +ATOM 3800 CG LYS A1069 35.489 36.799 7.901 1.00 0.00 C +ATOM 3801 CD LYS A1069 36.075 38.082 8.477 1.00 0.00 C +ATOM 3802 CE LYS A1069 37.257 38.588 7.642 1.00 0.00 C +ATOM 3803 NZ LYS A1069 38.426 37.665 7.642 1.00 0.00 N1+ +ATOM 3804 H LYS A1069 36.454 35.132 9.662 1.00 0.00 H +ATOM 3805 HA LYS A1069 34.490 37.044 10.963 1.00 0.00 H +ATOM 3806 HB2 LYS A1069 33.609 36.965 8.046 1.00 0.00 H +ATOM 3807 HB3 LYS A1069 33.296 35.576 8.771 1.00 0.00 H +ATOM 3808 HG2 LYS A1069 35.958 36.937 6.820 1.00 0.00 H +ATOM 3809 HG3 LYS A1069 35.507 35.617 7.719 1.00 0.00 H +ATOM 3810 HD2 LYS A1069 36.005 39.165 8.995 1.00 0.00 H +ATOM 3811 HD3 LYS A1069 35.685 37.742 9.550 1.00 0.00 H +ATOM 3812 HE2 LYS A1069 37.545 39.711 7.951 1.00 0.00 H +ATOM 3813 HE3 LYS A1069 37.064 38.789 6.484 1.00 0.00 H +ATOM 3814 HZ1 LYS A1069 39.351 37.892 6.897 1.00 0.00 H +ATOM 3815 HZ2 LYS A1069 39.011 38.185 8.558 1.00 0.00 H +ATOM 3816 HZ3 LYS A1069 38.610 36.501 7.802 1.00 0.00 H +ATOM 3817 N GLN A1070 32.402 36.208 11.444 1.00 0.00 N +ATOM 3818 CA GLN A1070 31.256 35.677 12.192 1.00 0.00 C +ATOM 3819 C GLN A1070 29.933 36.381 11.856 1.00 0.00 C +ATOM 3820 O GLN A1070 29.906 37.554 11.499 1.00 0.00 O +ATOM 3821 CB GLN A1070 31.523 35.798 13.693 1.00 0.00 C +ATOM 3822 CG GLN A1070 32.800 35.111 14.182 1.00 0.00 C +ATOM 3823 CD GLN A1070 33.003 35.314 15.676 1.00 0.00 C +ATOM 3824 NE2 GLN A1070 33.006 34.222 16.417 1.00 0.00 N +ATOM 3825 OE1 GLN A1070 33.138 36.455 16.156 1.00 0.00 O +ATOM 3826 H GLN A1070 32.516 37.337 11.801 1.00 0.00 H +ATOM 3827 HA GLN A1070 31.136 34.498 12.294 1.00 0.00 H +ATOM 3828 HB2 GLN A1070 31.561 36.891 14.179 1.00 0.00 H +ATOM 3829 HB3 GLN A1070 30.423 35.704 14.168 1.00 0.00 H +ATOM 3830 HG2 GLN A1070 33.746 35.775 13.884 1.00 0.00 H +ATOM 3831 HG3 GLN A1070 33.013 33.969 13.933 1.00 0.00 H +ATOM 3832 HE21 GLN A1070 32.062 33.824 17.017 1.00 0.00 H +ATOM 3833 HE22 GLN A1070 34.075 33.836 16.770 1.00 0.00 H +ATOM 3834 N GLY A1071 28.835 35.650 12.003 1.00 0.00 N +ATOM 3835 CA GLY A1071 27.494 36.187 11.770 1.00 0.00 C +ATOM 3836 C GLY A1071 27.374 36.935 10.454 1.00 0.00 C +ATOM 3837 O GLY A1071 27.890 36.477 9.431 1.00 0.00 O +ATOM 3838 H GLY A1071 28.527 34.624 12.512 1.00 0.00 H +ATOM 3839 HA2 GLY A1071 26.548 35.458 11.772 1.00 0.00 H +ATOM 3840 HA3 GLY A1071 27.287 36.872 12.729 1.00 0.00 H +ATOM 3841 N GLN A1072 26.732 38.103 10.489 1.00 0.00 N +ATOM 3842 CA GLN A1072 26.482 38.895 9.276 1.00 0.00 C +ATOM 3843 C GLN A1072 27.750 39.277 8.495 1.00 0.00 C +ATOM 3844 O GLN A1072 27.676 39.519 7.291 1.00 0.00 O +ATOM 3845 CB GLN A1072 25.664 40.156 9.600 1.00 0.00 C +ATOM 3846 CG GLN A1072 26.392 41.214 10.416 1.00 0.00 C +ATOM 3847 CD GLN A1072 25.469 42.329 10.905 1.00 0.00 C +ATOM 3848 NE2 GLN A1072 24.437 42.641 10.122 1.00 0.00 N +ATOM 3849 OE1 GLN A1072 25.681 42.893 11.981 1.00 0.00 O +ATOM 3850 H GLN A1072 26.238 38.493 11.497 1.00 0.00 H +ATOM 3851 HA GLN A1072 25.790 38.193 8.606 1.00 0.00 H +ATOM 3852 HB2 GLN A1072 24.611 39.740 10.002 1.00 0.00 H +ATOM 3853 HB3 GLN A1072 25.362 40.532 8.519 1.00 0.00 H +ATOM 3854 HG2 GLN A1072 27.251 41.586 9.677 1.00 0.00 H +ATOM 3855 HG3 GLN A1072 26.969 40.995 11.429 1.00 0.00 H +ATOM 3856 HE21 GLN A1072 23.295 42.375 10.308 1.00 0.00 H +ATOM 3857 HE22 GLN A1072 24.691 43.629 9.507 1.00 0.00 H +ATOM 3858 N MET A1073 28.906 39.314 9.156 1.00 0.00 N +ATOM 3859 CA MET A1073 30.168 39.559 8.457 1.00 0.00 C +ATOM 3860 C MET A1073 30.567 38.442 7.498 1.00 0.00 C +ATOM 3861 O MET A1073 31.296 38.697 6.529 1.00 0.00 O +ATOM 3862 CB MET A1073 31.320 39.818 9.433 1.00 0.00 C +ATOM 3863 CG MET A1073 31.202 41.121 10.217 1.00 0.00 C +ATOM 3864 SD MET A1073 30.822 42.558 9.192 1.00 0.00 S +ATOM 3865 CE MET A1073 32.319 42.739 8.251 1.00 0.00 C +ATOM 3866 H MET A1073 28.911 39.517 10.325 1.00 0.00 H +ATOM 3867 HA MET A1073 29.891 40.536 7.844 1.00 0.00 H +ATOM 3868 HB2 MET A1073 32.444 39.808 9.033 1.00 0.00 H +ATOM 3869 HB3 MET A1073 31.401 38.868 10.143 1.00 0.00 H +ATOM 3870 HG2 MET A1073 31.977 41.006 11.124 1.00 0.00 H +ATOM 3871 HG3 MET A1073 30.588 41.856 10.938 1.00 0.00 H +ATOM 3872 HE1 MET A1073 33.153 41.916 8.434 1.00 0.00 H +ATOM 3873 HE2 MET A1073 32.558 43.580 9.076 1.00 0.00 H +ATOM 3874 HE3 MET A1073 32.115 43.526 7.381 1.00 0.00 H +ATOM 3875 N ILE A1074 30.114 37.214 7.753 1.00 0.00 N +ATOM 3876 CA ILE A1074 30.352 36.123 6.812 1.00 0.00 C +ATOM 3877 C ILE A1074 29.702 36.449 5.468 1.00 0.00 C +ATOM 3878 O ILE A1074 30.336 36.321 4.426 1.00 0.00 O +ATOM 3879 CB ILE A1074 29.814 34.787 7.331 1.00 0.00 C +ATOM 3880 CG1 ILE A1074 30.638 34.307 8.536 1.00 0.00 C +ATOM 3881 CG2 ILE A1074 29.847 33.711 6.243 1.00 0.00 C +ATOM 3882 CD1 ILE A1074 30.006 33.089 9.266 1.00 0.00 C +ATOM 3883 H ILE A1074 30.004 37.005 8.908 1.00 0.00 H +ATOM 3884 HA ILE A1074 31.518 36.205 6.618 1.00 0.00 H +ATOM 3885 HB ILE A1074 28.655 34.688 7.559 1.00 0.00 H +ATOM 3886 HG12 ILE A1074 31.678 33.877 8.172 1.00 0.00 H +ATOM 3887 HG13 ILE A1074 30.563 35.153 9.358 1.00 0.00 H +ATOM 3888 HG21 ILE A1074 28.885 33.773 5.544 1.00 0.00 H +ATOM 3889 HG22 ILE A1074 30.797 33.720 5.526 1.00 0.00 H +ATOM 3890 HG23 ILE A1074 29.700 32.644 6.753 1.00 0.00 H +ATOM 3891 HD11 ILE A1074 28.822 33.054 9.454 1.00 0.00 H +ATOM 3892 HD12 ILE A1074 30.084 31.953 8.879 1.00 0.00 H +ATOM 3893 HD13 ILE A1074 30.455 32.754 10.331 1.00 0.00 H +ATOM 3894 N VAL A1075 28.454 36.913 5.501 1.00 0.00 N +ATOM 3895 CA VAL A1075 27.746 37.263 4.264 1.00 0.00 C +ATOM 3896 C VAL A1075 28.421 38.443 3.540 1.00 0.00 C +ATOM 3897 O VAL A1075 28.602 38.411 2.328 1.00 0.00 O +ATOM 3898 CB VAL A1075 26.259 37.579 4.532 1.00 0.00 C +ATOM 3899 CG1 VAL A1075 25.543 37.937 3.228 1.00 0.00 C +ATOM 3900 CG2 VAL A1075 25.573 36.386 5.224 1.00 0.00 C +ATOM 3901 H VAL A1075 27.818 37.082 6.484 1.00 0.00 H +ATOM 3902 HA VAL A1075 27.677 36.328 3.538 1.00 0.00 H +ATOM 3903 HB VAL A1075 26.022 38.509 5.237 1.00 0.00 H +ATOM 3904 HG11 VAL A1075 24.353 37.862 3.367 1.00 0.00 H +ATOM 3905 HG12 VAL A1075 25.797 37.279 2.276 1.00 0.00 H +ATOM 3906 HG13 VAL A1075 25.513 39.140 3.175 1.00 0.00 H +ATOM 3907 HG21 VAL A1075 24.850 36.843 6.072 1.00 0.00 H +ATOM 3908 HG22 VAL A1075 26.129 35.451 5.724 1.00 0.00 H +ATOM 3909 HG23 VAL A1075 24.658 35.863 4.657 1.00 0.00 H +ATOM 3910 N PHE A1076 28.800 39.475 4.280 1.00 0.00 N +ATOM 3911 CA PHE A1076 29.493 40.628 3.685 1.00 0.00 C +ATOM 3912 C PHE A1076 30.754 40.211 2.919 1.00 0.00 C +ATOM 3913 O PHE A1076 30.961 40.601 1.758 1.00 0.00 O +ATOM 3914 CB PHE A1076 29.866 41.656 4.764 1.00 0.00 C +ATOM 3915 CG PHE A1076 30.804 42.727 4.266 1.00 0.00 C +ATOM 3916 CD1 PHE A1076 30.310 43.823 3.568 1.00 0.00 C +ATOM 3917 CD2 PHE A1076 32.168 42.625 4.467 1.00 0.00 C +ATOM 3918 CE1 PHE A1076 31.170 44.811 3.084 1.00 0.00 C +ATOM 3919 CE2 PHE A1076 33.039 43.609 3.998 1.00 0.00 C +ATOM 3920 CZ PHE A1076 32.537 44.704 3.306 1.00 0.00 C +ATOM 3921 H PHE A1076 28.781 39.332 5.449 1.00 0.00 H +ATOM 3922 HA PHE A1076 28.721 41.208 2.985 1.00 0.00 H +ATOM 3923 HB2 PHE A1076 28.698 41.820 4.971 1.00 0.00 H +ATOM 3924 HB3 PHE A1076 30.056 42.062 5.875 1.00 0.00 H +ATOM 3925 HD1 PHE A1076 29.185 44.197 3.478 1.00 0.00 H +ATOM 3926 HD2 PHE A1076 32.738 42.057 5.330 1.00 0.00 H +ATOM 3927 HE1 PHE A1076 30.760 45.903 2.856 1.00 0.00 H +ATOM 3928 HE2 PHE A1076 34.145 43.877 4.341 1.00 0.00 H +ATOM 3929 HZ PHE A1076 33.248 45.625 3.062 1.00 0.00 H +ATOM 3930 N HIS A1077 31.591 39.414 3.569 1.00 0.00 N +ATOM 3931 CA HIS A1077 32.863 38.986 2.977 1.00 0.00 C +ATOM 3932 C HIS A1077 32.671 37.958 1.872 1.00 0.00 C +ATOM 3933 O HIS A1077 33.422 37.952 0.896 1.00 0.00 O +ATOM 3934 CB HIS A1077 33.813 38.467 4.049 1.00 0.00 C +ATOM 3935 CG HIS A1077 34.409 39.558 4.869 1.00 0.00 C +ATOM 3936 CD2 HIS A1077 35.423 40.413 4.601 1.00 0.00 C +ATOM 3937 ND1 HIS A1077 33.915 39.917 6.105 1.00 0.00 N +ATOM 3938 CE1 HIS A1077 34.618 40.934 6.573 1.00 0.00 C +ATOM 3939 NE2 HIS A1077 35.537 41.256 5.681 1.00 0.00 N +ATOM 3940 H HIS A1077 31.590 39.715 4.711 1.00 0.00 H +ATOM 3941 HA HIS A1077 33.417 39.896 2.450 1.00 0.00 H +ATOM 3942 HB2 HIS A1077 33.246 37.759 4.812 1.00 0.00 H +ATOM 3943 HB3 HIS A1077 34.778 38.175 3.420 1.00 0.00 H +ATOM 3944 HD1 HIS A1077 33.178 39.580 6.960 1.00 0.00 H +ATOM 3945 HD2 HIS A1077 36.331 40.605 3.861 1.00 0.00 H +ATOM 3946 HE1 HIS A1077 35.132 41.528 7.469 1.00 0.00 H +ATOM 3947 N LEU A1078 31.654 37.108 2.006 1.00 0.00 N +ATOM 3948 CA LEU A1078 31.333 36.158 0.937 1.00 0.00 C +ATOM 3949 C LEU A1078 30.925 36.893 -0.353 1.00 0.00 C +ATOM 3950 O LEU A1078 31.363 36.524 -1.448 1.00 0.00 O +ATOM 3951 CB LEU A1078 30.245 35.173 1.397 1.00 0.00 C +ATOM 3952 CG LEU A1078 29.761 34.091 0.418 1.00 0.00 C +ATOM 3953 CD1 LEU A1078 30.889 33.146 -0.051 1.00 0.00 C +ATOM 3954 CD2 LEU A1078 28.637 33.290 1.067 1.00 0.00 C +ATOM 3955 H LEU A1078 31.489 36.871 3.145 1.00 0.00 H +ATOM 3956 HA LEU A1078 32.327 35.531 0.784 1.00 0.00 H +ATOM 3957 HB2 LEU A1078 30.784 34.613 2.294 1.00 0.00 H +ATOM 3958 HB3 LEU A1078 29.239 35.774 1.543 1.00 0.00 H +ATOM 3959 HG LEU A1078 29.275 34.588 -0.544 1.00 0.00 H +ATOM 3960 HD11 LEU A1078 31.440 32.761 0.935 1.00 0.00 H +ATOM 3961 HD12 LEU A1078 30.398 32.300 -0.721 1.00 0.00 H +ATOM 3962 HD13 LEU A1078 31.606 33.778 -0.766 1.00 0.00 H +ATOM 3963 HD21 LEU A1078 27.805 32.929 0.297 1.00 0.00 H +ATOM 3964 HD22 LEU A1078 29.028 32.219 1.418 1.00 0.00 H +ATOM 3965 HD23 LEU A1078 28.059 33.758 2.008 1.00 0.00 H +ATOM 3966 N ILE A1079 30.110 37.942 -0.210 1.00 0.00 N +ATOM 3967 CA ILE A1079 29.705 38.791 -1.334 1.00 0.00 C +ATOM 3968 C ILE A1079 30.927 39.405 -2.047 1.00 0.00 C +ATOM 3969 O ILE A1079 31.046 39.314 -3.280 1.00 0.00 O +ATOM 3970 CB ILE A1079 28.722 39.890 -0.880 1.00 0.00 C +ATOM 3971 CG1 ILE A1079 27.365 39.266 -0.517 1.00 0.00 C +ATOM 3972 CG2 ILE A1079 28.520 40.944 -1.974 1.00 0.00 C +ATOM 3973 CD1 ILE A1079 26.428 40.233 0.206 1.00 0.00 C +ATOM 3974 H ILE A1079 30.025 38.499 0.825 1.00 0.00 H +ATOM 3975 HA ILE A1079 29.308 38.145 -2.251 1.00 0.00 H +ATOM 3976 HB ILE A1079 29.065 40.472 0.098 1.00 0.00 H +ATOM 3977 HG12 ILE A1079 27.399 38.321 0.213 1.00 0.00 H +ATOM 3978 HG13 ILE A1079 26.970 38.787 -1.523 1.00 0.00 H +ATOM 3979 HG21 ILE A1079 27.652 41.773 -2.084 1.00 0.00 H +ATOM 3980 HG22 ILE A1079 29.297 41.855 -1.815 1.00 0.00 H +ATOM 3981 HG23 ILE A1079 28.602 40.714 -3.147 1.00 0.00 H +ATOM 3982 HD11 ILE A1079 26.336 40.251 1.408 1.00 0.00 H +ATOM 3983 HD12 ILE A1079 26.724 41.405 0.275 1.00 0.00 H +ATOM 3984 HD13 ILE A1079 25.254 40.421 0.054 1.00 0.00 H +ATOM 3985 N GLU A1080 31.834 39.992 -1.268 1.00 0.00 N +ATOM 3986 CA GLU A1080 33.061 40.598 -1.820 1.00 0.00 C +ATOM 3987 C GLU A1080 33.969 39.575 -2.492 1.00 0.00 C +ATOM 3988 O GLU A1080 34.523 39.851 -3.563 1.00 0.00 O +ATOM 3989 CB GLU A1080 33.845 41.353 -0.738 1.00 0.00 C +ATOM 3990 CG GLU A1080 33.123 42.553 -0.159 1.00 0.00 C +ATOM 3991 CD GLU A1080 32.731 43.595 -1.210 1.00 0.00 C +ATOM 3992 OE1 GLU A1080 33.532 43.853 -2.133 1.00 0.00 O +ATOM 3993 OE2 GLU A1080 31.620 44.159 -1.106 1.00 0.00 O1- +ATOM 3994 H GLU A1080 31.724 40.252 -0.124 1.00 0.00 H +ATOM 3995 HA GLU A1080 32.650 41.324 -2.659 1.00 0.00 H +ATOM 3996 HB2 GLU A1080 34.504 40.664 -0.016 1.00 0.00 H +ATOM 3997 HB3 GLU A1080 34.835 41.883 -1.164 1.00 0.00 H +ATOM 3998 HG2 GLU A1080 33.119 42.142 0.968 1.00 0.00 H +ATOM 3999 HG3 GLU A1080 33.280 43.573 0.474 1.00 0.00 H +ATOM 4000 N LEU A1081 34.087 38.394 -1.888 1.00 0.00 N +ATOM 4001 CA LEU A1081 34.832 37.277 -2.482 1.00 0.00 C +ATOM 4002 C LEU A1081 34.264 36.876 -3.850 1.00 0.00 C +ATOM 4003 O LEU A1081 35.009 36.804 -4.833 1.00 0.00 O +ATOM 4004 CB LEU A1081 34.858 36.069 -1.529 1.00 0.00 C +ATOM 4005 CG LEU A1081 35.567 34.804 -2.010 1.00 0.00 C +ATOM 4006 CD1 LEU A1081 37.098 34.956 -1.959 1.00 0.00 C +ATOM 4007 CD2 LEU A1081 35.108 33.581 -1.220 1.00 0.00 C +ATOM 4008 H LEU A1081 34.356 38.530 -0.745 1.00 0.00 H +ATOM 4009 HA LEU A1081 35.910 37.735 -2.702 1.00 0.00 H +ATOM 4010 HB2 LEU A1081 33.754 35.847 -1.163 1.00 0.00 H +ATOM 4011 HB3 LEU A1081 35.523 36.462 -0.618 1.00 0.00 H +ATOM 4012 HG LEU A1081 35.305 34.504 -3.130 1.00 0.00 H +ATOM 4013 HD11 LEU A1081 37.640 35.408 -0.981 1.00 0.00 H +ATOM 4014 HD12 LEU A1081 37.868 34.098 -2.293 1.00 0.00 H +ATOM 4015 HD13 LEU A1081 37.595 35.757 -2.709 1.00 0.00 H +ATOM 4016 HD21 LEU A1081 35.990 33.361 -0.445 1.00 0.00 H +ATOM 4017 HD22 LEU A1081 34.098 33.576 -0.595 1.00 0.00 H +ATOM 4018 HD23 LEU A1081 35.070 32.794 -2.105 1.00 0.00 H +ATOM 4019 N LEU A1082 32.952 36.632 -3.922 1.00 0.00 N +ATOM 4020 CA LEU A1082 32.325 36.212 -5.176 1.00 0.00 C +ATOM 4021 C LEU A1082 32.406 37.284 -6.278 1.00 0.00 C +ATOM 4022 O LEU A1082 32.616 36.954 -7.445 1.00 0.00 O +ATOM 4023 CB LEU A1082 30.857 35.807 -4.942 1.00 0.00 C +ATOM 4024 CG LEU A1082 30.659 34.570 -4.058 1.00 0.00 C +ATOM 4025 CD1 LEU A1082 29.169 34.347 -3.796 1.00 0.00 C +ATOM 4026 CD2 LEU A1082 31.321 33.321 -4.656 1.00 0.00 C +ATOM 4027 H LEU A1082 32.392 36.954 -2.940 1.00 0.00 H +ATOM 4028 HA LEU A1082 33.136 35.423 -5.529 1.00 0.00 H +ATOM 4029 HB2 LEU A1082 30.443 36.823 -4.476 1.00 0.00 H +ATOM 4030 HB3 LEU A1082 30.319 35.815 -6.001 1.00 0.00 H +ATOM 4031 HG LEU A1082 31.201 34.672 -3.008 1.00 0.00 H +ATOM 4032 HD11 LEU A1082 28.491 33.958 -4.695 1.00 0.00 H +ATOM 4033 HD12 LEU A1082 28.618 35.273 -3.282 1.00 0.00 H +ATOM 4034 HD13 LEU A1082 29.100 33.362 -3.120 1.00 0.00 H +ATOM 4035 HD21 LEU A1082 30.745 32.624 -5.432 1.00 0.00 H +ATOM 4036 HD22 LEU A1082 31.309 32.563 -3.725 1.00 0.00 H +ATOM 4037 HD23 LEU A1082 32.506 33.286 -4.795 1.00 0.00 H +ATOM 4038 N LYS A1083 32.276 38.553 -5.895 1.00 0.00 N +ATOM 4039 CA LYS A1083 32.409 39.684 -6.821 1.00 0.00 C +ATOM 4040 C LYS A1083 33.787 39.743 -7.472 1.00 0.00 C +ATOM 4041 O LYS A1083 33.923 40.187 -8.609 1.00 0.00 O +ATOM 4042 CB LYS A1083 32.145 41.001 -6.084 1.00 0.00 C +ATOM 4043 CG LYS A1083 32.266 42.264 -6.939 1.00 0.00 C +ATOM 4044 CD LYS A1083 31.696 43.496 -6.213 1.00 0.00 C +ATOM 4045 CE LYS A1083 32.492 43.824 -4.960 1.00 0.00 C +ATOM 4046 NZ LYS A1083 32.162 45.161 -4.371 1.00 0.00 N1+ +ATOM 4047 H LYS A1083 32.064 38.782 -4.762 1.00 0.00 H +ATOM 4048 HA LYS A1083 31.484 39.638 -7.570 1.00 0.00 H +ATOM 4049 HB2 LYS A1083 30.994 40.870 -5.840 1.00 0.00 H +ATOM 4050 HB3 LYS A1083 32.962 41.098 -5.226 1.00 0.00 H +ATOM 4051 HG2 LYS A1083 32.143 42.546 -8.089 1.00 0.00 H +ATOM 4052 HG3 LYS A1083 33.458 42.146 -7.023 1.00 0.00 H +ATOM 4053 HD2 LYS A1083 30.578 43.278 -5.894 1.00 0.00 H +ATOM 4054 HD3 LYS A1083 31.399 44.298 -7.060 1.00 0.00 H +ATOM 4055 HE2 LYS A1083 32.418 42.966 -4.146 1.00 0.00 H +ATOM 4056 HE3 LYS A1083 33.583 43.853 -5.427 1.00 0.00 H +ATOM 4057 HZ1 LYS A1083 32.437 45.511 -3.257 1.00 0.00 H +ATOM 4058 HZ2 LYS A1083 32.681 46.062 -4.981 1.00 0.00 H +ATOM 4059 HZ3 LYS A1083 31.034 45.572 -4.401 1.00 0.00 H +ATOM 4060 N ASN A1084 34.803 39.290 -6.743 1.00 0.00 N +ATOM 4061 CA ASN A1084 36.178 39.264 -7.241 1.00 0.00 C +ATOM 4062 C ASN A1084 36.610 37.937 -7.869 1.00 0.00 C +ATOM 4063 O ASN A1084 37.801 37.675 -8.046 1.00 0.00 O +ATOM 4064 CB ASN A1084 37.090 39.667 -6.099 1.00 0.00 C +ATOM 4065 CG ASN A1084 37.001 41.131 -5.832 1.00 0.00 C +ATOM 4066 ND2 ASN A1084 36.384 41.508 -4.718 1.00 0.00 N +ATOM 4067 OD1 ASN A1084 37.439 41.930 -6.660 1.00 0.00 O +ATOM 4068 H ASN A1084 34.688 39.097 -5.587 1.00 0.00 H +ATOM 4069 HA ASN A1084 36.404 39.903 -8.221 1.00 0.00 H +ATOM 4070 HB2 ASN A1084 37.215 38.923 -5.168 1.00 0.00 H +ATOM 4071 HB3 ASN A1084 38.250 39.611 -6.397 1.00 0.00 H +ATOM 4072 HD21 ASN A1084 36.900 42.570 -4.518 1.00 0.00 H +ATOM 4073 HD22 ASN A1084 36.111 41.343 -3.572 1.00 0.00 H +ATOM 4074 N ASN A1085 35.620 37.125 -8.214 1.00 0.00 N +ATOM 4075 CA ASN A1085 35.796 35.800 -8.801 1.00 0.00 C +ATOM 4076 C ASN A1085 36.484 34.791 -7.896 1.00 0.00 C +ATOM 4077 O ASN A1085 37.042 33.800 -8.361 1.00 0.00 O +ATOM 4078 CB ASN A1085 36.445 35.882 -10.192 1.00 0.00 C +ATOM 4079 CG ASN A1085 35.433 36.215 -11.274 1.00 0.00 C +ATOM 4080 ND2 ASN A1085 35.666 37.308 -11.973 1.00 0.00 N +ATOM 4081 OD1 ASN A1085 34.436 35.496 -11.463 1.00 0.00 O +ATOM 4082 H ASN A1085 34.485 37.370 -8.375 1.00 0.00 H +ATOM 4083 HA ASN A1085 34.819 35.534 -9.406 1.00 0.00 H +ATOM 4084 HB2 ASN A1085 36.901 34.935 -10.768 1.00 0.00 H +ATOM 4085 HB3 ASN A1085 37.435 36.550 -10.262 1.00 0.00 H +ATOM 4086 HD21 ASN A1085 36.740 37.540 -12.432 1.00 0.00 H +ATOM 4087 HD22 ASN A1085 34.867 38.096 -12.363 1.00 0.00 H +ATOM 4088 N GLY A1086 36.391 35.007 -6.592 1.00 0.00 N +ATOM 4089 CA GLY A1086 36.729 33.952 -5.651 1.00 0.00 C +ATOM 4090 C GLY A1086 35.718 32.842 -5.825 1.00 0.00 C +ATOM 4091 O GLY A1086 34.517 33.114 -5.939 1.00 0.00 O +ATOM 4092 H GLY A1086 36.539 36.124 -6.231 1.00 0.00 H +ATOM 4093 HA2 GLY A1086 37.513 34.717 -5.144 1.00 0.00 H +ATOM 4094 HA3 GLY A1086 37.550 33.207 -5.182 1.00 0.00 H +ATOM 4095 N ARG A1087 36.202 31.606 -5.869 1.00 0.00 N +ATOM 4096 CA ARG A1087 35.357 30.438 -6.133 1.00 0.00 C +ATOM 4097 C ARG A1087 35.912 29.216 -5.416 1.00 0.00 C +ATOM 4098 O ARG A1087 37.109 29.145 -5.061 1.00 0.00 O +ATOM 4099 CB ARG A1087 35.293 30.132 -7.636 1.00 0.00 C +ATOM 4100 CG ARG A1087 34.675 31.206 -8.553 1.00 0.00 C +ATOM 4101 CD ARG A1087 33.173 31.291 -8.367 1.00 0.00 C +ATOM 4102 NE ARG A1087 32.512 32.204 -9.298 1.00 0.00 N +ATOM 4103 CZ ARG A1087 32.325 33.508 -9.091 1.00 0.00 C +ATOM 4104 NH1 ARG A1087 32.754 34.102 -7.980 1.00 0.00 N1+ +ATOM 4105 NH2 ARG A1087 31.686 34.229 -9.996 1.00 0.00 N +ATOM 4106 H ARG A1087 37.301 31.224 -5.637 1.00 0.00 H +ATOM 4107 HA ARG A1087 34.325 30.616 -5.579 1.00 0.00 H +ATOM 4108 HB2 ARG A1087 35.010 29.047 -8.038 1.00 0.00 H +ATOM 4109 HB3 ARG A1087 36.421 30.161 -8.046 1.00 0.00 H +ATOM 4110 HG2 ARG A1087 34.954 30.916 -9.680 1.00 0.00 H +ATOM 4111 HG3 ARG A1087 35.143 32.299 -8.482 1.00 0.00 H +ATOM 4112 HD2 ARG A1087 32.777 30.168 -8.307 1.00 0.00 H +ATOM 4113 HD3 ARG A1087 32.554 31.488 -7.358 1.00 0.00 H +ATOM 4114 HE ARG A1087 33.033 31.975 -10.336 1.00 0.00 H +ATOM 4115 HH11 ARG A1087 31.803 34.096 -7.287 1.00 0.00 H +ATOM 4116 HH12 ARG A1087 33.818 34.520 -7.686 1.00 0.00 H +ATOM 4117 HH21 ARG A1087 31.116 34.072 -11.019 1.00 0.00 H +ATOM 4118 HH22 ARG A1087 32.201 35.296 -10.093 1.00 0.00 H +ATOM 4119 N LEU A1088 35.045 28.224 -5.233 1.00 0.00 N +ATOM 4120 CA LEU A1088 35.485 26.904 -4.828 1.00 0.00 C +ATOM 4121 C LEU A1088 36.544 26.380 -5.794 1.00 0.00 C +ATOM 4122 O LEU A1088 36.467 26.640 -7.001 1.00 0.00 O +ATOM 4123 CB LEU A1088 34.294 25.935 -4.799 1.00 0.00 C +ATOM 4124 CG LEU A1088 33.266 26.268 -3.723 1.00 0.00 C +ATOM 4125 CD1 LEU A1088 31.961 25.511 -3.964 1.00 0.00 C +ATOM 4126 CD2 LEU A1088 33.809 26.020 -2.308 1.00 0.00 C +ATOM 4127 H LEU A1088 33.898 28.510 -5.286 1.00 0.00 H +ATOM 4128 HA LEU A1088 35.792 27.318 -3.760 1.00 0.00 H +ATOM 4129 HB2 LEU A1088 33.553 25.788 -5.721 1.00 0.00 H +ATOM 4130 HB3 LEU A1088 34.808 24.872 -4.795 1.00 0.00 H +ATOM 4131 HG LEU A1088 32.802 27.349 -3.857 1.00 0.00 H +ATOM 4132 HD11 LEU A1088 32.012 24.436 -3.449 1.00 0.00 H +ATOM 4133 HD12 LEU A1088 31.371 25.409 -4.994 1.00 0.00 H +ATOM 4134 HD13 LEU A1088 31.105 26.214 -3.496 1.00 0.00 H +ATOM 4135 HD21 LEU A1088 32.895 26.224 -1.573 1.00 0.00 H +ATOM 4136 HD22 LEU A1088 34.536 26.878 -1.893 1.00 0.00 H +ATOM 4137 HD23 LEU A1088 34.257 24.929 -2.491 1.00 0.00 H +ATOM 4138 N PRO A1089 37.541 25.641 -5.269 1.00 0.00 N +ATOM 4139 CA PRO A1089 38.576 25.068 -6.125 1.00 0.00 C +ATOM 4140 C PRO A1089 38.107 23.859 -6.926 1.00 0.00 C +ATOM 4141 O PRO A1089 37.063 23.266 -6.626 1.00 0.00 O +ATOM 4142 CB PRO A1089 39.658 24.642 -5.127 1.00 0.00 C +ATOM 4143 CG PRO A1089 38.911 24.372 -3.861 1.00 0.00 C +ATOM 4144 CD PRO A1089 37.788 25.366 -3.839 1.00 0.00 C +ATOM 4145 HA PRO A1089 39.036 25.968 -6.758 1.00 0.00 H +ATOM 4146 HB2 PRO A1089 40.599 25.279 -4.724 1.00 0.00 H +ATOM 4147 HB3 PRO A1089 40.511 24.225 -5.871 1.00 0.00 H +ATOM 4148 HG2 PRO A1089 38.743 23.220 -4.118 1.00 0.00 H +ATOM 4149 HG3 PRO A1089 39.717 24.244 -2.997 1.00 0.00 H +ATOM 4150 HD2 PRO A1089 37.395 25.195 -2.734 1.00 0.00 H +ATOM 4151 HD3 PRO A1089 38.196 26.485 -3.780 1.00 0.00 H +ATOM 4152 N ARG A1090 38.888 23.481 -7.933 1.00 0.00 N +ATOM 4153 CA ARG A1090 38.647 22.234 -8.638 1.00 0.00 C +ATOM 4154 C ARG A1090 38.798 21.072 -7.656 1.00 0.00 C +ATOM 4155 O ARG A1090 39.817 20.975 -6.973 1.00 0.00 O +ATOM 4156 CB ARG A1090 39.633 22.043 -9.785 1.00 0.00 C +ATOM 4157 CG ARG A1090 39.403 20.736 -10.557 1.00 0.00 C +ATOM 4158 CD ARG A1090 40.654 20.265 -11.241 1.00 0.00 C +ATOM 4159 NE ARG A1090 41.037 21.186 -12.302 1.00 0.00 N +ATOM 4160 CZ ARG A1090 40.901 20.954 -13.607 1.00 0.00 C +ATOM 4161 NH1 ARG A1090 40.409 19.806 -14.059 1.00 0.00 N1+ +ATOM 4162 NH2 ARG A1090 41.283 21.883 -14.476 1.00 0.00 N +ATOM 4163 H ARG A1090 39.883 24.061 -8.228 1.00 0.00 H +ATOM 4164 HA ARG A1090 37.690 22.639 -9.213 1.00 0.00 H +ATOM 4165 HB2 ARG A1090 40.666 22.072 -9.180 1.00 0.00 H +ATOM 4166 HB3 ARG A1090 39.786 22.936 -10.558 1.00 0.00 H +ATOM 4167 HG2 ARG A1090 38.920 20.193 -11.509 1.00 0.00 H +ATOM 4168 HG3 ARG A1090 38.474 20.246 -10.003 1.00 0.00 H +ATOM 4169 HD2 ARG A1090 40.879 19.110 -11.475 1.00 0.00 H +ATOM 4170 HD3 ARG A1090 41.672 20.221 -10.598 1.00 0.00 H +ATOM 4171 HE ARG A1090 41.906 21.959 -12.045 1.00 0.00 H +ATOM 4172 HH11 ARG A1090 41.374 19.103 -14.098 1.00 0.00 H +ATOM 4173 HH12 ARG A1090 39.359 19.265 -14.062 1.00 0.00 H +ATOM 4174 HH21 ARG A1090 41.609 21.816 -15.619 1.00 0.00 H +ATOM 4175 HH22 ARG A1090 41.809 22.924 -14.209 1.00 0.00 H +ATOM 4176 N PRO A1091 37.784 20.188 -7.575 1.00 0.00 N +ATOM 4177 CA PRO A1091 37.964 18.994 -6.745 1.00 0.00 C +ATOM 4178 C PRO A1091 39.114 18.115 -7.233 1.00 0.00 C +ATOM 4179 O PRO A1091 39.312 17.968 -8.443 1.00 0.00 O +ATOM 4180 CB PRO A1091 36.631 18.257 -6.896 1.00 0.00 C +ATOM 4181 CG PRO A1091 35.643 19.336 -7.200 1.00 0.00 C +ATOM 4182 CD PRO A1091 36.404 20.300 -8.078 1.00 0.00 C +ATOM 4183 HA PRO A1091 38.243 19.465 -5.686 1.00 0.00 H +ATOM 4184 HB2 PRO A1091 36.456 17.409 -7.715 1.00 0.00 H +ATOM 4185 HB3 PRO A1091 36.644 17.530 -5.948 1.00 0.00 H +ATOM 4186 HG2 PRO A1091 34.537 18.997 -7.451 1.00 0.00 H +ATOM 4187 HG3 PRO A1091 35.638 19.958 -6.182 1.00 0.00 H +ATOM 4188 HD2 PRO A1091 36.160 21.445 -7.885 1.00 0.00 H +ATOM 4189 HD3 PRO A1091 35.629 20.317 -8.984 1.00 0.00 H +ATOM 4190 N ASP A1092 39.855 17.533 -6.299 1.00 0.00 N +ATOM 4191 CA ASP A1092 40.990 16.681 -6.649 1.00 0.00 C +ATOM 4192 C ASP A1092 40.518 15.570 -7.574 1.00 0.00 C +ATOM 4193 O ASP A1092 39.577 14.844 -7.242 1.00 0.00 O +ATOM 4194 CB ASP A1092 41.618 16.060 -5.389 1.00 0.00 C +ATOM 4195 CG ASP A1092 42.315 17.084 -4.496 1.00 0.00 C +ATOM 4196 OD1 ASP A1092 42.653 18.190 -4.975 1.00 0.00 O +ATOM 4197 OD2 ASP A1092 42.535 16.771 -3.301 1.00 0.00 O1- +ATOM 4198 H ASP A1092 39.720 17.816 -5.153 1.00 0.00 H +ATOM 4199 HA ASP A1092 41.810 17.364 -7.175 1.00 0.00 H +ATOM 4200 HB2 ASP A1092 42.454 15.247 -5.644 1.00 0.00 H +ATOM 4201 HB3 ASP A1092 40.795 15.493 -4.735 1.00 0.00 H +ATOM 4202 N GLY A1093 41.147 15.460 -8.743 1.00 0.00 N +ATOM 4203 CA GLY A1093 40.853 14.374 -9.691 1.00 0.00 C +ATOM 4204 C GLY A1093 39.629 14.588 -10.575 1.00 0.00 C +ATOM 4205 O GLY A1093 39.190 13.674 -11.268 1.00 0.00 O +ATOM 4206 H GLY A1093 42.145 15.952 -9.156 1.00 0.00 H +ATOM 4207 HA2 GLY A1093 40.996 13.496 -10.501 1.00 0.00 H +ATOM 4208 HA3 GLY A1093 41.696 13.712 -9.147 1.00 0.00 H +ATOM 4209 N CYS A1094 39.072 15.793 -10.554 1.00 0.00 N +ATOM 4210 CA CYS A1094 37.870 16.088 -11.315 1.00 0.00 C +ATOM 4211 C CYS A1094 38.224 16.268 -12.789 1.00 0.00 C +ATOM 4212 O CYS A1094 39.167 16.997 -13.101 1.00 0.00 O +ATOM 4213 CB CYS A1094 37.221 17.364 -10.778 1.00 0.00 C +ATOM 4214 SG CYS A1094 35.699 17.829 -11.611 1.00 0.00 S +ATOM 4215 H CYS A1094 39.950 16.582 -10.655 1.00 0.00 H +ATOM 4216 HA CYS A1094 37.127 15.269 -10.878 1.00 0.00 H +ATOM 4217 HB2 CYS A1094 36.829 18.450 -10.469 1.00 0.00 H +ATOM 4218 HB3 CYS A1094 37.736 17.434 -9.710 1.00 0.00 H +ATOM 4219 HG CYS A1094 35.199 18.776 -12.090 1.00 0.00 H +ATOM 4220 N PRO A1095 37.484 15.609 -13.698 1.00 0.00 N +ATOM 4221 CA PRO A1095 37.764 15.816 -15.123 1.00 0.00 C +ATOM 4222 C PRO A1095 37.575 17.287 -15.533 1.00 0.00 C +ATOM 4223 O PRO A1095 36.651 17.953 -15.027 1.00 0.00 O +ATOM 4224 CB PRO A1095 36.731 14.929 -15.823 1.00 0.00 C +ATOM 4225 CG PRO A1095 36.317 13.930 -14.807 1.00 0.00 C +ATOM 4226 CD PRO A1095 36.408 14.620 -13.488 1.00 0.00 C +ATOM 4227 HA PRO A1095 38.814 15.293 -15.331 1.00 0.00 H +ATOM 4228 HB2 PRO A1095 36.106 15.552 -16.613 1.00 0.00 H +ATOM 4229 HB3 PRO A1095 37.020 14.157 -16.702 1.00 0.00 H +ATOM 4230 HG2 PRO A1095 35.310 13.300 -14.895 1.00 0.00 H +ATOM 4231 HG3 PRO A1095 37.151 13.066 -14.805 1.00 0.00 H +ATOM 4232 HD2 PRO A1095 36.951 13.755 -12.877 1.00 0.00 H +ATOM 4233 HD3 PRO A1095 35.388 15.128 -13.168 1.00 0.00 H +ATOM 4234 N ASP A1096 38.445 17.774 -16.424 1.00 0.00 N +ATOM 4235 CA ASP A1096 38.383 19.157 -16.925 1.00 0.00 C +ATOM 4236 C ASP A1096 36.992 19.543 -17.412 1.00 0.00 C +ATOM 4237 O ASP A1096 36.498 20.618 -17.088 1.00 0.00 O +ATOM 4238 CB ASP A1096 39.364 19.375 -18.098 1.00 0.00 C +ATOM 4239 CG ASP A1096 40.824 19.215 -17.700 1.00 0.00 C +ATOM 4240 OD1 ASP A1096 41.145 19.274 -16.498 1.00 0.00 O +ATOM 4241 OD2 ASP A1096 41.663 19.043 -18.609 1.00 0.00 O1- +ATOM 4242 H ASP A1096 39.416 17.146 -16.700 1.00 0.00 H +ATOM 4243 HA ASP A1096 38.637 20.091 -16.238 1.00 0.00 H +ATOM 4244 HB2 ASP A1096 39.261 18.831 -19.155 1.00 0.00 H +ATOM 4245 HB3 ASP A1096 39.429 20.541 -18.368 1.00 0.00 H +ATOM 4246 N GLU A1097 36.380 18.676 -18.210 1.00 0.00 N +ATOM 4247 CA GLU A1097 35.071 18.954 -18.820 1.00 0.00 C +ATOM 4248 C GLU A1097 33.947 19.199 -17.790 1.00 0.00 C +ATOM 4249 O GLU A1097 33.013 19.979 -18.028 1.00 0.00 O +ATOM 4250 CB GLU A1097 34.676 17.816 -19.778 1.00 0.00 C +ATOM 4251 CG GLU A1097 34.596 16.408 -19.155 1.00 0.00 C +ATOM 4252 CD GLU A1097 35.824 15.527 -19.410 1.00 0.00 C +ATOM 4253 OE1 GLU A1097 36.973 16.043 -19.427 1.00 0.00 O +ATOM 4254 OE2 GLU A1097 35.631 14.296 -19.574 1.00 0.00 O1- +ATOM 4255 H GLU A1097 37.017 17.776 -18.616 1.00 0.00 H +ATOM 4256 HA GLU A1097 35.373 19.915 -19.445 1.00 0.00 H +ATOM 4257 HB2 GLU A1097 35.509 17.697 -20.626 1.00 0.00 H +ATOM 4258 HB3 GLU A1097 33.861 17.872 -20.658 1.00 0.00 H +ATOM 4259 HG2 GLU A1097 34.215 15.350 -18.730 1.00 0.00 H +ATOM 4260 HG3 GLU A1097 33.679 16.731 -18.460 1.00 0.00 H +ATOM 4261 N ILE A1098 34.062 18.538 -16.646 1.00 0.00 N +ATOM 4262 CA ILE A1098 33.096 18.688 -15.567 1.00 0.00 C +ATOM 4263 C ILE A1098 33.410 19.946 -14.780 1.00 0.00 C +ATOM 4264 O ILE A1098 32.510 20.706 -14.438 1.00 0.00 O +ATOM 4265 CB ILE A1098 33.105 17.470 -14.642 1.00 0.00 C +ATOM 4266 CG1 ILE A1098 32.720 16.215 -15.438 1.00 0.00 C +ATOM 4267 CG2 ILE A1098 32.152 17.687 -13.464 1.00 0.00 C +ATOM 4268 CD1 ILE A1098 31.383 16.328 -16.141 1.00 0.00 C +ATOM 4269 H ILE A1098 34.995 17.831 -16.500 1.00 0.00 H +ATOM 4270 HA ILE A1098 32.052 19.025 -16.015 1.00 0.00 H +ATOM 4271 HB ILE A1098 34.158 17.394 -14.093 1.00 0.00 H +ATOM 4272 HG12 ILE A1098 32.590 15.028 -15.598 1.00 0.00 H +ATOM 4273 HG13 ILE A1098 33.853 15.833 -15.402 1.00 0.00 H +ATOM 4274 HG21 ILE A1098 31.048 17.661 -13.884 1.00 0.00 H +ATOM 4275 HG22 ILE A1098 32.475 16.849 -12.679 1.00 0.00 H +ATOM 4276 HG23 ILE A1098 32.303 18.763 -12.973 1.00 0.00 H +ATOM 4277 HD11 ILE A1098 31.245 15.661 -17.127 1.00 0.00 H +ATOM 4278 HD12 ILE A1098 30.487 16.323 -15.344 1.00 0.00 H +ATOM 4279 HD13 ILE A1098 31.061 17.282 -16.790 1.00 0.00 H +ATOM 4280 N TYR A1099 34.691 20.174 -14.505 1.00 0.00 N +ATOM 4281 CA TYR A1099 35.092 21.397 -13.823 1.00 0.00 C +ATOM 4282 C TYR A1099 34.660 22.622 -14.608 1.00 0.00 C +ATOM 4283 O TYR A1099 34.196 23.604 -14.025 1.00 0.00 O +ATOM 4284 CB TYR A1099 36.608 21.431 -13.575 1.00 0.00 C +ATOM 4285 CG TYR A1099 37.086 22.677 -12.865 1.00 0.00 C +ATOM 4286 CD1 TYR A1099 36.443 23.148 -11.726 1.00 0.00 C +ATOM 4287 CD2 TYR A1099 38.204 23.371 -13.321 1.00 0.00 C +ATOM 4288 CE1 TYR A1099 36.896 24.289 -11.062 1.00 0.00 C +ATOM 4289 CE2 TYR A1099 38.661 24.502 -12.674 1.00 0.00 C +ATOM 4290 CZ TYR A1099 38.016 24.958 -11.546 1.00 0.00 C +ATOM 4291 OH TYR A1099 38.488 26.086 -10.910 1.00 0.00 O +ATOM 4292 H TYR A1099 35.428 19.306 -14.770 1.00 0.00 H +ATOM 4293 HA TYR A1099 34.576 21.349 -12.756 1.00 0.00 H +ATOM 4294 HB2 TYR A1099 36.965 20.809 -14.523 1.00 0.00 H +ATOM 4295 HB3 TYR A1099 37.313 20.868 -12.802 1.00 0.00 H +ATOM 4296 HD1 TYR A1099 35.617 22.682 -11.018 1.00 0.00 H +ATOM 4297 HD2 TYR A1099 38.917 23.142 -14.238 1.00 0.00 H +ATOM 4298 HE1 TYR A1099 36.426 24.848 -10.129 1.00 0.00 H +ATOM 4299 HE2 TYR A1099 39.525 25.122 -13.202 1.00 0.00 H +ATOM 4300 HH TYR A1099 39.668 26.058 -10.777 1.00 0.00 H +ATOM 4301 N MET A1100 34.807 22.568 -15.932 1.00 0.00 N +ATOM 4302 CA MET A1100 34.386 23.677 -16.785 1.00 0.00 C +ATOM 4303 C MET A1100 32.897 23.972 -16.619 1.00 0.00 C +ATOM 4304 O MET A1100 32.494 25.131 -16.572 1.00 0.00 O +ATOM 4305 CB MET A1100 34.713 23.401 -18.251 1.00 0.00 C +ATOM 4306 CG MET A1100 36.208 23.211 -18.504 1.00 0.00 C +ATOM 4307 SD MET A1100 36.689 22.927 -20.223 1.00 0.00 S +ATOM 4308 CE MET A1100 35.352 21.944 -20.872 1.00 0.00 C +ATOM 4309 H MET A1100 35.950 22.361 -16.154 1.00 0.00 H +ATOM 4310 HA MET A1100 34.991 24.667 -16.511 1.00 0.00 H +ATOM 4311 HB2 MET A1100 34.729 24.161 -19.190 1.00 0.00 H +ATOM 4312 HB3 MET A1100 33.584 23.343 -18.668 1.00 0.00 H +ATOM 4313 HG2 MET A1100 36.801 24.236 -18.642 1.00 0.00 H +ATOM 4314 HG3 MET A1100 37.239 22.629 -18.365 1.00 0.00 H +ATOM 4315 HE1 MET A1100 35.117 22.841 -21.629 1.00 0.00 H +ATOM 4316 HE2 MET A1100 35.912 21.252 -21.663 1.00 0.00 H +ATOM 4317 HE3 MET A1100 34.357 21.583 -20.328 1.00 0.00 H +ATOM 4318 N ILE A1101 32.085 22.924 -16.524 1.00 0.00 N +ATOM 4319 CA ILE A1101 30.643 23.106 -16.298 1.00 0.00 C +ATOM 4320 C ILE A1101 30.368 23.804 -14.971 1.00 0.00 C +ATOM 4321 O ILE A1101 29.581 24.758 -14.929 1.00 0.00 O +ATOM 4322 CB ILE A1101 29.874 21.777 -16.357 1.00 0.00 C +ATOM 4323 CG1 ILE A1101 29.821 21.297 -17.806 1.00 0.00 C +ATOM 4324 CG2 ILE A1101 28.432 21.946 -15.807 1.00 0.00 C +ATOM 4325 CD1 ILE A1101 29.368 19.855 -17.962 1.00 0.00 C +ATOM 4326 H ILE A1101 32.470 21.827 -16.703 1.00 0.00 H +ATOM 4327 HA ILE A1101 30.266 23.749 -17.221 1.00 0.00 H +ATOM 4328 HB ILE A1101 30.292 20.858 -15.736 1.00 0.00 H +ATOM 4329 HG12 ILE A1101 30.809 21.436 -18.454 1.00 0.00 H +ATOM 4330 HG13 ILE A1101 28.999 21.795 -18.510 1.00 0.00 H +ATOM 4331 HG21 ILE A1101 27.960 22.797 -16.491 1.00 0.00 H +ATOM 4332 HG22 ILE A1101 28.378 22.148 -14.614 1.00 0.00 H +ATOM 4333 HG23 ILE A1101 27.671 21.024 -15.727 1.00 0.00 H +ATOM 4334 HD11 ILE A1101 28.599 19.467 -17.123 1.00 0.00 H +ATOM 4335 HD12 ILE A1101 28.868 19.543 -18.997 1.00 0.00 H +ATOM 4336 HD13 ILE A1101 30.344 19.144 -17.985 1.00 0.00 H +ATOM 4337 N MET A1102 31.022 23.354 -13.906 1.00 0.00 N +ATOM 4338 CA MET A1102 30.900 24.009 -12.603 1.00 0.00 C +ATOM 4339 C MET A1102 31.154 25.492 -12.722 1.00 0.00 C +ATOM 4340 O MET A1102 30.364 26.303 -12.249 1.00 0.00 O +ATOM 4341 CB MET A1102 31.929 23.492 -11.592 1.00 0.00 C +ATOM 4342 CG MET A1102 31.725 22.136 -11.096 1.00 0.00 C +ATOM 4343 SD MET A1102 33.040 21.763 -9.913 1.00 0.00 S +ATOM 4344 CE MET A1102 33.090 20.013 -10.196 1.00 0.00 C +ATOM 4345 H MET A1102 31.953 22.650 -14.058 1.00 0.00 H +ATOM 4346 HA MET A1102 29.781 23.933 -12.209 1.00 0.00 H +ATOM 4347 HB2 MET A1102 33.115 23.514 -11.689 1.00 0.00 H +ATOM 4348 HB3 MET A1102 31.716 24.186 -10.644 1.00 0.00 H +ATOM 4349 HG2 MET A1102 31.085 22.069 -10.097 1.00 0.00 H +ATOM 4350 HG3 MET A1102 31.380 21.498 -12.027 1.00 0.00 H +ATOM 4351 HE1 MET A1102 34.225 20.128 -10.506 1.00 0.00 H +ATOM 4352 HE2 MET A1102 32.573 19.340 -11.019 1.00 0.00 H +ATOM 4353 HE3 MET A1102 32.578 19.800 -9.154 1.00 0.00 H +ATOM 4354 N THR A1103 32.291 25.846 -13.323 1.00 0.00 N +ATOM 4355 CA THR A1103 32.702 27.243 -13.368 1.00 0.00 C +ATOM 4356 C THR A1103 31.762 28.115 -14.211 1.00 0.00 C +ATOM 4357 O THR A1103 31.575 29.299 -13.908 1.00 0.00 O +ATOM 4358 CB THR A1103 34.161 27.403 -13.849 1.00 0.00 C +ATOM 4359 CG2 THR A1103 35.106 26.631 -12.953 1.00 0.00 C +ATOM 4360 OG1 THR A1103 34.284 26.933 -15.187 1.00 0.00 O +ATOM 4361 H THR A1103 33.159 25.156 -13.711 1.00 0.00 H +ATOM 4362 HA THR A1103 32.688 27.829 -12.334 1.00 0.00 H +ATOM 4363 HB THR A1103 34.440 28.560 -13.965 1.00 0.00 H +ATOM 4364 HG1 THR A1103 35.157 27.496 -15.775 1.00 0.00 H +ATOM 4365 HG21 THR A1103 35.616 27.508 -12.302 1.00 0.00 H +ATOM 4366 HG22 THR A1103 34.887 25.875 -12.054 1.00 0.00 H +ATOM 4367 HG23 THR A1103 36.055 26.380 -13.638 1.00 0.00 H +ATOM 4368 N GLU A1104 31.156 27.540 -15.241 1.00 0.00 N +ATOM 4369 CA GLU A1104 30.181 28.261 -16.065 1.00 0.00 C +ATOM 4370 C GLU A1104 28.879 28.547 -15.291 1.00 0.00 C +ATOM 4371 O GLU A1104 28.259 29.596 -15.461 1.00 0.00 O +ATOM 4372 CB GLU A1104 29.846 27.468 -17.328 1.00 0.00 C +ATOM 4373 CG GLU A1104 30.926 27.427 -18.378 1.00 0.00 C +ATOM 4374 CD GLU A1104 30.524 26.541 -19.556 1.00 0.00 C +ATOM 4375 OE1 GLU A1104 29.357 26.652 -20.006 1.00 0.00 O +ATOM 4376 OE2 GLU A1104 31.364 25.730 -20.017 1.00 0.00 O1- +ATOM 4377 H GLU A1104 31.751 26.783 -15.911 1.00 0.00 H +ATOM 4378 HA GLU A1104 30.542 29.374 -16.296 1.00 0.00 H +ATOM 4379 HB2 GLU A1104 29.352 26.397 -17.187 1.00 0.00 H +ATOM 4380 HB3 GLU A1104 29.111 28.201 -17.922 1.00 0.00 H +ATOM 4381 HG2 GLU A1104 32.083 27.224 -18.665 1.00 0.00 H +ATOM 4382 HG3 GLU A1104 31.287 28.559 -18.538 1.00 0.00 H +ATOM 4383 N CYS A1105 28.465 27.588 -14.470 1.00 0.00 N +ATOM 4384 CA CYS A1105 27.322 27.777 -13.577 1.00 0.00 C +ATOM 4385 C CYS A1105 27.576 28.920 -12.590 1.00 0.00 C +ATOM 4386 O CYS A1105 26.651 29.612 -12.204 1.00 0.00 O +ATOM 4387 CB CYS A1105 27.027 26.502 -12.800 1.00 0.00 C +ATOM 4388 SG CYS A1105 26.415 25.127 -13.790 1.00 0.00 S +ATOM 4389 H CYS A1105 29.030 26.562 -14.364 1.00 0.00 H +ATOM 4390 HA CYS A1105 26.268 28.164 -13.952 1.00 0.00 H +ATOM 4391 HB2 CYS A1105 26.149 26.285 -12.040 1.00 0.00 H +ATOM 4392 HB3 CYS A1105 27.951 26.092 -12.183 1.00 0.00 H +ATOM 4393 HG CYS A1105 26.405 24.211 -14.525 1.00 0.00 H +ATOM 4394 N TRP A1106 28.832 29.108 -12.187 1.00 0.00 N +ATOM 4395 CA TRP A1106 29.180 30.137 -11.209 1.00 0.00 C +ATOM 4396 C TRP A1106 29.590 31.450 -11.869 1.00 0.00 C +ATOM 4397 O TRP A1106 30.569 32.075 -11.472 1.00 0.00 O +ATOM 4398 CB TRP A1106 30.312 29.659 -10.301 1.00 0.00 C +ATOM 4399 CG TRP A1106 30.034 28.409 -9.520 1.00 0.00 C +ATOM 4400 CD1 TRP A1106 28.824 27.988 -9.002 1.00 0.00 C +ATOM 4401 CD2 TRP A1106 30.994 27.421 -9.156 1.00 0.00 C +ATOM 4402 CE2 TRP A1106 30.317 26.425 -8.411 1.00 0.00 C +ATOM 4403 CE3 TRP A1106 32.379 27.288 -9.368 1.00 0.00 C +ATOM 4404 NE1 TRP A1106 28.992 26.787 -8.342 1.00 0.00 N +ATOM 4405 CZ2 TRP A1106 30.974 25.303 -7.902 1.00 0.00 C +ATOM 4406 CZ3 TRP A1106 33.025 26.180 -8.875 1.00 0.00 C +ATOM 4407 CH2 TRP A1106 32.328 25.198 -8.132 1.00 0.00 C +ATOM 4408 H TRP A1106 29.877 28.741 -12.594 1.00 0.00 H +ATOM 4409 HA TRP A1106 28.280 30.361 -10.475 1.00 0.00 H +ATOM 4410 HB2 TRP A1106 31.485 29.410 -10.299 1.00 0.00 H +ATOM 4411 HB3 TRP A1106 30.687 30.715 -9.887 1.00 0.00 H +ATOM 4412 HD1 TRP A1106 28.120 28.740 -8.425 1.00 0.00 H +ATOM 4413 HE1 TRP A1106 28.774 26.401 -7.255 1.00 0.00 H +ATOM 4414 HE3 TRP A1106 33.253 27.979 -9.771 1.00 0.00 H +ATOM 4415 HZ2 TRP A1106 30.595 24.904 -6.862 1.00 0.00 H +ATOM 4416 HZ3 TRP A1106 34.211 26.165 -8.912 1.00 0.00 H +ATOM 4417 HH2 TRP A1106 33.147 24.436 -7.752 1.00 0.00 H +ATOM 4418 N ASN A1107 28.856 31.860 -12.895 1.00 0.00 N +ATOM 4419 CA ASN A1107 29.089 33.142 -13.518 1.00 0.00 C +ATOM 4420 C ASN A1107 28.393 34.250 -12.721 1.00 0.00 C +ATOM 4421 O ASN A1107 27.224 34.119 -12.344 1.00 0.00 O +ATOM 4422 CB ASN A1107 28.577 33.119 -14.949 1.00 0.00 C +ATOM 4423 CG ASN A1107 29.226 34.171 -15.817 1.00 0.00 C +ATOM 4424 ND2 ASN A1107 29.577 33.779 -17.039 1.00 0.00 N +ATOM 4425 OD1 ASN A1107 29.409 35.326 -15.405 1.00 0.00 O +ATOM 4426 H ASN A1107 27.769 31.404 -12.828 1.00 0.00 H +ATOM 4427 HA ASN A1107 30.236 33.230 -13.821 1.00 0.00 H +ATOM 4428 HB2 ASN A1107 27.426 32.862 -14.889 1.00 0.00 H +ATOM 4429 HB3 ASN A1107 28.718 32.237 -15.754 1.00 0.00 H +ATOM 4430 HD21 ASN A1107 29.935 32.829 -17.665 1.00 0.00 H +ATOM 4431 HD22 ASN A1107 30.453 34.507 -17.409 1.00 0.00 H +ATOM 4432 N ASN A1108 29.108 35.336 -12.454 1.00 0.00 N +ATOM 4433 CA ASN A1108 28.477 36.510 -11.849 1.00 0.00 C +ATOM 4434 C ASN A1108 27.349 37.075 -12.727 1.00 0.00 C +ATOM 4435 O ASN A1108 26.351 37.564 -12.212 1.00 0.00 O +ATOM 4436 CB ASN A1108 29.509 37.595 -11.532 1.00 0.00 C +ATOM 4437 CG ASN A1108 30.341 37.268 -10.298 1.00 0.00 C +ATOM 4438 ND2 ASN A1108 31.553 37.794 -10.248 1.00 0.00 N +ATOM 4439 OD1 ASN A1108 29.901 36.531 -9.414 1.00 0.00 O +ATOM 4440 H ASN A1108 30.210 35.416 -12.882 1.00 0.00 H +ATOM 4441 HA ASN A1108 27.795 36.306 -10.901 1.00 0.00 H +ATOM 4442 HB2 ASN A1108 30.125 37.937 -12.494 1.00 0.00 H +ATOM 4443 HB3 ASN A1108 28.951 38.618 -11.253 1.00 0.00 H +ATOM 4444 HD21 ASN A1108 31.847 38.340 -9.246 1.00 0.00 H +ATOM 4445 HD22 ASN A1108 32.219 38.156 -11.165 1.00 0.00 H +ATOM 4446 N ASN A1109 27.508 36.995 -14.046 1.00 0.00 N +ATOM 4447 CA ASN A1109 26.493 37.500 -14.969 1.00 0.00 C +ATOM 4448 C ASN A1109 25.375 36.469 -15.092 1.00 0.00 C +ATOM 4449 O ASN A1109 25.572 35.397 -15.653 1.00 0.00 O +ATOM 4450 CB ASN A1109 27.123 37.794 -16.334 1.00 0.00 C +ATOM 4451 CG ASN A1109 26.152 38.441 -17.303 1.00 0.00 C +ATOM 4452 ND2 ASN A1109 26.678 39.303 -18.171 1.00 0.00 N +ATOM 4453 OD1 ASN A1109 24.949 38.162 -17.286 1.00 0.00 O +ATOM 4454 H ASN A1109 28.593 37.376 -14.339 1.00 0.00 H +ATOM 4455 HA ASN A1109 26.275 38.644 -14.711 1.00 0.00 H +ATOM 4456 HB2 ASN A1109 27.795 36.880 -16.676 1.00 0.00 H +ATOM 4457 HB3 ASN A1109 28.046 38.564 -16.403 1.00 0.00 H +ATOM 4458 HD21 ASN A1109 26.843 40.409 -17.752 1.00 0.00 H +ATOM 4459 HD22 ASN A1109 26.713 39.491 -19.344 1.00 0.00 H +ATOM 4460 N VAL A1110 24.206 36.794 -14.556 1.00 0.00 N +ATOM 4461 CA VAL A1110 23.105 35.823 -14.462 1.00 0.00 C +ATOM 4462 C VAL A1110 22.726 35.257 -15.836 1.00 0.00 C +ATOM 4463 O VAL A1110 22.468 34.060 -15.977 1.00 0.00 O +ATOM 4464 CB VAL A1110 21.869 36.445 -13.780 1.00 0.00 C +ATOM 4465 CG1 VAL A1110 20.734 35.476 -13.753 1.00 0.00 C +ATOM 4466 CG2 VAL A1110 22.197 36.884 -12.345 1.00 0.00 C +ATOM 4467 H VAL A1110 24.059 37.960 -14.380 1.00 0.00 H +ATOM 4468 HA VAL A1110 23.497 34.907 -13.827 1.00 0.00 H +ATOM 4469 HB VAL A1110 21.442 37.407 -14.344 1.00 0.00 H +ATOM 4470 HG11 VAL A1110 20.627 34.872 -14.777 1.00 0.00 H +ATOM 4471 HG12 VAL A1110 20.329 35.083 -12.696 1.00 0.00 H +ATOM 4472 HG13 VAL A1110 19.753 36.122 -14.036 1.00 0.00 H +ATOM 4473 HG21 VAL A1110 22.406 36.046 -11.533 1.00 0.00 H +ATOM 4474 HG22 VAL A1110 23.010 37.759 -12.188 1.00 0.00 H +ATOM 4475 HG23 VAL A1110 21.302 37.634 -12.062 1.00 0.00 H +ATOM 4476 N ASN A1111 22.728 36.120 -16.849 1.00 0.00 N +ATOM 4477 CA ASN A1111 22.327 35.741 -18.206 1.00 0.00 C +ATOM 4478 C ASN A1111 23.281 34.792 -18.909 1.00 0.00 C +ATOM 4479 O ASN A1111 22.898 34.158 -19.878 1.00 0.00 O +ATOM 4480 CB ASN A1111 22.147 36.992 -19.073 1.00 0.00 C +ATOM 4481 CG ASN A1111 20.966 37.830 -18.643 1.00 0.00 C +ATOM 4482 ND2 ASN A1111 21.182 39.137 -18.516 1.00 0.00 N +ATOM 4483 OD1 ASN A1111 19.872 37.312 -18.409 1.00 0.00 O +ATOM 4484 H ASN A1111 22.637 37.297 -16.767 1.00 0.00 H +ATOM 4485 HA ASN A1111 21.286 35.166 -18.290 1.00 0.00 H +ATOM 4486 HB2 ASN A1111 23.034 37.751 -19.343 1.00 0.00 H +ATOM 4487 HB3 ASN A1111 22.078 36.627 -20.209 1.00 0.00 H +ATOM 4488 HD21 ASN A1111 20.378 39.725 -17.866 1.00 0.00 H +ATOM 4489 HD22 ASN A1111 21.816 40.025 -18.996 1.00 0.00 H +ATOM 4490 N GLN A1112 24.521 34.712 -18.437 1.00 0.00 N +ATOM 4491 CA GLN A1112 25.540 33.861 -19.048 1.00 0.00 C +ATOM 4492 C GLN A1112 25.597 32.450 -18.482 1.00 0.00 C +ATOM 4493 O GLN A1112 26.302 31.606 -19.017 1.00 0.00 O +ATOM 4494 CB GLN A1112 26.917 34.515 -18.927 1.00 0.00 C +ATOM 4495 CG GLN A1112 27.053 35.767 -19.771 1.00 0.00 C +ATOM 4496 CD GLN A1112 28.470 36.279 -19.855 1.00 0.00 C +ATOM 4497 NE2 GLN A1112 28.762 37.018 -20.920 1.00 0.00 N +ATOM 4498 OE1 GLN A1112 29.296 36.019 -18.981 1.00 0.00 O +ATOM 4499 H GLN A1112 24.851 35.671 -17.833 1.00 0.00 H +ATOM 4500 HA GLN A1112 25.212 33.494 -20.129 1.00 0.00 H +ATOM 4501 HB2 GLN A1112 27.166 34.788 -17.798 1.00 0.00 H +ATOM 4502 HB3 GLN A1112 27.665 33.730 -19.417 1.00 0.00 H +ATOM 4503 HG2 GLN A1112 26.766 35.571 -20.914 1.00 0.00 H +ATOM 4504 HG3 GLN A1112 26.521 36.798 -19.497 1.00 0.00 H +ATOM 4505 HE21 GLN A1112 29.922 37.266 -21.036 1.00 0.00 H +ATOM 4506 HE22 GLN A1112 28.153 37.560 -21.787 1.00 0.00 H +ATOM 4507 N ARG A1113 24.864 32.182 -17.405 1.00 0.00 N +ATOM 4508 CA ARG A1113 24.816 30.837 -16.857 1.00 0.00 C +ATOM 4509 C ARG A1113 24.101 29.909 -17.849 1.00 0.00 C +ATOM 4510 O ARG A1113 23.162 30.320 -18.533 1.00 0.00 O +ATOM 4511 CB ARG A1113 24.114 30.845 -15.491 1.00 0.00 C +ATOM 4512 CG ARG A1113 24.862 31.690 -14.458 1.00 0.00 C +ATOM 4513 CD ARG A1113 24.219 31.688 -13.082 1.00 0.00 C +ATOM 4514 NE ARG A1113 24.739 32.806 -12.313 1.00 0.00 N +ATOM 4515 CZ ARG A1113 24.097 33.442 -11.342 1.00 0.00 C +ATOM 4516 NH1 ARG A1113 22.875 33.075 -10.956 1.00 0.00 N1+ +ATOM 4517 NH2 ARG A1113 24.685 34.477 -10.765 1.00 0.00 N +ATOM 4518 H ARG A1113 24.347 33.146 -16.968 1.00 0.00 H +ATOM 4519 HA ARG A1113 25.977 30.599 -16.771 1.00 0.00 H +ATOM 4520 HB2 ARG A1113 23.591 29.778 -15.571 1.00 0.00 H +ATOM 4521 HB3 ARG A1113 23.104 31.376 -15.822 1.00 0.00 H +ATOM 4522 HG2 ARG A1113 25.872 31.086 -14.334 1.00 0.00 H +ATOM 4523 HG3 ARG A1113 25.193 32.759 -14.870 1.00 0.00 H +ATOM 4524 HD2 ARG A1113 23.061 31.638 -13.342 1.00 0.00 H +ATOM 4525 HD3 ARG A1113 24.480 30.655 -12.563 1.00 0.00 H +ATOM 4526 HE ARG A1113 25.493 33.504 -12.892 1.00 0.00 H +ATOM 4527 HH11 ARG A1113 22.601 33.657 -9.970 1.00 0.00 H +ATOM 4528 HH12 ARG A1113 22.002 32.441 -11.413 1.00 0.00 H +ATOM 4529 HH21 ARG A1113 24.910 35.493 -11.341 1.00 0.00 H +ATOM 4530 HH22 ARG A1113 24.856 34.791 -9.640 1.00 0.00 H +ATOM 4531 N PRO A1114 24.535 28.654 -17.926 1.00 0.00 N +ATOM 4532 CA PRO A1114 23.870 27.747 -18.854 1.00 0.00 C +ATOM 4533 C PRO A1114 22.427 27.419 -18.430 1.00 0.00 C +ATOM 4534 O PRO A1114 22.043 27.634 -17.266 1.00 0.00 O +ATOM 4535 CB PRO A1114 24.757 26.513 -18.826 1.00 0.00 C +ATOM 4536 CG PRO A1114 25.455 26.560 -17.513 1.00 0.00 C +ATOM 4537 CD PRO A1114 25.614 27.997 -17.168 1.00 0.00 C +ATOM 4538 HA PRO A1114 23.846 28.249 -19.934 1.00 0.00 H +ATOM 4539 HB2 PRO A1114 24.373 25.510 -19.342 1.00 0.00 H +ATOM 4540 HB3 PRO A1114 25.461 26.750 -19.775 1.00 0.00 H +ATOM 4541 HG2 PRO A1114 26.532 26.151 -17.819 1.00 0.00 H +ATOM 4542 HG3 PRO A1114 24.881 25.965 -16.679 1.00 0.00 H +ATOM 4543 HD2 PRO A1114 26.102 28.052 -16.088 1.00 0.00 H +ATOM 4544 HD3 PRO A1114 26.516 28.314 -17.875 1.00 0.00 H +ATOM 4545 N SER A1115 21.638 26.915 -19.372 1.00 0.00 N +ATOM 4546 CA SER A1115 20.280 26.462 -19.068 1.00 0.00 C +ATOM 4547 C SER A1115 20.319 24.991 -18.635 1.00 0.00 C +ATOM 4548 O SER A1115 21.243 24.261 -18.981 1.00 0.00 O +ATOM 4549 CB SER A1115 19.375 26.636 -20.294 1.00 0.00 C +ATOM 4550 OG SER A1115 19.715 25.697 -21.296 1.00 0.00 O +ATOM 4551 H SER A1115 21.886 27.337 -20.454 1.00 0.00 H +ATOM 4552 HA SER A1115 19.723 27.268 -18.393 1.00 0.00 H +ATOM 4553 HB2 SER A1115 19.396 27.680 -20.892 1.00 0.00 H +ATOM 4554 HB3 SER A1115 18.193 26.680 -20.108 1.00 0.00 H +ATOM 4555 HG SER A1115 20.537 26.181 -21.988 1.00 0.00 H +ATOM 4556 N PHE A1116 19.318 24.550 -17.875 1.00 0.00 N +ATOM 4557 CA PHE A1116 19.238 23.143 -17.475 1.00 0.00 C +ATOM 4558 C PHE A1116 19.037 22.220 -18.690 1.00 0.00 C +ATOM 4559 O PHE A1116 19.541 21.094 -18.704 1.00 0.00 O +ATOM 4560 CB PHE A1116 18.145 22.909 -16.411 1.00 0.00 C +ATOM 4561 CG PHE A1116 18.559 23.291 -14.997 1.00 0.00 C +ATOM 4562 CD1 PHE A1116 19.593 22.614 -14.350 1.00 0.00 C +ATOM 4563 CD2 PHE A1116 17.900 24.305 -14.308 1.00 0.00 C +ATOM 4564 CE1 PHE A1116 19.972 22.948 -13.047 1.00 0.00 C +ATOM 4565 CE2 PHE A1116 18.280 24.655 -12.996 1.00 0.00 C +ATOM 4566 CZ PHE A1116 19.319 23.966 -12.367 1.00 0.00 C +ATOM 4567 H PHE A1116 18.654 25.366 -17.326 1.00 0.00 H +ATOM 4568 HA PHE A1116 20.255 22.866 -16.941 1.00 0.00 H +ATOM 4569 HB2 PHE A1116 17.760 21.823 -16.137 1.00 0.00 H +ATOM 4570 HB3 PHE A1116 17.239 23.591 -16.788 1.00 0.00 H +ATOM 4571 HD1 PHE A1116 20.281 21.783 -14.833 1.00 0.00 H +ATOM 4572 HD2 PHE A1116 16.972 24.842 -14.813 1.00 0.00 H +ATOM 4573 HE1 PHE A1116 20.913 22.332 -12.684 1.00 0.00 H +ATOM 4574 HE2 PHE A1116 17.536 25.484 -12.605 1.00 0.00 H +ATOM 4575 HZ PHE A1116 19.594 24.164 -11.235 1.00 0.00 H +ATOM 4576 N ARG A1117 18.310 22.683 -19.712 1.00 0.00 N +ATOM 4577 CA ARG A1117 18.414 21.680 -20.557 1.00 0.00 C +ATOM 4578 C ARG A1117 19.548 21.631 -21.551 1.00 0.00 C +ATOM 4579 O ARG A1117 19.876 20.494 -21.912 1.00 0.00 O +ATOM 4580 CB ARG A1117 17.138 20.918 -20.372 1.00 0.00 C +ATOM 4581 CG ARG A1117 15.883 21.732 -20.463 1.00 0.00 C +ATOM 4582 CD ARG A1117 14.682 20.900 -20.994 1.00 0.00 C +ATOM 4583 NE ARG A1117 15.230 19.967 -22.002 1.00 0.00 N +ATOM 4584 CZ ARG A1117 15.056 19.289 -23.147 1.00 0.00 C +ATOM 4585 NH1 ARG A1117 14.333 20.028 -23.997 1.00 0.00 N1+ +ATOM 4586 NH2 ARG A1117 15.101 17.921 -23.087 1.00 0.00 N +ATOM 4587 H ARG A1117 17.859 23.740 -20.008 1.00 0.00 H +ATOM 4588 HA ARG A1117 18.869 20.626 -20.250 1.00 0.00 H +ATOM 4589 HB2 ARG A1117 16.952 19.970 -19.653 1.00 0.00 H +ATOM 4590 HB3 ARG A1117 17.491 20.168 -21.226 1.00 0.00 H +ATOM 4591 HG2 ARG A1117 15.642 22.810 -19.988 1.00 0.00 H +ATOM 4592 HG3 ARG A1117 16.142 22.315 -21.484 1.00 0.00 H +ATOM 4593 HD2 ARG A1117 14.142 21.199 -21.984 1.00 0.00 H +ATOM 4594 HD3 ARG A1117 13.719 20.170 -20.784 1.00 0.00 H +ATOM 4595 HE ARG A1117 16.245 19.363 -22.154 1.00 0.00 H +ATOM 4596 HH11 ARG A1117 14.267 21.213 -24.156 1.00 0.00 H +ATOM 4597 HH12 ARG A1117 13.916 19.737 -25.072 1.00 0.00 H +ATOM 4598 HH21 ARG A1117 14.934 17.196 -24.014 1.00 0.00 H +ATOM 4599 HH22 ARG A1117 15.306 17.201 -22.158 1.00 0.00 H +ATOM 4600 N ASP A1118 20.361 22.674 -21.666 1.00 0.00 N +ATOM 4601 CA ASP A1118 21.704 22.519 -22.242 1.00 0.00 C +ATOM 4602 C ASP A1118 22.672 21.743 -21.362 1.00 0.00 C +ATOM 4603 O ASP A1118 23.494 20.981 -21.874 1.00 0.00 O +ATOM 4604 CB ASP A1118 22.292 23.877 -22.585 1.00 0.00 C +ATOM 4605 CG ASP A1118 21.583 24.542 -23.759 1.00 0.00 C +ATOM 4606 OD1 ASP A1118 20.796 23.864 -24.468 1.00 0.00 O +ATOM 4607 OD2 ASP A1118 21.820 25.752 -23.967 1.00 0.00 O1- +ATOM 4608 H ASP A1118 19.742 23.676 -21.596 1.00 0.00 H +ATOM 4609 HA ASP A1118 21.656 22.117 -23.358 1.00 0.00 H +ATOM 4610 HB2 ASP A1118 23.318 23.846 -23.199 1.00 0.00 H +ATOM 4611 HB3 ASP A1118 22.628 24.535 -21.649 1.00 0.00 H +ATOM 4612 N LEU A1119 22.576 21.918 -20.041 1.00 0.00 N +ATOM 4613 CA LEU A1119 23.347 21.093 -19.113 1.00 0.00 C +ATOM 4614 C LEU A1119 23.065 19.592 -19.270 1.00 0.00 C +ATOM 4615 O LEU A1119 24.002 18.797 -19.326 1.00 0.00 O +ATOM 4616 CB LEU A1119 23.084 21.514 -17.665 1.00 0.00 C +ATOM 4617 CG LEU A1119 23.704 22.858 -17.295 1.00 0.00 C +ATOM 4618 CD1 LEU A1119 23.152 23.344 -15.958 1.00 0.00 C +ATOM 4619 CD2 LEU A1119 25.223 22.749 -17.257 1.00 0.00 C +ATOM 4620 H LEU A1119 22.252 22.985 -19.684 1.00 0.00 H +ATOM 4621 HA LEU A1119 24.470 21.155 -19.494 1.00 0.00 H +ATOM 4622 HB2 LEU A1119 23.523 20.551 -17.122 1.00 0.00 H +ATOM 4623 HB3 LEU A1119 21.946 21.342 -17.355 1.00 0.00 H +ATOM 4624 HG LEU A1119 23.390 23.662 -18.103 1.00 0.00 H +ATOM 4625 HD11 LEU A1119 23.558 24.455 -15.812 1.00 0.00 H +ATOM 4626 HD12 LEU A1119 21.999 23.598 -15.788 1.00 0.00 H +ATOM 4627 HD13 LEU A1119 23.420 22.635 -15.039 1.00 0.00 H +ATOM 4628 HD21 LEU A1119 25.492 21.965 -16.394 1.00 0.00 H +ATOM 4629 HD22 LEU A1119 25.827 23.759 -17.034 1.00 0.00 H +ATOM 4630 HD23 LEU A1119 25.851 22.422 -18.221 1.00 0.00 H +ATOM 4631 N ALA A1120 21.790 19.206 -19.351 1.00 0.00 N +ATOM 4632 CA ALA A1120 21.435 17.798 -19.547 1.00 0.00 C +ATOM 4633 C ALA A1120 22.010 17.245 -20.863 1.00 0.00 C +ATOM 4634 O ALA A1120 22.535 16.122 -20.901 1.00 0.00 O +ATOM 4635 CB ALA A1120 19.909 17.604 -19.487 1.00 0.00 C +ATOM 4636 H ALA A1120 21.007 20.053 -19.150 1.00 0.00 H +ATOM 4637 HA ALA A1120 21.884 17.099 -18.701 1.00 0.00 H +ATOM 4638 HB1 ALA A1120 19.648 17.056 -18.463 1.00 0.00 H +ATOM 4639 HB2 ALA A1120 19.211 18.567 -19.567 1.00 0.00 H +ATOM 4640 HB3 ALA A1120 19.521 16.924 -20.391 1.00 0.00 H +ATOM 4641 N LEU A1121 21.928 18.036 -21.926 1.00 0.00 N +ATOM 4642 CA LEU A1121 22.522 17.656 -23.212 1.00 0.00 C +ATOM 4643 C LEU A1121 24.035 17.437 -23.074 1.00 0.00 C +ATOM 4644 O LEU A1121 24.568 16.404 -23.497 1.00 0.00 O +ATOM 4645 CB LEU A1121 22.247 18.721 -24.281 1.00 0.00 C +ATOM 4646 CG LEU A1121 20.840 18.706 -24.886 1.00 0.00 C +ATOM 4647 CD1 LEU A1121 20.510 20.029 -25.574 1.00 0.00 C +ATOM 4648 CD2 LEU A1121 20.701 17.517 -25.861 1.00 0.00 C +ATOM 4649 H LEU A1121 21.549 19.150 -21.891 1.00 0.00 H +ATOM 4650 HA LEU A1121 22.055 16.592 -23.462 1.00 0.00 H +ATOM 4651 HB2 LEU A1121 22.544 19.842 -24.006 1.00 0.00 H +ATOM 4652 HB3 LEU A1121 22.971 18.501 -25.205 1.00 0.00 H +ATOM 4653 HG LEU A1121 19.898 18.376 -24.238 1.00 0.00 H +ATOM 4654 HD11 LEU A1121 19.763 20.712 -24.934 1.00 0.00 H +ATOM 4655 HD12 LEU A1121 21.387 20.532 -26.219 1.00 0.00 H +ATOM 4656 HD13 LEU A1121 19.761 19.938 -26.507 1.00 0.00 H +ATOM 4657 HD21 LEU A1121 21.302 17.702 -26.885 1.00 0.00 H +ATOM 4658 HD22 LEU A1121 19.594 17.345 -26.289 1.00 0.00 H +ATOM 4659 HD23 LEU A1121 20.887 16.376 -25.529 1.00 0.00 H +ATOM 4660 N ARG A1122 24.710 18.409 -22.471 1.00 0.00 N +ATOM 4661 CA ARG A1122 26.167 18.377 -22.352 1.00 0.00 C +ATOM 4662 C ARG A1122 26.648 17.218 -21.499 1.00 0.00 C +ATOM 4663 O ARG A1122 27.582 16.499 -21.888 1.00 0.00 O +ATOM 4664 CB ARG A1122 26.684 19.703 -21.806 1.00 0.00 C +ATOM 4665 CG ARG A1122 26.510 20.830 -22.806 1.00 0.00 C +ATOM 4666 CD ARG A1122 26.884 22.170 -22.222 1.00 0.00 C +ATOM 4667 NE ARG A1122 28.280 22.217 -21.794 1.00 0.00 N +ATOM 4668 CZ ARG A1122 28.860 23.288 -21.258 1.00 0.00 C +ATOM 4669 NH1 ARG A1122 28.173 24.405 -21.089 1.00 0.00 N1+ +ATOM 4670 NH2 ARG A1122 30.132 23.239 -20.894 1.00 0.00 N +ATOM 4671 H ARG A1122 24.258 19.283 -21.830 1.00 0.00 H +ATOM 4672 HA ARG A1122 26.644 18.258 -23.438 1.00 0.00 H +ATOM 4673 HB2 ARG A1122 26.309 20.049 -20.737 1.00 0.00 H +ATOM 4674 HB3 ARG A1122 27.797 19.391 -21.504 1.00 0.00 H +ATOM 4675 HG2 ARG A1122 27.280 20.543 -23.676 1.00 0.00 H +ATOM 4676 HG3 ARG A1122 25.586 20.878 -23.568 1.00 0.00 H +ATOM 4677 HD2 ARG A1122 26.730 22.890 -23.166 1.00 0.00 H +ATOM 4678 HD3 ARG A1122 26.181 22.640 -21.380 1.00 0.00 H +ATOM 4679 HE ARG A1122 29.045 21.405 -22.197 1.00 0.00 H +ATOM 4680 HH11 ARG A1122 27.747 25.082 -21.967 1.00 0.00 H +ATOM 4681 HH12 ARG A1122 28.043 24.613 -19.931 1.00 0.00 H +ATOM 4682 HH21 ARG A1122 30.935 22.418 -20.599 1.00 0.00 H +ATOM 4683 HH22 ARG A1122 30.724 23.882 -21.699 1.00 0.00 H +ATOM 4684 N VAL A1123 25.994 17.020 -20.356 1.00 0.00 N +ATOM 4685 CA VAL A1123 26.337 15.928 -19.458 1.00 0.00 C +ATOM 4686 C VAL A1123 26.102 14.568 -20.111 1.00 0.00 C +ATOM 4687 O VAL A1123 26.922 13.677 -19.981 1.00 0.00 O +ATOM 4688 CB VAL A1123 25.594 16.037 -18.103 1.00 0.00 C +ATOM 4689 CG1 VAL A1123 25.835 14.801 -17.241 1.00 0.00 C +ATOM 4690 CG2 VAL A1123 26.035 17.293 -17.365 1.00 0.00 C +ATOM 4691 H VAL A1123 25.843 18.067 -19.833 1.00 0.00 H +ATOM 4692 HA VAL A1123 27.513 15.946 -19.302 1.00 0.00 H +ATOM 4693 HB VAL A1123 24.423 15.964 -18.247 1.00 0.00 H +ATOM 4694 HG11 VAL A1123 26.057 13.756 -17.760 1.00 0.00 H +ATOM 4695 HG12 VAL A1123 26.896 15.007 -16.732 1.00 0.00 H +ATOM 4696 HG13 VAL A1123 24.907 14.803 -16.500 1.00 0.00 H +ATOM 4697 HG21 VAL A1123 25.566 18.377 -17.571 1.00 0.00 H +ATOM 4698 HG22 VAL A1123 25.795 17.423 -16.199 1.00 0.00 H +ATOM 4699 HG23 VAL A1123 27.223 17.449 -17.363 1.00 0.00 H +ATOM 4700 N ASP A1124 25.000 14.415 -20.836 1.00 0.00 N +ATOM 4701 CA ASP A1124 24.731 13.156 -21.532 1.00 0.00 C +ATOM 4702 C ASP A1124 25.734 12.901 -22.674 1.00 0.00 C +ATOM 4703 O ASP A1124 26.089 11.752 -22.935 1.00 0.00 O +ATOM 4704 CB ASP A1124 23.297 13.125 -22.059 1.00 0.00 C +ATOM 4705 CG ASP A1124 22.269 12.767 -20.988 1.00 0.00 C +ATOM 4706 OD1 ASP A1124 22.627 12.504 -19.799 1.00 0.00 O +ATOM 4707 OD2 ASP A1124 21.078 12.723 -21.353 1.00 0.00 O1- +ATOM 4708 H ASP A1124 24.095 15.105 -20.537 1.00 0.00 H +ATOM 4709 HA ASP A1124 24.703 12.076 -21.059 1.00 0.00 H +ATOM 4710 HB2 ASP A1124 23.047 12.342 -22.924 1.00 0.00 H +ATOM 4711 HB3 ASP A1124 22.698 14.051 -22.520 1.00 0.00 H +ATOM 4712 N GLN A1125 26.199 13.962 -23.335 1.00 0.00 N +ATOM 4713 CA GLN A1125 27.261 13.824 -24.349 1.00 0.00 C +ATOM 4714 C GLN A1125 28.583 13.343 -23.711 1.00 0.00 C +ATOM 4715 O GLN A1125 29.258 12.447 -24.251 1.00 0.00 O +ATOM 4716 CB GLN A1125 27.466 15.138 -25.120 1.00 0.00 C +ATOM 4717 CG GLN A1125 28.530 15.070 -26.245 1.00 0.00 C +ATOM 4718 CD GLN A1125 28.182 14.049 -27.325 1.00 0.00 C +ATOM 4719 NE2 GLN A1125 29.001 13.002 -27.446 1.00 0.00 N +ATOM 4720 OE1 GLN A1125 27.194 14.204 -28.043 1.00 0.00 O +ATOM 4721 H GLN A1125 25.885 15.077 -23.134 1.00 0.00 H +ATOM 4722 HA GLN A1125 26.678 13.108 -25.102 1.00 0.00 H +ATOM 4723 HB2 GLN A1125 27.985 16.048 -24.546 1.00 0.00 H +ATOM 4724 HB3 GLN A1125 26.517 15.538 -25.723 1.00 0.00 H +ATOM 4725 HG2 GLN A1125 29.634 15.166 -25.792 1.00 0.00 H +ATOM 4726 HG3 GLN A1125 28.561 16.032 -26.956 1.00 0.00 H +ATOM 4727 HE21 GLN A1125 29.942 12.926 -26.740 1.00 0.00 H +ATOM 4728 HE22 GLN A1125 29.012 12.390 -28.461 1.00 0.00 H +ATOM 4729 N ILE A1126 28.933 13.913 -22.556 1.00 0.00 N +ATOM 4730 CA ILE A1126 30.138 13.501 -21.818 1.00 0.00 C +ATOM 4731 C ILE A1126 30.055 12.037 -21.378 1.00 0.00 C +ATOM 4732 O ILE A1126 31.034 11.274 -21.510 1.00 0.00 O +ATOM 4733 CB ILE A1126 30.406 14.415 -20.592 1.00 0.00 C +ATOM 4734 CG1 ILE A1126 30.763 15.831 -21.068 1.00 0.00 C +ATOM 4735 CG2 ILE A1126 31.521 13.835 -19.722 1.00 0.00 C +ATOM 4736 CD1 ILE A1126 30.666 16.921 -20.002 1.00 0.00 C +ATOM 4737 H ILE A1126 28.433 14.886 -22.131 1.00 0.00 H +ATOM 4738 HA ILE A1126 31.049 13.613 -22.574 1.00 0.00 H +ATOM 4739 HB ILE A1126 29.463 14.497 -19.878 1.00 0.00 H +ATOM 4740 HG12 ILE A1126 30.344 16.296 -22.096 1.00 0.00 H +ATOM 4741 HG13 ILE A1126 31.811 15.836 -21.662 1.00 0.00 H +ATOM 4742 HG21 ILE A1126 31.568 12.646 -19.657 1.00 0.00 H +ATOM 4743 HG22 ILE A1126 32.588 13.938 -20.266 1.00 0.00 H +ATOM 4744 HG23 ILE A1126 31.540 14.328 -18.642 1.00 0.00 H +ATOM 4745 HD11 ILE A1126 31.716 17.416 -19.719 1.00 0.00 H +ATOM 4746 HD12 ILE A1126 29.910 16.767 -19.098 1.00 0.00 H +ATOM 4747 HD13 ILE A1126 30.197 17.811 -20.652 1.00 0.00 H +ATOM 4748 N ARG A1127 28.887 11.642 -20.867 1.00 0.00 N +ATOM 4749 CA ARG A1127 28.630 10.248 -20.499 1.00 0.00 C +ATOM 4750 C ARG A1127 28.819 9.317 -21.696 1.00 0.00 C +ATOM 4751 O ARG A1127 29.397 8.239 -21.565 1.00 0.00 O +ATOM 4752 CB ARG A1127 27.205 10.075 -19.967 1.00 0.00 C +ATOM 4753 CG ARG A1127 26.915 10.786 -18.651 1.00 0.00 C +ATOM 4754 CD ARG A1127 25.415 10.785 -18.361 1.00 0.00 C +ATOM 4755 NE ARG A1127 24.929 9.433 -18.077 1.00 0.00 N +ATOM 4756 CZ ARG A1127 23.659 9.039 -18.154 1.00 0.00 C +ATOM 4757 NH1 ARG A1127 22.697 9.874 -18.534 1.00 0.00 N1+ +ATOM 4758 NH2 ARG A1127 23.351 7.784 -17.864 1.00 0.00 N +ATOM 4759 H ARG A1127 28.447 12.544 -20.252 1.00 0.00 H +ATOM 4760 HA ARG A1127 29.439 9.826 -19.741 1.00 0.00 H +ATOM 4761 HB2 ARG A1127 26.249 10.175 -20.681 1.00 0.00 H +ATOM 4762 HB3 ARG A1127 27.090 8.893 -19.863 1.00 0.00 H +ATOM 4763 HG2 ARG A1127 27.874 11.446 -18.377 1.00 0.00 H +ATOM 4764 HG3 ARG A1127 27.095 10.337 -17.556 1.00 0.00 H +ATOM 4765 HD2 ARG A1127 25.132 11.802 -18.908 1.00 0.00 H +ATOM 4766 HD3 ARG A1127 24.809 11.222 -17.428 1.00 0.00 H +ATOM 4767 HE ARG A1127 25.671 8.521 -17.903 1.00 0.00 H +ATOM 4768 HH11 ARG A1127 22.852 10.344 -19.606 1.00 0.00 H +ATOM 4769 HH12 ARG A1127 21.592 9.517 -18.301 1.00 0.00 H +ATOM 4770 HH21 ARG A1127 23.746 7.184 -16.919 1.00 0.00 H +ATOM 4771 HH22 ARG A1127 22.880 6.977 -18.597 1.00 0.00 H +ATOM 4772 N ASP A1128 28.317 9.742 -22.855 1.00 0.00 N +ATOM 4773 CA ASP A1128 28.433 8.967 -24.093 1.00 0.00 C +ATOM 4774 C ASP A1128 29.910 8.839 -24.483 1.00 0.00 C +ATOM 4775 O ASP A1128 30.385 7.743 -24.788 1.00 0.00 O +ATOM 4776 CB ASP A1128 27.618 9.640 -25.206 1.00 0.00 C +ATOM 4777 CG ASP A1128 27.454 8.765 -26.442 1.00 0.00 C +ATOM 4778 OD1 ASP A1128 28.358 8.769 -27.299 1.00 0.00 O +ATOM 4779 OD2 ASP A1128 26.403 8.103 -26.574 1.00 0.00 O1- +ATOM 4780 H ASP A1128 27.848 10.814 -22.977 1.00 0.00 H +ATOM 4781 HA ASP A1128 27.856 7.927 -24.027 1.00 0.00 H +ATOM 4782 HB2 ASP A1128 27.799 10.585 -25.920 1.00 0.00 H +ATOM 4783 HB3 ASP A1128 26.451 9.749 -25.024 1.00 0.00 H +ATOM 4784 N ASN A1129 30.631 9.955 -24.438 1.00 0.00 N +ATOM 4785 CA ASN A1129 32.059 9.973 -24.745 1.00 0.00 C +ATOM 4786 C ASN A1129 32.844 9.035 -23.838 1.00 0.00 C +ATOM 4787 O ASN A1129 33.758 8.355 -24.301 1.00 0.00 O +ATOM 4788 CB ASN A1129 32.639 11.396 -24.634 1.00 0.00 C +ATOM 4789 CG ASN A1129 32.151 12.321 -25.731 1.00 0.00 C +ATOM 4790 ND2 ASN A1129 32.468 13.610 -25.608 1.00 0.00 N +ATOM 4791 OD1 ASN A1129 31.492 11.891 -26.672 1.00 0.00 O +ATOM 4792 H ASN A1129 30.320 10.993 -23.990 1.00 0.00 H +ATOM 4793 HA ASN A1129 32.272 9.530 -25.834 1.00 0.00 H +ATOM 4794 HB2 ASN A1129 33.776 11.319 -25.004 1.00 0.00 H +ATOM 4795 HB3 ASN A1129 32.797 12.030 -23.636 1.00 0.00 H +ATOM 4796 HD21 ASN A1129 33.228 14.038 -26.416 1.00 0.00 H +ATOM 4797 HD22 ASN A1129 32.303 14.413 -24.747 1.00 0.00 H +ATOM 4798 N MET A1130 32.488 9.005 -22.553 1.00 0.00 N +ATOM 4799 CA MET A1130 33.149 8.123 -21.587 1.00 0.00 C +ATOM 4800 C MET A1130 32.717 6.676 -21.766 1.00 0.00 C +ATOM 4801 O MET A1130 33.516 5.761 -21.551 1.00 0.00 O +ATOM 4802 CB MET A1130 32.852 8.561 -20.152 1.00 0.00 C +ATOM 4803 CG MET A1130 33.554 9.833 -19.753 1.00 0.00 C +ATOM 4804 SD MET A1130 33.040 10.425 -18.129 1.00 0.00 S +ATOM 4805 CE MET A1130 34.126 11.847 -17.955 1.00 0.00 C +ATOM 4806 H MET A1130 32.307 10.100 -22.164 1.00 0.00 H +ATOM 4807 HA MET A1130 34.291 7.971 -21.881 1.00 0.00 H +ATOM 4808 HB2 MET A1130 31.813 8.825 -19.644 1.00 0.00 H +ATOM 4809 HB3 MET A1130 33.436 7.720 -19.530 1.00 0.00 H +ATOM 4810 HG2 MET A1130 33.787 10.762 -20.465 1.00 0.00 H +ATOM 4811 HG3 MET A1130 34.623 9.365 -19.528 1.00 0.00 H +ATOM 4812 HE1 MET A1130 35.247 11.461 -18.110 1.00 0.00 H +ATOM 4813 HE2 MET A1130 33.786 12.785 -18.582 1.00 0.00 H +ATOM 4814 HE3 MET A1130 34.036 11.783 -16.769 1.00 0.00 H +ATOM 4815 N ALA A1131 31.453 6.474 -22.137 1.00 0.00 N +ATOM 4816 CA ALA A1131 30.907 5.138 -22.374 1.00 0.00 C +ATOM 4817 C ALA A1131 31.195 4.717 -23.806 1.00 0.00 C +ATOM 4818 O ALA A1131 32.084 3.905 -24.051 1.00 0.00 O +ATOM 4819 CB ALA A1131 29.400 5.118 -22.108 1.00 0.00 C +ATOM 4820 OXT ALA A1131 30.215 5.425 -24.297 1.00 0.00 O1- +ATOM 4821 H ALA A1131 30.878 7.483 -22.014 1.00 0.00 H +ATOM 4822 HA ALA A1131 31.397 4.215 -21.803 1.00 0.00 H +ATOM 4823 HB1 ALA A1131 29.185 4.677 -21.006 1.00 0.00 H +ATOM 4824 HB2 ALA A1131 28.764 6.076 -22.424 1.00 0.00 H +ATOM 4825 HB3 ALA A1131 28.752 4.223 -22.574 1.00 0.00 H +TER +HETATM 4826 O HOH B 0 42.839 -8.371 -18.751 1.00 0.00 O +HETATM 4827 H1 HOH B 0 41.998 -8.050 -19.079 1.00 0.00 H +HETATM 4828 H2 HOH B 0 43.188 -7.645 -18.235 1.00 0.00 H +HETATM 4829 O HOH B 1 35.795 -11.378 -22.774 1.00 0.00 O +HETATM 4830 H1 HOH B 1 35.511 -12.181 -22.338 1.00 0.00 H +HETATM 4831 H2 HOH B 1 35.609 -10.683 -22.143 1.00 0.00 H +HETATM 4832 O HOH B 2 46.993 -10.256 -24.390 1.00 0.00 O +HETATM 4833 H1 HOH B 2 46.379 -10.914 -24.715 1.00 0.00 H +HETATM 4834 H2 HOH B 2 46.841 -10.231 -23.445 1.00 0.00 H +HETATM 4835 O HOH B 3 50.015 0.749 -42.094 1.00 0.00 O +HETATM 4836 H1 HOH B 3 49.145 1.034 -42.373 1.00 0.00 H +HETATM 4837 H2 HOH B 3 50.477 0.555 -42.909 1.00 0.00 H +HETATM 4838 O HOH B 4 46.405 -10.219 -27.790 1.00 0.00 O +HETATM 4839 H1 HOH B 4 47.338 -10.026 -27.884 1.00 0.00 H +HETATM 4840 H2 HOH B 4 46.375 -10.997 -27.234 1.00 0.00 H +HETATM 4841 O HOH B 5 39.185 -12.995 -17.101 1.00 0.00 O +HETATM 4842 H1 HOH B 5 39.985 -13.514 -17.017 1.00 0.00 H +HETATM 4843 H2 HOH B 5 39.039 -12.931 -18.045 1.00 0.00 H +HETATM 4844 O HOH B 6 36.619 -6.006 -13.506 1.00 0.00 O +HETATM 4845 H1 HOH B 6 37.167 -5.242 -13.688 1.00 0.00 H +HETATM 4846 H2 HOH B 6 36.577 -6.049 -12.551 1.00 0.00 H +HETATM 4847 O HOH B 7 46.974 -6.992 -14.261 1.00 0.00 O +HETATM 4848 H1 HOH B 7 46.334 -6.445 -14.716 1.00 0.00 H +HETATM 4849 H2 HOH B 7 47.532 -7.339 -14.957 1.00 0.00 H +HETATM 4850 O HOH B 8 52.591 -3.572 -20.515 1.00 0.00 O +HETATM 4851 H1 HOH B 8 52.435 -2.649 -20.314 1.00 0.00 H +HETATM 4852 H2 HOH B 8 53.491 -3.598 -20.839 1.00 0.00 H +HETATM 4853 O HOH B 9 51.462 -16.875 -41.652 1.00 0.00 O +HETATM 4854 H1 HOH B 9 52.021 -17.651 -41.690 1.00 0.00 H +HETATM 4855 H2 HOH B 9 51.117 -16.784 -42.540 1.00 0.00 H +HETATM 4856 O HOH B 10 36.503 -16.768 -19.185 1.00 0.00 O +HETATM 4857 H1 HOH B 10 36.184 -17.645 -19.396 1.00 0.00 H +HETATM 4858 H2 HOH B 10 37.266 -16.647 -19.751 1.00 0.00 H +HETATM 4859 O HOH B 11 49.521 -0.466 -25.895 1.00 0.00 O +HETATM 4860 H1 HOH B 11 49.448 0.339 -26.408 1.00 0.00 H +HETATM 4861 H2 HOH B 11 50.333 -0.872 -26.200 1.00 0.00 H +HETATM 4862 O HOH B 12 46.147 -13.008 -27.218 1.00 0.00 O +HETATM 4863 H1 HOH B 12 46.172 -13.862 -26.786 1.00 0.00 H +HETATM 4864 H2 HOH B 12 45.769 -13.186 -28.079 1.00 0.00 H +HETATM 4865 O HOH B 13 51.539 7.459 -22.215 1.00 0.00 O +HETATM 4866 H1 HOH B 13 51.089 6.761 -22.691 1.00 0.00 H +HETATM 4867 H2 HOH B 13 50.926 7.713 -21.526 1.00 0.00 H +HETATM 4868 O HOH B 14 51.186 -15.997 -17.030 1.00 0.00 O +HETATM 4869 H1 HOH B 14 50.491 -15.339 -17.019 1.00 0.00 H +HETATM 4870 H2 HOH B 14 51.419 -16.085 -17.954 1.00 0.00 H +HETATM 4871 O HOH B 15 45.006 -12.102 -14.888 1.00 0.00 O +HETATM 4872 H1 HOH B 15 44.430 -12.009 -15.647 1.00 0.00 H +HETATM 4873 H2 HOH B 15 45.815 -11.660 -15.145 1.00 0.00 H +HETATM 4874 O HOH B 16 43.575 -13.089 -23.409 1.00 0.00 O +HETATM 4875 H1 HOH B 16 43.552 -14.045 -23.436 1.00 0.00 H +HETATM 4876 H2 HOH B 16 44.415 -12.880 -22.999 1.00 0.00 H +HETATM 4877 O HOH B 17 45.458 7.043 -37.744 1.00 0.00 O +HETATM 4878 H1 HOH B 17 44.561 7.261 -37.998 1.00 0.00 H +HETATM 4879 H2 HOH B 17 45.996 7.357 -38.471 1.00 0.00 H +HETATM 4880 O HOH B 18 36.750 -14.132 -33.504 1.00 0.00 O +HETATM 4881 H1 HOH B 18 36.277 -13.865 -34.292 1.00 0.00 H +HETATM 4882 H2 HOH B 18 37.549 -13.605 -33.513 1.00 0.00 H +HETATM 4883 O HOH B 19 46.780 2.721 -22.362 1.00 0.00 O +HETATM 4884 H1 HOH B 19 46.813 1.773 -22.239 1.00 0.00 H +HETATM 4885 H2 HOH B 19 46.149 2.849 -23.071 1.00 0.00 H +HETATM 4886 O HOH B 20 46.715 5.521 -35.820 1.00 0.00 O +HETATM 4887 H1 HOH B 20 46.522 6.003 -35.017 1.00 0.00 H +HETATM 4888 H2 HOH B 20 46.388 6.084 -36.522 1.00 0.00 H +HETATM 4889 O HOH B 21 38.303 -1.403 -32.169 1.00 0.00 O +HETATM 4890 H1 HOH B 21 38.812 -0.856 -31.571 1.00 0.00 H +HETATM 4891 H2 HOH B 21 38.683 -1.233 -33.031 1.00 0.00 H +HETATM 4892 O HOH B 22 49.595 -4.654 -37.354 1.00 0.00 O +HETATM 4893 H1 HOH B 22 49.746 -5.592 -37.468 1.00 0.00 H +HETATM 4894 H2 HOH B 22 49.011 -4.416 -38.074 1.00 0.00 H +HETATM 4895 O HOH B 23 37.796 -15.509 -31.055 1.00 0.00 O +HETATM 4896 H1 HOH B 23 37.320 -15.168 -31.812 1.00 0.00 H +HETATM 4897 H2 HOH B 23 37.472 -14.995 -30.316 1.00 0.00 H +HETATM 4898 O HOH B 24 45.350 7.884 -34.529 1.00 0.00 O +HETATM 4899 H1 HOH B 24 45.050 7.876 -35.437 1.00 0.00 H +HETATM 4900 H2 HOH B 24 44.775 8.512 -34.092 1.00 0.00 H +HETATM 4901 O HOH B 25 47.356 0.202 -21.874 1.00 0.00 O +HETATM 4902 H1 HOH B 25 47.249 -0.671 -22.251 1.00 0.00 H +HETATM 4903 H2 HOH B 25 47.970 0.077 -21.149 1.00 0.00 H +HETATM 4904 O HOH B 26 49.488 -13.447 -40.675 1.00 0.00 O +HETATM 4905 H1 HOH B 26 48.696 -12.984 -40.951 1.00 0.00 H +HETATM 4906 H2 HOH B 26 49.179 -14.092 -40.039 1.00 0.00 H +HETATM 4907 O HOH B 27 40.628 9.334 -24.901 1.00 0.00 O +HETATM 4908 H1 HOH B 27 40.762 9.483 -23.965 1.00 0.00 H +HETATM 4909 H2 HOH B 27 40.243 10.150 -25.221 1.00 0.00 H +HETATM 4910 O HOH B 28 46.134 -0.319 -37.035 1.00 0.00 O +HETATM 4911 H1 HOH B 28 45.484 -0.672 -37.642 1.00 0.00 H +HETATM 4912 H2 HOH B 28 45.623 0.192 -36.407 1.00 0.00 H +HETATM 4913 O HOH B 29 48.719 -15.060 -38.481 1.00 0.00 O +HETATM 4914 H1 HOH B 29 49.311 -15.069 -37.729 1.00 0.00 H +HETATM 4915 H2 HOH B 29 48.026 -15.678 -38.248 1.00 0.00 H +HETATM 4916 O HOH B 30 38.955 4.419 -23.777 1.00 0.00 O +HETATM 4917 H1 HOH B 30 39.834 4.043 -23.822 1.00 0.00 H +HETATM 4918 H2 HOH B 30 39.045 5.287 -24.170 1.00 0.00 H +HETATM 4919 O HOH B 31 35.666 1.292 -38.446 1.00 0.00 O +HETATM 4920 H1 HOH B 31 36.559 0.969 -38.562 1.00 0.00 H +HETATM 4921 H2 HOH B 31 35.118 0.651 -38.900 1.00 0.00 H +HETATM 4922 O HOH B 32 51.389 5.696 -38.399 1.00 0.00 O +HETATM 4923 H1 HOH B 32 51.269 4.914 -38.939 1.00 0.00 H +HETATM 4924 H2 HOH B 32 50.548 5.813 -37.956 1.00 0.00 H +HETATM 4925 O HOH B 33 49.846 0.143 -29.954 1.00 0.00 O +HETATM 4926 H1 HOH B 33 50.089 1.030 -30.220 1.00 0.00 H +HETATM 4927 H2 HOH B 33 50.673 -0.267 -29.700 1.00 0.00 H +HETATM 4928 O HOH B 34 48.471 4.787 -21.242 1.00 0.00 O +HETATM 4929 H1 HOH B 34 48.116 4.068 -21.765 1.00 0.00 H +HETATM 4930 H2 HOH B 34 48.955 5.323 -21.870 1.00 0.00 H +HETATM 4931 O HOH B 35 40.306 2.304 -26.560 1.00 0.00 O +HETATM 4932 H1 HOH B 35 40.905 3.050 -26.529 1.00 0.00 H +HETATM 4933 H2 HOH B 35 40.839 1.558 -26.284 1.00 0.00 H +HETATM 4934 O HOH B 36 41.426 1.211 -36.380 1.00 0.00 O +HETATM 4935 H1 HOH B 36 42.082 1.594 -35.798 1.00 0.00 H +HETATM 4936 H2 HOH B 36 40.610 1.249 -35.881 1.00 0.00 H +HETATM 4937 O HOH B 37 37.938 -1.399 -37.621 1.00 0.00 O +HETATM 4938 H1 HOH B 37 37.291 -1.560 -36.933 1.00 0.00 H +HETATM 4939 H2 HOH B 37 38.783 -1.534 -37.192 1.00 0.00 H +HETATM 4940 O HOH B 38 49.934 8.596 -35.773 1.00 0.00 O +HETATM 4941 H1 HOH B 38 50.384 7.961 -35.217 1.00 0.00 H +HETATM 4942 H2 HOH B 38 49.595 8.078 -36.503 1.00 0.00 H +HETATM 4943 O HOH B 39 42.124 -1.282 -40.765 1.00 0.00 O +HETATM 4944 H1 HOH B 39 41.532 -0.667 -41.198 1.00 0.00 H +HETATM 4945 H2 HOH B 39 41.625 -2.097 -40.710 1.00 0.00 H +HETATM 4946 O HOH B 40 41.480 7.202 -13.206 1.00 0.00 O +HETATM 4947 H1 HOH B 40 40.884 7.365 -13.938 1.00 0.00 H +HETATM 4948 H2 HOH B 40 40.990 6.623 -12.622 1.00 0.00 H +HETATM 4949 O HOH B 41 52.065 -1.119 -21.902 1.00 0.00 O +HETATM 4950 H1 HOH B 41 52.132 -1.830 -22.539 1.00 0.00 H +HETATM 4951 H2 HOH B 41 51.322 -0.596 -22.203 1.00 0.00 H +HETATM 4952 O HOH B 42 42.893 2.903 -39.753 1.00 0.00 O +HETATM 4953 H1 HOH B 42 43.201 3.666 -40.241 1.00 0.00 H +HETATM 4954 H2 HOH B 42 43.274 3.006 -38.881 1.00 0.00 H +HETATM 4955 O HOH B 43 46.004 3.292 -26.027 1.00 0.00 O +HETATM 4956 H1 HOH B 43 45.256 3.021 -25.495 1.00 0.00 H +HETATM 4957 H2 HOH B 43 46.142 2.565 -26.635 1.00 0.00 H +HETATM 4958 O HOH B 44 51.073 4.915 -29.131 1.00 0.00 O +HETATM 4959 H1 HOH B 44 51.874 5.025 -29.643 1.00 0.00 H +HETATM 4960 H2 HOH B 44 50.709 4.082 -29.431 1.00 0.00 H +HETATM 4961 O HOH B 45 44.795 -14.748 -37.397 1.00 0.00 O +HETATM 4962 H1 HOH B 45 44.479 -14.515 -38.270 1.00 0.00 H +HETATM 4963 H2 HOH B 45 45.047 -15.668 -37.470 1.00 0.00 H +HETATM 4964 O HOH B 46 39.901 -0.039 -30.576 1.00 0.00 O +HETATM 4965 H1 HOH B 46 39.472 0.770 -30.299 1.00 0.00 H +HETATM 4966 H2 HOH B 46 40.662 -0.116 -30.000 1.00 0.00 H +HETATM 4967 O HOH B 47 38.875 -4.702 -39.935 1.00 0.00 O +HETATM 4968 H1 HOH B 47 39.264 -4.044 -40.511 1.00 0.00 H +HETATM 4969 H2 HOH B 47 39.428 -4.694 -39.154 1.00 0.00 H +HETATM 4970 O HOH B 48 39.807 -2.405 -34.216 1.00 0.00 O +HETATM 4971 H1 HOH B 48 39.859 -2.024 -35.092 1.00 0.00 H +HETATM 4972 H2 HOH B 48 39.220 -3.154 -34.314 1.00 0.00 H +HETATM 4973 O HOH B 49 46.792 9.177 -29.046 1.00 0.00 O +HETATM 4974 H1 HOH B 49 47.588 8.836 -28.638 1.00 0.00 H +HETATM 4975 H2 HOH B 49 46.457 9.820 -28.420 1.00 0.00 H +HETATM 4976 O HOH B 50 46.899 9.238 -42.391 1.00 0.00 O +HETATM 4977 H1 HOH B 50 46.772 8.915 -43.283 1.00 0.00 H +HETATM 4978 H2 HOH B 50 46.354 10.024 -42.341 1.00 0.00 H +HETATM 4979 O HOH B 51 45.792 -5.850 -25.212 1.00 0.00 O +HETATM 4980 H1 HOH B 51 45.334 -6.687 -25.292 1.00 0.00 H +HETATM 4981 H2 HOH B 51 46.565 -5.945 -25.768 1.00 0.00 H +HETATM 4982 O HOH B 52 42.333 4.681 -36.121 1.00 0.00 O +HETATM 4983 H1 HOH B 52 42.942 4.198 -36.679 1.00 0.00 H +HETATM 4984 H2 HOH B 52 41.680 5.033 -36.726 1.00 0.00 H +HETATM 4985 O HOH B 53 36.409 -2.408 -40.075 1.00 0.00 O +HETATM 4986 H1 HOH B 53 37.003 -2.353 -39.326 1.00 0.00 H +HETATM 4987 H2 HOH B 53 36.934 -2.117 -40.820 1.00 0.00 H +HETATM 4988 O HOH B 54 42.541 5.870 -30.128 1.00 0.00 O +HETATM 4989 H1 HOH B 54 42.389 6.806 -30.000 1.00 0.00 H +HETATM 4990 H2 HOH B 54 43.489 5.768 -30.044 1.00 0.00 H +HETATM 4991 O HOH B 55 45.597 5.319 -31.630 1.00 0.00 O +HETATM 4992 H1 HOH B 55 45.689 6.018 -30.982 1.00 0.00 H +HETATM 4993 H2 HOH B 55 45.159 5.737 -32.372 1.00 0.00 H +HETATM 4994 O HOH B 56 48.484 -18.134 -33.537 1.00 0.00 O +HETATM 4995 H1 HOH B 56 49.262 -18.630 -33.281 1.00 0.00 H +HETATM 4996 H2 HOH B 56 48.267 -17.612 -32.765 1.00 0.00 H +HETATM 4997 O HOH B 57 46.534 2.086 -41.200 1.00 0.00 O +HETATM 4998 H1 HOH B 57 46.499 1.202 -41.566 1.00 0.00 H +HETATM 4999 H2 HOH B 57 46.062 2.627 -41.833 1.00 0.00 H +HETATM 5000 O HOH B 58 36.243 -5.443 -40.712 1.00 0.00 O +HETATM 5001 H1 HOH B 58 35.614 -4.732 -40.593 1.00 0.00 H +HETATM 5002 H2 HOH B 58 37.094 -5.043 -40.535 1.00 0.00 H +HETATM 5003 O HOH B 59 51.481 3.697 -35.206 1.00 0.00 O +HETATM 5004 H1 HOH B 59 51.542 3.587 -36.155 1.00 0.00 H +HETATM 5005 H2 HOH B 59 52.385 3.824 -34.920 1.00 0.00 H +HETATM 5006 O HOH B 60 43.306 -4.549 -24.918 1.00 0.00 O +HETATM 5007 H1 HOH B 60 43.009 -4.580 -24.009 1.00 0.00 H +HETATM 5008 H2 HOH B 60 44.083 -5.108 -24.937 1.00 0.00 H +HETATM 5009 O HOH B 61 39.993 2.376 -32.240 1.00 0.00 O +HETATM 5010 H1 HOH B 61 39.454 2.826 -31.589 1.00 0.00 H +HETATM 5011 H2 HOH B 61 40.684 3.003 -32.454 1.00 0.00 H +HETATM 5012 O HOH B 62 47.258 3.073 -31.920 1.00 0.00 O +HETATM 5013 H1 HOH B 62 47.542 3.067 -32.834 1.00 0.00 H +HETATM 5014 H2 HOH B 62 46.578 3.746 -31.884 1.00 0.00 H +HETATM 5015 O HOH B 63 38.936 2.163 -28.971 1.00 0.00 O +HETATM 5016 H1 HOH B 63 39.273 2.919 -29.452 1.00 0.00 H +HETATM 5017 H2 HOH B 63 39.446 2.146 -28.161 1.00 0.00 H +HETATM 5018 O HOH B 64 36.620 -20.191 -17.408 1.00 0.00 O +HETATM 5019 H1 HOH B 64 37.405 -20.120 -17.951 1.00 0.00 H +HETATM 5020 H2 HOH B 64 36.870 -19.797 -16.572 1.00 0.00 H +HETATM 5021 O HOH B 65 36.410 -3.499 -27.228 1.00 0.00 O +HETATM 5022 H1 HOH B 65 35.806 -3.933 -26.625 1.00 0.00 H +HETATM 5023 H2 HOH B 65 35.935 -2.724 -27.527 1.00 0.00 H +HETATM 5024 O HOH B 66 42.367 3.992 -33.160 1.00 0.00 O +HETATM 5025 H1 HOH B 66 42.467 4.900 -32.875 1.00 0.00 H +HETATM 5026 H2 HOH B 66 42.497 4.022 -34.108 1.00 0.00 H +HETATM 5027 O HOH B 67 46.061 -18.742 -27.423 1.00 0.00 O +HETATM 5028 H1 HOH B 67 46.227 -18.714 -26.480 1.00 0.00 H +HETATM 5029 H2 HOH B 67 46.336 -17.882 -27.740 1.00 0.00 H +HETATM 5030 O HOH B 68 46.937 -0.966 -17.805 1.00 0.00 O +HETATM 5031 H1 HOH B 68 47.668 -0.855 -18.413 1.00 0.00 H +HETATM 5032 H2 HOH B 68 47.108 -0.334 -17.107 1.00 0.00 H +HETATM 5033 O HOH B 69 38.959 -0.813 -24.944 1.00 0.00 O +HETATM 5034 H1 HOH B 69 38.070 -0.620 -24.645 1.00 0.00 H +HETATM 5035 H2 HOH B 69 39.523 -0.509 -24.234 1.00 0.00 H +HETATM 5036 O HOH B 70 38.734 1.760 -34.965 1.00 0.00 O +HETATM 5037 H1 HOH B 70 39.047 2.517 -34.469 1.00 0.00 H +HETATM 5038 H2 HOH B 70 37.780 1.837 -34.944 1.00 0.00 H +HETATM 5039 O HOH B 71 51.065 3.068 -23.136 1.00 0.00 O +HETATM 5040 H1 HOH B 71 51.634 2.926 -23.892 1.00 0.00 H +HETATM 5041 H2 HOH B 71 50.629 2.227 -23.002 1.00 0.00 H +HETATM 5042 O HOH B 72 42.690 1.264 -33.868 1.00 0.00 O +HETATM 5043 H1 HOH B 72 42.891 2.026 -33.324 1.00 0.00 H +HETATM 5044 H2 HOH B 72 42.177 0.691 -33.298 1.00 0.00 H +HETATM 5045 O HOH B 73 48.112 5.834 -13.911 1.00 0.00 O +HETATM 5046 H1 HOH B 73 47.787 5.790 -13.012 1.00 0.00 H +HETATM 5047 H2 HOH B 73 47.329 5.976 -14.443 1.00 0.00 H +HETATM 5048 O HOH B 74 47.694 8.701 -33.441 1.00 0.00 O +HETATM 5049 H1 HOH B 74 46.856 8.353 -33.747 1.00 0.00 H +HETATM 5050 H2 HOH B 74 48.149 8.967 -34.240 1.00 0.00 H +HETATM 5051 O HOH B 75 46.898 5.909 -26.619 1.00 0.00 O +HETATM 5052 H1 HOH B 75 47.522 5.839 -27.341 1.00 0.00 H +HETATM 5053 H2 HOH B 75 46.898 5.040 -26.216 1.00 0.00 H +HETATM 5054 O HOH B 76 46.494 -1.714 -40.381 1.00 0.00 O +HETATM 5055 H1 HOH B 76 46.300 -0.782 -40.276 1.00 0.00 H +HETATM 5056 H2 HOH B 76 47.190 -1.887 -39.746 1.00 0.00 H +HETATM 5057 O HOH B 77 49.272 -19.743 -41.298 1.00 0.00 O +HETATM 5058 H1 HOH B 77 48.491 -19.966 -41.804 1.00 0.00 H +HETATM 5059 H2 HOH B 77 49.277 -18.786 -41.272 1.00 0.00 H +HETATM 5060 O HOH B 78 38.802 -19.603 -38.571 1.00 0.00 O +HETATM 5061 H1 HOH B 78 39.757 -19.536 -38.577 1.00 0.00 H +HETATM 5062 H2 HOH B 78 38.506 -18.778 -38.187 1.00 0.00 H +HETATM 5063 O HOH B 79 45.049 1.269 -35.171 1.00 0.00 O +HETATM 5064 H1 HOH B 79 44.445 1.296 -34.429 1.00 0.00 H +HETATM 5065 H2 HOH B 79 45.839 1.707 -34.853 1.00 0.00 H +HETATM 5066 O HOH B 80 45.434 -4.310 -21.351 1.00 0.00 O +HETATM 5067 H1 HOH B 80 44.524 -4.035 -21.243 1.00 0.00 H +HETATM 5068 H2 HOH B 80 45.377 -5.219 -21.645 1.00 0.00 H +HETATM 5069 O HOH B 81 43.622 1.136 -28.485 1.00 0.00 O +HETATM 5070 H1 HOH B 81 44.520 1.146 -28.154 1.00 0.00 H +HETATM 5071 H2 HOH B 81 43.606 1.816 -29.158 1.00 0.00 H +HETATM 5072 O HOH B 82 43.869 -0.461 -17.882 1.00 0.00 O +HETATM 5073 H1 HOH B 82 43.676 -1.001 -17.115 1.00 0.00 H +HETATM 5074 H2 HOH B 82 44.824 -0.462 -17.942 1.00 0.00 H +HETATM 5075 O HOH B 83 48.579 -18.881 -30.610 1.00 0.00 O +HETATM 5076 H1 HOH B 83 49.202 -19.581 -30.413 1.00 0.00 H +HETATM 5077 H2 HOH B 83 47.735 -19.222 -30.315 1.00 0.00 H +HETATM 5078 O HOH B 84 48.902 5.835 -37.581 1.00 0.00 O +HETATM 5079 H1 HOH B 84 48.706 5.669 -36.659 1.00 0.00 H +HETATM 5080 H2 HOH B 84 48.141 5.498 -38.053 1.00 0.00 H +HETATM 5081 O HOH B 85 49.596 3.010 -30.394 1.00 0.00 O +HETATM 5082 H1 HOH B 85 48.689 2.932 -30.692 1.00 0.00 H +HETATM 5083 H2 HOH B 85 50.103 3.126 -31.197 1.00 0.00 H +HETATM 5084 O HOH B 86 43.594 3.015 -18.545 1.00 0.00 O +HETATM 5085 H1 HOH B 86 44.259 2.515 -19.018 1.00 0.00 H +HETATM 5086 H2 HOH B 86 43.583 3.869 -18.979 1.00 0.00 H +HETATM 5087 O HOH B 87 42.828 -18.001 -23.348 1.00 0.00 O +HETATM 5088 H1 HOH B 87 43.380 -18.767 -23.505 1.00 0.00 H +HETATM 5089 H2 HOH B 87 42.077 -18.342 -22.861 1.00 0.00 H +HETATM 5090 O HOH B 88 52.294 -7.903 -41.948 1.00 0.00 O +HETATM 5091 H1 HOH B 88 51.772 -7.148 -42.221 1.00 0.00 H +HETATM 5092 H2 HOH B 88 51.860 -8.221 -41.156 1.00 0.00 H +HETATM 5093 O HOH B 89 47.072 -4.322 -19.201 1.00 0.00 O +HETATM 5094 H1 HOH B 89 47.716 -3.797 -19.677 1.00 0.00 H +HETATM 5095 H2 HOH B 89 46.414 -4.548 -19.858 1.00 0.00 H +HETATM 5096 O HOH B 90 50.129 -7.334 -37.273 1.00 0.00 O +HETATM 5097 H1 HOH B 90 50.001 -7.512 -36.341 1.00 0.00 H +HETATM 5098 H2 HOH B 90 49.246 -7.345 -37.643 1.00 0.00 H +HETATM 5099 O HOH B 91 46.524 -0.436 -33.208 1.00 0.00 O +HETATM 5100 H1 HOH B 91 45.732 -0.379 -32.674 1.00 0.00 H +HETATM 5101 H2 HOH B 91 47.238 -0.253 -32.597 1.00 0.00 H +HETATM 5102 O HOH B 92 42.397 8.287 -28.912 1.00 0.00 O +HETATM 5103 H1 HOH B 92 42.988 9.020 -28.738 1.00 0.00 H +HETATM 5104 H2 HOH B 92 41.592 8.512 -28.446 1.00 0.00 H +HETATM 5105 O HOH B 93 45.398 2.415 -16.465 1.00 0.00 O +HETATM 5106 H1 HOH B 93 44.911 2.453 -17.289 1.00 0.00 H +HETATM 5107 H2 HOH B 93 45.361 3.308 -16.123 1.00 0.00 H +HETATM 5108 O HOH B 94 47.741 -1.837 -35.408 1.00 0.00 O +HETATM 5109 H1 HOH B 94 47.373 -1.609 -34.554 1.00 0.00 H +HETATM 5110 H2 HOH B 94 47.193 -1.368 -36.038 1.00 0.00 H +HETATM 5111 O HOH B 95 37.082 9.525 -27.252 1.00 0.00 O +HETATM 5112 H1 HOH B 95 37.061 10.476 -27.141 1.00 0.00 H +HETATM 5113 H2 HOH B 95 37.913 9.354 -27.695 1.00 0.00 H +HETATM 5114 O HOH B 96 42.461 0.356 -25.255 1.00 0.00 O +HETATM 5115 H1 HOH B 96 43.079 -0.341 -25.474 1.00 0.00 H +HETATM 5116 H2 HOH B 96 41.903 -0.022 -24.575 1.00 0.00 H +HETATM 5117 O HOH B 97 43.986 -16.008 -41.285 1.00 0.00 O +HETATM 5118 H1 HOH B 97 44.077 -15.365 -40.582 1.00 0.00 H +HETATM 5119 H2 HOH B 97 43.165 -16.462 -41.091 1.00 0.00 H +HETATM 5120 O HOH B 98 46.830 8.577 -39.676 1.00 0.00 O +HETATM 5121 H1 HOH B 98 46.840 9.408 -39.200 1.00 0.00 H +HETATM 5122 H2 HOH B 98 47.233 8.780 -40.521 1.00 0.00 H +HETATM 5123 O HOH B 99 41.761 3.320 -23.045 1.00 0.00 O +HETATM 5124 H1 HOH B 99 41.955 3.103 -23.957 1.00 0.00 H +HETATM 5125 H2 HOH B 99 42.588 3.656 -22.697 1.00 0.00 H +HETATM 5126 O HOH B 100 45.839 8.248 -31.183 1.00 0.00 O +HETATM 5127 H1 HOH B 100 46.636 8.110 -31.695 1.00 0.00 H +HETATM 5128 H2 HOH B 100 46.151 8.418 -30.294 1.00 0.00 H +HETATM 5129 O HOH B 101 53.016 2.178 -15.719 1.00 0.00 O +HETATM 5130 H1 HOH B 101 53.267 2.687 -14.948 1.00 0.00 H +HETATM 5131 H2 HOH B 101 53.749 2.285 -16.326 1.00 0.00 H +HETATM 5132 O HOH B 102 37.309 8.264 -35.563 1.00 0.00 O +HETATM 5133 H1 HOH B 102 37.978 7.755 -36.019 1.00 0.00 H +HETATM 5134 H2 HOH B 102 36.524 7.718 -35.601 1.00 0.00 H +HETATM 5135 O HOH B 103 38.982 4.523 -34.079 1.00 0.00 O +HETATM 5136 H1 HOH B 103 39.384 5.359 -33.844 1.00 0.00 H +HETATM 5137 H2 HOH B 103 38.146 4.763 -34.480 1.00 0.00 H +HETATM 5138 O HOH B 104 37.041 6.569 -42.749 1.00 0.00 O +HETATM 5139 H1 HOH B 104 37.817 6.882 -43.214 1.00 0.00 H +HETATM 5140 H2 HOH B 104 36.863 5.710 -43.131 1.00 0.00 H +HETATM 5141 O HOH B 105 37.140 -1.126 -29.539 1.00 0.00 O +HETATM 5142 H1 HOH B 105 36.450 -0.741 -30.079 1.00 0.00 H +HETATM 5143 H2 HOH B 105 37.633 -1.683 -30.142 1.00 0.00 H +HETATM 5144 O HOH B 106 39.573 6.681 -24.999 1.00 0.00 O +HETATM 5145 H1 HOH B 106 39.391 6.634 -25.937 1.00 0.00 H +HETATM 5146 H2 HOH B 106 40.081 7.486 -24.894 1.00 0.00 H +HETATM 5147 O HOH B 107 48.908 1.866 -27.533 1.00 0.00 O +HETATM 5148 H1 HOH B 107 47.956 1.773 -27.508 1.00 0.00 H +HETATM 5149 H2 HOH B 107 49.148 1.640 -28.431 1.00 0.00 H +HETATM 5150 O HOH B 108 48.584 1.180 -36.781 1.00 0.00 O +HETATM 5151 H1 HOH B 108 49.114 1.620 -37.446 1.00 0.00 H +HETATM 5152 H2 HOH B 108 48.031 0.575 -37.276 1.00 0.00 H +HETATM 5153 O HOH B 109 39.069 -14.005 -41.240 1.00 0.00 O +HETATM 5154 H1 HOH B 109 39.631 -13.338 -41.635 1.00 0.00 H +HETATM 5155 H2 HOH B 109 39.604 -14.387 -40.544 1.00 0.00 H +HETATM 5156 O HOH B 110 52.640 3.412 -43.046 1.00 0.00 O +HETATM 5157 H1 HOH B 110 53.095 4.182 -42.705 1.00 0.00 H +HETATM 5158 H2 HOH B 110 51.769 3.732 -43.282 1.00 0.00 H +HETATM 5159 O HOH B 111 42.823 2.289 -15.032 1.00 0.00 O +HETATM 5160 H1 HOH B 111 42.236 2.179 -15.780 1.00 0.00 H +HETATM 5161 H2 HOH B 111 43.702 2.214 -15.405 1.00 0.00 H +HETATM 5162 O HOH B 112 35.765 -16.627 -37.308 1.00 0.00 O +HETATM 5163 H1 HOH B 112 35.620 -17.541 -37.550 1.00 0.00 H +HETATM 5164 H2 HOH B 112 35.701 -16.619 -36.353 1.00 0.00 H +HETATM 5165 O HOH B 113 50.968 0.667 -15.011 1.00 0.00 O +HETATM 5166 H1 HOH B 113 50.336 1.343 -15.253 1.00 0.00 H +HETATM 5167 H2 HOH B 113 51.808 0.998 -15.331 1.00 0.00 H +HETATM 5168 O HOH B 114 44.324 -15.250 -16.926 1.00 0.00 O +HETATM 5169 H1 HOH B 114 44.194 -15.351 -15.983 1.00 0.00 H +HETATM 5170 H2 HOH B 114 43.595 -14.699 -17.212 1.00 0.00 H +HETATM 5171 O HOH B 115 40.683 -19.186 -15.528 1.00 0.00 O +HETATM 5172 H1 HOH B 115 40.865 -18.377 -16.005 1.00 0.00 H +HETATM 5173 H2 HOH B 115 40.552 -19.843 -16.212 1.00 0.00 H +HETATM 5174 O HOH B 116 48.244 1.863 -18.618 1.00 0.00 O +HETATM 5175 H1 HOH B 116 48.341 1.584 -17.707 1.00 0.00 H +HETATM 5176 H2 HOH B 116 48.768 1.237 -19.118 1.00 0.00 H +HETATM 5177 O HOH B 117 40.376 6.244 -41.064 1.00 0.00 O +HETATM 5178 H1 HOH B 117 40.459 5.523 -40.440 1.00 0.00 H +HETATM 5179 H2 HOH B 117 39.556 6.675 -40.826 1.00 0.00 H +HETATM 5180 O HOH B 118 44.904 6.277 -28.442 1.00 0.00 O +HETATM 5181 H1 HOH B 118 45.359 6.071 -27.626 1.00 0.00 H +HETATM 5182 H2 HOH B 118 44.737 7.219 -28.393 1.00 0.00 H +HETATM 5183 O HOH B 119 51.884 3.263 -20.687 1.00 0.00 O +HETATM 5184 H1 HOH B 119 51.533 3.367 -21.571 1.00 0.00 H +HETATM 5185 H2 HOH B 119 51.124 3.370 -20.113 1.00 0.00 H +HETATM 5186 O HOH B 120 42.623 -4.191 -22.411 1.00 0.00 O +HETATM 5187 H1 HOH B 120 42.049 -4.449 -21.689 1.00 0.00 H +HETATM 5188 H2 HOH B 120 42.622 -3.234 -22.387 1.00 0.00 H +HETATM 5189 O HOH B 121 52.039 7.745 -27.105 1.00 0.00 O +HETATM 5190 H1 HOH B 121 52.421 8.267 -26.401 1.00 0.00 H +HETATM 5191 H2 HOH B 121 52.610 7.902 -27.858 1.00 0.00 H +HETATM 5192 O HOH B 122 49.770 3.973 -19.061 1.00 0.00 O +HETATM 5193 H1 HOH B 122 49.259 3.192 -18.851 1.00 0.00 H +HETATM 5194 H2 HOH B 122 49.210 4.474 -19.654 1.00 0.00 H +HETATM 5195 O HOH B 123 49.166 -3.189 -20.799 1.00 0.00 O +HETATM 5196 H1 HOH B 123 49.729 -3.799 -20.322 1.00 0.00 H +HETATM 5197 H2 HOH B 123 49.057 -3.588 -21.662 1.00 0.00 H +HETATM 5198 O HOH B 124 49.111 -0.706 -19.621 1.00 0.00 O +HETATM 5199 H1 HOH B 124 49.230 -1.515 -20.119 1.00 0.00 H +HETATM 5200 H2 HOH B 124 49.824 -0.709 -18.983 1.00 0.00 H +HETATM 5201 O HOH B 125 41.146 0.678 -42.511 1.00 0.00 O +HETATM 5202 H1 HOH B 125 40.241 0.717 -42.821 1.00 0.00 H +HETATM 5203 H2 HOH B 125 41.497 1.551 -42.685 1.00 0.00 H +HETATM 5204 O HOH B 126 39.548 3.547 -15.241 1.00 0.00 O +HETATM 5205 H1 HOH B 126 39.403 2.611 -15.381 1.00 0.00 H +HETATM 5206 H2 HOH B 126 40.235 3.587 -14.576 1.00 0.00 H +HETATM 5207 O HOH B 127 50.326 5.598 -23.502 1.00 0.00 O +HETATM 5208 H1 HOH B 127 50.456 5.608 -24.451 1.00 0.00 H +HETATM 5209 H2 HOH B 127 50.265 4.670 -23.278 1.00 0.00 H +HETATM 5210 O HOH B 128 47.286 9.302 -18.022 1.00 0.00 O +HETATM 5211 H1 HOH B 128 47.148 10.090 -17.496 1.00 0.00 H +HETATM 5212 H2 HOH B 128 48.222 9.119 -17.939 1.00 0.00 H +HETATM 5213 O HOH B 129 41.255 5.346 -21.078 1.00 0.00 O +HETATM 5214 H1 HOH B 129 41.763 5.741 -21.787 1.00 0.00 H +HETATM 5215 H2 HOH B 129 40.895 4.545 -21.458 1.00 0.00 H +HETATM 5216 O HOH B 130 44.088 -17.632 -18.216 1.00 0.00 O +HETATM 5217 H1 HOH B 130 43.720 -18.374 -17.737 1.00 0.00 H +HETATM 5218 H2 HOH B 130 44.097 -16.917 -17.580 1.00 0.00 H +HETATM 5219 O HOH B 131 39.198 0.787 -15.214 1.00 0.00 O +HETATM 5220 H1 HOH B 131 38.324 0.674 -15.587 1.00 0.00 H +HETATM 5221 H2 HOH B 131 39.792 0.475 -15.895 1.00 0.00 H +HETATM 5222 O HOH B 132 47.326 -0.107 -13.372 1.00 0.00 O +HETATM 5223 H1 HOH B 132 46.438 -0.287 -13.681 1.00 0.00 H +HETATM 5224 H2 HOH B 132 47.637 -0.945 -13.032 1.00 0.00 H +HETATM 5225 O HOH B 133 46.265 0.889 -27.397 1.00 0.00 O +HETATM 5226 H1 HOH B 133 46.679 0.140 -26.969 1.00 0.00 H +HETATM 5227 H2 HOH B 133 46.517 0.810 -28.317 1.00 0.00 H +HETATM 5228 O HOH B 134 43.429 -2.579 -16.179 1.00 0.00 O +HETATM 5229 H1 HOH B 134 43.579 -2.093 -15.368 1.00 0.00 H +HETATM 5230 H2 HOH B 134 44.299 -2.873 -16.448 1.00 0.00 H +HETATM 5231 O HOH B 135 50.322 7.415 -13.691 1.00 0.00 O +HETATM 5232 H1 HOH B 135 49.424 7.175 -13.464 1.00 0.00 H +HETATM 5233 H2 HOH B 135 50.231 8.007 -14.438 1.00 0.00 H +HETATM 5234 O HOH B 136 50.230 8.618 -19.635 1.00 0.00 O +HETATM 5235 H1 HOH B 136 50.777 8.177 -18.984 1.00 0.00 H +HETATM 5236 H2 HOH B 136 50.277 9.544 -19.400 1.00 0.00 H +HETATM 5237 O HOH B 137 43.640 5.427 -14.036 1.00 0.00 O +HETATM 5238 H1 HOH B 137 42.975 5.812 -13.465 1.00 0.00 H +HETATM 5239 H2 HOH B 137 43.197 5.310 -14.876 1.00 0.00 H +HETATM 5240 O HOH B 138 52.011 4.842 -26.622 1.00 0.00 O +HETATM 5241 H1 HOH B 138 51.609 4.793 -27.489 1.00 0.00 H +HETATM 5242 H2 HOH B 138 52.322 5.744 -26.552 1.00 0.00 H +HETATM 5243 O HOH B 139 44.361 5.100 -40.361 1.00 0.00 O +HETATM 5244 H1 HOH B 139 45.081 5.170 -40.987 1.00 0.00 H +HETATM 5245 H2 HOH B 139 43.921 5.949 -40.406 1.00 0.00 H +HETATM 5246 O HOH B 140 41.114 -3.158 -17.686 1.00 0.00 O +HETATM 5247 H1 HOH B 140 41.005 -4.065 -17.398 1.00 0.00 H +HETATM 5248 H2 HOH B 140 41.972 -2.901 -17.348 1.00 0.00 H +HETATM 5249 O HOH B 141 45.547 -16.632 -21.321 1.00 0.00 O +HETATM 5250 H1 HOH B 141 44.743 -16.725 -20.810 1.00 0.00 H +HETATM 5251 H2 HOH B 141 46.137 -17.296 -20.965 1.00 0.00 H +HETATM 5252 O HOH B 142 46.966 8.766 -15.247 1.00 0.00 O +HETATM 5253 H1 HOH B 142 46.016 8.760 -15.365 1.00 0.00 H +HETATM 5254 H2 HOH B 142 47.319 8.611 -16.123 1.00 0.00 H +HETATM 5255 O HOH B 143 44.112 -7.529 -30.370 1.00 0.00 O +HETATM 5256 H1 HOH B 143 44.386 -6.975 -31.100 1.00 0.00 H +HETATM 5257 H2 HOH B 143 44.877 -8.073 -30.181 1.00 0.00 H +HETATM 5258 O HOH B 144 40.497 1.820 -38.652 1.00 0.00 O +HETATM 5259 H1 HOH B 144 41.112 2.151 -39.307 1.00 0.00 H +HETATM 5260 H2 HOH B 144 41.016 1.749 -37.850 1.00 0.00 H +HETATM 5261 O HOH B 145 36.812 3.682 -40.863 1.00 0.00 O +HETATM 5262 H1 HOH B 145 37.332 3.186 -41.495 1.00 0.00 H +HETATM 5263 H2 HOH B 145 37.250 3.536 -40.025 1.00 0.00 H +HETATM 5264 O HOH B 146 36.904 0.735 -20.819 1.00 0.00 O +HETATM 5265 H1 HOH B 146 37.154 0.067 -21.457 1.00 0.00 H +HETATM 5266 H2 HOH B 146 37.590 1.399 -20.885 1.00 0.00 H +HETATM 5267 O HOH B 147 43.041 6.016 -23.088 1.00 0.00 O +HETATM 5268 H1 HOH B 147 43.053 6.463 -23.934 1.00 0.00 H +HETATM 5269 H2 HOH B 147 43.870 6.261 -22.676 1.00 0.00 H +HETATM 5270 O HOH B 148 46.473 -17.995 -15.016 1.00 0.00 O +HETATM 5271 H1 HOH B 148 45.593 -18.194 -15.336 1.00 0.00 H +HETATM 5272 H2 HOH B 148 46.349 -17.776 -14.093 1.00 0.00 H +HETATM 5273 O HOH B 149 47.789 0.908 -15.973 1.00 0.00 O +HETATM 5274 H1 HOH B 149 46.982 1.403 -16.117 1.00 0.00 H +HETATM 5275 H2 HOH B 149 48.067 1.154 -15.091 1.00 0.00 H +HETATM 5276 O HOH B 150 37.538 5.857 -16.707 1.00 0.00 O +HETATM 5277 H1 HOH B 150 36.658 6.195 -16.869 1.00 0.00 H +HETATM 5278 H2 HOH B 150 37.438 5.281 -15.949 1.00 0.00 H +HETATM 5279 O HOH B 151 47.735 8.151 -20.993 1.00 0.00 O +HETATM 5280 H1 HOH B 151 48.491 8.162 -20.406 1.00 0.00 H +HETATM 5281 H2 HOH B 151 47.542 9.075 -21.153 1.00 0.00 H +HETATM 5282 O HOH B 152 42.533 9.473 -18.743 1.00 0.00 O +HETATM 5283 H1 HOH B 152 43.033 8.939 -18.126 1.00 0.00 H +HETATM 5284 H2 HOH B 152 43.165 9.714 -19.420 1.00 0.00 H +HETATM 5285 O HOH B 153 51.507 -18.082 -21.446 1.00 0.00 O +HETATM 5286 H1 HOH B 153 51.143 -18.230 -20.573 1.00 0.00 H +HETATM 5287 H2 HOH B 153 52.411 -18.390 -21.384 1.00 0.00 H +HETATM 5288 O HOH B 154 44.523 1.485 -23.288 1.00 0.00 O +HETATM 5289 H1 HOH B 154 43.859 1.405 -23.973 1.00 0.00 H +HETATM 5290 H2 HOH B 154 44.614 0.599 -22.937 1.00 0.00 H +HETATM 5291 O HOH B 155 50.163 -16.829 -14.408 1.00 0.00 O +HETATM 5292 H1 HOH B 155 49.800 -17.698 -14.584 1.00 0.00 H +HETATM 5293 H2 HOH B 155 50.682 -16.625 -15.186 1.00 0.00 H +HETATM 5294 O HOH B 156 52.730 -4.461 -17.238 1.00 0.00 O +HETATM 5295 H1 HOH B 156 53.403 -3.781 -17.280 1.00 0.00 H +HETATM 5296 H2 HOH B 156 51.922 -3.987 -17.043 1.00 0.00 H +HETATM 5297 O HOH B 157 48.693 -18.632 -23.145 1.00 0.00 O +HETATM 5298 H1 HOH B 157 49.593 -18.582 -22.822 1.00 0.00 H +HETATM 5299 H2 HOH B 157 48.568 -19.555 -23.365 1.00 0.00 H +HETATM 5300 O HOH B 158 43.881 -18.919 -15.002 1.00 0.00 O +HETATM 5301 H1 HOH B 158 43.224 -18.778 -14.320 1.00 0.00 H +HETATM 5302 H2 HOH B 158 43.817 -19.853 -15.206 1.00 0.00 H +HETATM 5303 O HOH B 159 45.764 1.828 -19.979 1.00 0.00 O +HETATM 5304 H1 HOH B 159 45.924 2.313 -20.789 1.00 0.00 H +HETATM 5305 H2 HOH B 159 46.624 1.763 -19.564 1.00 0.00 H +HETATM 5306 O HOH B 160 50.760 -2.925 -16.749 1.00 0.00 O +HETATM 5307 H1 HOH B 160 50.869 -2.494 -15.901 1.00 0.00 H +HETATM 5308 H2 HOH B 160 50.173 -3.659 -16.571 1.00 0.00 H +HETATM 5309 O HOH B 161 42.907 6.225 -16.850 1.00 0.00 O +HETATM 5310 H1 HOH B 161 41.982 6.099 -17.063 1.00 0.00 H +HETATM 5311 H2 HOH B 161 43.348 6.240 -17.699 1.00 0.00 H +HETATM 5312 O HOH B 162 50.081 0.724 -39.367 1.00 0.00 O +HETATM 5313 H1 HOH B 162 49.996 0.581 -40.310 1.00 0.00 H +HETATM 5314 H2 HOH B 162 50.651 0.016 -39.068 1.00 0.00 H +HETATM 5315 O HOH B 163 42.768 7.361 -25.461 1.00 0.00 O +HETATM 5316 H1 HOH B 163 42.457 7.090 -26.325 1.00 0.00 H +HETATM 5317 H2 HOH B 163 42.169 8.060 -25.199 1.00 0.00 H +HETATM 5318 O HOH B 164 51.426 8.537 -39.892 1.00 0.00 O +HETATM 5319 H1 HOH B 164 51.290 7.611 -40.092 1.00 0.00 H +HETATM 5320 H2 HOH B 164 50.758 8.994 -40.403 1.00 0.00 H +HETATM 5321 O HOH B 165 44.714 -19.010 -41.970 1.00 0.00 O +HETATM 5322 H1 HOH B 165 44.030 -19.680 -41.994 1.00 0.00 H +HETATM 5323 H2 HOH B 165 44.301 -18.232 -42.343 1.00 0.00 H +HETATM 5324 O HOH B 166 43.661 8.982 -32.608 1.00 0.00 O +HETATM 5325 H1 HOH B 166 44.240 8.660 -31.918 1.00 0.00 H +HETATM 5326 H2 HOH B 166 43.139 9.663 -32.184 1.00 0.00 H +HETATM 5327 O HOH B 167 48.461 -3.325 -29.280 1.00 0.00 O +HETATM 5328 H1 HOH B 167 48.093 -4.205 -29.208 1.00 0.00 H +HETATM 5329 H2 HOH B 167 47.822 -2.840 -29.803 1.00 0.00 H +HETATM 5330 O HOH B 168 44.051 8.401 -15.348 1.00 0.00 O +HETATM 5331 H1 HOH B 168 43.725 7.817 -16.033 1.00 0.00 H +HETATM 5332 H2 HOH B 168 43.649 8.074 -14.543 1.00 0.00 H +HETATM 5333 O HOH B 169 48.750 -4.951 -16.786 1.00 0.00 O +HETATM 5334 H1 HOH B 169 48.628 -5.900 -16.809 1.00 0.00 H +HETATM 5335 H2 HOH B 169 48.831 -4.698 -17.706 1.00 0.00 H +HETATM 5336 O HOH B 170 41.130 -20.010 -22.248 1.00 0.00 O +HETATM 5337 H1 HOH B 170 40.780 -19.383 -21.615 1.00 0.00 H +HETATM 5338 H2 HOH B 170 40.992 -20.865 -21.839 1.00 0.00 H +HETATM 5339 O HOH B 171 50.299 -12.390 -37.790 1.00 0.00 O +HETATM 5340 H1 HOH B 171 50.991 -12.511 -38.440 1.00 0.00 H +HETATM 5341 H2 HOH B 171 50.028 -13.279 -37.561 1.00 0.00 H +HETATM 5342 O HOH B 172 47.871 -13.840 -35.268 1.00 0.00 O +HETATM 5343 H1 HOH B 172 48.692 -14.267 -35.511 1.00 0.00 H +HETATM 5344 H2 HOH B 172 47.205 -14.284 -35.793 1.00 0.00 H +HETATM 5345 O HOH B 173 46.402 -13.975 -13.179 1.00 0.00 O +HETATM 5346 H1 HOH B 173 46.749 -13.297 -12.600 1.00 0.00 H +HETATM 5347 H2 HOH B 173 45.782 -13.514 -13.745 1.00 0.00 H +HETATM 5348 O HOH B 174 35.689 -13.458 -25.562 1.00 0.00 O +HETATM 5349 H1 HOH B 174 36.407 -12.854 -25.373 1.00 0.00 H +HETATM 5350 H2 HOH B 174 35.346 -13.165 -26.406 1.00 0.00 H +HETATM 5351 O HOH B 175 51.498 -13.169 -42.485 1.00 0.00 O +HETATM 5352 H1 HOH B 175 50.831 -13.334 -41.818 1.00 0.00 H +HETATM 5353 H2 HOH B 175 52.085 -12.529 -42.084 1.00 0.00 H +HETATM 5354 O HOH B 176 36.091 2.705 -29.887 1.00 0.00 O +HETATM 5355 H1 HOH B 176 35.841 1.797 -30.057 1.00 0.00 H +HETATM 5356 H2 HOH B 176 36.988 2.650 -29.558 1.00 0.00 H +HETATM 5357 O HOH B 177 50.426 -8.927 -22.650 1.00 0.00 O +HETATM 5358 H1 HOH B 177 49.749 -8.454 -23.134 1.00 0.00 H +HETATM 5359 H2 HOH B 177 51.006 -8.241 -22.317 1.00 0.00 H +HETATM 5360 O HOH B 178 52.336 -13.180 -39.259 1.00 0.00 O +HETATM 5361 H1 HOH B 178 52.825 -12.671 -39.906 1.00 0.00 H +HETATM 5362 H2 HOH B 178 52.413 -14.086 -39.559 1.00 0.00 H +HETATM 5363 O HOH B 179 41.244 -16.270 -25.183 1.00 0.00 O +HETATM 5364 H1 HOH B 179 41.758 -16.771 -24.551 1.00 0.00 H +HETATM 5365 H2 HOH B 179 40.738 -16.930 -25.658 1.00 0.00 H +HETATM 5366 O HOH B 180 46.136 -13.051 -22.231 1.00 0.00 O +HETATM 5367 H1 HOH B 180 46.976 -13.393 -22.539 1.00 0.00 H +HETATM 5368 H2 HOH B 180 46.257 -12.931 -21.289 1.00 0.00 H +HETATM 5369 O HOH B 181 41.059 -11.261 -29.799 1.00 0.00 O +HETATM 5370 H1 HOH B 181 40.173 -11.342 -29.447 1.00 0.00 H +HETATM 5371 H2 HOH B 181 41.035 -10.463 -30.328 1.00 0.00 H +HETATM 5372 O HOH B 182 36.871 5.196 -32.056 1.00 0.00 O +HETATM 5373 H1 HOH B 182 37.512 4.613 -32.463 1.00 0.00 H +HETATM 5374 H2 HOH B 182 36.069 4.676 -32.008 1.00 0.00 H +HETATM 5375 O HOH B 183 36.187 -16.749 -41.039 1.00 0.00 O +HETATM 5376 H1 HOH B 183 36.532 -16.244 -41.775 1.00 0.00 H +HETATM 5377 H2 HOH B 183 35.248 -16.816 -41.213 1.00 0.00 H +HETATM 5378 O HOH B 184 37.324 -5.623 -37.491 1.00 0.00 O +HETATM 5379 H1 HOH B 184 36.702 -5.673 -38.218 1.00 0.00 H +HETATM 5380 H2 HOH B 184 37.390 -6.522 -37.170 1.00 0.00 H +HETATM 5381 O HOH B 185 35.802 -8.353 -31.539 1.00 0.00 O +HETATM 5382 H1 HOH B 185 36.069 -8.581 -30.649 1.00 0.00 H +HETATM 5383 H2 HOH B 185 36.528 -7.833 -31.882 1.00 0.00 H +HETATM 5384 O HOH B 186 52.282 -10.617 -36.045 1.00 0.00 O +HETATM 5385 H1 HOH B 186 51.914 -11.084 -36.796 1.00 0.00 H +HETATM 5386 H2 HOH B 186 53.186 -10.925 -35.990 1.00 0.00 H +HETATM 5387 O HOH B 187 40.421 5.627 -37.897 1.00 0.00 O +HETATM 5388 H1 HOH B 187 39.981 6.451 -37.685 1.00 0.00 H +HETATM 5389 H2 HOH B 187 39.708 5.009 -38.057 1.00 0.00 H +HETATM 5390 O HOH B 188 35.659 -13.851 -35.856 1.00 0.00 O +HETATM 5391 H1 HOH B 188 35.081 -14.292 -36.480 1.00 0.00 H +HETATM 5392 H2 HOH B 188 36.337 -13.449 -36.400 1.00 0.00 H +HETATM 5393 O HOH B 189 41.039 -18.547 -29.044 1.00 0.00 O +HETATM 5394 H1 HOH B 189 41.981 -18.640 -29.191 1.00 0.00 H +HETATM 5395 H2 HOH B 189 40.748 -17.941 -29.725 1.00 0.00 H +HETATM 5396 O HOH B 190 47.669 -16.397 -42.836 1.00 0.00 O +HETATM 5397 H1 HOH B 190 47.077 -15.674 -43.043 1.00 0.00 H +HETATM 5398 H2 HOH B 190 48.344 -16.356 -43.514 1.00 0.00 H +HETATM 5399 O HOH B 191 44.178 -15.787 -23.717 1.00 0.00 O +HETATM 5400 H1 HOH B 191 44.785 -16.090 -23.041 1.00 0.00 H +HETATM 5401 H2 HOH B 191 43.443 -16.399 -23.670 1.00 0.00 H +HETATM 5402 O HOH B 192 52.674 -10.409 -13.050 1.00 0.00 O +HETATM 5403 H1 HOH B 192 52.561 -9.472 -12.895 1.00 0.00 H +HETATM 5404 H2 HOH B 192 52.988 -10.467 -13.953 1.00 0.00 H +HETATM 5405 O HOH B 193 39.813 -0.925 -27.583 1.00 0.00 O +HETATM 5406 H1 HOH B 193 38.903 -0.727 -27.804 1.00 0.00 H +HETATM 5407 H2 HOH B 193 39.865 -0.793 -26.637 1.00 0.00 H +HETATM 5408 O HOH B 194 38.324 -16.096 -21.274 1.00 0.00 O +HETATM 5409 H1 HOH B 194 37.934 -16.599 -21.989 1.00 0.00 H +HETATM 5410 H2 HOH B 194 38.628 -15.288 -21.689 1.00 0.00 H +HETATM 5411 O HOH B 195 47.768 -12.730 -30.923 1.00 0.00 O +HETATM 5412 H1 HOH B 195 48.708 -12.755 -31.102 1.00 0.00 H +HETATM 5413 H2 HOH B 195 47.595 -13.536 -30.437 1.00 0.00 H +HETATM 5414 O HOH B 196 38.265 -11.259 -34.511 1.00 0.00 O +HETATM 5415 H1 HOH B 196 38.688 -11.057 -33.676 1.00 0.00 H +HETATM 5416 H2 HOH B 196 37.399 -10.858 -34.444 1.00 0.00 H +HETATM 5417 O HOH B 197 37.595 -11.934 -24.718 1.00 0.00 O +HETATM 5418 H1 HOH B 197 38.446 -11.530 -24.550 1.00 0.00 H +HETATM 5419 H2 HOH B 197 37.037 -11.624 -24.005 1.00 0.00 H +HETATM 5420 O HOH B 198 41.694 -16.681 -39.810 1.00 0.00 O +HETATM 5421 H1 HOH B 198 41.341 -15.817 -39.596 1.00 0.00 H +HETATM 5422 H2 HOH B 198 41.004 -17.100 -40.325 1.00 0.00 H +HETATM 5423 O HOH B 199 41.515 -9.905 -37.781 1.00 0.00 O +HETATM 5424 H1 HOH B 199 41.264 -9.349 -37.043 1.00 0.00 H +HETATM 5425 H2 HOH B 199 41.501 -9.320 -38.538 1.00 0.00 H +HETATM 5426 O HOH B 200 51.580 -4.241 -42.470 1.00 0.00 O +HETATM 5427 H1 HOH B 200 50.698 -4.579 -42.317 1.00 0.00 H +HETATM 5428 H2 HOH B 200 52.019 -4.933 -42.965 1.00 0.00 H +HETATM 5429 O HOH B 201 52.808 4.300 -31.551 1.00 0.00 O +HETATM 5430 H1 HOH B 201 52.762 3.906 -32.422 1.00 0.00 H +HETATM 5431 H2 HOH B 201 53.505 4.953 -31.619 1.00 0.00 H +HETATM 5432 O HOH B 202 39.727 -2.952 -22.241 1.00 0.00 O +HETATM 5433 H1 HOH B 202 39.186 -2.556 -22.924 1.00 0.00 H +HETATM 5434 H2 HOH B 202 40.413 -2.305 -22.073 1.00 0.00 H +HETATM 5435 O HOH B 203 50.699 -17.076 -31.172 1.00 0.00 O +HETATM 5436 H1 HOH B 203 51.559 -17.484 -31.275 1.00 0.00 H +HETATM 5437 H2 HOH B 203 50.205 -17.690 -30.628 1.00 0.00 H +HETATM 5438 O HOH B 204 36.883 -13.375 -28.982 1.00 0.00 O +HETATM 5439 H1 HOH B 204 35.995 -13.448 -28.635 1.00 0.00 H +HETATM 5440 H2 HOH B 204 37.176 -12.505 -28.712 1.00 0.00 H +HETATM 5441 O HOH B 205 36.832 -1.854 -34.986 1.00 0.00 O +HETATM 5442 H1 HOH B 205 37.415 -1.726 -34.237 1.00 0.00 H +HETATM 5443 H2 HOH B 205 36.042 -2.244 -34.612 1.00 0.00 H +HETATM 5444 O HOH B 206 46.479 -2.143 -22.581 1.00 0.00 O +HETATM 5445 H1 HOH B 206 47.145 -2.309 -23.248 1.00 0.00 H +HETATM 5446 H2 HOH B 206 46.321 -2.998 -22.181 1.00 0.00 H +HETATM 5447 O HOH B 207 40.797 -5.667 -26.767 1.00 0.00 O +HETATM 5448 H1 HOH B 207 41.469 -5.749 -26.091 1.00 0.00 H +HETATM 5449 H2 HOH B 207 40.048 -5.278 -26.316 1.00 0.00 H +HETATM 5450 O HOH B 208 40.034 -9.316 -42.097 1.00 0.00 O +HETATM 5451 H1 HOH B 208 39.328 -8.743 -41.798 1.00 0.00 H +HETATM 5452 H2 HOH B 208 40.752 -9.152 -41.485 1.00 0.00 H +HETATM 5453 O HOH B 209 52.414 -1.765 -41.464 1.00 0.00 O +HETATM 5454 H1 HOH B 209 52.350 -2.656 -41.808 1.00 0.00 H +HETATM 5455 H2 HOH B 209 53.041 -1.330 -42.041 1.00 0.00 H +HETATM 5456 O HOH B 210 44.142 -1.261 -38.451 1.00 0.00 O +HETATM 5457 H1 HOH B 210 44.073 -2.191 -38.235 1.00 0.00 H +HETATM 5458 H2 HOH B 210 43.502 -1.129 -39.150 1.00 0.00 H +HETATM 5459 O HOH B 211 36.543 -7.988 -39.632 1.00 0.00 O +HETATM 5460 H1 HOH B 211 36.395 -7.326 -40.307 1.00 0.00 H +HETATM 5461 H2 HOH B 211 35.873 -8.652 -39.796 1.00 0.00 H +HETATM 5462 O HOH B 212 51.890 -14.523 -31.340 1.00 0.00 O +HETATM 5463 H1 HOH B 212 52.784 -14.833 -31.200 1.00 0.00 H +HETATM 5464 H2 HOH B 212 51.355 -15.316 -31.319 1.00 0.00 H +HETATM 5465 O HOH B 213 36.607 -8.402 -36.679 1.00 0.00 O +HETATM 5466 H1 HOH B 213 36.434 -8.617 -37.596 1.00 0.00 H +HETATM 5467 H2 HOH B 213 36.466 -9.224 -36.209 1.00 0.00 H +HETATM 5468 O HOH B 214 43.551 -19.257 -36.084 1.00 0.00 O +HETATM 5469 H1 HOH B 214 44.014 -18.782 -35.394 1.00 0.00 H +HETATM 5470 H2 HOH B 214 43.240 -18.574 -36.678 1.00 0.00 H +HETATM 5471 O HOH B 215 49.334 -19.378 -14.351 1.00 0.00 O +HETATM 5472 H1 HOH B 215 48.437 -19.511 -14.046 1.00 0.00 H +HETATM 5473 H2 HOH B 215 49.873 -19.494 -13.568 1.00 0.00 H +HETATM 5474 O HOH B 216 38.231 -3.801 -15.540 1.00 0.00 O +HETATM 5475 H1 HOH B 216 37.997 -4.144 -16.402 1.00 0.00 H +HETATM 5476 H2 HOH B 216 39.163 -4.001 -15.447 1.00 0.00 H +HETATM 5477 O HOH B 217 36.604 -6.263 -16.349 1.00 0.00 O +HETATM 5478 H1 HOH B 217 36.906 -6.176 -15.445 1.00 0.00 H +HETATM 5479 H2 HOH B 217 37.372 -6.571 -16.830 1.00 0.00 H +HETATM 5480 O HOH B 218 36.311 -15.705 -16.565 1.00 0.00 O +HETATM 5481 H1 HOH B 218 36.450 -15.851 -17.500 1.00 0.00 H +HETATM 5482 H2 HOH B 218 36.505 -14.777 -16.435 1.00 0.00 H +HETATM 5483 O HOH B 219 38.545 -9.930 -20.225 1.00 0.00 O +HETATM 5484 H1 HOH B 219 37.954 -9.362 -20.720 1.00 0.00 H +HETATM 5485 H2 HOH B 219 39.128 -9.326 -19.765 1.00 0.00 H +HETATM 5486 O HOH B 220 38.277 -13.114 -19.815 1.00 0.00 O +HETATM 5487 H1 HOH B 220 38.544 -12.302 -20.247 1.00 0.00 H +HETATM 5488 H2 HOH B 220 37.732 -13.562 -20.463 1.00 0.00 H +HETATM 5489 O HOH B 221 38.863 -1.488 -18.354 1.00 0.00 O +HETATM 5490 H1 HOH B 221 38.238 -2.212 -18.330 1.00 0.00 H +HETATM 5491 H2 HOH B 221 39.711 -1.895 -18.177 1.00 0.00 H +HETATM 5492 O HOH B 222 40.811 -4.941 -14.414 1.00 0.00 O +HETATM 5493 H1 HOH B 222 40.878 -5.540 -15.157 1.00 0.00 H +HETATM 5494 H2 HOH B 222 41.719 -4.769 -14.163 1.00 0.00 H +HETATM 5495 O HOH B 223 37.342 -15.438 -38.918 1.00 0.00 O +HETATM 5496 H1 HOH B 223 37.021 -15.855 -39.718 1.00 0.00 H +HETATM 5497 H2 HOH B 223 36.714 -15.697 -38.244 1.00 0.00 H +HETATM 5498 O HOH B 224 41.790 1.345 -17.766 1.00 0.00 O +HETATM 5499 H1 HOH B 224 42.251 2.123 -18.079 1.00 0.00 H +HETATM 5500 H2 HOH B 224 42.429 0.637 -17.852 1.00 0.00 H +HETATM 5501 O HOH B 225 38.145 -16.395 -14.151 1.00 0.00 O +HETATM 5502 H1 HOH B 225 37.968 -15.456 -14.108 1.00 0.00 H +HETATM 5503 H2 HOH B 225 37.633 -16.703 -14.899 1.00 0.00 H +HETATM 5504 O HOH B 226 45.518 -8.380 -25.966 1.00 0.00 O +HETATM 5505 H1 HOH B 226 45.829 -8.962 -25.273 1.00 0.00 H +HETATM 5506 H2 HOH B 226 45.751 -8.830 -26.779 1.00 0.00 H +HETATM 5507 O HOH B 227 37.882 -4.224 -18.433 1.00 0.00 O +HETATM 5508 H1 HOH B 227 37.121 -4.717 -18.738 1.00 0.00 H +HETATM 5509 H2 HOH B 227 38.635 -4.734 -18.732 1.00 0.00 H +HETATM 5510 O HOH B 228 35.749 -13.012 -18.109 1.00 0.00 O +HETATM 5511 H1 HOH B 228 36.629 -12.878 -18.463 1.00 0.00 H +HETATM 5512 H2 HOH B 228 35.306 -12.174 -18.244 1.00 0.00 H +HETATM 5513 O HOH B 229 40.906 -8.630 -35.597 1.00 0.00 O +HETATM 5514 H1 HOH B 229 40.473 -9.263 -35.023 1.00 0.00 H +HETATM 5515 H2 HOH B 229 41.203 -7.937 -35.008 1.00 0.00 H +HETATM 5516 O HOH B 230 41.680 -14.147 -30.155 1.00 0.00 O +HETATM 5517 H1 HOH B 230 42.390 -14.260 -30.787 1.00 0.00 H +HETATM 5518 H2 HOH B 230 41.608 -13.200 -30.041 1.00 0.00 H +HETATM 5519 O HOH B 231 36.137 -10.420 -29.247 1.00 0.00 O +HETATM 5520 H1 HOH B 231 35.455 -10.405 -28.575 1.00 0.00 H +HETATM 5521 H2 HOH B 231 35.853 -11.097 -29.862 1.00 0.00 H +HETATM 5522 O HOH B 232 38.765 -4.277 -25.703 1.00 0.00 O +HETATM 5523 H1 HOH B 232 38.916 -3.450 -25.246 1.00 0.00 H +HETATM 5524 H2 HOH B 232 37.952 -4.138 -26.189 1.00 0.00 H +HETATM 5525 O HOH B 233 35.502 -10.958 -15.695 1.00 0.00 O +HETATM 5526 H1 HOH B 233 36.068 -10.689 -16.419 1.00 0.00 H +HETATM 5527 H2 HOH B 233 36.081 -11.437 -15.102 1.00 0.00 H +HETATM 5528 O HOH B 234 49.370 -13.733 -27.506 1.00 0.00 O +HETATM 5529 H1 HOH B 234 49.873 -13.338 -28.218 1.00 0.00 H +HETATM 5530 H2 HOH B 234 49.056 -12.988 -26.993 1.00 0.00 H +HETATM 5531 O HOH B 235 39.542 -5.870 -23.049 1.00 0.00 O +HETATM 5532 H1 HOH B 235 38.952 -5.140 -22.864 1.00 0.00 H +HETATM 5533 H2 HOH B 235 39.498 -5.979 -23.999 1.00 0.00 H +HETATM 5534 O HOH B 236 52.844 -17.944 -28.882 1.00 0.00 O +HETATM 5535 H1 HOH B 236 53.085 -18.502 -28.142 1.00 0.00 H +HETATM 5536 H2 HOH B 236 52.624 -17.101 -28.485 1.00 0.00 H +HETATM 5537 O HOH B 237 41.089 -5.869 -17.008 1.00 0.00 O +HETATM 5538 H1 HOH B 237 40.479 -6.504 -17.385 1.00 0.00 H +HETATM 5539 H2 HOH B 237 41.896 -6.364 -16.871 1.00 0.00 H +HETATM 5540 O HOH B 238 41.804 -16.540 -19.284 1.00 0.00 O +HETATM 5541 H1 HOH B 238 42.660 -16.752 -18.911 1.00 0.00 H +HETATM 5542 H2 HOH B 238 41.255 -16.341 -18.526 1.00 0.00 H +HETATM 5543 O HOH B 239 36.279 -6.062 -19.620 1.00 0.00 O +HETATM 5544 H1 HOH B 239 35.340 -6.238 -19.564 1.00 0.00 H +HETATM 5545 H2 HOH B 239 36.609 -6.715 -20.237 1.00 0.00 H +HETATM 5546 O HOH B 240 37.682 -7.681 -21.473 1.00 0.00 O +HETATM 5547 H1 HOH B 240 38.406 -7.137 -21.782 1.00 0.00 H +HETATM 5548 H2 HOH B 240 36.947 -7.447 -22.039 1.00 0.00 H +HETATM 5549 O HOH B 241 40.267 -11.980 -42.784 1.00 0.00 O +HETATM 5550 H1 HOH B 241 40.178 -11.044 -42.605 1.00 0.00 H +HETATM 5551 H2 HOH B 241 41.208 -12.146 -42.729 1.00 0.00 H +HETATM 5552 O HOH B 242 39.207 -14.892 -28.422 1.00 0.00 O +HETATM 5553 H1 HOH B 242 39.915 -14.439 -28.881 1.00 0.00 H +HETATM 5554 H2 HOH B 242 38.475 -14.275 -28.441 1.00 0.00 H +HETATM 5555 O HOH B 243 49.996 -11.591 -22.654 1.00 0.00 O +HETATM 5556 H1 HOH B 243 50.055 -10.639 -22.577 1.00 0.00 H +HETATM 5557 H2 HOH B 243 50.026 -11.758 -23.596 1.00 0.00 H +HETATM 5558 O HOH B 244 38.062 9.262 -21.823 1.00 0.00 O +HETATM 5559 H1 HOH B 244 37.395 8.577 -21.841 1.00 0.00 H +HETATM 5560 H2 HOH B 244 37.772 9.897 -22.478 1.00 0.00 H +HETATM 5561 O HOH B 245 37.338 -15.627 -25.783 1.00 0.00 O +HETATM 5562 H1 HOH B 245 36.896 -16.073 -26.506 1.00 0.00 H +HETATM 5563 H2 HOH B 245 36.709 -14.969 -25.487 1.00 0.00 H +HETATM 5564 O HOH B 246 39.414 -17.047 -37.604 1.00 0.00 O +HETATM 5565 H1 HOH B 246 40.368 -16.970 -37.571 1.00 0.00 H +HETATM 5566 H2 HOH B 246 39.131 -16.302 -38.134 1.00 0.00 H +HETATM 5567 O HOH B 247 51.865 -17.593 -36.109 1.00 0.00 O +HETATM 5568 H1 HOH B 247 52.126 -18.469 -36.392 1.00 0.00 H +HETATM 5569 H2 HOH B 247 52.685 -17.166 -35.863 1.00 0.00 H +HETATM 5570 O HOH B 248 52.237 -2.095 -29.790 1.00 0.00 O +HETATM 5571 H1 HOH B 248 52.357 -2.685 -30.534 1.00 0.00 H +HETATM 5572 H2 HOH B 248 53.075 -1.642 -29.706 1.00 0.00 H +HETATM 5573 O HOH B 249 36.661 5.418 -29.174 1.00 0.00 O +HETATM 5574 H1 HOH B 249 35.837 5.054 -28.852 1.00 0.00 H +HETATM 5575 H2 HOH B 249 36.859 4.906 -29.958 1.00 0.00 H +HETATM 5576 O HOH B 250 37.562 9.502 -24.503 1.00 0.00 O +HETATM 5577 H1 HOH B 250 37.875 8.598 -24.490 1.00 0.00 H +HETATM 5578 H2 HOH B 250 37.139 9.597 -25.357 1.00 0.00 H +HETATM 5579 O HOH B 251 36.784 -1.725 -23.105 1.00 0.00 O +HETATM 5580 H1 HOH B 251 35.899 -1.405 -23.279 1.00 0.00 H +HETATM 5581 H2 HOH B 251 36.663 -2.640 -22.850 1.00 0.00 H +HETATM 5582 O HOH B 252 37.708 8.148 -39.637 1.00 0.00 O +HETATM 5583 H1 HOH B 252 37.276 8.589 -40.368 1.00 0.00 H +HETATM 5584 H2 HOH B 252 38.095 8.858 -39.124 1.00 0.00 H +HETATM 5585 O HOH B 253 38.364 3.056 -21.441 1.00 0.00 O +HETATM 5586 H1 HOH B 253 38.517 3.425 -22.310 1.00 0.00 H +HETATM 5587 H2 HOH B 253 38.175 3.814 -20.888 1.00 0.00 H +HETATM 5588 O HOH B 254 38.681 6.582 -27.573 1.00 0.00 O +HETATM 5589 H1 HOH B 254 38.040 6.108 -28.102 1.00 0.00 H +HETATM 5590 H2 HOH B 254 38.744 7.443 -27.986 1.00 0.00 H +HETATM 5591 O HOH B 255 36.836 4.193 -14.169 1.00 0.00 O +HETATM 5592 H1 HOH B 255 36.380 3.403 -13.880 1.00 0.00 H +HETATM 5593 H2 HOH B 255 37.747 3.919 -14.277 1.00 0.00 H +HETATM 5594 O HOH B 256 52.653 2.524 -25.476 1.00 0.00 O +HETATM 5595 H1 HOH B 256 52.509 1.829 -26.119 1.00 0.00 H +HETATM 5596 H2 HOH B 256 52.404 3.328 -25.931 1.00 0.00 H +HETATM 5597 O HOH B 257 47.423 -16.005 -27.679 1.00 0.00 O +HETATM 5598 H1 HOH B 257 46.686 -15.799 -27.103 1.00 0.00 H +HETATM 5599 H2 HOH B 257 48.125 -15.424 -27.387 1.00 0.00 H +HETATM 5600 O HOH B 258 36.511 -4.293 -22.149 1.00 0.00 O +HETATM 5601 H1 HOH B 258 36.648 -4.539 -21.234 1.00 0.00 H +HETATM 5602 H2 HOH B 258 35.671 -4.690 -22.381 1.00 0.00 H +HETATM 5603 O HOH B 259 42.762 3.444 -25.628 1.00 0.00 O +HETATM 5604 H1 HOH B 259 42.588 4.256 -26.102 1.00 0.00 H +HETATM 5605 H2 HOH B 259 43.111 2.848 -26.291 1.00 0.00 H +HETATM 5606 O HOH B 260 40.441 0.419 -22.811 1.00 0.00 O +HETATM 5607 H1 HOH B 260 40.527 1.347 -22.593 1.00 0.00 H +HETATM 5608 H2 HOH B 260 40.515 -0.033 -21.971 1.00 0.00 H +HETATM 5609 O HOH B 261 51.089 3.276 -40.109 1.00 0.00 O +HETATM 5610 H1 HOH B 261 51.572 3.094 -40.915 1.00 0.00 H +HETATM 5611 H2 HOH B 261 50.994 2.421 -39.689 1.00 0.00 H +HETATM 5612 O HOH B 262 49.139 7.733 -27.782 1.00 0.00 O +HETATM 5613 H1 HOH B 262 50.075 7.664 -27.595 1.00 0.00 H +HETATM 5614 H2 HOH B 262 48.892 6.864 -28.098 1.00 0.00 H +HETATM 5615 O HOH B 263 52.682 6.675 -14.940 1.00 0.00 O +HETATM 5616 H1 HOH B 263 52.021 6.923 -14.294 1.00 0.00 H +HETATM 5617 H2 HOH B 263 52.180 6.308 -15.668 1.00 0.00 H +HETATM 5618 O HOH B 264 51.675 -15.622 -27.374 1.00 0.00 O +HETATM 5619 H1 HOH B 264 51.709 -15.676 -26.419 1.00 0.00 H +HETATM 5620 H2 HOH B 264 51.081 -14.892 -27.551 1.00 0.00 H +HETATM 5621 O HOH B 265 38.508 7.277 -30.878 1.00 0.00 O +HETATM 5622 H1 HOH B 265 37.652 6.852 -30.930 1.00 0.00 H +HETATM 5623 H2 HOH B 265 38.896 7.144 -31.742 1.00 0.00 H +HETATM 5624 O HOH B 266 35.799 5.686 -39.503 1.00 0.00 O +HETATM 5625 H1 HOH B 266 36.231 5.144 -40.164 1.00 0.00 H +HETATM 5626 H2 HOH B 266 36.472 6.307 -39.225 1.00 0.00 H +HETATM 5627 O HOH B 267 45.526 8.138 -25.577 1.00 0.00 O +HETATM 5628 H1 HOH B 267 46.176 7.437 -25.624 1.00 0.00 H +HETATM 5629 H2 HOH B 267 44.689 7.701 -25.735 1.00 0.00 H +HETATM 5630 O HOH B 268 47.898 -3.761 -14.369 1.00 0.00 O +HETATM 5631 H1 HOH B 268 48.579 -3.089 -14.339 1.00 0.00 H +HETATM 5632 H2 HOH B 268 48.082 -4.254 -15.169 1.00 0.00 H +HETATM 5633 O HOH B 269 36.549 9.773 -33.197 1.00 0.00 O +HETATM 5634 H1 HOH B 269 37.047 9.212 -33.793 1.00 0.00 H +HETATM 5635 H2 HOH B 269 35.706 9.897 -33.633 1.00 0.00 H +HETATM 5636 O HOH B 270 35.757 -19.907 -37.001 1.00 0.00 O +HETATM 5637 H1 HOH B 270 35.762 -19.979 -37.956 1.00 0.00 H +HETATM 5638 H2 HOH B 270 36.302 -20.635 -36.703 1.00 0.00 H +HETATM 5639 O HOH B 271 43.474 -15.532 -14.314 1.00 0.00 O +HETATM 5640 H1 HOH B 271 43.849 -15.447 -13.438 1.00 0.00 H +HETATM 5641 H2 HOH B 271 42.991 -16.358 -14.290 1.00 0.00 H +HETATM 5642 O HOH B 272 36.179 2.847 -34.759 1.00 0.00 O +HETATM 5643 H1 HOH B 272 35.814 3.252 -35.545 1.00 0.00 H +HETATM 5644 H2 HOH B 272 35.485 2.925 -34.104 1.00 0.00 H +HETATM 5645 O HOH B 273 50.242 4.124 -14.277 1.00 0.00 O +HETATM 5646 H1 HOH B 273 49.384 4.547 -14.256 1.00 0.00 H +HETATM 5647 H2 HOH B 273 50.717 4.578 -14.973 1.00 0.00 H +HETATM 5648 O HOH B 274 37.112 0.327 -17.024 1.00 0.00 O +HETATM 5649 H1 HOH B 274 37.619 -0.302 -17.538 1.00 0.00 H +HETATM 5650 H2 HOH B 274 36.506 0.718 -17.654 1.00 0.00 H +HETATM 5651 O HOH B 275 38.471 5.526 -19.996 1.00 0.00 O +HETATM 5652 H1 HOH B 275 39.397 5.311 -20.111 1.00 0.00 H +HETATM 5653 H2 HOH B 275 38.476 6.382 -19.567 1.00 0.00 H +HETATM 5654 O HOH B 276 39.424 -17.546 -41.609 1.00 0.00 O +HETATM 5655 H1 HOH B 276 38.787 -17.088 -42.158 1.00 0.00 H +HETATM 5656 H2 HOH B 276 38.897 -18.132 -41.067 1.00 0.00 H +HETATM 5657 O HOH B 277 52.464 -18.976 -16.055 1.00 0.00 O +HETATM 5658 H1 HOH B 277 53.104 -19.591 -15.695 1.00 0.00 H +HETATM 5659 H2 HOH B 277 52.751 -18.119 -15.740 1.00 0.00 H +HETATM 5660 O HOH B 278 52.668 8.226 -18.327 1.00 0.00 O +HETATM 5661 H1 HOH B 278 53.209 8.320 -17.543 1.00 0.00 H +HETATM 5662 H2 HOH B 278 52.803 7.320 -18.604 1.00 0.00 H +HETATM 5663 O HOH B 279 38.801 9.512 -19.280 1.00 0.00 O +HETATM 5664 H1 HOH B 279 38.523 9.314 -20.174 1.00 0.00 H +HETATM 5665 H2 HOH B 279 39.237 10.362 -19.346 1.00 0.00 H +HETATM 5666 O HOH B 280 38.332 0.975 -42.610 1.00 0.00 O +HETATM 5667 H1 HOH B 280 37.491 1.433 -42.601 1.00 0.00 H +HETATM 5668 H2 HOH B 280 38.518 0.835 -43.539 1.00 0.00 H +HETATM 5669 O HOH B 281 40.667 0.074 -19.827 1.00 0.00 O +HETATM 5670 H1 HOH B 281 41.061 0.620 -19.147 1.00 0.00 H +HETATM 5671 H2 HOH B 281 39.861 -0.258 -19.431 1.00 0.00 H +HETATM 5672 O HOH B 282 37.692 -17.744 -23.505 1.00 0.00 O +HETATM 5673 H1 HOH B 282 37.664 -17.085 -24.199 1.00 0.00 H +HETATM 5674 H2 HOH B 282 37.020 -18.380 -23.750 1.00 0.00 H +HETATM 5675 O HOH B 283 51.656 9.074 -24.555 1.00 0.00 O +HETATM 5676 H1 HOH B 283 50.719 8.987 -24.732 1.00 0.00 H +HETATM 5677 H2 HOH B 283 51.764 8.739 -23.665 1.00 0.00 H +HETATM 5678 O HOH B 284 36.497 -13.969 -42.240 1.00 0.00 O +HETATM 5679 H1 HOH B 284 36.826 -13.515 -43.016 1.00 0.00 H +HETATM 5680 H2 HOH B 284 37.241 -13.988 -41.639 1.00 0.00 H +HETATM 5681 O HOH B 285 40.191 5.676 -17.171 1.00 0.00 O +HETATM 5682 H1 HOH B 285 39.256 5.842 -17.054 1.00 0.00 H +HETATM 5683 H2 HOH B 285 40.329 4.805 -16.797 1.00 0.00 H +HETATM 5684 O HOH B 286 45.629 6.047 -21.176 1.00 0.00 O +HETATM 5685 H1 HOH B 286 46.456 5.576 -21.071 1.00 0.00 H +HETATM 5686 H2 HOH B 286 45.889 6.959 -21.312 1.00 0.00 H +HETATM 5687 O HOH B 287 48.742 9.061 -25.041 1.00 0.00 O +HETATM 5688 H1 HOH B 287 49.049 8.472 -25.730 1.00 0.00 H +HETATM 5689 H2 HOH B 287 47.973 9.489 -25.417 1.00 0.00 H +HETATM 5690 O HOH B 288 39.749 -6.511 0.616 1.00 0.00 O +HETATM 5691 H1 HOH B 288 39.649 -5.762 1.203 1.00 0.00 H +HETATM 5692 H2 HOH B 288 40.294 -7.128 1.104 1.00 0.00 H +HETATM 5693 O HOH B 289 42.592 7.088 -9.012 1.00 0.00 O +HETATM 5694 H1 HOH B 289 41.887 6.531 -8.682 1.00 0.00 H +HETATM 5695 H2 HOH B 289 42.617 7.827 -8.404 1.00 0.00 H +HETATM 5696 O HOH B 290 42.339 -1.476 8.325 1.00 0.00 O +HETATM 5697 H1 HOH B 290 42.012 -0.821 8.943 1.00 0.00 H +HETATM 5698 H2 HOH B 290 43.281 -1.313 8.280 1.00 0.00 H +HETATM 5699 O HOH B 291 47.513 -8.218 -1.064 1.00 0.00 O +HETATM 5700 H1 HOH B 291 46.918 -8.941 -0.865 1.00 0.00 H +HETATM 5701 H2 HOH B 291 48.385 -8.610 -1.036 1.00 0.00 H +HETATM 5702 O HOH B 292 41.507 -13.217 -4.444 1.00 0.00 O +HETATM 5703 H1 HOH B 292 41.042 -14.014 -4.697 1.00 0.00 H +HETATM 5704 H2 HOH B 292 41.531 -12.690 -5.243 1.00 0.00 H +HETATM 5705 O HOH B 293 50.733 -2.358 2.460 1.00 0.00 O +HETATM 5706 H1 HOH B 293 49.922 -2.540 1.985 1.00 0.00 H +HETATM 5707 H2 HOH B 293 51.418 -2.414 1.793 1.00 0.00 H +HETATM 5708 O HOH B 294 36.264 -6.113 -4.609 1.00 0.00 O +HETATM 5709 H1 HOH B 294 35.441 -5.793 -4.981 1.00 0.00 H +HETATM 5710 H2 HOH B 294 36.537 -6.814 -5.200 1.00 0.00 H +HETATM 5711 O HOH B 295 -20.251 -6.511 -29.384 1.00 0.00 O +HETATM 5712 O HOH B 295 44.692 -11.504 4.681 1.00 0.00 O +HETATM 5713 H1 HOH B 295 -20.351 -5.762 -28.797 1.00 0.00 H +HETATM 5714 H1 HOH B 295 44.086 -11.937 5.283 1.00 0.00 H +HETATM 5715 H2 HOH B 295 -19.706 -7.128 -28.896 1.00 0.00 H +HETATM 5716 H2 HOH B 295 45.022 -12.210 4.125 1.00 0.00 H +HETATM 5717 O HOH B 296 -4.970 -3.182 -39.683 1.00 0.00 O +HETATM 5718 O HOH B 296 46.854 -8.838 -7.441 1.00 0.00 O +HETATM 5719 H1 HOH B 296 -5.065 -4.060 -39.313 1.00 0.00 H +HETATM 5720 H1 HOH B 296 46.270 -8.388 -6.831 1.00 0.00 H +HETATM 5721 H2 HOH B 296 -5.735 -3.077 -40.248 1.00 0.00 H +HETATM 5722 H2 HOH B 296 47.307 -9.489 -6.905 1.00 0.00 H +HETATM 5723 O HOH B 297 -3.084 -14.923 -13.214 1.00 0.00 O +HETATM 5724 O HOH B 297 41.243 -6.500 -4.195 1.00 0.00 O +HETATM 5725 H1 HOH B 297 -3.831 -15.232 -12.701 1.00 0.00 H +HETATM 5726 H1 HOH B 297 41.393 -6.469 -3.250 1.00 0.00 H +HETATM 5727 H2 HOH B 297 -3.452 -14.260 -13.798 1.00 0.00 H +HETATM 5728 H2 HOH B 297 40.382 -6.100 -4.315 1.00 0.00 H +HETATM 5729 O HOH B 298 -17.408 7.088 -39.012 1.00 0.00 O +HETATM 5730 O HOH B 298 38.161 -13.023 15.702 1.00 0.00 O +HETATM 5731 H1 HOH B 298 -18.113 6.531 -38.682 1.00 0.00 H +HETATM 5732 H1 HOH B 298 38.902 -12.611 16.148 1.00 0.00 H +HETATM 5733 H2 HOH B 298 -17.383 7.827 -38.404 1.00 0.00 H +HETATM 5734 H2 HOH B 298 38.491 -13.226 14.827 1.00 0.00 H +HETATM 5735 O HOH B 299 -3.247 -19.037 -21.410 1.00 0.00 O +HETATM 5736 O HOH B 299 48.559 5.366 1.053 1.00 0.00 O +HETATM 5737 H1 HOH B 299 -3.407 -19.886 -21.822 1.00 0.00 H +HETATM 5738 H1 HOH B 299 49.492 5.174 0.964 1.00 0.00 H +HETATM 5739 H2 HOH B 299 -2.737 -18.548 -22.056 1.00 0.00 H +HETATM 5740 H2 HOH B 299 48.152 4.935 0.302 1.00 0.00 H +HETATM 5741 O HOH B 300 -17.661 -1.476 -21.675 1.00 0.00 O +HETATM 5742 O HOH B 300 46.313 -4.202 -6.480 1.00 0.00 O +HETATM 5743 H1 HOH B 300 -17.988 -0.821 -21.057 1.00 0.00 H +HETATM 5744 H1 HOH B 300 46.762 -3.361 -6.396 1.00 0.00 H +HETATM 5745 H2 HOH B 300 -16.719 -1.313 -21.720 1.00 0.00 H +HETATM 5746 H2 HOH B 300 45.505 -4.093 -5.978 1.00 0.00 H +HETATM 5747 O HOH B 301 -12.487 -8.218 -31.064 1.00 0.00 O +HETATM 5748 O HOH B 301 38.017 0.584 -9.299 1.00 0.00 O +HETATM 5749 H1 HOH B 301 -13.082 -8.941 -30.865 1.00 0.00 H +HETATM 5750 H1 HOH B 301 38.810 1.120 -9.298 1.00 0.00 H +HETATM 5751 H2 HOH B 301 -11.615 -8.610 -31.036 1.00 0.00 H +HETATM 5752 H2 HOH B 301 38.301 -0.266 -8.963 1.00 0.00 H +HETATM 5753 O HOH B 302 -18.493 -13.217 -34.444 1.00 0.00 O +HETATM 5754 O HOH B 302 45.283 3.817 17.041 1.00 0.00 O +HETATM 5755 H1 HOH B 302 -18.958 -14.014 -34.697 1.00 0.00 H +HETATM 5756 H1 HOH B 302 44.676 4.408 16.596 1.00 0.00 H +HETATM 5757 H2 HOH B 302 -18.469 -12.690 -35.243 1.00 0.00 H +HETATM 5758 H2 HOH B 302 46.151 4.161 16.830 1.00 0.00 H +HETATM 5759 O HOH B 303 -9.267 -2.358 -27.540 1.00 0.00 O +HETATM 5760 O HOH B 303 49.158 -5.508 -12.610 1.00 0.00 O +HETATM 5761 H1 HOH B 303 -10.078 -2.540 -28.015 1.00 0.00 H +HETATM 5762 H1 HOH B 303 48.529 -6.209 -12.439 1.00 0.00 H +HETATM 5763 H2 HOH B 303 -8.582 -2.414 -28.207 1.00 0.00 H +HETATM 5764 H2 HOH B 303 48.706 -4.923 -13.218 1.00 0.00 H +HETATM 5765 O HOH B 304 -23.736 -6.113 -34.609 1.00 0.00 O +HETATM 5766 O HOH B 304 40.060 8.600 13.089 1.00 0.00 O +HETATM 5767 H1 HOH B 304 -24.559 -5.793 -34.981 1.00 0.00 H +HETATM 5768 H1 HOH B 304 40.526 7.923 12.598 1.00 0.00 H +HETATM 5769 H2 HOH B 304 -23.463 -6.814 -35.200 1.00 0.00 H +HETATM 5770 H2 HOH B 304 39.412 8.941 12.472 1.00 0.00 H +HETATM 5771 O HOH B 305 -5.516 -1.573 -33.861 1.00 0.00 O +HETATM 5772 O HOH B 305 47.388 2.932 -4.602 1.00 0.00 O +HETATM 5773 H1 HOH B 305 -5.903 -2.014 -33.104 1.00 0.00 H +HETATM 5774 H1 HOH B 305 47.318 3.696 -5.173 1.00 0.00 H +HETATM 5775 H2 HOH B 305 -6.223 -1.030 -34.209 1.00 0.00 H +HETATM 5776 H2 HOH B 305 47.704 2.232 -5.174 1.00 0.00 H +HETATM 5777 O HOH B 306 -15.308 -11.504 -25.319 1.00 0.00 O +HETATM 5778 O HOH B 306 50.159 5.863 -11.254 1.00 0.00 O +HETATM 5779 H1 HOH B 306 -15.914 -11.937 -24.717 1.00 0.00 H +HETATM 5780 H1 HOH B 306 50.783 5.857 -11.980 1.00 0.00 H +HETATM 5781 H2 HOH B 306 -14.978 -12.210 -25.875 1.00 0.00 H +HETATM 5782 H2 HOH B 306 50.600 5.378 -10.556 1.00 0.00 H +HETATM 5783 O HOH B 307 -13.146 -8.838 -37.441 1.00 0.00 O +HETATM 5784 O HOH B 307 37.217 -12.318 -8.007 1.00 0.00 O +HETATM 5785 H1 HOH B 307 -13.730 -8.388 -36.831 1.00 0.00 H +HETATM 5786 H1 HOH B 307 37.541 -13.106 -8.442 1.00 0.00 H +HETATM 5787 H2 HOH B 307 -12.693 -9.489 -36.905 1.00 0.00 H +HETATM 5788 H2 HOH B 307 38.003 -11.892 -7.664 1.00 0.00 H +HETATM 5789 O HOH B 308 -6.905 -4.959 -25.237 1.00 0.00 O +HETATM 5790 O HOH B 308 40.006 -18.491 3.493 1.00 0.00 O +HETATM 5791 H1 HOH B 308 -6.424 -5.042 -24.413 1.00 0.00 H +HETATM 5792 H1 HOH B 308 39.075 -18.354 3.319 1.00 0.00 H +HETATM 5793 H2 HOH B 308 -6.240 -5.078 -25.915 1.00 0.00 H +HETATM 5794 H2 HOH B 308 40.396 -18.615 2.628 1.00 0.00 H +HETATM 5795 O HOH B 309 -2.292 -10.682 -36.809 1.00 0.00 O +HETATM 5796 O HOH B 309 52.606 -5.805 15.240 1.00 0.00 O +HETATM 5797 H1 HOH B 309 -2.381 -10.448 -37.733 1.00 0.00 H +HETATM 5798 H1 HOH B 309 53.448 -6.203 15.461 1.00 0.00 H +HETATM 5799 H2 HOH B 309 -1.633 -10.075 -36.471 1.00 0.00 H +HETATM 5800 H2 HOH B 309 52.769 -5.340 14.419 1.00 0.00 H +HETATM 5801 O HOH B 310 -18.757 -6.500 -34.195 1.00 0.00 O +HETATM 5802 O HOH B 310 46.647 -18.005 5.001 1.00 0.00 O +HETATM 5803 H1 HOH B 310 -18.607 -6.469 -33.250 1.00 0.00 H +HETATM 5804 H1 HOH B 310 46.385 -17.084 4.994 1.00 0.00 H +HETATM 5805 H2 HOH B 310 -19.618 -6.100 -34.315 1.00 0.00 H +HETATM 5806 H2 HOH B 310 47.320 -18.058 5.679 1.00 0.00 H +HETATM 5807 O HOH B 311 4.936 -1.226 -27.943 1.00 0.00 O +HETATM 5808 O HOH B 311 50.783 -19.506 -4.273 1.00 0.00 O +HETATM 5809 H1 HOH B 311 5.276 -0.653 -27.255 1.00 0.00 H +HETATM 5810 H1 HOH B 311 50.393 -18.758 -4.725 1.00 0.00 H +HETATM 5811 H2 HOH B 311 5.526 -1.088 -28.684 1.00 0.00 H +HETATM 5812 H2 HOH B 311 50.718 -20.226 -4.900 1.00 0.00 H +HETATM 5813 O HOH B 312 -21.839 -13.023 -14.298 1.00 0.00 O +HETATM 5814 O HOH B 312 51.047 -6.151 -0.050 1.00 0.00 O +HETATM 5815 H1 HOH B 312 -21.098 -12.611 -13.852 1.00 0.00 H +HETATM 5816 H1 HOH B 312 50.438 -6.205 0.687 1.00 0.00 H +HETATM 5817 H2 HOH B 312 -21.509 -13.226 -15.173 1.00 0.00 H +HETATM 5818 H2 HOH B 312 50.496 -5.930 -0.801 1.00 0.00 H +HETATM 5819 O HOH B 313 -11.441 5.366 -28.947 1.00 0.00 O +HETATM 5820 O HOH B 313 42.503 6.740 -3.387 1.00 0.00 O +HETATM 5821 H1 HOH B 313 -10.508 5.174 -29.036 1.00 0.00 H +HETATM 5822 H1 HOH B 313 42.720 7.623 -3.089 1.00 0.00 H +HETATM 5823 H2 HOH B 313 -11.848 4.935 -29.698 1.00 0.00 H +HETATM 5824 H2 HOH B 313 42.645 6.764 -4.333 1.00 0.00 H +HETATM 5825 O HOH B 314 3.665 -14.623 -37.596 1.00 0.00 O +HETATM 5826 O HOH B 314 47.905 -11.110 13.815 1.00 0.00 O +HETATM 5827 H1 HOH B 314 2.725 -14.503 -37.732 1.00 0.00 H +HETATM 5828 H1 HOH B 314 47.504 -10.359 13.379 1.00 0.00 H +HETATM 5829 H2 HOH B 314 3.844 -15.507 -37.915 1.00 0.00 H +HETATM 5830 H2 HOH B 314 48.614 -10.734 14.337 1.00 0.00 H +HETATM 5831 O HOH B 315 -6.009 1.173 -42.464 1.00 0.00 O +HETATM 5832 O HOH B 315 43.982 -13.802 -9.643 1.00 0.00 O +HETATM 5833 H1 HOH B 315 -6.663 1.863 -42.578 1.00 0.00 H +HETATM 5834 H1 HOH B 315 44.646 -13.280 -10.093 1.00 0.00 H +HETATM 5835 H2 HOH B 315 -6.093 0.631 -43.248 1.00 0.00 H +HETATM 5836 H2 HOH B 315 43.616 -13.209 -8.986 1.00 0.00 H +HETATM 5837 O HOH B 316 -13.687 -4.202 -36.480 1.00 0.00 O +HETATM 5838 O HOH B 316 43.422 -6.416 -6.053 1.00 0.00 O +HETATM 5839 H1 HOH B 316 -13.238 -3.361 -36.396 1.00 0.00 H +HETATM 5840 H1 HOH B 316 42.787 -6.677 -5.386 1.00 0.00 H +HETATM 5841 H2 HOH B 316 -14.495 -4.093 -35.978 1.00 0.00 H +HETATM 5842 H2 HOH B 316 43.993 -7.178 -6.152 1.00 0.00 H +HETATM 5843 O HOH B 317 -5.940 -15.329 -18.099 1.00 0.00 O +HETATM 5844 O HOH B 317 44.714 -17.379 -0.844 1.00 0.00 O +HETATM 5845 H1 HOH B 317 -6.257 -15.672 -17.264 1.00 0.00 H +HETATM 5846 H1 HOH B 317 44.894 -16.923 -1.666 1.00 0.00 H +HETATM 5847 H2 HOH B 317 -6.000 -16.070 -18.702 1.00 0.00 H +HETATM 5848 H2 HOH B 317 45.401 -17.080 -0.247 1.00 0.00 H +HETATM 5849 O HOH B 318 4.428 -10.247 -27.372 1.00 0.00 O +HETATM 5850 O HOH B 318 51.479 -6.193 -4.134 1.00 0.00 O +HETATM 5851 H1 HOH B 318 3.489 -10.186 -27.546 1.00 0.00 H +HETATM 5852 H1 HOH B 318 50.793 -5.620 -4.476 1.00 0.00 H +HETATM 5853 H2 HOH B 318 4.485 -10.590 -26.480 1.00 0.00 H +HETATM 5854 H2 HOH B 318 51.030 -7.015 -3.937 1.00 0.00 H +HETATM 5855 O HOH B 319 -21.983 0.584 -39.299 1.00 0.00 O +HETATM 5856 O HOH B 319 43.277 -2.885 -0.643 1.00 0.00 O +HETATM 5857 H1 HOH B 319 -21.190 1.120 -39.298 1.00 0.00 H +HETATM 5858 H1 HOH B 319 42.761 -2.292 -0.096 1.00 0.00 H +HETATM 5859 H2 HOH B 319 -21.699 -0.266 -38.963 1.00 0.00 H +HETATM 5860 H2 HOH B 319 43.242 -3.725 -0.185 1.00 0.00 H +HETATM 5861 O HOH B 320 -6.394 -5.730 -32.480 1.00 0.00 O +HETATM 5862 O HOH B 320 42.836 -11.983 16.707 1.00 0.00 O +HETATM 5863 H1 HOH B 320 -7.120 -5.822 -33.097 1.00 0.00 H +HETATM 5864 H1 HOH B 320 42.988 -11.444 17.483 1.00 0.00 H +HETATM 5865 H2 HOH B 320 -6.668 -6.230 -31.711 1.00 0.00 H +HETATM 5866 H2 HOH B 320 43.693 -12.045 16.286 1.00 0.00 H +HETATM 5867 O HOH B 321 -14.717 3.817 -12.959 1.00 0.00 O +HETATM 5868 O HOH B 321 46.038 5.698 13.650 1.00 0.00 O +HETATM 5869 H1 HOH B 321 -15.324 4.408 -13.404 1.00 0.00 H +HETATM 5870 H1 HOH B 321 46.030 6.097 12.780 1.00 0.00 H +HETATM 5871 H2 HOH B 321 -13.849 4.161 -13.170 1.00 0.00 H +HETATM 5872 H2 HOH B 321 45.244 6.027 14.072 1.00 0.00 H +HETATM 5873 O HOH B 322 -10.842 -5.508 -42.610 1.00 0.00 O +HETATM 5874 O HOH B 322 46.820 6.111 -11.587 1.00 0.00 O +HETATM 5875 H1 HOH B 322 -11.471 -6.209 -42.439 1.00 0.00 H +HETATM 5876 H1 HOH B 322 46.879 7.061 -11.485 1.00 0.00 H +HETATM 5877 H2 HOH B 322 -11.294 -4.923 -43.218 1.00 0.00 H +HETATM 5878 H2 HOH B 322 47.267 5.759 -10.818 1.00 0.00 H +HETATM 5879 O HOH B 323 -7.439 1.842 -29.778 1.00 0.00 O +HETATM 5880 O HOH B 323 40.315 -16.575 -0.798 1.00 0.00 O +HETATM 5881 H1 HOH B 323 -7.094 2.718 -29.947 1.00 0.00 H +HETATM 5882 H1 HOH B 323 39.462 -16.236 -1.072 1.00 0.00 H +HETATM 5883 H2 HOH B 323 -6.709 1.254 -29.972 1.00 0.00 H +HETATM 5884 H2 HOH B 323 40.859 -15.795 -0.691 1.00 0.00 H +HETATM 5885 O HOH B 324 -19.940 8.600 -16.911 1.00 0.00 O +HETATM 5886 O HOH B 324 48.775 -7.867 13.913 1.00 0.00 O +HETATM 5887 H1 HOH B 324 -19.474 7.923 -17.402 1.00 0.00 H +HETATM 5888 H1 HOH B 324 49.202 -8.139 13.100 1.00 0.00 H +HETATM 5889 H2 HOH B 324 -20.588 8.941 -17.528 1.00 0.00 H +HETATM 5890 H2 HOH B 324 49.490 -7.782 14.543 1.00 0.00 H +HETATM 5891 O HOH B 325 -12.612 2.932 -34.602 1.00 0.00 O +HETATM 5892 O HOH B 325 46.994 0.631 -0.165 1.00 0.00 O +HETATM 5893 H1 HOH B 325 -12.682 3.696 -35.173 1.00 0.00 H +HETATM 5894 H1 HOH B 325 46.973 1.400 -0.736 1.00 0.00 H +HETATM 5895 H2 HOH B 325 -12.296 2.232 -35.174 1.00 0.00 H +HETATM 5896 H2 HOH B 325 47.915 0.372 -0.146 1.00 0.00 H +HETATM 5897 O HOH B 326 -9.841 5.863 -41.254 1.00 0.00 O +HETATM 5898 O HOH B 326 51.199 -15.684 10.063 1.00 0.00 O +HETATM 5899 H1 HOH B 326 -9.217 5.857 -41.980 1.00 0.00 H +HETATM 5900 H1 HOH B 326 51.751 -15.043 9.615 1.00 0.00 H +HETATM 5901 H2 HOH B 326 -9.400 5.378 -40.556 1.00 0.00 H +HETATM 5902 H2 HOH B 326 50.895 -16.267 9.368 1.00 0.00 H +HETATM 5903 O HOH B 327 -22.783 -12.318 -38.007 1.00 0.00 O +HETATM 5904 O HOH B 327 50.161 -0.660 -5.338 1.00 0.00 O +HETATM 5905 H1 HOH B 327 -22.459 -13.106 -38.442 1.00 0.00 H +HETATM 5906 H1 HOH B 327 49.649 -1.225 -4.760 1.00 0.00 H +HETATM 5907 H2 HOH B 327 -21.997 -11.892 -37.664 1.00 0.00 H +HETATM 5908 H2 HOH B 327 49.535 -0.006 -5.650 1.00 0.00 H +HETATM 5909 O HOH B 328 -19.994 -18.491 -26.507 1.00 0.00 O +HETATM 5910 O HOH B 328 40.545 -6.106 -7.091 1.00 0.00 O +HETATM 5911 H1 HOH B 328 -20.925 -18.354 -26.681 1.00 0.00 H +HETATM 5912 H1 HOH B 328 40.871 -6.905 -6.676 1.00 0.00 H +HETATM 5913 H2 HOH B 328 -19.604 -18.615 -27.372 1.00 0.00 H +HETATM 5914 H2 HOH B 328 40.024 -5.678 -6.412 1.00 0.00 H +HETATM 5915 O HOH B 329 -7.394 -5.805 -14.760 1.00 0.00 O +HETATM 5916 O HOH B 329 47.570 -15.255 5.286 1.00 0.00 O +HETATM 5917 H1 HOH B 329 -6.552 -6.203 -14.539 1.00 0.00 H +HETATM 5918 H1 HOH B 329 48.439 -14.869 5.179 1.00 0.00 H +HETATM 5919 H2 HOH B 329 -7.231 -5.340 -15.581 1.00 0.00 H +HETATM 5920 H2 HOH B 329 47.394 -15.194 6.225 1.00 0.00 H +HETATM 5921 O HOH B 330 -13.353 -18.005 -24.999 1.00 0.00 O +HETATM 5922 O HOH B 330 38.628 3.535 -8.152 1.00 0.00 O +HETATM 5923 H1 HOH B 330 -13.615 -17.084 -25.006 1.00 0.00 H +HETATM 5924 H1 HOH B 330 38.188 2.945 -7.540 1.00 0.00 H +HETATM 5925 H2 HOH B 330 -12.680 -18.058 -24.321 1.00 0.00 H +HETATM 5926 H2 HOH B 330 39.419 3.064 -8.414 1.00 0.00 H +HETATM 5927 O HOH B 331 -9.217 -19.506 -34.273 1.00 0.00 O +HETATM 5928 O HOH B 331 45.019 -14.188 0.415 1.00 0.00 O +HETATM 5929 H1 HOH B 331 -9.607 -18.758 -34.725 1.00 0.00 H +HETATM 5930 H1 HOH B 331 44.096 -14.365 0.596 1.00 0.00 H +HETATM 5931 H2 HOH B 331 -9.282 -20.226 -34.900 1.00 0.00 H +HETATM 5932 H2 HOH B 331 45.173 -14.576 -0.446 1.00 0.00 H +HETATM 5933 O HOH B 332 -8.953 -6.151 -30.050 1.00 0.00 O +HETATM 5934 O HOH B 332 42.087 -1.139 1.066 1.00 0.00 O +HETATM 5935 H1 HOH B 332 -9.562 -6.205 -29.313 1.00 0.00 H +HETATM 5936 H1 HOH B 332 41.425 -1.230 1.751 1.00 0.00 H +HETATM 5937 H2 HOH B 332 -9.504 -5.930 -30.801 1.00 0.00 H +HETATM 5938 H2 HOH B 332 42.718 -0.515 1.424 1.00 0.00 H +HETATM 5939 O HOH B 333 -17.497 6.740 -33.387 1.00 0.00 O +HETATM 5940 O HOH B 333 48.355 -15.444 -0.110 1.00 0.00 O +HETATM 5941 H1 HOH B 333 -17.280 7.623 -33.089 1.00 0.00 H +HETATM 5942 H1 HOH B 333 49.184 -15.910 -0.222 1.00 0.00 H +HETATM 5943 H2 HOH B 333 -17.355 6.764 -34.333 1.00 0.00 H +HETATM 5944 H2 HOH B 333 47.998 -15.785 0.711 1.00 0.00 H +HETATM 5945 O HOH B 334 -12.095 -11.110 -16.185 1.00 0.00 O +HETATM 5946 O HOH B 334 46.547 -4.671 -1.244 1.00 0.00 O +HETATM 5947 H1 HOH B 334 -12.496 -10.359 -16.621 1.00 0.00 H +HETATM 5948 H1 HOH B 334 45.699 -5.078 -1.420 1.00 0.00 H +HETATM 5949 H2 HOH B 334 -11.386 -10.734 -15.663 1.00 0.00 H +HETATM 5950 H2 HOH B 334 46.357 -3.734 -1.189 1.00 0.00 H +HETATM 5951 O HOH B 335 4.163 -4.615 -35.502 1.00 0.00 O +HETATM 5952 O HOH B 335 46.906 -11.534 -3.795 1.00 0.00 O +HETATM 5953 H1 HOH B 335 4.077 -4.037 -36.260 1.00 0.00 H +HETATM 5954 H1 HOH B 335 46.969 -12.243 -3.154 1.00 0.00 H +HETATM 5955 H2 HOH B 335 3.816 -4.105 -34.770 1.00 0.00 H +HETATM 5956 H2 HOH B 335 46.301 -10.907 -3.401 1.00 0.00 H +HETATM 5957 O HOH B 336 -16.018 -13.802 -39.643 1.00 0.00 O +HETATM 5958 O HOH B 336 43.005 8.626 -11.465 1.00 0.00 O +HETATM 5959 H1 HOH B 336 -15.354 -13.280 -40.093 1.00 0.00 H +HETATM 5960 H1 HOH B 336 42.309 8.101 -11.860 1.00 0.00 H +HETATM 5961 H2 HOH B 336 -16.384 -13.209 -38.986 1.00 0.00 H +HETATM 5962 H2 HOH B 336 42.915 8.474 -10.524 1.00 0.00 H +HETATM 5963 O HOH B 337 0.013 -10.775 -25.780 1.00 0.00 O +HETATM 5964 O HOH B 337 51.318 -1.579 -8.596 1.00 0.00 O +HETATM 5965 H1 HOH B 337 0.349 -11.668 -25.850 1.00 0.00 H +HETATM 5966 H1 HOH B 337 51.495 -1.583 -9.536 1.00 0.00 H +HETATM 5967 H2 HOH B 337 -0.081 -10.627 -24.839 1.00 0.00 H +HETATM 5968 H2 HOH B 337 51.876 -2.273 -8.244 1.00 0.00 H +HETATM 5969 O HOH B 338 -16.578 -6.416 -36.053 1.00 0.00 O +HETATM 5970 O HOH B 338 41.635 -19.306 -8.682 1.00 0.00 O +HETATM 5971 H1 HOH B 338 -17.213 -6.677 -35.386 1.00 0.00 H +HETATM 5972 H1 HOH B 338 42.484 -19.715 -8.851 1.00 0.00 H +HETATM 5973 H2 HOH B 338 -16.007 -7.178 -36.152 1.00 0.00 H +HETATM 5974 H2 HOH B 338 41.789 -18.371 -8.814 1.00 0.00 H +HETATM 5975 O HOH B 339 -15.286 -17.379 -30.844 1.00 0.00 O +HETATM 5976 O HOH B 339 45.040 -11.465 -6.581 1.00 0.00 O +HETATM 5977 H1 HOH B 339 -15.106 -16.923 -31.666 1.00 0.00 H +HETATM 5978 H1 HOH B 339 45.529 -11.731 -5.802 1.00 0.00 H +HETATM 5979 H2 HOH B 339 -14.599 -17.080 -30.247 1.00 0.00 H +HETATM 5980 H2 HOH B 339 45.647 -10.904 -7.064 1.00 0.00 H +HETATM 5981 O HOH B 340 -8.521 -6.193 -34.134 1.00 0.00 O +HETATM 5982 O HOH B 340 46.596 -1.790 2.821 1.00 0.00 O +HETATM 5983 H1 HOH B 340 -9.207 -5.620 -34.476 1.00 0.00 H +HETATM 5984 H1 HOH B 340 47.231 -2.303 2.321 1.00 0.00 H +HETATM 5985 H2 HOH B 340 -8.970 -7.015 -33.937 1.00 0.00 H +HETATM 5986 H2 HOH B 340 45.767 -2.253 2.704 1.00 0.00 H +HETATM 5987 O HOH B 341 -16.723 -2.885 -30.643 1.00 0.00 O +HETATM 5988 O HOH B 341 44.701 -10.105 -3.166 1.00 0.00 O +HETATM 5989 H1 HOH B 341 -17.239 -2.292 -30.096 1.00 0.00 H +HETATM 5990 H1 HOH B 341 44.937 -9.865 -2.270 1.00 0.00 H +HETATM 5991 H2 HOH B 341 -16.758 -3.725 -30.185 1.00 0.00 H +HETATM 5992 H2 HOH B 341 43.768 -10.316 -3.120 1.00 0.00 H +HETATM 5993 O HOH B 342 -1.917 -16.581 -40.481 1.00 0.00 O +HETATM 5994 O HOH B 342 44.291 2.899 -7.418 1.00 0.00 O +HETATM 5995 H1 HOH B 342 -2.690 -16.611 -41.045 1.00 0.00 H +HETATM 5996 H1 HOH B 342 44.792 2.517 -6.697 1.00 0.00 H +HETATM 5997 H2 HOH B 342 -1.574 -15.694 -40.592 1.00 0.00 H +HETATM 5998 H2 HOH B 342 44.933 3.024 -8.117 1.00 0.00 H +HETATM 5999 O HOH B 343 -3.143 0.315 -28.198 1.00 0.00 O +HETATM 6000 O HOH B 343 47.819 -17.159 -6.496 1.00 0.00 O +HETATM 6001 H1 HOH B 343 -3.496 0.852 -27.488 1.00 0.00 H +HETATM 6002 H1 HOH B 343 48.211 -16.679 -5.766 1.00 0.00 H +HETATM 6003 H2 HOH B 343 -2.424 0.835 -28.558 1.00 0.00 H +HETATM 6004 H2 HOH B 343 48.454 -17.846 -6.701 1.00 0.00 H +HETATM 6005 O HOH B 344 -17.164 -11.983 -13.293 1.00 0.00 O +HETATM 6006 O HOH B 344 38.392 -9.865 2.794 1.00 0.00 O +HETATM 6007 H1 HOH B 344 -17.012 -11.444 -12.517 1.00 0.00 H +HETATM 6008 H1 HOH B 344 37.826 -9.393 2.183 1.00 0.00 H +HETATM 6009 H2 HOH B 344 -16.307 -12.045 -13.714 1.00 0.00 H +HETATM 6010 H2 HOH B 344 37.786 -10.318 3.381 1.00 0.00 H +HETATM 6011 O HOH B 345 -13.962 5.698 -16.350 1.00 0.00 O +HETATM 6012 O HOH B 345 39.421 -14.257 5.401 1.00 0.00 O +HETATM 6013 H1 HOH B 345 -13.970 6.097 -17.220 1.00 0.00 H +HETATM 6014 H1 HOH B 345 40.164 -14.792 5.123 1.00 0.00 H +HETATM 6015 H2 HOH B 345 -14.756 6.027 -15.928 1.00 0.00 H +HETATM 6016 H2 HOH B 345 38.670 -14.632 4.940 1.00 0.00 H +HETATM 6017 O HOH B 346 -13.180 6.111 -41.587 1.00 0.00 O +HETATM 6018 O HOH B 346 42.893 -14.699 -2.375 1.00 0.00 O +HETATM 6019 H1 HOH B 346 -13.121 7.061 -41.485 1.00 0.00 H +HETATM 6020 H1 HOH B 346 42.278 -14.121 -2.827 1.00 0.00 H +HETATM 6021 H2 HOH B 346 -12.733 5.759 -40.818 1.00 0.00 H +HETATM 6022 H2 HOH B 346 43.269 -15.240 -3.069 1.00 0.00 H +HETATM 6023 O HOH B 347 -19.685 -16.575 -30.798 1.00 0.00 O +HETATM 6024 O HOH B 347 40.118 -15.871 -4.534 1.00 0.00 O +HETATM 6025 H1 HOH B 347 -20.538 -16.236 -31.072 1.00 0.00 H +HETATM 6026 H1 HOH B 347 39.447 -16.509 -4.294 1.00 0.00 H +HETATM 6027 H2 HOH B 347 -19.141 -15.795 -30.691 1.00 0.00 H +HETATM 6028 H2 HOH B 347 40.380 -16.119 -5.420 1.00 0.00 H +HETATM 6029 O HOH B 348 -11.225 -7.867 -16.087 1.00 0.00 O +HETATM 6030 O HOH B 348 48.244 -17.444 -10.499 1.00 0.00 O +HETATM 6031 H1 HOH B 348 -10.798 -8.139 -16.900 1.00 0.00 H +HETATM 6032 H1 HOH B 348 47.876 -17.074 -11.301 1.00 0.00 H +HETATM 6033 H2 HOH B 348 -10.510 -7.782 -15.457 1.00 0.00 H +HETATM 6034 H2 HOH B 348 48.903 -16.807 -10.221 1.00 0.00 H +HETATM 6035 O HOH B 349 -13.006 0.631 -30.165 1.00 0.00 O +HETATM 6036 O HOH B 349 39.624 -10.154 6.091 1.00 0.00 O +HETATM 6037 H1 HOH B 349 -13.027 1.400 -30.736 1.00 0.00 H +HETATM 6038 H1 HOH B 349 40.334 -10.697 5.747 1.00 0.00 H +HETATM 6039 H2 HOH B 349 -12.085 0.372 -30.146 1.00 0.00 H +HETATM 6040 H2 HOH B 349 39.764 -9.295 5.692 1.00 0.00 H +HETATM 6041 O HOH B 350 -8.801 -15.684 -19.937 1.00 0.00 O +HETATM 6042 O HOH B 350 49.233 -10.493 -9.977 1.00 0.00 O +HETATM 6043 H1 HOH B 350 -8.249 -15.043 -20.385 1.00 0.00 H +HETATM 6044 H1 HOH B 350 49.710 -11.240 -9.617 1.00 0.00 H +HETATM 6045 H2 HOH B 350 -9.105 -16.267 -20.632 1.00 0.00 H +HETATM 6046 H2 HOH B 350 49.849 -9.762 -9.914 1.00 0.00 H +HETATM 6047 O HOH B 351 -9.839 -0.660 -35.338 1.00 0.00 O +HETATM 6048 O HOH B 351 46.309 -8.901 -12.670 1.00 0.00 O +HETATM 6049 H1 HOH B 351 -10.351 -1.225 -34.760 1.00 0.00 H +HETATM 6050 H1 HOH B 351 46.591 -8.221 -13.282 1.00 0.00 H +HETATM 6051 H2 HOH B 351 -10.465 -0.006 -35.650 1.00 0.00 H +HETATM 6052 H2 HOH B 351 46.222 -8.447 -11.831 1.00 0.00 H +HETATM 6053 O HOH B 352 -19.455 -6.106 -37.091 1.00 0.00 O +HETATM 6054 O HOH B 352 41.826 8.600 -5.753 1.00 0.00 O +HETATM 6055 H1 HOH B 352 -19.129 -6.905 -36.676 1.00 0.00 H +HETATM 6056 H1 HOH B 352 41.251 9.136 -5.208 1.00 0.00 H +HETATM 6057 H2 HOH B 352 -19.976 -5.678 -36.412 1.00 0.00 H +HETATM 6058 H2 HOH B 352 42.567 9.171 -5.956 1.00 0.00 H +HETATM 6059 O HOH B 353 -12.430 -15.255 -24.714 1.00 0.00 O +HETATM 6060 O HOH B 353 51.267 -13.574 -4.158 1.00 0.00 O +HETATM 6061 H1 HOH B 353 -11.561 -14.869 -24.821 1.00 0.00 H +HETATM 6062 H1 HOH B 353 51.248 -13.574 -3.201 1.00 0.00 H +HETATM 6063 H2 HOH B 353 -12.606 -15.194 -23.775 1.00 0.00 H +HETATM 6064 H2 HOH B 353 52.169 -13.340 -4.379 1.00 0.00 H +HETATM 6065 O HOH B 354 -21.372 3.535 -38.152 1.00 0.00 O +HETATM 6066 O HOH B 354 51.791 0.142 -3.304 1.00 0.00 O +HETATM 6067 H1 HOH B 354 -21.812 2.945 -37.540 1.00 0.00 H +HETATM 6068 H1 HOH B 354 51.525 -0.082 -4.195 1.00 0.00 H +HETATM 6069 H2 HOH B 354 -20.581 3.064 -38.414 1.00 0.00 H +HETATM 6070 H2 HOH B 354 51.423 -0.555 -2.761 1.00 0.00 H +HETATM 6071 O HOH B 355 -14.981 -14.188 -29.585 1.00 0.00 O +HETATM 6072 O HOH B 355 42.985 -5.238 0.961 1.00 0.00 O +HETATM 6073 H1 HOH B 355 -15.904 -14.365 -29.404 1.00 0.00 H +HETATM 6074 H1 HOH B 355 42.369 -5.525 1.635 1.00 0.00 H +HETATM 6075 H2 HOH B 355 -14.827 -14.576 -30.446 1.00 0.00 H +HETATM 6076 H2 HOH B 355 43.340 -6.051 0.600 1.00 0.00 H +HETATM 6077 O HOH B 356 -17.913 -1.139 -28.934 1.00 0.00 O +HETATM 6078 O HOH B 356 37.204 -18.349 -0.766 1.00 0.00 O +HETATM 6079 H1 HOH B 356 -18.575 -1.230 -28.249 1.00 0.00 H +HETATM 6080 H1 HOH B 356 37.298 -18.788 -1.611 1.00 0.00 H +HETATM 6081 H2 HOH B 356 -17.282 -0.515 -28.576 1.00 0.00 H +HETATM 6082 H2 HOH B 356 37.409 -17.432 -0.947 1.00 0.00 H +HETATM 6083 O HOH B 357 -11.645 -15.444 -30.110 1.00 0.00 O +HETATM 6084 O HOH B 357 45.426 -6.623 7.557 1.00 0.00 O +HETATM 6085 H1 HOH B 357 -10.816 -15.910 -30.222 1.00 0.00 H +HETATM 6086 H1 HOH B 357 45.540 -7.573 7.545 1.00 0.00 H +HETATM 6087 H2 HOH B 357 -12.002 -15.785 -29.289 1.00 0.00 H +HETATM 6088 H2 HOH B 357 45.853 -6.320 6.755 1.00 0.00 H +HETATM 6089 O HOH B 358 -13.453 -4.671 -31.244 1.00 0.00 O +HETATM 6090 O HOH B 358 41.506 -9.052 15.208 1.00 0.00 O +HETATM 6091 H1 HOH B 358 -14.301 -5.078 -31.420 1.00 0.00 H +HETATM 6092 H1 HOH B 358 42.313 -8.977 15.716 1.00 0.00 H +HETATM 6093 H2 HOH B 358 -13.643 -3.734 -31.189 1.00 0.00 H +HETATM 6094 H2 HOH B 358 40.824 -9.210 15.861 1.00 0.00 H +HETATM 6095 O HOH B 359 -13.094 -11.534 -33.795 1.00 0.00 O +HETATM 6096 O HOH B 359 48.259 -7.040 1.189 1.00 0.00 O +HETATM 6097 H1 HOH B 359 -13.031 -12.243 -33.154 1.00 0.00 H +HETATM 6098 H1 HOH B 359 47.891 -6.848 0.326 1.00 0.00 H +HETATM 6099 H2 HOH B 359 -13.699 -10.907 -33.401 1.00 0.00 H +HETATM 6100 H2 HOH B 359 48.610 -7.927 1.108 1.00 0.00 H +HETATM 6101 O HOH B 360 -16.995 8.626 -41.465 1.00 0.00 O +HETATM 6102 O HOH B 360 45.771 -11.642 -10.199 1.00 0.00 O +HETATM 6103 H1 HOH B 360 -17.691 8.101 -41.860 1.00 0.00 H +HETATM 6104 H1 HOH B 360 46.428 -11.581 -10.892 1.00 0.00 H +HETATM 6105 H2 HOH B 360 -17.085 8.474 -40.524 1.00 0.00 H +HETATM 6106 H2 HOH B 360 46.222 -11.333 -9.413 1.00 0.00 H +HETATM 6107 O HOH B 361 -8.682 -1.579 -38.596 1.00 0.00 O +HETATM 6108 O HOH B 361 40.335 -4.766 9.983 1.00 0.00 O +HETATM 6109 H1 HOH B 361 -8.505 -1.583 -39.536 1.00 0.00 H +HETATM 6110 H1 HOH B 361 40.192 -4.286 9.167 1.00 0.00 H +HETATM 6111 H2 HOH B 361 -8.124 -2.273 -38.244 1.00 0.00 H +HETATM 6112 H2 HOH B 361 40.599 -4.095 10.612 1.00 0.00 H +HETATM 6113 O HOH B 362 -18.365 -19.306 -38.682 1.00 0.00 O +HETATM 6114 O HOH B 362 38.543 -3.731 1.218 1.00 0.00 O +HETATM 6115 H1 HOH B 362 -17.516 -19.715 -38.851 1.00 0.00 H +HETATM 6116 H1 HOH B 362 39.156 -3.081 1.560 1.00 0.00 H +HETATM 6117 H2 HOH B 362 -18.211 -18.371 -38.814 1.00 0.00 H +HETATM 6118 H2 HOH B 362 37.873 -3.811 1.897 1.00 0.00 H +HETATM 6119 O HOH B 363 -14.960 -11.465 -36.581 1.00 0.00 O +HETATM 6120 O HOH B 363 45.601 -18.565 -3.979 1.00 0.00 O +HETATM 6121 H1 HOH B 363 -14.471 -11.731 -35.802 1.00 0.00 H +HETATM 6122 H1 HOH B 363 46.514 -18.402 -4.216 1.00 0.00 H +HETATM 6123 H2 HOH B 363 -14.353 -10.904 -37.064 1.00 0.00 H +HETATM 6124 H2 HOH B 363 45.644 -18.931 -3.096 1.00 0.00 H +HETATM 6125 O HOH B 364 -13.404 -1.790 -27.179 1.00 0.00 O +HETATM 6126 O HOH B 364 48.144 -10.794 -6.101 1.00 0.00 O +HETATM 6127 H1 HOH B 364 -12.769 -2.303 -27.679 1.00 0.00 H +HETATM 6128 H1 HOH B 364 48.552 -11.230 -6.850 1.00 0.00 H +HETATM 6129 H2 HOH B 364 -14.233 -2.253 -27.296 1.00 0.00 H +HETATM 6130 H2 HOH B 364 48.246 -11.413 -5.378 1.00 0.00 H +HETATM 6131 O HOH B 365 -15.299 -10.105 -33.166 1.00 0.00 O +HETATM 6132 O HOH B 365 40.694 -7.988 5.000 1.00 0.00 O +HETATM 6133 H1 HOH B 365 -15.063 -9.865 -32.270 1.00 0.00 H +HETATM 6134 H1 HOH B 365 41.460 -8.470 4.688 1.00 0.00 H +HETATM 6135 H2 HOH B 365 -16.232 -10.316 -33.120 1.00 0.00 H +HETATM 6136 H2 HOH B 365 40.317 -7.600 4.210 1.00 0.00 H +HETATM 6137 O HOH B 366 -15.709 2.899 -37.418 1.00 0.00 O +HETATM 6138 O HOH B 366 40.098 -13.195 7.950 1.00 0.00 O +HETATM 6139 H1 HOH B 366 -15.208 2.517 -36.697 1.00 0.00 H +HETATM 6140 H1 HOH B 366 40.004 -13.469 7.037 1.00 0.00 H +HETATM 6141 H2 HOH B 366 -15.067 3.024 -38.117 1.00 0.00 H +HETATM 6142 H2 HOH B 366 40.088 -12.239 7.916 1.00 0.00 H +HETATM 6143 O HOH B 367 -12.181 -17.159 -36.496 1.00 0.00 O +HETATM 6144 O HOH B 367 52.962 -18.871 4.227 1.00 0.00 O +HETATM 6145 H1 HOH B 367 -11.789 -16.679 -35.766 1.00 0.00 H +HETATM 6146 H1 HOH B 367 52.774 -18.021 4.625 1.00 0.00 H +HETATM 6147 H2 HOH B 367 -11.546 -17.846 -36.701 1.00 0.00 H +HETATM 6148 H2 HOH B 367 52.220 -19.422 4.475 1.00 0.00 H +HETATM 6149 O HOH B 368 -21.608 -9.865 -27.206 1.00 0.00 O +HETATM 6150 O HOH B 368 39.985 4.463 -0.012 1.00 0.00 O +HETATM 6151 H1 HOH B 368 -22.174 -9.393 -27.817 1.00 0.00 H +HETATM 6152 H1 HOH B 368 40.810 4.895 -0.235 1.00 0.00 H +HETATM 6153 H2 HOH B 368 -22.214 -10.318 -26.619 1.00 0.00 H +HETATM 6154 H2 HOH B 368 39.502 5.114 0.496 1.00 0.00 H +HETATM 6155 O HOH B 369 -20.579 -14.257 -24.599 1.00 0.00 O +HETATM 6156 O HOH B 369 41.714 -5.328 -1.702 1.00 0.00 O +HETATM 6157 H1 HOH B 369 -19.836 -14.792 -24.877 1.00 0.00 H +HETATM 6158 H1 HOH B 369 41.095 -4.809 -2.215 1.00 0.00 H +HETATM 6159 H2 HOH B 369 -21.330 -14.632 -25.060 1.00 0.00 H +HETATM 6160 H2 HOH B 369 41.624 -4.994 -0.809 1.00 0.00 H +HETATM 6161 O HOH B 370 -17.107 -14.699 -32.375 1.00 0.00 O +HETATM 6162 O HOH B 370 49.069 -4.013 -4.641 1.00 0.00 O +HETATM 6163 H1 HOH B 370 -17.722 -14.121 -32.827 1.00 0.00 H +HETATM 6164 H1 HOH B 370 49.007 -4.245 -5.567 1.00 0.00 H +HETATM 6165 H2 HOH B 370 -16.731 -15.240 -33.069 1.00 0.00 H +HETATM 6166 H2 HOH B 370 48.408 -3.332 -4.519 1.00 0.00 H +HETATM 6167 O HOH B 371 -19.882 -15.871 -34.534 1.00 0.00 O +HETATM 6168 O HOH B 371 44.130 -16.048 -4.533 1.00 0.00 O +HETATM 6169 H1 HOH B 371 -20.553 -16.509 -34.294 1.00 0.00 H +HETATM 6170 H1 HOH B 371 44.491 -15.732 -5.361 1.00 0.00 H +HETATM 6171 H2 HOH B 371 -19.620 -16.119 -35.420 1.00 0.00 H +HETATM 6172 H2 HOH B 371 44.609 -16.858 -4.356 1.00 0.00 H +HETATM 6173 O HOH B 372 -6.166 -8.989 -32.053 1.00 0.00 O +HETATM 6174 O HOH B 372 44.850 9.772 6.409 1.00 0.00 O +HETATM 6175 H1 HOH B 372 -5.582 -9.028 -32.810 1.00 0.00 H +HETATM 6176 H1 HOH B 372 44.749 9.133 5.704 1.00 0.00 H +HETATM 6177 H2 HOH B 372 -7.043 -9.092 -32.420 1.00 0.00 H +HETATM 6178 H2 HOH B 372 45.401 10.459 6.033 1.00 0.00 H +HETATM 6179 O HOH B 373 -11.756 -17.444 -40.499 1.00 0.00 O +HETATM 6180 O HOH B 373 41.526 5.987 2.639 1.00 0.00 O +HETATM 6181 H1 HOH B 373 -12.124 -17.074 -41.301 1.00 0.00 H +HETATM 6182 H1 HOH B 373 40.605 6.215 2.514 1.00 0.00 H +HETATM 6183 H2 HOH B 373 -11.097 -16.807 -40.221 1.00 0.00 H +HETATM 6184 H2 HOH B 373 41.884 5.941 1.753 1.00 0.00 H +HETATM 6185 O HOH B 374 -0.693 -0.935 -17.522 1.00 0.00 O +HETATM 6186 O HOH B 374 39.800 -12.146 -6.587 1.00 0.00 O +HETATM 6187 H1 HOH B 374 -1.427 -1.240 -16.990 1.00 0.00 H +HETATM 6188 H1 HOH B 374 39.228 -11.855 -5.877 1.00 0.00 H +HETATM 6189 H2 HOH B 374 -0.297 -0.233 -17.005 1.00 0.00 H +HETATM 6190 H2 HOH B 374 39.951 -11.360 -7.112 1.00 0.00 H +HETATM 6191 O HOH B 375 -20.376 -10.154 -23.909 1.00 0.00 O +HETATM 6192 O HOH B 375 39.175 9.009 1.243 1.00 0.00 O +HETATM 6193 H1 HOH B 375 -19.666 -10.697 -24.253 1.00 0.00 H +HETATM 6194 H1 HOH B 375 39.081 8.545 0.411 1.00 0.00 H +HETATM 6195 H2 HOH B 375 -20.236 -9.295 -24.308 1.00 0.00 H +HETATM 6196 H2 HOH B 375 39.706 9.777 1.031 1.00 0.00 H +HETATM 6197 O HOH B 376 -10.767 -10.493 -39.977 1.00 0.00 O +HETATM 6198 O HOH B 376 43.274 -4.597 -12.584 1.00 0.00 O +HETATM 6199 H1 HOH B 376 -10.290 -11.240 -39.617 1.00 0.00 H +HETATM 6200 H1 HOH B 376 43.766 -5.280 -12.129 1.00 0.00 H +HETATM 6201 H2 HOH B 376 -10.151 -9.762 -39.914 1.00 0.00 H +HETATM 6202 H2 HOH B 376 43.778 -3.797 -12.434 1.00 0.00 H +HETATM 6203 O HOH B 377 -13.691 -8.901 -42.670 1.00 0.00 O +HETATM 6204 O HOH B 377 45.400 -17.302 -7.504 1.00 0.00 O +HETATM 6205 H1 HOH B 377 -13.409 -8.221 -43.282 1.00 0.00 H +HETATM 6206 H1 HOH B 377 46.249 -17.451 -7.086 1.00 0.00 H +HETATM 6207 H2 HOH B 377 -13.778 -8.447 -41.831 1.00 0.00 H +HETATM 6208 H2 HOH B 377 45.428 -17.831 -8.301 1.00 0.00 H +HETATM 6209 O HOH B 378 -18.174 8.600 -35.753 1.00 0.00 O +HETATM 6210 O HOH B 378 44.654 -3.787 2.465 1.00 0.00 O +HETATM 6211 H1 HOH B 378 -18.749 9.136 -35.208 1.00 0.00 H +HETATM 6212 H1 HOH B 378 44.357 -4.176 3.287 1.00 0.00 H +HETATM 6213 H2 HOH B 378 -17.433 9.171 -35.956 1.00 0.00 H +HETATM 6214 H2 HOH B 378 44.031 -4.105 1.811 1.00 0.00 H +HETATM 6215 O HOH B 379 -8.733 -13.574 -34.158 1.00 0.00 O +HETATM 6216 O HOH B 379 48.620 -14.107 7.760 1.00 0.00 O +HETATM 6217 H1 HOH B 379 -8.752 -13.574 -33.201 1.00 0.00 H +HETATM 6218 H1 HOH B 379 48.895 -13.193 7.689 1.00 0.00 H +HETATM 6219 H2 HOH B 379 -7.831 -13.340 -34.379 1.00 0.00 H +HETATM 6220 H2 HOH B 379 49.083 -14.437 8.530 1.00 0.00 H +HETATM 6221 O HOH B 380 -8.209 0.142 -33.304 1.00 0.00 O +HETATM 6222 O HOH B 380 49.620 -10.167 15.951 1.00 0.00 O +HETATM 6223 H1 HOH B 380 -8.475 -0.082 -34.195 1.00 0.00 H +HETATM 6224 H1 HOH B 380 50.347 -10.727 16.223 1.00 0.00 H +HETATM 6225 H2 HOH B 380 -8.577 -0.555 -32.761 1.00 0.00 H +HETATM 6226 H2 HOH B 380 49.982 -9.632 15.244 1.00 0.00 H +HETATM 6227 O HOH B 381 -5.535 -0.497 -29.456 1.00 0.00 O +HETATM 6228 O HOH B 381 50.635 -13.069 14.903 1.00 0.00 O +HETATM 6229 H1 HOH B 381 -4.719 -0.378 -28.971 1.00 0.00 H +HETATM 6230 H1 HOH B 381 50.860 -13.144 15.830 1.00 0.00 H +HETATM 6231 H2 HOH B 381 -5.329 -0.215 -30.347 1.00 0.00 H +HETATM 6232 H2 HOH B 381 49.778 -13.489 14.829 1.00 0.00 H +HETATM 6233 O HOH B 382 -17.015 -5.238 -29.039 1.00 0.00 O +HETATM 6234 O HOH B 382 41.370 -8.636 -0.859 1.00 0.00 O +HETATM 6235 H1 HOH B 382 -17.631 -5.525 -28.365 1.00 0.00 H +HETATM 6236 H1 HOH B 382 41.138 -8.417 0.044 1.00 0.00 H +HETATM 6237 H2 HOH B 382 -16.660 -6.051 -29.400 1.00 0.00 H +HETATM 6238 H2 HOH B 382 42.213 -8.206 -1.000 1.00 0.00 H +HETATM 6239 O HOH B 383 -2.213 -8.205 -34.451 1.00 0.00 O +HETATM 6240 O HOH B 383 50.975 -12.324 0.425 1.00 0.00 O +HETATM 6241 H1 HOH B 383 -2.169 -7.254 -34.543 1.00 0.00 H +HETATM 6242 H1 HOH B 383 51.134 -13.044 -0.185 1.00 0.00 H +HETATM 6243 H2 HOH B 383 -1.554 -8.537 -35.061 1.00 0.00 H +HETATM 6244 H2 HOH B 383 51.848 -12.058 0.714 1.00 0.00 H +HETATM 6245 O HOH B 384 -22.796 -18.349 -30.766 1.00 0.00 O +HETATM 6246 O HOH B 384 49.570 7.561 -1.940 1.00 0.00 O +HETATM 6247 H1 HOH B 384 -22.702 -18.788 -31.611 1.00 0.00 H +HETATM 6248 H1 HOH B 384 49.240 7.451 -1.048 1.00 0.00 H +HETATM 6249 H2 HOH B 384 -22.591 -17.432 -30.947 1.00 0.00 H +HETATM 6250 H2 HOH B 384 48.841 7.957 -2.418 1.00 0.00 H +HETATM 6251 O HOH B 385 -14.574 -6.623 -22.443 1.00 0.00 O +HETATM 6252 O HOH B 385 36.828 -2.374 16.304 1.00 0.00 O +HETATM 6253 H1 HOH B 385 -14.460 -7.573 -22.455 1.00 0.00 H +HETATM 6254 H1 HOH B 385 37.533 -2.088 16.884 1.00 0.00 H +HETATM 6255 H2 HOH B 385 -14.147 -6.320 -23.245 1.00 0.00 H +HETATM 6256 H2 HOH B 385 37.275 -2.816 15.583 1.00 0.00 H +HETATM 6257 O HOH B 386 -18.494 -9.052 -14.792 1.00 0.00 O +HETATM 6258 O HOH B 386 38.104 -6.753 -1.628 1.00 0.00 O +HETATM 6259 H1 HOH B 386 -17.687 -8.977 -14.284 1.00 0.00 H +HETATM 6260 H1 HOH B 386 38.595 -6.868 -0.814 1.00 0.00 H +HETATM 6261 H2 HOH B 386 -19.176 -9.210 -14.139 1.00 0.00 H +HETATM 6262 H2 HOH B 386 38.021 -5.804 -1.725 1.00 0.00 H +HETATM 6263 O HOH B 387 -11.741 -7.040 -28.811 1.00 0.00 O +HETATM 6264 O HOH B 387 39.709 -9.214 -2.954 1.00 0.00 O +HETATM 6265 H1 HOH B 387 -12.109 -6.848 -29.674 1.00 0.00 H +HETATM 6266 H1 HOH B 387 38.986 -8.603 -2.817 1.00 0.00 H +HETATM 6267 H2 HOH B 387 -11.390 -7.927 -28.892 1.00 0.00 H +HETATM 6268 H2 HOH B 387 40.315 -9.034 -2.234 1.00 0.00 H +HETATM 6269 O HOH B 388 -14.229 -11.642 -40.199 1.00 0.00 O +HETATM 6270 O HOH B 388 38.098 -17.917 -3.659 1.00 0.00 O +HETATM 6271 H1 HOH B 388 -13.572 -11.581 -40.892 1.00 0.00 H +HETATM 6272 H1 HOH B 388 37.549 -17.179 -3.926 1.00 0.00 H +HETATM 6273 H2 HOH B 388 -13.778 -11.333 -39.413 1.00 0.00 H +HETATM 6274 H2 HOH B 388 37.510 -18.672 -3.678 1.00 0.00 H +HETATM 6275 O HOH B 389 -19.665 -4.766 -20.017 1.00 0.00 O +HETATM 6276 O HOH B 389 38.648 -4.096 -1.549 1.00 0.00 O +HETATM 6277 H1 HOH B 389 -19.808 -4.286 -20.833 1.00 0.00 H +HETATM 6278 H1 HOH B 389 38.603 -4.026 -0.595 1.00 0.00 H +HETATM 6279 H2 HOH B 389 -19.401 -4.095 -19.388 1.00 0.00 H +HETATM 6280 H2 HOH B 389 38.737 -3.192 -1.852 1.00 0.00 H +HETATM 6281 O HOH B 390 -21.457 -3.731 -28.782 1.00 0.00 O +HETATM 6282 O HOH B 390 48.202 -5.995 3.596 1.00 0.00 O +HETATM 6283 H1 HOH B 390 -20.844 -3.081 -28.440 1.00 0.00 H +HETATM 6284 H1 HOH B 390 48.316 -6.441 2.756 1.00 0.00 H +HETATM 6285 H2 HOH B 390 -22.127 -3.811 -28.103 1.00 0.00 H +HETATM 6286 H2 HOH B 390 49.021 -5.517 3.727 1.00 0.00 H +HETATM 6287 O HOH B 391 -14.399 -18.565 -33.979 1.00 0.00 O +HETATM 6288 O HOH B 391 51.339 -8.123 14.880 1.00 0.00 O +HETATM 6289 H1 HOH B 391 -13.486 -18.402 -34.216 1.00 0.00 H +HETATM 6290 H1 HOH B 391 52.176 -8.583 14.953 1.00 0.00 H +HETATM 6291 H2 HOH B 391 -14.356 -18.931 -33.096 1.00 0.00 H +HETATM 6292 H2 HOH B 391 51.541 -7.219 15.122 1.00 0.00 H +HETATM 6293 O HOH B 392 -11.856 -10.794 -36.101 1.00 0.00 O +HETATM 6294 O HOH B 392 45.123 -4.255 -9.271 1.00 0.00 O +HETATM 6295 H1 HOH B 392 -11.448 -11.230 -36.850 1.00 0.00 H +HETATM 6296 H1 HOH B 392 45.394 -4.387 -8.362 1.00 0.00 H +HETATM 6297 H2 HOH B 392 -11.754 -11.413 -35.378 1.00 0.00 H +HETATM 6298 H2 HOH B 392 45.534 -3.429 -9.526 1.00 0.00 H +HETATM 6299 O HOH B 393 -3.690 -5.631 -32.287 1.00 0.00 O +HETATM 6300 O HOH B 393 43.673 -1.902 4.125 1.00 0.00 O +HETATM 6301 H1 HOH B 393 -3.902 -5.214 -31.452 1.00 0.00 H +HETATM 6302 H1 HOH B 393 43.441 -2.609 4.727 1.00 0.00 H +HETATM 6303 H2 HOH B 393 -4.541 -5.830 -32.678 1.00 0.00 H +HETATM 6304 H2 HOH B 393 43.870 -2.345 3.300 1.00 0.00 H +HETATM 6305 O HOH B 394 -6.121 -9.373 -15.548 1.00 0.00 O +HETATM 6306 O HOH B 394 43.648 -19.135 0.918 1.00 0.00 O +HETATM 6307 H1 HOH B 394 -6.432 -9.313 -16.451 1.00 0.00 H +HETATM 6308 H1 HOH B 394 43.815 -18.382 0.351 1.00 0.00 H +HETATM 6309 H2 HOH B 394 -5.173 -9.259 -15.612 1.00 0.00 H +HETATM 6310 H2 HOH B 394 44.213 -18.992 1.679 1.00 0.00 H +HETATM 6311 O HOH B 395 -19.306 -7.988 -25.000 1.00 0.00 O +HETATM 6312 O HOH B 395 47.958 3.253 -9.113 1.00 0.00 O +HETATM 6313 H1 HOH B 395 -18.540 -8.470 -25.312 1.00 0.00 H +HETATM 6314 H1 HOH B 395 47.199 2.737 -9.384 1.00 0.00 H +HETATM 6315 H2 HOH B 395 -19.683 -7.600 -25.790 1.00 0.00 H +HETATM 6316 H2 HOH B 395 48.703 2.820 -9.529 1.00 0.00 H +HETATM 6317 O HOH B 396 -19.902 -13.195 -22.050 1.00 0.00 O +HETATM 6318 O HOH B 396 39.484 8.081 -7.035 1.00 0.00 O +HETATM 6319 H1 HOH B 396 -19.996 -13.469 -22.963 1.00 0.00 H +HETATM 6320 H1 HOH B 396 39.161 8.936 -7.320 1.00 0.00 H +HETATM 6321 H2 HOH B 396 -19.912 -12.239 -22.084 1.00 0.00 H +HETATM 6322 H2 HOH B 396 40.368 8.253 -6.713 1.00 0.00 H +HETATM 6323 O HOH B 397 -7.573 -11.349 -21.232 1.00 0.00 O +HETATM 6324 O HOH B 397 37.751 1.945 4.715 1.00 0.00 O +HETATM 6325 H1 HOH B 397 -8.246 -11.923 -21.598 1.00 0.00 H +HETATM 6326 H1 HOH B 397 38.470 1.623 4.173 1.00 0.00 H +HETATM 6327 H2 HOH B 397 -6.988 -11.938 -20.756 1.00 0.00 H +HETATM 6328 H2 HOH B 397 37.935 2.877 4.830 1.00 0.00 H +HETATM 6329 O HOH B 398 -7.038 -18.871 -25.773 1.00 0.00 O +HETATM 6330 O HOH B 398 41.431 -4.108 -8.833 1.00 0.00 O +HETATM 6331 H1 HOH B 398 -7.226 -18.021 -25.375 1.00 0.00 H +HETATM 6332 H1 HOH B 398 42.223 -4.544 -9.147 1.00 0.00 H +HETATM 6333 H2 HOH B 398 -7.780 -19.422 -25.525 1.00 0.00 H +HETATM 6334 H2 HOH B 398 41.246 -4.525 -7.991 1.00 0.00 H +HETATM 6335 O HOH B 399 -20.015 4.463 -30.012 1.00 0.00 O +HETATM 6336 O HOH B 399 51.263 -8.535 -9.422 1.00 0.00 O +HETATM 6337 H1 HOH B 399 -19.190 4.895 -30.235 1.00 0.00 H +HETATM 6338 H1 HOH B 399 52.083 -9.012 -9.299 1.00 0.00 H +HETATM 6339 H2 HOH B 399 -20.498 5.114 -29.504 1.00 0.00 H +HETATM 6340 H2 HOH B 399 51.092 -8.127 -8.572 1.00 0.00 H +HETATM 6341 O HOH B 400 -18.286 -5.328 -31.702 1.00 0.00 O +HETATM 6342 O HOH B 400 49.249 -5.128 -1.889 1.00 0.00 O +HETATM 6343 H1 HOH B 400 -18.905 -4.809 -32.215 1.00 0.00 H +HETATM 6344 H1 HOH B 400 48.464 -4.816 -1.439 1.00 0.00 H +HETATM 6345 H2 HOH B 400 -18.376 -4.994 -30.809 1.00 0.00 H +HETATM 6346 H2 HOH B 400 49.129 -4.855 -2.798 1.00 0.00 H +HETATM 6347 O HOH B 401 -10.931 -4.013 -34.641 1.00 0.00 O +HETATM 6348 O HOH B 401 42.363 -9.777 3.767 1.00 0.00 O +HETATM 6349 H1 HOH B 401 -10.993 -4.245 -35.567 1.00 0.00 H +HETATM 6350 H1 HOH B 401 43.299 -9.974 3.729 1.00 0.00 H +HETATM 6351 H2 HOH B 401 -11.592 -3.332 -34.519 1.00 0.00 H +HETATM 6352 H2 HOH B 401 41.959 -10.588 4.076 1.00 0.00 H +HETATM 6353 O HOH B 402 -15.870 -16.048 -34.533 1.00 0.00 O +HETATM 6354 O HOH B 402 44.730 -0.456 8.955 1.00 0.00 O +HETATM 6355 H1 HOH B 402 -15.509 -15.732 -35.361 1.00 0.00 H +HETATM 6356 H1 HOH B 402 45.495 -0.790 8.485 1.00 0.00 H +HETATM 6357 H2 HOH B 402 -15.391 -16.858 -34.356 1.00 0.00 H +HETATM 6358 H2 HOH B 402 44.975 0.434 9.210 1.00 0.00 H +HETATM 6359 O HOH B 403 -15.150 9.772 -23.591 1.00 0.00 O +HETATM 6360 O HOH B 403 44.516 0.230 -11.546 1.00 0.00 O +HETATM 6361 H1 HOH B 403 -15.251 9.133 -24.296 1.00 0.00 H +HETATM 6362 H1 HOH B 403 43.911 -0.408 -11.168 1.00 0.00 H +HETATM 6363 H2 HOH B 403 -14.599 10.459 -23.967 1.00 0.00 H +HETATM 6364 H2 HOH B 403 44.400 1.016 -11.012 1.00 0.00 H +HETATM 6365 O HOH B 404 -18.474 5.987 -27.361 1.00 0.00 O +HETATM 6366 O HOH B 404 49.072 -19.622 -8.020 1.00 0.00 O +HETATM 6367 H1 HOH B 404 -19.395 6.215 -27.486 1.00 0.00 H +HETATM 6368 H1 HOH B 404 49.889 -19.643 -7.523 1.00 0.00 H +HETATM 6369 H2 HOH B 404 -18.116 5.941 -28.247 1.00 0.00 H +HETATM 6370 H2 HOH B 404 49.346 -19.676 -8.936 1.00 0.00 H +HETATM 6371 O HOH B 405 -20.200 -12.146 -36.587 1.00 0.00 O +HETATM 6372 O HOH B 405 43.759 -2.864 -3.461 1.00 0.00 O +HETATM 6373 H1 HOH B 405 -20.772 -11.855 -35.877 1.00 0.00 H +HETATM 6374 H1 HOH B 405 43.740 -1.946 -3.734 1.00 0.00 H +HETATM 6375 H2 HOH B 405 -20.049 -11.360 -37.112 1.00 0.00 H +HETATM 6376 H2 HOH B 405 43.625 -2.835 -2.514 1.00 0.00 H +HETATM 6377 O HOH B 406 -3.441 -12.064 -25.292 1.00 0.00 O +HETATM 6378 O HOH B 406 47.489 -11.315 -12.327 1.00 0.00 O +HETATM 6379 H1 HOH B 406 -3.882 -11.746 -24.504 1.00 0.00 H +HETATM 6380 H1 HOH B 406 47.101 -10.484 -12.599 1.00 0.00 H +HETATM 6381 H2 HOH B 406 -3.076 -11.277 -25.697 1.00 0.00 H +HETATM 6382 H2 HOH B 406 48.433 -11.160 -12.353 1.00 0.00 H +HETATM 6383 O HOH B 407 -20.825 9.009 -28.757 1.00 0.00 O +HETATM 6384 O HOH B 407 49.683 0.520 6.720 1.00 0.00 O +HETATM 6385 H1 HOH B 407 -20.919 8.545 -29.589 1.00 0.00 H +HETATM 6386 H1 HOH B 407 48.810 0.334 7.064 1.00 0.00 H +HETATM 6387 H2 HOH B 407 -20.294 9.777 -28.969 1.00 0.00 H +HETATM 6388 H2 HOH B 407 49.742 -0.005 5.921 1.00 0.00 H +HETATM 6389 O HOH B 408 -16.726 -4.597 -42.584 1.00 0.00 O +HETATM 6390 O HOH B 408 44.410 -5.359 -2.633 1.00 0.00 O +HETATM 6391 H1 HOH B 408 -16.234 -5.280 -42.129 1.00 0.00 H +HETATM 6392 H1 HOH B 408 43.527 -5.514 -2.296 1.00 0.00 H +HETATM 6393 H2 HOH B 408 -16.222 -3.797 -42.434 1.00 0.00 H +HETATM 6394 H2 HOH B 408 44.358 -4.500 -3.053 1.00 0.00 H +HETATM 6395 O HOH B 409 -14.600 -17.302 -37.504 1.00 0.00 O +HETATM 6396 O HOH B 409 50.360 -15.156 -6.409 1.00 0.00 O +HETATM 6397 H1 HOH B 409 -13.751 -17.451 -37.086 1.00 0.00 H +HETATM 6398 H1 HOH B 409 50.916 -15.932 -6.478 1.00 0.00 H +HETATM 6399 H2 HOH B 409 -14.572 -17.831 -38.301 1.00 0.00 H +HETATM 6400 H2 HOH B 409 50.896 -14.517 -5.939 1.00 0.00 H +HETATM 6401 O HOH B 410 -15.346 -3.787 -27.535 1.00 0.00 O +HETATM 6402 O HOH B 410 50.369 -1.812 15.697 1.00 0.00 O +HETATM 6403 H1 HOH B 410 -15.643 -4.176 -26.713 1.00 0.00 H +HETATM 6404 H1 HOH B 410 50.652 -0.937 15.428 1.00 0.00 H +HETATM 6405 H2 HOH B 410 -15.969 -4.105 -28.189 1.00 0.00 H +HETATM 6406 H2 HOH B 410 50.889 -2.003 16.477 1.00 0.00 H +HETATM 6407 O HOH B 411 0.573 -9.477 -20.711 1.00 0.00 O +HETATM 6408 O HOH B 411 50.430 -4.693 3.716 1.00 0.00 O +HETATM 6409 H1 HOH B 411 0.034 -10.046 -20.162 1.00 0.00 H +HETATM 6410 H1 HOH B 411 50.541 -3.885 3.215 1.00 0.00 H +HETATM 6411 H2 HOH B 411 -0.024 -8.787 -21.002 1.00 0.00 H +HETATM 6412 H2 HOH B 411 51.301 -4.880 4.066 1.00 0.00 H +HETATM 6413 O HOH B 412 -11.380 -14.107 -22.240 1.00 0.00 O +HETATM 6414 O HOH B 412 43.356 -6.934 13.623 1.00 0.00 O +HETATM 6415 H1 HOH B 412 -11.105 -13.193 -22.311 1.00 0.00 H +HETATM 6416 H1 HOH B 412 43.128 -7.451 14.396 1.00 0.00 H +HETATM 6417 H2 HOH B 412 -10.917 -14.437 -21.470 1.00 0.00 H +HETATM 6418 H2 HOH B 412 44.054 -6.351 13.920 1.00 0.00 H +HETATM 6419 O HOH B 413 -10.380 -10.167 -14.049 1.00 0.00 O +HETATM 6420 O HOH B 413 49.304 -8.146 -4.834 1.00 0.00 O +HETATM 6421 H1 HOH B 413 -9.653 -10.727 -13.777 1.00 0.00 H +HETATM 6422 H1 HOH B 413 48.586 -7.739 -4.348 1.00 0.00 H +HETATM 6423 H2 HOH B 413 -10.018 -9.632 -14.756 1.00 0.00 H +HETATM 6424 H2 HOH B 413 49.019 -9.049 -4.971 1.00 0.00 H +HETATM 6425 O HOH B 414 -9.365 -13.069 -15.097 1.00 0.00 O +HETATM 6426 O HOH B 414 40.060 -20.216 -3.993 1.00 0.00 O +HETATM 6427 H1 HOH B 414 -9.140 -13.144 -14.170 1.00 0.00 H +HETATM 6428 H1 HOH B 414 40.582 -19.857 -3.276 1.00 0.00 H +HETATM 6429 H2 HOH B 414 -10.222 -13.489 -15.171 1.00 0.00 H +HETATM 6430 H2 HOH B 414 39.336 -19.598 -4.096 1.00 0.00 H +HETATM 6431 O HOH B 415 -4.596 -3.165 -36.352 1.00 0.00 O +HETATM 6432 O HOH B 415 38.826 -4.899 -5.150 1.00 0.00 O +HETATM 6433 H1 HOH B 415 -4.746 -2.390 -36.892 1.00 0.00 H +HETATM 6434 H1 HOH B 415 38.228 -4.772 -5.886 1.00 0.00 H +HETATM 6435 H2 HOH B 415 -5.242 -3.097 -35.649 1.00 0.00 H +HETATM 6436 H2 HOH B 415 38.354 -5.479 -4.554 1.00 0.00 H +HETATM 6437 O HOH B 416 0.555 -4.866 -33.558 1.00 0.00 O +HETATM 6438 O HOH B 416 49.120 -9.938 2.276 1.00 0.00 O +HETATM 6439 H1 HOH B 416 0.944 -5.599 -33.080 1.00 0.00 H +HETATM 6440 H1 HOH B 416 49.746 -9.224 2.396 1.00 0.00 H +HETATM 6441 H2 HOH B 416 0.956 -4.905 -34.426 1.00 0.00 H +HETATM 6442 H2 HOH B 416 49.639 -10.651 1.901 1.00 0.00 H +HETATM 6443 O HOH B 417 -18.630 -8.636 -30.859 1.00 0.00 O +HETATM 6444 O HOH B 417 41.979 -7.656 7.657 1.00 0.00 O +HETATM 6445 H1 HOH B 417 -18.862 -8.417 -29.956 1.00 0.00 H +HETATM 6446 H1 HOH B 417 41.392 -7.550 6.908 1.00 0.00 H +HETATM 6447 H2 HOH B 417 -17.787 -8.206 -31.000 1.00 0.00 H +HETATM 6448 H2 HOH B 417 42.436 -6.818 7.724 1.00 0.00 H +HETATM 6449 O HOH B 418 4.699 -17.818 -29.565 1.00 0.00 O +HETATM 6450 O HOH B 418 37.822 -17.753 1.875 1.00 0.00 O +HETATM 6451 H1 HOH B 418 4.818 -17.463 -28.684 1.00 0.00 H +HETATM 6452 H1 HOH B 418 37.614 -18.171 1.039 1.00 0.00 H +HETATM 6453 H2 HOH B 418 5.588 -17.959 -29.890 1.00 0.00 H +HETATM 6454 H2 HOH B 418 38.387 -17.016 1.640 1.00 0.00 H +HETATM 6455 O HOH B 419 -9.025 -12.324 -29.575 1.00 0.00 O +HETATM 6456 O HOH B 419 48.581 -1.995 -8.434 1.00 0.00 O +HETATM 6457 H1 HOH B 419 -8.866 -13.044 -30.185 1.00 0.00 H +HETATM 6458 H1 HOH B 419 48.454 -1.708 -7.530 1.00 0.00 H +HETATM 6459 H2 HOH B 419 -8.152 -12.058 -29.286 1.00 0.00 H +HETATM 6460 H2 HOH B 419 49.514 -1.859 -8.600 1.00 0.00 H +HETATM 6461 O HOH B 420 -10.430 7.561 -31.940 1.00 0.00 O +HETATM 6462 O HOH B 420 46.836 -6.955 -3.514 1.00 0.00 O +HETATM 6463 H1 HOH B 420 -10.760 7.451 -31.048 1.00 0.00 H +HETATM 6464 H1 HOH B 420 47.121 -7.000 -2.602 1.00 0.00 H +HETATM 6465 H2 HOH B 420 -11.159 7.957 -32.418 1.00 0.00 H +HETATM 6466 H2 HOH B 420 46.097 -6.347 -3.505 1.00 0.00 H +HETATM 6467 O HOH B 421 -23.172 -2.374 -13.696 1.00 0.00 O +HETATM 6468 O HOH B 421 40.917 -3.589 -11.901 1.00 0.00 O +HETATM 6469 H1 HOH B 421 -22.467 -2.088 -13.116 1.00 0.00 H +HETATM 6470 H1 HOH B 421 41.826 -3.785 -11.672 1.00 0.00 H +HETATM 6471 H2 HOH B 421 -22.725 -2.816 -14.417 1.00 0.00 H +HETATM 6472 H2 HOH B 421 40.723 -4.175 -12.632 1.00 0.00 H +HETATM 6473 O HOH B 422 -21.896 -6.753 -31.628 1.00 0.00 O +HETATM 6474 O HOH B 422 41.589 -18.890 -2.306 1.00 0.00 O +HETATM 6475 H1 HOH B 422 -21.405 -6.868 -30.814 1.00 0.00 H +HETATM 6476 H1 HOH B 422 42.337 -18.295 -2.262 1.00 0.00 H +HETATM 6477 H2 HOH B 422 -21.979 -5.804 -31.725 1.00 0.00 H +HETATM 6478 H2 HOH B 422 40.830 -18.336 -2.122 1.00 0.00 H +HETATM 6479 O HOH B 423 -20.291 -9.214 -32.954 1.00 0.00 O +HETATM 6480 O HOH B 423 49.665 -10.884 -3.113 1.00 0.00 O +HETATM 6481 H1 HOH B 423 -21.014 -8.603 -32.817 1.00 0.00 H +HETATM 6482 H1 HOH B 423 48.714 -10.958 -3.195 1.00 0.00 H +HETATM 6483 H2 HOH B 423 -19.685 -9.034 -32.234 1.00 0.00 H +HETATM 6484 H2 HOH B 423 50.005 -11.667 -3.547 1.00 0.00 H +HETATM 6485 O HOH B 424 -21.902 -17.917 -33.659 1.00 0.00 O +HETATM 6486 O HOH B 424 49.469 -4.193 6.770 1.00 0.00 O +HETATM 6487 H1 HOH B 424 -22.451 -17.179 -33.926 1.00 0.00 H +HETATM 6488 H1 HOH B 424 49.011 -4.580 6.024 1.00 0.00 H +HETATM 6489 H2 HOH B 424 -22.490 -18.672 -33.678 1.00 0.00 H +HETATM 6490 H2 HOH B 424 49.781 -3.347 6.446 1.00 0.00 H +HETATM 6491 O HOH B 425 -21.352 -4.096 -31.549 1.00 0.00 O +HETATM 6492 O HOH B 425 41.710 -8.430 -10.019 1.00 0.00 O +HETATM 6493 H1 HOH B 425 -21.397 -4.026 -30.595 1.00 0.00 H +HETATM 6494 H1 HOH B 425 40.890 -7.937 -10.056 1.00 0.00 H +HETATM 6495 H2 HOH B 425 -21.263 -3.192 -31.852 1.00 0.00 H +HETATM 6496 H2 HOH B 425 42.348 -7.808 -9.670 1.00 0.00 H +HETATM 6497 O HOH B 426 -11.798 -5.995 -26.404 1.00 0.00 O +HETATM 6498 O HOH B 426 51.724 -9.439 -3.563 1.00 0.00 O +HETATM 6499 H1 HOH B 426 -11.684 -6.441 -27.244 1.00 0.00 H +HETATM 6500 H1 HOH B 426 50.935 -9.828 -3.186 1.00 0.00 H +HETATM 6501 H2 HOH B 426 -10.979 -5.517 -26.273 1.00 0.00 H +HETATM 6502 H2 HOH B 426 51.961 -10.024 -4.282 1.00 0.00 H +HETATM 6503 O HOH B 427 -8.661 -8.123 -15.120 1.00 0.00 O +HETATM 6504 O HOH B 427 47.508 -8.245 -10.005 1.00 0.00 O +HETATM 6505 H1 HOH B 427 -7.824 -8.583 -15.047 1.00 0.00 H +HETATM 6506 H1 HOH B 427 47.224 -8.223 -9.092 1.00 0.00 H +HETATM 6507 H2 HOH B 427 -8.459 -7.219 -14.878 1.00 0.00 H +HETATM 6508 H2 HOH B 427 47.912 -9.106 -10.111 1.00 0.00 H +HETATM 6509 O HOH B 428 -14.877 -4.255 -39.271 1.00 0.00 O +HETATM 6510 O HOH B 428 46.231 -2.009 -0.827 1.00 0.00 O +HETATM 6511 H1 HOH B 428 -14.606 -4.387 -38.362 1.00 0.00 H +HETATM 6512 H1 HOH B 428 45.299 -2.172 -0.684 1.00 0.00 H +HETATM 6513 H2 HOH B 428 -14.466 -3.429 -39.526 1.00 0.00 H +HETATM 6514 H2 HOH B 428 46.312 -1.055 -0.822 1.00 0.00 H +HETATM 6515 O HOH B 429 -16.327 -1.902 -25.875 1.00 0.00 O +HETATM 6516 O HOH B 429 52.430 0.381 2.824 1.00 0.00 O +HETATM 6517 H1 HOH B 429 -16.559 -2.609 -25.273 1.00 0.00 H +HETATM 6518 H1 HOH B 429 53.169 -0.213 2.693 1.00 0.00 H +HETATM 6519 H2 HOH B 429 -16.130 -2.345 -26.700 1.00 0.00 H +HETATM 6520 H2 HOH B 429 52.348 0.850 1.993 1.00 0.00 H +HETATM 6521 O HOH B 430 -16.352 -19.135 -29.082 1.00 0.00 O +HETATM 6522 O HOH B 430 42.010 -16.308 -6.867 1.00 0.00 O +HETATM 6523 H1 HOH B 430 -16.185 -18.382 -29.649 1.00 0.00 H +HETATM 6524 H1 HOH B 430 42.452 -16.025 -6.067 1.00 0.00 H +HETATM 6525 H2 HOH B 430 -15.787 -18.992 -28.321 1.00 0.00 H +HETATM 6526 H2 HOH B 430 42.405 -15.778 -7.560 1.00 0.00 H +HETATM 6527 O HOH B 431 -12.042 3.253 -39.113 1.00 0.00 O +HETATM 6528 O HOH B 431 50.527 6.383 -4.278 1.00 0.00 O +HETATM 6529 H1 HOH B 431 -12.801 2.737 -39.384 1.00 0.00 H +HETATM 6530 H1 HOH B 431 50.464 6.639 -3.357 1.00 0.00 H +HETATM 6531 H2 HOH B 431 -11.297 2.820 -39.529 1.00 0.00 H +HETATM 6532 H2 HOH B 431 50.475 5.427 -4.265 1.00 0.00 H +HETATM 6533 O HOH B 432 -20.516 8.081 -37.035 1.00 0.00 O +HETATM 6534 O HOH B 432 42.060 -10.945 -3.477 1.00 0.00 O +HETATM 6535 H1 HOH B 432 -20.839 8.936 -37.320 1.00 0.00 H +HETATM 6536 H1 HOH B 432 41.282 -10.390 -3.534 1.00 0.00 H +HETATM 6537 H2 HOH B 432 -19.632 8.253 -36.713 1.00 0.00 H +HETATM 6538 H2 HOH B 432 41.821 -11.743 -3.949 1.00 0.00 H +HETATM 6539 O HOH B 433 -22.249 1.945 -25.285 1.00 0.00 O +HETATM 6540 O HOH B 433 50.192 -8.854 -0.640 1.00 0.00 O +HETATM 6541 H1 HOH B 433 -21.530 1.623 -25.827 1.00 0.00 H +HETATM 6542 H1 HOH B 433 50.941 -8.264 -0.729 1.00 0.00 H +HETATM 6543 H2 HOH B 433 -22.065 2.877 -25.170 1.00 0.00 H +HETATM 6544 H2 HOH B 433 50.470 -9.661 -1.074 1.00 0.00 H +HETATM 6545 O HOH B 434 -5.381 -11.839 -37.176 1.00 0.00 O +HETATM 6546 O HOH B 434 41.523 -0.837 -2.648 1.00 0.00 O +HETATM 6547 H1 HOH B 434 -4.463 -11.808 -36.905 1.00 0.00 H +HETATM 6548 H1 HOH B 434 40.860 -0.592 -2.003 1.00 0.00 H +HETATM 6549 H2 HOH B 434 -5.527 -12.751 -37.425 1.00 0.00 H +HETATM 6550 H2 HOH B 434 41.051 -1.373 -3.285 1.00 0.00 H +HETATM 6551 O HOH B 435 -18.569 -4.108 -38.833 1.00 0.00 O +HETATM 6552 O HOH B 435 46.161 -15.349 -2.060 1.00 0.00 O +HETATM 6553 H1 HOH B 435 -17.777 -4.544 -39.147 1.00 0.00 H +HETATM 6554 H1 HOH B 435 46.075 -14.678 -2.738 1.00 0.00 H +HETATM 6555 H2 HOH B 435 -18.754 -4.525 -37.991 1.00 0.00 H +HETATM 6556 H2 HOH B 435 47.008 -15.171 -1.652 1.00 0.00 H +HETATM 6557 O HOH B 436 -8.737 -8.535 -39.422 1.00 0.00 O +HETATM 6558 O HOH B 436 44.001 3.278 0.041 1.00 0.00 O +HETATM 6559 H1 HOH B 436 -7.917 -9.012 -39.299 1.00 0.00 H +HETATM 6560 H1 HOH B 436 44.792 3.748 -0.223 1.00 0.00 H +HETATM 6561 H2 HOH B 436 -8.908 -8.127 -38.572 1.00 0.00 H +HETATM 6562 H2 HOH B 436 43.282 3.812 -0.296 1.00 0.00 H +HETATM 6563 O HOH B 437 -10.751 -5.128 -31.889 1.00 0.00 O +HETATM 6564 O HOH B 437 43.630 -6.385 -8.858 1.00 0.00 O +HETATM 6565 H1 HOH B 437 -11.536 -4.816 -31.439 1.00 0.00 H +HETATM 6566 H1 HOH B 437 44.312 -5.771 -9.129 1.00 0.00 H +HETATM 6567 H2 HOH B 437 -10.871 -4.855 -32.798 1.00 0.00 H +HETATM 6568 H2 HOH B 437 43.554 -6.258 -7.912 1.00 0.00 H +HETATM 6569 O HOH B 438 -17.637 -9.777 -26.233 1.00 0.00 O +HETATM 6570 O HOH B 438 44.220 -0.178 -1.488 1.00 0.00 O +HETATM 6571 H1 HOH B 438 -16.701 -9.974 -26.271 1.00 0.00 H +HETATM 6572 H1 HOH B 438 43.320 -0.503 -1.523 1.00 0.00 H +HETATM 6573 H2 HOH B 438 -18.041 -10.588 -25.924 1.00 0.00 H +HETATM 6574 H2 HOH B 438 44.129 0.769 -1.380 1.00 0.00 H +HETATM 6575 O HOH B 439 -15.270 -0.456 -21.045 1.00 0.00 O +HETATM 6576 O HOH B 439 44.134 9.364 -8.425 1.00 0.00 O +HETATM 6577 H1 HOH B 439 -14.505 -0.790 -21.515 1.00 0.00 H +HETATM 6578 H1 HOH B 439 44.888 9.630 -8.952 1.00 0.00 H +HETATM 6579 H2 HOH B 439 -15.025 0.434 -20.790 1.00 0.00 H +HETATM 6580 H2 HOH B 439 44.290 9.760 -7.568 1.00 0.00 H +HETATM 6581 O HOH B 440 -15.484 0.230 -41.546 1.00 0.00 O +HETATM 6582 O HOH B 440 39.666 7.070 -3.192 1.00 0.00 O +HETATM 6583 H1 HOH B 440 -16.089 -0.408 -41.168 1.00 0.00 H +HETATM 6584 H1 HOH B 440 40.601 6.862 -3.190 1.00 0.00 H +HETATM 6585 H2 HOH B 440 -15.600 1.016 -41.012 1.00 0.00 H +HETATM 6586 H2 HOH B 440 39.628 8.001 -3.410 1.00 0.00 H +HETATM 6587 O HOH B 441 -10.928 -19.622 -38.020 1.00 0.00 O +HETATM 6588 O HOH B 441 45.278 -8.344 -5.269 1.00 0.00 O +HETATM 6589 H1 HOH B 441 -10.111 -19.643 -37.523 1.00 0.00 H +HETATM 6590 H1 HOH B 441 46.032 -7.908 -4.872 1.00 0.00 H +HETATM 6591 H2 HOH B 441 -10.654 -19.676 -38.936 1.00 0.00 H +HETATM 6592 H2 HOH B 441 44.906 -8.872 -4.563 1.00 0.00 H +HETATM 6593 O HOH B 442 -16.241 -2.864 -33.461 1.00 0.00 O +HETATM 6594 O HOH B 442 52.035 -16.557 5.903 1.00 0.00 O +HETATM 6595 H1 HOH B 442 -16.260 -1.946 -33.734 1.00 0.00 H +HETATM 6596 H1 HOH B 442 52.738 -15.907 5.900 1.00 0.00 H +HETATM 6597 H2 HOH B 442 -16.375 -2.835 -32.514 1.00 0.00 H +HETATM 6598 H2 HOH B 442 51.825 -16.679 6.829 1.00 0.00 H +HETATM 6599 O HOH B 443 -12.511 -11.315 -42.327 1.00 0.00 O +HETATM 6600 O HOH B 443 47.273 -12.059 10.462 1.00 0.00 O +HETATM 6601 H1 HOH B 443 -12.899 -10.484 -42.599 1.00 0.00 H +HETATM 6602 H1 HOH B 443 47.548 -12.692 11.126 1.00 0.00 H +HETATM 6603 H2 HOH B 443 -11.567 -11.160 -42.353 1.00 0.00 H +HETATM 6604 H2 HOH B 443 47.559 -11.213 10.806 1.00 0.00 H +HETATM 6605 O HOH B 444 -10.317 0.520 -23.280 1.00 0.00 O +HETATM 6606 O HOH B 444 43.452 -10.481 -11.243 1.00 0.00 O +HETATM 6607 H1 HOH B 444 -11.190 0.334 -22.936 1.00 0.00 H +HETATM 6608 H1 HOH B 444 44.327 -10.791 -11.011 1.00 0.00 H +HETATM 6609 H2 HOH B 444 -10.258 -0.005 -24.079 1.00 0.00 H +HETATM 6610 H2 HOH B 444 42.998 -10.392 -10.405 1.00 0.00 H +HETATM 6611 O HOH B 445 -15.590 -5.359 -32.633 1.00 0.00 O +HETATM 6612 O HOH B 445 43.095 -10.632 13.344 1.00 0.00 O +HETATM 6613 H1 HOH B 445 -16.473 -5.514 -32.296 1.00 0.00 H +HETATM 6614 H1 HOH B 445 42.707 -10.035 13.984 1.00 0.00 H +HETATM 6615 H2 HOH B 445 -15.642 -4.500 -33.053 1.00 0.00 H +HETATM 6616 H2 HOH B 445 43.497 -10.058 12.693 1.00 0.00 H +HETATM 6617 O HOH B 446 1.404 -4.609 -27.550 1.00 0.00 O +HETATM 6618 O HOH B 446 49.116 -11.826 4.637 1.00 0.00 O +HETATM 6619 H1 HOH B 446 2.223 -4.734 -28.029 1.00 0.00 H +HETATM 6620 H1 HOH B 446 48.200 -11.713 4.893 1.00 0.00 H +HETATM 6621 H2 HOH B 446 1.459 -5.222 -26.817 1.00 0.00 H +HETATM 6622 H2 HOH B 446 49.346 -11.006 4.200 1.00 0.00 H +HETATM 6623 O HOH B 447 -9.640 -15.156 -36.409 1.00 0.00 O +HETATM 6624 O HOH B 447 41.020 -10.349 8.399 1.00 0.00 O +HETATM 6625 H1 HOH B 447 -9.084 -15.932 -36.478 1.00 0.00 H +HETATM 6626 H1 HOH B 447 40.116 -10.102 8.593 1.00 0.00 H +HETATM 6627 H2 HOH B 447 -9.104 -14.517 -35.939 1.00 0.00 H +HETATM 6628 H2 HOH B 447 41.510 -9.529 8.454 1.00 0.00 H +HETATM 6629 O HOH B 448 -9.631 -1.812 -14.303 1.00 0.00 O +HETATM 6630 O HOH B 448 51.327 -6.540 8.364 1.00 0.00 O +HETATM 6631 H1 HOH B 448 -9.348 -0.937 -14.572 1.00 0.00 H +HETATM 6632 H1 HOH B 448 50.557 -5.974 8.308 1.00 0.00 H +HETATM 6633 H2 HOH B 448 -9.111 -2.003 -13.523 1.00 0.00 H +HETATM 6634 H2 HOH B 448 51.373 -6.792 9.286 1.00 0.00 H +HETATM 6635 O HOH B 449 -9.570 -4.693 -26.284 1.00 0.00 O +HETATM 6636 O HOH B 449 41.004 -14.335 -8.605 1.00 0.00 O +HETATM 6637 H1 HOH B 449 -9.459 -3.885 -26.785 1.00 0.00 H +HETATM 6638 H1 HOH B 449 41.566 -13.593 -8.828 1.00 0.00 H +HETATM 6639 H2 HOH B 449 -8.699 -4.880 -25.934 1.00 0.00 H +HETATM 6640 H2 HOH B 449 40.755 -14.182 -7.693 1.00 0.00 H +HETATM 6641 O HOH B 450 -16.644 -6.934 -16.377 1.00 0.00 O +HETATM 6642 O HOH B 450 51.827 -7.402 11.182 1.00 0.00 O +HETATM 6643 H1 HOH B 450 -16.872 -7.451 -15.604 1.00 0.00 H +HETATM 6644 H1 HOH B 450 52.580 -7.805 11.614 1.00 0.00 H +HETATM 6645 H2 HOH B 450 -15.946 -6.351 -16.080 1.00 0.00 H +HETATM 6646 H2 HOH B 450 51.136 -8.063 11.238 1.00 0.00 H +HETATM 6647 O HOH B 451 -5.566 -1.541 -13.603 1.00 0.00 O +HETATM 6648 O HOH B 451 43.508 5.842 10.566 1.00 0.00 O +HETATM 6649 H1 HOH B 451 -5.198 -2.423 -13.654 1.00 0.00 H +HETATM 6650 H1 HOH B 451 44.157 6.044 9.892 1.00 0.00 H +HETATM 6651 H2 HOH B 451 -4.874 -0.972 -13.940 1.00 0.00 H +HETATM 6652 H2 HOH B 451 42.701 5.675 10.079 1.00 0.00 H +HETATM 6653 O HOH B 452 3.081 -7.705 -30.494 1.00 0.00 O +HETATM 6654 O HOH B 452 50.604 -5.021 10.810 1.00 0.00 O +HETATM 6655 H1 HOH B 452 2.596 -8.525 -30.407 1.00 0.00 H +HETATM 6656 H1 HOH B 452 51.259 -4.467 10.385 1.00 0.00 H +HETATM 6657 H2 HOH B 452 3.944 -7.969 -30.813 1.00 0.00 H +HETATM 6658 H2 HOH B 452 51.115 -5.688 11.268 1.00 0.00 H +HETATM 6659 O HOH B 453 -4.568 -9.233 -34.326 1.00 0.00 O +HETATM 6660 O HOH B 453 52.687 -15.895 -9.451 1.00 0.00 O +HETATM 6661 H1 HOH B 453 -3.665 -8.924 -34.404 1.00 0.00 H +HETATM 6662 H1 HOH B 453 52.951 -16.758 -9.132 1.00 0.00 H +HETATM 6663 H2 HOH B 453 -5.083 -8.597 -34.823 1.00 0.00 H +HETATM 6664 H2 HOH B 453 51.961 -16.073 -10.050 1.00 0.00 H +HETATM 6665 O HOH B 454 -10.696 -8.146 -34.834 1.00 0.00 O +HETATM 6666 O HOH B 454 47.771 -7.136 10.336 1.00 0.00 O +HETATM 6667 H1 HOH B 454 -11.414 -7.739 -34.348 1.00 0.00 H +HETATM 6668 H1 HOH B 454 48.424 -7.029 9.644 1.00 0.00 H +HETATM 6669 H2 HOH B 454 -10.981 -9.049 -34.971 1.00 0.00 H +HETATM 6670 H2 HOH B 454 47.456 -6.249 10.508 1.00 0.00 H +HETATM 6671 O HOH B 455 -19.940 -20.216 -33.993 1.00 0.00 O +HETATM 6672 O HOH B 455 44.928 -15.437 3.534 1.00 0.00 O +HETATM 6673 H1 HOH B 455 -19.418 -19.857 -33.276 1.00 0.00 H +HETATM 6674 H1 HOH B 455 44.106 -15.420 3.044 1.00 0.00 H +HETATM 6675 H2 HOH B 455 -20.664 -19.598 -34.096 1.00 0.00 H +HETATM 6676 H2 HOH B 455 44.659 -15.476 4.452 1.00 0.00 H +HETATM 6677 O HOH B 456 -21.174 -4.899 -35.150 1.00 0.00 O +HETATM 6678 O HOH B 456 45.913 -10.299 -0.547 1.00 0.00 O +HETATM 6679 H1 HOH B 456 -21.772 -4.772 -35.886 1.00 0.00 H +HETATM 6680 H1 HOH B 456 46.469 -11.071 -0.655 1.00 0.00 H +HETATM 6681 H2 HOH B 456 -21.646 -5.479 -34.554 1.00 0.00 H +HETATM 6682 H2 HOH B 456 45.811 -10.208 0.401 1.00 0.00 H +HETATM 6683 O HOH B 457 -10.880 -9.938 -27.724 1.00 0.00 O +HETATM 6684 O HOH B 457 47.148 -9.531 11.488 1.00 0.00 O +HETATM 6685 H1 HOH B 457 -10.254 -9.224 -27.604 1.00 0.00 H +HETATM 6686 H1 HOH B 457 47.403 -8.698 11.090 1.00 0.00 H +HETATM 6687 H2 HOH B 457 -10.361 -10.651 -28.099 1.00 0.00 H +HETATM 6688 H2 HOH B 457 46.382 -9.811 10.987 1.00 0.00 H +HETATM 6689 O HOH B 458 4.430 -13.434 -28.028 1.00 0.00 O +HETATM 6690 O HOH B 458 48.460 -14.090 12.711 1.00 0.00 O +HETATM 6691 H1 HOH B 458 4.223 -13.846 -28.866 1.00 0.00 H +HETATM 6692 H1 HOH B 458 47.850 -13.386 12.929 1.00 0.00 H +HETATM 6693 H2 HOH B 458 3.606 -13.035 -27.747 1.00 0.00 H +HETATM 6694 H2 HOH B 458 47.918 -14.754 12.285 1.00 0.00 H +HETATM 6695 O HOH B 459 -18.021 -7.656 -22.343 1.00 0.00 O +HETATM 6696 O HOH B 459 51.524 -0.779 11.721 1.00 0.00 O +HETATM 6697 H1 HOH B 459 -18.608 -7.550 -23.092 1.00 0.00 H +HETATM 6698 H1 HOH B 459 51.216 -1.348 12.426 1.00 0.00 H +HETATM 6699 H2 HOH B 459 -17.564 -6.818 -22.276 1.00 0.00 H +HETATM 6700 H2 HOH B 459 52.478 -0.796 11.798 1.00 0.00 H +HETATM 6701 O HOH B 460 -22.178 -17.753 -28.125 1.00 0.00 O +HETATM 6702 O HOH B 460 47.938 -2.348 5.330 1.00 0.00 O +HETATM 6703 H1 HOH B 460 -22.386 -18.171 -28.961 1.00 0.00 H +HETATM 6704 H1 HOH B 460 47.228 -2.399 4.690 1.00 0.00 H +HETATM 6705 H2 HOH B 460 -21.613 -17.016 -28.360 1.00 0.00 H +HETATM 6706 H2 HOH B 460 48.588 -1.776 4.922 1.00 0.00 H +HETATM 6707 O HOH B 461 -4.018 -18.994 -28.751 1.00 0.00 O +HETATM 6708 O HOH B 461 38.671 -7.313 12.464 1.00 0.00 O +HETATM 6709 H1 HOH B 461 -3.127 -19.121 -29.077 1.00 0.00 H +HETATM 6710 H1 HOH B 461 39.163 -7.461 11.657 1.00 0.00 H +HETATM 6711 H2 HOH B 461 -4.044 -18.077 -28.476 1.00 0.00 H +HETATM 6712 H2 HOH B 461 38.360 -8.182 12.719 1.00 0.00 H +HETATM 6713 O HOH B 462 -11.419 -1.995 -38.434 1.00 0.00 O +HETATM 6714 O HOH B 462 50.308 9.053 13.556 1.00 0.00 O +HETATM 6715 H1 HOH B 462 -11.546 -1.708 -37.530 1.00 0.00 H +HETATM 6716 H1 HOH B 462 51.001 9.586 13.165 1.00 0.00 H +HETATM 6717 H2 HOH B 462 -10.486 -1.859 -38.600 1.00 0.00 H +HETATM 6718 H2 HOH B 462 49.966 9.591 14.270 1.00 0.00 H +HETATM 6719 O HOH B 463 -13.164 -6.955 -33.514 1.00 0.00 O +HETATM 6720 O HOH B 463 41.302 3.434 -13.063 1.00 0.00 O +HETATM 6721 H1 HOH B 463 -12.879 -7.000 -32.602 1.00 0.00 H +HETATM 6722 H1 HOH B 463 41.723 3.683 -12.240 1.00 0.00 H +HETATM 6723 H2 HOH B 463 -13.903 -6.347 -33.505 1.00 0.00 H +HETATM 6724 H2 HOH B 463 42.012 3.079 -13.597 1.00 0.00 H +HETATM 6725 O HOH B 464 -19.083 -3.589 -41.901 1.00 0.00 O +HETATM 6726 O HOH B 464 38.656 -1.918 -11.712 1.00 0.00 O +HETATM 6727 H1 HOH B 464 -18.174 -3.785 -41.672 1.00 0.00 H +HETATM 6728 H1 HOH B 464 38.785 -0.970 -11.683 1.00 0.00 H +HETATM 6729 H2 HOH B 464 -19.277 -4.175 -42.632 1.00 0.00 H +HETATM 6730 H2 HOH B 464 39.501 -2.267 -11.993 1.00 0.00 H +HETATM 6731 O HOH B 465 -18.411 -18.890 -32.306 1.00 0.00 O +HETATM 6732 O HOH B 465 41.292 -12.011 5.107 1.00 0.00 O +HETATM 6733 H1 HOH B 465 -17.663 -18.295 -32.262 1.00 0.00 H +HETATM 6734 H1 HOH B 465 41.891 -12.307 5.793 1.00 0.00 H +HETATM 6735 H2 HOH B 465 -19.170 -18.336 -32.122 1.00 0.00 H +HETATM 6736 H2 HOH B 465 40.817 -12.800 4.847 1.00 0.00 H +HETATM 6737 O HOH B 466 -10.335 -10.884 -33.113 1.00 0.00 O +HETATM 6738 O HOH B 466 41.539 -13.922 10.031 1.00 0.00 O +HETATM 6739 H1 HOH B 466 -11.286 -10.958 -33.195 1.00 0.00 H +HETATM 6740 H1 HOH B 466 41.492 -14.878 10.016 1.00 0.00 H +HETATM 6741 H2 HOH B 466 -9.995 -11.667 -33.547 1.00 0.00 H +HETATM 6742 H2 HOH B 466 40.886 -13.639 9.392 1.00 0.00 H +HETATM 6743 O HOH B 467 -10.531 -4.193 -23.230 1.00 0.00 O +HETATM 6744 O HOH B 467 39.183 -7.404 -9.870 1.00 0.00 O +HETATM 6745 H1 HOH B 467 -10.989 -4.580 -23.976 1.00 0.00 H +HETATM 6746 H1 HOH B 467 38.350 -7.772 -9.573 1.00 0.00 H +HETATM 6747 H2 HOH B 467 -10.219 -3.347 -23.554 1.00 0.00 H +HETATM 6748 H2 HOH B 467 39.090 -6.461 -9.734 1.00 0.00 H +HETATM 6749 O HOH B 468 -6.446 -6.291 -29.005 1.00 0.00 O +HETATM 6750 O HOH B 468 47.708 -17.898 12.510 1.00 0.00 O +HETATM 6751 H1 HOH B 468 -7.399 -6.271 -28.925 1.00 0.00 H +HETATM 6752 H1 HOH B 468 47.523 -17.844 13.447 1.00 0.00 H +HETATM 6753 H2 HOH B 468 -6.127 -6.042 -28.137 1.00 0.00 H +HETATM 6754 H2 HOH B 468 47.303 -17.114 12.139 1.00 0.00 H +HETATM 6755 O HOH B 469 -6.408 -15.408 -42.811 1.00 0.00 O +HETATM 6756 O HOH B 469 39.101 -10.583 14.002 1.00 0.00 O +HETATM 6757 H1 HOH B 469 -7.320 -15.140 -42.695 1.00 0.00 H +HETATM 6758 H1 HOH B 469 39.337 -11.469 13.728 1.00 0.00 H +HETATM 6759 H2 HOH B 469 -6.174 -15.827 -41.982 1.00 0.00 H +HETATM 6760 H2 HOH B 469 39.726 -10.371 14.695 1.00 0.00 H +HETATM 6761 O HOH B 470 -18.290 -8.430 -40.019 1.00 0.00 O +HETATM 6762 O HOH B 470 44.778 9.503 9.359 1.00 0.00 O +HETATM 6763 H1 HOH B 470 -19.110 -7.937 -40.056 1.00 0.00 H +HETATM 6764 H1 HOH B 470 45.563 10.048 9.409 1.00 0.00 H +HETATM 6765 H2 HOH B 470 -17.652 -7.808 -39.670 1.00 0.00 H +HETATM 6766 H2 HOH B 470 44.796 9.136 8.475 1.00 0.00 H +HETATM 6767 O HOH B 471 -3.587 -8.226 -25.544 1.00 0.00 O +HETATM 6768 O HOH B 471 45.918 -3.264 13.091 1.00 0.00 O +HETATM 6769 H1 HOH B 471 -3.041 -8.939 -25.875 1.00 0.00 H +HETATM 6770 H1 HOH B 471 46.241 -3.802 12.367 1.00 0.00 H +HETATM 6771 H2 HOH B 471 -3.461 -7.515 -26.173 1.00 0.00 H +HETATM 6772 H2 HOH B 471 46.163 -2.370 12.853 1.00 0.00 H +HETATM 6773 O HOH B 472 -8.276 -9.439 -33.563 1.00 0.00 O +HETATM 6774 O HOH B 472 41.324 -13.625 14.820 1.00 0.00 O +HETATM 6775 H1 HOH B 472 -9.065 -9.828 -33.186 1.00 0.00 H +HETATM 6776 H1 HOH B 472 41.901 -13.402 14.090 1.00 0.00 H +HETATM 6777 H2 HOH B 472 -8.039 -10.024 -34.282 1.00 0.00 H +HETATM 6778 H2 HOH B 472 41.858 -13.479 15.601 1.00 0.00 H +HETATM 6779 O HOH B 473 -12.492 -8.245 -40.005 1.00 0.00 O +HETATM 6780 O HOH B 473 44.651 -10.086 10.258 1.00 0.00 O +HETATM 6781 H1 HOH B 473 -12.776 -8.223 -39.092 1.00 0.00 H +HETATM 6782 H1 HOH B 473 43.993 -9.493 10.621 1.00 0.00 H +HETATM 6783 H2 HOH B 473 -12.088 -9.106 -40.111 1.00 0.00 H +HETATM 6784 H2 HOH B 473 44.165 -10.882 10.042 1.00 0.00 H +HETATM 6785 O HOH B 474 -13.769 -2.009 -30.827 1.00 0.00 O +HETATM 6786 O HOH B 474 38.264 -10.998 -0.490 1.00 0.00 O +HETATM 6787 H1 HOH B 474 -14.701 -2.172 -30.684 1.00 0.00 H +HETATM 6788 H1 HOH B 474 37.753 -10.377 0.028 1.00 0.00 H +HETATM 6789 H2 HOH B 474 -13.688 -1.055 -30.822 1.00 0.00 H +HETATM 6790 H2 HOH B 474 37.612 -11.579 -0.880 1.00 0.00 H +HETATM 6791 O HOH B 475 -7.570 0.381 -27.176 1.00 0.00 O +HETATM 6792 O HOH B 475 45.748 -18.423 -9.733 1.00 0.00 O +HETATM 6793 H1 HOH B 475 -6.831 -0.213 -27.307 1.00 0.00 H +HETATM 6794 H1 HOH B 475 45.198 -18.352 -10.514 1.00 0.00 H +HETATM 6795 H2 HOH B 475 -7.652 0.850 -28.007 1.00 0.00 H +HETATM 6796 H2 HOH B 475 46.602 -18.092 -10.011 1.00 0.00 H +HETATM 6797 O HOH B 476 -17.990 -16.308 -36.867 1.00 0.00 O +HETATM 6798 O HOH B 476 51.185 5.364 13.141 1.00 0.00 O +HETATM 6799 H1 HOH B 476 -17.548 -16.025 -36.067 1.00 0.00 H +HETATM 6800 H1 HOH B 476 50.450 4.811 12.877 1.00 0.00 H +HETATM 6801 H2 HOH B 476 -17.595 -15.778 -37.560 1.00 0.00 H +HETATM 6802 H2 HOH B 476 51.718 5.448 12.350 1.00 0.00 H +HETATM 6803 O HOH B 477 -6.550 -9.515 -18.431 1.00 0.00 O +HETATM 6804 O HOH B 477 42.783 -13.046 12.396 1.00 0.00 O +HETATM 6805 H1 HOH B 477 -7.321 -9.978 -18.759 1.00 0.00 H +HETATM 6806 H1 HOH B 477 42.302 -13.160 11.577 1.00 0.00 H +HETATM 6807 H2 HOH B 477 -5.813 -9.931 -18.877 1.00 0.00 H +HETATM 6808 H2 HOH B 477 42.902 -12.100 12.475 1.00 0.00 H +HETATM 6809 O HOH B 478 -3.379 -3.369 -41.659 1.00 0.00 O +HETATM 6810 O HOH B 478 49.939 -9.366 11.855 1.00 0.00 O +HETATM 6811 H1 HOH B 478 -3.022 -2.495 -41.818 1.00 0.00 H +HETATM 6812 H1 HOH B 478 49.101 -9.500 11.413 1.00 0.00 H +HETATM 6813 H2 HOH B 478 -3.967 -3.256 -40.913 1.00 0.00 H +HETATM 6814 H2 HOH B 478 50.238 -10.248 12.075 1.00 0.00 H +HETATM 6815 O HOH B 479 2.781 -7.099 -26.615 1.00 0.00 O +HETATM 6816 O HOH B 479 40.785 -8.717 1.973 1.00 0.00 O +HETATM 6817 H1 HOH B 479 3.129 -7.685 -25.943 1.00 0.00 H +HETATM 6818 H1 HOH B 479 40.021 -9.137 2.367 1.00 0.00 H +HETATM 6819 H2 HOH B 479 2.099 -7.611 -27.050 1.00 0.00 H +HETATM 6820 H2 HOH B 479 41.535 -9.163 2.368 1.00 0.00 H +HETATM 6821 O HOH B 480 4.110 -9.251 -33.504 1.00 0.00 O +HETATM 6822 O HOH B 480 51.933 -2.340 5.505 1.00 0.00 O +HETATM 6823 H1 HOH B 480 4.524 -9.011 -32.675 1.00 0.00 H +HETATM 6824 H1 HOH B 480 52.098 -1.652 4.859 1.00 0.00 H +HETATM 6825 H2 HOH B 480 4.530 -8.688 -34.154 1.00 0.00 H +HETATM 6826 H2 HOH B 480 52.295 -3.132 5.109 1.00 0.00 H +HETATM 6827 O HOH B 481 -9.473 6.383 -34.278 1.00 0.00 O +HETATM 6828 O HOH B 481 47.051 -18.772 9.219 1.00 0.00 O +HETATM 6829 H1 HOH B 481 -9.536 6.639 -33.357 1.00 0.00 H +HETATM 6830 H1 HOH B 481 47.426 -18.891 10.092 1.00 0.00 H +HETATM 6831 H2 HOH B 481 -9.525 5.427 -34.265 1.00 0.00 H +HETATM 6832 H2 HOH B 481 47.801 -18.566 8.661 1.00 0.00 H +HETATM 6833 O HOH B 482 -17.940 -10.945 -33.477 1.00 0.00 O +HETATM 6834 O HOH B 482 40.002 -18.151 9.447 1.00 0.00 O +HETATM 6835 H1 HOH B 482 -18.718 -10.390 -33.534 1.00 0.00 H +HETATM 6836 H1 HOH B 482 40.673 -17.599 9.850 1.00 0.00 H +HETATM 6837 H2 HOH B 482 -18.179 -11.743 -33.949 1.00 0.00 H +HETATM 6838 H2 HOH B 482 39.382 -17.532 9.063 1.00 0.00 H +HETATM 6839 O HOH B 483 -6.398 -9.990 -38.805 1.00 0.00 O +HETATM 6840 O HOH B 483 43.430 -3.642 -6.081 1.00 0.00 O +HETATM 6841 H1 HOH B 483 -5.808 -9.246 -38.680 1.00 0.00 H +HETATM 6842 H1 HOH B 483 43.243 -4.572 -5.956 1.00 0.00 H +HETATM 6843 H2 HOH B 483 -6.146 -10.613 -38.124 1.00 0.00 H +HETATM 6844 H2 HOH B 483 43.461 -3.281 -5.195 1.00 0.00 H +HETATM 6845 O HOH B 484 -9.808 -8.854 -30.640 1.00 0.00 O +HETATM 6846 O HOH B 484 45.174 -5.341 14.846 1.00 0.00 O +HETATM 6847 H1 HOH B 484 -9.059 -8.264 -30.729 1.00 0.00 H +HETATM 6848 H1 HOH B 484 45.597 -4.576 14.455 1.00 0.00 H +HETATM 6849 H2 HOH B 484 -9.530 -9.661 -31.074 1.00 0.00 H +HETATM 6850 H2 HOH B 484 44.688 -4.991 15.593 1.00 0.00 H +HETATM 6851 O HOH B 485 -18.477 -0.837 -32.648 1.00 0.00 O +HETATM 6852 O HOH B 485 37.403 -19.560 15.791 1.00 0.00 O +HETATM 6853 H1 HOH B 485 -19.140 -0.592 -32.003 1.00 0.00 H +HETATM 6854 H1 HOH B 485 38.203 -19.114 16.069 1.00 0.00 H +HETATM 6855 H2 HOH B 485 -18.949 -1.373 -33.285 1.00 0.00 H +HETATM 6856 H2 HOH B 485 36.736 -18.873 15.783 1.00 0.00 H +HETATM 6857 O HOH B 486 -13.839 -15.349 -32.060 1.00 0.00 O +HETATM 6858 O HOH B 486 48.359 -7.972 5.813 1.00 0.00 O +HETATM 6859 H1 HOH B 486 -13.925 -14.678 -32.738 1.00 0.00 H +HETATM 6860 H1 HOH B 486 47.857 -8.762 5.616 1.00 0.00 H +HETATM 6861 H2 HOH B 486 -12.992 -15.171 -31.652 1.00 0.00 H +HETATM 6862 H2 HOH B 486 48.280 -7.435 5.024 1.00 0.00 H +HETATM 6863 O HOH B 487 -15.999 3.278 -29.959 1.00 0.00 O +HETATM 6864 O HOH B 487 38.667 7.770 15.425 1.00 0.00 O +HETATM 6865 H1 HOH B 487 -15.208 3.748 -30.223 1.00 0.00 H +HETATM 6866 H1 HOH B 487 38.894 7.576 14.515 1.00 0.00 H +HETATM 6867 H2 HOH B 487 -16.718 3.812 -30.296 1.00 0.00 H +HETATM 6868 H2 HOH B 487 38.533 8.717 15.442 1.00 0.00 H +HETATM 6869 O HOH B 488 -16.370 -6.385 -38.858 1.00 0.00 O +HETATM 6870 O HOH B 488 44.451 -0.907 15.728 1.00 0.00 O +HETATM 6871 H1 HOH B 488 -15.688 -5.771 -39.129 1.00 0.00 H +HETATM 6872 H1 HOH B 488 44.688 -1.421 16.500 1.00 0.00 H +HETATM 6873 H2 HOH B 488 -16.446 -6.258 -37.912 1.00 0.00 H +HETATM 6874 H2 HOH B 488 43.856 -0.235 16.060 1.00 0.00 H +HETATM 6875 O HOH B 489 -15.780 -0.178 -31.488 1.00 0.00 O +HETATM 6876 O HOH B 489 46.440 -15.676 11.561 1.00 0.00 O +HETATM 6877 H1 HOH B 489 -16.680 -0.503 -31.523 1.00 0.00 H +HETATM 6878 H1 HOH B 489 45.541 -15.613 11.884 1.00 0.00 H +HETATM 6879 H2 HOH B 489 -15.871 0.769 -31.380 1.00 0.00 H +HETATM 6880 H2 HOH B 489 46.350 -15.722 10.609 1.00 0.00 H +HETATM 6881 O HOH B 490 -15.866 9.364 -38.425 1.00 0.00 O +HETATM 6882 O HOH B 490 43.787 -8.778 16.372 1.00 0.00 O +HETATM 6883 H1 HOH B 490 -15.112 9.630 -38.952 1.00 0.00 H +HETATM 6884 H1 HOH B 490 44.735 -8.648 16.380 1.00 0.00 H +HETATM 6885 H2 HOH B 490 -15.710 9.760 -37.568 1.00 0.00 H +HETATM 6886 H2 HOH B 490 43.618 -9.364 17.110 1.00 0.00 H +HETATM 6887 O HOH B 491 -20.334 7.070 -33.192 1.00 0.00 O +HETATM 6888 O HOH B 491 43.039 -11.939 9.394 1.00 0.00 O +HETATM 6889 H1 HOH B 491 -19.399 6.862 -33.190 1.00 0.00 H +HETATM 6890 H1 HOH B 491 42.632 -12.797 9.512 1.00 0.00 H +HETATM 6891 H2 HOH B 491 -20.372 8.001 -33.410 1.00 0.00 H +HETATM 6892 H2 HOH B 491 42.526 -11.523 8.701 1.00 0.00 H +HETATM 6893 O HOH B 492 -6.515 -14.389 -36.825 1.00 0.00 O +HETATM 6894 O HOH B 492 41.587 -17.700 16.507 1.00 0.00 O +HETATM 6895 H1 HOH B 492 -5.598 -14.574 -37.027 1.00 0.00 H +HETATM 6896 H1 HOH B 492 41.031 -17.772 17.282 1.00 0.00 H +HETATM 6897 H2 HOH B 492 -7.004 -14.779 -37.549 1.00 0.00 H +HETATM 6898 H2 HOH B 492 41.103 -18.158 15.820 1.00 0.00 H +HETATM 6899 O HOH B 493 0.449 -12.756 -34.535 1.00 0.00 O +HETATM 6900 O HOH B 493 48.662 -5.784 -9.904 1.00 0.00 O +HETATM 6901 H1 HOH B 493 0.559 -13.455 -35.180 1.00 0.00 H +HETATM 6902 H1 HOH B 493 49.058 -5.509 -10.730 1.00 0.00 H +HETATM 6903 H2 HOH B 493 1.127 -12.118 -34.755 1.00 0.00 H +HETATM 6904 H2 HOH B 493 48.230 -6.613 -10.109 1.00 0.00 H +HETATM 6905 O HOH B 494 -14.722 -8.344 -35.269 1.00 0.00 O +HETATM 6906 O HOH B 494 50.286 -18.542 11.183 1.00 0.00 O +HETATM 6907 H1 HOH B 494 -13.968 -7.908 -34.872 1.00 0.00 H +HETATM 6908 H1 HOH B 494 50.927 -18.635 11.888 1.00 0.00 H +HETATM 6909 H2 HOH B 494 -15.094 -8.872 -34.563 1.00 0.00 H +HETATM 6910 H2 HOH B 494 49.519 -18.156 11.606 1.00 0.00 H +HETATM 6911 O HOH B 495 -6.531 -8.853 -22.072 1.00 0.00 O +HETATM 6912 O HOH B 495 44.848 -9.354 7.656 1.00 0.00 O +HETATM 6913 H1 HOH B 495 -6.794 -9.689 -21.688 1.00 0.00 H +HETATM 6914 H1 HOH B 495 43.924 -9.197 7.462 1.00 0.00 H +HETATM 6915 H2 HOH B 495 -7.348 -8.363 -22.165 1.00 0.00 H +HETATM 6916 H2 HOH B 495 44.856 -9.642 8.569 1.00 0.00 H +HETATM 6917 O HOH B 496 -7.965 -16.557 -24.097 1.00 0.00 O +HETATM 6918 O HOH B 496 43.817 -3.033 10.445 1.00 0.00 O +HETATM 6919 H1 HOH B 496 -7.262 -15.907 -24.100 1.00 0.00 H +HETATM 6920 H1 HOH B 496 44.697 -3.118 10.811 1.00 0.00 H +HETATM 6921 H2 HOH B 496 -8.175 -16.679 -23.171 1.00 0.00 H +HETATM 6922 H2 HOH B 496 43.603 -2.105 10.546 1.00 0.00 H +HETATM 6923 O HOH B 497 -12.727 -12.059 -19.538 1.00 0.00 O +HETATM 6924 O HOH B 497 42.839 -12.180 -7.759 1.00 0.00 O +HETATM 6925 H1 HOH B 497 -12.452 -12.692 -18.874 1.00 0.00 H +HETATM 6926 H1 HOH B 497 42.270 -11.428 -7.594 1.00 0.00 H +HETATM 6927 H2 HOH B 497 -12.441 -11.213 -19.194 1.00 0.00 H +HETATM 6928 H2 HOH B 497 43.597 -12.037 -7.193 1.00 0.00 H +HETATM 6929 O HOH B 498 -6.033 -11.550 -26.129 1.00 0.00 O +HETATM 6930 O HOH B 498 40.523 -1.333 -6.654 1.00 0.00 O +HETATM 6931 H1 HOH B 498 -6.177 -10.735 -25.648 1.00 0.00 H +HETATM 6932 H1 HOH B 498 40.920 -0.488 -6.441 1.00 0.00 H +HETATM 6933 H2 HOH B 498 -5.117 -11.770 -25.960 1.00 0.00 H +HETATM 6934 H2 HOH B 498 41.037 -1.660 -7.392 1.00 0.00 H +HETATM 6935 O HOH B 499 -16.548 -10.481 -41.243 1.00 0.00 O +HETATM 6936 O HOH B 499 42.537 -15.616 2.326 1.00 0.00 O +HETATM 6937 H1 HOH B 499 -15.673 -10.791 -41.011 1.00 0.00 H +HETATM 6938 H1 HOH B 499 42.055 -15.064 1.711 1.00 0.00 H +HETATM 6939 H2 HOH B 499 -17.002 -10.392 -40.405 1.00 0.00 H +HETATM 6940 H2 HOH B 499 41.910 -15.801 3.025 1.00 0.00 H +HETATM 6941 O HOH B 500 -16.905 -10.632 -16.656 1.00 0.00 O +HETATM 6942 O HOH B 500 50.879 -11.907 12.188 1.00 0.00 O +HETATM 6943 H1 HOH B 500 -17.293 -10.035 -16.016 1.00 0.00 H +HETATM 6944 H1 HOH B 500 50.165 -12.540 12.259 1.00 0.00 H +HETATM 6945 H2 HOH B 500 -16.503 -10.058 -17.307 1.00 0.00 H +HETATM 6946 H2 HOH B 500 51.350 -11.982 13.018 1.00 0.00 H +HETATM 6947 O HOH B 501 -10.884 -11.826 -25.363 1.00 0.00 O +HETATM 6948 O HOH B 501 51.780 -3.351 -6.232 1.00 0.00 O +HETATM 6949 H1 HOH B 501 -11.800 -11.713 -25.107 1.00 0.00 H +HETATM 6950 H1 HOH B 501 51.075 -3.645 -6.810 1.00 0.00 H +HETATM 6951 H2 HOH B 501 -10.654 -11.006 -25.800 1.00 0.00 H +HETATM 6952 H2 HOH B 501 51.338 -3.109 -5.418 1.00 0.00 H +HETATM 6953 O HOH B 502 2.761 -6.696 -36.569 1.00 0.00 O +HETATM 6954 O HOH B 502 37.245 -10.525 12.061 1.00 0.00 O +HETATM 6955 H1 HOH B 502 1.841 -6.462 -36.691 1.00 0.00 H +HETATM 6956 H1 HOH B 502 37.954 -10.649 12.692 1.00 0.00 H +HETATM 6957 H2 HOH B 502 3.159 -5.912 -36.191 1.00 0.00 H +HETATM 6958 H2 HOH B 502 37.681 -10.218 11.267 1.00 0.00 H +HETATM 6959 O HOH B 503 -18.980 -10.349 -21.601 1.00 0.00 O +HETATM 6960 O HOH B 503 51.071 -20.025 0.084 1.00 0.00 O +HETATM 6961 H1 HOH B 503 -19.884 -10.102 -21.407 1.00 0.00 H +HETATM 6962 H1 HOH B 503 51.736 -20.675 0.313 1.00 0.00 H +HETATM 6963 H2 HOH B 503 -18.490 -9.529 -21.546 1.00 0.00 H +HETATM 6964 H2 HOH B 503 51.216 -19.306 0.698 1.00 0.00 H +HETATM 6965 O HOH B 504 -8.673 -6.540 -21.636 1.00 0.00 O +HETATM 6966 O HOH B 504 50.024 -1.991 -2.405 1.00 0.00 O +HETATM 6967 H1 HOH B 504 -9.443 -5.974 -21.692 1.00 0.00 H +HETATM 6968 H1 HOH B 504 49.999 -2.043 -1.450 1.00 0.00 H +HETATM 6969 H2 HOH B 504 -8.627 -6.792 -20.714 1.00 0.00 H +HETATM 6970 H2 HOH B 504 49.915 -2.897 -2.697 1.00 0.00 H +HETATM 6971 O HOH B 505 -18.996 -14.335 -38.605 1.00 0.00 O +HETATM 6972 O HOH B 505 40.743 -16.180 13.728 1.00 0.00 O +HETATM 6973 H1 HOH B 505 -18.434 -13.593 -38.828 1.00 0.00 H +HETATM 6974 H1 HOH B 505 39.815 -16.045 13.537 1.00 0.00 H +HETATM 6975 H2 HOH B 505 -19.245 -14.182 -37.693 1.00 0.00 H +HETATM 6976 H2 HOH B 505 40.977 -15.456 14.308 1.00 0.00 H +HETATM 6977 O HOH B 506 -2.872 0.705 -21.482 1.00 0.00 O +HETATM 6978 O HOH B 506 40.196 -7.425 10.200 1.00 0.00 O +HETATM 6979 H1 HOH B 506 -2.842 1.659 -21.556 1.00 0.00 H +HETATM 6980 H1 HOH B 506 40.155 -6.479 10.342 1.00 0.00 H +HETATM 6981 H2 HOH B 506 -3.155 0.407 -22.346 1.00 0.00 H +HETATM 6982 H2 HOH B 506 40.512 -7.518 9.301 1.00 0.00 H +HETATM 6983 O HOH B 507 -8.173 -7.402 -18.818 1.00 0.00 O +HETATM 6984 O HOH B 507 50.261 2.957 -2.979 1.00 0.00 O +HETATM 6985 H1 HOH B 507 -7.420 -7.805 -18.386 1.00 0.00 H +HETATM 6986 H1 HOH B 507 50.449 3.422 -3.795 1.00 0.00 H +HETATM 6987 H2 HOH B 507 -8.864 -8.063 -18.762 1.00 0.00 H +HETATM 6988 H2 HOH B 507 50.384 2.033 -3.196 1.00 0.00 H +HETATM 6989 O HOH B 508 -4.064 -7.504 -21.625 1.00 0.00 O +HETATM 6990 O HOH B 508 50.944 -8.131 3.189 1.00 0.00 O +HETATM 6991 H1 HOH B 508 -4.806 -7.479 -21.022 1.00 0.00 H +HETATM 6992 H1 HOH B 508 50.563 -7.373 3.633 1.00 0.00 H +HETATM 6993 H2 HOH B 508 -4.338 -6.963 -22.366 1.00 0.00 H +HETATM 6994 H2 HOH B 508 51.801 -8.244 3.600 1.00 0.00 H +HETATM 6995 O HOH B 509 -0.785 -8.910 -39.804 1.00 0.00 O +HETATM 6996 O HOH B 509 45.344 -2.922 -12.501 1.00 0.00 O +HETATM 6997 H1 HOH B 509 -1.677 -8.564 -39.822 1.00 0.00 H +HETATM 6998 H1 HOH B 509 46.109 -3.297 -12.937 1.00 0.00 H +HETATM 6999 H2 HOH B 509 -0.260 -8.242 -40.245 1.00 0.00 H +HETATM 7000 H2 HOH B 509 45.706 -2.425 -11.767 1.00 0.00 H +HETATM 7001 O HOH B 510 -16.492 5.842 -19.434 1.00 0.00 O +HETATM 7002 O HOH B 510 45.271 7.641 11.827 1.00 0.00 O +HETATM 7003 H1 HOH B 510 -15.843 6.044 -20.108 1.00 0.00 H +HETATM 7004 H1 HOH B 510 45.085 7.391 10.922 1.00 0.00 H +HETATM 7005 H2 HOH B 510 -17.299 5.675 -19.921 1.00 0.00 H +HETATM 7006 H2 HOH B 510 46.018 8.236 11.763 1.00 0.00 H +HETATM 7007 O HOH B 511 -5.955 -5.415 -22.419 1.00 0.00 O +HETATM 7008 O HOH B 511 42.839 -8.371 11.249 1.00 0.00 O +HETATM 7009 H1 HOH B 511 -5.532 -4.994 -21.670 1.00 0.00 H +HETATM 7010 H1 HOH B 511 41.998 -8.050 10.921 1.00 0.00 H +HETATM 7011 H2 HOH B 511 -6.847 -5.594 -22.121 1.00 0.00 H +HETATM 7012 H2 HOH B 511 43.188 -7.645 11.765 1.00 0.00 H +HETATM 7013 O HOH B 512 -9.396 -5.021 -19.190 1.00 0.00 O +HETATM 7014 O HOH B 512 35.795 -11.378 7.226 1.00 0.00 O +HETATM 7015 H1 HOH B 512 -8.741 -4.467 -19.615 1.00 0.00 H +HETATM 7016 H1 HOH B 512 35.511 -12.181 7.662 1.00 0.00 H +HETATM 7017 H2 HOH B 512 -8.885 -5.688 -18.732 1.00 0.00 H +HETATM 7018 H2 HOH B 512 35.609 -10.683 7.857 1.00 0.00 H +HETATM 7019 O HOH B 513 -4.245 -2.772 -25.888 1.00 0.00 O +HETATM 7020 O HOH B 513 46.993 -10.256 5.610 1.00 0.00 O +HETATM 7021 H1 HOH B 513 -3.515 -2.169 -26.027 1.00 0.00 H +HETATM 7022 H1 HOH B 513 46.379 -10.914 5.285 1.00 0.00 H +HETATM 7023 H2 HOH B 513 -4.107 -3.117 -25.006 1.00 0.00 H +HETATM 7024 H2 HOH B 513 46.841 -10.231 6.555 1.00 0.00 H +HETATM 7025 O HOH B 514 -6.649 -11.171 -28.614 1.00 0.00 O +HETATM 7026 O HOH B 514 50.015 0.749 -12.094 1.00 0.00 O +HETATM 7027 H1 HOH B 514 -6.164 -10.346 -28.612 1.00 0.00 H +HETATM 7028 H1 HOH B 514 49.145 1.034 -12.373 1.00 0.00 H +HETATM 7029 H2 HOH B 514 -6.609 -11.475 -27.707 1.00 0.00 H +HETATM 7030 H2 HOH B 514 50.477 0.555 -12.909 1.00 0.00 H +HETATM 7031 O HOH B 515 -7.313 -15.895 -39.451 1.00 0.00 O +HETATM 7032 O HOH B 515 46.405 -10.219 2.210 1.00 0.00 O +HETATM 7033 H1 HOH B 515 -7.049 -16.758 -39.132 1.00 0.00 H +HETATM 7034 H1 HOH B 515 47.338 -10.026 2.116 1.00 0.00 H +HETATM 7035 H2 HOH B 515 -8.039 -16.073 -40.050 1.00 0.00 H +HETATM 7036 H2 HOH B 515 46.375 -10.997 2.766 1.00 0.00 H +HETATM 7037 O HOH B 516 -12.229 -7.136 -19.664 1.00 0.00 O +HETATM 7038 O HOH B 516 39.185 -12.995 12.899 1.00 0.00 O +HETATM 7039 H1 HOH B 516 -11.576 -7.029 -20.356 1.00 0.00 H +HETATM 7040 H1 HOH B 516 39.985 -13.514 12.983 1.00 0.00 H +HETATM 7041 H2 HOH B 516 -12.544 -6.249 -19.492 1.00 0.00 H +HETATM 7042 H2 HOH B 516 39.039 -12.931 11.955 1.00 0.00 H +HETATM 7043 O HOH B 517 -15.072 -15.437 -26.466 1.00 0.00 O +HETATM 7044 O HOH B 517 36.619 -6.006 16.494 1.00 0.00 O +HETATM 7045 H1 HOH B 517 -15.894 -15.420 -26.956 1.00 0.00 H +HETATM 7046 H1 HOH B 517 37.167 -5.242 16.312 1.00 0.00 H +HETATM 7047 H2 HOH B 517 -15.341 -15.476 -25.548 1.00 0.00 H +HETATM 7048 H2 HOH B 517 36.577 -6.049 17.449 1.00 0.00 H +HETATM 7049 O HOH B 518 -14.087 -10.299 -30.547 1.00 0.00 O +HETATM 7050 O HOH B 518 46.974 -6.992 15.739 1.00 0.00 O +HETATM 7051 H1 HOH B 518 -13.531 -11.071 -30.655 1.00 0.00 H +HETATM 7052 H1 HOH B 518 46.334 -6.445 15.284 1.00 0.00 H +HETATM 7053 H2 HOH B 518 -14.189 -10.208 -29.599 1.00 0.00 H +HETATM 7054 H2 HOH B 518 47.532 -7.339 15.043 1.00 0.00 H +HETATM 7055 O HOH B 519 -12.852 -9.531 -18.512 1.00 0.00 O +HETATM 7056 O HOH B 519 52.591 -3.572 9.485 1.00 0.00 O +HETATM 7057 H1 HOH B 519 -12.597 -8.698 -18.910 1.00 0.00 H +HETATM 7058 H1 HOH B 519 52.435 -2.649 9.686 1.00 0.00 H +HETATM 7059 H2 HOH B 519 -13.618 -9.811 -19.013 1.00 0.00 H +HETATM 7060 H2 HOH B 519 53.491 -3.598 9.161 1.00 0.00 H +HETATM 7061 O HOH B 520 4.459 -12.914 -40.857 1.00 0.00 O +HETATM 7062 O HOH B 520 51.462 -16.875 -11.652 1.00 0.00 O +HETATM 7063 H1 HOH B 520 4.498 -13.208 -39.947 1.00 0.00 H +HETATM 7064 H1 HOH B 520 52.021 -17.651 -11.690 1.00 0.00 H +HETATM 7065 H2 HOH B 520 5.168 -13.389 -41.292 1.00 0.00 H +HETATM 7066 H2 HOH B 520 51.117 -16.784 -12.540 1.00 0.00 H +HETATM 7067 O HOH B 521 -11.540 -14.090 -17.289 1.00 0.00 O +HETATM 7068 O HOH B 521 36.503 -16.768 10.815 1.00 0.00 O +HETATM 7069 H1 HOH B 521 -12.150 -13.386 -17.071 1.00 0.00 H +HETATM 7070 H1 HOH B 521 36.184 -17.645 10.604 1.00 0.00 H +HETATM 7071 H2 HOH B 521 -12.082 -14.754 -17.715 1.00 0.00 H +HETATM 7072 H2 HOH B 521 37.266 -16.647 10.249 1.00 0.00 H +HETATM 7073 O HOH B 522 -2.298 -10.799 -13.661 1.00 0.00 O +HETATM 7074 O HOH B 522 49.521 -0.466 4.105 1.00 0.00 O +HETATM 7075 H1 HOH B 522 -1.412 -11.159 -13.714 1.00 0.00 H +HETATM 7076 H1 HOH B 522 49.448 0.339 3.592 1.00 0.00 H +HETATM 7077 H2 HOH B 522 -2.872 -11.554 -13.786 1.00 0.00 H +HETATM 7078 H2 HOH B 522 50.333 -0.872 3.800 1.00 0.00 H +HETATM 7079 O HOH B 523 -6.535 -14.385 -24.793 1.00 0.00 O +HETATM 7080 O HOH B 523 46.147 -13.008 2.782 1.00 0.00 O +HETATM 7081 H1 HOH B 523 -5.632 -14.566 -25.056 1.00 0.00 H +HETATM 7082 H1 HOH B 523 46.172 -13.862 3.214 1.00 0.00 H +HETATM 7083 H2 HOH B 523 -6.586 -13.430 -24.750 1.00 0.00 H +HETATM 7084 H2 HOH B 523 45.769 -13.186 1.921 1.00 0.00 H +HETATM 7085 O HOH B 524 -8.476 -0.779 -18.279 1.00 0.00 O +HETATM 7086 O HOH B 524 51.539 7.459 7.785 1.00 0.00 O +HETATM 7087 H1 HOH B 524 -8.784 -1.348 -17.574 1.00 0.00 H +HETATM 7088 H1 HOH B 524 51.089 6.761 7.309 1.00 0.00 H +HETATM 7089 H2 HOH B 524 -7.522 -0.796 -18.202 1.00 0.00 H +HETATM 7090 H2 HOH B 524 50.926 7.713 8.474 1.00 0.00 H +HETATM 7091 O HOH B 525 -12.062 -2.348 -24.670 1.00 0.00 O +HETATM 7092 O HOH B 525 51.186 -15.997 12.970 1.00 0.00 O +HETATM 7093 H1 HOH B 525 -12.772 -2.399 -25.310 1.00 0.00 H +HETATM 7094 H1 HOH B 525 50.491 -15.339 12.981 1.00 0.00 H +HETATM 7095 H2 HOH B 525 -11.412 -1.776 -25.078 1.00 0.00 H +HETATM 7096 H2 HOH B 525 51.419 -16.085 12.046 1.00 0.00 H +HETATM 7097 O HOH B 526 -2.795 -10.093 -29.587 1.00 0.00 O +HETATM 7098 O HOH B 526 45.006 -12.102 15.112 1.00 0.00 O +HETATM 7099 H1 HOH B 526 -3.570 -9.671 -29.216 1.00 0.00 H +HETATM 7100 H1 HOH B 526 44.430 -12.009 14.353 1.00 0.00 H +HETATM 7101 H2 HOH B 526 -2.672 -9.667 -30.435 1.00 0.00 H +HETATM 7102 H2 HOH B 526 45.815 -11.660 14.855 1.00 0.00 H +HETATM 7103 O HOH B 527 -21.329 -7.313 -17.536 1.00 0.00 O +HETATM 7104 O HOH B 527 43.575 -13.089 6.591 1.00 0.00 O +HETATM 7105 H1 HOH B 527 -20.837 -7.461 -18.343 1.00 0.00 H +HETATM 7106 H1 HOH B 527 43.552 -14.045 6.564 1.00 0.00 H +HETATM 7107 H2 HOH B 527 -21.640 -8.182 -17.281 1.00 0.00 H +HETATM 7108 H2 HOH B 527 44.415 -12.880 7.001 1.00 0.00 H +HETATM 7109 O HOH B 528 -9.692 9.053 -16.444 1.00 0.00 O +HETATM 7110 O HOH B 528 45.458 7.043 -7.744 1.00 0.00 O +HETATM 7111 H1 HOH B 528 -8.999 9.586 -16.835 1.00 0.00 H +HETATM 7112 H1 HOH B 528 44.561 7.261 -7.998 1.00 0.00 H +HETATM 7113 H2 HOH B 528 -10.034 9.591 -15.730 1.00 0.00 H +HETATM 7114 H2 HOH B 528 45.996 7.357 -8.471 1.00 0.00 H +HETATM 7115 O HOH B 529 -18.698 3.434 -43.063 1.00 0.00 O +HETATM 7116 O HOH B 529 36.750 -14.132 -3.504 1.00 0.00 O +HETATM 7117 H1 HOH B 529 -18.277 3.683 -42.240 1.00 0.00 H +HETATM 7118 H1 HOH B 529 36.277 -13.865 -4.292 1.00 0.00 H +HETATM 7119 H2 HOH B 529 -17.988 3.079 -43.597 1.00 0.00 H +HETATM 7120 H2 HOH B 529 37.549 -13.605 -3.513 1.00 0.00 H +HETATM 7121 O HOH B 530 -21.344 -1.918 -41.712 1.00 0.00 O +HETATM 7122 O HOH B 530 46.780 2.721 7.638 1.00 0.00 O +HETATM 7123 H1 HOH B 530 -21.215 -0.970 -41.683 1.00 0.00 H +HETATM 7124 H1 HOH B 530 46.813 1.773 7.761 1.00 0.00 H +HETATM 7125 H2 HOH B 530 -20.499 -2.267 -41.993 1.00 0.00 H +HETATM 7126 H2 HOH B 530 46.149 2.849 6.929 1.00 0.00 H +HETATM 7127 O HOH B 531 -18.708 -12.011 -24.893 1.00 0.00 O +HETATM 7128 O HOH B 531 46.715 5.521 -5.820 1.00 0.00 O +HETATM 7129 H1 HOH B 531 -18.109 -12.307 -24.207 1.00 0.00 H +HETATM 7130 H1 HOH B 531 46.522 6.003 -5.017 1.00 0.00 H +HETATM 7131 H2 HOH B 531 -19.183 -12.800 -25.153 1.00 0.00 H +HETATM 7132 H2 HOH B 531 46.388 6.084 -6.522 1.00 0.00 H +HETATM 7133 O HOH B 532 -18.461 -13.922 -19.969 1.00 0.00 O +HETATM 7134 O HOH B 532 49.595 -4.654 -7.354 1.00 0.00 O +HETATM 7135 H1 HOH B 532 -18.508 -14.878 -19.984 1.00 0.00 H +HETATM 7136 H1 HOH B 532 49.746 -5.592 -7.468 1.00 0.00 H +HETATM 7137 H2 HOH B 532 -19.114 -13.639 -20.608 1.00 0.00 H +HETATM 7138 H2 HOH B 532 49.011 -4.416 -8.074 1.00 0.00 H +HETATM 7139 O HOH B 533 -20.817 -7.404 -39.870 1.00 0.00 O +HETATM 7140 O HOH B 533 37.796 -15.509 -1.055 1.00 0.00 O +HETATM 7141 H1 HOH B 533 -21.650 -7.772 -39.573 1.00 0.00 H +HETATM 7142 H1 HOH B 533 37.320 -15.168 -1.812 1.00 0.00 H +HETATM 7143 H2 HOH B 533 -20.910 -6.461 -39.734 1.00 0.00 H +HETATM 7144 H2 HOH B 533 37.472 -14.995 -0.316 1.00 0.00 H +HETATM 7145 O HOH B 534 -12.292 -17.898 -17.490 1.00 0.00 O +HETATM 7146 O HOH B 534 45.350 7.884 -4.529 1.00 0.00 O +HETATM 7147 H1 HOH B 534 -12.477 -17.844 -16.553 1.00 0.00 H +HETATM 7148 H1 HOH B 534 45.050 7.876 -5.437 1.00 0.00 H +HETATM 7149 H2 HOH B 534 -12.697 -17.114 -17.861 1.00 0.00 H +HETATM 7150 H2 HOH B 534 44.775 8.512 -4.092 1.00 0.00 H +HETATM 7151 O HOH B 535 -20.899 -10.583 -15.998 1.00 0.00 O +HETATM 7152 O HOH B 535 47.356 0.202 8.126 1.00 0.00 O +HETATM 7153 H1 HOH B 535 -20.663 -11.469 -16.272 1.00 0.00 H +HETATM 7154 H1 HOH B 535 47.249 -0.671 7.749 1.00 0.00 H +HETATM 7155 H2 HOH B 535 -20.274 -10.371 -15.305 1.00 0.00 H +HETATM 7156 H2 HOH B 535 47.970 0.077 8.851 1.00 0.00 H +HETATM 7157 O HOH B 536 -4.256 -16.349 -28.118 1.00 0.00 O +HETATM 7158 O HOH B 536 49.488 -13.447 -10.675 1.00 0.00 O +HETATM 7159 H1 HOH B 536 -3.764 -15.685 -28.601 1.00 0.00 H +HETATM 7160 H1 HOH B 536 48.696 -12.984 -10.951 1.00 0.00 H +HETATM 7161 H2 HOH B 536 -5.108 -16.380 -28.553 1.00 0.00 H +HETATM 7162 H2 HOH B 536 49.179 -14.092 -10.039 1.00 0.00 H +HETATM 7163 O HOH B 537 -15.222 9.503 -20.641 1.00 0.00 O +HETATM 7164 O HOH B 537 40.628 9.334 5.099 1.00 0.00 O +HETATM 7165 H1 HOH B 537 -14.437 10.048 -20.591 1.00 0.00 H +HETATM 7166 H1 HOH B 537 40.762 9.483 6.035 1.00 0.00 H +HETATM 7167 H2 HOH B 537 -15.204 9.136 -21.525 1.00 0.00 H +HETATM 7168 H2 HOH B 537 40.243 10.150 4.779 1.00 0.00 H +HETATM 7169 O HOH B 538 -14.082 -3.264 -16.909 1.00 0.00 O +HETATM 7170 O HOH B 538 46.134 -0.319 -7.035 1.00 0.00 O +HETATM 7171 H1 HOH B 538 -13.759 -3.802 -17.633 1.00 0.00 H +HETATM 7172 H1 HOH B 538 45.484 -0.672 -7.642 1.00 0.00 H +HETATM 7173 H2 HOH B 538 -13.837 -2.370 -17.147 1.00 0.00 H +HETATM 7174 H2 HOH B 538 45.623 0.192 -6.407 1.00 0.00 H +HETATM 7175 O HOH B 539 -18.676 -13.625 -15.180 1.00 0.00 O +HETATM 7176 O HOH B 539 48.719 -15.060 -8.481 1.00 0.00 O +HETATM 7177 H1 HOH B 539 -18.099 -13.402 -15.910 1.00 0.00 H +HETATM 7178 H1 HOH B 539 49.311 -15.069 -7.729 1.00 0.00 H +HETATM 7179 H2 HOH B 539 -18.142 -13.479 -14.399 1.00 0.00 H +HETATM 7180 H2 HOH B 539 48.026 -15.678 -8.248 1.00 0.00 H +HETATM 7181 O HOH B 540 -15.349 -10.086 -19.742 1.00 0.00 O +HETATM 7182 O HOH B 540 38.955 4.419 6.223 1.00 0.00 O +HETATM 7183 H1 HOH B 540 -16.007 -9.493 -19.379 1.00 0.00 H +HETATM 7184 H1 HOH B 540 39.834 4.043 6.178 1.00 0.00 H +HETATM 7185 H2 HOH B 540 -15.835 -10.882 -19.958 1.00 0.00 H +HETATM 7186 H2 HOH B 540 39.045 5.287 5.830 1.00 0.00 H +HETATM 7187 O HOH B 541 -21.736 -10.998 -30.490 1.00 0.00 O +HETATM 7188 O HOH B 541 35.666 1.292 -8.446 1.00 0.00 O +HETATM 7189 H1 HOH B 541 -22.247 -10.377 -29.972 1.00 0.00 H +HETATM 7190 H1 HOH B 541 36.559 0.969 -8.562 1.00 0.00 H +HETATM 7191 H2 HOH B 541 -22.388 -11.579 -30.880 1.00 0.00 H +HETATM 7192 H2 HOH B 541 35.118 0.651 -8.900 1.00 0.00 H +HETATM 7193 O HOH B 542 -14.252 -18.423 -39.733 1.00 0.00 O +HETATM 7194 O HOH B 542 51.389 5.696 -8.399 1.00 0.00 O +HETATM 7195 H1 HOH B 542 -14.802 -18.352 -40.514 1.00 0.00 H +HETATM 7196 H1 HOH B 542 51.269 4.914 -8.939 1.00 0.00 H +HETATM 7197 H2 HOH B 542 -13.398 -18.092 -40.011 1.00 0.00 H +HETATM 7198 H2 HOH B 542 50.548 5.813 -7.956 1.00 0.00 H +HETATM 7199 O HOH B 543 -8.815 5.364 -16.859 1.00 0.00 O +HETATM 7200 O HOH B 543 49.846 0.143 0.046 1.00 0.00 O +HETATM 7201 H1 HOH B 543 -9.550 4.811 -17.123 1.00 0.00 H +HETATM 7202 H1 HOH B 543 50.089 1.030 -0.220 1.00 0.00 H +HETATM 7203 H2 HOH B 543 -8.282 5.448 -17.650 1.00 0.00 H +HETATM 7204 H2 HOH B 543 50.673 -0.267 0.300 1.00 0.00 H +HETATM 7205 O HOH B 544 -17.217 -13.046 -17.604 1.00 0.00 O +HETATM 7206 O HOH B 544 48.471 4.787 8.758 1.00 0.00 O +HETATM 7207 H1 HOH B 544 -17.698 -13.160 -18.423 1.00 0.00 H +HETATM 7208 H1 HOH B 544 48.116 4.068 8.235 1.00 0.00 H +HETATM 7209 H2 HOH B 544 -17.098 -12.100 -17.525 1.00 0.00 H +HETATM 7210 H2 HOH B 544 48.955 5.323 8.130 1.00 0.00 H +HETATM 7211 O HOH B 545 -10.061 -9.366 -18.145 1.00 0.00 O +HETATM 7212 O HOH B 545 40.306 2.304 3.440 1.00 0.00 O +HETATM 7213 H1 HOH B 545 -10.899 -9.500 -18.587 1.00 0.00 H +HETATM 7214 H1 HOH B 545 40.905 3.050 3.471 1.00 0.00 H +HETATM 7215 H2 HOH B 545 -9.762 -10.248 -17.925 1.00 0.00 H +HETATM 7216 H2 HOH B 545 40.839 1.558 3.716 1.00 0.00 H +HETATM 7217 O HOH B 546 0.396 -14.116 -25.999 1.00 0.00 O +HETATM 7218 O HOH B 546 41.426 1.211 -6.380 1.00 0.00 O +HETATM 7219 H1 HOH B 546 -0.543 -14.156 -26.181 1.00 0.00 H +HETATM 7220 H1 HOH B 546 42.082 1.594 -5.798 1.00 0.00 H +HETATM 7221 H2 HOH B 546 0.810 -14.445 -26.797 1.00 0.00 H +HETATM 7222 H2 HOH B 546 40.610 1.249 -5.881 1.00 0.00 H +HETATM 7223 O HOH B 547 -19.215 -8.717 -28.027 1.00 0.00 O +HETATM 7224 O HOH B 547 37.938 -1.399 -7.621 1.00 0.00 O +HETATM 7225 H1 HOH B 547 -19.979 -9.137 -27.633 1.00 0.00 H +HETATM 7226 H1 HOH B 547 37.291 -1.560 -6.933 1.00 0.00 H +HETATM 7227 H2 HOH B 547 -18.465 -9.163 -27.632 1.00 0.00 H +HETATM 7228 H2 HOH B 547 38.783 -1.534 -7.192 1.00 0.00 H +HETATM 7229 O HOH B 548 -8.067 -2.340 -24.495 1.00 0.00 O +HETATM 7230 O HOH B 548 49.934 8.596 -5.773 1.00 0.00 O +HETATM 7231 H1 HOH B 548 -7.902 -1.652 -25.141 1.00 0.00 H +HETATM 7232 H1 HOH B 548 50.384 7.961 -5.217 1.00 0.00 H +HETATM 7233 H2 HOH B 548 -7.705 -3.132 -24.891 1.00 0.00 H +HETATM 7234 H2 HOH B 548 49.595 8.078 -6.503 1.00 0.00 H +HETATM 7235 O HOH B 549 -12.949 -18.772 -20.781 1.00 0.00 O +HETATM 7236 O HOH B 549 42.124 -1.282 -10.765 1.00 0.00 O +HETATM 7237 H1 HOH B 549 -12.574 -18.891 -19.908 1.00 0.00 H +HETATM 7238 H1 HOH B 549 41.532 -0.667 -11.198 1.00 0.00 H +HETATM 7239 H2 HOH B 549 -12.199 -18.566 -21.339 1.00 0.00 H +HETATM 7240 H2 HOH B 549 41.625 -2.097 -10.710 1.00 0.00 H +HETATM 7241 O HOH B 550 -19.998 -18.151 -20.553 1.00 0.00 O +HETATM 7242 O HOH B 550 41.480 7.202 16.794 1.00 0.00 O +HETATM 7243 H1 HOH B 550 -19.327 -17.599 -20.150 1.00 0.00 H +HETATM 7244 H1 HOH B 550 40.884 7.365 16.062 1.00 0.00 H +HETATM 7245 H2 HOH B 550 -20.618 -17.532 -20.937 1.00 0.00 H +HETATM 7246 H2 HOH B 550 40.990 6.623 17.378 1.00 0.00 H +HETATM 7247 O HOH B 551 -16.570 -3.642 -36.081 1.00 0.00 O +HETATM 7248 O HOH B 551 52.065 -1.119 8.098 1.00 0.00 O +HETATM 7249 H1 HOH B 551 -16.757 -4.572 -35.956 1.00 0.00 H +HETATM 7250 H1 HOH B 551 52.132 -1.830 7.461 1.00 0.00 H +HETATM 7251 H2 HOH B 551 -16.539 -3.281 -35.195 1.00 0.00 H +HETATM 7252 H2 HOH B 551 51.322 -0.596 7.797 1.00 0.00 H +HETATM 7253 O HOH B 552 -14.826 -5.341 -15.154 1.00 0.00 O +HETATM 7254 O HOH B 552 42.893 2.903 -9.753 1.00 0.00 O +HETATM 7255 H1 HOH B 552 -14.403 -4.576 -15.545 1.00 0.00 H +HETATM 7256 H1 HOH B 552 43.201 3.666 -10.241 1.00 0.00 H +HETATM 7257 H2 HOH B 552 -15.312 -4.991 -14.407 1.00 0.00 H +HETATM 7258 H2 HOH B 552 43.274 3.006 -8.881 1.00 0.00 H +HETATM 7259 O HOH B 553 -22.597 -19.560 -14.209 1.00 0.00 O +HETATM 7260 O HOH B 553 46.004 3.292 3.973 1.00 0.00 O +HETATM 7261 H1 HOH B 553 -21.797 -19.114 -13.931 1.00 0.00 H +HETATM 7262 H1 HOH B 553 45.256 3.021 4.505 1.00 0.00 H +HETATM 7263 H2 HOH B 553 -23.264 -18.873 -14.217 1.00 0.00 H +HETATM 7264 H2 HOH B 553 46.142 2.565 3.365 1.00 0.00 H +HETATM 7265 O HOH B 554 -11.641 -7.972 -24.187 1.00 0.00 O +HETATM 7266 O HOH B 554 51.073 4.915 0.869 1.00 0.00 O +HETATM 7267 H1 HOH B 554 -12.143 -8.762 -24.384 1.00 0.00 H +HETATM 7268 H1 HOH B 554 51.874 5.025 0.357 1.00 0.00 H +HETATM 7269 H2 HOH B 554 -11.720 -7.435 -24.976 1.00 0.00 H +HETATM 7270 H2 HOH B 554 50.709 4.082 0.569 1.00 0.00 H +HETATM 7271 O HOH B 555 -21.333 7.770 -14.575 1.00 0.00 O +HETATM 7272 O HOH B 555 44.795 -14.748 -7.397 1.00 0.00 O +HETATM 7273 H1 HOH B 555 -21.106 7.576 -15.485 1.00 0.00 H +HETATM 7274 H1 HOH B 555 44.479 -14.515 -8.270 1.00 0.00 H +HETATM 7275 H2 HOH B 555 -21.467 8.717 -14.558 1.00 0.00 H +HETATM 7276 H2 HOH B 555 45.047 -15.668 -7.470 1.00 0.00 H +HETATM 7277 O HOH B 556 -15.549 -0.907 -14.272 1.00 0.00 O +HETATM 7278 O HOH B 556 38.875 -4.702 -9.935 1.00 0.00 O +HETATM 7279 H1 HOH B 556 -15.312 -1.421 -13.500 1.00 0.00 H +HETATM 7280 H1 HOH B 556 39.264 -4.044 -10.511 1.00 0.00 H +HETATM 7281 H2 HOH B 556 -16.144 -0.235 -13.940 1.00 0.00 H +HETATM 7282 H2 HOH B 556 39.428 -4.694 -9.154 1.00 0.00 H +HETATM 7283 O HOH B 557 -13.560 -15.676 -18.439 1.00 0.00 O +HETATM 7284 O HOH B 557 39.807 -2.405 -4.216 1.00 0.00 O +HETATM 7285 H1 HOH B 557 -14.459 -15.613 -18.116 1.00 0.00 H +HETATM 7286 H1 HOH B 557 39.859 -2.024 -5.092 1.00 0.00 H +HETATM 7287 H2 HOH B 557 -13.650 -15.722 -19.391 1.00 0.00 H +HETATM 7288 H2 HOH B 557 39.220 -3.154 -4.314 1.00 0.00 H +HETATM 7289 O HOH B 558 -16.213 -8.778 -13.628 1.00 0.00 O +HETATM 7290 O HOH B 558 46.792 9.177 0.954 1.00 0.00 O +HETATM 7291 H1 HOH B 558 -15.265 -8.648 -13.620 1.00 0.00 H +HETATM 7292 H1 HOH B 558 47.588 8.836 1.362 1.00 0.00 H +HETATM 7293 H2 HOH B 558 -16.382 -9.364 -12.890 1.00 0.00 H +HETATM 7294 H2 HOH B 558 46.457 9.820 1.580 1.00 0.00 H +HETATM 7295 O HOH B 559 -16.961 -11.939 -20.606 1.00 0.00 O +HETATM 7296 O HOH B 559 46.899 9.238 -12.391 1.00 0.00 O +HETATM 7297 H1 HOH B 559 -17.368 -12.797 -20.488 1.00 0.00 H +HETATM 7298 H1 HOH B 559 46.772 8.915 -13.283 1.00 0.00 H +HETATM 7299 H2 HOH B 559 -17.474 -11.523 -21.299 1.00 0.00 H +HETATM 7300 H2 HOH B 559 46.354 10.024 -12.341 1.00 0.00 H +HETATM 7301 O HOH B 560 -18.413 -17.700 -13.493 1.00 0.00 O +HETATM 7302 O HOH B 560 45.792 -5.850 4.788 1.00 0.00 O +HETATM 7303 H1 HOH B 560 -18.969 -17.772 -12.718 1.00 0.00 H +HETATM 7304 H1 HOH B 560 45.334 -6.687 4.708 1.00 0.00 H +HETATM 7305 H2 HOH B 560 -18.897 -18.158 -14.180 1.00 0.00 H +HETATM 7306 H2 HOH B 560 46.565 -5.945 4.232 1.00 0.00 H +HETATM 7307 O HOH B 561 4.562 -20.281 -15.777 1.00 0.00 O +HETATM 7308 O HOH B 561 42.333 4.681 -6.121 1.00 0.00 O +HETATM 7309 H1 HOH B 561 4.932 -19.537 -15.302 1.00 0.00 H +HETATM 7310 H1 HOH B 561 42.942 4.198 -6.679 1.00 0.00 H +HETATM 7311 H2 HOH B 561 5.087 -20.342 -16.575 1.00 0.00 H +HETATM 7312 H2 HOH B 561 41.680 5.033 -6.726 1.00 0.00 H +HETATM 7313 O HOH B 562 -5.545 -16.655 -20.795 1.00 0.00 O +HETATM 7314 O HOH B 562 36.409 -2.408 -10.075 1.00 0.00 O +HETATM 7315 H1 HOH B 562 -5.513 -17.569 -20.511 1.00 0.00 H +HETATM 7316 H1 HOH B 562 37.003 -2.353 -9.326 1.00 0.00 H +HETATM 7317 H2 HOH B 562 -5.035 -16.638 -21.605 1.00 0.00 H +HETATM 7318 H2 HOH B 562 36.934 -2.117 -10.820 1.00 0.00 H +HETATM 7319 O HOH B 563 -11.338 -5.784 -39.904 1.00 0.00 O +HETATM 7320 O HOH B 563 42.541 5.870 -0.128 1.00 0.00 O +HETATM 7321 H1 HOH B 563 -10.942 -5.509 -40.730 1.00 0.00 H +HETATM 7322 H1 HOH B 563 42.389 6.806 -0.000 1.00 0.00 H +HETATM 7323 H2 HOH B 563 -11.770 -6.613 -40.109 1.00 0.00 H +HETATM 7324 H2 HOH B 563 43.489 5.768 -0.044 1.00 0.00 H +HETATM 7325 O HOH B 564 -9.714 -18.542 -18.817 1.00 0.00 O +HETATM 7326 O HOH B 564 45.597 5.319 -1.630 1.00 0.00 O +HETATM 7327 H1 HOH B 564 -9.073 -18.635 -18.112 1.00 0.00 H +HETATM 7328 H1 HOH B 564 45.689 6.018 -0.982 1.00 0.00 H +HETATM 7329 H2 HOH B 564 -10.481 -18.156 -18.394 1.00 0.00 H +HETATM 7330 H2 HOH B 564 45.159 5.737 -2.372 1.00 0.00 H +HETATM 7331 O HOH B 565 -15.152 -9.354 -22.344 1.00 0.00 O +HETATM 7332 O HOH B 565 48.484 -18.134 -3.537 1.00 0.00 O +HETATM 7333 H1 HOH B 565 -16.076 -9.197 -22.538 1.00 0.00 H +HETATM 7334 H1 HOH B 565 49.262 -18.630 -3.281 1.00 0.00 H +HETATM 7335 H2 HOH B 565 -15.144 -9.642 -21.431 1.00 0.00 H +HETATM 7336 H2 HOH B 565 48.267 -17.612 -2.765 1.00 0.00 H +HETATM 7337 O HOH B 566 -16.183 -3.033 -19.555 1.00 0.00 O +HETATM 7338 O HOH B 566 46.534 2.086 -11.200 1.00 0.00 O +HETATM 7339 H1 HOH B 566 -15.303 -3.118 -19.189 1.00 0.00 H +HETATM 7340 H1 HOH B 566 46.499 1.202 -11.566 1.00 0.00 H +HETATM 7341 H2 HOH B 566 -16.397 -2.105 -19.454 1.00 0.00 H +HETATM 7342 H2 HOH B 566 46.062 2.627 -11.833 1.00 0.00 H +HETATM 7343 O HOH B 567 -17.161 -12.180 -37.759 1.00 0.00 O +HETATM 7344 O HOH B 567 36.243 -5.443 -10.712 1.00 0.00 O +HETATM 7345 H1 HOH B 567 -17.730 -11.428 -37.594 1.00 0.00 H +HETATM 7346 H1 HOH B 567 35.614 -4.732 -10.593 1.00 0.00 H +HETATM 7347 H2 HOH B 567 -16.403 -12.037 -37.193 1.00 0.00 H +HETATM 7348 H2 HOH B 567 37.094 -5.043 -10.535 1.00 0.00 H +HETATM 7349 O HOH B 568 5.744 -12.021 -31.723 1.00 0.00 O +HETATM 7350 O HOH B 568 51.481 3.697 -5.206 1.00 0.00 O +HETATM 7351 H1 HOH B 568 5.821 -12.935 -31.998 1.00 0.00 H +HETATM 7352 H1 HOH B 568 51.542 3.587 -6.155 1.00 0.00 H +HETATM 7353 H2 HOH B 568 4.922 -11.722 -32.111 1.00 0.00 H +HETATM 7354 H2 HOH B 568 52.385 3.824 -4.920 1.00 0.00 H +HETATM 7355 O HOH B 569 -3.307 -10.546 -41.131 1.00 0.00 O +HETATM 7356 O HOH B 569 43.306 -4.549 5.082 1.00 0.00 O +HETATM 7357 H1 HOH B 569 -2.839 -11.169 -40.576 1.00 0.00 H +HETATM 7358 H1 HOH B 569 43.009 -4.580 5.991 1.00 0.00 H +HETATM 7359 H2 HOH B 569 -2.827 -10.555 -41.960 1.00 0.00 H +HETATM 7360 H2 HOH B 569 44.083 -5.108 5.063 1.00 0.00 H +HETATM 7361 O HOH B 570 -19.477 -1.333 -36.654 1.00 0.00 O +HETATM 7362 O HOH B 570 47.258 3.073 -1.920 1.00 0.00 O +HETATM 7363 H1 HOH B 570 -19.080 -0.488 -36.441 1.00 0.00 H +HETATM 7364 H1 HOH B 570 47.542 3.067 -2.834 1.00 0.00 H +HETATM 7365 H2 HOH B 570 -18.963 -1.660 -37.392 1.00 0.00 H +HETATM 7366 H2 HOH B 570 46.578 3.746 -1.884 1.00 0.00 H +HETATM 7367 O HOH B 571 -23.494 8.947 -41.928 1.00 0.00 O +HETATM 7368 O HOH B 571 36.620 -20.191 12.592 1.00 0.00 O +HETATM 7369 H1 HOH B 571 -23.194 9.459 -42.679 1.00 0.00 H +HETATM 7370 H1 HOH B 571 37.405 -20.120 12.049 1.00 0.00 H +HETATM 7371 H2 HOH B 571 -23.334 8.037 -42.178 1.00 0.00 H +HETATM 7372 H2 HOH B 571 36.870 -19.797 13.428 1.00 0.00 H +HETATM 7373 O HOH B 572 -17.463 -15.616 -27.674 1.00 0.00 O +HETATM 7374 O HOH B 572 36.410 -3.499 2.772 1.00 0.00 O +HETATM 7375 H1 HOH B 572 -17.945 -15.064 -28.289 1.00 0.00 H +HETATM 7376 H1 HOH B 572 35.806 -3.933 3.375 1.00 0.00 H +HETATM 7377 H2 HOH B 572 -18.090 -15.801 -26.975 1.00 0.00 H +HETATM 7378 H2 HOH B 572 35.935 -2.724 2.473 1.00 0.00 H +HETATM 7379 O HOH B 573 -9.121 -11.907 -17.812 1.00 0.00 O +HETATM 7380 O HOH B 573 42.367 3.992 -3.160 1.00 0.00 O +HETATM 7381 H1 HOH B 573 -9.835 -12.540 -17.741 1.00 0.00 H +HETATM 7382 H1 HOH B 573 42.467 4.900 -2.875 1.00 0.00 H +HETATM 7383 H2 HOH B 573 -8.650 -11.982 -16.982 1.00 0.00 H +HETATM 7384 H2 HOH B 573 42.497 4.022 -4.108 1.00 0.00 H +HETATM 7385 O HOH B 574 -8.220 -3.351 -36.232 1.00 0.00 O +HETATM 7386 O HOH B 574 46.061 -18.742 2.577 1.00 0.00 O +HETATM 7387 H1 HOH B 574 -8.925 -3.645 -36.810 1.00 0.00 H +HETATM 7388 H1 HOH B 574 46.227 -18.714 3.520 1.00 0.00 H +HETATM 7389 H2 HOH B 574 -8.662 -3.109 -35.418 1.00 0.00 H +HETATM 7390 H2 HOH B 574 46.336 -17.882 2.260 1.00 0.00 H +HETATM 7391 O HOH B 575 -22.755 -10.525 -17.939 1.00 0.00 O +HETATM 7392 O HOH B 575 46.937 -0.966 12.195 1.00 0.00 O +HETATM 7393 H1 HOH B 575 -22.046 -10.649 -17.308 1.00 0.00 H +HETATM 7394 H1 HOH B 575 47.668 -0.855 11.587 1.00 0.00 H +HETATM 7395 H2 HOH B 575 -22.319 -10.218 -18.733 1.00 0.00 H +HETATM 7396 H2 HOH B 575 47.108 -0.334 12.893 1.00 0.00 H +HETATM 7397 O HOH B 576 -8.929 -20.025 -29.916 1.00 0.00 O +HETATM 7398 O HOH B 576 38.959 -0.813 5.056 1.00 0.00 O +HETATM 7399 H1 HOH B 576 -8.264 -20.675 -29.687 1.00 0.00 H +HETATM 7400 H1 HOH B 576 38.070 -0.620 5.355 1.00 0.00 H +HETATM 7401 H2 HOH B 576 -8.784 -19.306 -29.302 1.00 0.00 H +HETATM 7402 H2 HOH B 576 39.523 -0.509 5.766 1.00 0.00 H +HETATM 7403 O HOH B 577 -0.345 -0.806 -21.735 1.00 0.00 O +HETATM 7404 O HOH B 577 51.065 3.068 6.864 1.00 0.00 O +HETATM 7405 H1 HOH B 577 -0.087 -1.690 -21.473 1.00 0.00 H +HETATM 7406 H1 HOH B 577 51.634 2.926 6.108 1.00 0.00 H +HETATM 7407 H2 HOH B 577 -1.200 -0.674 -21.324 1.00 0.00 H +HETATM 7408 H2 HOH B 577 50.629 2.227 6.998 1.00 0.00 H +HETATM 7409 O HOH B 578 -9.976 -1.991 -32.405 1.00 0.00 O +HETATM 7410 O HOH B 578 42.690 1.264 -3.868 1.00 0.00 O +HETATM 7411 H1 HOH B 578 -10.001 -2.043 -31.450 1.00 0.00 H +HETATM 7412 H1 HOH B 578 42.891 2.026 -3.324 1.00 0.00 H +HETATM 7413 H2 HOH B 578 -10.085 -2.897 -32.697 1.00 0.00 H +HETATM 7414 H2 HOH B 578 42.177 0.691 -3.298 1.00 0.00 H +HETATM 7415 O HOH B 579 -19.257 -16.180 -16.272 1.00 0.00 O +HETATM 7416 O HOH B 579 48.112 5.834 16.089 1.00 0.00 O +HETATM 7417 H1 HOH B 579 -20.185 -16.045 -16.463 1.00 0.00 H +HETATM 7418 H1 HOH B 579 47.787 5.790 16.988 1.00 0.00 H +HETATM 7419 H2 HOH B 579 -19.023 -15.456 -15.692 1.00 0.00 H +HETATM 7420 H2 HOH B 579 47.329 5.976 15.557 1.00 0.00 H +HETATM 7421 O HOH B 580 -19.804 -7.425 -19.800 1.00 0.00 O +HETATM 7422 O HOH B 580 47.694 8.701 -3.441 1.00 0.00 O +HETATM 7423 H1 HOH B 580 -19.845 -6.479 -19.658 1.00 0.00 H +HETATM 7424 H1 HOH B 580 46.856 8.353 -3.747 1.00 0.00 H +HETATM 7425 H2 HOH B 580 -19.488 -7.518 -20.699 1.00 0.00 H +HETATM 7426 H2 HOH B 580 48.149 8.967 -4.240 1.00 0.00 H +HETATM 7427 O HOH B 581 -2.830 -17.907 -18.839 1.00 0.00 O +HETATM 7428 O HOH B 581 46.898 5.909 3.381 1.00 0.00 O +HETATM 7429 H1 HOH B 581 -3.177 -18.070 -19.716 1.00 0.00 H +HETATM 7430 H1 HOH B 581 47.522 5.839 2.659 1.00 0.00 H +HETATM 7431 H2 HOH B 581 -2.929 -18.742 -18.382 1.00 0.00 H +HETATM 7432 H2 HOH B 581 46.898 5.040 3.784 1.00 0.00 H +HETATM 7433 O HOH B 582 -9.739 2.957 -32.979 1.00 0.00 O +HETATM 7434 O HOH B 582 46.494 -1.714 -10.381 1.00 0.00 O +HETATM 7435 H1 HOH B 582 -9.551 3.422 -33.795 1.00 0.00 H +HETATM 7436 H1 HOH B 582 46.300 -0.782 -10.276 1.00 0.00 H +HETATM 7437 H2 HOH B 582 -9.616 2.033 -33.196 1.00 0.00 H +HETATM 7438 H2 HOH B 582 47.190 -1.887 -9.746 1.00 0.00 H +HETATM 7439 O HOH B 583 -9.056 -8.131 -26.811 1.00 0.00 O +HETATM 7440 O HOH B 583 49.272 -19.743 -11.298 1.00 0.00 O +HETATM 7441 H1 HOH B 583 -9.437 -7.373 -26.367 1.00 0.00 H +HETATM 7442 H1 HOH B 583 48.491 -19.966 -11.804 1.00 0.00 H +HETATM 7443 H2 HOH B 583 -8.199 -8.244 -26.400 1.00 0.00 H +HETATM 7444 H2 HOH B 583 49.277 -18.786 -11.272 1.00 0.00 H +HETATM 7445 O HOH B 584 -2.079 -2.375 -19.337 1.00 0.00 O +HETATM 7446 O HOH B 584 38.802 -19.603 -8.571 1.00 0.00 O +HETATM 7447 H1 HOH B 584 -2.189 -3.160 -18.800 1.00 0.00 H +HETATM 7448 H1 HOH B 584 39.757 -19.536 -8.577 1.00 0.00 H +HETATM 7449 H2 HOH B 584 -1.656 -1.744 -18.756 1.00 0.00 H +HETATM 7450 H2 HOH B 584 38.506 -18.778 -8.187 1.00 0.00 H +HETATM 7451 O HOH B 585 -14.656 -2.922 -42.501 1.00 0.00 O +HETATM 7452 O HOH B 585 45.049 1.269 -5.171 1.00 0.00 O +HETATM 7453 H1 HOH B 585 -13.891 -3.297 -42.937 1.00 0.00 H +HETATM 7454 H1 HOH B 585 44.445 1.296 -4.429 1.00 0.00 H +HETATM 7455 H2 HOH B 585 -14.294 -2.425 -41.767 1.00 0.00 H +HETATM 7456 H2 HOH B 585 45.839 1.707 -4.853 1.00 0.00 H +HETATM 7457 O HOH B 586 -14.729 7.641 -18.173 1.00 0.00 O +HETATM 7458 O HOH B 586 45.434 -4.310 8.649 1.00 0.00 O +HETATM 7459 H1 HOH B 586 -14.915 7.391 -19.078 1.00 0.00 H +HETATM 7460 H1 HOH B 586 44.524 -4.035 8.757 1.00 0.00 H +HETATM 7461 H2 HOH B 586 -13.982 8.236 -18.237 1.00 0.00 H +HETATM 7462 H2 HOH B 586 45.377 -5.219 8.355 1.00 0.00 H +HETATM 7463 O HOH B 587 -17.161 -8.371 -18.751 1.00 0.00 O +HETATM 7464 O HOH B 587 43.622 1.136 1.515 1.00 0.00 O +HETATM 7465 H1 HOH B 587 -18.002 -8.050 -19.079 1.00 0.00 H +HETATM 7466 H1 HOH B 587 44.520 1.146 1.846 1.00 0.00 H +HETATM 7467 H2 HOH B 587 -16.812 -7.645 -18.235 1.00 0.00 H +HETATM 7468 H2 HOH B 587 43.606 1.816 0.842 1.00 0.00 H +HETATM 7469 O HOH B 588 -24.205 -11.378 -22.774 1.00 0.00 O +HETATM 7470 O HOH B 588 43.869 -0.461 12.118 1.00 0.00 O +HETATM 7471 H1 HOH B 588 -24.489 -12.181 -22.338 1.00 0.00 H +HETATM 7472 H1 HOH B 588 43.676 -1.001 12.885 1.00 0.00 H +HETATM 7473 H2 HOH B 588 -24.391 -10.683 -22.143 1.00 0.00 H +HETATM 7474 H2 HOH B 588 44.824 -0.462 12.058 1.00 0.00 H +HETATM 7475 O HOH B 589 -13.007 -10.256 -24.390 1.00 0.00 O +HETATM 7476 O HOH B 589 48.579 -18.881 -0.610 1.00 0.00 O +HETATM 7477 H1 HOH B 589 -13.621 -10.914 -24.715 1.00 0.00 H +HETATM 7478 H1 HOH B 589 49.202 -19.581 -0.413 1.00 0.00 H +HETATM 7479 H2 HOH B 589 -13.159 -10.231 -23.445 1.00 0.00 H +HETATM 7480 H2 HOH B 589 47.735 -19.222 -0.315 1.00 0.00 H +HETATM 7481 O HOH B 590 -9.985 0.749 -42.094 1.00 0.00 O +HETATM 7482 O HOH B 590 48.902 5.835 -7.581 1.00 0.00 O +HETATM 7483 H1 HOH B 590 -10.855 1.034 -42.373 1.00 0.00 H +HETATM 7484 H1 HOH B 590 48.706 5.669 -6.659 1.00 0.00 H +HETATM 7485 H2 HOH B 590 -9.523 0.555 -42.909 1.00 0.00 H +HETATM 7486 H2 HOH B 590 48.141 5.498 -8.053 1.00 0.00 H +HETATM 7487 O HOH B 591 -13.595 -10.219 -27.790 1.00 0.00 O +HETATM 7488 O HOH B 591 49.596 3.010 -0.394 1.00 0.00 O +HETATM 7489 H1 HOH B 591 -12.662 -10.026 -27.884 1.00 0.00 H +HETATM 7490 H1 HOH B 591 48.689 2.932 -0.692 1.00 0.00 H +HETATM 7491 H2 HOH B 591 -13.625 -10.997 -27.234 1.00 0.00 H +HETATM 7492 H2 HOH B 591 50.103 3.126 -1.197 1.00 0.00 H +HETATM 7493 O HOH B 592 -20.815 -12.995 -17.101 1.00 0.00 O +HETATM 7494 O HOH B 592 43.594 3.015 11.455 1.00 0.00 O +HETATM 7495 H1 HOH B 592 -20.015 -13.514 -17.017 1.00 0.00 H +HETATM 7496 H1 HOH B 592 44.259 2.515 10.982 1.00 0.00 H +HETATM 7497 H2 HOH B 592 -20.961 -12.931 -18.045 1.00 0.00 H +HETATM 7498 H2 HOH B 592 43.583 3.869 11.021 1.00 0.00 H +HETATM 7499 O HOH B 593 -4.544 -4.437 -30.058 1.00 0.00 O +HETATM 7500 O HOH B 593 42.828 -18.001 6.652 1.00 0.00 O +HETATM 7501 H1 HOH B 593 -3.785 -4.485 -29.477 1.00 0.00 H +HETATM 7502 H1 HOH B 593 43.380 -18.767 6.495 1.00 0.00 H +HETATM 7503 H2 HOH B 593 -5.078 -5.195 -29.819 1.00 0.00 H +HETATM 7504 H2 HOH B 593 42.077 -18.342 7.139 1.00 0.00 H +HETATM 7505 O HOH B 594 -23.381 -6.006 -13.506 1.00 0.00 O +HETATM 7506 O HOH B 594 52.294 -7.903 -11.948 1.00 0.00 O +HETATM 7507 H1 HOH B 594 -22.833 -5.242 -13.688 1.00 0.00 H +HETATM 7508 H1 HOH B 594 51.772 -7.148 -12.221 1.00 0.00 H +HETATM 7509 H2 HOH B 594 -23.423 -6.049 -12.551 1.00 0.00 H +HETATM 7510 H2 HOH B 594 51.860 -8.221 -11.156 1.00 0.00 H +HETATM 7511 O HOH B 595 -13.026 -6.992 -14.261 1.00 0.00 O +HETATM 7512 O HOH B 595 47.072 -4.322 10.799 1.00 0.00 O +HETATM 7513 H1 HOH B 595 -13.666 -6.445 -14.716 1.00 0.00 H +HETATM 7514 H1 HOH B 595 47.716 -3.797 10.323 1.00 0.00 H +HETATM 7515 H2 HOH B 595 -12.468 -7.339 -14.957 1.00 0.00 H +HETATM 7516 H2 HOH B 595 46.414 -4.548 10.142 1.00 0.00 H +HETATM 7517 O HOH B 596 4.061 -18.869 -25.373 1.00 0.00 O +HETATM 7518 O HOH B 596 50.129 -7.334 -7.273 1.00 0.00 O +HETATM 7519 H1 HOH B 596 4.004 -19.793 -25.129 1.00 0.00 H +HETATM 7520 H1 HOH B 596 50.001 -7.512 -6.341 1.00 0.00 H +HETATM 7521 H2 HOH B 596 4.007 -18.398 -24.541 1.00 0.00 H +HETATM 7522 H2 HOH B 596 49.246 -7.345 -7.643 1.00 0.00 H +HETATM 7523 O HOH B 597 -7.409 -3.572 -20.515 1.00 0.00 O +HETATM 7524 O HOH B 597 46.524 -0.436 -3.208 1.00 0.00 O +HETATM 7525 H1 HOH B 597 -7.565 -2.649 -20.314 1.00 0.00 H +HETATM 7526 H1 HOH B 597 45.732 -0.379 -2.674 1.00 0.00 H +HETATM 7527 H2 HOH B 597 -6.509 -3.598 -20.839 1.00 0.00 H +HETATM 7528 H2 HOH B 597 47.238 -0.253 -2.597 1.00 0.00 H +HETATM 7529 O HOH B 598 2.558 -8.278 -41.284 1.00 0.00 O +HETATM 7530 O HOH B 598 42.397 8.287 1.088 1.00 0.00 O +HETATM 7531 H1 HOH B 598 2.549 -7.703 -40.518 1.00 0.00 H +HETATM 7532 H1 HOH B 598 42.988 9.020 1.262 1.00 0.00 H +HETATM 7533 H2 HOH B 598 3.262 -8.902 -41.109 1.00 0.00 H +HETATM 7534 H2 HOH B 598 41.592 8.512 1.554 1.00 0.00 H +HETATM 7535 O HOH B 599 -8.538 -16.875 -41.652 1.00 0.00 O +HETATM 7536 O HOH B 599 45.398 2.415 13.535 1.00 0.00 O +HETATM 7537 H1 HOH B 599 -7.979 -17.651 -41.690 1.00 0.00 H +HETATM 7538 H1 HOH B 599 44.911 2.453 12.711 1.00 0.00 H +HETATM 7539 H2 HOH B 599 -8.883 -16.784 -42.540 1.00 0.00 H +HETATM 7540 H2 HOH B 599 45.361 3.308 13.877 1.00 0.00 H +HETATM 7541 O HOH B 600 -23.497 -16.768 -19.185 1.00 0.00 O +HETATM 7542 O HOH B 600 47.741 -1.837 -5.408 1.00 0.00 O +HETATM 7543 H1 HOH B 600 -23.816 -17.645 -19.396 1.00 0.00 H +HETATM 7544 H1 HOH B 600 47.373 -1.609 -4.554 1.00 0.00 H +HETATM 7545 H2 HOH B 600 -22.734 -16.647 -19.751 1.00 0.00 H +HETATM 7546 H2 HOH B 600 47.193 -1.368 -6.038 1.00 0.00 H +HETATM 7547 O HOH B 601 -10.479 -0.466 -25.895 1.00 0.00 O +HETATM 7548 O HOH B 601 42.461 0.356 4.745 1.00 0.00 O +HETATM 7549 H1 HOH B 601 -10.552 0.339 -26.408 1.00 0.00 H +HETATM 7550 H1 HOH B 601 43.079 -0.341 4.526 1.00 0.00 H +HETATM 7551 H2 HOH B 601 -9.667 -0.872 -26.200 1.00 0.00 H +HETATM 7552 H2 HOH B 601 41.903 -0.022 5.425 1.00 0.00 H +HETATM 7553 O HOH B 602 -13.853 -13.008 -27.218 1.00 0.00 O +HETATM 7554 O HOH B 602 43.986 -16.008 -11.285 1.00 0.00 O +HETATM 7555 H1 HOH B 602 -13.828 -13.862 -26.786 1.00 0.00 H +HETATM 7556 H1 HOH B 602 44.077 -15.365 -10.582 1.00 0.00 H +HETATM 7557 H2 HOH B 602 -14.231 -13.186 -28.079 1.00 0.00 H +HETATM 7558 H2 HOH B 602 43.165 -16.462 -11.091 1.00 0.00 H +HETATM 7559 O HOH B 603 -8.461 7.459 -22.215 1.00 0.00 O +HETATM 7560 O HOH B 603 46.830 8.577 -9.676 1.00 0.00 O +HETATM 7561 H1 HOH B 603 -8.911 6.761 -22.691 1.00 0.00 H +HETATM 7562 H1 HOH B 603 46.840 9.408 -9.200 1.00 0.00 H +HETATM 7563 H2 HOH B 603 -9.074 7.713 -21.526 1.00 0.00 H +HETATM 7564 H2 HOH B 603 47.233 8.780 -10.521 1.00 0.00 H +HETATM 7565 O HOH B 604 -8.814 -15.997 -17.030 1.00 0.00 O +HETATM 7566 O HOH B 604 41.761 3.320 6.955 1.00 0.00 O +HETATM 7567 H1 HOH B 604 -9.509 -15.339 -17.019 1.00 0.00 H +HETATM 7568 H1 HOH B 604 41.955 3.103 6.043 1.00 0.00 H +HETATM 7569 H2 HOH B 604 -8.581 -16.085 -17.954 1.00 0.00 H +HETATM 7570 H2 HOH B 604 42.588 3.656 7.303 1.00 0.00 H +HETATM 7571 O HOH B 605 -6.735 9.888 -20.494 1.00 0.00 O +HETATM 7572 O HOH B 605 45.839 8.248 -1.183 1.00 0.00 O +HETATM 7573 H1 HOH B 605 -6.944 9.188 -21.112 1.00 0.00 H +HETATM 7574 H1 HOH B 605 46.636 8.110 -1.695 1.00 0.00 H +HETATM 7575 H2 HOH B 605 -7.064 9.571 -19.653 1.00 0.00 H +HETATM 7576 H2 HOH B 605 46.151 8.418 -0.294 1.00 0.00 H +HETATM 7577 O HOH B 606 -14.994 -12.102 -14.888 1.00 0.00 O +HETATM 7578 O HOH B 606 53.016 2.178 14.281 1.00 0.00 O +HETATM 7579 H1 HOH B 606 -15.570 -12.009 -15.647 1.00 0.00 H +HETATM 7580 H1 HOH B 606 53.267 2.687 15.052 1.00 0.00 H +HETATM 7581 H2 HOH B 606 -14.185 -11.660 -15.145 1.00 0.00 H +HETATM 7582 H2 HOH B 606 53.749 2.285 13.674 1.00 0.00 H +HETATM 7583 O HOH B 607 -16.425 -13.089 -23.409 1.00 0.00 O +HETATM 7584 O HOH B 607 37.309 8.264 -5.563 1.00 0.00 O +HETATM 7585 H1 HOH B 607 -16.448 -14.045 -23.436 1.00 0.00 H +HETATM 7586 H1 HOH B 607 37.978 7.755 -6.019 1.00 0.00 H +HETATM 7587 H2 HOH B 607 -15.585 -12.880 -22.999 1.00 0.00 H +HETATM 7588 H2 HOH B 607 36.524 7.718 -5.601 1.00 0.00 H +HETATM 7589 O HOH B 608 -7.473 9.758 -37.467 1.00 0.00 O +HETATM 7590 O HOH B 608 39.573 6.681 5.001 1.00 0.00 O +HETATM 7591 H1 HOH B 608 -7.622 9.023 -36.871 1.00 0.00 H +HETATM 7592 H1 HOH B 608 39.391 6.634 4.063 1.00 0.00 H +HETATM 7593 H2 HOH B 608 -7.756 9.434 -38.322 1.00 0.00 H +HETATM 7594 H2 HOH B 608 40.081 7.486 5.106 1.00 0.00 H +HETATM 7595 O HOH B 609 -14.542 7.043 -37.744 1.00 0.00 O +HETATM 7596 O HOH B 609 48.908 1.866 2.467 1.00 0.00 O +HETATM 7597 H1 HOH B 609 -15.439 7.261 -37.998 1.00 0.00 H +HETATM 7598 H1 HOH B 609 47.956 1.773 2.492 1.00 0.00 H +HETATM 7599 H2 HOH B 609 -14.004 7.357 -38.471 1.00 0.00 H +HETATM 7600 H2 HOH B 609 49.148 1.640 1.569 1.00 0.00 H +HETATM 7601 O HOH B 610 -5.943 9.210 -14.816 1.00 0.00 O +HETATM 7602 O HOH B 610 48.584 1.180 -6.781 1.00 0.00 O +HETATM 7603 H1 HOH B 610 -6.429 8.392 -14.919 1.00 0.00 H +HETATM 7604 H1 HOH B 610 49.114 1.620 -7.446 1.00 0.00 H +HETATM 7605 H2 HOH B 610 -5.642 9.198 -13.907 1.00 0.00 H +HETATM 7606 H2 HOH B 610 48.031 0.575 -7.276 1.00 0.00 H +HETATM 7607 O HOH B 611 -23.250 -14.132 -33.504 1.00 0.00 O +HETATM 7608 O HOH B 611 39.069 -14.005 -11.240 1.00 0.00 O +HETATM 7609 H1 HOH B 611 -23.723 -13.865 -34.292 1.00 0.00 H +HETATM 7610 H1 HOH B 611 39.631 -13.338 -11.635 1.00 0.00 H +HETATM 7611 H2 HOH B 611 -22.451 -13.605 -33.513 1.00 0.00 H +HETATM 7612 H2 HOH B 611 39.604 -14.387 -10.544 1.00 0.00 H +HETATM 7613 O HOH B 612 -13.220 2.721 -22.362 1.00 0.00 O +HETATM 7614 O HOH B 612 52.640 3.412 -13.046 1.00 0.00 O +HETATM 7615 H1 HOH B 612 -13.187 1.773 -22.239 1.00 0.00 H +HETATM 7616 H1 HOH B 612 53.095 4.182 -12.705 1.00 0.00 H +HETATM 7617 H2 HOH B 612 -13.851 2.849 -23.071 1.00 0.00 H +HETATM 7618 H2 HOH B 612 51.769 3.732 -13.282 1.00 0.00 H +HETATM 7619 O HOH B 613 -13.285 5.521 -35.820 1.00 0.00 O +HETATM 7620 O HOH B 613 42.823 2.289 14.968 1.00 0.00 O +HETATM 7621 H1 HOH B 613 -13.478 6.003 -35.017 1.00 0.00 H +HETATM 7622 H1 HOH B 613 42.236 2.179 14.220 1.00 0.00 H +HETATM 7623 H2 HOH B 613 -13.612 6.084 -36.522 1.00 0.00 H +HETATM 7624 H2 HOH B 613 43.702 2.214 14.595 1.00 0.00 H +HETATM 7625 O HOH B 614 -21.697 -1.403 -32.169 1.00 0.00 O +HETATM 7626 O HOH B 614 35.765 -16.627 -7.308 1.00 0.00 O +HETATM 7627 H1 HOH B 614 -21.188 -0.856 -31.571 1.00 0.00 H +HETATM 7628 H1 HOH B 614 35.620 -17.541 -7.550 1.00 0.00 H +HETATM 7629 H2 HOH B 614 -21.317 -1.233 -33.031 1.00 0.00 H +HETATM 7630 H2 HOH B 614 35.701 -16.619 -6.353 1.00 0.00 H +HETATM 7631 O HOH B 615 -10.405 -4.654 -37.354 1.00 0.00 O +HETATM 7632 O HOH B 615 50.968 0.667 14.989 1.00 0.00 O +HETATM 7633 H1 HOH B 615 -10.254 -5.592 -37.468 1.00 0.00 H +HETATM 7634 H1 HOH B 615 50.336 1.343 14.747 1.00 0.00 H +HETATM 7635 H2 HOH B 615 -10.989 -4.416 -38.074 1.00 0.00 H +HETATM 7636 H2 HOH B 615 51.808 0.998 14.669 1.00 0.00 H +HETATM 7637 O HOH B 616 -22.204 -15.509 -31.055 1.00 0.00 O +HETATM 7638 O HOH B 616 44.324 -15.250 13.074 1.00 0.00 O +HETATM 7639 H1 HOH B 616 -22.680 -15.168 -31.812 1.00 0.00 H +HETATM 7640 H1 HOH B 616 44.194 -15.351 14.017 1.00 0.00 H +HETATM 7641 H2 HOH B 616 -22.528 -14.995 -30.316 1.00 0.00 H +HETATM 7642 H2 HOH B 616 43.595 -14.699 12.788 1.00 0.00 H +HETATM 7643 O HOH B 617 -14.650 7.884 -34.529 1.00 0.00 O +HETATM 7644 O HOH B 617 40.683 -19.186 14.472 1.00 0.00 O +HETATM 7645 H1 HOH B 617 -14.950 7.876 -35.437 1.00 0.00 H +HETATM 7646 H1 HOH B 617 40.865 -18.377 13.995 1.00 0.00 H +HETATM 7647 H2 HOH B 617 -15.225 8.512 -34.092 1.00 0.00 H +HETATM 7648 H2 HOH B 617 40.552 -19.843 13.788 1.00 0.00 H +HETATM 7649 O HOH B 618 -12.644 0.202 -21.874 1.00 0.00 O +HETATM 7650 O HOH B 618 48.244 1.863 11.382 1.00 0.00 O +HETATM 7651 H1 HOH B 618 -12.751 -0.671 -22.251 1.00 0.00 H +HETATM 7652 H1 HOH B 618 48.341 1.584 12.293 1.00 0.00 H +HETATM 7653 H2 HOH B 618 -12.030 0.077 -21.149 1.00 0.00 H +HETATM 7654 H2 HOH B 618 48.768 1.237 10.882 1.00 0.00 H +HETATM 7655 O HOH B 619 3.681 5.704 -30.940 1.00 0.00 O +HETATM 7656 O HOH B 619 40.376 6.244 -11.064 1.00 0.00 O +HETATM 7657 H1 HOH B 619 3.877 6.545 -30.527 1.00 0.00 H +HETATM 7658 H1 HOH B 619 40.459 5.523 -10.440 1.00 0.00 H +HETATM 7659 H2 HOH B 619 2.727 5.692 -31.020 1.00 0.00 H +HETATM 7660 H2 HOH B 619 39.556 6.675 -10.826 1.00 0.00 H +HETATM 7661 O HOH B 620 -10.512 -13.447 -40.675 1.00 0.00 O +HETATM 7662 O HOH B 620 44.904 6.277 1.558 1.00 0.00 O +HETATM 7663 H1 HOH B 620 -11.304 -12.984 -40.951 1.00 0.00 H +HETATM 7664 H1 HOH B 620 45.359 6.071 2.374 1.00 0.00 H +HETATM 7665 H2 HOH B 620 -10.821 -14.092 -40.039 1.00 0.00 H +HETATM 7666 H2 HOH B 620 44.737 7.219 1.607 1.00 0.00 H +HETATM 7667 O HOH B 621 -19.372 9.334 -24.901 1.00 0.00 O +HETATM 7668 O HOH B 621 51.884 3.263 9.313 1.00 0.00 O +HETATM 7669 H1 HOH B 621 -19.238 9.483 -23.965 1.00 0.00 H +HETATM 7670 H1 HOH B 621 51.533 3.367 8.429 1.00 0.00 H +HETATM 7671 H2 HOH B 621 -19.757 10.150 -25.221 1.00 0.00 H +HETATM 7672 H2 HOH B 621 51.124 3.370 9.887 1.00 0.00 H +HETATM 7673 O HOH B 622 -13.866 -0.319 -37.035 1.00 0.00 O +HETATM 7674 O HOH B 622 42.623 -4.191 7.589 1.00 0.00 O +HETATM 7675 H1 HOH B 622 -14.516 -0.672 -37.642 1.00 0.00 H +HETATM 7676 H1 HOH B 622 42.049 -4.449 8.311 1.00 0.00 H +HETATM 7677 H2 HOH B 622 -14.377 0.192 -36.407 1.00 0.00 H +HETATM 7678 H2 HOH B 622 42.622 -3.234 7.613 1.00 0.00 H +HETATM 7679 O HOH B 623 -11.281 -15.060 -38.481 1.00 0.00 O +HETATM 7680 O HOH B 623 52.039 7.745 2.895 1.00 0.00 O +HETATM 7681 H1 HOH B 623 -10.689 -15.069 -37.729 1.00 0.00 H +HETATM 7682 H1 HOH B 623 52.421 8.267 3.599 1.00 0.00 H +HETATM 7683 H2 HOH B 623 -11.974 -15.678 -38.248 1.00 0.00 H +HETATM 7684 H2 HOH B 623 52.610 7.902 2.142 1.00 0.00 H +HETATM 7685 O HOH B 624 -21.045 4.419 -23.777 1.00 0.00 O +HETATM 7686 O HOH B 624 49.770 3.973 10.939 1.00 0.00 O +HETATM 7687 H1 HOH B 624 -20.166 4.043 -23.822 1.00 0.00 H +HETATM 7688 H1 HOH B 624 49.259 3.192 11.149 1.00 0.00 H +HETATM 7689 H2 HOH B 624 -20.955 5.287 -24.170 1.00 0.00 H +HETATM 7690 H2 HOH B 624 49.210 4.474 10.346 1.00 0.00 H +HETATM 7691 O HOH B 625 -24.334 1.292 -38.446 1.00 0.00 O +HETATM 7692 O HOH B 625 49.166 -3.189 9.201 1.00 0.00 O +HETATM 7693 H1 HOH B 625 -23.441 0.969 -38.562 1.00 0.00 H +HETATM 7694 H1 HOH B 625 49.729 -3.799 9.678 1.00 0.00 H +HETATM 7695 H2 HOH B 625 -24.882 0.651 -38.900 1.00 0.00 H +HETATM 7696 H2 HOH B 625 49.057 -3.588 8.338 1.00 0.00 H +HETATM 7697 O HOH B 626 -8.611 5.696 -38.399 1.00 0.00 O +HETATM 7698 O HOH B 626 49.111 -0.706 10.379 1.00 0.00 O +HETATM 7699 H1 HOH B 626 -8.731 4.914 -38.939 1.00 0.00 H +HETATM 7700 H1 HOH B 626 49.230 -1.515 9.881 1.00 0.00 H +HETATM 7701 H2 HOH B 626 -9.452 5.813 -37.956 1.00 0.00 H +HETATM 7702 H2 HOH B 626 49.824 -0.709 11.017 1.00 0.00 H +HETATM 7703 O HOH B 627 -10.154 0.143 -29.954 1.00 0.00 O +HETATM 7704 O HOH B 627 41.146 0.678 -12.511 1.00 0.00 O +HETATM 7705 H1 HOH B 627 -9.911 1.030 -30.220 1.00 0.00 H +HETATM 7706 H1 HOH B 627 40.241 0.717 -12.821 1.00 0.00 H +HETATM 7707 H2 HOH B 627 -9.327 -0.267 -29.700 1.00 0.00 H +HETATM 7708 H2 HOH B 627 41.497 1.551 -12.685 1.00 0.00 H +HETATM 7709 O HOH B 628 -6.764 1.286 -21.695 1.00 0.00 O +HETATM 7710 O HOH B 628 39.548 3.547 14.759 1.00 0.00 O +HETATM 7711 H1 HOH B 628 -7.259 2.013 -21.317 1.00 0.00 H +HETATM 7712 H1 HOH B 628 39.403 2.611 14.619 1.00 0.00 H +HETATM 7713 H2 HOH B 628 -7.167 0.502 -21.322 1.00 0.00 H +HETATM 7714 H2 HOH B 628 40.235 3.587 15.424 1.00 0.00 H +HETATM 7715 O HOH B 629 -11.529 4.787 -21.242 1.00 0.00 O +HETATM 7716 O HOH B 629 50.326 5.598 6.498 1.00 0.00 O +HETATM 7717 H1 HOH B 629 -11.884 4.068 -21.765 1.00 0.00 H +HETATM 7718 H1 HOH B 629 50.456 5.608 5.549 1.00 0.00 H +HETATM 7719 H2 HOH B 629 -11.045 5.323 -21.870 1.00 0.00 H +HETATM 7720 H2 HOH B 629 50.265 4.670 6.722 1.00 0.00 H +HETATM 7721 O HOH B 630 -19.694 2.304 -26.560 1.00 0.00 O +HETATM 7722 O HOH B 630 47.286 9.302 11.978 1.00 0.00 O +HETATM 7723 H1 HOH B 630 -19.095 3.050 -26.529 1.00 0.00 H +HETATM 7724 H1 HOH B 630 47.148 10.090 12.504 1.00 0.00 H +HETATM 7725 H2 HOH B 630 -19.161 1.558 -26.284 1.00 0.00 H +HETATM 7726 H2 HOH B 630 48.222 9.119 12.061 1.00 0.00 H +HETATM 7727 O HOH B 631 -18.574 1.211 -36.380 1.00 0.00 O +HETATM 7728 O HOH B 631 41.255 5.346 8.922 1.00 0.00 O +HETATM 7729 H1 HOH B 631 -17.918 1.594 -35.798 1.00 0.00 H +HETATM 7730 H1 HOH B 631 41.763 5.741 8.213 1.00 0.00 H +HETATM 7731 H2 HOH B 631 -19.390 1.249 -35.881 1.00 0.00 H +HETATM 7732 H2 HOH B 631 40.895 4.545 8.542 1.00 0.00 H +HETATM 7733 O HOH B 632 5.637 1.756 -13.289 1.00 0.00 O +HETATM 7734 O HOH B 632 44.088 -17.632 11.784 1.00 0.00 O +HETATM 7735 H1 HOH B 632 4.942 1.834 -12.635 1.00 0.00 H +HETATM 7736 H1 HOH B 632 43.720 -18.374 12.263 1.00 0.00 H +HETATM 7737 H2 HOH B 632 5.572 0.855 -13.603 1.00 0.00 H +HETATM 7738 H2 HOH B 632 44.097 -16.917 12.420 1.00 0.00 H +HETATM 7739 O HOH B 633 -6.887 7.486 -35.405 1.00 0.00 O +HETATM 7740 O HOH B 633 39.198 0.787 14.786 1.00 0.00 O +HETATM 7741 H1 HOH B 633 -7.733 7.103 -35.175 1.00 0.00 H +HETATM 7742 H1 HOH B 633 38.324 0.674 14.413 1.00 0.00 H +HETATM 7743 H2 HOH B 633 -6.500 6.863 -36.020 1.00 0.00 H +HETATM 7744 H2 HOH B 633 39.792 0.475 14.105 1.00 0.00 H +HETATM 7745 O HOH B 634 -22.062 -1.399 -37.621 1.00 0.00 O +HETATM 7746 O HOH B 634 47.326 -0.107 16.628 1.00 0.00 O +HETATM 7747 H1 HOH B 634 -22.709 -1.560 -36.933 1.00 0.00 H +HETATM 7748 H1 HOH B 634 46.438 -0.287 16.319 1.00 0.00 H +HETATM 7749 H2 HOH B 634 -21.217 -1.534 -37.192 1.00 0.00 H +HETATM 7750 H2 HOH B 634 47.637 -0.945 16.968 1.00 0.00 H +HETATM 7751 O HOH B 635 -10.066 8.596 -35.773 1.00 0.00 O +HETATM 7752 O HOH B 635 46.265 0.889 2.603 1.00 0.00 O +HETATM 7753 H1 HOH B 635 -9.616 7.961 -35.217 1.00 0.00 H +HETATM 7754 H1 HOH B 635 46.679 0.140 3.031 1.00 0.00 H +HETATM 7755 H2 HOH B 635 -10.405 8.078 -36.503 1.00 0.00 H +HETATM 7756 H2 HOH B 635 46.517 0.810 1.683 1.00 0.00 H +HETATM 7757 O HOH B 636 -0.053 4.530 -29.039 1.00 0.00 O +HETATM 7758 O HOH B 636 43.429 -2.579 13.821 1.00 0.00 O +HETATM 7759 H1 HOH B 636 0.525 3.797 -29.247 1.00 0.00 H +HETATM 7760 H1 HOH B 636 43.579 -2.093 14.632 1.00 0.00 H +HETATM 7761 H2 HOH B 636 0.177 5.206 -29.677 1.00 0.00 H +HETATM 7762 H2 HOH B 636 44.299 -2.873 13.552 1.00 0.00 H +HETATM 7763 O HOH B 637 -17.876 -1.282 -40.765 1.00 0.00 O +HETATM 7764 O HOH B 637 50.322 7.415 16.309 1.00 0.00 O +HETATM 7765 H1 HOH B 637 -18.468 -0.667 -41.198 1.00 0.00 H +HETATM 7766 H1 HOH B 637 49.424 7.175 16.536 1.00 0.00 H +HETATM 7767 H2 HOH B 637 -18.375 -2.097 -40.710 1.00 0.00 H +HETATM 7768 H2 HOH B 637 50.231 8.007 15.562 1.00 0.00 H +HETATM 7769 O HOH B 638 -18.520 7.202 -13.206 1.00 0.00 O +HETATM 7770 O HOH B 638 50.230 8.618 10.365 1.00 0.00 O +HETATM 7771 H1 HOH B 638 -19.116 7.365 -13.938 1.00 0.00 H +HETATM 7772 H1 HOH B 638 50.777 8.177 11.016 1.00 0.00 H +HETATM 7773 H2 HOH B 638 -19.010 6.623 -12.622 1.00 0.00 H +HETATM 7774 H2 HOH B 638 50.277 9.544 10.600 1.00 0.00 H +HETATM 7775 O HOH B 639 -7.935 -1.119 -21.902 1.00 0.00 O +HETATM 7776 O HOH B 639 43.640 5.427 15.964 1.00 0.00 O +HETATM 7777 H1 HOH B 639 -7.868 -1.830 -22.539 1.00 0.00 H +HETATM 7778 H1 HOH B 639 42.975 5.812 16.535 1.00 0.00 H +HETATM 7779 H2 HOH B 639 -8.678 -0.596 -22.203 1.00 0.00 H +HETATM 7780 H2 HOH B 639 43.197 5.310 15.124 1.00 0.00 H +HETATM 7781 O HOH B 640 -17.107 2.903 -39.753 1.00 0.00 O +HETATM 7782 O HOH B 640 52.011 4.842 3.378 1.00 0.00 O +HETATM 7783 H1 HOH B 640 -16.799 3.666 -40.241 1.00 0.00 H +HETATM 7784 H1 HOH B 640 51.609 4.793 2.511 1.00 0.00 H +HETATM 7785 H2 HOH B 640 -16.726 3.006 -38.881 1.00 0.00 H +HETATM 7786 H2 HOH B 640 52.322 5.744 3.448 1.00 0.00 H +HETATM 7787 O HOH B 641 -13.996 3.292 -26.027 1.00 0.00 O +HETATM 7788 O HOH B 641 35.526 5.506 9.810 1.00 0.00 O +HETATM 7789 H1 HOH B 641 -14.744 3.021 -25.495 1.00 0.00 H +HETATM 7790 H1 HOH B 641 35.413 4.710 10.329 1.00 0.00 H +HETATM 7791 H2 HOH B 641 -13.858 2.565 -26.635 1.00 0.00 H +HETATM 7792 H2 HOH B 641 36.466 5.546 9.633 1.00 0.00 H +HETATM 7793 O HOH B 642 -8.927 4.915 -29.131 1.00 0.00 O +HETATM 7794 O HOH B 642 44.361 5.100 -10.361 1.00 0.00 O +HETATM 7795 H1 HOH B 642 -8.126 5.025 -29.643 1.00 0.00 H +HETATM 7796 H1 HOH B 642 45.081 5.170 -10.987 1.00 0.00 H +HETATM 7797 H2 HOH B 642 -9.291 4.082 -29.431 1.00 0.00 H +HETATM 7798 H2 HOH B 642 43.921 5.949 -10.406 1.00 0.00 H +HETATM 7799 O HOH B 643 -15.205 -14.748 -37.397 1.00 0.00 O +HETATM 7800 O HOH B 643 41.114 -3.158 12.314 1.00 0.00 O +HETATM 7801 H1 HOH B 643 -15.521 -14.515 -38.270 1.00 0.00 H +HETATM 7802 H1 HOH B 643 41.005 -4.065 12.602 1.00 0.00 H +HETATM 7803 H2 HOH B 643 -14.953 -15.668 -37.470 1.00 0.00 H +HETATM 7804 H2 HOH B 643 41.972 -2.901 12.652 1.00 0.00 H +HETATM 7805 O HOH B 644 -20.099 -0.039 -30.576 1.00 0.00 O +HETATM 7806 O HOH B 644 45.547 -16.632 8.679 1.00 0.00 O +HETATM 7807 H1 HOH B 644 -20.528 0.770 -30.299 1.00 0.00 H +HETATM 7808 H1 HOH B 644 44.743 -16.725 9.190 1.00 0.00 H +HETATM 7809 H2 HOH B 644 -19.338 -0.116 -30.000 1.00 0.00 H +HETATM 7810 H2 HOH B 644 46.137 -17.296 9.035 1.00 0.00 H +HETATM 7811 O HOH B 645 -21.125 -4.702 -39.935 1.00 0.00 O +HETATM 7812 O HOH B 645 46.966 8.766 14.753 1.00 0.00 O +HETATM 7813 H1 HOH B 645 -20.736 -4.044 -40.511 1.00 0.00 H +HETATM 7814 H1 HOH B 645 46.016 8.760 14.635 1.00 0.00 H +HETATM 7815 H2 HOH B 645 -20.572 -4.694 -39.154 1.00 0.00 H +HETATM 7816 H2 HOH B 645 47.319 8.611 13.877 1.00 0.00 H +HETATM 7817 O HOH B 646 -20.193 -2.405 -34.216 1.00 0.00 O +HETATM 7818 O HOH B 646 44.112 -7.529 -0.370 1.00 0.00 O +HETATM 7819 H1 HOH B 646 -20.141 -2.024 -35.092 1.00 0.00 H +HETATM 7820 H1 HOH B 646 44.386 -6.975 -1.100 1.00 0.00 H +HETATM 7821 H2 HOH B 646 -20.780 -3.154 -34.314 1.00 0.00 H +HETATM 7822 H2 HOH B 646 44.877 -8.073 -0.181 1.00 0.00 H +HETATM 7823 O HOH B 647 -13.208 9.177 -29.046 1.00 0.00 O +HETATM 7824 O HOH B 647 40.497 1.820 -8.652 1.00 0.00 O +HETATM 7825 H1 HOH B 647 -12.412 8.836 -28.638 1.00 0.00 H +HETATM 7826 H1 HOH B 647 41.112 2.151 -9.307 1.00 0.00 H +HETATM 7827 H2 HOH B 647 -13.543 9.820 -28.420 1.00 0.00 H +HETATM 7828 H2 HOH B 647 41.016 1.749 -7.850 1.00 0.00 H +HETATM 7829 O HOH B 648 -13.101 9.238 -42.391 1.00 0.00 O +HETATM 7830 O HOH B 648 36.904 0.735 9.181 1.00 0.00 O +HETATM 7831 H1 HOH B 648 -13.228 8.915 -43.283 1.00 0.00 H +HETATM 7832 H1 HOH B 648 37.154 0.067 8.543 1.00 0.00 H +HETATM 7833 H2 HOH B 648 -13.646 10.024 -42.341 1.00 0.00 H +HETATM 7834 H2 HOH B 648 37.590 1.399 9.115 1.00 0.00 H +HETATM 7835 O HOH B 649 -14.208 -5.850 -25.212 1.00 0.00 O +HETATM 7836 O HOH B 649 43.041 6.016 6.912 1.00 0.00 O +HETATM 7837 H1 HOH B 649 -14.666 -6.687 -25.292 1.00 0.00 H +HETATM 7838 H1 HOH B 649 43.053 6.463 6.066 1.00 0.00 H +HETATM 7839 H2 HOH B 649 -13.435 -5.945 -25.768 1.00 0.00 H +HETATM 7840 H2 HOH B 649 43.870 6.261 7.324 1.00 0.00 H +HETATM 7841 O HOH B 650 -17.667 4.681 -36.121 1.00 0.00 O +HETATM 7842 O HOH B 650 46.473 -17.995 14.984 1.00 0.00 O +HETATM 7843 H1 HOH B 650 -17.058 4.198 -36.679 1.00 0.00 H +HETATM 7844 H1 HOH B 650 45.593 -18.194 14.664 1.00 0.00 H +HETATM 7845 H2 HOH B 650 -18.320 5.033 -36.726 1.00 0.00 H +HETATM 7846 H2 HOH B 650 46.349 -17.776 15.907 1.00 0.00 H +HETATM 7847 O HOH B 651 -23.591 -2.408 -40.075 1.00 0.00 O +HETATM 7848 O HOH B 651 47.789 0.908 14.027 1.00 0.00 O +HETATM 7849 H1 HOH B 651 -22.997 -2.353 -39.326 1.00 0.00 H +HETATM 7850 H1 HOH B 651 46.982 1.403 13.883 1.00 0.00 H +HETATM 7851 H2 HOH B 651 -23.066 -2.117 -40.820 1.00 0.00 H +HETATM 7852 H2 HOH B 651 48.067 1.154 14.909 1.00 0.00 H +HETATM 7853 O HOH B 652 -17.459 5.870 -30.128 1.00 0.00 O +HETATM 7854 O HOH B 652 37.538 5.857 13.293 1.00 0.00 O +HETATM 7855 H1 HOH B 652 -17.611 6.806 -30.000 1.00 0.00 H +HETATM 7856 H1 HOH B 652 36.658 6.195 13.131 1.00 0.00 H +HETATM 7857 H2 HOH B 652 -16.511 5.768 -30.044 1.00 0.00 H +HETATM 7858 H2 HOH B 652 37.438 5.281 14.051 1.00 0.00 H +HETATM 7859 O HOH B 653 -14.403 5.319 -31.630 1.00 0.00 O +HETATM 7860 O HOH B 653 47.735 8.151 9.007 1.00 0.00 O +HETATM 7861 H1 HOH B 653 -14.311 6.018 -30.982 1.00 0.00 H +HETATM 7862 H1 HOH B 653 48.491 8.162 9.594 1.00 0.00 H +HETATM 7863 H2 HOH B 653 -14.841 5.737 -32.372 1.00 0.00 H +HETATM 7864 H2 HOH B 653 47.542 9.075 8.847 1.00 0.00 H +HETATM 7865 O HOH B 654 -11.516 -18.134 -33.537 1.00 0.00 O +HETATM 7866 O HOH B 654 42.533 9.473 11.257 1.00 0.00 O +HETATM 7867 H1 HOH B 654 -10.738 -18.630 -33.281 1.00 0.00 H +HETATM 7868 H1 HOH B 654 43.033 8.939 11.874 1.00 0.00 H +HETATM 7869 H2 HOH B 654 -11.733 -17.612 -32.765 1.00 0.00 H +HETATM 7870 H2 HOH B 654 43.165 9.714 10.580 1.00 0.00 H +HETATM 7871 O HOH B 655 -13.466 2.086 -41.200 1.00 0.00 O +HETATM 7872 O HOH B 655 51.507 -18.082 8.554 1.00 0.00 O +HETATM 7873 H1 HOH B 655 -13.501 1.202 -41.566 1.00 0.00 H +HETATM 7874 H1 HOH B 655 51.143 -18.230 9.427 1.00 0.00 H +HETATM 7875 H2 HOH B 655 -13.938 2.627 -41.833 1.00 0.00 H +HETATM 7876 H2 HOH B 655 52.411 -18.390 8.616 1.00 0.00 H +HETATM 7877 O HOH B 656 -23.757 -5.443 -40.712 1.00 0.00 O +HETATM 7878 O HOH B 656 44.523 1.485 6.712 1.00 0.00 O +HETATM 7879 H1 HOH B 656 -24.386 -4.732 -40.593 1.00 0.00 H +HETATM 7880 H1 HOH B 656 43.859 1.405 6.027 1.00 0.00 H +HETATM 7881 H2 HOH B 656 -22.906 -5.043 -40.535 1.00 0.00 H +HETATM 7882 H2 HOH B 656 44.614 0.599 7.063 1.00 0.00 H +HETATM 7883 O HOH B 657 -8.519 3.697 -35.206 1.00 0.00 O +HETATM 7884 O HOH B 657 50.163 -16.829 15.592 1.00 0.00 O +HETATM 7885 H1 HOH B 657 -8.458 3.587 -36.155 1.00 0.00 H +HETATM 7886 H1 HOH B 657 49.800 -17.698 15.416 1.00 0.00 H +HETATM 7887 H2 HOH B 657 -7.615 3.824 -34.920 1.00 0.00 H +HETATM 7888 H2 HOH B 657 50.682 -16.625 14.814 1.00 0.00 H +HETATM 7889 O HOH B 658 -16.694 -4.549 -24.918 1.00 0.00 O +HETATM 7890 O HOH B 658 52.730 -4.461 12.762 1.00 0.00 O +HETATM 7891 H1 HOH B 658 -16.991 -4.580 -24.009 1.00 0.00 H +HETATM 7892 H1 HOH B 658 53.403 -3.781 12.720 1.00 0.00 H +HETATM 7893 H2 HOH B 658 -15.917 -5.108 -24.937 1.00 0.00 H +HETATM 7894 H2 HOH B 658 51.922 -3.987 12.957 1.00 0.00 H +HETATM 7895 O HOH B 659 -20.007 2.376 -32.240 1.00 0.00 O +HETATM 7896 O HOH B 659 48.693 -18.632 6.855 1.00 0.00 O +HETATM 7897 H1 HOH B 659 -20.546 2.826 -31.589 1.00 0.00 H +HETATM 7898 H1 HOH B 659 49.593 -18.582 7.178 1.00 0.00 H +HETATM 7899 H2 HOH B 659 -19.316 3.003 -32.454 1.00 0.00 H +HETATM 7900 H2 HOH B 659 48.568 -19.555 6.635 1.00 0.00 H +HETATM 7901 O HOH B 660 -12.742 3.073 -31.920 1.00 0.00 O +HETATM 7902 O HOH B 660 43.881 -18.919 14.998 1.00 0.00 O +HETATM 7903 H1 HOH B 660 -12.458 3.067 -32.834 1.00 0.00 H +HETATM 7904 H1 HOH B 660 43.224 -18.778 15.680 1.00 0.00 H +HETATM 7905 H2 HOH B 660 -13.422 3.746 -31.884 1.00 0.00 H +HETATM 7906 H2 HOH B 660 43.817 -19.853 14.794 1.00 0.00 H +HETATM 7907 O HOH B 661 -21.064 2.163 -28.971 1.00 0.00 O +HETATM 7908 O HOH B 661 45.764 1.828 10.021 1.00 0.00 O +HETATM 7909 H1 HOH B 661 -20.727 2.919 -29.452 1.00 0.00 H +HETATM 7910 H1 HOH B 661 45.924 2.313 9.211 1.00 0.00 H +HETATM 7911 H2 HOH B 661 -20.554 2.146 -28.161 1.00 0.00 H +HETATM 7912 H2 HOH B 661 46.624 1.763 10.436 1.00 0.00 H +HETATM 7913 O HOH B 662 -4.286 -17.154 -41.727 1.00 0.00 O +HETATM 7914 O HOH B 662 50.760 -2.925 13.251 1.00 0.00 O +HETATM 7915 H1 HOH B 662 -3.939 -17.838 -42.300 1.00 0.00 H +HETATM 7916 H1 HOH B 662 50.869 -2.494 14.099 1.00 0.00 H +HETATM 7917 H2 HOH B 662 -5.147 -17.478 -41.462 1.00 0.00 H +HETATM 7918 H2 HOH B 662 50.173 -3.659 13.429 1.00 0.00 H +HETATM 7919 O HOH B 663 3.805 -17.764 -22.994 1.00 0.00 O +HETATM 7920 O HOH B 663 42.907 6.225 13.150 1.00 0.00 O +HETATM 7921 H1 HOH B 663 3.003 -17.977 -22.516 1.00 0.00 H +HETATM 7922 H1 HOH B 663 41.982 6.099 12.937 1.00 0.00 H +HETATM 7923 H2 HOH B 663 4.057 -16.900 -22.669 1.00 0.00 H +HETATM 7924 H2 HOH B 663 43.348 6.240 12.301 1.00 0.00 H +HETATM 7925 O HOH B 664 -5.151 8.716 -33.838 1.00 0.00 O +HETATM 7926 O HOH B 664 50.081 0.724 -9.367 1.00 0.00 O +HETATM 7927 H1 HOH B 664 -5.690 9.104 -33.149 1.00 0.00 H +HETATM 7928 H1 HOH B 664 49.996 0.581 -10.310 1.00 0.00 H +HETATM 7929 H2 HOH B 664 -5.774 8.476 -34.524 1.00 0.00 H +HETATM 7930 H2 HOH B 664 50.651 0.016 -9.068 1.00 0.00 H +HETATM 7931 O HOH B 665 -23.380 -20.191 -17.408 1.00 0.00 O +HETATM 7932 O HOH B 665 42.768 7.361 4.539 1.00 0.00 O +HETATM 7933 H1 HOH B 665 -22.595 -20.120 -17.951 1.00 0.00 H +HETATM 7934 H1 HOH B 665 42.457 7.090 3.675 1.00 0.00 H +HETATM 7935 H2 HOH B 665 -23.130 -19.797 -16.572 1.00 0.00 H +HETATM 7936 H2 HOH B 665 42.169 8.060 4.801 1.00 0.00 H +HETATM 7937 O HOH B 666 -23.590 -3.499 -27.228 1.00 0.00 O +HETATM 7938 O HOH B 666 51.426 8.537 -9.892 1.00 0.00 O +HETATM 7939 H1 HOH B 666 -24.194 -3.933 -26.625 1.00 0.00 H +HETATM 7940 H1 HOH B 666 51.290 7.611 -10.092 1.00 0.00 H +HETATM 7941 H2 HOH B 666 -24.065 -2.724 -27.527 1.00 0.00 H +HETATM 7942 H2 HOH B 666 50.758 8.994 -10.403 1.00 0.00 H +HETATM 7943 O HOH B 667 -17.633 3.992 -33.160 1.00 0.00 O +HETATM 7944 O HOH B 667 44.714 -19.010 -11.970 1.00 0.00 O +HETATM 7945 H1 HOH B 667 -17.533 4.900 -32.875 1.00 0.00 H +HETATM 7946 H1 HOH B 667 44.030 -19.680 -11.994 1.00 0.00 H +HETATM 7947 H2 HOH B 667 -17.503 4.022 -34.108 1.00 0.00 H +HETATM 7948 H2 HOH B 667 44.301 -18.232 -12.343 1.00 0.00 H +HETATM 7949 O HOH B 668 -13.939 -18.742 -27.423 1.00 0.00 O +HETATM 7950 O HOH B 668 43.661 8.982 -2.608 1.00 0.00 O +HETATM 7951 H1 HOH B 668 -13.773 -18.714 -26.480 1.00 0.00 H +HETATM 7952 H1 HOH B 668 44.240 8.660 -1.918 1.00 0.00 H +HETATM 7953 H2 HOH B 668 -13.664 -17.882 -27.740 1.00 0.00 H +HETATM 7954 H2 HOH B 668 43.139 9.663 -2.184 1.00 0.00 H +HETATM 7955 O HOH B 669 -13.063 -0.966 -17.805 1.00 0.00 O +HETATM 7956 O HOH B 669 48.461 -3.325 0.720 1.00 0.00 O +HETATM 7957 H1 HOH B 669 -12.332 -0.855 -18.413 1.00 0.00 H +HETATM 7958 H1 HOH B 669 48.093 -4.205 0.792 1.00 0.00 H +HETATM 7959 H2 HOH B 669 -12.892 -0.334 -17.107 1.00 0.00 H +HETATM 7960 H2 HOH B 669 47.822 -2.840 0.197 1.00 0.00 H +HETATM 7961 O HOH B 670 -21.041 -0.813 -24.944 1.00 0.00 O +HETATM 7962 O HOH B 670 44.051 8.401 14.652 1.00 0.00 O +HETATM 7963 H1 HOH B 670 -21.930 -0.620 -24.645 1.00 0.00 H +HETATM 7964 H1 HOH B 670 43.725 7.817 13.967 1.00 0.00 H +HETATM 7965 H2 HOH B 670 -20.477 -0.509 -24.234 1.00 0.00 H +HETATM 7966 H2 HOH B 670 43.649 8.074 15.457 1.00 0.00 H +HETATM 7967 O HOH B 671 1.966 -11.665 -28.438 1.00 0.00 O +HETATM 7968 O HOH B 671 48.750 -4.951 13.214 1.00 0.00 O +HETATM 7969 H1 HOH B 671 1.560 -10.798 -28.418 1.00 0.00 H +HETATM 7970 H1 HOH B 671 48.628 -5.900 13.191 1.00 0.00 H +HETATM 7971 H2 HOH B 671 1.228 -12.275 -28.445 1.00 0.00 H +HETATM 7972 H2 HOH B 671 48.831 -4.698 12.294 1.00 0.00 H +HETATM 7973 O HOH B 672 -21.266 1.760 -34.965 1.00 0.00 O +HETATM 7974 O HOH B 672 41.130 -20.010 7.752 1.00 0.00 O +HETATM 7975 H1 HOH B 672 -20.953 2.517 -34.469 1.00 0.00 H +HETATM 7976 H1 HOH B 672 40.780 -19.383 8.385 1.00 0.00 H +HETATM 7977 H2 HOH B 672 -22.220 1.837 -34.944 1.00 0.00 H +HETATM 7978 H2 HOH B 672 40.992 -20.865 8.161 1.00 0.00 H +HETATM 7979 O HOH B 673 -8.935 3.068 -23.136 1.00 0.00 O +HETATM 7980 O HOH B 673 50.299 -12.390 -7.790 1.00 0.00 O +HETATM 7981 H1 HOH B 673 -8.366 2.926 -23.892 1.00 0.00 H +HETATM 7982 H1 HOH B 673 50.991 -12.511 -8.440 1.00 0.00 H +HETATM 7983 H2 HOH B 673 -9.371 2.227 -23.002 1.00 0.00 H +HETATM 7984 H2 HOH B 673 50.028 -13.279 -7.561 1.00 0.00 H +HETATM 7985 O HOH B 674 -17.310 1.264 -33.868 1.00 0.00 O +HETATM 7986 O HOH B 674 47.871 -13.840 -5.268 1.00 0.00 O +HETATM 7987 H1 HOH B 674 -17.109 2.026 -33.324 1.00 0.00 H +HETATM 7988 H1 HOH B 674 48.692 -14.267 -5.511 1.00 0.00 H +HETATM 7989 H2 HOH B 674 -17.823 0.691 -33.298 1.00 0.00 H +HETATM 7990 H2 HOH B 674 47.205 -14.284 -5.793 1.00 0.00 H +HETATM 7991 O HOH B 675 -11.888 5.834 -13.911 1.00 0.00 O +HETATM 7992 O HOH B 675 46.402 -13.975 16.821 1.00 0.00 O +HETATM 7993 H1 HOH B 675 -12.213 5.790 -13.012 1.00 0.00 H +HETATM 7994 H1 HOH B 675 46.749 -13.297 17.400 1.00 0.00 H +HETATM 7995 H2 HOH B 675 -12.671 5.976 -14.443 1.00 0.00 H +HETATM 7996 H2 HOH B 675 45.782 -13.514 16.255 1.00 0.00 H +HETATM 7997 O HOH B 676 -12.306 8.701 -33.441 1.00 0.00 O +HETATM 7998 O HOH B 676 35.689 -13.458 4.438 1.00 0.00 O +HETATM 7999 H1 HOH B 676 -13.144 8.353 -33.747 1.00 0.00 H +HETATM 8000 H1 HOH B 676 36.407 -12.854 4.627 1.00 0.00 H +HETATM 8001 H2 HOH B 676 -11.851 8.967 -34.240 1.00 0.00 H +HETATM 8002 H2 HOH B 676 35.346 -13.165 3.594 1.00 0.00 H +HETATM 8003 O HOH B 677 -13.102 5.909 -26.619 1.00 0.00 O +HETATM 8004 O HOH B 677 51.498 -13.169 -12.485 1.00 0.00 O +HETATM 8005 H1 HOH B 677 -12.478 5.839 -27.341 1.00 0.00 H +HETATM 8006 H1 HOH B 677 50.831 -13.334 -11.818 1.00 0.00 H +HETATM 8007 H2 HOH B 677 -13.102 5.040 -26.216 1.00 0.00 H +HETATM 8008 H2 HOH B 677 52.085 -12.529 -12.084 1.00 0.00 H +HETATM 8009 O HOH B 678 -13.506 -1.714 -40.381 1.00 0.00 O +HETATM 8010 O HOH B 678 50.426 -8.927 7.350 1.00 0.00 O +HETATM 8011 H1 HOH B 678 -13.700 -0.782 -40.276 1.00 0.00 H +HETATM 8012 H1 HOH B 678 49.749 -8.454 6.866 1.00 0.00 H +HETATM 8013 H2 HOH B 678 -12.810 -1.887 -39.746 1.00 0.00 H +HETATM 8014 H2 HOH B 678 51.006 -8.241 7.683 1.00 0.00 H +HETATM 8015 O HOH B 679 -10.728 -19.743 -41.298 1.00 0.00 O +HETATM 8016 O HOH B 679 52.336 -13.180 -9.259 1.00 0.00 O +HETATM 8017 H1 HOH B 679 -11.509 -19.966 -41.804 1.00 0.00 H +HETATM 8018 H1 HOH B 679 52.825 -12.671 -9.906 1.00 0.00 H +HETATM 8019 H2 HOH B 679 -10.723 -18.786 -41.272 1.00 0.00 H +HETATM 8020 H2 HOH B 679 52.413 -14.086 -9.559 1.00 0.00 H +HETATM 8021 O HOH B 680 -21.198 -19.603 -38.571 1.00 0.00 O +HETATM 8022 O HOH B 680 41.244 -16.270 4.817 1.00 0.00 O +HETATM 8023 H1 HOH B 680 -20.243 -19.536 -38.577 1.00 0.00 H +HETATM 8024 H1 HOH B 680 41.758 -16.771 5.449 1.00 0.00 H +HETATM 8025 H2 HOH B 680 -21.494 -18.778 -38.187 1.00 0.00 H +HETATM 8026 H2 HOH B 680 40.738 -16.930 4.342 1.00 0.00 H +HETATM 8027 O HOH B 681 -14.951 1.269 -35.171 1.00 0.00 O +HETATM 8028 O HOH B 681 46.136 -13.051 7.769 1.00 0.00 O +HETATM 8029 H1 HOH B 681 -15.555 1.296 -34.429 1.00 0.00 H +HETATM 8030 H1 HOH B 681 46.976 -13.393 7.461 1.00 0.00 H +HETATM 8031 H2 HOH B 681 -14.161 1.707 -34.853 1.00 0.00 H +HETATM 8032 H2 HOH B 681 46.257 -12.931 8.711 1.00 0.00 H +HETATM 8033 O HOH B 682 4.483 3.727 -32.683 1.00 0.00 O +HETATM 8034 O HOH B 682 41.059 -11.261 0.201 1.00 0.00 O +HETATM 8035 H1 HOH B 682 3.761 3.104 -32.773 1.00 0.00 H +HETATM 8036 H1 HOH B 682 40.173 -11.342 0.553 1.00 0.00 H +HETATM 8037 H2 HOH B 682 4.174 4.361 -32.036 1.00 0.00 H +HETATM 8038 H2 HOH B 682 41.035 -10.463 -0.328 1.00 0.00 H +HETATM 8039 O HOH B 683 -14.566 -4.310 -21.351 1.00 0.00 O +HETATM 8040 O HOH B 683 36.187 -16.749 -11.039 1.00 0.00 O +HETATM 8041 H1 HOH B 683 -15.476 -4.035 -21.243 1.00 0.00 H +HETATM 8042 H1 HOH B 683 36.532 -16.244 -11.775 1.00 0.00 H +HETATM 8043 H2 HOH B 683 -14.623 -5.219 -21.645 1.00 0.00 H +HETATM 8044 H2 HOH B 683 35.248 -16.816 -11.213 1.00 0.00 H +HETATM 8045 O HOH B 684 -16.378 1.136 -28.485 1.00 0.00 O +HETATM 8046 O HOH B 684 37.324 -5.623 -7.491 1.00 0.00 O +HETATM 8047 H1 HOH B 684 -15.480 1.146 -28.154 1.00 0.00 H +HETATM 8048 H1 HOH B 684 36.702 -5.673 -8.218 1.00 0.00 H +HETATM 8049 H2 HOH B 684 -16.394 1.816 -29.158 1.00 0.00 H +HETATM 8050 H2 HOH B 684 37.390 -6.522 -7.170 1.00 0.00 H +HETATM 8051 O HOH B 685 1.092 4.985 -34.562 1.00 0.00 O +HETATM 8052 O HOH B 685 35.802 -8.353 -1.539 1.00 0.00 O +HETATM 8053 H1 HOH B 685 0.205 5.233 -34.821 1.00 0.00 H +HETATM 8054 H1 HOH B 685 36.069 -8.581 -0.649 1.00 0.00 H +HETATM 8055 H2 HOH B 685 1.529 4.764 -35.385 1.00 0.00 H +HETATM 8056 H2 HOH B 685 36.528 -7.833 -1.882 1.00 0.00 H +HETATM 8057 O HOH B 686 0.104 0.642 -24.121 1.00 0.00 O +HETATM 8058 O HOH B 686 52.282 -10.617 -6.045 1.00 0.00 O +HETATM 8059 H1 HOH B 686 0.948 0.906 -24.488 1.00 0.00 H +HETATM 8060 H1 HOH B 686 51.914 -11.084 -6.796 1.00 0.00 H +HETATM 8061 H2 HOH B 686 0.330 0.050 -23.403 1.00 0.00 H +HETATM 8062 H2 HOH B 686 53.186 -10.925 -5.990 1.00 0.00 H +HETATM 8063 O HOH B 687 -16.131 -0.461 -17.882 1.00 0.00 O +HETATM 8064 O HOH B 687 40.421 5.627 -7.897 1.00 0.00 O +HETATM 8065 H1 HOH B 687 -16.324 -1.001 -17.115 1.00 0.00 H +HETATM 8066 H1 HOH B 687 39.981 6.451 -7.685 1.00 0.00 H +HETATM 8067 H2 HOH B 687 -15.176 -0.462 -17.942 1.00 0.00 H +HETATM 8068 H2 HOH B 687 39.708 5.009 -8.057 1.00 0.00 H +HETATM 8069 O HOH B 688 -11.421 -18.881 -30.610 1.00 0.00 O +HETATM 8070 O HOH B 688 35.659 -13.851 -5.856 1.00 0.00 O +HETATM 8071 H1 HOH B 688 -10.798 -19.581 -30.413 1.00 0.00 H +HETATM 8072 H1 HOH B 688 35.081 -14.292 -6.480 1.00 0.00 H +HETATM 8073 H2 HOH B 688 -12.265 -19.222 -30.315 1.00 0.00 H +HETATM 8074 H2 HOH B 688 36.337 -13.449 -6.400 1.00 0.00 H +HETATM 8075 O HOH B 689 5.471 6.710 -34.196 1.00 0.00 O +HETATM 8076 O HOH B 689 41.039 -18.547 0.956 1.00 0.00 O +HETATM 8077 H1 HOH B 689 4.865 6.012 -34.449 1.00 0.00 H +HETATM 8078 H1 HOH B 689 41.981 -18.640 0.809 1.00 0.00 H +HETATM 8079 H2 HOH B 689 6.060 6.298 -33.564 1.00 0.00 H +HETATM 8080 H2 HOH B 689 40.748 -17.941 0.275 1.00 0.00 H +HETATM 8081 O HOH B 690 -11.098 5.835 -37.581 1.00 0.00 O +HETATM 8082 O HOH B 690 47.669 -16.397 -12.836 1.00 0.00 O +HETATM 8083 H1 HOH B 690 -11.294 5.669 -36.659 1.00 0.00 H +HETATM 8084 H1 HOH B 690 47.077 -15.674 -13.043 1.00 0.00 H +HETATM 8085 H2 HOH B 690 -11.859 5.498 -38.053 1.00 0.00 H +HETATM 8086 H2 HOH B 690 48.344 -16.356 -13.514 1.00 0.00 H +HETATM 8087 O HOH B 691 -10.404 3.010 -30.394 1.00 0.00 O +HETATM 8088 O HOH B 691 44.178 -15.787 6.283 1.00 0.00 O +HETATM 8089 H1 HOH B 691 -11.311 2.932 -30.692 1.00 0.00 H +HETATM 8090 H1 HOH B 691 44.785 -16.090 6.959 1.00 0.00 H +HETATM 8091 H2 HOH B 691 -9.897 3.126 -31.197 1.00 0.00 H +HETATM 8092 H2 HOH B 691 43.443 -16.399 6.330 1.00 0.00 H +HETATM 8093 O HOH B 692 -16.406 3.015 -18.545 1.00 0.00 O +HETATM 8094 O HOH B 692 52.674 -10.409 16.950 1.00 0.00 O +HETATM 8095 H1 HOH B 692 -15.741 2.515 -19.018 1.00 0.00 H +HETATM 8096 H1 HOH B 692 52.561 -9.472 17.105 1.00 0.00 H +HETATM 8097 H2 HOH B 692 -16.417 3.869 -18.979 1.00 0.00 H +HETATM 8098 H2 HOH B 692 52.988 -10.467 16.047 1.00 0.00 H +HETATM 8099 O HOH B 693 4.447 8.777 -23.597 1.00 0.00 O +HETATM 8100 O HOH B 693 39.813 -0.925 2.417 1.00 0.00 O +HETATM 8101 H1 HOH B 693 4.978 8.612 -22.818 1.00 0.00 H +HETATM 8102 H1 HOH B 693 38.903 -0.727 2.196 1.00 0.00 H +HETATM 8103 H2 HOH B 693 3.545 8.653 -23.303 1.00 0.00 H +HETATM 8104 H2 HOH B 693 39.865 -0.793 3.363 1.00 0.00 H +HETATM 8105 O HOH B 694 -17.172 -18.001 -23.348 1.00 0.00 O +HETATM 8106 O HOH B 694 38.324 -16.096 8.726 1.00 0.00 O +HETATM 8107 H1 HOH B 694 -16.620 -18.767 -23.505 1.00 0.00 H +HETATM 8108 H1 HOH B 694 37.934 -16.599 8.011 1.00 0.00 H +HETATM 8109 H2 HOH B 694 -17.923 -18.342 -22.861 1.00 0.00 H +HETATM 8110 H2 HOH B 694 38.628 -15.288 8.311 1.00 0.00 H +HETATM 8111 O HOH B 695 -7.706 -7.903 -41.948 1.00 0.00 O +HETATM 8112 O HOH B 695 47.768 -12.730 -0.923 1.00 0.00 O +HETATM 8113 H1 HOH B 695 -8.228 -7.148 -42.221 1.00 0.00 H +HETATM 8114 H1 HOH B 695 48.708 -12.755 -1.102 1.00 0.00 H +HETATM 8115 H2 HOH B 695 -8.140 -8.221 -41.156 1.00 0.00 H +HETATM 8116 H2 HOH B 695 47.595 -13.536 -0.437 1.00 0.00 H +HETATM 8117 O HOH B 696 -12.928 -4.322 -19.201 1.00 0.00 O +HETATM 8118 O HOH B 696 38.265 -11.259 -4.511 1.00 0.00 O +HETATM 8119 H1 HOH B 696 -12.284 -3.797 -19.677 1.00 0.00 H +HETATM 8120 H1 HOH B 696 38.688 -11.057 -3.676 1.00 0.00 H +HETATM 8121 H2 HOH B 696 -13.586 -4.548 -19.858 1.00 0.00 H +HETATM 8122 H2 HOH B 696 37.399 -10.858 -4.444 1.00 0.00 H +HETATM 8123 O HOH B 697 -9.871 -7.334 -37.273 1.00 0.00 O +HETATM 8124 O HOH B 697 37.595 -11.934 5.282 1.00 0.00 O +HETATM 8125 H1 HOH B 697 -9.999 -7.512 -36.341 1.00 0.00 H +HETATM 8126 H1 HOH B 697 38.446 -11.530 5.450 1.00 0.00 H +HETATM 8127 H2 HOH B 697 -10.754 -7.345 -37.643 1.00 0.00 H +HETATM 8128 H2 HOH B 697 37.037 -11.624 5.995 1.00 0.00 H +HETATM 8129 O HOH B 698 -13.476 -0.436 -33.208 1.00 0.00 O +HETATM 8130 O HOH B 698 41.694 -16.681 -9.810 1.00 0.00 O +HETATM 8131 H1 HOH B 698 -14.268 -0.379 -32.674 1.00 0.00 H +HETATM 8132 H1 HOH B 698 41.341 -15.817 -9.596 1.00 0.00 H +HETATM 8133 H2 HOH B 698 -12.762 -0.253 -32.597 1.00 0.00 H +HETATM 8134 H2 HOH B 698 41.004 -17.100 -10.325 1.00 0.00 H +HETATM 8135 O HOH B 699 -5.346 -5.488 -37.539 1.00 0.00 O +HETATM 8136 O HOH B 699 41.515 -9.905 -7.781 1.00 0.00 O +HETATM 8137 H1 HOH B 699 -5.193 -4.645 -37.113 1.00 0.00 H +HETATM 8138 H1 HOH B 699 41.264 -9.349 -7.043 1.00 0.00 H +HETATM 8139 H2 HOH B 699 -5.550 -6.086 -36.820 1.00 0.00 H +HETATM 8140 H2 HOH B 699 41.501 -9.320 -8.538 1.00 0.00 H +HETATM 8141 O HOH B 700 -17.603 8.287 -28.912 1.00 0.00 O +HETATM 8142 O HOH B 700 51.580 -4.241 -12.470 1.00 0.00 O +HETATM 8143 H1 HOH B 700 -17.012 9.020 -28.738 1.00 0.00 H +HETATM 8144 H1 HOH B 700 50.698 -4.579 -12.317 1.00 0.00 H +HETATM 8145 H2 HOH B 700 -18.408 8.512 -28.446 1.00 0.00 H +HETATM 8146 H2 HOH B 700 52.019 -4.933 -12.965 1.00 0.00 H +HETATM 8147 O HOH B 701 -14.602 2.415 -16.465 1.00 0.00 O +HETATM 8148 O HOH B 701 52.808 4.300 -1.551 1.00 0.00 O +HETATM 8149 H1 HOH B 701 -15.089 2.453 -17.289 1.00 0.00 H +HETATM 8150 H1 HOH B 701 52.762 3.906 -2.422 1.00 0.00 H +HETATM 8151 H2 HOH B 701 -14.639 3.308 -16.123 1.00 0.00 H +HETATM 8152 H2 HOH B 701 53.505 4.953 -1.619 1.00 0.00 H +HETATM 8153 O HOH B 702 2.981 -19.876 -30.312 1.00 0.00 O +HETATM 8154 O HOH B 702 39.727 -2.952 7.759 1.00 0.00 O +HETATM 8155 H1 HOH B 702 3.138 -20.513 -29.615 1.00 0.00 H +HETATM 8156 H1 HOH B 702 39.186 -2.556 7.076 1.00 0.00 H +HETATM 8157 H2 HOH B 702 3.565 -19.146 -30.106 1.00 0.00 H +HETATM 8158 H2 HOH B 702 40.413 -2.305 7.927 1.00 0.00 H +HETATM 8159 O HOH B 703 -12.259 -1.837 -35.408 1.00 0.00 O +HETATM 8160 O HOH B 703 50.699 -17.076 -1.172 1.00 0.00 O +HETATM 8161 H1 HOH B 703 -12.627 -1.609 -34.554 1.00 0.00 H +HETATM 8162 H1 HOH B 703 51.559 -17.484 -1.275 1.00 0.00 H +HETATM 8163 H2 HOH B 703 -12.807 -1.368 -36.038 1.00 0.00 H +HETATM 8164 H2 HOH B 703 50.205 -17.690 -0.628 1.00 0.00 H +HETATM 8165 O HOH B 704 0.291 -0.611 -30.660 1.00 0.00 O +HETATM 8166 O HOH B 704 36.883 -13.375 1.018 1.00 0.00 O +HETATM 8167 H1 HOH B 704 0.533 -1.320 -30.065 1.00 0.00 H +HETATM 8168 H1 HOH B 704 35.995 -13.448 1.365 1.00 0.00 H +HETATM 8169 H2 HOH B 704 -0.181 -1.045 -31.371 1.00 0.00 H +HETATM 8170 H2 HOH B 704 37.176 -12.505 1.288 1.00 0.00 H +HETATM 8171 O HOH B 705 -22.918 9.525 -27.252 1.00 0.00 O +HETATM 8172 O HOH B 705 46.479 -2.143 7.419 1.00 0.00 O +HETATM 8173 H1 HOH B 705 -22.939 10.476 -27.141 1.00 0.00 H +HETATM 8174 H1 HOH B 705 47.145 -2.309 6.752 1.00 0.00 H +HETATM 8175 H2 HOH B 705 -22.087 9.354 -27.695 1.00 0.00 H +HETATM 8176 H2 HOH B 705 46.321 -2.998 7.819 1.00 0.00 H +HETATM 8177 O HOH B 706 -17.539 0.356 -25.255 1.00 0.00 O +HETATM 8178 O HOH B 706 40.797 -5.667 3.233 1.00 0.00 O +HETATM 8179 H1 HOH B 706 -16.921 -0.341 -25.474 1.00 0.00 H +HETATM 8180 H1 HOH B 706 41.469 -5.749 3.909 1.00 0.00 H +HETATM 8181 H2 HOH B 706 -18.097 -0.022 -24.575 1.00 0.00 H +HETATM 8182 H2 HOH B 706 40.048 -5.278 3.684 1.00 0.00 H +HETATM 8183 O HOH B 707 0.848 -5.320 -41.792 1.00 0.00 O +HETATM 8184 O HOH B 707 40.034 -9.316 -12.097 1.00 0.00 O +HETATM 8185 H1 HOH B 707 0.946 -6.100 -42.339 1.00 0.00 H +HETATM 8186 H1 HOH B 707 39.328 -8.743 -11.798 1.00 0.00 H +HETATM 8187 H2 HOH B 707 0.065 -4.885 -42.133 1.00 0.00 H +HETATM 8188 H2 HOH B 707 40.752 -9.152 -11.485 1.00 0.00 H +HETATM 8189 O HOH B 708 -5.504 7.424 -39.796 1.00 0.00 O +HETATM 8190 O HOH B 708 52.414 -1.765 -11.464 1.00 0.00 O +HETATM 8191 H1 HOH B 708 -4.645 7.142 -39.483 1.00 0.00 H +HETATM 8192 H1 HOH B 708 52.350 -2.656 -11.808 1.00 0.00 H +HETATM 8193 H2 HOH B 708 -6.119 7.091 -39.143 1.00 0.00 H +HETATM 8194 H2 HOH B 708 53.041 -1.330 -12.041 1.00 0.00 H +HETATM 8195 O HOH B 709 -16.014 -16.008 -41.285 1.00 0.00 O +HETATM 8196 O HOH B 709 44.142 -1.261 -8.451 1.00 0.00 O +HETATM 8197 H1 HOH B 709 -15.923 -15.365 -40.582 1.00 0.00 H +HETATM 8198 H1 HOH B 709 44.073 -2.191 -8.235 1.00 0.00 H +HETATM 8199 H2 HOH B 709 -16.835 -16.462 -41.091 1.00 0.00 H +HETATM 8200 H2 HOH B 709 43.502 -1.129 -9.150 1.00 0.00 H +HETATM 8201 O HOH B 710 -13.170 8.577 -39.676 1.00 0.00 O +HETATM 8202 O HOH B 710 36.543 -7.988 -9.632 1.00 0.00 O +HETATM 8203 H1 HOH B 710 -13.160 9.408 -39.200 1.00 0.00 H +HETATM 8204 H1 HOH B 710 36.395 -7.326 -10.307 1.00 0.00 H +HETATM 8205 H2 HOH B 710 -12.767 8.780 -40.521 1.00 0.00 H +HETATM 8206 H2 HOH B 710 35.873 -8.652 -9.796 1.00 0.00 H +HETATM 8207 O HOH B 711 -18.239 3.320 -23.045 1.00 0.00 O +HETATM 8208 O HOH B 711 51.890 -14.523 -1.340 1.00 0.00 O +HETATM 8209 H1 HOH B 711 -18.045 3.103 -23.957 1.00 0.00 H +HETATM 8210 H1 HOH B 711 52.784 -14.833 -1.200 1.00 0.00 H +HETATM 8211 H2 HOH B 711 -17.412 3.656 -22.697 1.00 0.00 H +HETATM 8212 H2 HOH B 711 51.355 -15.316 -1.319 1.00 0.00 H +HETATM 8213 O HOH B 712 -14.161 8.248 -31.183 1.00 0.00 O +HETATM 8214 O HOH B 712 36.607 -8.402 -6.679 1.00 0.00 O +HETATM 8215 H1 HOH B 712 -13.364 8.110 -31.695 1.00 0.00 H +HETATM 8216 H1 HOH B 712 36.434 -8.617 -7.596 1.00 0.00 H +HETATM 8217 H2 HOH B 712 -13.849 8.418 -30.294 1.00 0.00 H +HETATM 8218 H2 HOH B 712 36.466 -9.224 -6.209 1.00 0.00 H +HETATM 8219 O HOH B 713 -6.984 2.178 -15.719 1.00 0.00 O +HETATM 8220 O HOH B 713 43.551 -19.257 -6.084 1.00 0.00 O +HETATM 8221 H1 HOH B 713 -6.733 2.687 -14.948 1.00 0.00 H +HETATM 8222 H1 HOH B 713 44.014 -18.782 -5.394 1.00 0.00 H +HETATM 8223 H2 HOH B 713 -6.251 2.285 -16.326 1.00 0.00 H +HETATM 8224 H2 HOH B 713 43.240 -18.574 -6.678 1.00 0.00 H +HETATM 8225 O HOH B 714 -22.691 8.264 -35.563 1.00 0.00 O +HETATM 8226 O HOH B 714 49.334 -19.378 15.649 1.00 0.00 O +HETATM 8227 H1 HOH B 714 -22.022 7.755 -36.019 1.00 0.00 H +HETATM 8228 H1 HOH B 714 48.437 -19.511 15.954 1.00 0.00 H +HETATM 8229 H2 HOH B 714 -23.476 7.718 -35.601 1.00 0.00 H +HETATM 8230 H2 HOH B 714 49.873 -19.494 16.432 1.00 0.00 H +HETATM 8231 O HOH B 715 1.552 2.575 -29.941 1.00 0.00 O +HETATM 8232 O HOH B 715 38.231 -3.801 14.460 1.00 0.00 O +HETATM 8233 H1 HOH B 715 1.356 2.558 -30.878 1.00 0.00 H +HETATM 8234 H1 HOH B 715 37.997 -4.144 13.598 1.00 0.00 H +HETATM 8235 H2 HOH B 715 1.710 1.660 -29.711 1.00 0.00 H +HETATM 8236 H2 HOH B 715 39.163 -4.001 14.553 1.00 0.00 H +HETATM 8237 O HOH B 716 -5.062 6.491 -29.113 1.00 0.00 O +HETATM 8238 O HOH B 716 36.604 -6.263 13.651 1.00 0.00 O +HETATM 8239 H1 HOH B 716 -4.761 6.689 -28.226 1.00 0.00 H +HETATM 8240 H1 HOH B 716 36.906 -6.176 14.555 1.00 0.00 H +HETATM 8241 H2 HOH B 716 -5.010 5.537 -29.177 1.00 0.00 H +HETATM 8242 H2 HOH B 716 37.372 -6.571 13.170 1.00 0.00 H +HETATM 8243 O HOH B 717 -21.018 4.523 -34.079 1.00 0.00 O +HETATM 8244 O HOH B 717 36.311 -15.705 13.435 1.00 0.00 O +HETATM 8245 H1 HOH B 717 -20.616 5.359 -33.844 1.00 0.00 H +HETATM 8246 H1 HOH B 717 36.450 -15.851 12.500 1.00 0.00 H +HETATM 8247 H2 HOH B 717 -21.854 4.763 -34.480 1.00 0.00 H +HETATM 8248 H2 HOH B 717 36.505 -14.777 13.565 1.00 0.00 H +HETATM 8249 O HOH B 718 -22.959 6.569 -42.749 1.00 0.00 O +HETATM 8250 O HOH B 718 38.545 -9.930 9.775 1.00 0.00 O +HETATM 8251 H1 HOH B 718 -22.183 6.882 -43.214 1.00 0.00 H +HETATM 8252 H1 HOH B 718 37.954 -9.362 9.280 1.00 0.00 H +HETATM 8253 H2 HOH B 718 -23.137 5.710 -43.131 1.00 0.00 H +HETATM 8254 H2 HOH B 718 39.128 -9.326 10.235 1.00 0.00 H +HETATM 8255 O HOH B 719 5.237 7.682 -27.822 1.00 0.00 O +HETATM 8256 O HOH B 719 38.277 -13.114 10.185 1.00 0.00 O +HETATM 8257 H1 HOH B 719 5.733 6.948 -28.186 1.00 0.00 H +HETATM 8258 H1 HOH B 719 38.544 -12.302 9.753 1.00 0.00 H +HETATM 8259 H2 HOH B 719 5.893 8.361 -27.664 1.00 0.00 H +HETATM 8260 H2 HOH B 719 37.732 -13.562 9.537 1.00 0.00 H +HETATM 8261 O HOH B 720 -2.006 -5.556 -34.457 1.00 0.00 O +HETATM 8262 O HOH B 720 38.863 -1.488 11.646 1.00 0.00 O +HETATM 8263 H1 HOH B 720 -2.632 -5.520 -33.734 1.00 0.00 H +HETATM 8264 H1 HOH B 720 38.238 -2.212 11.670 1.00 0.00 H +HETATM 8265 H2 HOH B 720 -1.234 -5.094 -34.129 1.00 0.00 H +HETATM 8266 H2 HOH B 720 39.711 -1.895 11.823 1.00 0.00 H +HETATM 8267 O HOH B 721 -22.860 -1.126 -29.539 1.00 0.00 O +HETATM 8268 O HOH B 721 40.811 -4.941 15.586 1.00 0.00 O +HETATM 8269 H1 HOH B 721 -23.550 -0.741 -30.079 1.00 0.00 H +HETATM 8270 H1 HOH B 721 40.878 -5.540 14.843 1.00 0.00 H +HETATM 8271 H2 HOH B 721 -22.367 -1.683 -30.142 1.00 0.00 H +HETATM 8272 H2 HOH B 721 41.719 -4.769 15.837 1.00 0.00 H +HETATM 8273 O HOH B 722 -20.427 6.681 -24.999 1.00 0.00 O +HETATM 8274 O HOH B 722 37.342 -15.438 -8.918 1.00 0.00 O +HETATM 8275 H1 HOH B 722 -20.609 6.634 -25.937 1.00 0.00 H +HETATM 8276 H1 HOH B 722 37.021 -15.855 -9.718 1.00 0.00 H +HETATM 8277 H2 HOH B 722 -19.919 7.486 -24.894 1.00 0.00 H +HETATM 8278 H2 HOH B 722 36.714 -15.697 -8.244 1.00 0.00 H +HETATM 8279 O HOH B 723 -11.092 1.866 -27.533 1.00 0.00 O +HETATM 8280 O HOH B 723 41.790 1.345 12.234 1.00 0.00 O +HETATM 8281 H1 HOH B 723 -12.044 1.773 -27.508 1.00 0.00 H +HETATM 8282 H1 HOH B 723 42.251 2.123 11.921 1.00 0.00 H +HETATM 8283 H2 HOH B 723 -10.852 1.640 -28.431 1.00 0.00 H +HETATM 8284 H2 HOH B 723 42.429 0.637 12.148 1.00 0.00 H +HETATM 8285 O HOH B 724 -11.416 1.180 -36.781 1.00 0.00 O +HETATM 8286 O HOH B 724 38.145 -16.395 15.849 1.00 0.00 O +HETATM 8287 H1 HOH B 724 -10.886 1.620 -37.446 1.00 0.00 H +HETATM 8288 H1 HOH B 724 37.968 -15.456 15.892 1.00 0.00 H +HETATM 8289 H2 HOH B 724 -11.969 0.575 -37.276 1.00 0.00 H +HETATM 8290 H2 HOH B 724 37.633 -16.703 15.101 1.00 0.00 H +HETATM 8291 O HOH B 725 -20.931 -14.005 -41.240 1.00 0.00 O +HETATM 8292 O HOH B 725 45.518 -8.380 4.034 1.00 0.00 O +HETATM 8293 H1 HOH B 725 -20.369 -13.338 -41.635 1.00 0.00 H +HETATM 8294 H1 HOH B 725 45.829 -8.962 4.727 1.00 0.00 H +HETATM 8295 H2 HOH B 725 -20.396 -14.387 -40.544 1.00 0.00 H +HETATM 8296 H2 HOH B 725 45.751 -8.830 3.221 1.00 0.00 H +HETATM 8297 O HOH B 726 -7.360 3.412 -43.046 1.00 0.00 O +HETATM 8298 O HOH B 726 37.882 -4.224 11.567 1.00 0.00 O +HETATM 8299 H1 HOH B 726 -6.905 4.182 -42.705 1.00 0.00 H +HETATM 8300 H1 HOH B 726 37.121 -4.717 11.262 1.00 0.00 H +HETATM 8301 H2 HOH B 726 -8.231 3.732 -43.282 1.00 0.00 H +HETATM 8302 H2 HOH B 726 38.635 -4.734 11.268 1.00 0.00 H +HETATM 8303 O HOH B 727 -17.177 2.289 -15.032 1.00 0.00 O +HETATM 8304 O HOH B 727 35.749 -13.012 11.891 1.00 0.00 O +HETATM 8305 H1 HOH B 727 -17.764 2.179 -15.780 1.00 0.00 H +HETATM 8306 H1 HOH B 727 36.629 -12.878 11.537 1.00 0.00 H +HETATM 8307 H2 HOH B 727 -16.298 2.214 -15.405 1.00 0.00 H +HETATM 8308 H2 HOH B 727 35.306 -12.174 11.756 1.00 0.00 H +HETATM 8309 O HOH B 728 -6.113 -7.588 -35.709 1.00 0.00 O +HETATM 8310 O HOH B 728 40.906 -8.630 -5.597 1.00 0.00 O +HETATM 8311 H1 HOH B 728 -6.665 -8.216 -36.175 1.00 0.00 H +HETATM 8312 H1 HOH B 728 40.473 -9.263 -5.023 1.00 0.00 H +HETATM 8313 H2 HOH B 728 -6.713 -7.136 -35.116 1.00 0.00 H +HETATM 8314 H2 HOH B 728 41.203 -7.937 -5.008 1.00 0.00 H +HETATM 8315 O HOH B 729 -24.235 -16.627 -37.308 1.00 0.00 O +HETATM 8316 O HOH B 729 41.680 -14.147 -0.155 1.00 0.00 O +HETATM 8317 H1 HOH B 729 -24.380 -17.541 -37.550 1.00 0.00 H +HETATM 8318 H1 HOH B 729 42.390 -14.260 -0.787 1.00 0.00 H +HETATM 8319 H2 HOH B 729 -24.299 -16.619 -36.353 1.00 0.00 H +HETATM 8320 H2 HOH B 729 41.608 -13.200 -0.041 1.00 0.00 H +HETATM 8321 O HOH B 730 -9.032 0.667 -15.011 1.00 0.00 O +HETATM 8322 O HOH B 730 36.137 -10.420 0.753 1.00 0.00 O +HETATM 8323 H1 HOH B 730 -9.664 1.343 -15.253 1.00 0.00 H +HETATM 8324 H1 HOH B 730 35.455 -10.405 1.425 1.00 0.00 H +HETATM 8325 H2 HOH B 730 -8.192 0.998 -15.331 1.00 0.00 H +HETATM 8326 H2 HOH B 730 35.853 -11.097 0.138 1.00 0.00 H +HETATM 8327 O HOH B 731 -4.468 -19.895 -16.830 1.00 0.00 O +HETATM 8328 O HOH B 731 38.765 -4.277 4.297 1.00 0.00 O +HETATM 8329 H1 HOH B 731 -5.065 -20.133 -16.121 1.00 0.00 H +HETATM 8330 H1 HOH B 731 38.916 -3.450 4.754 1.00 0.00 H +HETATM 8331 H2 HOH B 731 -4.076 -19.069 -16.547 1.00 0.00 H +HETATM 8332 H2 HOH B 731 37.952 -4.138 3.811 1.00 0.00 H +HETATM 8333 O HOH B 732 2.004 2.962 -20.998 1.00 0.00 O +HETATM 8334 O HOH B 732 35.502 -10.958 14.305 1.00 0.00 O +HETATM 8335 H1 HOH B 732 1.535 3.655 -21.462 1.00 0.00 H +HETATM 8336 H1 HOH B 732 36.068 -10.689 13.581 1.00 0.00 H +HETATM 8337 H2 HOH B 732 2.870 2.944 -21.405 1.00 0.00 H +HETATM 8338 H2 HOH B 732 36.081 -11.437 14.898 1.00 0.00 H +HETATM 8339 O HOH B 733 -15.676 -15.250 -16.926 1.00 0.00 O +HETATM 8340 O HOH B 733 49.370 -13.733 2.494 1.00 0.00 O +HETATM 8341 H1 HOH B 733 -15.806 -15.351 -15.983 1.00 0.00 H +HETATM 8342 H1 HOH B 733 49.873 -13.338 1.782 1.00 0.00 H +HETATM 8343 H2 HOH B 733 -16.405 -14.699 -17.212 1.00 0.00 H +HETATM 8344 H2 HOH B 733 49.056 -12.988 3.007 1.00 0.00 H +HETATM 8345 O HOH B 734 -19.317 -19.186 -15.528 1.00 0.00 O +HETATM 8346 O HOH B 734 39.542 -5.870 6.951 1.00 0.00 O +HETATM 8347 H1 HOH B 734 -19.135 -18.377 -16.005 1.00 0.00 H +HETATM 8348 H1 HOH B 734 38.952 -5.140 7.136 1.00 0.00 H +HETATM 8349 H2 HOH B 734 -19.448 -19.843 -16.212 1.00 0.00 H +HETATM 8350 H2 HOH B 734 39.498 -5.979 6.001 1.00 0.00 H +HETATM 8351 O HOH B 735 -11.756 1.863 -18.618 1.00 0.00 O +HETATM 8352 O HOH B 735 52.844 -17.944 1.118 1.00 0.00 O +HETATM 8353 H1 HOH B 735 -11.659 1.584 -17.707 1.00 0.00 H +HETATM 8354 H1 HOH B 735 53.085 -18.502 1.858 1.00 0.00 H +HETATM 8355 H2 HOH B 735 -11.232 1.237 -19.118 1.00 0.00 H +HETATM 8356 H2 HOH B 735 52.624 -17.101 1.515 1.00 0.00 H +HETATM 8357 O HOH B 736 -19.624 6.244 -41.064 1.00 0.00 O +HETATM 8358 O HOH B 736 41.089 -5.869 12.992 1.00 0.00 O +HETATM 8359 H1 HOH B 736 -19.541 5.523 -40.440 1.00 0.00 H +HETATM 8360 H1 HOH B 736 40.479 -6.504 12.615 1.00 0.00 H +HETATM 8361 H2 HOH B 736 -20.444 6.675 -40.826 1.00 0.00 H +HETATM 8362 H2 HOH B 736 41.896 -6.364 13.129 1.00 0.00 H +HETATM 8363 O HOH B 737 -15.096 6.277 -28.442 1.00 0.00 O +HETATM 8364 O HOH B 737 41.804 -16.540 10.716 1.00 0.00 O +HETATM 8365 H1 HOH B 737 -14.641 6.071 -27.626 1.00 0.00 H +HETATM 8366 H1 HOH B 737 42.660 -16.752 11.089 1.00 0.00 H +HETATM 8367 H2 HOH B 737 -15.263 7.219 -28.393 1.00 0.00 H +HETATM 8368 H2 HOH B 737 41.255 -16.341 11.474 1.00 0.00 H +HETATM 8369 O HOH B 738 -1.000 9.168 -26.174 1.00 0.00 O +HETATM 8370 O HOH B 738 36.279 -6.062 10.380 1.00 0.00 O +HETATM 8371 H1 HOH B 738 -1.064 8.213 -26.159 1.00 0.00 H +HETATM 8372 H1 HOH B 738 35.340 -6.238 10.436 1.00 0.00 H +HETATM 8373 H2 HOH B 738 -1.377 9.420 -27.016 1.00 0.00 H +HETATM 8374 H2 HOH B 738 36.609 -6.715 9.763 1.00 0.00 H +HETATM 8375 O HOH B 739 -8.116 3.263 -20.687 1.00 0.00 O +HETATM 8376 O HOH B 739 37.682 -7.681 8.527 1.00 0.00 O +HETATM 8377 H1 HOH B 739 -8.467 3.367 -21.571 1.00 0.00 H +HETATM 8378 H1 HOH B 739 38.406 -7.137 8.218 1.00 0.00 H +HETATM 8379 H2 HOH B 739 -8.876 3.370 -20.113 1.00 0.00 H +HETATM 8380 H2 HOH B 739 36.947 -7.447 7.961 1.00 0.00 H +HETATM 8381 O HOH B 740 -17.377 -4.191 -22.411 1.00 0.00 O +HETATM 8382 O HOH B 740 40.267 -11.980 -12.784 1.00 0.00 O +HETATM 8383 H1 HOH B 740 -17.951 -4.449 -21.689 1.00 0.00 H +HETATM 8384 H1 HOH B 740 40.178 -11.044 -12.605 1.00 0.00 H +HETATM 8385 H2 HOH B 740 -17.378 -3.234 -22.387 1.00 0.00 H +HETATM 8386 H2 HOH B 740 41.208 -12.146 -12.729 1.00 0.00 H +HETATM 8387 O HOH B 741 -7.961 7.745 -27.105 1.00 0.00 O +HETATM 8388 O HOH B 741 39.207 -14.892 1.578 1.00 0.00 O +HETATM 8389 H1 HOH B 741 -7.579 8.267 -26.401 1.00 0.00 H +HETATM 8390 H1 HOH B 741 39.915 -14.439 1.119 1.00 0.00 H +HETATM 8391 H2 HOH B 741 -7.390 7.902 -27.858 1.00 0.00 H +HETATM 8392 H2 HOH B 741 38.475 -14.275 1.559 1.00 0.00 H +HETATM 8393 O HOH B 742 -10.230 3.973 -19.061 1.00 0.00 O +HETATM 8394 O HOH B 742 49.996 -11.591 7.346 1.00 0.00 O +HETATM 8395 H1 HOH B 742 -10.741 3.192 -18.851 1.00 0.00 H +HETATM 8396 H1 HOH B 742 50.055 -10.639 7.423 1.00 0.00 H +HETATM 8397 H2 HOH B 742 -10.790 4.474 -19.654 1.00 0.00 H +HETATM 8398 H2 HOH B 742 50.026 -11.758 6.404 1.00 0.00 H +HETATM 8399 O HOH B 743 -10.834 -3.189 -20.799 1.00 0.00 O +HETATM 8400 O HOH B 743 38.062 9.262 8.177 1.00 0.00 O +HETATM 8401 H1 HOH B 743 -10.271 -3.799 -20.322 1.00 0.00 H +HETATM 8402 H1 HOH B 743 37.395 8.577 8.159 1.00 0.00 H +HETATM 8403 H2 HOH B 743 -10.943 -3.588 -21.662 1.00 0.00 H +HETATM 8404 H2 HOH B 743 37.772 9.897 7.522 1.00 0.00 H +HETATM 8405 O HOH B 744 -10.889 -0.706 -19.621 1.00 0.00 O +HETATM 8406 O HOH B 744 37.338 -15.627 4.217 1.00 0.00 O +HETATM 8407 H1 HOH B 744 -10.770 -1.515 -20.119 1.00 0.00 H +HETATM 8408 H1 HOH B 744 36.896 -16.073 3.494 1.00 0.00 H +HETATM 8409 H2 HOH B 744 -10.176 -0.709 -18.983 1.00 0.00 H +HETATM 8410 H2 HOH B 744 36.709 -14.969 4.513 1.00 0.00 H +HETATM 8411 O HOH B 745 -18.854 0.678 -42.511 1.00 0.00 O +HETATM 8412 O HOH B 745 39.414 -17.047 -7.604 1.00 0.00 O +HETATM 8413 H1 HOH B 745 -19.759 0.717 -42.821 1.00 0.00 H +HETATM 8414 H1 HOH B 745 40.368 -16.970 -7.571 1.00 0.00 H +HETATM 8415 H2 HOH B 745 -18.503 1.551 -42.685 1.00 0.00 H +HETATM 8416 H2 HOH B 745 39.131 -16.302 -8.134 1.00 0.00 H +HETATM 8417 O HOH B 746 -20.452 3.547 -15.241 1.00 0.00 O +HETATM 8418 O HOH B 746 51.865 -17.593 -6.109 1.00 0.00 O +HETATM 8419 H1 HOH B 746 -20.597 2.611 -15.381 1.00 0.00 H +HETATM 8420 H1 HOH B 746 52.126 -18.469 -6.392 1.00 0.00 H +HETATM 8421 H2 HOH B 746 -19.765 3.587 -14.576 1.00 0.00 H +HETATM 8422 H2 HOH B 746 52.685 -17.166 -5.863 1.00 0.00 H +HETATM 8423 O HOH B 747 -1.031 5.182 -16.876 1.00 0.00 O +HETATM 8424 O HOH B 747 52.237 -2.095 0.210 1.00 0.00 O +HETATM 8425 H1 HOH B 747 -0.498 5.599 -17.554 1.00 0.00 H +HETATM 8426 H1 HOH B 747 52.357 -2.685 -0.534 1.00 0.00 H +HETATM 8427 H2 HOH B 747 -1.728 5.813 -16.698 1.00 0.00 H +HETATM 8428 H2 HOH B 747 53.075 -1.642 0.294 1.00 0.00 H +HETATM 8429 O HOH B 748 -3.272 7.011 -16.867 1.00 0.00 O +HETATM 8430 O HOH B 748 37.562 9.502 5.497 1.00 0.00 O +HETATM 8431 H1 HOH B 748 -3.620 7.153 -17.747 1.00 0.00 H +HETATM 8432 H1 HOH B 748 37.875 8.598 5.510 1.00 0.00 H +HETATM 8433 H2 HOH B 748 -3.022 7.884 -16.564 1.00 0.00 H +HETATM 8434 H2 HOH B 748 37.139 9.597 4.643 1.00 0.00 H +HETATM 8435 O HOH B 749 -9.674 5.598 -23.502 1.00 0.00 O +HETATM 8436 O HOH B 749 36.784 -1.725 6.895 1.00 0.00 O +HETATM 8437 H1 HOH B 749 -9.544 5.608 -24.451 1.00 0.00 H +HETATM 8438 H1 HOH B 749 35.899 -1.405 6.721 1.00 0.00 H +HETATM 8439 H2 HOH B 749 -9.735 4.670 -23.278 1.00 0.00 H +HETATM 8440 H2 HOH B 749 36.663 -2.640 7.150 1.00 0.00 H +HETATM 8441 O HOH B 750 -12.714 9.302 -18.022 1.00 0.00 O +HETATM 8442 O HOH B 750 38.364 3.056 8.559 1.00 0.00 O +HETATM 8443 H1 HOH B 750 -12.852 10.090 -17.496 1.00 0.00 H +HETATM 8444 H1 HOH B 750 38.517 3.425 7.690 1.00 0.00 H +HETATM 8445 H2 HOH B 750 -11.778 9.119 -17.939 1.00 0.00 H +HETATM 8446 H2 HOH B 750 38.175 3.814 9.112 1.00 0.00 H +HETATM 8447 O HOH B 751 -18.745 5.346 -21.078 1.00 0.00 O +HETATM 8448 O HOH B 751 38.681 6.582 2.427 1.00 0.00 O +HETATM 8449 H1 HOH B 751 -18.237 5.741 -21.787 1.00 0.00 H +HETATM 8450 H1 HOH B 751 38.040 6.108 1.898 1.00 0.00 H +HETATM 8451 H2 HOH B 751 -19.105 4.545 -21.458 1.00 0.00 H +HETATM 8452 H2 HOH B 751 38.744 7.443 2.014 1.00 0.00 H +HETATM 8453 O HOH B 752 -15.912 -17.632 -18.216 1.00 0.00 O +HETATM 8454 O HOH B 752 36.836 4.193 15.831 1.00 0.00 O +HETATM 8455 H1 HOH B 752 -16.280 -18.374 -17.737 1.00 0.00 H +HETATM 8456 H1 HOH B 752 36.380 3.403 16.120 1.00 0.00 H +HETATM 8457 H2 HOH B 752 -15.903 -16.917 -17.580 1.00 0.00 H +HETATM 8458 H2 HOH B 752 37.747 3.919 15.723 1.00 0.00 H +HETATM 8459 O HOH B 753 -20.802 0.787 -15.214 1.00 0.00 O +HETATM 8460 O HOH B 753 52.653 2.524 4.524 1.00 0.00 O +HETATM 8461 H1 HOH B 753 -21.676 0.674 -15.587 1.00 0.00 H +HETATM 8462 H1 HOH B 753 52.509 1.829 3.881 1.00 0.00 H +HETATM 8463 H2 HOH B 753 -20.208 0.475 -15.895 1.00 0.00 H +HETATM 8464 H2 HOH B 753 52.404 3.328 4.069 1.00 0.00 H +HETATM 8465 O HOH B 754 0.149 -3.185 -20.756 1.00 0.00 O +HETATM 8466 O HOH B 754 47.423 -16.005 2.321 1.00 0.00 O +HETATM 8467 H1 HOH B 754 0.749 -3.879 -20.483 1.00 0.00 H +HETATM 8468 H1 HOH B 754 46.686 -15.799 2.897 1.00 0.00 H +HETATM 8469 H2 HOH B 754 -0.679 -3.399 -20.327 1.00 0.00 H +HETATM 8470 H2 HOH B 754 48.125 -15.424 2.613 1.00 0.00 H +HETATM 8471 O HOH B 755 -12.674 -0.107 -13.372 1.00 0.00 O +HETATM 8472 O HOH B 755 36.511 -4.293 7.851 1.00 0.00 O +HETATM 8473 H1 HOH B 755 -13.562 -0.287 -13.681 1.00 0.00 H +HETATM 8474 H1 HOH B 755 36.648 -4.539 8.766 1.00 0.00 H +HETATM 8475 H2 HOH B 755 -12.363 -0.945 -13.032 1.00 0.00 H +HETATM 8476 H2 HOH B 755 35.671 -4.690 7.619 1.00 0.00 H +HETATM 8477 O HOH B 756 -13.735 0.889 -27.397 1.00 0.00 O +HETATM 8478 O HOH B 756 42.762 3.444 4.372 1.00 0.00 O +HETATM 8479 H1 HOH B 756 -13.321 0.140 -26.969 1.00 0.00 H +HETATM 8480 H1 HOH B 756 42.588 4.256 3.898 1.00 0.00 H +HETATM 8481 H2 HOH B 756 -13.483 0.810 -28.317 1.00 0.00 H +HETATM 8482 H2 HOH B 756 43.111 2.848 3.709 1.00 0.00 H +HETATM 8483 O HOH B 757 -16.571 -2.579 -16.179 1.00 0.00 O +HETATM 8484 O HOH B 757 40.441 0.419 7.189 1.00 0.00 O +HETATM 8485 H1 HOH B 757 -16.421 -2.093 -15.368 1.00 0.00 H +HETATM 8486 H1 HOH B 757 40.527 1.347 7.407 1.00 0.00 H +HETATM 8487 H2 HOH B 757 -15.701 -2.873 -16.448 1.00 0.00 H +HETATM 8488 H2 HOH B 757 40.515 -0.033 8.029 1.00 0.00 H +HETATM 8489 O HOH B 758 -9.678 7.415 -13.691 1.00 0.00 O +HETATM 8490 O HOH B 758 51.089 3.276 -10.109 1.00 0.00 O +HETATM 8491 H1 HOH B 758 -10.576 7.175 -13.464 1.00 0.00 H +HETATM 8492 H1 HOH B 758 51.572 3.094 -10.915 1.00 0.00 H +HETATM 8493 H2 HOH B 758 -9.769 8.007 -14.438 1.00 0.00 H +HETATM 8494 H2 HOH B 758 50.994 2.421 -9.689 1.00 0.00 H +HETATM 8495 O HOH B 759 -9.770 8.618 -19.635 1.00 0.00 O +HETATM 8496 O HOH B 759 49.139 7.733 2.218 1.00 0.00 O +HETATM 8497 H1 HOH B 759 -9.223 8.177 -18.984 1.00 0.00 H +HETATM 8498 H1 HOH B 759 50.075 7.664 2.405 1.00 0.00 H +HETATM 8499 H2 HOH B 759 -9.723 9.544 -19.400 1.00 0.00 H +HETATM 8500 H2 HOH B 759 48.892 6.864 1.902 1.00 0.00 H +HETATM 8501 O HOH B 760 -16.360 5.427 -14.036 1.00 0.00 O +HETATM 8502 O HOH B 760 52.682 6.675 15.060 1.00 0.00 O +HETATM 8503 H1 HOH B 760 -17.025 5.812 -13.465 1.00 0.00 H +HETATM 8504 H1 HOH B 760 52.021 6.923 15.706 1.00 0.00 H +HETATM 8505 H2 HOH B 760 -16.803 5.310 -14.876 1.00 0.00 H +HETATM 8506 H2 HOH B 760 52.180 6.308 14.332 1.00 0.00 H +HETATM 8507 O HOH B 761 -7.136 5.654 -18.915 1.00 0.00 O +HETATM 8508 O HOH B 761 51.675 -15.622 2.626 1.00 0.00 O +HETATM 8509 H1 HOH B 761 -6.380 5.571 -19.496 1.00 0.00 H +HETATM 8510 H1 HOH B 761 51.709 -15.676 3.581 1.00 0.00 H +HETATM 8511 H2 HOH B 761 -7.728 4.954 -19.190 1.00 0.00 H +HETATM 8512 H2 HOH B 761 51.081 -14.892 2.449 1.00 0.00 H +HETATM 8513 O HOH B 762 -7.989 4.842 -26.622 1.00 0.00 O +HETATM 8514 O HOH B 762 38.508 7.277 -0.878 1.00 0.00 O +HETATM 8515 H1 HOH B 762 -8.391 4.793 -27.489 1.00 0.00 H +HETATM 8516 H1 HOH B 762 37.652 6.852 -0.930 1.00 0.00 H +HETATM 8517 H2 HOH B 762 -7.678 5.744 -26.552 1.00 0.00 H +HETATM 8518 H2 HOH B 762 38.896 7.144 -1.742 1.00 0.00 H +HETATM 8519 O HOH B 763 -24.474 5.506 -20.190 1.00 0.00 O +HETATM 8520 O HOH B 763 45.526 8.138 4.423 1.00 0.00 O +HETATM 8521 H1 HOH B 763 -24.587 4.710 -19.671 1.00 0.00 H +HETATM 8522 H1 HOH B 763 46.176 7.437 4.376 1.00 0.00 H +HETATM 8523 H2 HOH B 763 -23.534 5.546 -20.367 1.00 0.00 H +HETATM 8524 H2 HOH B 763 44.689 7.701 4.265 1.00 0.00 H +HETATM 8525 O HOH B 764 -15.639 5.100 -40.361 1.00 0.00 O +HETATM 8526 O HOH B 764 36.251 4.899 6.681 1.00 0.00 O +HETATM 8527 H1 HOH B 764 -14.919 5.170 -40.987 1.00 0.00 H +HETATM 8528 H1 HOH B 764 37.179 4.682 6.768 1.00 0.00 H +HETATM 8529 H2 HOH B 764 -16.079 5.949 -40.406 1.00 0.00 H +HETATM 8530 H2 HOH B 764 36.219 5.530 5.963 1.00 0.00 H +HETATM 8531 O HOH B 765 2.399 -16.521 -20.418 1.00 0.00 O +HETATM 8532 O HOH B 765 47.898 -3.761 15.631 1.00 0.00 O +HETATM 8533 H1 HOH B 765 2.401 -17.349 -19.938 1.00 0.00 H +HETATM 8534 H1 HOH B 765 48.579 -3.089 15.661 1.00 0.00 H +HETATM 8535 H2 HOH B 765 2.983 -15.952 -19.918 1.00 0.00 H +HETATM 8536 H2 HOH B 765 48.082 -4.254 14.831 1.00 0.00 H +HETATM 8537 O HOH B 766 -18.886 -3.158 -17.686 1.00 0.00 O +HETATM 8538 O HOH B 766 35.757 -19.907 -7.001 1.00 0.00 O +HETATM 8539 H1 HOH B 766 -18.995 -4.065 -17.398 1.00 0.00 H +HETATM 8540 H1 HOH B 766 35.762 -19.979 -7.956 1.00 0.00 H +HETATM 8541 H2 HOH B 766 -18.028 -2.901 -17.348 1.00 0.00 H +HETATM 8542 H2 HOH B 766 36.302 -20.635 -6.703 1.00 0.00 H +HETATM 8543 O HOH B 767 -14.453 -16.632 -21.321 1.00 0.00 O +HETATM 8544 O HOH B 767 43.474 -15.532 15.686 1.00 0.00 O +HETATM 8545 H1 HOH B 767 -15.257 -16.725 -20.810 1.00 0.00 H +HETATM 8546 H1 HOH B 767 43.849 -15.447 16.562 1.00 0.00 H +HETATM 8547 H2 HOH B 767 -13.863 -17.296 -20.965 1.00 0.00 H +HETATM 8548 H2 HOH B 767 42.991 -16.358 15.710 1.00 0.00 H +HETATM 8549 O HOH B 768 -13.034 8.766 -15.247 1.00 0.00 O +HETATM 8550 O HOH B 768 50.242 4.124 15.723 1.00 0.00 O +HETATM 8551 H1 HOH B 768 -13.984 8.760 -15.365 1.00 0.00 H +HETATM 8552 H1 HOH B 768 49.384 4.547 15.744 1.00 0.00 H +HETATM 8553 H2 HOH B 768 -12.681 8.611 -16.123 1.00 0.00 H +HETATM 8554 H2 HOH B 768 50.717 4.578 15.027 1.00 0.00 H +HETATM 8555 O HOH B 769 -15.888 -7.529 -30.370 1.00 0.00 O +HETATM 8556 O HOH B 769 37.112 0.327 12.976 1.00 0.00 O +HETATM 8557 H1 HOH B 769 -15.614 -6.975 -31.100 1.00 0.00 H +HETATM 8558 H1 HOH B 769 37.619 -0.302 12.462 1.00 0.00 H +HETATM 8559 H2 HOH B 769 -15.123 -8.073 -30.181 1.00 0.00 H +HETATM 8560 H2 HOH B 769 36.506 0.718 12.346 1.00 0.00 H +HETATM 8561 O HOH B 770 -19.503 1.820 -38.652 1.00 0.00 O +HETATM 8562 O HOH B 770 38.471 5.526 10.004 1.00 0.00 O +HETATM 8563 H1 HOH B 770 -18.888 2.151 -39.307 1.00 0.00 H +HETATM 8564 H1 HOH B 770 39.397 5.311 9.889 1.00 0.00 H +HETATM 8565 H2 HOH B 770 -18.984 1.749 -37.850 1.00 0.00 H +HETATM 8566 H2 HOH B 770 38.476 6.382 10.433 1.00 0.00 H +HETATM 8567 O HOH B 771 -23.188 3.682 -40.863 1.00 0.00 O +HETATM 8568 O HOH B 771 39.424 -17.546 -11.609 1.00 0.00 O +HETATM 8569 H1 HOH B 771 -22.668 3.186 -41.495 1.00 0.00 H +HETATM 8570 H1 HOH B 771 38.787 -17.088 -12.158 1.00 0.00 H +HETATM 8571 H2 HOH B 771 -22.750 3.536 -40.025 1.00 0.00 H +HETATM 8572 H2 HOH B 771 38.897 -18.132 -11.067 1.00 0.00 H +HETATM 8573 O HOH B 772 -23.096 0.735 -20.819 1.00 0.00 O +HETATM 8574 O HOH B 772 52.464 -18.976 13.945 1.00 0.00 O +HETATM 8575 H1 HOH B 772 -22.846 0.067 -21.457 1.00 0.00 H +HETATM 8576 H1 HOH B 772 53.104 -19.591 14.305 1.00 0.00 H +HETATM 8577 H2 HOH B 772 -22.410 1.399 -20.885 1.00 0.00 H +HETATM 8578 H2 HOH B 772 52.751 -18.119 14.260 1.00 0.00 H +HETATM 8579 O HOH B 773 -16.959 6.016 -23.088 1.00 0.00 O +HETATM 8580 O HOH B 773 52.668 8.226 11.673 1.00 0.00 O +HETATM 8581 H1 HOH B 773 -16.947 6.463 -23.934 1.00 0.00 H +HETATM 8582 H1 HOH B 773 53.209 8.320 12.457 1.00 0.00 H +HETATM 8583 H2 HOH B 773 -16.130 6.261 -22.676 1.00 0.00 H +HETATM 8584 H2 HOH B 773 52.803 7.320 11.396 1.00 0.00 H +HETATM 8585 O HOH B 774 -13.527 -17.995 -15.016 1.00 0.00 O +HETATM 8586 O HOH B 774 38.801 9.512 10.720 1.00 0.00 O +HETATM 8587 H1 HOH B 774 -14.407 -18.194 -15.336 1.00 0.00 H +HETATM 8588 H1 HOH B 774 38.523 9.314 9.826 1.00 0.00 H +HETATM 8589 H2 HOH B 774 -13.651 -17.776 -14.093 1.00 0.00 H +HETATM 8590 H2 HOH B 774 39.237 10.362 10.654 1.00 0.00 H +HETATM 8591 O HOH B 775 -12.211 0.908 -15.973 1.00 0.00 O +HETATM 8592 O HOH B 775 38.332 0.975 -12.610 1.00 0.00 O +HETATM 8593 H1 HOH B 775 -13.018 1.403 -16.117 1.00 0.00 H +HETATM 8594 H1 HOH B 775 37.491 1.433 -12.601 1.00 0.00 H +HETATM 8595 H2 HOH B 775 -11.933 1.154 -15.091 1.00 0.00 H +HETATM 8596 H2 HOH B 775 38.518 0.835 -13.539 1.00 0.00 H +HETATM 8597 O HOH B 776 -2.726 5.672 -23.897 1.00 0.00 O +HETATM 8598 O HOH B 776 40.667 0.074 10.173 1.00 0.00 O +HETATM 8599 H1 HOH B 776 -2.488 5.303 -24.747 1.00 0.00 H +HETATM 8600 H1 HOH B 776 41.061 0.620 10.853 1.00 0.00 H +HETATM 8601 H2 HOH B 776 -3.234 4.981 -23.470 1.00 0.00 H +HETATM 8602 H2 HOH B 776 39.861 -0.258 10.569 1.00 0.00 H +HETATM 8603 O HOH B 777 -22.462 5.857 -16.707 1.00 0.00 O +HETATM 8604 O HOH B 777 37.692 -17.744 6.495 1.00 0.00 O +HETATM 8605 H1 HOH B 777 -23.342 6.195 -16.869 1.00 0.00 H +HETATM 8606 H1 HOH B 777 37.664 -17.085 5.801 1.00 0.00 H +HETATM 8607 H2 HOH B 777 -22.562 5.281 -15.949 1.00 0.00 H +HETATM 8608 H2 HOH B 777 37.020 -18.380 6.250 1.00 0.00 H +HETATM 8609 O HOH B 778 2.129 3.224 -39.255 1.00 0.00 O +HETATM 8610 O HOH B 778 51.656 9.074 5.445 1.00 0.00 O +HETATM 8611 H1 HOH B 778 2.896 3.110 -39.816 1.00 0.00 H +HETATM 8612 H1 HOH B 778 50.719 8.987 5.268 1.00 0.00 H +HETATM 8613 H2 HOH B 778 1.781 4.082 -39.496 1.00 0.00 H +HETATM 8614 H2 HOH B 778 51.764 8.739 6.335 1.00 0.00 H +HETATM 8615 O HOH B 779 -12.265 8.151 -20.993 1.00 0.00 O +HETATM 8616 O HOH B 779 36.497 -13.969 -12.240 1.00 0.00 O +HETATM 8617 H1 HOH B 779 -11.509 8.162 -20.406 1.00 0.00 H +HETATM 8618 H1 HOH B 779 36.826 -13.515 -13.016 1.00 0.00 H +HETATM 8619 H2 HOH B 779 -12.458 9.075 -21.153 1.00 0.00 H +HETATM 8620 H2 HOH B 779 37.241 -13.988 -11.639 1.00 0.00 H +HETATM 8621 O HOH B 780 -17.467 9.473 -18.743 1.00 0.00 O +HETATM 8622 O HOH B 780 40.191 5.676 12.829 1.00 0.00 O +HETATM 8623 H1 HOH B 780 -16.967 8.939 -18.126 1.00 0.00 H +HETATM 8624 H1 HOH B 780 39.256 5.842 12.946 1.00 0.00 H +HETATM 8625 H2 HOH B 780 -16.835 9.714 -19.420 1.00 0.00 H +HETATM 8626 H2 HOH B 780 40.329 4.805 13.203 1.00 0.00 H +HETATM 8627 O HOH B 781 -8.493 -18.082 -21.446 1.00 0.00 O +HETATM 8628 O HOH B 781 45.629 6.047 8.824 1.00 0.00 O +HETATM 8629 H1 HOH B 781 -8.857 -18.230 -20.573 1.00 0.00 H +HETATM 8630 H1 HOH B 781 46.456 5.576 8.929 1.00 0.00 H +HETATM 8631 H2 HOH B 781 -7.589 -18.390 -21.384 1.00 0.00 H +HETATM 8632 H2 HOH B 781 45.889 6.959 8.688 1.00 0.00 H +HETATM 8633 O HOH B 782 -15.477 1.485 -23.288 1.00 0.00 O +HETATM 8634 O HOH B 782 48.742 9.061 4.959 1.00 0.00 O +HETATM 8635 H1 HOH B 782 -16.141 1.405 -23.973 1.00 0.00 H +HETATM 8636 H1 HOH B 782 49.049 8.472 4.270 1.00 0.00 H +HETATM 8637 H2 HOH B 782 -15.386 0.599 -22.937 1.00 0.00 H +HETATM 8638 H2 HOH B 782 47.973 9.489 4.583 1.00 0.00 H +HETATM 8639 O HOH B 783 -5.031 -0.787 -22.808 1.00 0.00 O +HETATM 8640 O HOH B 783 39.749 -6.511 30.616 1.00 0.00 O +HETATM 8641 H1 HOH B 783 -5.343 -1.074 -23.666 1.00 0.00 H +HETATM 8642 H1 HOH B 783 39.649 -5.762 31.203 1.00 0.00 H +HETATM 8643 H2 HOH B 783 -5.828 -0.598 -22.313 1.00 0.00 H +HETATM 8644 H2 HOH B 783 40.294 -7.128 31.104 1.00 0.00 H +HETATM 8645 O HOH B 784 -9.837 -16.829 -14.408 1.00 0.00 O +HETATM 8646 O HOH B 784 42.592 7.088 20.988 1.00 0.00 O +HETATM 8647 H1 HOH B 784 -10.200 -17.698 -14.584 1.00 0.00 H +HETATM 8648 H1 HOH B 784 41.887 6.531 21.318 1.00 0.00 H +HETATM 8649 H2 HOH B 784 -9.318 -16.625 -15.186 1.00 0.00 H +HETATM 8650 H2 HOH B 784 42.617 7.827 21.596 1.00 0.00 H +HETATM 8651 O HOH B 785 -7.270 -4.461 -17.238 1.00 0.00 O +HETATM 8652 O HOH B 785 47.513 -8.218 28.936 1.00 0.00 O +HETATM 8653 H1 HOH B 785 -6.597 -3.781 -17.280 1.00 0.00 H +HETATM 8654 H1 HOH B 785 46.918 -8.941 29.135 1.00 0.00 H +HETATM 8655 H2 HOH B 785 -8.078 -3.987 -17.043 1.00 0.00 H +HETATM 8656 H2 HOH B 785 48.385 -8.610 28.964 1.00 0.00 H +HETATM 8657 O HOH B 786 -11.307 -18.632 -23.145 1.00 0.00 O +HETATM 8658 O HOH B 786 41.507 -13.217 25.556 1.00 0.00 O +HETATM 8659 H1 HOH B 786 -10.407 -18.582 -22.822 1.00 0.00 H +HETATM 8660 H1 HOH B 786 41.042 -14.014 25.303 1.00 0.00 H +HETATM 8661 H2 HOH B 786 -11.432 -19.555 -23.365 1.00 0.00 H +HETATM 8662 H2 HOH B 786 41.531 -12.690 24.757 1.00 0.00 H +HETATM 8663 O HOH B 787 -16.119 -18.919 -15.002 1.00 0.00 O +HETATM 8664 O HOH B 787 50.733 -2.358 32.460 1.00 0.00 O +HETATM 8665 H1 HOH B 787 -16.776 -18.778 -14.320 1.00 0.00 H +HETATM 8666 H1 HOH B 787 49.922 -2.540 31.985 1.00 0.00 H +HETATM 8667 H2 HOH B 787 -16.183 -19.853 -15.206 1.00 0.00 H +HETATM 8668 H2 HOH B 787 51.418 -2.414 31.793 1.00 0.00 H +HETATM 8669 O HOH B 788 -14.236 1.828 -19.979 1.00 0.00 O +HETATM 8670 O HOH B 788 36.264 -6.113 25.391 1.00 0.00 O +HETATM 8671 H1 HOH B 788 -14.076 2.313 -20.789 1.00 0.00 H +HETATM 8672 H1 HOH B 788 35.441 -5.793 25.019 1.00 0.00 H +HETATM 8673 H2 HOH B 788 -13.376 1.763 -19.564 1.00 0.00 H +HETATM 8674 H2 HOH B 788 36.537 -6.814 24.800 1.00 0.00 H +HETATM 8675 O HOH B 789 -5.885 -12.158 -41.538 1.00 0.00 O +HETATM 8676 O HOH B 789 46.854 -8.838 22.559 1.00 0.00 O +HETATM 8677 H1 HOH B 789 -5.172 -11.804 -41.007 1.00 0.00 H +HETATM 8678 H1 HOH B 789 46.270 -8.388 23.169 1.00 0.00 H +HETATM 8679 H2 HOH B 789 -6.321 -11.386 -41.900 1.00 0.00 H +HETATM 8680 H2 HOH B 789 47.307 -9.489 23.095 1.00 0.00 H +HETATM 8681 O HOH B 790 -9.240 -2.925 -16.749 1.00 0.00 O +HETATM 8682 O HOH B 790 41.243 -6.500 25.805 1.00 0.00 O +HETATM 8683 H1 HOH B 790 -9.131 -2.494 -15.901 1.00 0.00 H +HETATM 8684 H1 HOH B 790 41.393 -6.469 26.750 1.00 0.00 H +HETATM 8685 H2 HOH B 790 -9.827 -3.659 -16.571 1.00 0.00 H +HETATM 8686 H2 HOH B 790 40.382 -6.100 25.685 1.00 0.00 H +HETATM 8687 O HOH B 791 -17.093 6.225 -16.850 1.00 0.00 O +HETATM 8688 O HOH B 791 48.559 5.366 31.053 1.00 0.00 O +HETATM 8689 H1 HOH B 791 -18.018 6.099 -17.063 1.00 0.00 H +HETATM 8690 H1 HOH B 791 49.492 5.174 30.964 1.00 0.00 H +HETATM 8691 H2 HOH B 791 -16.652 6.240 -17.699 1.00 0.00 H +HETATM 8692 H2 HOH B 791 48.152 4.935 30.302 1.00 0.00 H +HETATM 8693 O HOH B 792 -9.919 0.724 -39.367 1.00 0.00 O +HETATM 8694 O HOH B 792 46.313 -4.202 23.520 1.00 0.00 O +HETATM 8695 H1 HOH B 792 -10.004 0.581 -40.310 1.00 0.00 H +HETATM 8696 H1 HOH B 792 46.762 -3.361 23.604 1.00 0.00 H +HETATM 8697 H2 HOH B 792 -9.349 0.016 -39.068 1.00 0.00 H +HETATM 8698 H2 HOH B 792 45.505 -4.093 24.022 1.00 0.00 H +HETATM 8699 O HOH B 793 -17.232 7.361 -25.461 1.00 0.00 O +HETATM 8700 O HOH B 793 38.017 0.584 20.701 1.00 0.00 O +HETATM 8701 H1 HOH B 793 -17.543 7.090 -26.325 1.00 0.00 H +HETATM 8702 H1 HOH B 793 38.810 1.120 20.702 1.00 0.00 H +HETATM 8703 H2 HOH B 793 -17.831 8.060 -25.199 1.00 0.00 H +HETATM 8704 H2 HOH B 793 38.301 -0.266 21.037 1.00 0.00 H +HETATM 8705 O HOH B 794 0.722 -17.173 -17.741 1.00 0.00 O +HETATM 8706 O HOH B 794 49.158 -5.508 17.390 1.00 0.00 O +HETATM 8707 H1 HOH B 794 0.388 -17.492 -18.579 1.00 0.00 H +HETATM 8708 H1 HOH B 794 48.529 -6.209 17.561 1.00 0.00 H +HETATM 8709 H2 HOH B 794 1.265 -17.889 -17.411 1.00 0.00 H +HETATM 8710 H2 HOH B 794 48.706 -4.923 16.782 1.00 0.00 H +HETATM 8711 O HOH B 795 -8.574 8.537 -39.892 1.00 0.00 O +HETATM 8712 O HOH B 795 47.388 2.932 25.398 1.00 0.00 O +HETATM 8713 H1 HOH B 795 -8.710 7.611 -40.092 1.00 0.00 H +HETATM 8714 H1 HOH B 795 47.318 3.696 24.827 1.00 0.00 H +HETATM 8715 H2 HOH B 795 -9.242 8.994 -40.403 1.00 0.00 H +HETATM 8716 H2 HOH B 795 47.704 2.232 24.826 1.00 0.00 H +HETATM 8717 O HOH B 796 -15.286 -19.010 -41.970 1.00 0.00 O +HETATM 8718 O HOH B 796 50.159 5.863 18.746 1.00 0.00 O +HETATM 8719 H1 HOH B 796 -15.970 -19.680 -41.994 1.00 0.00 H +HETATM 8720 H1 HOH B 796 50.783 5.857 18.020 1.00 0.00 H +HETATM 8721 H2 HOH B 796 -15.699 -18.232 -42.343 1.00 0.00 H +HETATM 8722 H2 HOH B 796 50.600 5.378 19.444 1.00 0.00 H +HETATM 8723 O HOH B 797 -16.339 8.982 -32.608 1.00 0.00 O +HETATM 8724 O HOH B 797 37.217 -12.318 21.993 1.00 0.00 O +HETATM 8725 H1 HOH B 797 -15.760 8.660 -31.918 1.00 0.00 H +HETATM 8726 H1 HOH B 797 37.541 -13.106 21.558 1.00 0.00 H +HETATM 8727 H2 HOH B 797 -16.861 9.663 -32.184 1.00 0.00 H +HETATM 8728 H2 HOH B 797 38.003 -11.892 22.336 1.00 0.00 H +HETATM 8729 O HOH B 798 -11.539 -3.325 -29.280 1.00 0.00 O +HETATM 8730 O HOH B 798 40.006 -18.491 33.493 1.00 0.00 O +HETATM 8731 H1 HOH B 798 -11.907 -4.205 -29.208 1.00 0.00 H +HETATM 8732 H1 HOH B 798 39.075 -18.354 33.319 1.00 0.00 H +HETATM 8733 H2 HOH B 798 -12.178 -2.840 -29.803 1.00 0.00 H +HETATM 8734 H2 HOH B 798 40.396 -18.615 32.628 1.00 0.00 H +HETATM 8735 O HOH B 799 -15.949 8.401 -15.348 1.00 0.00 O +HETATM 8736 O HOH B 799 50.783 -19.506 25.727 1.00 0.00 O +HETATM 8737 H1 HOH B 799 -16.275 7.817 -16.033 1.00 0.00 H +HETATM 8738 H1 HOH B 799 50.393 -18.758 25.275 1.00 0.00 H +HETATM 8739 H2 HOH B 799 -16.351 8.074 -14.543 1.00 0.00 H +HETATM 8740 H2 HOH B 799 50.718 -20.226 25.100 1.00 0.00 H +HETATM 8741 O HOH B 800 -11.250 -4.951 -16.786 1.00 0.00 O +HETATM 8742 O HOH B 800 51.047 -6.151 29.950 1.00 0.00 O +HETATM 8743 H1 HOH B 800 -11.372 -5.900 -16.809 1.00 0.00 H +HETATM 8744 H1 HOH B 800 50.438 -6.205 30.687 1.00 0.00 H +HETATM 8745 H2 HOH B 800 -11.169 -4.698 -17.706 1.00 0.00 H +HETATM 8746 H2 HOH B 800 50.496 -5.930 29.199 1.00 0.00 H +HETATM 8747 O HOH B 801 -18.870 -20.010 -22.248 1.00 0.00 O +HETATM 8748 O HOH B 801 42.503 6.740 26.613 1.00 0.00 O +HETATM 8749 H1 HOH B 801 -19.220 -19.383 -21.615 1.00 0.00 H +HETATM 8750 H1 HOH B 801 42.720 7.623 26.911 1.00 0.00 H +HETATM 8751 H2 HOH B 801 -19.008 -20.865 -21.839 1.00 0.00 H +HETATM 8752 H2 HOH B 801 42.645 6.764 25.667 1.00 0.00 H +HETATM 8753 O HOH B 802 -9.701 -12.390 -37.790 1.00 0.00 O +HETATM 8754 O HOH B 802 43.982 -13.802 20.357 1.00 0.00 O +HETATM 8755 H1 HOH B 802 -9.009 -12.511 -38.440 1.00 0.00 H +HETATM 8756 H1 HOH B 802 44.646 -13.280 19.907 1.00 0.00 H +HETATM 8757 H2 HOH B 802 -9.972 -13.279 -37.561 1.00 0.00 H +HETATM 8758 H2 HOH B 802 43.616 -13.209 21.014 1.00 0.00 H +HETATM 8759 O HOH B 803 -12.129 -13.840 -35.268 1.00 0.00 O +HETATM 8760 O HOH B 803 43.422 -6.416 23.947 1.00 0.00 O +HETATM 8761 H1 HOH B 803 -11.308 -14.267 -35.511 1.00 0.00 H +HETATM 8762 H1 HOH B 803 42.787 -6.677 24.614 1.00 0.00 H +HETATM 8763 H2 HOH B 803 -12.795 -14.284 -35.793 1.00 0.00 H +HETATM 8764 H2 HOH B 803 43.993 -7.178 23.848 1.00 0.00 H +HETATM 8765 O HOH B 804 -13.598 -13.975 -13.179 1.00 0.00 O +HETATM 8766 O HOH B 804 44.714 -17.379 29.156 1.00 0.00 O +HETATM 8767 H1 HOH B 804 -13.251 -13.297 -12.600 1.00 0.00 H +HETATM 8768 H1 HOH B 804 44.894 -16.923 28.334 1.00 0.00 H +HETATM 8769 H2 HOH B 804 -14.218 -13.514 -13.745 1.00 0.00 H +HETATM 8770 H2 HOH B 804 45.401 -17.080 29.753 1.00 0.00 H +HETATM 8771 O HOH B 805 0.589 -5.069 -36.730 1.00 0.00 O +HETATM 8772 O HOH B 805 51.479 -6.193 25.866 1.00 0.00 O +HETATM 8773 H1 HOH B 805 -0.300 -4.842 -37.004 1.00 0.00 H +HETATM 8774 H1 HOH B 805 50.793 -5.620 25.524 1.00 0.00 H +HETATM 8775 H2 HOH B 805 1.120 -4.316 -36.988 1.00 0.00 H +HETATM 8776 H2 HOH B 805 51.030 -7.015 26.063 1.00 0.00 H +HETATM 8777 O HOH B 806 -4.995 -12.640 -30.353 1.00 0.00 O +HETATM 8778 O HOH B 806 43.277 -2.885 29.357 1.00 0.00 O +HETATM 8779 H1 HOH B 806 -4.808 -12.207 -31.186 1.00 0.00 H +HETATM 8780 H1 HOH B 806 42.761 -2.292 29.904 1.00 0.00 H +HETATM 8781 H2 HOH B 806 -5.392 -11.958 -29.811 1.00 0.00 H +HETATM 8782 H2 HOH B 806 43.242 -3.725 29.815 1.00 0.00 H +HETATM 8783 O HOH B 807 5.567 -7.253 -22.988 1.00 0.00 O +HETATM 8784 O HOH B 807 46.820 6.111 18.413 1.00 0.00 O +HETATM 8785 H1 HOH B 807 4.869 -6.637 -23.212 1.00 0.00 H +HETATM 8786 H1 HOH B 807 46.879 7.061 18.515 1.00 0.00 H +HETATM 8787 H2 HOH B 807 5.177 -8.116 -23.127 1.00 0.00 H +HETATM 8788 H2 HOH B 807 47.267 5.759 19.182 1.00 0.00 H +HETATM 8789 O HOH B 808 -0.935 -12.086 -28.545 1.00 0.00 O +HETATM 8790 O HOH B 808 40.315 -16.575 29.202 1.00 0.00 O +HETATM 8791 H1 HOH B 808 -1.309 -11.718 -29.346 1.00 0.00 H +HETATM 8792 H1 HOH B 808 39.462 -16.236 28.928 1.00 0.00 H +HETATM 8793 H2 HOH B 808 -1.301 -12.969 -28.493 1.00 0.00 H +HETATM 8794 H2 HOH B 808 40.859 -15.795 29.309 1.00 0.00 H +HETATM 8795 O HOH B 809 3.107 -16.192 -32.492 1.00 0.00 O +HETATM 8796 O HOH B 809 46.994 0.631 29.835 1.00 0.00 O +HETATM 8797 H1 HOH B 809 2.965 -15.892 -33.389 1.00 0.00 H +HETATM 8798 H1 HOH B 809 46.973 1.400 29.264 1.00 0.00 H +HETATM 8799 H2 HOH B 809 3.342 -17.116 -32.581 1.00 0.00 H +HETATM 8800 H2 HOH B 809 47.915 0.372 29.854 1.00 0.00 H +HETATM 8801 O HOH B 810 -0.530 -12.275 -32.012 1.00 0.00 O +HETATM 8802 O HOH B 810 50.161 -0.660 24.662 1.00 0.00 O +HETATM 8803 H1 HOH B 810 -1.107 -11.701 -32.515 1.00 0.00 H +HETATM 8804 H1 HOH B 810 49.649 -1.225 25.240 1.00 0.00 H +HETATM 8805 H2 HOH B 810 0.131 -12.562 -32.642 1.00 0.00 H +HETATM 8806 H2 HOH B 810 49.535 -0.006 24.350 1.00 0.00 H +HETATM 8807 O HOH B 811 -0.232 -18.836 -32.203 1.00 0.00 O +HETATM 8808 O HOH B 811 40.545 -6.106 22.909 1.00 0.00 O +HETATM 8809 H1 HOH B 811 -1.148 -18.717 -31.953 1.00 0.00 H +HETATM 8810 H1 HOH B 811 40.871 -6.905 23.324 1.00 0.00 H +HETATM 8811 H2 HOH B 811 -0.262 -19.444 -32.941 1.00 0.00 H +HETATM 8812 H2 HOH B 811 40.024 -5.678 23.588 1.00 0.00 H +HETATM 8813 O HOH B 812 -1.547 1.660 -13.243 1.00 0.00 O +HETATM 8814 O HOH B 812 38.628 3.535 21.848 1.00 0.00 O +HETATM 8815 H1 HOH B 812 -1.262 0.975 -12.637 1.00 0.00 H +HETATM 8816 H1 HOH B 812 38.188 2.945 22.460 1.00 0.00 H +HETATM 8817 H2 HOH B 812 -0.974 1.560 -14.003 1.00 0.00 H +HETATM 8818 H2 HOH B 812 39.419 3.064 21.586 1.00 0.00 H +HETATM 8819 O HOH B 813 -24.311 -13.458 -25.562 1.00 0.00 O +HETATM 8820 O HOH B 813 45.019 -14.188 30.415 1.00 0.00 O +HETATM 8821 H1 HOH B 813 -23.593 -12.854 -25.373 1.00 0.00 H +HETATM 8822 H1 HOH B 813 44.096 -14.365 30.596 1.00 0.00 H +HETATM 8823 H2 HOH B 813 -24.654 -13.165 -26.406 1.00 0.00 H +HETATM 8824 H2 HOH B 813 45.173 -14.576 29.554 1.00 0.00 H +HETATM 8825 O HOH B 814 -4.984 -8.162 -41.437 1.00 0.00 O +HETATM 8826 O HOH B 814 42.087 -1.139 31.066 1.00 0.00 O +HETATM 8827 H1 HOH B 814 -5.927 -8.067 -41.572 1.00 0.00 H +HETATM 8828 H1 HOH B 814 41.425 -1.230 31.751 1.00 0.00 H +HETATM 8829 H2 HOH B 814 -4.811 -9.089 -41.604 1.00 0.00 H +HETATM 8830 H2 HOH B 814 42.718 -0.515 31.424 1.00 0.00 H +HETATM 8831 O HOH B 815 -5.749 -15.296 -30.637 1.00 0.00 O +HETATM 8832 O HOH B 815 48.355 -15.444 29.890 1.00 0.00 O +HETATM 8833 H1 HOH B 815 -5.179 -15.703 -31.290 1.00 0.00 H +HETATM 8834 H1 HOH B 815 49.184 -15.910 29.778 1.00 0.00 H +HETATM 8835 H2 HOH B 815 -5.375 -14.425 -30.501 1.00 0.00 H +HETATM 8836 H2 HOH B 815 47.998 -15.785 30.711 1.00 0.00 H +HETATM 8837 O HOH B 816 3.849 3.137 -28.277 1.00 0.00 O +HETATM 8838 O HOH B 816 46.547 -4.671 28.756 1.00 0.00 O +HETATM 8839 H1 HOH B 816 3.192 3.267 -28.960 1.00 0.00 H +HETATM 8840 H1 HOH B 816 45.699 -5.078 28.580 1.00 0.00 H +HETATM 8841 H2 HOH B 816 4.664 2.979 -28.755 1.00 0.00 H +HETATM 8842 H2 HOH B 816 46.357 -3.734 28.811 1.00 0.00 H +HETATM 8843 O HOH B 817 3.389 -17.401 -39.196 1.00 0.00 O +HETATM 8844 O HOH B 817 46.906 -11.534 26.205 1.00 0.00 O +HETATM 8845 H1 HOH B 817 3.844 -18.168 -39.544 1.00 0.00 H +HETATM 8846 H1 HOH B 817 46.969 -12.243 26.846 1.00 0.00 H +HETATM 8847 H2 HOH B 817 2.669 -17.251 -39.808 1.00 0.00 H +HETATM 8848 H2 HOH B 817 46.301 -10.907 26.599 1.00 0.00 H +HETATM 8849 O HOH B 818 -8.502 -13.169 -42.485 1.00 0.00 O +HETATM 8850 O HOH B 818 43.005 8.626 18.535 1.00 0.00 O +HETATM 8851 H1 HOH B 818 -9.169 -13.334 -41.818 1.00 0.00 H +HETATM 8852 H1 HOH B 818 42.309 8.101 18.140 1.00 0.00 H +HETATM 8853 H2 HOH B 818 -7.915 -12.529 -42.084 1.00 0.00 H +HETATM 8854 H2 HOH B 818 42.915 8.474 19.476 1.00 0.00 H +HETATM 8855 O HOH B 819 -4.838 -2.946 -16.499 1.00 0.00 O +HETATM 8856 O HOH B 819 51.318 -1.579 21.404 1.00 0.00 O +HETATM 8857 H1 HOH B 819 -4.080 -3.313 -16.954 1.00 0.00 H +HETATM 8858 H1 HOH B 819 51.495 -1.583 20.464 1.00 0.00 H +HETATM 8859 H2 HOH B 819 -4.834 -3.374 -15.643 1.00 0.00 H +HETATM 8860 H2 HOH B 819 51.876 -2.273 21.756 1.00 0.00 H +HETATM 8861 O HOH B 820 1.568 -14.750 -28.377 1.00 0.00 O +HETATM 8862 O HOH B 820 41.635 -19.306 21.318 1.00 0.00 O +HETATM 8863 H1 HOH B 820 1.787 -14.347 -29.217 1.00 0.00 H +HETATM 8864 H1 HOH B 820 42.484 -19.715 21.149 1.00 0.00 H +HETATM 8865 H2 HOH B 820 1.391 -15.666 -28.589 1.00 0.00 H +HETATM 8866 H2 HOH B 820 41.789 -18.371 21.186 1.00 0.00 H +HETATM 8867 O HOH B 821 1.079 -13.216 -37.646 1.00 0.00 O +HETATM 8868 O HOH B 821 45.040 -11.465 23.419 1.00 0.00 O +HETATM 8869 H1 HOH B 821 0.514 -13.979 -37.767 1.00 0.00 H +HETATM 8870 H1 HOH B 821 45.529 -11.731 24.198 1.00 0.00 H +HETATM 8871 H2 HOH B 821 1.392 -13.007 -38.527 1.00 0.00 H +HETATM 8872 H2 HOH B 821 45.647 -10.904 22.936 1.00 0.00 H +HETATM 8873 O HOH B 822 -23.909 2.705 -29.887 1.00 0.00 O +HETATM 8874 O HOH B 822 46.596 -1.790 32.821 1.00 0.00 O +HETATM 8875 H1 HOH B 822 -24.159 1.797 -30.057 1.00 0.00 H +HETATM 8876 H1 HOH B 822 47.231 -2.303 32.321 1.00 0.00 H +HETATM 8877 H2 HOH B 822 -23.012 2.650 -29.558 1.00 0.00 H +HETATM 8878 H2 HOH B 822 45.767 -2.253 32.704 1.00 0.00 H +HETATM 8879 O HOH B 823 -9.574 -8.927 -22.650 1.00 0.00 O +HETATM 8880 O HOH B 823 44.701 -10.105 26.834 1.00 0.00 O +HETATM 8881 H1 HOH B 823 -10.251 -8.454 -23.134 1.00 0.00 H +HETATM 8882 H1 HOH B 823 44.937 -9.865 27.730 1.00 0.00 H +HETATM 8883 H2 HOH B 823 -8.994 -8.241 -22.317 1.00 0.00 H +HETATM 8884 H2 HOH B 823 43.768 -10.316 26.880 1.00 0.00 H +HETATM 8885 O HOH B 824 -5.906 3.618 -33.957 1.00 0.00 O +HETATM 8886 O HOH B 824 44.291 2.899 22.582 1.00 0.00 O +HETATM 8887 H1 HOH B 824 -5.534 4.430 -34.299 1.00 0.00 H +HETATM 8888 H1 HOH B 824 44.792 2.517 23.303 1.00 0.00 H +HETATM 8889 H2 HOH B 824 -5.457 2.925 -34.441 1.00 0.00 H +HETATM 8890 H2 HOH B 824 44.933 3.024 21.883 1.00 0.00 H +HETATM 8891 O HOH B 825 -7.664 -13.180 -39.259 1.00 0.00 O +HETATM 8892 O HOH B 825 47.819 -17.159 23.504 1.00 0.00 O +HETATM 8893 H1 HOH B 825 -7.175 -12.671 -39.906 1.00 0.00 H +HETATM 8894 H1 HOH B 825 48.211 -16.679 24.234 1.00 0.00 H +HETATM 8895 H2 HOH B 825 -7.587 -14.086 -39.559 1.00 0.00 H +HETATM 8896 H2 HOH B 825 48.454 -17.846 23.299 1.00 0.00 H +HETATM 8897 O HOH B 826 -18.756 -16.270 -25.183 1.00 0.00 O +HETATM 8898 O HOH B 826 38.392 -9.865 32.794 1.00 0.00 O +HETATM 8899 H1 HOH B 826 -18.242 -16.771 -24.551 1.00 0.00 H +HETATM 8900 H1 HOH B 826 37.826 -9.393 32.183 1.00 0.00 H +HETATM 8901 H2 HOH B 826 -19.262 -16.930 -25.658 1.00 0.00 H +HETATM 8902 H2 HOH B 826 37.786 -10.318 33.381 1.00 0.00 H +HETATM 8903 O HOH B 827 0.925 -14.569 -23.406 1.00 0.00 O +HETATM 8904 O HOH B 827 42.893 -14.699 27.625 1.00 0.00 O +HETATM 8905 H1 HOH B 827 1.800 -14.904 -23.602 1.00 0.00 H +HETATM 8906 H1 HOH B 827 42.278 -14.121 27.173 1.00 0.00 H +HETATM 8907 H2 HOH B 827 0.550 -14.362 -24.262 1.00 0.00 H +HETATM 8908 H2 HOH B 827 43.269 -15.240 26.931 1.00 0.00 H +HETATM 8909 O HOH B 828 -13.864 -13.051 -22.231 1.00 0.00 O +HETATM 8910 O HOH B 828 40.118 -15.871 25.466 1.00 0.00 O +HETATM 8911 H1 HOH B 828 -13.024 -13.393 -22.539 1.00 0.00 H +HETATM 8912 H1 HOH B 828 39.447 -16.509 25.706 1.00 0.00 H +HETATM 8913 H2 HOH B 828 -13.743 -12.931 -21.289 1.00 0.00 H +HETATM 8914 H2 HOH B 828 40.380 -16.119 24.580 1.00 0.00 H +HETATM 8915 O HOH B 829 -18.941 -11.261 -29.799 1.00 0.00 O +HETATM 8916 O HOH B 829 48.244 -17.444 19.501 1.00 0.00 O +HETATM 8917 H1 HOH B 829 -19.827 -11.342 -29.447 1.00 0.00 H +HETATM 8918 H1 HOH B 829 47.876 -17.074 18.699 1.00 0.00 H +HETATM 8919 H2 HOH B 829 -18.965 -10.463 -30.328 1.00 0.00 H +HETATM 8920 H2 HOH B 829 48.903 -16.807 19.779 1.00 0.00 H +HETATM 8921 O HOH B 830 5.161 -19.486 -39.769 1.00 0.00 O +HETATM 8922 O HOH B 830 49.233 -10.493 20.023 1.00 0.00 O +HETATM 8923 H1 HOH B 830 5.824 -19.423 -40.456 1.00 0.00 H +HETATM 8924 H1 HOH B 830 49.710 -11.240 20.383 1.00 0.00 H +HETATM 8925 H2 HOH B 830 4.771 -20.352 -39.891 1.00 0.00 H +HETATM 8926 H2 HOH B 830 49.849 -9.762 20.086 1.00 0.00 H +HETATM 8927 O HOH B 831 -5.251 -8.865 -29.309 1.00 0.00 O +HETATM 8928 O HOH B 831 46.309 -8.901 17.330 1.00 0.00 O +HETATM 8929 H1 HOH B 831 -5.641 -8.787 -30.180 1.00 0.00 H +HETATM 8930 H1 HOH B 831 46.591 -8.221 16.718 1.00 0.00 H +HETATM 8931 H2 HOH B 831 -5.609 -8.126 -28.818 1.00 0.00 H +HETATM 8932 H2 HOH B 831 46.222 -8.447 18.169 1.00 0.00 H +HETATM 8933 O HOH B 832 -0.921 -3.572 -25.225 1.00 0.00 O +HETATM 8934 O HOH B 832 41.826 8.600 24.247 1.00 0.00 O +HETATM 8935 H1 HOH B 832 -1.362 -2.940 -25.793 1.00 0.00 H +HETATM 8936 H1 HOH B 832 41.251 9.136 24.792 1.00 0.00 H +HETATM 8937 H2 HOH B 832 -1.529 -3.706 -24.498 1.00 0.00 H +HETATM 8938 H2 HOH B 832 42.567 9.171 24.044 1.00 0.00 H +HETATM 8939 O HOH B 833 -23.129 5.196 -32.056 1.00 0.00 O +HETATM 8940 O HOH B 833 51.267 -13.574 25.842 1.00 0.00 O +HETATM 8941 H1 HOH B 833 -22.488 4.613 -32.463 1.00 0.00 H +HETATM 8942 H1 HOH B 833 51.248 -13.574 26.799 1.00 0.00 H +HETATM 8943 H2 HOH B 833 -23.931 4.676 -32.008 1.00 0.00 H +HETATM 8944 H2 HOH B 833 52.169 -13.340 25.621 1.00 0.00 H +HETATM 8945 O HOH B 834 -23.813 -16.749 -41.039 1.00 0.00 O +HETATM 8946 O HOH B 834 51.791 0.142 26.696 1.00 0.00 O +HETATM 8947 H1 HOH B 834 -23.468 -16.244 -41.775 1.00 0.00 H +HETATM 8948 H1 HOH B 834 51.525 -0.082 25.805 1.00 0.00 H +HETATM 8949 H2 HOH B 834 -24.752 -16.816 -41.213 1.00 0.00 H +HETATM 8950 H2 HOH B 834 51.423 -0.555 27.239 1.00 0.00 H +HETATM 8951 O HOH B 835 1.081 2.815 -36.798 1.00 0.00 O +HETATM 8952 O HOH B 835 42.985 -5.238 30.961 1.00 0.00 O +HETATM 8953 H1 HOH B 835 1.792 2.406 -36.304 1.00 0.00 H +HETATM 8954 H1 HOH B 835 42.369 -5.525 31.635 1.00 0.00 H +HETATM 8955 H2 HOH B 835 1.454 2.979 -37.664 1.00 0.00 H +HETATM 8956 H2 HOH B 835 43.340 -6.051 30.600 1.00 0.00 H +HETATM 8957 O HOH B 836 -4.543 -8.024 -38.305 1.00 0.00 O +HETATM 8958 O HOH B 836 37.204 -18.349 29.234 1.00 0.00 O +HETATM 8959 H1 HOH B 836 -4.084 -7.864 -37.481 1.00 0.00 H +HETATM 8960 H1 HOH B 836 37.298 -18.788 28.389 1.00 0.00 H +HETATM 8961 H2 HOH B 836 -4.817 -7.156 -38.600 1.00 0.00 H +HETATM 8962 H2 HOH B 836 37.409 -17.432 29.053 1.00 0.00 H +HETATM 8963 O HOH B 837 -6.355 -13.179 -15.926 1.00 0.00 O +HETATM 8964 O HOH B 837 48.259 -7.040 31.189 1.00 0.00 O +HETATM 8965 H1 HOH B 837 -7.046 -13.625 -15.437 1.00 0.00 H +HETATM 8966 H1 HOH B 837 47.891 -6.848 30.326 1.00 0.00 H +HETATM 8967 H2 HOH B 837 -6.272 -13.681 -16.737 1.00 0.00 H +HETATM 8968 H2 HOH B 837 48.610 -7.927 31.108 1.00 0.00 H +HETATM 8969 O HOH B 838 1.189 -9.054 -27.670 1.00 0.00 O +HETATM 8970 O HOH B 838 45.771 -11.642 19.801 1.00 0.00 O +HETATM 8971 H1 HOH B 838 0.747 -9.589 -27.011 1.00 0.00 H +HETATM 8972 H1 HOH B 838 46.428 -11.581 19.108 1.00 0.00 H +HETATM 8973 H2 HOH B 838 0.487 -8.544 -28.075 1.00 0.00 H +HETATM 8974 H2 HOH B 838 46.222 -11.333 20.587 1.00 0.00 H +HETATM 8975 O HOH B 839 -22.676 -5.623 -37.491 1.00 0.00 O +HETATM 8976 O HOH B 839 38.543 -3.731 31.218 1.00 0.00 O +HETATM 8977 H1 HOH B 839 -23.298 -5.673 -38.218 1.00 0.00 H +HETATM 8978 H1 HOH B 839 39.156 -3.081 31.560 1.00 0.00 H +HETATM 8979 H2 HOH B 839 -22.610 -6.522 -37.170 1.00 0.00 H +HETATM 8980 H2 HOH B 839 37.873 -3.811 31.897 1.00 0.00 H +HETATM 8981 O HOH B 840 2.371 -16.572 -25.283 1.00 0.00 O +HETATM 8982 O HOH B 840 45.601 -18.565 26.021 1.00 0.00 O +HETATM 8983 H1 HOH B 840 2.094 -16.103 -26.070 1.00 0.00 H +HETATM 8984 H1 HOH B 840 46.514 -18.402 25.784 1.00 0.00 H +HETATM 8985 H2 HOH B 840 1.675 -17.209 -25.125 1.00 0.00 H +HETATM 8986 H2 HOH B 840 45.644 -18.931 26.904 1.00 0.00 H +HETATM 8987 O HOH B 841 -2.746 -0.699 -41.942 1.00 0.00 O +HETATM 8988 O HOH B 841 48.144 -10.794 23.899 1.00 0.00 O +HETATM 8989 H1 HOH B 841 -1.968 -1.103 -41.559 1.00 0.00 H +HETATM 8990 H1 HOH B 841 48.552 -11.230 23.150 1.00 0.00 H +HETATM 8991 H2 HOH B 841 -2.986 -0.007 -41.326 1.00 0.00 H +HETATM 8992 H2 HOH B 841 48.246 -11.413 24.622 1.00 0.00 H +HETATM 8993 O HOH B 842 -4.476 -12.403 -13.911 1.00 0.00 O +HETATM 8994 O HOH B 842 52.962 -18.871 34.227 1.00 0.00 O +HETATM 8995 H1 HOH B 842 -4.916 -12.668 -14.719 1.00 0.00 H +HETATM 8996 H1 HOH B 842 52.774 -18.021 34.625 1.00 0.00 H +HETATM 8997 H2 HOH B 842 -5.098 -12.617 -13.217 1.00 0.00 H +HETATM 8998 H2 HOH B 842 52.220 -19.422 34.475 1.00 0.00 H +HETATM 8999 O HOH B 843 4.846 3.580 -37.307 1.00 0.00 O +HETATM 9000 O HOH B 843 39.985 4.463 29.988 1.00 0.00 O +HETATM 9001 H1 HOH B 843 4.994 4.133 -38.074 1.00 0.00 H +HETATM 9002 H1 HOH B 843 40.810 4.895 29.765 1.00 0.00 H +HETATM 9003 H2 HOH B 843 5.059 2.695 -37.604 1.00 0.00 H +HETATM 9004 H2 HOH B 843 39.502 5.114 30.496 1.00 0.00 H +HETATM 9005 O HOH B 844 -3.105 -19.430 -34.562 1.00 0.00 O +HETATM 9006 O HOH B 844 41.714 -5.328 28.298 1.00 0.00 O +HETATM 9007 H1 HOH B 844 -2.972 -19.086 -33.679 1.00 0.00 H +HETATM 9008 H1 HOH B 844 41.095 -4.809 27.785 1.00 0.00 H +HETATM 9009 H2 HOH B 844 -3.780 -20.101 -34.458 1.00 0.00 H +HETATM 9010 H2 HOH B 844 41.624 -4.994 29.191 1.00 0.00 H +HETATM 9011 O HOH B 845 -0.188 -15.756 -13.870 1.00 0.00 O +HETATM 9012 O HOH B 845 49.069 -4.013 25.359 1.00 0.00 O +HETATM 9013 H1 HOH B 845 -0.452 -15.164 -14.574 1.00 0.00 H +HETATM 9014 H1 HOH B 845 49.007 -4.245 24.433 1.00 0.00 H +HETATM 9015 H2 HOH B 845 -0.937 -15.768 -13.273 1.00 0.00 H +HETATM 9016 H2 HOH B 845 48.408 -3.332 25.481 1.00 0.00 H +HETATM 9017 O HOH B 846 2.649 -19.571 -19.789 1.00 0.00 O +HETATM 9018 O HOH B 846 44.130 -16.048 25.467 1.00 0.00 O +HETATM 9019 H1 HOH B 846 1.740 -19.813 -19.968 1.00 0.00 H +HETATM 9020 H1 HOH B 846 44.491 -15.732 24.639 1.00 0.00 H +HETATM 9021 H2 HOH B 846 3.087 -20.402 -19.605 1.00 0.00 H +HETATM 9022 H2 HOH B 846 44.609 -16.858 25.644 1.00 0.00 H +HETATM 9023 O HOH B 847 2.683 0.165 -29.612 1.00 0.00 O +HETATM 9024 O HOH B 847 41.526 5.987 32.639 1.00 0.00 O +HETATM 9025 H1 HOH B 847 1.834 -0.120 -29.949 1.00 0.00 H +HETATM 9026 H1 HOH B 847 40.605 6.215 32.514 1.00 0.00 H +HETATM 9027 H2 HOH B 847 3.061 -0.621 -29.218 1.00 0.00 H +HETATM 9028 H2 HOH B 847 41.884 5.941 31.753 1.00 0.00 H +HETATM 9029 O HOH B 848 -1.009 -15.141 -31.330 1.00 0.00 O +HETATM 9030 O HOH B 848 39.800 -12.146 23.413 1.00 0.00 O +HETATM 9031 H1 HOH B 848 -0.607 -14.305 -31.568 1.00 0.00 H +HETATM 9032 H1 HOH B 848 39.228 -11.855 24.123 1.00 0.00 H +HETATM 9033 H2 HOH B 848 -0.268 -15.721 -31.152 1.00 0.00 H +HETATM 9034 H2 HOH B 848 39.951 -11.360 22.888 1.00 0.00 H +HETATM 9035 O HOH B 849 0.604 -19.157 -23.032 1.00 0.00 O +HETATM 9036 O HOH B 849 39.175 9.009 31.243 1.00 0.00 O +HETATM 9037 H1 HOH B 849 0.301 -18.789 -23.862 1.00 0.00 H +HETATM 9038 H1 HOH B 849 39.081 8.545 30.411 1.00 0.00 H +HETATM 9039 H2 HOH B 849 0.104 -18.688 -22.364 1.00 0.00 H +HETATM 9040 H2 HOH B 849 39.706 9.777 31.031 1.00 0.00 H +HETATM 9041 O HOH B 850 -1.840 3.727 -26.876 1.00 0.00 O +HETATM 9042 O HOH B 850 43.274 -4.597 17.416 1.00 0.00 O +HETATM 9043 H1 HOH B 850 -1.052 3.640 -26.340 1.00 0.00 H +HETATM 9044 H1 HOH B 850 43.766 -5.280 17.871 1.00 0.00 H +HETATM 9045 H2 HOH B 850 -1.513 3.881 -27.762 1.00 0.00 H +HETATM 9046 H2 HOH B 850 43.778 -3.797 17.566 1.00 0.00 H +HETATM 9047 O HOH B 851 1.950 -12.693 -19.203 1.00 0.00 O +HETATM 9048 O HOH B 851 45.400 -17.302 22.496 1.00 0.00 O +HETATM 9049 H1 HOH B 851 1.930 -13.433 -18.597 1.00 0.00 H +HETATM 9050 H1 HOH B 851 46.249 -17.451 22.914 1.00 0.00 H +HETATM 9051 H2 HOH B 851 2.733 -12.201 -18.955 1.00 0.00 H +HETATM 9052 H2 HOH B 851 45.428 -17.831 21.699 1.00 0.00 H +HETATM 9053 O HOH B 852 -24.198 -8.353 -31.539 1.00 0.00 O +HETATM 9054 O HOH B 852 44.654 -3.787 32.465 1.00 0.00 O +HETATM 9055 H1 HOH B 852 -23.931 -8.581 -30.649 1.00 0.00 H +HETATM 9056 H1 HOH B 852 44.357 -4.176 33.287 1.00 0.00 H +HETATM 9057 H2 HOH B 852 -23.472 -7.833 -31.882 1.00 0.00 H +HETATM 9058 H2 HOH B 852 44.031 -4.105 31.811 1.00 0.00 H +HETATM 9059 O HOH B 853 1.365 -1.040 -34.965 1.00 0.00 O +HETATM 9060 O HOH B 853 41.370 -8.636 29.141 1.00 0.00 O +HETATM 9061 H1 HOH B 853 0.478 -1.058 -34.606 1.00 0.00 H +HETATM 9062 H1 HOH B 853 41.138 -8.417 30.044 1.00 0.00 H +HETATM 9063 H2 HOH B 853 1.815 -1.762 -34.528 1.00 0.00 H +HETATM 9064 H2 HOH B 853 42.213 -8.206 29.000 1.00 0.00 H +HETATM 9065 O HOH B 854 -7.718 -10.617 -36.045 1.00 0.00 O +HETATM 9066 O HOH B 854 50.975 -12.324 30.425 1.00 0.00 O +HETATM 9067 H1 HOH B 854 -8.086 -11.084 -36.796 1.00 0.00 H +HETATM 9068 H1 HOH B 854 51.134 -13.044 29.815 1.00 0.00 H +HETATM 9069 H2 HOH B 854 -6.814 -10.925 -35.990 1.00 0.00 H +HETATM 9070 H2 HOH B 854 51.848 -12.058 30.714 1.00 0.00 H +HETATM 9071 O HOH B 855 -6.029 5.561 -37.102 1.00 0.00 O +HETATM 9072 O HOH B 855 49.570 7.561 28.060 1.00 0.00 O +HETATM 9073 H1 HOH B 855 -5.506 4.814 -37.394 1.00 0.00 H +HETATM 9074 H1 HOH B 855 49.240 7.451 28.952 1.00 0.00 H +HETATM 9075 H2 HOH B 855 -6.775 5.580 -37.701 1.00 0.00 H +HETATM 9076 H2 HOH B 855 48.841 7.957 27.582 1.00 0.00 H +HETATM 9077 O HOH B 856 -19.579 5.627 -37.897 1.00 0.00 O +HETATM 9078 O HOH B 856 38.104 -6.753 28.372 1.00 0.00 O +HETATM 9079 H1 HOH B 856 -20.019 6.451 -37.685 1.00 0.00 H +HETATM 9080 H1 HOH B 856 38.595 -6.868 29.186 1.00 0.00 H +HETATM 9081 H2 HOH B 856 -20.292 5.009 -38.057 1.00 0.00 H +HETATM 9082 H2 HOH B 856 38.021 -5.804 28.275 1.00 0.00 H +HETATM 9083 O HOH B 857 -1.130 2.980 -32.653 1.00 0.00 O +HETATM 9084 O HOH B 857 39.709 -9.214 27.046 1.00 0.00 O +HETATM 9085 H1 HOH B 857 -1.401 3.539 -33.382 1.00 0.00 H +HETATM 9086 H1 HOH B 857 38.986 -8.603 27.183 1.00 0.00 H +HETATM 9087 H2 HOH B 857 -1.821 2.321 -32.588 1.00 0.00 H +HETATM 9088 H2 HOH B 857 40.315 -9.034 27.766 1.00 0.00 H +HETATM 9089 O HOH B 858 1.366 6.328 -27.145 1.00 0.00 O +HETATM 9090 O HOH B 858 38.098 -17.917 26.341 1.00 0.00 O +HETATM 9091 H1 HOH B 858 1.168 5.433 -27.419 1.00 0.00 H +HETATM 9092 H1 HOH B 858 37.549 -17.179 26.074 1.00 0.00 H +HETATM 9093 H2 HOH B 858 0.514 6.707 -26.929 1.00 0.00 H +HETATM 9094 H2 HOH B 858 37.510 -18.672 26.322 1.00 0.00 H +HETATM 9095 O HOH B 859 -24.341 -13.851 -35.856 1.00 0.00 O +HETATM 9096 O HOH B 859 38.648 -4.096 28.451 1.00 0.00 O +HETATM 9097 H1 HOH B 859 -24.919 -14.292 -36.480 1.00 0.00 H +HETATM 9098 H1 HOH B 859 38.603 -4.026 29.405 1.00 0.00 H +HETATM 9099 H2 HOH B 859 -23.663 -13.449 -36.400 1.00 0.00 H +HETATM 9100 H2 HOH B 859 38.737 -3.192 28.148 1.00 0.00 H +HETATM 9101 O HOH B 860 -18.961 -18.547 -29.044 1.00 0.00 O +HETATM 9102 O HOH B 860 45.123 -4.255 20.729 1.00 0.00 O +HETATM 9103 H1 HOH B 860 -18.019 -18.640 -29.191 1.00 0.00 H +HETATM 9104 H1 HOH B 860 45.394 -4.387 21.638 1.00 0.00 H +HETATM 9105 H2 HOH B 860 -19.252 -17.941 -29.725 1.00 0.00 H +HETATM 9106 H2 HOH B 860 45.534 -3.429 20.474 1.00 0.00 H +HETATM 9107 O HOH B 861 -3.393 -8.835 -15.041 1.00 0.00 O +HETATM 9108 O HOH B 861 43.673 -1.902 34.125 1.00 0.00 O +HETATM 9109 H1 HOH B 861 -2.887 -9.447 -14.507 1.00 0.00 H +HETATM 9110 H1 HOH B 861 43.441 -2.609 34.727 1.00 0.00 H +HETATM 9111 H2 HOH B 861 -2.900 -8.766 -15.859 1.00 0.00 H +HETATM 9112 H2 HOH B 861 43.870 -2.345 33.300 1.00 0.00 H +HETATM 9113 O HOH B 862 -12.331 -16.397 -42.836 1.00 0.00 O +HETATM 9114 O HOH B 862 43.648 -19.135 30.918 1.00 0.00 O +HETATM 9115 H1 HOH B 862 -12.923 -15.674 -43.043 1.00 0.00 H +HETATM 9116 H1 HOH B 862 43.815 -18.382 30.351 1.00 0.00 H +HETATM 9117 H2 HOH B 862 -11.656 -16.356 -43.514 1.00 0.00 H +HETATM 9118 H2 HOH B 862 44.213 -18.992 31.679 1.00 0.00 H +HETATM 9119 O HOH B 863 0.088 -18.099 -25.579 1.00 0.00 O +HETATM 9120 O HOH B 863 47.958 3.253 20.887 1.00 0.00 O +HETATM 9121 H1 HOH B 863 0.326 -18.002 -26.501 1.00 0.00 H +HETATM 9122 H1 HOH B 863 47.199 2.737 20.616 1.00 0.00 H +HETATM 9123 H2 HOH B 863 -0.452 -18.889 -25.552 1.00 0.00 H +HETATM 9124 H2 HOH B 863 48.703 2.820 20.471 1.00 0.00 H +HETATM 9125 O HOH B 864 -15.822 -15.787 -23.717 1.00 0.00 O +HETATM 9126 O HOH B 864 39.484 8.081 22.965 1.00 0.00 O +HETATM 9127 H1 HOH B 864 -15.215 -16.090 -23.041 1.00 0.00 H +HETATM 9128 H1 HOH B 864 39.161 8.936 22.680 1.00 0.00 H +HETATM 9129 H2 HOH B 864 -16.557 -16.399 -23.670 1.00 0.00 H +HETATM 9130 H2 HOH B 864 40.368 8.253 23.287 1.00 0.00 H +HETATM 9131 O HOH B 865 3.302 -12.956 -14.652 1.00 0.00 O +HETATM 9132 O HOH B 865 41.431 -4.108 21.167 1.00 0.00 O +HETATM 9133 H1 HOH B 865 3.821 -12.182 -14.872 1.00 0.00 H +HETATM 9134 H1 HOH B 865 42.223 -4.544 20.853 1.00 0.00 H +HETATM 9135 H2 HOH B 865 3.142 -13.386 -15.492 1.00 0.00 H +HETATM 9136 H2 HOH B 865 41.246 -4.525 22.009 1.00 0.00 H +HETATM 9137 O HOH B 866 -3.138 -18.456 -32.095 1.00 0.00 O +HETATM 9138 O HOH B 866 51.263 -8.535 20.578 1.00 0.00 O +HETATM 9139 H1 HOH B 866 -3.315 -18.438 -31.155 1.00 0.00 H +HETATM 9140 H1 HOH B 866 52.083 -9.012 20.701 1.00 0.00 H +HETATM 9141 H2 HOH B 866 -3.274 -17.553 -32.382 1.00 0.00 H +HETATM 9142 H2 HOH B 866 51.092 -8.127 21.428 1.00 0.00 H +HETATM 9143 O HOH B 867 -2.255 -13.962 -26.684 1.00 0.00 O +HETATM 9144 O HOH B 867 49.249 -5.128 28.111 1.00 0.00 O +HETATM 9145 H1 HOH B 867 -2.796 -13.368 -26.164 1.00 0.00 H +HETATM 9146 H1 HOH B 867 48.464 -4.816 28.561 1.00 0.00 H +HETATM 9147 H2 HOH B 867 -2.691 -14.002 -27.535 1.00 0.00 H +HETATM 9148 H2 HOH B 867 49.129 -4.855 27.202 1.00 0.00 H +HETATM 9149 O HOH B 868 -7.326 -10.409 -13.050 1.00 0.00 O +HETATM 9150 O HOH B 868 42.363 -9.777 33.767 1.00 0.00 O +HETATM 9151 H1 HOH B 868 -7.439 -9.472 -12.895 1.00 0.00 H +HETATM 9152 H1 HOH B 868 43.299 -9.974 33.729 1.00 0.00 H +HETATM 9153 H2 HOH B 868 -7.012 -10.467 -13.953 1.00 0.00 H +HETATM 9154 H2 HOH B 868 41.959 -10.588 34.076 1.00 0.00 H +HETATM 9155 O HOH B 869 3.623 -18.642 -33.849 1.00 0.00 O +HETATM 9156 O HOH B 869 44.516 0.230 18.454 1.00 0.00 O +HETATM 9157 H1 HOH B 869 3.297 -19.412 -33.384 1.00 0.00 H +HETATM 9158 H1 HOH B 869 43.911 -0.408 18.832 1.00 0.00 H +HETATM 9159 H2 HOH B 869 3.214 -18.692 -34.713 1.00 0.00 H +HETATM 9160 H2 HOH B 869 44.400 1.016 18.988 1.00 0.00 H +HETATM 9161 O HOH B 870 -20.187 -0.925 -27.583 1.00 0.00 O +HETATM 9162 O HOH B 870 49.072 -19.622 21.980 1.00 0.00 O +HETATM 9163 H1 HOH B 870 -21.097 -0.727 -27.804 1.00 0.00 H +HETATM 9164 H1 HOH B 870 49.889 -19.643 22.477 1.00 0.00 H +HETATM 9165 H2 HOH B 870 -20.135 -0.793 -26.637 1.00 0.00 H +HETATM 9166 H2 HOH B 870 49.346 -19.676 21.064 1.00 0.00 H +HETATM 9167 O HOH B 871 -2.800 -4.098 -23.684 1.00 0.00 O +HETATM 9168 O HOH B 871 43.759 -2.864 26.539 1.00 0.00 O +HETATM 9169 H1 HOH B 871 -3.113 -3.631 -22.910 1.00 0.00 H +HETATM 9170 H1 HOH B 871 43.740 -1.946 26.266 1.00 0.00 H +HETATM 9171 H2 HOH B 871 -2.344 -4.864 -23.335 1.00 0.00 H +HETATM 9172 H2 HOH B 871 43.625 -2.835 27.486 1.00 0.00 H +HETATM 9173 O HOH B 872 0.217 -7.382 -25.086 1.00 0.00 O +HETATM 9174 O HOH B 872 47.489 -11.315 17.673 1.00 0.00 O +HETATM 9175 H1 HOH B 872 0.959 -7.894 -25.409 1.00 0.00 H +HETATM 9176 H1 HOH B 872 47.101 -10.484 17.401 1.00 0.00 H +HETATM 9177 H2 HOH B 872 0.617 -6.667 -24.590 1.00 0.00 H +HETATM 9178 H2 HOH B 872 48.433 -11.160 17.647 1.00 0.00 H +HETATM 9179 O HOH B 873 -21.676 -16.096 -21.274 1.00 0.00 O +HETATM 9180 O HOH B 873 44.410 -5.359 27.367 1.00 0.00 O +HETATM 9181 H1 HOH B 873 -22.066 -16.599 -21.989 1.00 0.00 H +HETATM 9182 H1 HOH B 873 43.527 -5.514 27.704 1.00 0.00 H +HETATM 9183 H2 HOH B 873 -21.372 -15.288 -21.689 1.00 0.00 H +HETATM 9184 H2 HOH B 873 44.358 -4.500 26.947 1.00 0.00 H +HETATM 9185 O HOH B 874 5.495 2.299 -19.426 1.00 0.00 O +HETATM 9186 O HOH B 874 50.360 -15.156 23.591 1.00 0.00 O +HETATM 9187 H1 HOH B 874 6.148 1.825 -19.940 1.00 0.00 H +HETATM 9188 H1 HOH B 874 50.916 -15.932 23.522 1.00 0.00 H +HETATM 9189 H2 HOH B 874 4.751 2.403 -20.020 1.00 0.00 H +HETATM 9190 H2 HOH B 874 50.896 -14.517 24.061 1.00 0.00 H +HETATM 9191 O HOH B 875 -1.400 9.585 -36.465 1.00 0.00 O +HETATM 9192 O HOH B 875 49.304 -8.146 25.166 1.00 0.00 O +HETATM 9193 H1 HOH B 875 -2.054 9.922 -35.853 1.00 0.00 H +HETATM 9194 H1 HOH B 875 48.586 -7.739 25.652 1.00 0.00 H +HETATM 9195 H2 HOH B 875 -0.728 9.193 -35.906 1.00 0.00 H +HETATM 9196 H2 HOH B 875 49.019 -9.049 25.029 1.00 0.00 H +HETATM 9197 O HOH B 876 5.660 -10.830 -35.798 1.00 0.00 O +HETATM 9198 O HOH B 876 40.060 -20.216 26.007 1.00 0.00 O +HETATM 9199 H1 HOH B 876 4.724 -10.932 -35.626 1.00 0.00 H +HETATM 9200 H1 HOH B 876 40.582 -19.857 26.724 1.00 0.00 H +HETATM 9201 H2 HOH B 876 5.800 -11.275 -36.633 1.00 0.00 H +HETATM 9202 H2 HOH B 876 39.336 -19.598 25.904 1.00 0.00 H +HETATM 9203 O HOH B 877 -12.232 -12.730 -30.923 1.00 0.00 O +HETATM 9204 O HOH B 877 38.826 -4.899 24.850 1.00 0.00 O +HETATM 9205 H1 HOH B 877 -11.292 -12.755 -31.102 1.00 0.00 H +HETATM 9206 H1 HOH B 877 38.228 -4.772 24.114 1.00 0.00 H +HETATM 9207 H2 HOH B 877 -12.405 -13.536 -30.437 1.00 0.00 H +HETATM 9208 H2 HOH B 877 38.354 -5.479 25.446 1.00 0.00 H +HETATM 9209 O HOH B 878 -2.115 -7.824 -31.662 1.00 0.00 O +HETATM 9210 O HOH B 878 49.120 -9.938 32.276 1.00 0.00 O +HETATM 9211 H1 HOH B 878 -2.620 -7.032 -31.846 1.00 0.00 H +HETATM 9212 H1 HOH B 878 49.746 -9.224 32.396 1.00 0.00 H +HETATM 9213 H2 HOH B 878 -2.164 -8.333 -32.471 1.00 0.00 H +HETATM 9214 H2 HOH B 878 49.639 -10.651 31.901 1.00 0.00 H +HETATM 9215 O HOH B 879 3.622 -11.251 -24.432 1.00 0.00 O +HETATM 9216 O HOH B 879 37.822 -17.753 31.875 1.00 0.00 O +HETATM 9217 H1 HOH B 879 4.513 -11.399 -24.113 1.00 0.00 H +HETATM 9218 H1 HOH B 879 37.614 -18.171 31.039 1.00 0.00 H +HETATM 9219 H2 HOH B 879 3.070 -11.778 -23.854 1.00 0.00 H +HETATM 9220 H2 HOH B 879 38.387 -17.016 31.640 1.00 0.00 H +HETATM 9221 O HOH B 880 1.563 0.913 -14.209 1.00 0.00 O +HETATM 9222 O HOH B 880 48.581 -1.995 21.566 1.00 0.00 O +HETATM 9223 H1 HOH B 880 1.058 0.832 -15.017 1.00 0.00 H +HETATM 9224 H1 HOH B 880 48.454 -1.708 22.470 1.00 0.00 H +HETATM 9225 H2 HOH B 880 2.065 1.721 -14.319 1.00 0.00 H +HETATM 9226 H2 HOH B 880 49.514 -1.859 21.400 1.00 0.00 H +HETATM 9227 O HOH B 881 -21.735 -11.259 -34.511 1.00 0.00 O +HETATM 9228 O HOH B 881 46.836 -6.955 26.486 1.00 0.00 O +HETATM 9229 H1 HOH B 881 -21.312 -11.057 -33.676 1.00 0.00 H +HETATM 9230 H1 HOH B 881 47.121 -7.000 27.398 1.00 0.00 H +HETATM 9231 H2 HOH B 881 -22.601 -10.858 -34.444 1.00 0.00 H +HETATM 9232 H2 HOH B 881 46.097 -6.347 26.495 1.00 0.00 H +HETATM 9233 O HOH B 882 -22.405 -11.934 -24.718 1.00 0.00 O +HETATM 9234 O HOH B 882 40.917 -3.589 18.099 1.00 0.00 O +HETATM 9235 H1 HOH B 882 -21.554 -11.530 -24.550 1.00 0.00 H +HETATM 9236 H1 HOH B 882 41.826 -3.785 18.328 1.00 0.00 H +HETATM 9237 H2 HOH B 882 -22.963 -11.624 -24.005 1.00 0.00 H +HETATM 9238 H2 HOH B 882 40.723 -4.175 17.368 1.00 0.00 H +HETATM 9239 O HOH B 883 3.132 -14.228 -30.469 1.00 0.00 O +HETATM 9240 O HOH B 883 41.589 -18.890 27.694 1.00 0.00 O +HETATM 9241 H1 HOH B 883 3.263 -15.053 -30.937 1.00 0.00 H +HETATM 9242 H1 HOH B 883 42.337 -18.295 27.738 1.00 0.00 H +HETATM 9243 H2 HOH B 883 3.061 -13.569 -31.160 1.00 0.00 H +HETATM 9244 H2 HOH B 883 40.830 -18.336 27.878 1.00 0.00 H +HETATM 9245 O HOH B 884 -18.306 -16.681 -39.810 1.00 0.00 O +HETATM 9246 O HOH B 884 49.665 -10.884 26.887 1.00 0.00 O +HETATM 9247 H1 HOH B 884 -18.659 -15.817 -39.596 1.00 0.00 H +HETATM 9248 H1 HOH B 884 48.714 -10.958 26.805 1.00 0.00 H +HETATM 9249 H2 HOH B 884 -18.996 -17.100 -40.325 1.00 0.00 H +HETATM 9250 H2 HOH B 884 50.005 -11.667 26.453 1.00 0.00 H +HETATM 9251 O HOH B 885 -4.209 -16.937 -35.971 1.00 0.00 O +HETATM 9252 O HOH B 885 41.710 -8.430 19.981 1.00 0.00 O +HETATM 9253 H1 HOH B 885 -3.583 -17.503 -35.518 1.00 0.00 H +HETATM 9254 H1 HOH B 885 40.890 -7.937 19.944 1.00 0.00 H +HETATM 9255 H2 HOH B 885 -4.943 -16.856 -35.363 1.00 0.00 H +HETATM 9256 H2 HOH B 885 42.348 -7.808 20.330 1.00 0.00 H +HETATM 9257 O HOH B 886 -7.524 9.476 -32.525 1.00 0.00 O +HETATM 9258 O HOH B 886 51.724 -9.439 26.437 1.00 0.00 O +HETATM 9259 H1 HOH B 886 -8.051 8.890 -31.982 1.00 0.00 H +HETATM 9260 H1 HOH B 886 50.935 -9.828 26.814 1.00 0.00 H +HETATM 9261 H2 HOH B 886 -8.093 9.699 -33.261 1.00 0.00 H +HETATM 9262 H2 HOH B 886 51.961 -10.024 25.718 1.00 0.00 H +HETATM 9263 O HOH B 887 -18.485 -9.905 -37.781 1.00 0.00 O +HETATM 9264 O HOH B 887 47.508 -8.245 19.995 1.00 0.00 O +HETATM 9265 H1 HOH B 887 -18.736 -9.349 -37.043 1.00 0.00 H +HETATM 9266 H1 HOH B 887 47.224 -8.223 20.908 1.00 0.00 H +HETATM 9267 H2 HOH B 887 -18.499 -9.320 -38.538 1.00 0.00 H +HETATM 9268 H2 HOH B 887 47.912 -9.106 19.889 1.00 0.00 H +HETATM 9269 O HOH B 888 -2.321 7.662 -21.767 1.00 0.00 O +HETATM 9270 O HOH B 888 46.231 -2.009 29.173 1.00 0.00 O +HETATM 9271 H1 HOH B 888 -2.080 7.127 -22.523 1.00 0.00 H +HETATM 9272 H1 HOH B 888 45.299 -2.172 29.316 1.00 0.00 H +HETATM 9273 H2 HOH B 888 -1.964 8.529 -21.963 1.00 0.00 H +HETATM 9274 H2 HOH B 888 46.312 -1.055 29.178 1.00 0.00 H +HETATM 9275 O HOH B 889 1.633 8.265 -22.568 1.00 0.00 O +HETATM 9276 O HOH B 889 52.430 0.381 32.824 1.00 0.00 O +HETATM 9277 H1 HOH B 889 1.016 7.683 -23.013 1.00 0.00 H +HETATM 9278 H1 HOH B 889 53.169 -0.213 32.693 1.00 0.00 H +HETATM 9279 H2 HOH B 889 1.307 9.146 -22.753 1.00 0.00 H +HETATM 9280 H2 HOH B 889 52.348 0.850 31.993 1.00 0.00 H +HETATM 9281 O HOH B 890 -8.420 -4.241 -42.470 1.00 0.00 O +HETATM 9282 O HOH B 890 42.010 -16.308 23.133 1.00 0.00 O +HETATM 9283 H1 HOH B 890 -9.302 -4.579 -42.317 1.00 0.00 H +HETATM 9284 H1 HOH B 890 42.452 -16.025 23.933 1.00 0.00 H +HETATM 9285 H2 HOH B 890 -7.981 -4.933 -42.965 1.00 0.00 H +HETATM 9286 H2 HOH B 890 42.405 -15.778 22.440 1.00 0.00 H +HETATM 9287 O HOH B 891 -2.207 -12.418 -34.510 1.00 0.00 O +HETATM 9288 O HOH B 891 50.527 6.383 25.722 1.00 0.00 O +HETATM 9289 H1 HOH B 891 -1.293 -12.702 -34.542 1.00 0.00 H +HETATM 9290 H1 HOH B 891 50.464 6.639 26.643 1.00 0.00 H +HETATM 9291 H2 HOH B 891 -2.244 -11.662 -35.096 1.00 0.00 H +HETATM 9292 H2 HOH B 891 50.475 5.427 25.735 1.00 0.00 H +HETATM 9293 O HOH B 892 0.015 -9.288 -35.907 1.00 0.00 O +HETATM 9294 O HOH B 892 42.060 -10.945 26.523 1.00 0.00 O +HETATM 9295 H1 HOH B 892 0.323 -8.841 -35.119 1.00 0.00 H +HETATM 9296 H1 HOH B 892 41.282 -10.390 26.466 1.00 0.00 H +HETATM 9297 H2 HOH B 892 0.727 -9.180 -36.538 1.00 0.00 H +HETATM 9298 H2 HOH B 892 41.821 -11.743 26.051 1.00 0.00 H +HETATM 9299 O HOH B 893 -3.905 7.412 -26.643 1.00 0.00 O +HETATM 9300 O HOH B 893 50.192 -8.854 29.360 1.00 0.00 O +HETATM 9301 H1 HOH B 893 -4.357 8.222 -26.405 1.00 0.00 H +HETATM 9302 H1 HOH B 893 50.941 -8.264 29.271 1.00 0.00 H +HETATM 9303 H2 HOH B 893 -4.459 6.715 -26.293 1.00 0.00 H +HETATM 9304 H2 HOH B 893 50.470 -9.661 28.926 1.00 0.00 H +HETATM 9305 O HOH B 894 -7.192 4.300 -31.551 1.00 0.00 O +HETATM 9306 O HOH B 894 41.523 -0.837 27.352 1.00 0.00 O +HETATM 9307 H1 HOH B 894 -7.238 3.906 -32.422 1.00 0.00 H +HETATM 9308 H1 HOH B 894 40.860 -0.592 27.997 1.00 0.00 H +HETATM 9309 H2 HOH B 894 -6.495 4.953 -31.619 1.00 0.00 H +HETATM 9310 H2 HOH B 894 41.051 -1.373 26.715 1.00 0.00 H +HETATM 9311 O HOH B 895 2.739 -12.263 -32.386 1.00 0.00 O +HETATM 9312 O HOH B 895 46.161 -15.349 27.940 1.00 0.00 O +HETATM 9313 H1 HOH B 895 2.298 -11.526 -31.963 1.00 0.00 H +HETATM 9314 H1 HOH B 895 46.075 -14.678 27.262 1.00 0.00 H +HETATM 9315 H2 HOH B 895 2.914 -11.958 -33.277 1.00 0.00 H +HETATM 9316 H2 HOH B 895 47.008 -15.171 28.348 1.00 0.00 H +HETATM 9317 O HOH B 896 0.059 -11.953 -42.979 1.00 0.00 O +HETATM 9318 O HOH B 896 44.001 3.278 30.041 1.00 0.00 O +HETATM 9319 H1 HOH B 896 0.628 -11.353 -43.461 1.00 0.00 H +HETATM 9320 H1 HOH B 896 44.792 3.748 29.777 1.00 0.00 H +HETATM 9321 H2 HOH B 896 0.578 -12.217 -42.219 1.00 0.00 H +HETATM 9322 H2 HOH B 896 43.282 3.812 29.704 1.00 0.00 H +HETATM 9323 O HOH B 897 3.293 -2.352 -22.711 1.00 0.00 O +HETATM 9324 O HOH B 897 43.630 -6.385 21.142 1.00 0.00 O +HETATM 9325 H1 HOH B 897 2.638 -2.265 -22.018 1.00 0.00 H +HETATM 9326 H1 HOH B 897 44.312 -5.771 20.871 1.00 0.00 H +HETATM 9327 H2 HOH B 897 3.421 -1.460 -23.034 1.00 0.00 H +HETATM 9328 H2 HOH B 897 43.554 -6.258 22.088 1.00 0.00 H +HETATM 9329 O HOH B 898 -3.926 -14.461 -37.194 1.00 0.00 O +HETATM 9330 O HOH B 898 44.220 -0.178 28.512 1.00 0.00 O +HETATM 9331 H1 HOH B 898 -3.682 -15.247 -36.706 1.00 0.00 H +HETATM 9332 H1 HOH B 898 43.320 -0.503 28.477 1.00 0.00 H +HETATM 9333 H2 HOH B 898 -3.091 -14.086 -37.477 1.00 0.00 H +HETATM 9334 H2 HOH B 898 44.129 0.769 28.620 1.00 0.00 H +HETATM 9335 O HOH B 899 -20.273 -2.952 -22.241 1.00 0.00 O +HETATM 9336 O HOH B 899 44.134 9.364 21.575 1.00 0.00 O +HETATM 9337 H1 HOH B 899 -20.814 -2.556 -22.924 1.00 0.00 H +HETATM 9338 H1 HOH B 899 44.888 9.630 21.048 1.00 0.00 H +HETATM 9339 H2 HOH B 899 -19.587 -2.305 -22.073 1.00 0.00 H +HETATM 9340 H2 HOH B 899 44.290 9.760 22.432 1.00 0.00 H +HETATM 9341 O HOH B 900 -1.331 5.513 -35.397 1.00 0.00 O +HETATM 9342 O HOH B 900 39.666 7.070 26.808 1.00 0.00 O +HETATM 9343 H1 HOH B 900 -2.155 5.929 -35.650 1.00 0.00 H +HETATM 9344 H1 HOH B 900 40.601 6.862 26.810 1.00 0.00 H +HETATM 9345 H2 HOH B 900 -1.313 4.694 -35.892 1.00 0.00 H +HETATM 9346 H2 HOH B 900 39.628 8.001 26.590 1.00 0.00 H +HETATM 9347 O HOH B 901 -9.301 -17.076 -31.172 1.00 0.00 O +HETATM 9348 O HOH B 901 45.278 -8.344 24.731 1.00 0.00 O +HETATM 9349 H1 HOH B 901 -8.441 -17.484 -31.275 1.00 0.00 H +HETATM 9350 H1 HOH B 901 46.032 -7.908 25.128 1.00 0.00 H +HETATM 9351 H2 HOH B 901 -9.795 -17.690 -30.628 1.00 0.00 H +HETATM 9352 H2 HOH B 901 44.906 -8.872 25.437 1.00 0.00 H +HETATM 9353 O HOH B 902 -23.117 -13.375 -28.982 1.00 0.00 O +HETATM 9354 O HOH B 902 43.452 -10.481 18.757 1.00 0.00 O +HETATM 9355 H1 HOH B 902 -24.005 -13.448 -28.635 1.00 0.00 H +HETATM 9356 H1 HOH B 902 44.327 -10.791 18.989 1.00 0.00 H +HETATM 9357 H2 HOH B 902 -22.824 -12.505 -28.712 1.00 0.00 H +HETATM 9358 H2 HOH B 902 42.998 -10.392 19.595 1.00 0.00 H +HETATM 9359 O HOH B 903 -23.168 -1.854 -34.986 1.00 0.00 O +HETATM 9360 O HOH B 903 41.004 -14.335 21.395 1.00 0.00 O +HETATM 9361 H1 HOH B 903 -22.585 -1.726 -34.237 1.00 0.00 H +HETATM 9362 H1 HOH B 903 41.566 -13.593 21.172 1.00 0.00 H +HETATM 9363 H2 HOH B 903 -23.958 -2.244 -34.612 1.00 0.00 H +HETATM 9364 H2 HOH B 903 40.755 -14.182 22.307 1.00 0.00 H +HETATM 9365 O HOH B 904 -13.521 -2.143 -22.581 1.00 0.00 O +HETATM 9366 O HOH B 904 52.687 -15.895 20.549 1.00 0.00 O +HETATM 9367 H1 HOH B 904 -12.855 -2.309 -23.248 1.00 0.00 H +HETATM 9368 H1 HOH B 904 52.951 -16.758 20.868 1.00 0.00 H +HETATM 9369 H2 HOH B 904 -13.679 -2.998 -22.181 1.00 0.00 H +HETATM 9370 H2 HOH B 904 51.961 -16.073 19.950 1.00 0.00 H +HETATM 9371 O HOH B 905 0.957 -6.683 -31.564 1.00 0.00 O +HETATM 9372 O HOH B 905 44.928 -15.437 33.534 1.00 0.00 O +HETATM 9373 H1 HOH B 905 0.661 -5.955 -31.018 1.00 0.00 H +HETATM 9374 H1 HOH B 905 44.106 -15.420 33.044 1.00 0.00 H +HETATM 9375 H2 HOH B 905 1.747 -7.003 -31.128 1.00 0.00 H +HETATM 9376 H2 HOH B 905 44.659 -15.476 34.452 1.00 0.00 H +HETATM 9377 O HOH B 906 2.740 7.670 -28.845 1.00 0.00 O +HETATM 9378 O HOH B 906 45.913 -10.299 29.453 1.00 0.00 O +HETATM 9379 H1 HOH B 906 2.258 7.163 -28.192 1.00 0.00 H +HETATM 9380 H1 HOH B 906 46.469 -11.071 29.345 1.00 0.00 H +HETATM 9381 H2 HOH B 906 3.638 7.695 -28.515 1.00 0.00 H +HETATM 9382 H2 HOH B 906 45.811 -10.208 30.401 1.00 0.00 H +HETATM 9383 O HOH B 907 0.416 -18.071 -37.246 1.00 0.00 O +HETATM 9384 O HOH B 907 41.302 3.434 16.937 1.00 0.00 O +HETATM 9385 H1 HOH B 907 -0.188 -18.814 -37.233 1.00 0.00 H +HETATM 9386 H1 HOH B 907 41.723 3.683 17.760 1.00 0.00 H +HETATM 9387 H2 HOH B 907 1.286 -18.470 -37.241 1.00 0.00 H +HETATM 9388 H2 HOH B 907 42.012 3.079 16.403 1.00 0.00 H +HETATM 9389 O HOH B 908 -4.954 -5.018 -27.052 1.00 0.00 O +HETATM 9390 O HOH B 908 38.656 -1.918 18.288 1.00 0.00 O +HETATM 9391 H1 HOH B 908 -4.139 -5.513 -27.139 1.00 0.00 H +HETATM 9392 H1 HOH B 908 38.785 -0.970 18.317 1.00 0.00 H +HETATM 9393 H2 HOH B 908 -4.672 -4.132 -26.824 1.00 0.00 H +HETATM 9394 H2 HOH B 908 39.501 -2.267 18.007 1.00 0.00 H +HETATM 9395 O HOH B 909 3.394 -6.587 -39.298 1.00 0.00 O +HETATM 9396 O HOH B 909 39.183 -7.404 20.130 1.00 0.00 O +HETATM 9397 H1 HOH B 909 3.367 -6.344 -38.373 1.00 0.00 H +HETATM 9398 H1 HOH B 909 38.350 -7.772 20.427 1.00 0.00 H +HETATM 9399 H2 HOH B 909 3.529 -5.759 -39.760 1.00 0.00 H +HETATM 9400 H2 HOH B 909 39.090 -6.461 20.266 1.00 0.00 H +HETATM 9401 O HOH B 910 -19.203 -5.667 -26.767 1.00 0.00 O +HETATM 9402 O HOH B 910 38.264 -10.998 29.510 1.00 0.00 O +HETATM 9403 H1 HOH B 910 -18.531 -5.749 -26.091 1.00 0.00 H +HETATM 9404 H1 HOH B 910 37.753 -10.377 30.028 1.00 0.00 H +HETATM 9405 H2 HOH B 910 -19.952 -5.278 -26.316 1.00 0.00 H +HETATM 9406 H2 HOH B 910 37.612 -11.579 29.120 1.00 0.00 H +HETATM 9407 O HOH B 911 -1.525 -5.802 -13.859 1.00 0.00 O +HETATM 9408 O HOH B 911 45.748 -18.423 20.267 1.00 0.00 O +HETATM 9409 H1 HOH B 911 -1.299 -4.892 -13.664 1.00 0.00 H +HETATM 9410 H1 HOH B 911 45.198 -18.352 19.486 1.00 0.00 H +HETATM 9411 H2 HOH B 911 -2.032 -5.754 -14.669 1.00 0.00 H +HETATM 9412 H2 HOH B 911 46.602 -18.092 19.989 1.00 0.00 H +HETATM 9413 O HOH B 912 0.133 -16.400 -34.808 1.00 0.00 O +HETATM 9414 O HOH B 912 40.785 -8.717 31.973 1.00 0.00 O +HETATM 9415 H1 HOH B 912 0.294 -17.060 -35.482 1.00 0.00 H +HETATM 9416 H1 HOH B 912 40.021 -9.137 32.367 1.00 0.00 H +HETATM 9417 H2 HOH B 912 0.997 -16.223 -34.434 1.00 0.00 H +HETATM 9418 H2 HOH B 912 41.535 -9.163 32.368 1.00 0.00 H +HETATM 9419 O HOH B 913 3.520 -4.226 -41.331 1.00 0.00 O +HETATM 9420 O HOH B 913 43.430 -3.642 23.919 1.00 0.00 O +HETATM 9421 H1 HOH B 913 2.691 -4.691 -41.450 1.00 0.00 H +HETATM 9422 H1 HOH B 913 43.243 -4.572 24.044 1.00 0.00 H +HETATM 9423 H2 HOH B 913 3.898 -4.182 -42.209 1.00 0.00 H +HETATM 9424 H2 HOH B 913 43.461 -3.281 24.805 1.00 0.00 H +HETATM 9425 O HOH B 914 -2.951 -14.227 -29.419 1.00 0.00 O +HETATM 9426 O HOH B 914 48.662 -5.784 20.096 1.00 0.00 O +HETATM 9427 H1 HOH B 914 -3.627 -13.732 -29.882 1.00 0.00 H +HETATM 9428 H1 HOH B 914 49.058 -5.509 19.270 1.00 0.00 H +HETATM 9429 H2 HOH B 914 -2.333 -14.486 -30.103 1.00 0.00 H +HETATM 9430 H2 HOH B 914 48.230 -6.613 19.891 1.00 0.00 H +HETATM 9431 O HOH B 915 -19.966 -9.316 -42.097 1.00 0.00 O +HETATM 9432 O HOH B 915 42.839 -12.180 22.241 1.00 0.00 O +HETATM 9433 H1 HOH B 915 -20.672 -8.743 -41.798 1.00 0.00 H +HETATM 9434 H1 HOH B 915 42.270 -11.428 22.406 1.00 0.00 H +HETATM 9435 H2 HOH B 915 -19.248 -9.152 -41.485 1.00 0.00 H +HETATM 9436 H2 HOH B 915 43.597 -12.037 22.807 1.00 0.00 H +HETATM 9437 O HOH B 916 -6.423 -3.011 -31.849 1.00 0.00 O +HETATM 9438 O HOH B 916 40.523 -1.333 23.346 1.00 0.00 O +HETATM 9439 H1 HOH B 916 -6.466 -3.947 -32.046 1.00 0.00 H +HETATM 9440 H1 HOH B 916 40.920 -0.488 23.559 1.00 0.00 H +HETATM 9441 H2 HOH B 916 -5.554 -2.888 -31.465 1.00 0.00 H +HETATM 9442 H2 HOH B 916 41.037 -1.660 22.608 1.00 0.00 H +HETATM 9443 O HOH B 917 1.109 -8.222 -33.739 1.00 0.00 O +HETATM 9444 O HOH B 917 36.506 8.947 18.072 1.00 0.00 O +HETATM 9445 H1 HOH B 917 0.748 -7.674 -33.042 1.00 0.00 H +HETATM 9446 H1 HOH B 917 36.806 9.459 17.321 1.00 0.00 H +HETATM 9447 H2 HOH B 917 1.908 -8.592 -33.364 1.00 0.00 H +HETATM 9448 H2 HOH B 917 36.666 8.037 17.822 1.00 0.00 H +HETATM 9449 O HOH B 918 2.866 -15.216 -35.084 1.00 0.00 O +HETATM 9450 O HOH B 918 42.537 -15.616 32.326 1.00 0.00 O +HETATM 9451 H1 HOH B 918 3.019 -14.295 -34.871 1.00 0.00 H +HETATM 9452 H1 HOH B 918 42.055 -15.064 31.711 1.00 0.00 H +HETATM 9453 H2 HOH B 918 3.189 -15.311 -35.980 1.00 0.00 H +HETATM 9454 H2 HOH B 918 41.910 -15.801 33.025 1.00 0.00 H +HETATM 9455 O HOH B 919 -0.233 -11.215 -18.769 1.00 0.00 O +HETATM 9456 O HOH B 919 51.780 -3.351 23.768 1.00 0.00 O +HETATM 9457 H1 HOH B 919 -0.909 -11.756 -19.176 1.00 0.00 H +HETATM 9458 H1 HOH B 919 51.075 -3.645 23.190 1.00 0.00 H +HETATM 9459 H2 HOH B 919 0.549 -11.767 -18.769 1.00 0.00 H +HETATM 9460 H2 HOH B 919 51.338 -3.109 24.582 1.00 0.00 H +HETATM 9461 O HOH B 920 -7.586 -1.765 -41.464 1.00 0.00 O +HETATM 9462 O HOH B 920 51.071 -20.025 30.084 1.00 0.00 O +HETATM 9463 H1 HOH B 920 -7.650 -2.656 -41.808 1.00 0.00 H +HETATM 9464 H1 HOH B 920 51.736 -20.675 30.313 1.00 0.00 H +HETATM 9465 H2 HOH B 920 -6.959 -1.330 -42.041 1.00 0.00 H +HETATM 9466 H2 HOH B 920 51.216 -19.306 30.698 1.00 0.00 H +HETATM 9467 O HOH B 921 -1.523 -6.614 -23.185 1.00 0.00 O +HETATM 9468 O HOH B 921 50.024 -1.991 27.595 1.00 0.00 O +HETATM 9469 H1 HOH B 921 -0.811 -6.915 -23.750 1.00 0.00 H +HETATM 9470 H1 HOH B 921 49.999 -2.043 28.550 1.00 0.00 H +HETATM 9471 H2 HOH B 921 -2.265 -7.173 -23.416 1.00 0.00 H +HETATM 9472 H2 HOH B 921 49.915 -2.897 27.303 1.00 0.00 H +HETATM 9473 O HOH B 922 -1.113 -19.717 -28.920 1.00 0.00 O +HETATM 9474 O HOH B 922 50.261 2.957 27.021 1.00 0.00 O +HETATM 9475 H1 HOH B 922 -0.668 -20.424 -29.387 1.00 0.00 H +HETATM 9476 H1 HOH B 922 50.449 3.422 26.205 1.00 0.00 H +HETATM 9477 H2 HOH B 922 -0.423 -19.081 -28.733 1.00 0.00 H +HETATM 9478 H2 HOH B 922 50.384 2.033 26.804 1.00 0.00 H +HETATM 9479 O HOH B 923 -15.858 -1.261 -38.451 1.00 0.00 O +HETATM 9480 O HOH B 923 50.944 -8.131 33.189 1.00 0.00 O +HETATM 9481 H1 HOH B 923 -15.927 -2.191 -38.235 1.00 0.00 H +HETATM 9482 H1 HOH B 923 50.563 -7.373 33.633 1.00 0.00 H +HETATM 9483 H2 HOH B 923 -16.498 -1.129 -39.150 1.00 0.00 H +HETATM 9484 H2 HOH B 923 51.801 -8.244 33.600 1.00 0.00 H +HETATM 9485 O HOH B 924 -23.457 -7.988 -39.632 1.00 0.00 O +HETATM 9486 O HOH B 924 45.344 -2.922 17.499 1.00 0.00 O +HETATM 9487 H1 HOH B 924 -23.605 -7.326 -40.307 1.00 0.00 H +HETATM 9488 H1 HOH B 924 46.109 -3.297 17.063 1.00 0.00 H +HETATM 9489 H2 HOH B 924 -24.127 -8.652 -39.796 1.00 0.00 H +HETATM 9490 H2 HOH B 924 45.706 -2.425 18.233 1.00 0.00 H +HETATM 9491 O HOH B 925 -8.110 -14.523 -31.340 1.00 0.00 O +HETATM 9492 O HOH B 925 50.015 0.749 17.906 1.00 0.00 O +HETATM 9493 H1 HOH B 925 -7.216 -14.833 -31.200 1.00 0.00 H +HETATM 9494 H1 HOH B 925 49.145 1.034 17.627 1.00 0.00 H +HETATM 9495 H2 HOH B 925 -8.645 -15.316 -31.319 1.00 0.00 H +HETATM 9496 H2 HOH B 925 50.477 0.555 17.091 1.00 0.00 H +HETATM 9497 O HOH B 926 0.889 -17.664 -27.995 1.00 0.00 O +HETATM 9498 O HOH B 926 46.405 -10.219 32.210 1.00 0.00 O +HETATM 9499 H1 HOH B 926 1.788 -17.988 -27.931 1.00 0.00 H +HETATM 9500 H1 HOH B 926 47.338 -10.026 32.116 1.00 0.00 H +HETATM 9501 H2 HOH B 926 0.741 -17.551 -28.934 1.00 0.00 H +HETATM 9502 H2 HOH B 926 46.375 -10.997 32.766 1.00 0.00 H +HETATM 9503 O HOH B 927 1.665 -10.416 -30.724 1.00 0.00 O +HETATM 9504 O HOH B 927 51.462 -16.875 18.348 1.00 0.00 O +HETATM 9505 H1 HOH B 927 1.981 -11.084 -30.115 1.00 0.00 H +HETATM 9506 H1 HOH B 927 52.021 -17.651 18.310 1.00 0.00 H +HETATM 9507 H2 HOH B 927 0.728 -10.348 -30.540 1.00 0.00 H +HETATM 9508 H2 HOH B 927 51.117 -16.784 17.460 1.00 0.00 H +HETATM 9509 O HOH B 928 -1.351 -11.752 -39.640 1.00 0.00 O +HETATM 9510 O HOH B 928 49.521 -0.466 34.105 1.00 0.00 O +HETATM 9511 H1 HOH B 928 -1.157 -10.816 -39.695 1.00 0.00 H +HETATM 9512 H1 HOH B 928 49.448 0.339 33.592 1.00 0.00 H +HETATM 9513 H2 HOH B 928 -0.934 -12.036 -38.826 1.00 0.00 H +HETATM 9514 H2 HOH B 928 50.333 -0.872 33.800 1.00 0.00 H +HETATM 9515 O HOH B 929 -5.975 -18.419 -38.638 1.00 0.00 O +HETATM 9516 O HOH B 929 46.147 -13.008 32.782 1.00 0.00 O +HETATM 9517 H1 HOH B 929 -6.200 -19.154 -38.068 1.00 0.00 H +HETATM 9518 H1 HOH B 929 46.172 -13.862 33.214 1.00 0.00 H +HETATM 9519 H2 HOH B 929 -5.019 -18.379 -38.611 1.00 0.00 H +HETATM 9520 H2 HOH B 929 45.769 -13.186 31.921 1.00 0.00 H +HETATM 9521 O HOH B 930 3.617 -10.973 -17.726 1.00 0.00 O +HETATM 9522 O HOH B 930 45.458 7.043 22.256 1.00 0.00 O +HETATM 9523 H1 HOH B 930 4.208 -10.922 -16.975 1.00 0.00 H +HETATM 9524 H1 HOH B 930 44.561 7.261 22.002 1.00 0.00 H +HETATM 9525 H2 HOH B 930 3.104 -10.166 -17.683 1.00 0.00 H +HETATM 9526 H2 HOH B 930 45.996 7.357 21.529 1.00 0.00 H +HETATM 9527 O HOH B 931 5.036 0.279 -30.662 1.00 0.00 O +HETATM 9528 O HOH B 931 36.750 -14.132 26.496 1.00 0.00 O +HETATM 9529 H1 HOH B 931 4.144 0.287 -30.315 1.00 0.00 H +HETATM 9530 H1 HOH B 931 36.277 -13.865 25.708 1.00 0.00 H +HETATM 9531 H2 HOH B 931 4.924 0.265 -31.612 1.00 0.00 H +HETATM 9532 H2 HOH B 931 37.549 -13.605 26.487 1.00 0.00 H +HETATM 9533 O HOH B 932 -4.462 -11.819 -33.079 1.00 0.00 O +HETATM 9534 O HOH B 932 46.715 5.521 24.180 1.00 0.00 O +HETATM 9535 H1 HOH B 932 -4.462 -10.935 -33.446 1.00 0.00 H +HETATM 9536 H1 HOH B 932 46.522 6.003 24.983 1.00 0.00 H +HETATM 9537 H2 HOH B 932 -3.758 -12.271 -33.542 1.00 0.00 H +HETATM 9538 H2 HOH B 932 46.388 6.084 23.478 1.00 0.00 H +HETATM 9539 O HOH B 933 -1.680 -8.816 -16.993 1.00 0.00 O +HETATM 9540 O HOH B 933 38.303 -1.403 27.831 1.00 0.00 O +HETATM 9541 H1 HOH B 933 -1.608 -9.630 -17.492 1.00 0.00 H +HETATM 9542 H1 HOH B 933 38.812 -0.856 28.429 1.00 0.00 H +HETATM 9543 H2 HOH B 933 -0.788 -8.638 -16.694 1.00 0.00 H +HETATM 9544 H2 HOH B 933 38.683 -1.233 26.969 1.00 0.00 H +HETATM 9545 O HOH B 934 -2.029 -2.363 -29.417 1.00 0.00 O +HETATM 9546 O HOH B 934 49.595 -4.654 22.646 1.00 0.00 O +HETATM 9547 H1 HOH B 934 -1.893 -1.629 -28.819 1.00 0.00 H +HETATM 9548 H1 HOH B 934 49.746 -5.592 22.532 1.00 0.00 H +HETATM 9549 H2 HOH B 934 -2.876 -2.186 -29.827 1.00 0.00 H +HETATM 9550 H2 HOH B 934 49.011 -4.416 21.926 1.00 0.00 H +HETATM 9551 O HOH B 935 -5.818 -1.260 -18.463 1.00 0.00 O +HETATM 9552 O HOH B 935 37.796 -15.509 28.945 1.00 0.00 O +HETATM 9553 H1 HOH B 935 -5.578 -1.886 -17.779 1.00 0.00 H +HETATM 9554 H1 HOH B 935 37.320 -15.168 28.188 1.00 0.00 H +HETATM 9555 H2 HOH B 935 -5.019 -0.758 -18.620 1.00 0.00 H +HETATM 9556 H2 HOH B 935 37.472 -14.995 29.684 1.00 0.00 H +HETATM 9557 O HOH B 936 -23.393 -8.402 -36.679 1.00 0.00 O +HETATM 9558 O HOH B 936 45.350 7.884 25.471 1.00 0.00 O +HETATM 9559 H1 HOH B 936 -23.566 -8.617 -37.596 1.00 0.00 H +HETATM 9560 H1 HOH B 936 45.050 7.876 24.563 1.00 0.00 H +HETATM 9561 H2 HOH B 936 -23.534 -9.224 -36.209 1.00 0.00 H +HETATM 9562 H2 HOH B 936 44.775 8.512 25.908 1.00 0.00 H +HETATM 9563 O HOH B 937 -5.827 -13.951 -34.199 1.00 0.00 O +HETATM 9564 O HOH B 937 49.488 -13.447 19.325 1.00 0.00 O +HETATM 9565 H1 HOH B 937 -5.685 -13.881 -35.143 1.00 0.00 H +HETATM 9566 H1 HOH B 937 48.696 -12.984 19.049 1.00 0.00 H +HETATM 9567 H2 HOH B 937 -5.513 -13.119 -33.846 1.00 0.00 H +HETATM 9568 H2 HOH B 937 49.179 -14.092 19.961 1.00 0.00 H +HETATM 9569 O HOH B 938 -6.789 -18.069 -31.446 1.00 0.00 O +HETATM 9570 O HOH B 938 46.134 -0.319 22.965 1.00 0.00 O +HETATM 9571 H1 HOH B 938 -6.836 -18.261 -30.509 1.00 0.00 H +HETATM 9572 H1 HOH B 938 45.484 -0.672 22.358 1.00 0.00 H +HETATM 9573 H2 HOH B 938 -6.930 -18.914 -31.871 1.00 0.00 H +HETATM 9574 H2 HOH B 938 45.623 0.192 23.593 1.00 0.00 H +HETATM 9575 O HOH B 939 -1.284 -14.141 -40.859 1.00 0.00 O +HETATM 9576 O HOH B 939 48.719 -15.060 21.519 1.00 0.00 O +HETATM 9577 H1 HOH B 939 -1.254 -13.223 -40.590 1.00 0.00 H +HETATM 9578 H1 HOH B 939 49.311 -15.069 22.271 1.00 0.00 H +HETATM 9579 H2 HOH B 939 -1.795 -14.138 -41.668 1.00 0.00 H +HETATM 9580 H2 HOH B 939 48.026 -15.678 21.752 1.00 0.00 H +HETATM 9581 O HOH B 940 -4.942 8.832 -42.276 1.00 0.00 O +HETATM 9582 O HOH B 940 35.666 1.292 21.554 1.00 0.00 O +HETATM 9583 H1 HOH B 940 -3.985 8.824 -42.282 1.00 0.00 H +HETATM 9584 H1 HOH B 940 36.559 0.969 21.438 1.00 0.00 H +HETATM 9585 H2 HOH B 940 -5.182 8.312 -41.509 1.00 0.00 H +HETATM 9586 H2 HOH B 940 35.118 0.651 21.100 1.00 0.00 H +HETATM 9587 O HOH B 941 -1.279 -15.605 -16.528 1.00 0.00 O +HETATM 9588 O HOH B 941 51.389 5.696 21.601 1.00 0.00 O +HETATM 9589 H1 HOH B 941 -0.579 -16.033 -17.020 1.00 0.00 H +HETATM 9590 H1 HOH B 941 51.269 4.914 21.061 1.00 0.00 H +HETATM 9591 H2 HOH B 941 -1.916 -15.345 -17.193 1.00 0.00 H +HETATM 9592 H2 HOH B 941 50.548 5.813 22.044 1.00 0.00 H +HETATM 9593 O HOH B 942 5.031 1.117 -26.342 1.00 0.00 O +HETATM 9594 O HOH B 942 49.846 0.143 30.046 1.00 0.00 O +HETATM 9595 H1 HOH B 942 4.747 1.929 -26.762 1.00 0.00 H +HETATM 9596 H1 HOH B 942 50.089 1.030 29.780 1.00 0.00 H +HETATM 9597 H2 HOH B 942 5.920 1.302 -26.040 1.00 0.00 H +HETATM 9598 H2 HOH B 942 50.673 -0.267 30.300 1.00 0.00 H +HETATM 9599 O HOH B 943 5.628 -16.874 -34.410 1.00 0.00 O +HETATM 9600 O HOH B 943 40.306 2.304 33.440 1.00 0.00 O +HETATM 9601 H1 HOH B 943 4.916 -17.499 -34.273 1.00 0.00 H +HETATM 9602 H1 HOH B 943 40.905 3.050 33.471 1.00 0.00 H +HETATM 9603 H2 HOH B 943 5.252 -16.026 -34.176 1.00 0.00 H +HETATM 9604 H2 HOH B 943 40.839 1.558 33.716 1.00 0.00 H +HETATM 9605 O HOH B 944 -16.449 -19.257 -36.084 1.00 0.00 O +HETATM 9606 O HOH B 944 41.426 1.211 23.620 1.00 0.00 O +HETATM 9607 H1 HOH B 944 -15.986 -18.782 -35.394 1.00 0.00 H +HETATM 9608 H1 HOH B 944 42.082 1.594 24.202 1.00 0.00 H +HETATM 9609 H2 HOH B 944 -16.760 -18.574 -36.678 1.00 0.00 H +HETATM 9610 H2 HOH B 944 40.610 1.249 24.119 1.00 0.00 H +HETATM 9611 O HOH B 945 1.691 -13.984 -40.272 1.00 0.00 O +HETATM 9612 O HOH B 945 37.938 -1.399 22.379 1.00 0.00 O +HETATM 9613 H1 HOH B 945 2.404 -13.710 -40.849 1.00 0.00 H +HETATM 9614 H1 HOH B 945 37.291 -1.560 23.067 1.00 0.00 H +HETATM 9615 H2 HOH B 945 1.104 -14.485 -40.838 1.00 0.00 H +HETATM 9616 H2 HOH B 945 38.783 -1.534 22.808 1.00 0.00 H +HETATM 9617 O HOH B 946 1.040 0.629 -41.613 1.00 0.00 O +HETATM 9618 O HOH B 946 49.934 8.596 24.227 1.00 0.00 O +HETATM 9619 H1 HOH B 946 1.128 0.814 -42.548 1.00 0.00 H +HETATM 9620 H1 HOH B 946 50.384 7.961 24.783 1.00 0.00 H +HETATM 9621 H2 HOH B 946 1.852 0.179 -41.380 1.00 0.00 H +HETATM 9622 H2 HOH B 946 49.595 8.078 23.497 1.00 0.00 H +HETATM 9623 O HOH B 947 3.994 -14.719 -23.844 1.00 0.00 O +HETATM 9624 O HOH B 947 42.124 -1.282 19.235 1.00 0.00 O +HETATM 9625 H1 HOH B 947 4.432 -14.193 -24.513 1.00 0.00 H +HETATM 9626 H1 HOH B 947 41.532 -0.667 18.802 1.00 0.00 H +HETATM 9627 H2 HOH B 947 3.688 -15.496 -24.312 1.00 0.00 H +HETATM 9628 H2 HOH B 947 41.625 -2.097 19.290 1.00 0.00 H +HETATM 9629 O HOH B 948 -10.666 -19.378 -14.351 1.00 0.00 O +HETATM 9630 O HOH B 948 42.893 2.903 20.247 1.00 0.00 O +HETATM 9631 H1 HOH B 948 -11.563 -19.511 -14.046 1.00 0.00 H +HETATM 9632 H1 HOH B 948 43.201 3.666 19.759 1.00 0.00 H +HETATM 9633 H2 HOH B 948 -10.127 -19.494 -13.568 1.00 0.00 H +HETATM 9634 H2 HOH B 948 43.274 3.006 21.119 1.00 0.00 H +HETATM 9635 O HOH B 949 -3.430 -15.802 -25.390 1.00 0.00 O +HETATM 9636 O HOH B 949 46.004 3.292 33.973 1.00 0.00 O +HETATM 9637 H1 HOH B 949 -3.790 -16.280 -26.137 1.00 0.00 H +HETATM 9638 H1 HOH B 949 45.256 3.021 34.505 1.00 0.00 H +HETATM 9639 H2 HOH B 949 -2.848 -15.150 -25.781 1.00 0.00 H +HETATM 9640 H2 HOH B 949 46.142 2.565 33.365 1.00 0.00 H +HETATM 9641 O HOH B 950 -4.820 -6.731 -13.825 1.00 0.00 O +HETATM 9642 O HOH B 950 51.073 4.915 30.869 1.00 0.00 O +HETATM 9643 H1 HOH B 950 -4.751 -7.253 -13.025 1.00 0.00 H +HETATM 9644 H1 HOH B 950 51.874 5.025 30.357 1.00 0.00 H +HETATM 9645 H2 HOH B 950 -4.433 -7.282 -14.505 1.00 0.00 H +HETATM 9646 H2 HOH B 950 50.709 4.082 30.569 1.00 0.00 H +HETATM 9647 O HOH B 951 5.033 -10.409 -41.929 1.00 0.00 O +HETATM 9648 O HOH B 951 44.795 -14.748 22.603 1.00 0.00 O +HETATM 9649 H1 HOH B 951 5.411 -10.569 -42.793 1.00 0.00 H +HETATM 9650 H1 HOH B 951 44.479 -14.515 21.730 1.00 0.00 H +HETATM 9651 H2 HOH B 951 4.516 -11.194 -41.744 1.00 0.00 H +HETATM 9652 H2 HOH B 951 45.047 -15.668 22.530 1.00 0.00 H +HETATM 9653 O HOH B 952 -0.558 -3.397 -13.431 1.00 0.00 O +HETATM 9654 O HOH B 952 39.901 -0.039 29.424 1.00 0.00 O +HETATM 9655 H1 HOH B 952 -0.595 -2.804 -12.681 1.00 0.00 H +HETATM 9656 H1 HOH B 952 39.472 0.770 29.701 1.00 0.00 H +HETATM 9657 H2 HOH B 952 0.283 -3.207 -13.847 1.00 0.00 H +HETATM 9658 H2 HOH B 952 40.662 -0.116 30.000 1.00 0.00 H +HETATM 9659 O HOH B 953 -21.769 -3.801 -15.540 1.00 0.00 O +HETATM 9660 O HOH B 953 38.875 -4.702 20.065 1.00 0.00 O +HETATM 9661 H1 HOH B 953 -22.003 -4.144 -16.402 1.00 0.00 H +HETATM 9662 H1 HOH B 953 39.264 -4.044 19.489 1.00 0.00 H +HETATM 9663 H2 HOH B 953 -20.837 -4.001 -15.447 1.00 0.00 H +HETATM 9664 H2 HOH B 953 39.428 -4.694 20.846 1.00 0.00 H +HETATM 9665 O HOH B 954 -2.952 -6.979 -18.891 1.00 0.00 O +HETATM 9666 O HOH B 954 39.807 -2.405 25.784 1.00 0.00 O +HETATM 9667 H1 HOH B 954 -2.751 -7.845 -18.535 1.00 0.00 H +HETATM 9668 H1 HOH B 954 39.859 -2.024 24.908 1.00 0.00 H +HETATM 9669 H2 HOH B 954 -3.093 -7.130 -19.825 1.00 0.00 H +HETATM 9670 H2 HOH B 954 39.220 -3.154 25.686 1.00 0.00 H +HETATM 9671 O HOH B 955 0.012 -3.735 -16.625 1.00 0.00 O +HETATM 9672 O HOH B 955 46.792 9.177 30.954 1.00 0.00 O +HETATM 9673 H1 HOH B 955 0.127 -2.849 -16.967 1.00 0.00 H +HETATM 9674 H1 HOH B 955 47.588 8.836 31.362 1.00 0.00 H +HETATM 9675 H2 HOH B 955 -0.334 -3.608 -15.741 1.00 0.00 H +HETATM 9676 H2 HOH B 955 46.457 9.820 31.580 1.00 0.00 H +HETATM 9677 O HOH B 956 4.804 -9.808 -20.660 1.00 0.00 O +HETATM 9678 O HOH B 956 46.899 9.238 17.609 1.00 0.00 O +HETATM 9679 H1 HOH B 956 3.912 -9.598 -20.937 1.00 0.00 H +HETATM 9680 H1 HOH B 956 46.772 8.915 16.717 1.00 0.00 H +HETATM 9681 H2 HOH B 956 4.722 -10.024 -19.731 1.00 0.00 H +HETATM 9682 H2 HOH B 956 46.354 10.024 17.659 1.00 0.00 H +HETATM 9683 O HOH B 957 3.144 -8.537 -24.318 1.00 0.00 O +HETATM 9684 O HOH B 957 42.333 4.681 23.879 1.00 0.00 O +HETATM 9685 H1 HOH B 957 3.213 -9.490 -24.378 1.00 0.00 H +HETATM 9686 H1 HOH B 957 42.942 4.198 23.321 1.00 0.00 H +HETATM 9687 H2 HOH B 957 3.233 -8.348 -23.384 1.00 0.00 H +HETATM 9688 H2 HOH B 957 41.680 5.033 23.274 1.00 0.00 H +HETATM 9689 O HOH B 958 3.747 -7.110 -19.161 1.00 0.00 O +HETATM 9690 O HOH B 958 36.409 -2.408 19.925 1.00 0.00 O +HETATM 9691 H1 HOH B 958 4.390 -7.510 -18.574 1.00 0.00 H +HETATM 9692 H1 HOH B 958 37.003 -2.353 20.674 1.00 0.00 H +HETATM 9693 H2 HOH B 958 3.081 -6.749 -18.576 1.00 0.00 H +HETATM 9694 H2 HOH B 958 36.934 -2.117 19.180 1.00 0.00 H +HETATM 9695 O HOH B 959 -23.396 -6.263 -16.349 1.00 0.00 O +HETATM 9696 O HOH B 959 42.541 5.870 29.872 1.00 0.00 O +HETATM 9697 H1 HOH B 959 -23.094 -6.176 -15.445 1.00 0.00 H +HETATM 9698 H1 HOH B 959 42.389 6.806 30.000 1.00 0.00 H +HETATM 9699 H2 HOH B 959 -22.628 -6.571 -16.830 1.00 0.00 H +HETATM 9700 H2 HOH B 959 43.489 5.768 29.956 1.00 0.00 H +HETATM 9701 O HOH B 960 -0.259 -18.451 -15.030 1.00 0.00 O +HETATM 9702 O HOH B 960 45.597 5.319 28.370 1.00 0.00 O +HETATM 9703 H1 HOH B 960 0.409 -18.756 -15.644 1.00 0.00 H +HETATM 9704 H1 HOH B 960 45.689 6.018 29.018 1.00 0.00 H +HETATM 9705 H2 HOH B 960 0.034 -17.577 -14.772 1.00 0.00 H +HETATM 9706 H2 HOH B 960 45.159 5.737 27.628 1.00 0.00 H +HETATM 9707 O HOH B 961 -2.608 -6.825 -40.761 1.00 0.00 O +HETATM 9708 O HOH B 961 48.484 -18.134 26.463 1.00 0.00 O +HETATM 9709 H1 HOH B 961 -2.598 -6.479 -41.653 1.00 0.00 H +HETATM 9710 H1 HOH B 961 49.262 -18.630 26.719 1.00 0.00 H +HETATM 9711 H2 HOH B 961 -3.416 -7.336 -40.711 1.00 0.00 H +HETATM 9712 H2 HOH B 961 48.267 -17.612 27.235 1.00 0.00 H +HETATM 9713 O HOH B 962 -23.689 -15.705 -16.565 1.00 0.00 O +HETATM 9714 O HOH B 962 46.534 2.086 18.800 1.00 0.00 O +HETATM 9715 H1 HOH B 962 -23.550 -15.851 -17.500 1.00 0.00 H +HETATM 9716 H1 HOH B 962 46.499 1.202 18.434 1.00 0.00 H +HETATM 9717 H2 HOH B 962 -23.495 -14.777 -16.435 1.00 0.00 H +HETATM 9718 H2 HOH B 962 46.062 2.627 18.167 1.00 0.00 H +HETATM 9719 O HOH B 963 3.659 5.584 -42.944 1.00 0.00 O +HETATM 9720 O HOH B 963 36.243 -5.443 19.288 1.00 0.00 O +HETATM 9721 H1 HOH B 963 3.280 6.198 -43.574 1.00 0.00 H +HETATM 9722 H1 HOH B 963 35.614 -4.732 19.407 1.00 0.00 H +HETATM 9723 H2 HOH B 963 4.419 6.045 -42.589 1.00 0.00 H +HETATM 9724 H2 HOH B 963 37.094 -5.043 19.465 1.00 0.00 H +HETATM 9725 O HOH B 964 -21.455 -9.930 -20.225 1.00 0.00 O +HETATM 9726 O HOH B 964 51.481 3.697 24.794 1.00 0.00 O +HETATM 9727 H1 HOH B 964 -22.046 -9.362 -20.720 1.00 0.00 H +HETATM 9728 H1 HOH B 964 51.542 3.587 23.845 1.00 0.00 H +HETATM 9729 H2 HOH B 964 -20.872 -9.326 -19.765 1.00 0.00 H +HETATM 9730 H2 HOH B 964 52.385 3.824 25.080 1.00 0.00 H +HETATM 9731 O HOH B 965 -3.178 -15.186 -18.737 1.00 0.00 O +HETATM 9732 O HOH B 965 39.993 2.376 27.760 1.00 0.00 O +HETATM 9733 H1 HOH B 965 -4.022 -14.922 -18.372 1.00 0.00 H +HETATM 9734 H1 HOH B 965 39.454 2.826 28.411 1.00 0.00 H +HETATM 9735 H2 HOH B 965 -3.116 -16.122 -18.547 1.00 0.00 H +HETATM 9736 H2 HOH B 965 40.684 3.003 27.546 1.00 0.00 H +HETATM 9737 O HOH B 966 2.172 -14.607 -17.206 1.00 0.00 O +HETATM 9738 O HOH B 966 47.258 3.073 28.080 1.00 0.00 O +HETATM 9739 H1 HOH B 966 1.449 -15.220 -17.339 1.00 0.00 H +HETATM 9740 H1 HOH B 966 47.542 3.067 27.166 1.00 0.00 H +HETATM 9741 H2 HOH B 966 2.951 -15.092 -17.479 1.00 0.00 H +HETATM 9742 H2 HOH B 966 46.578 3.746 28.116 1.00 0.00 H +HETATM 9743 O HOH B 967 4.388 7.998 -40.097 1.00 0.00 O +HETATM 9744 O HOH B 967 38.936 2.163 31.029 1.00 0.00 O +HETATM 9745 H1 HOH B 967 4.504 7.099 -39.789 1.00 0.00 H +HETATM 9746 H1 HOH B 967 39.273 2.919 30.548 1.00 0.00 H +HETATM 9747 H2 HOH B 967 5.106 8.136 -40.714 1.00 0.00 H +HETATM 9748 H2 HOH B 967 39.446 2.146 31.839 1.00 0.00 H +HETATM 9749 O HOH B 968 -21.723 -13.114 -19.815 1.00 0.00 O +HETATM 9750 O HOH B 968 36.410 -3.499 32.772 1.00 0.00 O +HETATM 9751 H1 HOH B 968 -21.456 -12.302 -20.247 1.00 0.00 H +HETATM 9752 H1 HOH B 968 35.806 -3.933 33.375 1.00 0.00 H +HETATM 9753 H2 HOH B 968 -22.268 -13.562 -20.463 1.00 0.00 H +HETATM 9754 H2 HOH B 968 35.935 -2.724 32.473 1.00 0.00 H +HETATM 9755 O HOH B 969 -1.939 4.285 -42.326 1.00 0.00 O +HETATM 9756 O HOH B 969 42.367 3.992 26.840 1.00 0.00 O +HETATM 9757 H1 HOH B 969 -2.715 4.213 -41.770 1.00 0.00 H +HETATM 9758 H1 HOH B 969 42.467 4.900 27.125 1.00 0.00 H +HETATM 9759 H2 HOH B 969 -1.866 3.429 -42.748 1.00 0.00 H +HETATM 9760 H2 HOH B 969 42.497 4.022 25.892 1.00 0.00 H +HETATM 9761 O HOH B 970 2.637 -12.432 -22.235 1.00 0.00 O +HETATM 9762 O HOH B 970 46.061 -18.742 32.577 1.00 0.00 O +HETATM 9763 H1 HOH B 970 2.792 -12.619 -21.309 1.00 0.00 H +HETATM 9764 H1 HOH B 970 46.227 -18.714 33.520 1.00 0.00 H +HETATM 9765 H2 HOH B 970 1.803 -12.861 -22.429 1.00 0.00 H +HETATM 9766 H2 HOH B 970 46.336 -17.882 32.260 1.00 0.00 H +HETATM 9767 O HOH B 971 -21.137 -1.488 -18.354 1.00 0.00 O +HETATM 9768 O HOH B 971 38.734 1.760 25.035 1.00 0.00 O +HETATM 9769 H1 HOH B 971 -21.762 -2.212 -18.330 1.00 0.00 H +HETATM 9770 H1 HOH B 971 39.047 2.517 25.531 1.00 0.00 H +HETATM 9771 H2 HOH B 971 -20.289 -1.895 -18.177 1.00 0.00 H +HETATM 9772 H2 HOH B 971 37.780 1.837 25.056 1.00 0.00 H +HETATM 9773 O HOH B 972 -19.189 -4.941 -14.414 1.00 0.00 O +HETATM 9774 O HOH B 972 42.690 1.264 26.132 1.00 0.00 O +HETATM 9775 H1 HOH B 972 -19.122 -5.540 -15.157 1.00 0.00 H +HETATM 9776 H1 HOH B 972 42.891 2.026 26.676 1.00 0.00 H +HETATM 9777 H2 HOH B 972 -18.281 -4.769 -14.163 1.00 0.00 H +HETATM 9778 H2 HOH B 972 42.177 0.691 26.702 1.00 0.00 H +HETATM 9779 O HOH B 973 -4.815 -0.927 -38.353 1.00 0.00 O +HETATM 9780 O HOH B 973 47.694 8.701 26.559 1.00 0.00 O +HETATM 9781 H1 HOH B 973 -4.544 -1.685 -38.870 1.00 0.00 H +HETATM 9782 H1 HOH B 973 46.856 8.353 26.253 1.00 0.00 H +HETATM 9783 H2 HOH B 973 -4.800 -0.197 -38.972 1.00 0.00 H +HETATM 9784 H2 HOH B 973 48.149 8.967 25.760 1.00 0.00 H +HETATM 9785 O HOH B 974 2.568 -9.615 -37.597 1.00 0.00 O +HETATM 9786 O HOH B 974 46.898 5.909 33.381 1.00 0.00 O +HETATM 9787 H1 HOH B 974 2.925 -8.750 -37.399 1.00 0.00 H +HETATM 9788 H1 HOH B 974 47.522 5.839 32.659 1.00 0.00 H +HETATM 9789 H2 HOH B 974 3.171 -9.981 -38.245 1.00 0.00 H +HETATM 9790 H2 HOH B 974 46.898 5.040 33.784 1.00 0.00 H +HETATM 9791 O HOH B 975 -2.185 -12.837 -19.911 1.00 0.00 O +HETATM 9792 O HOH B 975 46.494 -1.714 19.619 1.00 0.00 O +HETATM 9793 H1 HOH B 975 -1.739 -12.956 -20.749 1.00 0.00 H +HETATM 9794 H1 HOH B 975 46.300 -0.782 19.724 1.00 0.00 H +HETATM 9795 H2 HOH B 975 -2.387 -13.726 -19.618 1.00 0.00 H +HETATM 9796 H2 HOH B 975 47.190 -1.887 20.254 1.00 0.00 H +HETATM 9797 O HOH B 976 -1.317 6.636 -27.189 1.00 0.00 O +HETATM 9798 O HOH B 976 49.272 -19.743 18.702 1.00 0.00 O +HETATM 9799 H1 HOH B 976 -2.254 6.634 -26.995 1.00 0.00 H +HETATM 9800 H1 HOH B 976 48.491 -19.966 18.196 1.00 0.00 H +HETATM 9801 H2 HOH B 976 -1.194 5.896 -27.784 1.00 0.00 H +HETATM 9802 H2 HOH B 976 49.277 -18.786 18.728 1.00 0.00 H +HETATM 9803 O HOH B 977 1.711 -5.210 -20.233 1.00 0.00 O +HETATM 9804 O HOH B 977 38.802 -19.603 21.429 1.00 0.00 O +HETATM 9805 H1 HOH B 977 2.458 -5.617 -20.672 1.00 0.00 H +HETATM 9806 H1 HOH B 977 39.757 -19.536 21.423 1.00 0.00 H +HETATM 9807 H2 HOH B 977 1.796 -5.477 -19.318 1.00 0.00 H +HETATM 9808 H2 HOH B 977 38.506 -18.778 21.813 1.00 0.00 H +HETATM 9809 O HOH B 978 -22.658 -15.438 -38.918 1.00 0.00 O +HETATM 9810 O HOH B 978 45.049 1.269 24.829 1.00 0.00 O +HETATM 9811 H1 HOH B 978 -22.979 -15.855 -39.718 1.00 0.00 H +HETATM 9812 H1 HOH B 978 44.445 1.296 25.571 1.00 0.00 H +HETATM 9813 H2 HOH B 978 -23.286 -15.697 -38.244 1.00 0.00 H +HETATM 9814 H2 HOH B 978 45.839 1.707 25.147 1.00 0.00 H +HETATM 9815 O HOH B 979 2.340 8.708 -41.921 1.00 0.00 O +HETATM 9816 O HOH B 979 43.622 1.136 31.515 1.00 0.00 O +HETATM 9817 H1 HOH B 979 3.160 8.357 -41.574 1.00 0.00 H +HETATM 9818 H1 HOH B 979 44.520 1.146 31.846 1.00 0.00 H +HETATM 9819 H2 HOH B 979 1.960 9.197 -41.191 1.00 0.00 H +HETATM 9820 H2 HOH B 979 43.606 1.816 30.842 1.00 0.00 H +HETATM 9821 O HOH B 980 -0.116 3.357 -24.777 1.00 0.00 O +HETATM 9822 O HOH B 980 48.579 -18.881 29.390 1.00 0.00 O +HETATM 9823 H1 HOH B 980 -0.096 2.571 -24.230 1.00 0.00 H +HETATM 9824 H1 HOH B 980 49.202 -19.581 29.587 1.00 0.00 H +HETATM 9825 H2 HOH B 980 0.777 3.438 -25.113 1.00 0.00 H +HETATM 9826 H2 HOH B 980 47.735 -19.222 29.685 1.00 0.00 H +HETATM 9827 O HOH B 981 3.037 7.858 -14.787 1.00 0.00 O +HETATM 9828 O HOH B 981 48.902 5.835 22.419 1.00 0.00 O +HETATM 9829 H1 HOH B 981 2.494 8.389 -14.203 1.00 0.00 H +HETATM 9830 H1 HOH B 981 48.706 5.669 23.341 1.00 0.00 H +HETATM 9831 H2 HOH B 981 3.697 8.467 -15.119 1.00 0.00 H +HETATM 9832 H2 HOH B 981 48.141 5.498 21.947 1.00 0.00 H +HETATM 9833 O HOH B 982 -18.210 1.345 -17.766 1.00 0.00 O +HETATM 9834 O HOH B 982 49.596 3.010 29.606 1.00 0.00 O +HETATM 9835 H1 HOH B 982 -17.749 2.123 -18.079 1.00 0.00 H +HETATM 9836 H1 HOH B 982 48.689 2.932 29.308 1.00 0.00 H +HETATM 9837 H2 HOH B 982 -17.571 0.637 -17.852 1.00 0.00 H +HETATM 9838 H2 HOH B 982 50.103 3.126 28.803 1.00 0.00 H +HETATM 9839 O HOH B 983 -0.196 -1.677 -41.379 1.00 0.00 O +HETATM 9840 O HOH B 983 52.294 -7.903 18.052 1.00 0.00 O +HETATM 9841 H1 HOH B 983 0.162 -0.812 -41.580 1.00 0.00 H +HETATM 9842 H1 HOH B 983 51.772 -7.148 17.779 1.00 0.00 H +HETATM 9843 H2 HOH B 983 0.456 -2.079 -40.804 1.00 0.00 H +HETATM 9844 H2 HOH B 983 51.860 -8.221 18.844 1.00 0.00 H +HETATM 9845 O HOH B 984 0.873 -5.050 -23.906 1.00 0.00 O +HETATM 9846 O HOH B 984 50.129 -7.334 22.727 1.00 0.00 O +HETATM 9847 H1 HOH B 984 0.309 -4.846 -23.159 1.00 0.00 H +HETATM 9848 H1 HOH B 984 50.001 -7.512 23.659 1.00 0.00 H +HETATM 9849 H2 HOH B 984 0.656 -4.385 -24.559 1.00 0.00 H +HETATM 9850 H2 HOH B 984 49.246 -7.345 22.357 1.00 0.00 H +HETATM 9851 O HOH B 985 3.517 -17.247 -42.356 1.00 0.00 O +HETATM 9852 O HOH B 985 46.524 -0.436 26.792 1.00 0.00 O +HETATM 9853 H1 HOH B 985 2.767 -17.820 -42.195 1.00 0.00 H +HETATM 9854 H1 HOH B 985 45.732 -0.379 27.326 1.00 0.00 H +HETATM 9855 H2 HOH B 985 3.199 -16.370 -42.145 1.00 0.00 H +HETATM 9856 H2 HOH B 985 47.238 -0.253 27.403 1.00 0.00 H +HETATM 9857 O HOH B 986 -6.783 -14.241 -21.280 1.00 0.00 O +HETATM 9858 O HOH B 986 42.397 8.287 31.088 1.00 0.00 O +HETATM 9859 H1 HOH B 986 -6.445 -15.135 -21.230 1.00 0.00 H +HETATM 9860 H1 HOH B 986 42.988 9.020 31.262 1.00 0.00 H +HETATM 9861 H2 HOH B 986 -6.132 -13.766 -21.797 1.00 0.00 H +HETATM 9862 H2 HOH B 986 41.592 8.512 31.554 1.00 0.00 H +HETATM 9863 O HOH B 987 -5.739 -16.393 -15.446 1.00 0.00 O +HETATM 9864 O HOH B 987 47.741 -1.837 24.592 1.00 0.00 O +HETATM 9865 H1 HOH B 987 -4.926 -16.891 -15.531 1.00 0.00 H +HETATM 9866 H1 HOH B 987 47.373 -1.609 25.446 1.00 0.00 H +HETATM 9867 H2 HOH B 987 -5.786 -16.166 -14.517 1.00 0.00 H +HETATM 9868 H2 HOH B 987 47.193 -1.368 23.962 1.00 0.00 H +HETATM 9869 O HOH B 988 4.846 -8.476 -16.864 1.00 0.00 O +HETATM 9870 O HOH B 988 37.082 9.525 32.748 1.00 0.00 O +HETATM 9871 H1 HOH B 988 5.014 -9.032 -16.103 1.00 0.00 H +HETATM 9872 H1 HOH B 988 37.061 10.476 32.859 1.00 0.00 H +HETATM 9873 H2 HOH B 988 5.204 -7.622 -16.621 1.00 0.00 H +HETATM 9874 H2 HOH B 988 37.913 9.354 32.305 1.00 0.00 H +HETATM 9875 O HOH B 989 -4.304 -13.584 -22.468 1.00 0.00 O +HETATM 9876 O HOH B 989 43.986 -16.008 18.715 1.00 0.00 O +HETATM 9877 H1 HOH B 989 -3.961 -14.446 -22.703 1.00 0.00 H +HETATM 9878 H1 HOH B 989 44.077 -15.365 19.418 1.00 0.00 H +HETATM 9879 H2 HOH B 989 -3.525 -13.049 -22.316 1.00 0.00 H +HETATM 9880 H2 HOH B 989 43.165 -16.462 18.909 1.00 0.00 H +HETATM 9881 O HOH B 990 5.042 -17.020 -27.073 1.00 0.00 O +HETATM 9882 O HOH B 990 46.830 8.577 20.324 1.00 0.00 O +HETATM 9883 H1 HOH B 990 4.865 -17.801 -26.548 1.00 0.00 H +HETATM 9884 H1 HOH B 990 46.840 9.408 20.800 1.00 0.00 H +HETATM 9885 H2 HOH B 990 4.535 -16.327 -26.649 1.00 0.00 H +HETATM 9886 H2 HOH B 990 47.233 8.780 19.479 1.00 0.00 H +HETATM 9887 O HOH B 991 1.770 -7.788 -15.518 1.00 0.00 O +HETATM 9888 O HOH B 991 45.839 8.248 28.817 1.00 0.00 O +HETATM 9889 H1 HOH B 991 1.061 -7.953 -14.897 1.00 0.00 H +HETATM 9890 H1 HOH B 991 46.636 8.110 28.305 1.00 0.00 H +HETATM 9891 H2 HOH B 991 2.531 -7.598 -14.970 1.00 0.00 H +HETATM 9892 H2 HOH B 991 46.151 8.418 29.706 1.00 0.00 H +HETATM 9893 O HOH B 992 -6.492 -12.561 -19.023 1.00 0.00 O +HETATM 9894 O HOH B 992 37.309 8.264 24.437 1.00 0.00 O +HETATM 9895 H1 HOH B 992 -6.614 -13.510 -19.053 1.00 0.00 H +HETATM 9896 H1 HOH B 992 37.978 7.755 23.981 1.00 0.00 H +HETATM 9897 H2 HOH B 992 -7.356 -12.215 -18.797 1.00 0.00 H +HETATM 9898 H2 HOH B 992 36.524 7.718 24.399 1.00 0.00 H +HETATM 9899 O HOH B 993 -2.808 -4.503 -17.725 1.00 0.00 O +HETATM 9900 O HOH B 993 38.982 4.523 25.921 1.00 0.00 O +HETATM 9901 H1 HOH B 993 -2.130 -4.683 -17.074 1.00 0.00 H +HETATM 9902 H1 HOH B 993 39.384 5.359 26.156 1.00 0.00 H +HETATM 9903 H2 HOH B 993 -2.985 -5.353 -18.129 1.00 0.00 H +HETATM 9904 H2 HOH B 993 38.146 4.763 25.520 1.00 0.00 H +HETATM 9905 O HOH B 994 5.478 -17.592 -14.437 1.00 0.00 O +HETATM 9906 O HOH B 994 37.041 6.569 17.251 1.00 0.00 O +HETATM 9907 H1 HOH B 994 4.940 -17.262 -13.718 1.00 0.00 H +HETATM 9908 H1 HOH B 994 37.817 6.882 16.786 1.00 0.00 H +HETATM 9909 H2 HOH B 994 5.348 -16.960 -15.144 1.00 0.00 H +HETATM 9910 H2 HOH B 994 36.863 5.710 16.869 1.00 0.00 H +HETATM 9911 O HOH B 995 -0.371 -15.479 -38.074 1.00 0.00 O +HETATM 9912 O HOH B 995 37.140 -1.126 30.461 1.00 0.00 O +HETATM 9913 H1 HOH B 995 -0.487 -15.663 -39.006 1.00 0.00 H +HETATM 9914 H1 HOH B 995 36.450 -0.741 29.921 1.00 0.00 H +HETATM 9915 H2 HOH B 995 -0.124 -16.321 -37.692 1.00 0.00 H +HETATM 9916 H2 HOH B 995 37.633 -1.683 29.858 1.00 0.00 H +HETATM 9917 O HOH B 996 4.326 -15.205 -19.172 1.00 0.00 O +HETATM 9918 O HOH B 996 48.908 1.866 32.467 1.00 0.00 O +HETATM 9919 H1 HOH B 996 4.857 -14.521 -18.763 1.00 0.00 H +HETATM 9920 H1 HOH B 996 47.956 1.773 32.492 1.00 0.00 H +HETATM 9921 H2 HOH B 996 4.899 -15.971 -19.197 1.00 0.00 H +HETATM 9922 H2 HOH B 996 49.148 1.640 31.569 1.00 0.00 H +HETATM 9923 O HOH B 997 -21.855 -16.395 -14.151 1.00 0.00 O +HETATM 9924 O HOH B 997 48.584 1.180 23.219 1.00 0.00 O +HETATM 9925 H1 HOH B 997 -22.032 -15.456 -14.108 1.00 0.00 H +HETATM 9926 H1 HOH B 997 49.114 1.620 22.554 1.00 0.00 H +HETATM 9927 H2 HOH B 997 -22.367 -16.703 -14.899 1.00 0.00 H +HETATM 9928 H2 HOH B 997 48.031 0.575 22.724 1.00 0.00 H +HETATM 9929 O HOH B 998 -14.482 -8.380 -25.966 1.00 0.00 O +HETATM 9930 O HOH B 998 39.069 -14.005 18.760 1.00 0.00 O +HETATM 9931 H1 HOH B 998 -14.171 -8.962 -25.273 1.00 0.00 H +HETATM 9932 H1 HOH B 998 39.631 -13.338 18.365 1.00 0.00 H +HETATM 9933 H2 HOH B 998 -14.249 -8.830 -26.779 1.00 0.00 H +HETATM 9934 H2 HOH B 998 39.604 -14.387 19.456 1.00 0.00 H +HETATM 9935 O HOH B 999 -22.118 -4.224 -18.433 1.00 0.00 O +HETATM 9936 O HOH B 999 52.640 3.412 16.954 1.00 0.00 O +HETATM 9937 H1 HOH B 999 -22.879 -4.717 -18.738 1.00 0.00 H +HETATM 9938 H1 HOH B 999 53.095 4.182 17.295 1.00 0.00 H +HETATM 9939 H2 HOH B 999 -21.365 -4.734 -18.732 1.00 0.00 H +HETATM 9940 H2 HOH B 999 51.769 3.732 16.718 1.00 0.00 H +HETATM 9941 O HOH B1000 -4.236 -3.966 -14.167 1.00 0.00 O +HETATM 9942 O HOH B1000 35.765 -16.627 22.692 1.00 0.00 O +HETATM 9943 H1 HOH B1000 -4.450 -4.881 -14.346 1.00 0.00 H +HETATM 9944 H1 HOH B1000 35.620 -17.541 22.450 1.00 0.00 H +HETATM 9945 H2 HOH B1000 -3.795 -3.984 -13.317 1.00 0.00 H +HETATM 9946 H2 HOH B1000 35.701 -16.619 23.647 1.00 0.00 H +HETATM 9947 O HOH B1001 -4.369 -10.982 -19.736 1.00 0.00 O +HETATM 9948 O HOH B1001 40.376 6.244 18.936 1.00 0.00 O +HETATM 9949 H1 HOH B1001 -3.571 -11.510 -19.689 1.00 0.00 H +HETATM 9950 H1 HOH B1001 40.459 5.523 19.560 1.00 0.00 H +HETATM 9951 H2 HOH B1001 -5.068 -11.581 -19.472 1.00 0.00 H +HETATM 9952 H2 HOH B1001 39.556 6.675 19.174 1.00 0.00 H +HETATM 9953 O HOH B1002 -0.766 -7.465 -28.952 1.00 0.00 O +HETATM 9954 O HOH B1002 44.904 6.277 31.558 1.00 0.00 O +HETATM 9955 H1 HOH B1002 -1.065 -7.558 -29.856 1.00 0.00 H +HETATM 9956 H1 HOH B1002 45.359 6.071 32.374 1.00 0.00 H +HETATM 9957 H2 HOH B1002 -0.506 -6.547 -28.878 1.00 0.00 H +HETATM 9958 H2 HOH B1002 44.737 7.219 31.607 1.00 0.00 H +HETATM 9959 O HOH B1003 -2.445 -1.727 -15.721 1.00 0.00 O +HETATM 9960 O HOH B1003 52.039 7.745 32.895 1.00 0.00 O +HETATM 9961 H1 HOH B1003 -2.686 -0.968 -15.190 1.00 0.00 H +HETATM 9962 H1 HOH B1003 52.421 8.267 33.599 1.00 0.00 H +HETATM 9963 H2 HOH B1003 -3.166 -2.345 -15.599 1.00 0.00 H +HETATM 9964 H2 HOH B1003 52.610 7.902 32.142 1.00 0.00 H +HETATM 9965 O HOH B1004 -3.712 0.468 -14.592 1.00 0.00 O +HETATM 9966 O HOH B1004 41.146 0.678 17.489 1.00 0.00 O +HETATM 9967 H1 HOH B1004 -3.565 0.747 -13.689 1.00 0.00 H +HETATM 9968 H1 HOH B1004 40.241 0.717 17.179 1.00 0.00 H +HETATM 9969 H2 HOH B1004 -3.807 1.284 -15.084 1.00 0.00 H +HETATM 9970 H2 HOH B1004 41.497 1.551 17.315 1.00 0.00 H +HETATM 9971 O HOH B1005 -1.275 -13.092 -22.413 1.00 0.00 O +HETATM 9972 O HOH B1005 46.265 0.889 32.603 1.00 0.00 O +HETATM 9973 H1 HOH B1005 -0.800 -12.396 -22.867 1.00 0.00 H +HETATM 9974 H1 HOH B1005 46.679 0.140 33.031 1.00 0.00 H +HETATM 9975 H2 HOH B1005 -0.789 -13.890 -22.623 1.00 0.00 H +HETATM 9976 H2 HOH B1005 46.517 0.810 31.683 1.00 0.00 H +HETATM 9977 O HOH B1006 -24.251 -13.012 -18.109 1.00 0.00 O +HETATM 9978 O HOH B1006 52.011 4.842 33.378 1.00 0.00 O +HETATM 9979 H1 HOH B1006 -23.371 -12.878 -18.463 1.00 0.00 H +HETATM 9980 H1 HOH B1006 51.609 4.793 32.511 1.00 0.00 H +HETATM 9981 H2 HOH B1006 -24.694 -12.174 -18.244 1.00 0.00 H +HETATM 9982 H2 HOH B1006 52.322 5.744 33.448 1.00 0.00 H +HETATM 9983 O HOH B1007 -3.089 -15.973 -32.908 1.00 0.00 O +HETATM 9984 O HOH B1007 44.361 5.100 19.639 1.00 0.00 O +HETATM 9985 H1 HOH B1007 -2.201 -15.755 -32.625 1.00 0.00 H +HETATM 9986 H1 HOH B1007 45.081 5.170 19.013 1.00 0.00 H +HETATM 9987 H2 HOH B1007 -3.415 -15.169 -33.314 1.00 0.00 H +HETATM 9988 H2 HOH B1007 43.921 5.949 19.594 1.00 0.00 H +HETATM 9989 O HOH B1008 -19.094 -8.630 -35.597 1.00 0.00 O +HETATM 9990 O HOH B1008 44.112 -7.529 29.630 1.00 0.00 O +HETATM 9991 H1 HOH B1008 -19.527 -9.263 -35.023 1.00 0.00 H +HETATM 9992 H1 HOH B1008 44.386 -6.975 28.900 1.00 0.00 H +HETATM 9993 H2 HOH B1008 -18.797 -7.937 -35.008 1.00 0.00 H +HETATM 9994 H2 HOH B1008 44.877 -8.073 29.819 1.00 0.00 H +HETATM 9995 O HOH B1009 -18.320 -14.147 -30.155 1.00 0.00 O +HETATM 9996 O HOH B1009 40.497 1.820 21.348 1.00 0.00 O +HETATM 9997 H1 HOH B1009 -17.610 -14.260 -30.787 1.00 0.00 H +HETATM 9998 H1 HOH B1009 41.112 2.151 20.693 1.00 0.00 H +HETATM 9999 H2 HOH B1009 -18.392 -13.200 -30.041 1.00 0.00 H +HETATM10000 H2 HOH B1009 41.016 1.749 22.150 1.00 0.00 H +HETATM10001 O HOH B1010 1.506 -5.967 -17.763 1.00 0.00 O +HETATM10002 O HOH B1010 36.812 3.682 19.137 1.00 0.00 O +HETATM10003 H1 HOH B1010 1.548 -6.589 -17.036 1.00 0.00 H +HETATM10004 H1 HOH B1010 37.332 3.186 18.505 1.00 0.00 H +HETATM10005 H2 HOH B1010 0.982 -5.241 -17.426 1.00 0.00 H +HETATM10006 H2 HOH B1010 37.250 3.536 19.975 1.00 0.00 H +HETATM10007 O HOH B1011 2.597 5.937 -20.970 1.00 0.00 O +HETATM10008 O HOH B1011 50.081 0.724 20.633 1.00 0.00 O +HETATM10009 H1 HOH B1011 3.519 6.028 -20.726 1.00 0.00 H +HETATM10010 H1 HOH B1011 49.996 0.581 19.690 1.00 0.00 H +HETATM10011 H2 HOH B1011 2.434 6.666 -21.568 1.00 0.00 H +HETATM10012 H2 HOH B1011 50.651 0.016 20.932 1.00 0.00 H +HETATM10013 O HOH B1012 -23.863 -10.420 -29.247 1.00 0.00 O +HETATM10014 O HOH B1012 51.426 8.537 20.108 1.00 0.00 O +HETATM10015 H1 HOH B1012 -24.545 -10.405 -28.575 1.00 0.00 H +HETATM10016 H1 HOH B1012 51.290 7.611 19.908 1.00 0.00 H +HETATM10017 H2 HOH B1012 -24.147 -11.097 -29.862 1.00 0.00 H +HETATM10018 H2 HOH B1012 50.758 8.994 19.597 1.00 0.00 H +HETATM10019 O HOH B1013 -2.365 -6.239 -27.027 1.00 0.00 O +HETATM10020 O HOH B1013 44.714 -19.010 18.030 1.00 0.00 O +HETATM10021 H1 HOH B1013 -1.724 -6.807 -27.455 1.00 0.00 H +HETATM10022 H1 HOH B1013 44.030 -19.680 18.006 1.00 0.00 H +HETATM10023 H2 HOH B1013 -1.882 -5.835 -26.306 1.00 0.00 H +HETATM10024 H2 HOH B1013 44.301 -18.232 17.657 1.00 0.00 H +HETATM10025 O HOH B1014 -3.021 3.398 -15.990 1.00 0.00 O +HETATM10026 O HOH B1014 43.661 8.982 27.392 1.00 0.00 O +HETATM10027 H1 HOH B1014 -2.320 3.952 -16.334 1.00 0.00 H +HETATM10028 H1 HOH B1014 44.240 8.660 28.082 1.00 0.00 H +HETATM10029 H2 HOH B1014 -3.552 3.987 -15.455 1.00 0.00 H +HETATM10030 H2 HOH B1014 43.139 9.663 27.816 1.00 0.00 H +HETATM10031 O HOH B1015 -21.235 -4.277 -25.703 1.00 0.00 O +HETATM10032 O HOH B1015 48.461 -3.325 30.720 1.00 0.00 O +HETATM10033 H1 HOH B1015 -21.084 -3.450 -25.246 1.00 0.00 H +HETATM10034 H1 HOH B1015 48.093 -4.205 30.792 1.00 0.00 H +HETATM10035 H2 HOH B1015 -22.048 -4.138 -26.189 1.00 0.00 H +HETATM10036 H2 HOH B1015 47.822 -2.840 30.197 1.00 0.00 H +HETATM10037 O HOH B1016 -0.258 -16.470 -22.022 1.00 0.00 O +HETATM10038 O HOH B1016 50.299 -12.390 22.210 1.00 0.00 O +HETATM10039 H1 HOH B1016 0.216 -15.710 -22.361 1.00 0.00 H +HETATM10040 H1 HOH B1016 50.991 -12.511 21.560 1.00 0.00 H +HETATM10041 H2 HOH B1016 0.170 -16.667 -21.189 1.00 0.00 H +HETATM10042 H2 HOH B1016 50.028 -13.279 22.439 1.00 0.00 H +HETATM10043 O HOH B1017 -24.498 -10.958 -15.695 1.00 0.00 O +HETATM10044 O HOH B1017 47.871 -13.840 24.732 1.00 0.00 O +HETATM10045 H1 HOH B1017 -23.932 -10.689 -16.419 1.00 0.00 H +HETATM10046 H1 HOH B1017 48.692 -14.267 24.489 1.00 0.00 H +HETATM10047 H2 HOH B1017 -23.919 -11.437 -15.102 1.00 0.00 H +HETATM10048 H2 HOH B1017 47.205 -14.284 24.207 1.00 0.00 H +HETATM10049 O HOH B1018 -10.630 -13.733 -27.506 1.00 0.00 O +HETATM10050 O HOH B1018 51.498 -13.169 17.515 1.00 0.00 O +HETATM10051 H1 HOH B1018 -10.127 -13.338 -28.218 1.00 0.00 H +HETATM10052 H1 HOH B1018 50.831 -13.334 18.182 1.00 0.00 H +HETATM10053 H2 HOH B1018 -10.944 -12.988 -26.993 1.00 0.00 H +HETATM10054 H2 HOH B1018 52.085 -12.529 17.916 1.00 0.00 H +HETATM10055 O HOH B1019 3.816 -7.669 -13.796 1.00 0.00 O +HETATM10056 O HOH B1019 36.091 2.705 30.113 1.00 0.00 O +HETATM10057 H1 HOH B1019 4.666 -7.230 -13.800 1.00 0.00 H +HETATM10058 H1 HOH B1019 35.841 1.797 29.943 1.00 0.00 H +HETATM10059 H2 HOH B1019 3.833 -8.218 -13.012 1.00 0.00 H +HETATM10060 H2 HOH B1019 36.988 2.650 30.442 1.00 0.00 H +HETATM10061 O HOH B1020 -20.458 -5.870 -23.049 1.00 0.00 O +HETATM10062 O HOH B1020 52.336 -13.180 20.741 1.00 0.00 O +HETATM10063 H1 HOH B1020 -21.048 -5.140 -22.864 1.00 0.00 H +HETATM10064 H1 HOH B1020 52.825 -12.671 20.094 1.00 0.00 H +HETATM10065 H2 HOH B1020 -20.502 -5.979 -23.999 1.00 0.00 H +HETATM10066 H2 HOH B1020 52.413 -14.086 20.441 1.00 0.00 H +HETATM10067 O HOH B1021 -5.019 -11.091 -23.180 1.00 0.00 O +HETATM10068 O HOH B1021 41.059 -11.261 30.201 1.00 0.00 O +HETATM10069 H1 HOH B1021 -5.402 -10.288 -22.827 1.00 0.00 H +HETATM10070 H1 HOH B1021 40.173 -11.342 30.553 1.00 0.00 H +HETATM10071 H2 HOH B1021 -5.260 -11.770 -22.549 1.00 0.00 H +HETATM10072 H2 HOH B1021 41.035 -10.463 29.672 1.00 0.00 H +HETATM10073 O HOH B1022 -7.156 -17.944 -28.882 1.00 0.00 O +HETATM10074 O HOH B1022 36.871 5.196 27.944 1.00 0.00 O +HETATM10075 H1 HOH B1022 -6.915 -18.502 -28.142 1.00 0.00 H +HETATM10076 H1 HOH B1022 37.512 4.613 27.537 1.00 0.00 H +HETATM10077 H2 HOH B1022 -7.376 -17.101 -28.485 1.00 0.00 H +HETATM10078 H2 HOH B1022 36.069 4.676 27.992 1.00 0.00 H +HETATM10079 O HOH B1023 -18.911 -5.869 -17.008 1.00 0.00 O +HETATM10080 O HOH B1023 36.187 -16.749 18.961 1.00 0.00 O +HETATM10081 H1 HOH B1023 -19.521 -6.504 -17.385 1.00 0.00 H +HETATM10082 H1 HOH B1023 36.532 -16.244 18.225 1.00 0.00 H +HETATM10083 H2 HOH B1023 -18.104 -6.364 -16.871 1.00 0.00 H +HETATM10084 H2 HOH B1023 35.248 -16.816 18.787 1.00 0.00 H +HETATM10085 O HOH B1024 -18.196 -16.540 -19.284 1.00 0.00 O +HETATM10086 O HOH B1024 37.324 -5.623 22.509 1.00 0.00 O +HETATM10087 H1 HOH B1024 -17.340 -16.752 -18.911 1.00 0.00 H +HETATM10088 H1 HOH B1024 36.702 -5.673 21.782 1.00 0.00 H +HETATM10089 H2 HOH B1024 -18.745 -16.341 -18.526 1.00 0.00 H +HETATM10090 H2 HOH B1024 37.390 -6.522 22.830 1.00 0.00 H +HETATM10091 O HOH B1025 -23.721 -6.062 -19.620 1.00 0.00 O +HETATM10092 O HOH B1025 35.802 -8.353 28.461 1.00 0.00 O +HETATM10093 H1 HOH B1025 -24.660 -6.238 -19.564 1.00 0.00 H +HETATM10094 H1 HOH B1025 36.069 -8.581 29.351 1.00 0.00 H +HETATM10095 H2 HOH B1025 -23.391 -6.715 -20.237 1.00 0.00 H +HETATM10096 H2 HOH B1025 36.528 -7.833 28.118 1.00 0.00 H +HETATM10097 O HOH B1026 -22.318 -7.681 -21.473 1.00 0.00 O +HETATM10098 O HOH B1026 52.282 -10.617 23.955 1.00 0.00 O +HETATM10099 H1 HOH B1026 -21.594 -7.137 -21.782 1.00 0.00 H +HETATM10100 H1 HOH B1026 51.914 -11.084 23.204 1.00 0.00 H +HETATM10101 H2 HOH B1026 -23.053 -7.447 -22.039 1.00 0.00 H +HETATM10102 H2 HOH B1026 53.186 -10.925 24.010 1.00 0.00 H +HETATM10103 O HOH B1027 3.102 -11.890 -35.768 1.00 0.00 O +HETATM10104 O HOH B1027 40.421 5.627 22.103 1.00 0.00 O +HETATM10105 H1 HOH B1027 2.707 -11.130 -36.196 1.00 0.00 H +HETATM10106 H1 HOH B1027 39.981 6.451 22.315 1.00 0.00 H +HETATM10107 H2 HOH B1027 3.081 -12.577 -36.434 1.00 0.00 H +HETATM10108 H2 HOH B1027 39.708 5.009 21.943 1.00 0.00 H +HETATM10109 O HOH B1028 -19.733 -11.980 -42.784 1.00 0.00 O +HETATM10110 O HOH B1028 35.659 -13.851 24.144 1.00 0.00 O +HETATM10111 H1 HOH B1028 -19.822 -11.044 -42.605 1.00 0.00 H +HETATM10112 H1 HOH B1028 35.081 -14.292 23.520 1.00 0.00 H +HETATM10113 H2 HOH B1028 -18.792 -12.146 -42.729 1.00 0.00 H +HETATM10114 H2 HOH B1028 36.337 -13.449 23.600 1.00 0.00 H +HETATM10115 O HOH B1029 -20.793 -14.892 -28.422 1.00 0.00 O +HETATM10116 O HOH B1029 41.039 -18.547 30.956 1.00 0.00 O +HETATM10117 H1 HOH B1029 -20.085 -14.439 -28.881 1.00 0.00 H +HETATM10118 H1 HOH B1029 41.981 -18.640 30.809 1.00 0.00 H +HETATM10119 H2 HOH B1029 -21.525 -14.275 -28.441 1.00 0.00 H +HETATM10120 H2 HOH B1029 40.748 -17.941 30.275 1.00 0.00 H +HETATM10121 O HOH B1030 -10.004 -11.591 -22.654 1.00 0.00 O +HETATM10122 O HOH B1030 47.669 -16.397 17.164 1.00 0.00 O +HETATM10123 H1 HOH B1030 -9.945 -10.639 -22.577 1.00 0.00 H +HETATM10124 H1 HOH B1030 47.077 -15.674 16.957 1.00 0.00 H +HETATM10125 H2 HOH B1030 -9.974 -11.758 -23.596 1.00 0.00 H +HETATM10126 H2 HOH B1030 48.344 -16.356 16.486 1.00 0.00 H +HETATM10127 O HOH B1031 -21.938 9.262 -21.823 1.00 0.00 O +HETATM10128 O HOH B1031 39.813 -0.925 32.417 1.00 0.00 O +HETATM10129 H1 HOH B1031 -22.605 8.577 -21.841 1.00 0.00 H +HETATM10130 H1 HOH B1031 38.903 -0.727 32.196 1.00 0.00 H +HETATM10131 H2 HOH B1031 -22.228 9.897 -22.478 1.00 0.00 H +HETATM10132 H2 HOH B1031 39.865 -0.793 33.363 1.00 0.00 H +HETATM10133 O HOH B1032 -4.732 -3.123 -21.479 1.00 0.00 O +HETATM10134 O HOH B1032 47.768 -12.730 29.077 1.00 0.00 O +HETATM10135 H1 HOH B1032 -4.097 -2.928 -20.790 1.00 0.00 H +HETATM10136 H1 HOH B1032 48.708 -12.755 28.898 1.00 0.00 H +HETATM10137 H2 HOH B1032 -4.965 -2.268 -21.841 1.00 0.00 H +HETATM10138 H2 HOH B1032 47.595 -13.536 29.563 1.00 0.00 H +HETATM10139 O HOH B1033 2.763 -7.804 -21.713 1.00 0.00 O +HETATM10140 O HOH B1033 38.265 -11.259 25.489 1.00 0.00 O +HETATM10141 H1 HOH B1033 1.982 -8.291 -21.450 1.00 0.00 H +HETATM10142 H1 HOH B1033 38.688 -11.057 26.324 1.00 0.00 H +HETATM10143 H2 HOH B1033 3.333 -7.830 -20.945 1.00 0.00 H +HETATM10144 H2 HOH B1033 37.399 -10.858 25.556 1.00 0.00 H +HETATM10145 O HOH B1034 -22.662 -15.627 -25.783 1.00 0.00 O +HETATM10146 O HOH B1034 41.694 -16.681 20.190 1.00 0.00 O +HETATM10147 H1 HOH B1034 -23.104 -16.073 -26.506 1.00 0.00 H +HETATM10148 H1 HOH B1034 41.341 -15.817 20.404 1.00 0.00 H +HETATM10149 H2 HOH B1034 -23.291 -14.969 -25.487 1.00 0.00 H +HETATM10150 H2 HOH B1034 41.004 -17.100 19.675 1.00 0.00 H +HETATM10151 O HOH B1035 -20.586 -17.047 -37.604 1.00 0.00 O +HETATM10152 O HOH B1035 41.515 -9.905 22.219 1.00 0.00 O +HETATM10153 H1 HOH B1035 -19.632 -16.970 -37.571 1.00 0.00 H +HETATM10154 H1 HOH B1035 41.264 -9.349 22.957 1.00 0.00 H +HETATM10155 H2 HOH B1035 -20.869 -16.302 -38.134 1.00 0.00 H +HETATM10156 H2 HOH B1035 41.501 -9.320 21.462 1.00 0.00 H +HETATM10157 O HOH B1036 -2.062 -9.830 -21.381 1.00 0.00 O +HETATM10158 O HOH B1036 51.580 -4.241 17.530 1.00 0.00 O +HETATM10159 H1 HOH B1036 -2.651 -9.080 -21.471 1.00 0.00 H +HETATM10160 H1 HOH B1036 50.698 -4.579 17.683 1.00 0.00 H +HETATM10161 H2 HOH B1036 -2.609 -10.520 -21.004 1.00 0.00 H +HETATM10162 H2 HOH B1036 52.019 -4.933 17.035 1.00 0.00 H +HETATM10163 O HOH B1037 4.241 0.367 -22.764 1.00 0.00 O +HETATM10164 O HOH B1037 52.808 4.300 28.449 1.00 0.00 O +HETATM10165 H1 HOH B1037 4.831 0.677 -22.078 1.00 0.00 H +HETATM10166 H1 HOH B1037 52.762 3.906 27.578 1.00 0.00 H +HETATM10167 H2 HOH B1037 4.135 1.118 -23.348 1.00 0.00 H +HETATM10168 H2 HOH B1037 53.505 4.953 28.381 1.00 0.00 H +HETATM10169 O HOH B1038 -5.856 5.515 -42.428 1.00 0.00 O +HETATM10170 O HOH B1038 50.699 -17.076 28.828 1.00 0.00 O +HETATM10171 H1 HOH B1038 -5.759 6.417 -42.122 1.00 0.00 H +HETATM10172 H1 HOH B1038 51.559 -17.484 28.725 1.00 0.00 H +HETATM10173 H2 HOH B1038 -5.175 5.414 -43.094 1.00 0.00 H +HETATM10174 H2 HOH B1038 50.205 -17.690 29.372 1.00 0.00 H +HETATM10175 O HOH B1039 -0.052 -4.868 -29.712 1.00 0.00 O +HETATM10176 O HOH B1039 36.883 -13.375 31.018 1.00 0.00 O +HETATM10177 H1 HOH B1039 -0.634 -4.139 -29.925 1.00 0.00 H +HETATM10178 H1 HOH B1039 35.995 -13.448 31.365 1.00 0.00 H +HETATM10179 H2 HOH B1039 0.510 -4.530 -29.014 1.00 0.00 H +HETATM10180 H2 HOH B1039 37.176 -12.505 31.288 1.00 0.00 H +HETATM10181 O HOH B1040 -1.825 -4.609 -38.857 1.00 0.00 O +HETATM10182 O HOH B1040 36.832 -1.854 25.014 1.00 0.00 O +HETATM10183 H1 HOH B1040 -2.483 -4.098 -39.329 1.00 0.00 H +HETATM10184 H1 HOH B1040 37.415 -1.726 25.763 1.00 0.00 H +HETATM10185 H2 HOH B1040 -1.882 -5.485 -39.238 1.00 0.00 H +HETATM10186 H2 HOH B1040 36.042 -2.244 25.388 1.00 0.00 H +HETATM10187 O HOH B1041 -4.818 -20.127 -25.908 1.00 0.00 O +HETATM10188 O HOH B1041 40.797 -5.667 33.233 1.00 0.00 O +HETATM10189 H1 HOH B1041 -4.520 -19.837 -26.770 1.00 0.00 H +HETATM10190 H1 HOH B1041 41.469 -5.749 33.909 1.00 0.00 H +HETATM10191 H2 HOH B1041 -5.692 -19.749 -25.816 1.00 0.00 H +HETATM10192 H2 HOH B1041 40.048 -5.278 33.684 1.00 0.00 H +HETATM10193 O HOH B1042 0.206 5.998 -23.377 1.00 0.00 O +HETATM10194 O HOH B1042 40.034 -9.316 17.903 1.00 0.00 O +HETATM10195 H1 HOH B1042 0.940 5.548 -23.796 1.00 0.00 H +HETATM10196 H1 HOH B1042 39.328 -8.743 18.202 1.00 0.00 H +HETATM10197 H2 HOH B1042 -0.570 5.657 -23.823 1.00 0.00 H +HETATM10198 H2 HOH B1042 40.752 -9.152 18.515 1.00 0.00 H +HETATM10199 O HOH B1043 -2.401 9.545 -38.855 1.00 0.00 O +HETATM10200 O HOH B1043 52.414 -1.765 18.536 1.00 0.00 O +HETATM10201 H1 HOH B1043 -2.880 10.367 -38.759 1.00 0.00 H +HETATM10202 H1 HOH B1043 52.350 -2.656 18.192 1.00 0.00 H +HETATM10203 H2 HOH B1043 -2.079 9.350 -37.975 1.00 0.00 H +HETATM10204 H2 HOH B1043 53.041 -1.330 17.959 1.00 0.00 H +HETATM10205 O HOH B1044 -4.594 3.812 -29.585 1.00 0.00 O +HETATM10206 O HOH B1044 44.142 -1.261 21.549 1.00 0.00 O +HETATM10207 H1 HOH B1044 -4.094 3.955 -30.389 1.00 0.00 H +HETATM10208 H1 HOH B1044 44.073 -2.191 21.765 1.00 0.00 H +HETATM10209 H2 HOH B1044 -3.992 3.341 -29.009 1.00 0.00 H +HETATM10210 H2 HOH B1044 43.502 -1.129 20.850 1.00 0.00 H +HETATM10211 O HOH B1045 -8.135 -17.593 -36.109 1.00 0.00 O +HETATM10212 O HOH B1045 36.543 -7.988 20.368 1.00 0.00 O +HETATM10213 H1 HOH B1045 -7.874 -18.469 -36.392 1.00 0.00 H +HETATM10214 H1 HOH B1045 36.395 -7.326 19.693 1.00 0.00 H +HETATM10215 H2 HOH B1045 -7.315 -17.166 -35.863 1.00 0.00 H +HETATM10216 H2 HOH B1045 35.873 -8.652 20.204 1.00 0.00 H +HETATM10217 O HOH B1046 -6.517 -16.537 -34.322 1.00 0.00 O +HETATM10218 O HOH B1046 51.890 -14.523 28.660 1.00 0.00 O +HETATM10219 H1 HOH B1046 -6.350 -15.607 -34.166 1.00 0.00 H +HETATM10220 H1 HOH B1046 52.784 -14.833 28.800 1.00 0.00 H +HETATM10221 H2 HOH B1046 -6.677 -16.902 -33.452 1.00 0.00 H +HETATM10222 H2 HOH B1046 51.355 -15.316 28.681 1.00 0.00 H +HETATM10223 O HOH B1047 -4.043 3.922 -40.321 1.00 0.00 O +HETATM10224 O HOH B1047 36.607 -8.402 23.321 1.00 0.00 O +HETATM10225 H1 HOH B1047 -4.767 4.411 -40.710 1.00 0.00 H +HETATM10226 H1 HOH B1047 36.434 -8.617 22.404 1.00 0.00 H +HETATM10227 H2 HOH B1047 -4.122 4.084 -39.381 1.00 0.00 H +HETATM10228 H2 HOH B1047 36.466 -9.224 23.791 1.00 0.00 H +HETATM10229 O HOH B1048 -2.673 -20.174 -23.739 1.00 0.00 O +HETATM10230 O HOH B1048 43.551 -19.257 23.916 1.00 0.00 O +HETATM10231 H1 HOH B1048 -2.061 -20.388 -24.444 1.00 0.00 H +HETATM10232 H1 HOH B1048 44.014 -18.782 24.606 1.00 0.00 H +HETATM10233 H2 HOH B1048 -3.416 -19.765 -24.183 1.00 0.00 H +HETATM10234 H2 HOH B1048 43.240 -18.574 23.322 1.00 0.00 H +HETATM10235 O HOH B1049 2.777 1.229 -35.019 1.00 0.00 O +HETATM10236 O HOH B1049 37.342 -15.438 21.082 1.00 0.00 O +HETATM10237 H1 HOH B1049 2.645 1.813 -34.272 1.00 0.00 H +HETATM10238 H1 HOH B1049 37.021 -15.855 20.282 1.00 0.00 H +HETATM10239 H2 HOH B1049 1.994 0.679 -35.036 1.00 0.00 H +HETATM10240 H2 HOH B1049 36.714 -15.697 21.756 1.00 0.00 H +HETATM10241 O HOH B1050 -3.258 -18.075 -38.406 1.00 0.00 O +HETATM10242 O HOH B1050 40.906 -8.630 24.403 1.00 0.00 O +HETATM10243 H1 HOH B1050 -3.261 -17.526 -37.621 1.00 0.00 H +HETATM10244 H1 HOH B1050 40.473 -9.263 24.977 1.00 0.00 H +HETATM10245 H2 HOH B1050 -2.811 -17.546 -39.067 1.00 0.00 H +HETATM10246 H2 HOH B1050 41.203 -7.937 24.992 1.00 0.00 H +HETATM10247 O HOH B1051 -2.364 -10.046 -26.925 1.00 0.00 O +HETATM10248 O HOH B1051 41.680 -14.147 29.845 1.00 0.00 O +HETATM10249 H1 HOH B1051 -2.389 -9.867 -27.866 1.00 0.00 H +HETATM10250 H1 HOH B1051 42.390 -14.260 29.213 1.00 0.00 H +HETATM10251 H2 HOH B1051 -1.484 -10.391 -26.770 1.00 0.00 H +HETATM10252 H2 HOH B1051 41.608 -13.200 29.959 1.00 0.00 H +HETATM10253 O HOH B1052 -7.763 -2.095 -29.790 1.00 0.00 O +HETATM10254 O HOH B1052 36.137 -10.420 30.753 1.00 0.00 O +HETATM10255 H1 HOH B1052 -7.643 -2.685 -30.534 1.00 0.00 H +HETATM10256 H1 HOH B1052 35.455 -10.405 31.425 1.00 0.00 H +HETATM10257 H2 HOH B1052 -6.925 -1.642 -29.706 1.00 0.00 H +HETATM10258 H2 HOH B1052 35.853 -11.097 30.138 1.00 0.00 H +HETATM10259 O HOH B1053 3.492 -2.754 -33.784 1.00 0.00 O +HETATM10260 O HOH B1053 38.765 -4.277 34.297 1.00 0.00 O +HETATM10261 H1 HOH B1053 3.375 -2.888 -32.844 1.00 0.00 H +HETATM10262 H1 HOH B1053 38.916 -3.450 34.754 1.00 0.00 H +HETATM10263 H2 HOH B1053 3.936 -1.908 -33.852 1.00 0.00 H +HETATM10264 H2 HOH B1053 37.952 -4.138 33.811 1.00 0.00 H +HETATM10265 O HOH B1054 -23.339 5.418 -29.174 1.00 0.00 O +HETATM10266 O HOH B1054 49.370 -13.733 32.494 1.00 0.00 O +HETATM10267 H1 HOH B1054 -24.163 5.054 -28.852 1.00 0.00 H +HETATM10268 H1 HOH B1054 49.873 -13.338 31.782 1.00 0.00 H +HETATM10269 H2 HOH B1054 -23.141 4.906 -29.958 1.00 0.00 H +HETATM10270 H2 HOH B1054 49.056 -12.988 33.007 1.00 0.00 H +HETATM10271 O HOH B1055 -22.438 9.502 -24.503 1.00 0.00 O +HETATM10272 O HOH B1055 52.844 -17.944 31.118 1.00 0.00 O +HETATM10273 H1 HOH B1055 -22.125 8.598 -24.490 1.00 0.00 H +HETATM10274 H1 HOH B1055 53.085 -18.502 31.858 1.00 0.00 H +HETATM10275 H2 HOH B1055 -22.861 9.597 -25.357 1.00 0.00 H +HETATM10276 H2 HOH B1055 52.624 -17.101 31.515 1.00 0.00 H +HETATM10277 O HOH B1056 -23.216 -1.725 -23.105 1.00 0.00 O +HETATM10278 O HOH B1056 40.267 -11.980 17.216 1.00 0.00 O +HETATM10279 H1 HOH B1056 -24.101 -1.405 -23.279 1.00 0.00 H +HETATM10280 H1 HOH B1056 40.178 -11.044 17.395 1.00 0.00 H +HETATM10281 H2 HOH B1056 -23.337 -2.640 -22.850 1.00 0.00 H +HETATM10282 H2 HOH B1056 41.208 -12.146 17.271 1.00 0.00 H +HETATM10283 O HOH B1057 -22.292 8.148 -39.637 1.00 0.00 O +HETATM10284 O HOH B1057 39.207 -14.892 31.578 1.00 0.00 O +HETATM10285 H1 HOH B1057 -22.724 8.589 -40.368 1.00 0.00 H +HETATM10286 H1 HOH B1057 39.915 -14.439 31.119 1.00 0.00 H +HETATM10287 H2 HOH B1057 -21.905 8.858 -39.124 1.00 0.00 H +HETATM10288 H2 HOH B1057 38.475 -14.275 31.559 1.00 0.00 H +HETATM10289 O HOH B1058 -6.913 -0.571 -36.212 1.00 0.00 O +HETATM10290 O HOH B1058 37.338 -15.627 34.217 1.00 0.00 O +HETATM10291 H1 HOH B1058 -7.801 -0.916 -36.118 1.00 0.00 H +HETATM10292 H1 HOH B1058 36.896 -16.073 33.494 1.00 0.00 H +HETATM10293 H2 HOH B1058 -6.651 -0.822 -37.098 1.00 0.00 H +HETATM10294 H2 HOH B1058 36.709 -14.969 34.513 1.00 0.00 H +HETATM10295 O HOH B1059 1.130 5.169 -14.359 1.00 0.00 O +HETATM10296 O HOH B1059 39.414 -17.047 22.396 1.00 0.00 O +HETATM10297 H1 HOH B1059 1.978 4.730 -14.435 1.00 0.00 H +HETATM10298 H1 HOH B1059 40.368 -16.970 22.429 1.00 0.00 H +HETATM10299 H2 HOH B1059 0.672 4.947 -15.170 1.00 0.00 H +HETATM10300 H2 HOH B1059 39.131 -16.302 21.866 1.00 0.00 H +HETATM10301 O HOH B1060 2.303 -2.622 -29.586 1.00 0.00 O +HETATM10302 O HOH B1060 51.865 -17.593 23.891 1.00 0.00 O +HETATM10303 H1 HOH B1060 1.907 -2.402 -28.742 1.00 0.00 H +HETATM10304 H1 HOH B1060 52.126 -18.469 23.608 1.00 0.00 H +HETATM10305 H2 HOH B1060 2.440 -3.569 -29.546 1.00 0.00 H +HETATM10306 H2 HOH B1060 52.685 -17.166 24.137 1.00 0.00 H +HETATM10307 O HOH B1061 -4.440 3.361 -37.693 1.00 0.00 O +HETATM10308 O HOH B1061 52.237 -2.095 30.210 1.00 0.00 O +HETATM10309 H1 HOH B1061 -4.913 2.529 -37.676 1.00 0.00 H +HETATM10310 H1 HOH B1061 52.357 -2.685 29.466 1.00 0.00 H +HETATM10311 H2 HOH B1061 -3.526 3.120 -37.542 1.00 0.00 H +HETATM10312 H2 HOH B1061 53.075 -1.642 30.294 1.00 0.00 H +HETATM10313 O HOH B1062 -1.328 1.440 -29.654 1.00 0.00 O +HETATM10314 O HOH B1062 36.661 5.418 30.826 1.00 0.00 O +HETATM10315 H1 HOH B1062 -1.803 1.424 -30.485 1.00 0.00 H +HETATM10316 H1 HOH B1062 35.837 5.054 31.148 1.00 0.00 H +HETATM10317 H2 HOH B1062 -0.420 1.254 -29.893 1.00 0.00 H +HETATM10318 H2 HOH B1062 36.859 4.906 30.042 1.00 0.00 H +HETATM10319 O HOH B1063 -2.846 6.838 -39.211 1.00 0.00 O +HETATM10320 O HOH B1063 37.708 8.148 20.363 1.00 0.00 O +HETATM10321 H1 HOH B1063 -2.539 6.517 -40.059 1.00 0.00 H +HETATM10322 H1 HOH B1063 37.276 8.589 19.632 1.00 0.00 H +HETATM10323 H2 HOH B1063 -2.571 7.755 -39.188 1.00 0.00 H +HETATM10324 H2 HOH B1063 38.095 8.858 20.876 1.00 0.00 H +HETATM10325 O HOH B1064 -1.806 2.997 -36.896 1.00 0.00 O +HETATM10326 O HOH B1064 38.681 6.582 32.427 1.00 0.00 O +HETATM10327 H1 HOH B1064 -1.858 2.213 -36.349 1.00 0.00 H +HETATM10328 H1 HOH B1064 38.040 6.108 31.898 1.00 0.00 H +HETATM10329 H2 HOH B1064 -0.888 3.044 -37.163 1.00 0.00 H +HETATM10330 H2 HOH B1064 38.744 7.443 32.014 1.00 0.00 H +HETATM10331 O HOH B1065 -21.636 3.056 -21.441 1.00 0.00 O +HETATM10332 O HOH B1065 47.423 -16.005 32.321 1.00 0.00 O +HETATM10333 H1 HOH B1065 -21.483 3.425 -22.310 1.00 0.00 H +HETATM10334 H1 HOH B1065 46.686 -15.799 32.897 1.00 0.00 H +HETATM10335 H2 HOH B1065 -21.825 3.814 -20.888 1.00 0.00 H +HETATM10336 H2 HOH B1065 48.125 -15.424 32.613 1.00 0.00 H +HETATM10337 O HOH B1066 0.857 -16.939 -30.735 1.00 0.00 O +HETATM10338 O HOH B1066 51.089 3.276 19.891 1.00 0.00 O +HETATM10339 H1 HOH B1066 0.484 -17.546 -31.374 1.00 0.00 H +HETATM10340 H1 HOH B1066 51.572 3.094 19.085 1.00 0.00 H +HETATM10341 H2 HOH B1066 1.713 -16.707 -31.095 1.00 0.00 H +HETATM10342 H2 HOH B1066 50.994 2.421 20.311 1.00 0.00 H +HETATM10343 O HOH B1067 -21.319 6.582 -27.573 1.00 0.00 O +HETATM10344 O HOH B1067 49.139 7.733 32.218 1.00 0.00 O +HETATM10345 H1 HOH B1067 -21.960 6.108 -28.102 1.00 0.00 H +HETATM10346 H1 HOH B1067 50.075 7.664 32.405 1.00 0.00 H +HETATM10347 H2 HOH B1067 -21.256 7.443 -27.986 1.00 0.00 H +HETATM10348 H2 HOH B1067 48.892 6.864 31.902 1.00 0.00 H +HETATM10349 O HOH B1068 -0.260 1.640 -39.410 1.00 0.00 O +HETATM10350 O HOH B1068 51.675 -15.622 32.626 1.00 0.00 O +HETATM10351 H1 HOH B1068 0.385 2.263 -39.076 1.00 0.00 H +HETATM10352 H1 HOH B1068 51.709 -15.676 33.581 1.00 0.00 H +HETATM10353 H2 HOH B1068 0.065 1.399 -40.277 1.00 0.00 H +HETATM10354 H2 HOH B1068 51.081 -14.892 32.449 1.00 0.00 H +HETATM10355 O HOH B1069 0.951 -3.666 -39.415 1.00 0.00 O +HETATM10356 O HOH B1069 38.508 7.277 29.122 1.00 0.00 O +HETATM10357 H1 HOH B1069 1.058 -4.322 -40.104 1.00 0.00 H +HETATM10358 H1 HOH B1069 37.652 6.852 29.070 1.00 0.00 H +HETATM10359 H2 HOH B1069 0.117 -3.888 -39.000 1.00 0.00 H +HETATM10360 H2 HOH B1069 38.896 7.144 28.258 1.00 0.00 H +HETATM10361 O HOH B1070 -23.164 4.193 -14.169 1.00 0.00 O +HETATM10362 O HOH B1070 35.799 5.686 20.497 1.00 0.00 O +HETATM10363 H1 HOH B1070 -23.620 3.403 -13.880 1.00 0.00 H +HETATM10364 H1 HOH B1070 36.231 5.144 19.836 1.00 0.00 H +HETATM10365 H2 HOH B1070 -22.253 3.919 -14.277 1.00 0.00 H +HETATM10366 H2 HOH B1070 36.472 6.307 20.775 1.00 0.00 H +HETATM10367 O HOH B1071 1.301 0.704 -19.895 1.00 0.00 O +HETATM10368 O HOH B1071 36.549 9.773 26.803 1.00 0.00 O +HETATM10369 H1 HOH B1071 1.566 1.507 -20.343 1.00 0.00 H +HETATM10370 H1 HOH B1071 37.047 9.212 26.207 1.00 0.00 H +HETATM10371 H2 HOH B1071 0.656 0.305 -20.478 1.00 0.00 H +HETATM10372 H2 HOH B1071 35.706 9.897 26.367 1.00 0.00 H +HETATM10373 O HOH B1072 3.700 -5.143 -29.020 1.00 0.00 O +HETATM10374 O HOH B1072 35.757 -19.907 22.999 1.00 0.00 O +HETATM10375 H1 HOH B1072 3.956 -6.032 -29.264 1.00 0.00 H +HETATM10376 H1 HOH B1072 35.762 -19.979 22.044 1.00 0.00 H +HETATM10377 H2 HOH B1072 4.334 -4.580 -29.466 1.00 0.00 H +HETATM10378 H2 HOH B1072 36.302 -20.635 23.297 1.00 0.00 H +HETATM10379 O HOH B1073 -2.875 -2.509 -34.154 1.00 0.00 O +HETATM10380 O HOH B1073 36.179 2.847 25.241 1.00 0.00 O +HETATM10381 H1 HOH B1073 -3.685 -2.221 -33.733 1.00 0.00 H +HETATM10382 H1 HOH B1073 35.814 3.252 24.455 1.00 0.00 H +HETATM10383 H2 HOH B1073 -3.165 -3.016 -34.912 1.00 0.00 H +HETATM10384 H2 HOH B1073 35.485 2.925 25.896 1.00 0.00 H +HETATM10385 O HOH B1074 -3.063 1.112 -32.238 1.00 0.00 O +HETATM10386 O HOH B1074 39.424 -17.546 18.391 1.00 0.00 O +HETATM10387 H1 HOH B1074 -4.000 1.195 -32.061 1.00 0.00 H +HETATM10388 H1 HOH B1074 38.787 -17.088 17.842 1.00 0.00 H +HETATM10389 H2 HOH B1074 -3.016 0.736 -33.117 1.00 0.00 H +HETATM10390 H2 HOH B1074 38.897 -18.132 18.933 1.00 0.00 H +HETATM10391 O HOH B1075 -4.431 5.777 -14.765 1.00 0.00 O +HETATM10392 O HOH B1075 38.332 0.975 17.390 1.00 0.00 O +HETATM10393 H1 HOH B1075 -5.317 6.133 -14.828 1.00 0.00 H +HETATM10394 H1 HOH B1075 37.491 1.433 17.399 1.00 0.00 H +HETATM10395 H2 HOH B1075 -3.990 6.089 -15.555 1.00 0.00 H +HETATM10396 H2 HOH B1075 38.518 0.835 16.461 1.00 0.00 H +HETATM10397 O HOH B1076 -1.604 -0.874 -25.766 1.00 0.00 O +HETATM10398 O HOH B1076 36.497 -13.969 17.760 1.00 0.00 O +HETATM10399 H1 HOH B1076 -2.071 -0.123 -26.134 1.00 0.00 H +HETATM10400 H1 HOH B1076 36.826 -13.515 16.984 1.00 0.00 H +HETATM10401 H2 HOH B1076 -0.946 -0.487 -25.188 1.00 0.00 H +HETATM10402 H2 HOH B1076 37.241 -13.988 18.361 1.00 0.00 H +HETATM10403 O HOH B1077 -4.659 1.354 -35.554 1.00 0.00 O +HETATM10404 O HOH B1077 39.749 23.489 -29.384 1.00 0.00 O +HETATM10405 H1 HOH B1077 -5.254 0.686 -35.895 1.00 0.00 H +HETATM10406 H1 HOH B1077 39.649 24.238 -28.797 1.00 0.00 H +HETATM10407 H2 HOH B1077 -3.861 0.874 -35.335 1.00 0.00 H +HETATM10408 H2 HOH B1077 40.294 22.872 -28.896 1.00 0.00 H +HETATM10409 O HOH B1078 -0.668 -2.438 -32.632 1.00 0.00 O +HETATM10410 O HOH B1078 42.592 37.088 -39.012 1.00 0.00 O +HETATM10411 H1 HOH B1078 -0.219 -3.252 -32.859 1.00 0.00 H +HETATM10412 H1 HOH B1078 41.887 36.531 -38.682 1.00 0.00 H +HETATM10413 H2 HOH B1078 -1.419 -2.406 -33.225 1.00 0.00 H +HETATM10414 H2 HOH B1078 42.617 37.827 -38.404 1.00 0.00 H +HETATM10415 O HOH B1079 3.099 5.650 -36.638 1.00 0.00 O +HETATM10416 O HOH B1079 42.339 28.524 -21.675 1.00 0.00 O +HETATM10417 H1 HOH B1079 3.386 4.747 -36.508 1.00 0.00 H +HETATM10418 H1 HOH B1079 42.012 29.179 -21.057 1.00 0.00 H +HETATM10419 H2 HOH B1079 3.024 5.744 -37.588 1.00 0.00 H +HETATM10420 H2 HOH B1079 43.281 28.687 -21.720 1.00 0.00 H +HETATM10421 O HOH B1080 2.782 5.037 -24.284 1.00 0.00 O +HETATM10422 O HOH B1080 47.513 21.782 -31.064 1.00 0.00 O +HETATM10423 H1 HOH B1080 2.859 4.405 -24.998 1.00 0.00 H +HETATM10424 H1 HOH B1080 46.918 21.059 -30.865 1.00 0.00 H +HETATM10425 H2 HOH B1080 3.571 5.574 -24.352 1.00 0.00 H +HETATM10426 H2 HOH B1080 48.385 21.390 -31.036 1.00 0.00 H +HETATM10427 O HOH B1081 4.626 -4.936 -25.761 1.00 0.00 O +HETATM10428 O HOH B1081 41.507 16.783 -34.444 1.00 0.00 O +HETATM10429 H1 HOH B1081 4.296 -5.142 -24.887 1.00 0.00 H +HETATM10430 H1 HOH B1081 41.042 15.986 -34.697 1.00 0.00 H +HETATM10431 H2 HOH B1081 4.186 -5.561 -26.337 1.00 0.00 H +HETATM10432 H2 HOH B1081 41.531 17.310 -35.243 1.00 0.00 H +HETATM10433 O HOH B1082 -7.347 2.524 -25.476 1.00 0.00 O +HETATM10434 O HOH B1082 50.733 27.642 -27.540 1.00 0.00 O +HETATM10435 H1 HOH B1082 -7.491 1.829 -26.119 1.00 0.00 H +HETATM10436 H1 HOH B1082 49.922 27.460 -28.015 1.00 0.00 H +HETATM10437 H2 HOH B1082 -7.596 3.328 -25.931 1.00 0.00 H +HETATM10438 H2 HOH B1082 51.418 27.586 -28.207 1.00 0.00 H +HETATM10439 O HOH B1083 1.144 -18.045 -40.871 1.00 0.00 O +HETATM10440 O HOH B1083 36.264 23.887 -34.609 1.00 0.00 O +HETATM10441 H1 HOH B1083 0.325 -17.552 -40.916 1.00 0.00 H +HETATM10442 H1 HOH B1083 35.441 24.207 -34.981 1.00 0.00 H +HETATM10443 H2 HOH B1083 0.907 -18.867 -40.442 1.00 0.00 H +HETATM10444 H2 HOH B1083 36.537 23.186 -35.200 1.00 0.00 H +HETATM10445 O HOH B1084 3.466 -3.708 -38.184 1.00 0.00 O +HETATM10446 O HOH B1084 44.692 18.496 -25.319 1.00 0.00 O +HETATM10447 H1 HOH B1084 2.793 -3.741 -38.864 1.00 0.00 H +HETATM10448 H1 HOH B1084 44.086 18.063 -24.717 1.00 0.00 H +HETATM10449 H2 HOH B1084 3.855 -2.837 -38.273 1.00 0.00 H +HETATM10450 H2 HOH B1084 45.022 17.790 -25.875 1.00 0.00 H +HETATM10451 O HOH B1085 -6.210 -8.738 -25.014 1.00 0.00 O +HETATM10452 O HOH B1085 46.854 21.162 -37.441 1.00 0.00 O +HETATM10453 H1 HOH B1085 -6.259 -8.497 -24.089 1.00 0.00 H +HETATM10454 H1 HOH B1085 46.270 21.612 -36.831 1.00 0.00 H +HETATM10455 H2 HOH B1085 -5.344 -8.441 -25.293 1.00 0.00 H +HETATM10456 H2 HOH B1085 47.307 20.511 -36.905 1.00 0.00 H +HETATM10457 O HOH B1086 -12.577 -16.005 -27.679 1.00 0.00 O +HETATM10458 O HOH B1086 41.243 23.500 -34.195 1.00 0.00 O +HETATM10459 H1 HOH B1086 -13.314 -15.799 -27.103 1.00 0.00 H +HETATM10460 H1 HOH B1086 41.393 23.531 -33.250 1.00 0.00 H +HETATM10461 H2 HOH B1086 -11.875 -15.424 -27.387 1.00 0.00 H +HETATM10462 H2 HOH B1086 40.382 23.900 -34.315 1.00 0.00 H +HETATM10463 O HOH B1087 0.256 9.527 -39.880 1.00 0.00 O +HETATM10464 O HOH B1087 48.559 35.366 -28.947 1.00 0.00 O +HETATM10465 H1 HOH B1087 -0.691 9.414 -39.804 1.00 0.00 H +HETATM10466 H1 HOH B1087 49.492 35.174 -29.036 1.00 0.00 H +HETATM10467 H2 HOH B1087 0.610 9.118 -39.090 1.00 0.00 H +HETATM10468 H2 HOH B1087 48.152 34.935 -29.698 1.00 0.00 H +HETATM10469 O HOH B1088 -0.217 8.283 -34.474 1.00 0.00 O +HETATM10470 O HOH B1088 46.313 25.798 -36.480 1.00 0.00 O +HETATM10471 H1 HOH B1088 0.615 7.810 -34.459 1.00 0.00 H +HETATM10472 H1 HOH B1088 46.762 26.639 -36.396 1.00 0.00 H +HETATM10473 H2 HOH B1088 -0.848 7.670 -34.097 1.00 0.00 H +HETATM10474 H2 HOH B1088 45.505 25.907 -35.978 1.00 0.00 H +HETATM10475 O HOH B1089 3.258 8.157 -35.559 1.00 0.00 O +HETATM10476 O HOH B1089 38.017 30.584 -39.299 1.00 0.00 O +HETATM10477 H1 HOH B1089 3.195 7.205 -35.640 1.00 0.00 H +HETATM10478 H1 HOH B1089 38.810 31.120 -39.298 1.00 0.00 H +HETATM10479 H2 HOH B1089 3.183 8.322 -34.619 1.00 0.00 H +HETATM10480 H2 HOH B1089 38.301 29.734 -38.963 1.00 0.00 H +HETATM10481 O HOH B1090 2.346 3.051 -26.028 1.00 0.00 O +HETATM10482 O HOH B1090 45.283 33.817 -12.959 1.00 0.00 O +HETATM10483 H1 HOH B1090 2.675 3.344 -26.878 1.00 0.00 H +HETATM10484 H1 HOH B1090 44.676 34.408 -13.404 1.00 0.00 H +HETATM10485 H2 HOH B1090 2.069 2.147 -26.176 1.00 0.00 H +HETATM10486 H2 HOH B1090 46.151 34.161 -13.170 1.00 0.00 H +HETATM10487 O HOH B1091 4.271 3.231 -41.013 1.00 0.00 O +HETATM10488 O HOH B1091 49.158 24.492 -42.610 1.00 0.00 O +HETATM10489 H1 HOH B1091 5.175 3.536 -40.945 1.00 0.00 H +HETATM10490 H1 HOH B1091 48.529 23.791 -42.439 1.00 0.00 H +HETATM10491 H2 HOH B1091 3.858 3.838 -41.627 1.00 0.00 H +HETATM10492 H2 HOH B1091 48.706 25.077 -43.218 1.00 0.00 H +HETATM10493 O HOH B1092 -6.270 9.148 -29.296 1.00 0.00 O +HETATM10494 O HOH B1092 40.060 38.600 -16.911 1.00 0.00 O +HETATM10495 H1 HOH B1092 -5.547 9.771 -29.228 1.00 0.00 H +HETATM10496 H1 HOH B1092 40.526 37.923 -17.402 1.00 0.00 H +HETATM10497 H2 HOH B1092 -5.851 8.317 -29.518 1.00 0.00 H +HETATM10498 H2 HOH B1092 39.412 38.941 -17.528 1.00 0.00 H +HETATM10499 O HOH B1093 -23.489 -4.293 -22.149 1.00 0.00 O +HETATM10500 O HOH B1093 47.388 32.932 -34.602 1.00 0.00 O +HETATM10501 H1 HOH B1093 -23.352 -4.539 -21.234 1.00 0.00 H +HETATM10502 H1 HOH B1093 47.318 33.696 -35.173 1.00 0.00 H +HETATM10503 H2 HOH B1093 -24.329 -4.690 -22.381 1.00 0.00 H +HETATM10504 H2 HOH B1093 47.704 32.232 -35.174 1.00 0.00 H +HETATM10505 O HOH B1094 5.340 6.849 -24.993 1.00 0.00 O +HETATM10506 O HOH B1094 50.159 35.863 -41.254 1.00 0.00 O +HETATM10507 H1 HOH B1094 5.179 7.313 -25.815 1.00 0.00 H +HETATM10508 H1 HOH B1094 50.783 35.857 -41.980 1.00 0.00 H +HETATM10509 H2 HOH B1094 4.892 7.373 -24.330 1.00 0.00 H +HETATM10510 H2 HOH B1094 50.600 35.378 -40.556 1.00 0.00 H +HETATM10511 O HOH B1095 -17.238 3.444 -25.628 1.00 0.00 O +HETATM10512 O HOH B1095 37.217 17.682 -38.007 1.00 0.00 O +HETATM10513 H1 HOH B1095 -17.412 4.256 -26.102 1.00 0.00 H +HETATM10514 H1 HOH B1095 37.541 16.894 -38.442 1.00 0.00 H +HETATM10515 H2 HOH B1095 -16.889 2.848 -26.291 1.00 0.00 H +HETATM10516 H2 HOH B1095 38.003 18.108 -37.664 1.00 0.00 H +HETATM10517 O HOH B1096 -19.559 0.419 -22.811 1.00 0.00 O +HETATM10518 O HOH B1096 40.006 11.509 -26.507 1.00 0.00 O +HETATM10519 H1 HOH B1096 -19.473 1.347 -22.593 1.00 0.00 H +HETATM10520 H1 HOH B1096 39.075 11.646 -26.681 1.00 0.00 H +HETATM10521 H2 HOH B1096 -19.485 -0.033 -21.971 1.00 0.00 H +HETATM10522 H2 HOH B1096 40.396 11.385 -27.372 1.00 0.00 H +HETATM10523 O HOH B1097 0.931 5.824 -31.372 1.00 0.00 O +HETATM10524 O HOH B1097 52.606 24.195 -14.760 1.00 0.00 O +HETATM10525 H1 HOH B1097 0.680 5.411 -32.198 1.00 0.00 H +HETATM10526 H1 HOH B1097 53.448 23.797 -14.539 1.00 0.00 H +HETATM10527 H2 HOH B1097 0.305 6.540 -31.262 1.00 0.00 H +HETATM10528 H2 HOH B1097 52.769 24.660 -15.581 1.00 0.00 H +HETATM10529 O HOH B1098 -8.911 3.276 -40.109 1.00 0.00 O +HETATM10530 O HOH B1098 46.647 11.995 -24.999 1.00 0.00 O +HETATM10531 H1 HOH B1098 -8.428 3.094 -40.915 1.00 0.00 H +HETATM10532 H1 HOH B1098 46.385 12.916 -25.006 1.00 0.00 H +HETATM10533 H2 HOH B1098 -9.006 2.421 -39.689 1.00 0.00 H +HETATM10534 H2 HOH B1098 47.320 11.942 -24.321 1.00 0.00 H +HETATM10535 O HOH B1099 -10.861 7.733 -27.782 1.00 0.00 O +HETATM10536 O HOH B1099 50.783 10.494 -34.273 1.00 0.00 O +HETATM10537 H1 HOH B1099 -9.925 7.664 -27.595 1.00 0.00 H +HETATM10538 H1 HOH B1099 50.393 11.242 -34.725 1.00 0.00 H +HETATM10539 H2 HOH B1099 -11.108 6.864 -28.098 1.00 0.00 H +HETATM10540 H2 HOH B1099 50.718 9.774 -34.900 1.00 0.00 H +HETATM10541 O HOH B1100 0.795 4.973 -41.334 1.00 0.00 O +HETATM10542 O HOH B1100 51.047 23.849 -30.050 1.00 0.00 O +HETATM10543 H1 HOH B1100 -0.116 4.682 -41.318 1.00 0.00 H +HETATM10544 H1 HOH B1100 50.438 23.795 -29.313 1.00 0.00 H +HETATM10545 H2 HOH B1100 1.016 5.019 -42.264 1.00 0.00 H +HETATM10546 H2 HOH B1100 50.496 24.070 -30.801 1.00 0.00 H +HETATM10547 O HOH B1101 -3.218 6.980 -36.597 1.00 0.00 O +HETATM10548 O HOH B1101 42.503 36.740 -33.387 1.00 0.00 O +HETATM10549 H1 HOH B1101 -2.953 6.753 -37.488 1.00 0.00 H +HETATM10550 H1 HOH B1101 42.720 37.623 -33.089 1.00 0.00 H +HETATM10551 H2 HOH B1101 -2.836 7.844 -36.445 1.00 0.00 H +HETATM10552 H2 HOH B1101 42.645 36.764 -34.333 1.00 0.00 H +HETATM10553 O HOH B1102 -7.318 6.675 -14.940 1.00 0.00 O +HETATM10554 O HOH B1102 47.905 18.890 -16.185 1.00 0.00 O +HETATM10555 H1 HOH B1102 -7.979 6.923 -14.294 1.00 0.00 H +HETATM10556 H1 HOH B1102 47.504 19.641 -16.621 1.00 0.00 H +HETATM10557 H2 HOH B1102 -7.820 6.308 -15.668 1.00 0.00 H +HETATM10558 H2 HOH B1102 48.614 19.266 -15.663 1.00 0.00 H +HETATM10559 O HOH B1103 -8.325 -15.622 -27.374 1.00 0.00 O +HETATM10560 O HOH B1103 43.982 16.198 -39.643 1.00 0.00 O +HETATM10561 H1 HOH B1103 -8.291 -15.676 -26.419 1.00 0.00 H +HETATM10562 H1 HOH B1103 44.646 16.720 -40.093 1.00 0.00 H +HETATM10563 H2 HOH B1103 -8.919 -14.892 -27.551 1.00 0.00 H +HETATM10564 H2 HOH B1103 43.616 16.791 -38.986 1.00 0.00 H +HETATM10565 O HOH B1104 -21.492 7.277 -30.878 1.00 0.00 O +HETATM10566 O HOH B1104 43.422 23.584 -36.053 1.00 0.00 O +HETATM10567 H1 HOH B1104 -22.348 6.852 -30.930 1.00 0.00 H +HETATM10568 H1 HOH B1104 42.787 23.323 -35.386 1.00 0.00 H +HETATM10569 H2 HOH B1104 -21.104 7.144 -31.742 1.00 0.00 H +HETATM10570 H2 HOH B1104 43.993 22.822 -36.152 1.00 0.00 H +HETATM10571 O HOH B1105 4.320 -0.985 -39.283 1.00 0.00 O +HETATM10572 O HOH B1105 44.714 12.621 -30.844 1.00 0.00 O +HETATM10573 H1 HOH B1105 5.188 -1.363 -39.428 1.00 0.00 H +HETATM10574 H1 HOH B1105 44.894 13.077 -31.666 1.00 0.00 H +HETATM10575 H2 HOH B1105 3.790 -1.318 -40.007 1.00 0.00 H +HETATM10576 H2 HOH B1105 45.401 12.920 -30.247 1.00 0.00 H +HETATM10577 O HOH B1106 2.948 -1.296 -41.603 1.00 0.00 O +HETATM10578 O HOH B1106 51.479 23.807 -34.134 1.00 0.00 O +HETATM10579 H1 HOH B1106 3.441 -1.011 -42.373 1.00 0.00 H +HETATM10580 H1 HOH B1106 50.793 24.380 -34.476 1.00 0.00 H +HETATM10581 H2 HOH B1106 2.975 -2.252 -41.641 1.00 0.00 H +HETATM10582 H2 HOH B1106 51.030 22.985 -33.937 1.00 0.00 H +HETATM10583 O HOH B1107 -24.201 5.686 -39.503 1.00 0.00 O +HETATM10584 O HOH B1107 43.277 27.115 -30.643 1.00 0.00 O +HETATM10585 H1 HOH B1107 -23.769 5.144 -40.164 1.00 0.00 H +HETATM10586 H1 HOH B1107 42.761 27.708 -30.096 1.00 0.00 H +HETATM10587 H2 HOH B1107 -23.528 6.307 -39.225 1.00 0.00 H +HETATM10588 H2 HOH B1107 43.242 26.275 -30.185 1.00 0.00 H +HETATM10589 O HOH B1108 -2.465 0.079 -34.859 1.00 0.00 O +HETATM10590 O HOH B1108 46.038 35.698 -16.350 1.00 0.00 O +HETATM10591 H1 HOH B1108 -2.580 -0.865 -34.756 1.00 0.00 H +HETATM10592 H1 HOH B1108 46.030 36.097 -17.220 1.00 0.00 H +HETATM10593 H2 HOH B1108 -1.960 0.173 -35.666 1.00 0.00 H +HETATM10594 H2 HOH B1108 45.244 36.027 -15.928 1.00 0.00 H +HETATM10595 O HOH B1109 -3.551 5.596 -31.599 1.00 0.00 O +HETATM10596 O HOH B1109 46.820 36.111 -41.587 1.00 0.00 O +HETATM10597 H1 HOH B1109 -3.768 5.759 -32.517 1.00 0.00 H +HETATM10598 H1 HOH B1109 46.879 37.061 -41.485 1.00 0.00 H +HETATM10599 H2 HOH B1109 -3.576 6.460 -31.189 1.00 0.00 H +HETATM10600 H2 HOH B1109 47.267 35.759 -40.818 1.00 0.00 H +HETATM10601 O HOH B1110 2.985 -19.006 -36.878 1.00 0.00 O +HETATM10602 O HOH B1110 40.315 13.425 -30.798 1.00 0.00 O +HETATM10603 H1 HOH B1110 3.259 -18.523 -37.658 1.00 0.00 H +HETATM10604 H1 HOH B1110 39.462 13.764 -31.072 1.00 0.00 H +HETATM10605 H2 HOH B1110 3.642 -19.695 -36.779 1.00 0.00 H +HETATM10606 H2 HOH B1110 40.859 14.205 -30.691 1.00 0.00 H +HETATM10607 O HOH B1111 -5.879 0.707 -31.805 1.00 0.00 O +HETATM10608 O HOH B1111 48.775 22.133 -16.087 1.00 0.00 O +HETATM10609 H1 HOH B1111 -6.082 0.077 -32.496 1.00 0.00 H +HETATM10610 H1 HOH B1111 49.202 21.861 -16.900 1.00 0.00 H +HETATM10611 H2 HOH B1111 -6.501 1.421 -31.940 1.00 0.00 H +HETATM10612 H2 HOH B1111 49.490 22.218 -15.457 1.00 0.00 H +HETATM10613 O HOH B1112 3.221 8.737 -32.707 1.00 0.00 O +HETATM10614 O HOH B1112 46.994 30.631 -30.165 1.00 0.00 O +HETATM10615 H1 HOH B1112 3.080 9.185 -31.873 1.00 0.00 H +HETATM10616 H1 HOH B1112 46.973 31.400 -30.736 1.00 0.00 H +HETATM10617 H2 HOH B1112 4.130 8.441 -32.671 1.00 0.00 H +HETATM10618 H2 HOH B1112 47.915 30.372 -30.146 1.00 0.00 H +HETATM10619 O HOH B1113 -14.474 8.138 -25.577 1.00 0.00 O +HETATM10620 O HOH B1113 51.199 14.316 -19.937 1.00 0.00 O +HETATM10621 H1 HOH B1113 -13.824 7.437 -25.624 1.00 0.00 H +HETATM10622 H1 HOH B1113 51.751 14.957 -20.385 1.00 0.00 H +HETATM10623 H2 HOH B1113 -15.311 7.701 -25.735 1.00 0.00 H +HETATM10624 H2 HOH B1113 50.895 13.733 -20.632 1.00 0.00 H +HETATM10625 O HOH B1114 -23.749 4.899 -23.319 1.00 0.00 O +HETATM10626 O HOH B1114 50.161 29.340 -35.338 1.00 0.00 O +HETATM10627 H1 HOH B1114 -22.821 4.682 -23.232 1.00 0.00 H +HETATM10628 H1 HOH B1114 49.649 28.775 -34.760 1.00 0.00 H +HETATM10629 H2 HOH B1114 -23.781 5.530 -24.037 1.00 0.00 H +HETATM10630 H2 HOH B1114 49.535 29.994 -35.650 1.00 0.00 H +HETATM10631 O HOH B1115 -12.102 -3.761 -14.369 1.00 0.00 O +HETATM10632 O HOH B1115 40.545 23.894 -37.091 1.00 0.00 O +HETATM10633 H1 HOH B1115 -11.421 -3.089 -14.339 1.00 0.00 H +HETATM10634 H1 HOH B1115 40.871 23.095 -36.676 1.00 0.00 H +HETATM10635 H2 HOH B1115 -11.918 -4.254 -15.169 1.00 0.00 H +HETATM10636 H2 HOH B1115 40.024 24.322 -36.412 1.00 0.00 H +HETATM10637 O HOH B1116 5.133 -10.577 -39.206 1.00 0.00 O +HETATM10638 O HOH B1116 47.570 14.745 -24.714 1.00 0.00 O +HETATM10639 H1 HOH B1116 4.865 -10.745 -40.109 1.00 0.00 H +HETATM10640 H1 HOH B1116 48.439 15.131 -24.821 1.00 0.00 H +HETATM10641 H2 HOH B1116 5.967 -11.037 -39.113 1.00 0.00 H +HETATM10642 H2 HOH B1116 47.394 14.806 -23.775 1.00 0.00 H +HETATM10643 O HOH B1117 0.568 8.366 -30.251 1.00 0.00 O +HETATM10644 O HOH B1117 38.628 33.535 -38.152 1.00 0.00 O +HETATM10645 H1 HOH B1117 1.296 7.880 -29.864 1.00 0.00 H +HETATM10646 H1 HOH B1117 38.188 32.945 -37.540 1.00 0.00 H +HETATM10647 H2 HOH B1117 0.978 9.126 -30.663 1.00 0.00 H +HETATM10648 H2 HOH B1117 39.419 33.064 -38.414 1.00 0.00 H +HETATM10649 O HOH B1118 1.889 0.390 -26.612 1.00 0.00 O +HETATM10650 O HOH B1118 45.019 15.812 -29.585 1.00 0.00 O +HETATM10651 H1 HOH B1118 1.588 -0.450 -26.958 1.00 0.00 H +HETATM10652 H1 HOH B1118 44.096 15.635 -29.404 1.00 0.00 H +HETATM10653 H2 HOH B1118 2.780 0.218 -26.307 1.00 0.00 H +HETATM10654 H2 HOH B1118 45.173 15.424 -30.446 1.00 0.00 H +HETATM10655 O HOH B1119 -23.451 9.773 -33.197 1.00 0.00 O +HETATM10656 O HOH B1119 42.087 28.861 -28.934 1.00 0.00 O +HETATM10657 H1 HOH B1119 -22.953 9.212 -33.793 1.00 0.00 H +HETATM10658 H1 HOH B1119 41.425 28.770 -28.249 1.00 0.00 H +HETATM10659 H2 HOH B1119 -24.294 9.897 -33.633 1.00 0.00 H +HETATM10660 H2 HOH B1119 42.718 29.485 -28.576 1.00 0.00 H +HETATM10661 O HOH B1120 -24.243 -19.907 -37.001 1.00 0.00 O +HETATM10662 O HOH B1120 48.355 14.556 -30.110 1.00 0.00 O +HETATM10663 H1 HOH B1120 -24.238 -19.979 -37.956 1.00 0.00 H +HETATM10664 H1 HOH B1120 49.184 14.090 -30.222 1.00 0.00 H +HETATM10665 H2 HOH B1120 -23.698 -20.635 -36.703 1.00 0.00 H +HETATM10666 H2 HOH B1120 47.998 14.215 -29.289 1.00 0.00 H +HETATM10667 O HOH B1121 -4.266 6.128 -34.188 1.00 0.00 O +HETATM10668 O HOH B1121 46.547 25.329 -31.244 1.00 0.00 O +HETATM10669 H1 HOH B1121 -3.989 6.183 -35.102 1.00 0.00 H +HETATM10670 H1 HOH B1121 45.699 24.922 -31.420 1.00 0.00 H +HETATM10671 H2 HOH B1121 -4.493 7.027 -33.951 1.00 0.00 H +HETATM10672 H2 HOH B1121 46.357 26.266 -31.189 1.00 0.00 H +HETATM10673 O HOH B1122 -0.734 8.998 -15.771 1.00 0.00 O +HETATM10674 O HOH B1122 46.906 18.466 -33.795 1.00 0.00 O +HETATM10675 H1 HOH B1122 -0.509 8.470 -15.005 1.00 0.00 H +HETATM10676 H1 HOH B1122 46.969 17.757 -33.154 1.00 0.00 H +HETATM10677 H2 HOH B1122 -0.657 9.903 -15.469 1.00 0.00 H +HETATM10678 H2 HOH B1122 46.301 19.093 -33.401 1.00 0.00 H +HETATM10679 O HOH B1123 -6.569 -18.688 -41.130 1.00 0.00 O +HETATM10680 O HOH B1123 43.005 38.626 -41.465 1.00 0.00 O +HETATM10681 H1 HOH B1123 -6.554 -18.878 -40.192 1.00 0.00 H +HETATM10682 H1 HOH B1123 42.309 38.101 -41.860 1.00 0.00 H +HETATM10683 H2 HOH B1123 -6.376 -19.528 -41.548 1.00 0.00 H +HETATM10684 H2 HOH B1123 42.915 38.474 -40.524 1.00 0.00 H +HETATM10685 O HOH B1124 -3.087 1.255 -39.942 1.00 0.00 O +HETATM10686 O HOH B1124 51.318 28.421 -38.596 1.00 0.00 O +HETATM10687 H1 HOH B1124 -2.181 1.416 -39.679 1.00 0.00 H +HETATM10688 H1 HOH B1124 51.495 28.417 -39.536 1.00 0.00 H +HETATM10689 H2 HOH B1124 -3.443 2.125 -40.119 1.00 0.00 H +HETATM10690 H2 HOH B1124 51.876 27.727 -38.244 1.00 0.00 H +HETATM10691 O HOH B1125 0.462 -2.051 -27.615 1.00 0.00 O +HETATM10692 O HOH B1125 41.635 10.694 -38.682 1.00 0.00 O +HETATM10693 H1 HOH B1125 0.746 -2.911 -27.307 1.00 0.00 H +HETATM10694 H1 HOH B1125 42.484 10.285 -38.851 1.00 0.00 H +HETATM10695 H2 HOH B1125 -0.109 -1.724 -26.920 1.00 0.00 H +HETATM10696 H2 HOH B1125 41.789 11.629 -38.814 1.00 0.00 H +HETATM10697 O HOH B1126 1.568 2.891 -32.971 1.00 0.00 O +HETATM10698 O HOH B1126 45.040 18.535 -36.581 1.00 0.00 O +HETATM10699 H1 HOH B1126 0.669 2.713 -32.696 1.00 0.00 H +HETATM10700 H1 HOH B1126 45.529 18.269 -35.802 1.00 0.00 H +HETATM10701 H2 HOH B1126 1.506 3.693 -33.490 1.00 0.00 H +HETATM10702 H2 HOH B1126 45.647 19.096 -37.064 1.00 0.00 H +HETATM10703 O HOH B1127 -16.526 -15.532 -14.314 1.00 0.00 O +HETATM10704 O HOH B1127 46.596 28.210 -27.179 1.00 0.00 O +HETATM10705 H1 HOH B1127 -16.151 -15.447 -13.438 1.00 0.00 H +HETATM10706 H1 HOH B1127 47.231 27.697 -27.679 1.00 0.00 H +HETATM10707 H2 HOH B1127 -17.009 -16.358 -14.290 1.00 0.00 H +HETATM10708 H2 HOH B1127 45.767 27.747 -27.296 1.00 0.00 H +HETATM10709 O HOH B1128 -23.821 2.847 -34.759 1.00 0.00 O +HETATM10710 O HOH B1128 44.701 19.895 -33.166 1.00 0.00 O +HETATM10711 H1 HOH B1128 -24.186 3.252 -35.545 1.00 0.00 H +HETATM10712 H1 HOH B1128 44.937 20.135 -32.270 1.00 0.00 H +HETATM10713 H2 HOH B1128 -24.515 2.925 -34.104 1.00 0.00 H +HETATM10714 H2 HOH B1128 43.768 19.684 -33.120 1.00 0.00 H +HETATM10715 O HOH B1129 -3.280 -17.339 -15.427 1.00 0.00 O +HETATM10716 O HOH B1129 44.291 32.899 -37.418 1.00 0.00 O +HETATM10717 H1 HOH B1129 -2.743 -17.920 -14.888 1.00 0.00 H +HETATM10718 H1 HOH B1129 44.792 32.517 -36.697 1.00 0.00 H +HETATM10719 H2 HOH B1129 -2.666 -16.683 -15.758 1.00 0.00 H +HETATM10720 H2 HOH B1129 44.933 33.024 -38.117 1.00 0.00 H +HETATM10721 O HOH B1130 -5.278 5.070 -25.514 1.00 0.00 O +HETATM10722 O HOH B1130 47.819 12.841 -36.496 1.00 0.00 O +HETATM10723 H1 HOH B1130 -5.527 5.335 -24.629 1.00 0.00 H +HETATM10724 H1 HOH B1130 48.211 13.321 -35.766 1.00 0.00 H +HETATM10725 H2 HOH B1130 -5.853 4.331 -25.714 1.00 0.00 H +HETATM10726 H2 HOH B1130 48.454 12.154 -36.701 1.00 0.00 H +HETATM10727 O HOH B1131 0.317 6.310 -19.156 1.00 0.00 O +HETATM10728 O HOH B1131 38.392 20.135 -27.206 1.00 0.00 O +HETATM10729 H1 HOH B1131 1.089 6.222 -19.715 1.00 0.00 H +HETATM10730 H1 HOH B1131 37.826 20.607 -27.817 1.00 0.00 H +HETATM10731 H2 HOH B1131 -0.351 5.772 -19.582 1.00 0.00 H +HETATM10732 H2 HOH B1131 37.786 19.682 -26.619 1.00 0.00 H +HETATM10733 O HOH B1132 -4.583 7.127 -19.852 1.00 0.00 O +HETATM10734 O HOH B1132 39.421 15.743 -24.599 1.00 0.00 O +HETATM10735 H1 HOH B1132 -3.833 6.957 -20.422 1.00 0.00 H +HETATM10736 H1 HOH B1132 40.164 15.208 -24.877 1.00 0.00 H +HETATM10737 H2 HOH B1132 -4.769 8.059 -19.973 1.00 0.00 H +HETATM10738 H2 HOH B1132 38.670 15.368 -25.060 1.00 0.00 H +HETATM10739 O HOH B1133 1.707 8.470 -37.818 1.00 0.00 O +HETATM10740 O HOH B1133 42.893 15.301 -32.375 1.00 0.00 O +HETATM10741 H1 HOH B1133 2.146 8.760 -37.018 1.00 0.00 H +HETATM10742 H1 HOH B1133 42.278 15.879 -32.827 1.00 0.00 H +HETATM10743 H2 HOH B1133 2.159 7.661 -38.059 1.00 0.00 H +HETATM10744 H2 HOH B1133 43.269 14.760 -33.069 1.00 0.00 H +HETATM10745 O HOH B1134 -2.373 7.361 -42.127 1.00 0.00 O +HETATM10746 O HOH B1134 40.118 14.129 -34.534 1.00 0.00 O +HETATM10747 H1 HOH B1134 -1.448 7.426 -42.364 1.00 0.00 H +HETATM10748 H1 HOH B1134 39.447 13.491 -34.294 1.00 0.00 H +HETATM10749 H2 HOH B1134 -2.644 6.503 -42.454 1.00 0.00 H +HETATM10750 H2 HOH B1134 40.380 13.881 -35.420 1.00 0.00 H +HETATM10751 O HOH B1135 -6.759 0.559 -39.921 1.00 0.00 O +HETATM10752 O HOH B1135 48.244 12.556 -40.499 1.00 0.00 O +HETATM10753 H1 HOH B1135 -6.957 -0.292 -40.313 1.00 0.00 H +HETATM10754 H1 HOH B1135 47.876 12.926 -41.301 1.00 0.00 H +HETATM10755 H2 HOH B1135 -6.599 1.135 -40.668 1.00 0.00 H +HETATM10756 H2 HOH B1135 48.903 13.193 -40.221 1.00 0.00 H +HETATM10757 O HOH B1136 4.331 3.050 -22.836 1.00 0.00 O +HETATM10758 O HOH B1136 39.624 19.846 -23.909 1.00 0.00 O +HETATM10759 H1 HOH B1136 5.185 3.451 -22.995 1.00 0.00 H +HETATM10760 H1 HOH B1136 40.334 19.303 -24.253 1.00 0.00 H +HETATM10761 H2 HOH B1136 3.710 3.620 -23.291 1.00 0.00 H +HETATM10762 H2 HOH B1136 39.764 20.705 -24.308 1.00 0.00 H +HETATM10763 O HOH B1137 -5.188 2.206 -23.772 1.00 0.00 O +HETATM10764 O HOH B1137 49.233 19.507 -39.977 1.00 0.00 O +HETATM10765 H1 HOH B1137 -5.496 1.866 -22.932 1.00 0.00 H +HETATM10766 H1 HOH B1137 49.710 18.760 -39.617 1.00 0.00 H +HETATM10767 H2 HOH B1137 -5.976 2.261 -24.312 1.00 0.00 H +HETATM10768 H2 HOH B1137 49.849 20.238 -39.914 1.00 0.00 H +HETATM10769 O HOH B1138 4.554 -0.831 -14.032 1.00 0.00 O +HETATM10770 O HOH B1138 46.309 21.099 -42.670 1.00 0.00 O +HETATM10771 H1 HOH B1138 4.122 -1.156 -14.822 1.00 0.00 H +HETATM10772 H1 HOH B1138 46.591 21.779 -43.282 1.00 0.00 H +HETATM10773 H2 HOH B1138 5.373 -1.323 -13.986 1.00 0.00 H +HETATM10774 H2 HOH B1138 46.222 21.553 -41.831 1.00 0.00 H +HETATM10775 O HOH B1139 -1.919 2.646 -18.758 1.00 0.00 O +HETATM10776 O HOH B1139 41.826 38.600 -35.753 1.00 0.00 O +HETATM10777 H1 HOH B1139 -1.082 3.111 -18.738 1.00 0.00 H +HETATM10778 H1 HOH B1139 41.251 39.136 -35.208 1.00 0.00 H +HETATM10779 H2 HOH B1139 -2.451 3.136 -19.385 1.00 0.00 H +HETATM10780 H2 HOH B1139 42.567 39.171 -35.956 1.00 0.00 H +HETATM10781 O HOH B1140 4.961 -0.079 -33.534 1.00 0.00 O +HETATM10782 O HOH B1140 51.267 16.426 -34.158 1.00 0.00 O +HETATM10783 H1 HOH B1140 5.767 0.322 -33.860 1.00 0.00 H +HETATM10784 H1 HOH B1140 51.248 16.426 -33.201 1.00 0.00 H +HETATM10785 H2 HOH B1140 4.341 0.009 -34.258 1.00 0.00 H +HETATM10786 H2 HOH B1140 52.169 16.660 -34.379 1.00 0.00 H +HETATM10787 O HOH B1141 5.367 -18.936 -20.418 1.00 0.00 O +HETATM10788 O HOH B1141 51.791 30.142 -33.304 1.00 0.00 O +HETATM10789 H1 HOH B1141 5.600 -19.588 -21.079 1.00 0.00 H +HETATM10790 H1 HOH B1141 51.525 29.918 -34.195 1.00 0.00 H +HETATM10791 H2 HOH B1141 4.425 -19.051 -20.289 1.00 0.00 H +HETATM10792 H2 HOH B1141 51.423 29.445 -32.761 1.00 0.00 H +HETATM10793 O HOH B1142 -9.758 4.124 -14.277 1.00 0.00 O +HETATM10794 O HOH B1142 42.985 24.762 -29.039 1.00 0.00 O +HETATM10795 H1 HOH B1142 -10.616 4.547 -14.256 1.00 0.00 H +HETATM10796 H1 HOH B1142 42.369 24.475 -28.365 1.00 0.00 H +HETATM10797 H2 HOH B1142 -9.283 4.578 -14.973 1.00 0.00 H +HETATM10798 H2 HOH B1142 43.340 23.949 -29.400 1.00 0.00 H +HETATM10799 O HOH B1143 -22.888 0.327 -17.024 1.00 0.00 O +HETATM10800 O HOH B1143 37.204 11.651 -30.766 1.00 0.00 O +HETATM10801 H1 HOH B1143 -22.381 -0.302 -17.538 1.00 0.00 H +HETATM10802 H1 HOH B1143 37.298 11.212 -31.611 1.00 0.00 H +HETATM10803 H2 HOH B1143 -23.494 0.718 -17.654 1.00 0.00 H +HETATM10804 H2 HOH B1143 37.409 12.568 -30.947 1.00 0.00 H +HETATM10805 O HOH B1144 2.029 -10.057 -13.475 1.00 0.00 O +HETATM10806 O HOH B1144 45.426 23.377 -22.443 1.00 0.00 O +HETATM10807 H1 HOH B1144 2.009 -9.506 -12.693 1.00 0.00 H +HETATM10808 H1 HOH B1144 45.540 22.427 -22.455 1.00 0.00 H +HETATM10809 H2 HOH B1144 1.881 -9.449 -14.200 1.00 0.00 H +HETATM10810 H2 HOH B1144 45.853 23.680 -23.245 1.00 0.00 H +HETATM10811 O HOH B1145 4.728 6.246 -17.159 1.00 0.00 O +HETATM10812 O HOH B1145 48.259 22.960 -28.811 1.00 0.00 O +HETATM10813 H1 HOH B1145 4.152 6.300 -16.397 1.00 0.00 H +HETATM10814 H1 HOH B1145 47.891 23.152 -29.674 1.00 0.00 H +HETATM10815 H2 HOH B1145 4.220 5.761 -17.810 1.00 0.00 H +HETATM10816 H2 HOH B1145 48.610 22.073 -28.892 1.00 0.00 H +HETATM10817 O HOH B1146 3.057 4.443 -18.581 1.00 0.00 O +HETATM10818 O HOH B1146 45.771 18.358 -40.199 1.00 0.00 O +HETATM10819 H1 HOH B1146 2.242 4.355 -19.074 1.00 0.00 H +HETATM10820 H1 HOH B1146 46.428 18.419 -40.892 1.00 0.00 H +HETATM10821 H2 HOH B1146 2.996 3.777 -17.896 1.00 0.00 H +HETATM10822 H2 HOH B1146 46.222 18.667 -39.413 1.00 0.00 H +HETATM10823 O HOH B1147 2.080 -1.943 -19.165 1.00 0.00 O +HETATM10824 O HOH B1147 40.335 25.234 -20.017 1.00 0.00 O +HETATM10825 H1 HOH B1147 2.226 -1.112 -19.616 1.00 0.00 H +HETATM10826 H1 HOH B1147 40.192 25.714 -20.833 1.00 0.00 H +HETATM10827 H2 HOH B1147 1.145 -2.117 -19.276 1.00 0.00 H +HETATM10828 H2 HOH B1147 40.599 25.905 -19.388 1.00 0.00 H +HETATM10829 O HOH B1148 2.256 -15.017 -12.989 1.00 0.00 O +HETATM10830 O HOH B1148 38.543 26.269 -28.782 1.00 0.00 O +HETATM10831 H1 HOH B1148 1.432 -15.414 -13.271 1.00 0.00 H +HETATM10832 H1 HOH B1148 39.156 26.919 -28.440 1.00 0.00 H +HETATM10833 H2 HOH B1148 2.251 -14.147 -13.388 1.00 0.00 H +HETATM10834 H2 HOH B1148 37.873 26.189 -28.103 1.00 0.00 H +HETATM10835 O HOH B1149 -21.529 5.526 -19.996 1.00 0.00 O +HETATM10836 O HOH B1149 45.601 11.435 -33.979 1.00 0.00 O +HETATM10837 H1 HOH B1149 -20.603 5.311 -20.111 1.00 0.00 H +HETATM10838 H1 HOH B1149 46.514 11.598 -34.216 1.00 0.00 H +HETATM10839 H2 HOH B1149 -21.524 6.382 -19.567 1.00 0.00 H +HETATM10840 H2 HOH B1149 45.644 11.069 -33.096 1.00 0.00 H +HETATM10841 O HOH B1150 -0.495 1.580 -15.965 1.00 0.00 O +HETATM10842 O HOH B1150 48.144 19.206 -36.101 1.00 0.00 O +HETATM10843 H1 HOH B1150 0.191 2.061 -16.427 1.00 0.00 H +HETATM10844 H1 HOH B1150 48.552 18.770 -36.850 1.00 0.00 H +HETATM10845 H2 HOH B1150 -1.279 2.119 -16.073 1.00 0.00 H +HETATM10846 H2 HOH B1150 48.246 18.587 -35.378 1.00 0.00 H +HETATM10847 O HOH B1151 3.695 -5.177 -22.954 1.00 0.00 O +HETATM10848 O HOH B1151 40.694 22.012 -25.000 1.00 0.00 O +HETATM10849 H1 HOH B1151 3.702 -4.242 -23.162 1.00 0.00 H +HETATM10850 H1 HOH B1151 41.460 21.530 -25.312 1.00 0.00 H +HETATM10851 H2 HOH B1151 2.817 -5.340 -22.611 1.00 0.00 H +HETATM10852 H2 HOH B1151 40.317 22.400 -25.790 1.00 0.00 H +HETATM10853 O HOH B1152 1.692 -2.648 -14.274 1.00 0.00 O +HETATM10854 O HOH B1152 40.098 16.805 -22.050 1.00 0.00 O +HETATM10855 H1 HOH B1152 2.382 -3.278 -14.479 1.00 0.00 H +HETATM10856 H1 HOH B1152 40.004 16.531 -22.963 1.00 0.00 H +HETATM10857 H2 HOH B1152 2.053 -1.802 -14.539 1.00 0.00 H +HETATM10858 H2 HOH B1152 40.088 17.761 -22.084 1.00 0.00 H +HETATM10859 O HOH B1153 5.534 7.847 -21.279 1.00 0.00 O +HETATM10860 O HOH B1153 52.962 11.129 -25.773 1.00 0.00 O +HETATM10861 H1 HOH B1153 5.004 8.196 -20.562 1.00 0.00 H +HETATM10862 H1 HOH B1153 52.774 11.979 -25.375 1.00 0.00 H +HETATM10863 H2 HOH B1153 5.670 6.927 -21.052 1.00 0.00 H +HETATM10864 H2 HOH B1153 52.220 10.578 -25.525 1.00 0.00 H +HETATM10865 O HOH B1154 3.184 3.115 -14.690 1.00 0.00 O +HETATM10866 O HOH B1154 39.985 34.463 -30.012 1.00 0.00 O +HETATM10867 H1 HOH B1154 3.823 3.615 -14.183 1.00 0.00 H +HETATM10868 H1 HOH B1154 40.810 34.895 -30.235 1.00 0.00 H +HETATM10869 H2 HOH B1154 3.687 2.751 -15.418 1.00 0.00 H +HETATM10870 H2 HOH B1154 39.502 35.114 -29.504 1.00 0.00 H +HETATM10871 O HOH B1155 3.438 -2.268 -16.507 1.00 0.00 O +HETATM10872 O HOH B1155 41.714 24.672 -31.702 1.00 0.00 O +HETATM10873 H1 HOH B1155 2.988 -1.882 -17.258 1.00 0.00 H +HETATM10874 H1 HOH B1155 41.095 25.191 -32.215 1.00 0.00 H +HETATM10875 H2 HOH B1155 3.499 -3.200 -16.717 1.00 0.00 H +HETATM10876 H2 HOH B1155 41.624 25.006 -30.809 1.00 0.00 H +HETATM10877 O HOH B1156 -3.549 0.253 -18.599 1.00 0.00 O +HETATM10878 O HOH B1156 49.069 25.987 -34.641 1.00 0.00 O +HETATM10879 H1 HOH B1156 -2.930 0.980 -18.534 1.00 0.00 H +HETATM10880 H1 HOH B1156 49.007 25.755 -35.567 1.00 0.00 H +HETATM10881 H2 HOH B1156 -3.562 0.032 -19.531 1.00 0.00 H +HETATM10882 H2 HOH B1156 48.408 26.668 -34.519 1.00 0.00 H +HETATM10883 O HOH B1157 1.745 -19.509 -16.606 1.00 0.00 O +HETATM10884 O HOH B1157 44.130 13.952 -34.533 1.00 0.00 O +HETATM10885 H1 HOH B1157 1.515 -20.098 -17.324 1.00 0.00 H +HETATM10886 H1 HOH B1157 44.491 14.268 -35.361 1.00 0.00 H +HETATM10887 H2 HOH B1157 2.538 -19.889 -16.228 1.00 0.00 H +HETATM10888 H2 HOH B1157 44.609 13.142 -34.356 1.00 0.00 H +HETATM10889 O HOH B1158 -0.274 -7.930 -13.760 1.00 0.00 O +HETATM10890 O HOH B1158 44.850 39.772 -23.591 1.00 0.00 O +HETATM10891 H1 HOH B1158 -0.667 -7.057 -13.768 1.00 0.00 H +HETATM10892 H1 HOH B1158 44.749 39.133 -24.296 1.00 0.00 H +HETATM10893 H2 HOH B1158 -1.011 -8.523 -13.610 1.00 0.00 H +HETATM10894 H2 HOH B1158 45.401 40.459 -23.967 1.00 0.00 H +HETATM10895 O HOH B1159 -20.576 -17.546 -41.609 1.00 0.00 O +HETATM10896 O HOH B1159 41.526 35.987 -27.361 1.00 0.00 O +HETATM10897 H1 HOH B1159 -21.213 -17.088 -42.158 1.00 0.00 H +HETATM10898 H1 HOH B1159 40.605 36.215 -27.486 1.00 0.00 H +HETATM10899 H2 HOH B1159 -21.103 -18.132 -41.067 1.00 0.00 H +HETATM10900 H2 HOH B1159 41.884 35.941 -28.247 1.00 0.00 H +HETATM10901 O HOH B1160 4.706 1.824 -16.651 1.00 0.00 O +HETATM10902 O HOH B1160 39.800 17.854 -36.587 1.00 0.00 O +HETATM10903 H1 HOH B1160 5.421 1.320 -16.262 1.00 0.00 H +HETATM10904 H1 HOH B1160 39.228 18.145 -35.877 1.00 0.00 H +HETATM10905 H2 HOH B1160 5.097 2.242 -17.418 1.00 0.00 H +HETATM10906 H2 HOH B1160 39.951 18.640 -37.112 1.00 0.00 H +HETATM10907 O HOH B1161 2.086 1.917 -17.320 1.00 0.00 O +HETATM10908 O HOH B1161 39.175 39.009 -28.757 1.00 0.00 O +HETATM10909 H1 HOH B1161 2.928 1.500 -17.137 1.00 0.00 H +HETATM10910 H1 HOH B1161 39.081 38.545 -29.589 1.00 0.00 H +HETATM10911 H2 HOH B1161 1.764 1.472 -18.105 1.00 0.00 H +HETATM10912 H2 HOH B1161 39.706 39.777 -28.969 1.00 0.00 H +HETATM10913 O HOH B1162 -0.102 9.029 -18.482 1.00 0.00 O +HETATM10914 O HOH B1162 43.274 25.403 -42.584 1.00 0.00 O +HETATM10915 H1 HOH B1162 -0.085 8.763 -17.563 1.00 0.00 H +HETATM10916 H1 HOH B1162 43.766 24.720 -42.129 1.00 0.00 H +HETATM10917 H2 HOH B1162 0.098 8.229 -18.967 1.00 0.00 H +HETATM10918 H2 HOH B1162 43.778 26.203 -42.434 1.00 0.00 H +HETATM10919 O HOH B1163 -4.975 2.642 -17.907 1.00 0.00 O +HETATM10920 O HOH B1163 45.400 12.698 -37.504 1.00 0.00 O +HETATM10921 H1 HOH B1163 -4.864 1.920 -18.526 1.00 0.00 H +HETATM10922 H1 HOH B1163 46.249 12.549 -37.086 1.00 0.00 H +HETATM10923 H2 HOH B1163 -4.260 2.534 -17.281 1.00 0.00 H +HETATM10924 H2 HOH B1163 45.428 12.169 -38.301 1.00 0.00 H +HETATM10925 O HOH B1164 -3.634 -16.284 -22.898 1.00 0.00 O +HETATM10926 O HOH B1164 44.654 26.213 -27.535 1.00 0.00 O +HETATM10927 H1 HOH B1164 -3.509 -16.234 -23.845 1.00 0.00 H +HETATM10928 H1 HOH B1164 44.357 25.824 -26.713 1.00 0.00 H +HETATM10929 H2 HOH B1164 -2.763 -16.133 -22.532 1.00 0.00 H +HETATM10930 H2 HOH B1164 44.031 25.895 -28.189 1.00 0.00 H +HETATM10931 O HOH B1165 4.648 8.627 -18.812 1.00 0.00 O +HETATM10932 O HOH B1165 48.620 15.893 -22.240 1.00 0.00 O +HETATM10933 H1 HOH B1165 5.490 8.978 -18.520 1.00 0.00 H +HETATM10934 H1 HOH B1165 48.895 16.807 -22.311 1.00 0.00 H +HETATM10935 H2 HOH B1165 4.474 7.896 -18.219 1.00 0.00 H +HETATM10936 H2 HOH B1165 49.083 15.563 -21.470 1.00 0.00 H +HETATM10937 O HOH B1166 -7.536 -18.976 -16.055 1.00 0.00 O +HETATM10938 O HOH B1166 49.620 19.833 -14.049 1.00 0.00 O +HETATM10939 H1 HOH B1166 -6.896 -19.591 -15.695 1.00 0.00 H +HETATM10940 H1 HOH B1166 50.347 19.273 -13.777 1.00 0.00 H +HETATM10941 H2 HOH B1166 -7.249 -18.119 -15.740 1.00 0.00 H +HETATM10942 H2 HOH B1166 49.982 20.368 -14.756 1.00 0.00 H +HETATM10943 O HOH B1167 1.786 6.218 -39.236 1.00 0.00 O +HETATM10944 O HOH B1167 50.635 16.931 -15.097 1.00 0.00 O +HETATM10945 H1 HOH B1167 1.295 7.027 -39.093 1.00 0.00 H +HETATM10946 H1 HOH B1167 50.860 16.856 -14.170 1.00 0.00 H +HETATM10947 H2 HOH B1167 1.438 5.869 -40.056 1.00 0.00 H +HETATM10948 H2 HOH B1167 49.778 16.511 -15.171 1.00 0.00 H +HETATM10949 O HOH B1168 -7.332 8.226 -18.327 1.00 0.00 O +HETATM10950 O HOH B1168 41.370 21.364 -30.859 1.00 0.00 O +HETATM10951 H1 HOH B1168 -6.791 8.320 -17.543 1.00 0.00 H +HETATM10952 H1 HOH B1168 41.138 21.583 -29.956 1.00 0.00 H +HETATM10953 H2 HOH B1168 -7.197 7.320 -18.604 1.00 0.00 H +HETATM10954 H2 HOH B1168 42.213 21.794 -31.000 1.00 0.00 H +HETATM10955 O HOH B1169 -0.752 4.767 -21.069 1.00 0.00 O +HETATM10956 O HOH B1169 50.975 17.676 -29.575 1.00 0.00 O +HETATM10957 H1 HOH B1169 -1.520 4.413 -21.518 1.00 0.00 H +HETATM10958 H1 HOH B1169 51.134 16.956 -30.185 1.00 0.00 H +HETATM10959 H2 HOH B1169 -0.222 5.152 -21.767 1.00 0.00 H +HETATM10960 H2 HOH B1169 51.848 17.942 -29.286 1.00 0.00 H +HETATM10961 O HOH B1170 -3.119 3.331 -22.357 1.00 0.00 O +HETATM10962 O HOH B1170 49.570 37.561 -31.940 1.00 0.00 O +HETATM10963 H1 HOH B1170 -3.854 2.896 -22.788 1.00 0.00 H +HETATM10964 H1 HOH B1170 49.240 37.451 -31.048 1.00 0.00 H +HETATM10965 H2 HOH B1170 -3.516 3.807 -21.628 1.00 0.00 H +HETATM10966 H2 HOH B1170 48.841 37.957 -32.418 1.00 0.00 H +HETATM10967 O HOH B1171 -21.199 9.512 -19.280 1.00 0.00 O +HETATM10968 O HOH B1171 38.104 23.247 -31.628 1.00 0.00 O +HETATM10969 H1 HOH B1171 -21.477 9.314 -20.174 1.00 0.00 H +HETATM10970 H1 HOH B1171 38.595 23.132 -30.814 1.00 0.00 H +HETATM10971 H2 HOH B1171 -20.763 10.362 -19.346 1.00 0.00 H +HETATM10972 H2 HOH B1171 38.021 24.196 -31.725 1.00 0.00 H +HETATM10973 O HOH B1172 0.050 -10.770 -23.029 1.00 0.00 O +HETATM10974 O HOH B1172 39.709 20.786 -32.954 1.00 0.00 O +HETATM10975 H1 HOH B1172 0.881 -10.555 -22.605 1.00 0.00 H +HETATM10976 H1 HOH B1172 38.986 21.397 -32.817 1.00 0.00 H +HETATM10977 H2 HOH B1172 -0.618 -10.429 -22.434 1.00 0.00 H +HETATM10978 H2 HOH B1172 40.315 20.966 -32.234 1.00 0.00 H +HETATM10979 O HOH B1173 -21.668 0.975 -42.610 1.00 0.00 O +HETATM10980 O HOH B1173 38.098 12.083 -33.659 1.00 0.00 O +HETATM10981 H1 HOH B1173 -22.509 1.433 -42.601 1.00 0.00 H +HETATM10982 H1 HOH B1173 37.549 12.821 -33.926 1.00 0.00 H +HETATM10983 H2 HOH B1173 -21.482 0.835 -43.539 1.00 0.00 H +HETATM10984 H2 HOH B1173 37.510 11.328 -33.678 1.00 0.00 H +HETATM10985 O HOH B1174 -5.798 6.387 -23.166 1.00 0.00 O +HETATM10986 O HOH B1174 38.648 25.904 -31.549 1.00 0.00 O +HETATM10987 H1 HOH B1174 -4.975 6.820 -22.940 1.00 0.00 H +HETATM10988 H1 HOH B1174 38.603 25.974 -30.595 1.00 0.00 H +HETATM10989 H2 HOH B1174 -6.437 6.752 -22.555 1.00 0.00 H +HETATM10990 H2 HOH B1174 38.737 26.808 -31.852 1.00 0.00 H +HETATM10991 O HOH B1175 -0.414 -18.519 -19.783 1.00 0.00 O +HETATM10992 O HOH B1175 48.202 24.005 -26.404 1.00 0.00 O +HETATM10993 H1 HOH B1175 -1.288 -18.240 -19.508 1.00 0.00 H +HETATM10994 H1 HOH B1175 48.316 23.559 -27.244 1.00 0.00 H +HETATM10995 H2 HOH B1175 -0.371 -19.445 -19.544 1.00 0.00 H +HETATM10996 H2 HOH B1175 49.021 24.483 -26.273 1.00 0.00 H +HETATM10997 O HOH B1176 4.434 -4.060 -14.106 1.00 0.00 O +HETATM10998 O HOH B1176 51.339 21.877 -15.120 1.00 0.00 O +HETATM10999 H1 HOH B1176 5.043 -3.331 -14.221 1.00 0.00 H +HETATM11000 H1 HOH B1176 52.176 21.417 -15.047 1.00 0.00 H +HETATM11001 H2 HOH B1176 4.995 -4.831 -14.023 1.00 0.00 H +HETATM11002 H2 HOH B1176 51.541 22.781 -14.878 1.00 0.00 H +HETATM11003 O HOH B1177 -0.779 0.260 -37.042 1.00 0.00 O +HETATM11004 O HOH B1177 45.123 25.745 -39.271 1.00 0.00 O +HETATM11005 H1 HOH B1177 0.083 -0.139 -36.923 1.00 0.00 H +HETATM11006 H1 HOH B1177 45.394 25.613 -38.362 1.00 0.00 H +HETATM11007 H2 HOH B1177 -0.748 0.644 -37.918 1.00 0.00 H +HETATM11008 H2 HOH B1177 45.534 26.571 -39.526 1.00 0.00 H +HETATM11009 O HOH B1178 -3.353 1.770 -25.799 1.00 0.00 O +HETATM11010 O HOH B1178 43.673 28.098 -25.875 1.00 0.00 O +HETATM11011 H1 HOH B1178 -3.731 1.875 -24.925 1.00 0.00 H +HETATM11012 H1 HOH B1178 43.441 27.391 -25.273 1.00 0.00 H +HETATM11013 H2 HOH B1178 -2.915 2.603 -25.973 1.00 0.00 H +HETATM11014 H2 HOH B1178 43.870 27.655 -26.700 1.00 0.00 H +HETATM11015 O HOH B1179 4.986 -13.720 -21.403 1.00 0.00 O +HETATM11016 O HOH B1179 43.648 10.865 -29.082 1.00 0.00 O +HETATM11017 H1 HOH B1179 4.597 -14.015 -22.226 1.00 0.00 H +HETATM11018 H1 HOH B1179 43.815 11.618 -29.649 1.00 0.00 H +HETATM11019 H2 HOH B1179 4.654 -14.333 -20.747 1.00 0.00 H +HETATM11020 H2 HOH B1179 44.213 11.008 -28.321 1.00 0.00 H +HETATM11021 O HOH B1180 -19.333 0.074 -19.827 1.00 0.00 O +HETATM11022 O HOH B1180 47.958 33.253 -39.113 1.00 0.00 O +HETATM11023 H1 HOH B1180 -18.939 0.620 -19.147 1.00 0.00 H +HETATM11024 H1 HOH B1180 47.199 32.737 -39.384 1.00 0.00 H +HETATM11025 H2 HOH B1180 -20.139 -0.258 -19.431 1.00 0.00 H +HETATM11026 H2 HOH B1180 48.703 32.820 -39.529 1.00 0.00 H +HETATM11027 O HOH B1181 0.194 7.727 -13.557 1.00 0.00 O +HETATM11028 O HOH B1181 39.484 38.081 -37.035 1.00 0.00 O +HETATM11029 H1 HOH B1181 0.556 6.882 -13.823 1.00 0.00 H +HETATM11030 H1 HOH B1181 39.161 38.936 -37.320 1.00 0.00 H +HETATM11031 H2 HOH B1181 0.810 8.057 -12.903 1.00 0.00 H +HETATM11032 H2 HOH B1181 40.368 38.253 -36.713 1.00 0.00 H +HETATM11033 O HOH B1182 -2.056 -19.583 -43.125 1.00 0.00 O +HETATM11034 O HOH B1182 37.751 31.945 -25.285 1.00 0.00 O +HETATM11035 H1 HOH B1182 -1.523 -19.860 -42.380 1.00 0.00 H +HETATM11036 H1 HOH B1182 38.470 31.623 -25.827 1.00 0.00 H +HETATM11037 H2 HOH B1182 -1.420 -19.369 -43.808 1.00 0.00 H +HETATM11038 H2 HOH B1182 37.935 32.877 -25.170 1.00 0.00 H +HETATM11039 O HOH B1183 -22.308 -17.744 -23.505 1.00 0.00 O +HETATM11040 O HOH B1183 41.431 25.892 -38.833 1.00 0.00 O +HETATM11041 H1 HOH B1183 -22.336 -17.085 -24.199 1.00 0.00 H +HETATM11042 H1 HOH B1183 42.223 25.456 -39.147 1.00 0.00 H +HETATM11043 H2 HOH B1183 -22.980 -18.380 -23.750 1.00 0.00 H +HETATM11044 H2 HOH B1183 41.246 25.475 -37.991 1.00 0.00 H +HETATM11045 O HOH B1184 -8.344 9.074 -24.555 1.00 0.00 O +HETATM11046 O HOH B1184 51.263 21.465 -39.422 1.00 0.00 O +HETATM11047 H1 HOH B1184 -9.281 8.987 -24.732 1.00 0.00 H +HETATM11048 H1 HOH B1184 52.083 20.988 -39.299 1.00 0.00 H +HETATM11049 H2 HOH B1184 -8.236 8.739 -23.665 1.00 0.00 H +HETATM11050 H2 HOH B1184 51.092 21.873 -38.572 1.00 0.00 H +HETATM11051 O HOH B1185 -3.986 4.022 -19.941 1.00 0.00 O +HETATM11052 O HOH B1185 49.249 24.872 -31.889 1.00 0.00 O +HETATM11053 H1 HOH B1185 -4.289 4.921 -19.815 1.00 0.00 H +HETATM11054 H1 HOH B1185 48.464 25.184 -31.439 1.00 0.00 H +HETATM11055 H2 HOH B1185 -4.533 3.500 -19.354 1.00 0.00 H +HETATM11056 H2 HOH B1185 49.129 25.145 -32.798 1.00 0.00 H +HETATM11057 O HOH B1186 -23.503 -13.969 -42.240 1.00 0.00 O +HETATM11058 O HOH B1186 42.363 20.223 -26.233 1.00 0.00 O +HETATM11059 H1 HOH B1186 -23.174 -13.515 -43.016 1.00 0.00 H +HETATM11060 H1 HOH B1186 43.299 20.026 -26.271 1.00 0.00 H +HETATM11061 H2 HOH B1186 -22.759 -13.988 -41.639 1.00 0.00 H +HETATM11062 H2 HOH B1186 41.959 19.412 -25.924 1.00 0.00 H +HETATM11063 O HOH B1187 -19.809 5.676 -17.171 1.00 0.00 O +HETATM11064 O HOH B1187 44.730 29.544 -21.045 1.00 0.00 O +HETATM11065 H1 HOH B1187 -20.744 5.842 -17.054 1.00 0.00 H +HETATM11066 H1 HOH B1187 45.495 29.210 -21.515 1.00 0.00 H +HETATM11067 H2 HOH B1187 -19.671 4.805 -16.797 1.00 0.00 H +HETATM11068 H2 HOH B1187 44.975 30.434 -20.790 1.00 0.00 H +HETATM11069 O HOH B1188 -14.371 6.047 -21.176 1.00 0.00 O +HETATM11070 O HOH B1188 44.516 30.230 -41.546 1.00 0.00 O +HETATM11071 H1 HOH B1188 -13.544 5.576 -21.071 1.00 0.00 H +HETATM11072 H1 HOH B1188 43.911 29.592 -41.168 1.00 0.00 H +HETATM11073 H2 HOH B1188 -14.111 6.959 -21.312 1.00 0.00 H +HETATM11074 H2 HOH B1188 44.400 31.016 -41.012 1.00 0.00 H +HETATM11075 O HOH B1189 -11.258 9.061 -25.041 1.00 0.00 O +HETATM11076 O HOH B1189 49.072 10.378 -38.020 1.00 0.00 O +HETATM11077 H1 HOH B1189 -10.951 8.472 -25.730 1.00 0.00 H +HETATM11078 H1 HOH B1189 49.889 10.357 -37.523 1.00 0.00 H +HETATM11079 H2 HOH B1189 -12.027 9.489 -25.417 1.00 0.00 H +HETATM11080 H2 HOH B1189 49.346 10.324 -38.936 1.00 0.00 H +HETATM11081 O HOH B1190 -20.251 -6.511 0.616 1.00 0.00 O +HETATM11082 O HOH B1190 43.759 27.136 -33.461 1.00 0.00 O +HETATM11083 H1 HOH B1190 -20.351 -5.762 1.203 1.00 0.00 H +HETATM11084 H1 HOH B1190 43.740 28.054 -33.734 1.00 0.00 H +HETATM11085 H2 HOH B1190 -19.706 -7.128 1.104 1.00 0.00 H +HETATM11086 H2 HOH B1190 43.625 27.165 -32.514 1.00 0.00 H +HETATM11087 O HOH B1191 -4.970 -3.182 -9.683 1.00 0.00 O +HETATM11088 O HOH B1191 47.489 18.685 -42.327 1.00 0.00 O +HETATM11089 H1 HOH B1191 -5.065 -4.060 -9.313 1.00 0.00 H +HETATM11090 H1 HOH B1191 47.101 19.516 -42.599 1.00 0.00 H +HETATM11091 H2 HOH B1191 -5.735 -3.077 -10.248 1.00 0.00 H +HETATM11092 H2 HOH B1191 48.433 18.840 -42.353 1.00 0.00 H +HETATM11093 O HOH B1192 -3.084 -14.923 16.786 1.00 0.00 O +HETATM11094 O HOH B1192 49.683 30.520 -23.280 1.00 0.00 O +HETATM11095 H1 HOH B1192 -3.831 -15.232 17.299 1.00 0.00 H +HETATM11096 H1 HOH B1192 48.810 30.334 -22.936 1.00 0.00 H +HETATM11097 H2 HOH B1192 -3.452 -14.260 16.202 1.00 0.00 H +HETATM11098 H2 HOH B1192 49.742 29.995 -24.079 1.00 0.00 H +HETATM11099 O HOH B1193 -17.408 7.088 -9.012 1.00 0.00 O +HETATM11100 O HOH B1193 44.410 24.641 -32.633 1.00 0.00 O +HETATM11101 H1 HOH B1193 -18.113 6.531 -8.682 1.00 0.00 H +HETATM11102 H1 HOH B1193 43.527 24.486 -32.296 1.00 0.00 H +HETATM11103 H2 HOH B1193 -17.383 7.827 -8.404 1.00 0.00 H +HETATM11104 H2 HOH B1193 44.358 25.500 -33.053 1.00 0.00 H +HETATM11105 O HOH B1194 -3.247 -19.037 8.590 1.00 0.00 O +HETATM11106 O HOH B1194 50.360 14.844 -36.409 1.00 0.00 O +HETATM11107 H1 HOH B1194 -3.407 -19.886 8.178 1.00 0.00 H +HETATM11108 H1 HOH B1194 50.916 14.068 -36.478 1.00 0.00 H +HETATM11109 H2 HOH B1194 -2.737 -18.548 7.944 1.00 0.00 H +HETATM11110 H2 HOH B1194 50.896 15.483 -35.939 1.00 0.00 H +HETATM11111 O HOH B1195 -17.661 -1.476 8.325 1.00 0.00 O +HETATM11112 O HOH B1195 50.369 28.188 -14.303 1.00 0.00 O +HETATM11113 H1 HOH B1195 -17.988 -0.821 8.943 1.00 0.00 H +HETATM11114 H1 HOH B1195 50.652 29.063 -14.572 1.00 0.00 H +HETATM11115 H2 HOH B1195 -16.719 -1.313 8.280 1.00 0.00 H +HETATM11116 H2 HOH B1195 50.889 27.997 -13.523 1.00 0.00 H +HETATM11117 O HOH B1196 -12.487 -8.218 -1.064 1.00 0.00 O +HETATM11118 O HOH B1196 50.430 25.307 -26.284 1.00 0.00 O +HETATM11119 H1 HOH B1196 -13.082 -8.941 -0.865 1.00 0.00 H +HETATM11120 H1 HOH B1196 50.541 26.115 -26.785 1.00 0.00 H +HETATM11121 H2 HOH B1196 -11.615 -8.610 -1.036 1.00 0.00 H +HETATM11122 H2 HOH B1196 51.301 25.120 -25.934 1.00 0.00 H +HETATM11123 O HOH B1197 -18.493 -13.217 -4.444 1.00 0.00 O +HETATM11124 O HOH B1197 49.304 21.854 -34.834 1.00 0.00 O +HETATM11125 H1 HOH B1197 -18.958 -14.014 -4.697 1.00 0.00 H +HETATM11126 H1 HOH B1197 48.586 22.261 -34.348 1.00 0.00 H +HETATM11127 H2 HOH B1197 -18.469 -12.690 -5.243 1.00 0.00 H +HETATM11128 H2 HOH B1197 49.019 20.951 -34.971 1.00 0.00 H +HETATM11129 O HOH B1198 -9.267 -2.358 2.460 1.00 0.00 O +HETATM11130 O HOH B1198 40.060 9.784 -33.993 1.00 0.00 O +HETATM11131 H1 HOH B1198 -10.078 -2.540 1.985 1.00 0.00 H +HETATM11132 H1 HOH B1198 40.582 10.143 -33.276 1.00 0.00 H +HETATM11133 H2 HOH B1198 -8.582 -2.414 1.793 1.00 0.00 H +HETATM11134 H2 HOH B1198 39.336 10.402 -34.096 1.00 0.00 H +HETATM11135 O HOH B1199 -23.736 -6.113 -4.609 1.00 0.00 O +HETATM11136 O HOH B1199 38.826 25.101 -35.150 1.00 0.00 O +HETATM11137 H1 HOH B1199 -24.559 -5.793 -4.981 1.00 0.00 H +HETATM11138 H1 HOH B1199 38.228 25.228 -35.886 1.00 0.00 H +HETATM11139 H2 HOH B1199 -23.463 -6.814 -5.200 1.00 0.00 H +HETATM11140 H2 HOH B1199 38.354 24.521 -34.554 1.00 0.00 H +HETATM11141 O HOH B1200 -5.516 -1.573 -3.861 1.00 0.00 O +HETATM11142 O HOH B1200 49.120 20.062 -27.724 1.00 0.00 O +HETATM11143 H1 HOH B1200 -5.903 -2.014 -3.104 1.00 0.00 H +HETATM11144 H1 HOH B1200 49.746 20.776 -27.604 1.00 0.00 H +HETATM11145 H2 HOH B1200 -6.223 -1.030 -4.209 1.00 0.00 H +HETATM11146 H2 HOH B1200 49.639 19.349 -28.099 1.00 0.00 H +HETATM11147 O HOH B1201 -15.308 -11.504 4.681 1.00 0.00 O +HETATM11148 O HOH B1201 41.979 22.344 -22.343 1.00 0.00 O +HETATM11149 H1 HOH B1201 -15.914 -11.937 5.283 1.00 0.00 H +HETATM11150 H1 HOH B1201 41.392 22.450 -23.092 1.00 0.00 H +HETATM11151 H2 HOH B1201 -14.978 -12.210 4.125 1.00 0.00 H +HETATM11152 H2 HOH B1201 42.436 23.182 -22.276 1.00 0.00 H +HETATM11153 O HOH B1202 -13.146 -8.838 -7.441 1.00 0.00 O +HETATM11154 O HOH B1202 37.822 12.247 -28.125 1.00 0.00 O +HETATM11155 H1 HOH B1202 -13.730 -8.388 -6.831 1.00 0.00 H +HETATM11156 H1 HOH B1202 37.614 11.829 -28.961 1.00 0.00 H +HETATM11157 H2 HOH B1202 -12.693 -9.489 -6.905 1.00 0.00 H +HETATM11158 H2 HOH B1202 38.387 12.984 -28.360 1.00 0.00 H +HETATM11159 O HOH B1203 -2.292 -10.682 -6.809 1.00 0.00 O +HETATM11160 O HOH B1203 48.581 28.005 -38.434 1.00 0.00 O +HETATM11161 H1 HOH B1203 -2.381 -10.448 -7.733 1.00 0.00 H +HETATM11162 H1 HOH B1203 48.454 28.292 -37.530 1.00 0.00 H +HETATM11163 H2 HOH B1203 -1.633 -10.075 -6.471 1.00 0.00 H +HETATM11164 H2 HOH B1203 49.514 28.141 -38.600 1.00 0.00 H +HETATM11165 O HOH B1204 -18.757 -6.500 -4.195 1.00 0.00 O +HETATM11166 O HOH B1204 46.836 23.045 -33.514 1.00 0.00 O +HETATM11167 H1 HOH B1204 -18.607 -6.469 -3.250 1.00 0.00 H +HETATM11168 H1 HOH B1204 47.121 23.000 -32.602 1.00 0.00 H +HETATM11169 H2 HOH B1204 -19.618 -6.100 -4.315 1.00 0.00 H +HETATM11170 H2 HOH B1204 46.097 23.653 -33.505 1.00 0.00 H +HETATM11171 O HOH B1205 -21.839 -13.023 15.702 1.00 0.00 O +HETATM11172 O HOH B1205 40.917 26.411 -41.901 1.00 0.00 O +HETATM11173 H1 HOH B1205 -21.098 -12.611 16.148 1.00 0.00 H +HETATM11174 H1 HOH B1205 41.826 26.215 -41.672 1.00 0.00 H +HETATM11175 H2 HOH B1205 -21.509 -13.226 14.827 1.00 0.00 H +HETATM11176 H2 HOH B1205 40.723 25.825 -42.632 1.00 0.00 H +HETATM11177 O HOH B1206 3.665 -14.623 -7.596 1.00 0.00 O +HETATM11178 O HOH B1206 41.589 11.110 -32.306 1.00 0.00 O +HETATM11179 H1 HOH B1206 2.725 -14.503 -7.732 1.00 0.00 H +HETATM11180 H1 HOH B1206 42.337 11.705 -32.262 1.00 0.00 H +HETATM11181 H2 HOH B1206 3.844 -15.507 -7.915 1.00 0.00 H +HETATM11182 H2 HOH B1206 40.830 11.664 -32.122 1.00 0.00 H +HETATM11183 O HOH B1207 -6.009 1.173 -12.464 1.00 0.00 O +HETATM11184 O HOH B1207 49.665 19.116 -33.113 1.00 0.00 O +HETATM11185 H1 HOH B1207 -6.663 1.863 -12.578 1.00 0.00 H +HETATM11186 H1 HOH B1207 48.714 19.042 -33.195 1.00 0.00 H +HETATM11187 H2 HOH B1207 -6.093 0.631 -13.248 1.00 0.00 H +HETATM11188 H2 HOH B1207 50.005 18.333 -33.547 1.00 0.00 H +HETATM11189 O HOH B1208 -13.687 -4.202 -6.480 1.00 0.00 O +HETATM11190 O HOH B1208 49.469 25.807 -23.230 1.00 0.00 O +HETATM11191 H1 HOH B1208 -13.238 -3.361 -6.396 1.00 0.00 H +HETATM11192 H1 HOH B1208 49.011 25.420 -23.976 1.00 0.00 H +HETATM11193 H2 HOH B1208 -14.495 -4.093 -5.978 1.00 0.00 H +HETATM11194 H2 HOH B1208 49.781 26.653 -23.554 1.00 0.00 H +HETATM11195 O HOH B1209 -5.940 -15.329 11.901 1.00 0.00 O +HETATM11196 O HOH B1209 41.710 21.570 -40.019 1.00 0.00 O +HETATM11197 H1 HOH B1209 -6.257 -15.672 12.736 1.00 0.00 H +HETATM11198 H1 HOH B1209 40.890 22.063 -40.056 1.00 0.00 H +HETATM11199 H2 HOH B1209 -6.000 -16.070 11.298 1.00 0.00 H +HETATM11200 H2 HOH B1209 42.348 22.192 -39.670 1.00 0.00 H +HETATM11201 O HOH B1210 4.428 -10.247 2.628 1.00 0.00 O +HETATM11202 O HOH B1210 51.724 20.561 -33.563 1.00 0.00 O +HETATM11203 H1 HOH B1210 3.489 -10.186 2.454 1.00 0.00 H +HETATM11204 H1 HOH B1210 50.935 20.172 -33.186 1.00 0.00 H +HETATM11205 H2 HOH B1210 4.485 -10.590 3.520 1.00 0.00 H +HETATM11206 H2 HOH B1210 51.961 19.976 -34.282 1.00 0.00 H +HETATM11207 O HOH B1211 -21.983 0.584 -9.299 1.00 0.00 O +HETATM11208 O HOH B1211 47.508 21.755 -40.005 1.00 0.00 O +HETATM11209 H1 HOH B1211 -21.190 1.120 -9.298 1.00 0.00 H +HETATM11210 H1 HOH B1211 47.224 21.777 -39.092 1.00 0.00 H +HETATM11211 H2 HOH B1211 -21.699 -0.266 -8.963 1.00 0.00 H +HETATM11212 H2 HOH B1211 47.912 20.894 -40.111 1.00 0.00 H +HETATM11213 O HOH B1212 -6.394 -5.730 -2.480 1.00 0.00 O +HETATM11214 O HOH B1212 46.231 27.991 -30.827 1.00 0.00 O +HETATM11215 H1 HOH B1212 -7.120 -5.822 -3.097 1.00 0.00 H +HETATM11216 H1 HOH B1212 45.299 27.828 -30.684 1.00 0.00 H +HETATM11217 H2 HOH B1212 -6.668 -6.230 -1.711 1.00 0.00 H +HETATM11218 H2 HOH B1212 46.312 28.945 -30.822 1.00 0.00 H +HETATM11219 O HOH B1213 -14.717 3.817 17.041 1.00 0.00 O +HETATM11220 O HOH B1213 52.430 30.381 -27.176 1.00 0.00 O +HETATM11221 H1 HOH B1213 -15.324 4.408 16.596 1.00 0.00 H +HETATM11222 H1 HOH B1213 53.169 29.787 -27.307 1.00 0.00 H +HETATM11223 H2 HOH B1213 -13.849 4.161 16.830 1.00 0.00 H +HETATM11224 H2 HOH B1213 52.348 30.850 -28.007 1.00 0.00 H +HETATM11225 O HOH B1214 -10.842 -5.508 -12.610 1.00 0.00 O +HETATM11226 O HOH B1214 42.010 13.692 -36.867 1.00 0.00 O +HETATM11227 H1 HOH B1214 -11.471 -6.209 -12.439 1.00 0.00 H +HETATM11228 H1 HOH B1214 42.452 13.975 -36.067 1.00 0.00 H +HETATM11229 H2 HOH B1214 -11.294 -4.923 -13.218 1.00 0.00 H +HETATM11230 H2 HOH B1214 42.405 14.222 -37.560 1.00 0.00 H +HETATM11231 O HOH B1215 -7.439 1.842 0.222 1.00 0.00 O +HETATM11232 O HOH B1215 50.527 36.383 -34.278 1.00 0.00 O +HETATM11233 H1 HOH B1215 -7.094 2.718 0.053 1.00 0.00 H +HETATM11234 H1 HOH B1215 50.464 36.639 -33.357 1.00 0.00 H +HETATM11235 H2 HOH B1215 -6.709 1.254 0.028 1.00 0.00 H +HETATM11236 H2 HOH B1215 50.475 35.427 -34.265 1.00 0.00 H +HETATM11237 O HOH B1216 -19.940 8.600 13.089 1.00 0.00 O +HETATM11238 O HOH B1216 42.060 19.055 -33.477 1.00 0.00 O +HETATM11239 H1 HOH B1216 -19.474 7.923 12.598 1.00 0.00 H +HETATM11240 H1 HOH B1216 41.282 19.610 -33.534 1.00 0.00 H +HETATM11241 H2 HOH B1216 -20.588 8.941 12.472 1.00 0.00 H +HETATM11242 H2 HOH B1216 41.821 18.257 -33.949 1.00 0.00 H +HETATM11243 O HOH B1217 -12.612 2.932 -4.602 1.00 0.00 O +HETATM11244 O HOH B1217 50.192 21.146 -30.640 1.00 0.00 O +HETATM11245 H1 HOH B1217 -12.682 3.696 -5.173 1.00 0.00 H +HETATM11246 H1 HOH B1217 50.941 21.736 -30.729 1.00 0.00 H +HETATM11247 H2 HOH B1217 -12.296 2.232 -5.174 1.00 0.00 H +HETATM11248 H2 HOH B1217 50.470 20.339 -31.074 1.00 0.00 H +HETATM11249 O HOH B1218 -9.841 5.863 -11.254 1.00 0.00 O +HETATM11250 O HOH B1218 41.523 29.163 -32.648 1.00 0.00 O +HETATM11251 H1 HOH B1218 -9.217 5.857 -11.980 1.00 0.00 H +HETATM11252 H1 HOH B1218 40.860 29.408 -32.003 1.00 0.00 H +HETATM11253 H2 HOH B1218 -9.400 5.378 -10.556 1.00 0.00 H +HETATM11254 H2 HOH B1218 41.051 28.627 -33.285 1.00 0.00 H +HETATM11255 O HOH B1219 -22.783 -12.318 -8.007 1.00 0.00 O +HETATM11256 O HOH B1219 46.161 14.651 -32.060 1.00 0.00 O +HETATM11257 H1 HOH B1219 -22.459 -13.106 -8.442 1.00 0.00 H +HETATM11258 H1 HOH B1219 46.075 15.322 -32.738 1.00 0.00 H +HETATM11259 H2 HOH B1219 -21.997 -11.892 -7.664 1.00 0.00 H +HETATM11260 H2 HOH B1219 47.008 14.829 -31.652 1.00 0.00 H +HETATM11261 O HOH B1220 -19.994 -18.491 3.493 1.00 0.00 O +HETATM11262 O HOH B1220 44.001 33.278 -29.959 1.00 0.00 O +HETATM11263 H1 HOH B1220 -20.925 -18.354 3.319 1.00 0.00 H +HETATM11264 H1 HOH B1220 44.792 33.748 -30.223 1.00 0.00 H +HETATM11265 H2 HOH B1220 -19.604 -18.615 2.628 1.00 0.00 H +HETATM11266 H2 HOH B1220 43.282 33.812 -30.296 1.00 0.00 H +HETATM11267 O HOH B1221 -7.394 -5.805 15.240 1.00 0.00 O +HETATM11268 O HOH B1221 43.630 23.615 -38.858 1.00 0.00 O +HETATM11269 H1 HOH B1221 -6.552 -6.203 15.461 1.00 0.00 H +HETATM11270 H1 HOH B1221 44.312 24.229 -39.129 1.00 0.00 H +HETATM11271 H2 HOH B1221 -7.231 -5.340 14.419 1.00 0.00 H +HETATM11272 H2 HOH B1221 43.554 23.742 -37.912 1.00 0.00 H +HETATM11273 O HOH B1222 -13.353 -18.005 5.001 1.00 0.00 O +HETATM11274 O HOH B1222 44.220 29.822 -31.488 1.00 0.00 O +HETATM11275 H1 HOH B1222 -13.615 -17.084 4.994 1.00 0.00 H +HETATM11276 H1 HOH B1222 43.320 29.497 -31.523 1.00 0.00 H +HETATM11277 H2 HOH B1222 -12.680 -18.058 5.679 1.00 0.00 H +HETATM11278 H2 HOH B1222 44.129 30.769 -31.380 1.00 0.00 H +HETATM11279 O HOH B1223 -9.217 -19.506 -4.273 1.00 0.00 O +HETATM11280 O HOH B1223 44.134 39.364 -38.425 1.00 0.00 O +HETATM11281 H1 HOH B1223 -9.607 -18.758 -4.725 1.00 0.00 H +HETATM11282 H1 HOH B1223 44.888 39.630 -38.952 1.00 0.00 H +HETATM11283 H2 HOH B1223 -9.282 -20.226 -4.900 1.00 0.00 H +HETATM11284 H2 HOH B1223 44.290 39.760 -37.568 1.00 0.00 H +HETATM11285 O HOH B1224 -8.953 -6.151 -0.050 1.00 0.00 O +HETATM11286 O HOH B1224 39.666 37.070 -33.192 1.00 0.00 O +HETATM11287 H1 HOH B1224 -9.562 -6.205 0.687 1.00 0.00 H +HETATM11288 H1 HOH B1224 40.601 36.862 -33.190 1.00 0.00 H +HETATM11289 H2 HOH B1224 -9.504 -5.930 -0.801 1.00 0.00 H +HETATM11290 H2 HOH B1224 39.628 38.001 -33.410 1.00 0.00 H +HETATM11291 O HOH B1225 -17.497 6.740 -3.387 1.00 0.00 O +HETATM11292 O HOH B1225 45.278 21.656 -35.269 1.00 0.00 O +HETATM11293 H1 HOH B1225 -17.280 7.623 -3.089 1.00 0.00 H +HETATM11294 H1 HOH B1225 46.032 22.092 -34.872 1.00 0.00 H +HETATM11295 H2 HOH B1225 -17.355 6.764 -4.333 1.00 0.00 H +HETATM11296 H2 HOH B1225 44.906 21.128 -34.563 1.00 0.00 H +HETATM11297 O HOH B1226 -12.095 -11.110 13.815 1.00 0.00 O +HETATM11298 O HOH B1226 52.035 13.443 -24.097 1.00 0.00 O +HETATM11299 H1 HOH B1226 -12.496 -10.359 13.379 1.00 0.00 H +HETATM11300 H1 HOH B1226 52.738 14.093 -24.100 1.00 0.00 H +HETATM11301 H2 HOH B1226 -11.386 -10.734 14.337 1.00 0.00 H +HETATM11302 H2 HOH B1226 51.825 13.321 -23.171 1.00 0.00 H +HETATM11303 O HOH B1227 4.163 -4.615 -5.502 1.00 0.00 O +HETATM11304 O HOH B1227 47.273 17.941 -19.538 1.00 0.00 O +HETATM11305 H1 HOH B1227 4.077 -4.037 -6.260 1.00 0.00 H +HETATM11306 H1 HOH B1227 47.548 17.308 -18.874 1.00 0.00 H +HETATM11307 H2 HOH B1227 3.816 -4.105 -4.770 1.00 0.00 H +HETATM11308 H2 HOH B1227 47.559 18.787 -19.194 1.00 0.00 H +HETATM11309 O HOH B1228 -16.018 -13.802 -9.643 1.00 0.00 O +HETATM11310 O HOH B1228 43.452 19.519 -41.243 1.00 0.00 O +HETATM11311 H1 HOH B1228 -15.354 -13.280 -10.093 1.00 0.00 H +HETATM11312 H1 HOH B1228 44.327 19.209 -41.011 1.00 0.00 H +HETATM11313 H2 HOH B1228 -16.384 -13.209 -8.986 1.00 0.00 H +HETATM11314 H2 HOH B1228 42.998 19.608 -40.405 1.00 0.00 H +HETATM11315 O HOH B1229 0.013 -10.775 4.220 1.00 0.00 O +HETATM11316 O HOH B1229 49.116 18.174 -25.363 1.00 0.00 O +HETATM11317 H1 HOH B1229 0.349 -11.668 4.150 1.00 0.00 H +HETATM11318 H1 HOH B1229 48.200 18.287 -25.107 1.00 0.00 H +HETATM11319 H2 HOH B1229 -0.081 -10.627 5.161 1.00 0.00 H +HETATM11320 H2 HOH B1229 49.346 18.994 -25.800 1.00 0.00 H +HETATM11321 O HOH B1230 -16.578 -6.416 -6.053 1.00 0.00 O +HETATM11322 O HOH B1230 51.327 23.460 -21.636 1.00 0.00 O +HETATM11323 H1 HOH B1230 -17.213 -6.677 -5.386 1.00 0.00 H +HETATM11324 H1 HOH B1230 50.557 24.026 -21.692 1.00 0.00 H +HETATM11325 H2 HOH B1230 -16.007 -7.178 -6.152 1.00 0.00 H +HETATM11326 H2 HOH B1230 51.373 23.208 -20.714 1.00 0.00 H +HETATM11327 O HOH B1231 -15.286 -17.379 -0.844 1.00 0.00 O +HETATM11328 O HOH B1231 41.004 15.665 -38.605 1.00 0.00 O +HETATM11329 H1 HOH B1231 -15.106 -16.923 -1.666 1.00 0.00 H +HETATM11330 H1 HOH B1231 41.566 16.407 -38.828 1.00 0.00 H +HETATM11331 H2 HOH B1231 -14.599 -17.080 -0.247 1.00 0.00 H +HETATM11332 H2 HOH B1231 40.755 15.818 -37.693 1.00 0.00 H +HETATM11333 O HOH B1232 -8.521 -6.193 -4.134 1.00 0.00 O +HETATM11334 O HOH B1232 51.827 22.598 -18.818 1.00 0.00 O +HETATM11335 H1 HOH B1232 -9.207 -5.620 -4.476 1.00 0.00 H +HETATM11336 H1 HOH B1232 52.580 22.195 -18.386 1.00 0.00 H +HETATM11337 H2 HOH B1232 -8.970 -7.015 -3.937 1.00 0.00 H +HETATM11338 H2 HOH B1232 51.136 21.937 -18.762 1.00 0.00 H +HETATM11339 O HOH B1233 -16.723 -2.885 -0.643 1.00 0.00 O +HETATM11340 O HOH B1233 43.508 35.842 -19.434 1.00 0.00 O +HETATM11341 H1 HOH B1233 -17.239 -2.292 -0.096 1.00 0.00 H +HETATM11342 H1 HOH B1233 44.157 36.044 -20.108 1.00 0.00 H +HETATM11343 H2 HOH B1233 -16.758 -3.725 -0.185 1.00 0.00 H +HETATM11344 H2 HOH B1233 42.701 35.675 -19.921 1.00 0.00 H +HETATM11345 O HOH B1234 -1.917 -16.581 -10.481 1.00 0.00 O +HETATM11346 O HOH B1234 50.604 24.979 -19.190 1.00 0.00 O +HETATM11347 H1 HOH B1234 -2.690 -16.611 -11.045 1.00 0.00 H +HETATM11348 H1 HOH B1234 51.259 25.533 -19.615 1.00 0.00 H +HETATM11349 H2 HOH B1234 -1.574 -15.694 -10.592 1.00 0.00 H +HETATM11350 H2 HOH B1234 51.115 24.312 -18.732 1.00 0.00 H +HETATM11351 O HOH B1235 -3.143 0.315 1.802 1.00 0.00 O +HETATM11352 O HOH B1235 52.687 14.105 -39.451 1.00 0.00 O +HETATM11353 H1 HOH B1235 -3.496 0.852 2.512 1.00 0.00 H +HETATM11354 H1 HOH B1235 52.951 13.242 -39.132 1.00 0.00 H +HETATM11355 H2 HOH B1235 -2.424 0.835 1.442 1.00 0.00 H +HETATM11356 H2 HOH B1235 51.961 13.927 -40.050 1.00 0.00 H +HETATM11357 O HOH B1236 -17.164 -11.983 16.707 1.00 0.00 O +HETATM11358 O HOH B1236 47.771 22.864 -19.664 1.00 0.00 O +HETATM11359 H1 HOH B1236 -17.012 -11.444 17.483 1.00 0.00 H +HETATM11360 H1 HOH B1236 48.424 22.971 -20.356 1.00 0.00 H +HETATM11361 H2 HOH B1236 -16.307 -12.045 16.286 1.00 0.00 H +HETATM11362 H2 HOH B1236 47.456 23.751 -19.492 1.00 0.00 H +HETATM11363 O HOH B1237 -13.962 5.698 13.650 1.00 0.00 O +HETATM11364 O HOH B1237 44.928 14.563 -26.466 1.00 0.00 O +HETATM11365 H1 HOH B1237 -13.970 6.097 12.780 1.00 0.00 H +HETATM11366 H1 HOH B1237 44.106 14.580 -26.956 1.00 0.00 H +HETATM11367 H2 HOH B1237 -14.756 6.027 14.072 1.00 0.00 H +HETATM11368 H2 HOH B1237 44.659 14.524 -25.548 1.00 0.00 H +HETATM11369 O HOH B1238 -13.180 6.111 -11.587 1.00 0.00 O +HETATM11370 O HOH B1238 45.913 19.701 -30.547 1.00 0.00 O +HETATM11371 H1 HOH B1238 -13.121 7.061 -11.485 1.00 0.00 H +HETATM11372 H1 HOH B1238 46.469 18.929 -30.655 1.00 0.00 H +HETATM11373 H2 HOH B1238 -12.733 5.759 -10.818 1.00 0.00 H +HETATM11374 H2 HOH B1238 45.811 19.792 -29.599 1.00 0.00 H +HETATM11375 O HOH B1239 -19.685 -16.575 -0.798 1.00 0.00 O +HETATM11376 O HOH B1239 47.148 20.469 -18.512 1.00 0.00 O +HETATM11377 H1 HOH B1239 -20.538 -16.236 -1.072 1.00 0.00 H +HETATM11378 H1 HOH B1239 47.403 21.302 -18.910 1.00 0.00 H +HETATM11379 H2 HOH B1239 -19.141 -15.795 -0.691 1.00 0.00 H +HETATM11380 H2 HOH B1239 46.382 20.189 -19.013 1.00 0.00 H +HETATM11381 O HOH B1240 -11.225 -7.867 13.913 1.00 0.00 O +HETATM11382 O HOH B1240 48.460 15.910 -17.289 1.00 0.00 O +HETATM11383 H1 HOH B1240 -10.798 -8.139 13.100 1.00 0.00 H +HETATM11384 H1 HOH B1240 47.850 16.614 -17.071 1.00 0.00 H +HETATM11385 H2 HOH B1240 -10.510 -7.782 14.543 1.00 0.00 H +HETATM11386 H2 HOH B1240 47.918 15.246 -17.715 1.00 0.00 H +HETATM11387 O HOH B1241 -13.006 0.631 -0.165 1.00 0.00 O +HETATM11388 O HOH B1241 51.524 29.221 -18.279 1.00 0.00 O +HETATM11389 H1 HOH B1241 -13.027 1.400 -0.736 1.00 0.00 H +HETATM11390 H1 HOH B1241 51.216 28.652 -17.574 1.00 0.00 H +HETATM11391 H2 HOH B1241 -12.085 0.372 -0.146 1.00 0.00 H +HETATM11392 H2 HOH B1241 52.478 29.204 -18.202 1.00 0.00 H +HETATM11393 O HOH B1242 -8.801 -15.684 10.063 1.00 0.00 O +HETATM11394 O HOH B1242 47.938 27.652 -24.670 1.00 0.00 O +HETATM11395 H1 HOH B1242 -8.249 -15.043 9.615 1.00 0.00 H +HETATM11396 H1 HOH B1242 47.228 27.601 -25.310 1.00 0.00 H +HETATM11397 H2 HOH B1242 -9.105 -16.267 9.368 1.00 0.00 H +HETATM11398 H2 HOH B1242 48.588 28.224 -25.078 1.00 0.00 H +HETATM11399 O HOH B1243 -9.839 -0.660 -5.338 1.00 0.00 O +HETATM11400 O HOH B1243 50.308 39.053 -16.444 1.00 0.00 O +HETATM11401 H1 HOH B1243 -10.351 -1.225 -4.760 1.00 0.00 H +HETATM11402 H1 HOH B1243 51.001 39.586 -16.835 1.00 0.00 H +HETATM11403 H2 HOH B1243 -10.465 -0.006 -5.650 1.00 0.00 H +HETATM11404 H2 HOH B1243 49.966 39.591 -15.730 1.00 0.00 H +HETATM11405 O HOH B1244 -19.455 -6.106 -7.091 1.00 0.00 O +HETATM11406 O HOH B1244 41.302 33.434 -43.063 1.00 0.00 O +HETATM11407 H1 HOH B1244 -19.129 -6.905 -6.676 1.00 0.00 H +HETATM11408 H1 HOH B1244 41.723 33.683 -42.240 1.00 0.00 H +HETATM11409 H2 HOH B1244 -19.976 -5.678 -6.412 1.00 0.00 H +HETATM11410 H2 HOH B1244 42.012 33.079 -43.597 1.00 0.00 H +HETATM11411 O HOH B1245 -12.430 -15.255 5.286 1.00 0.00 O +HETATM11412 O HOH B1245 38.656 28.082 -41.712 1.00 0.00 O +HETATM11413 H1 HOH B1245 -11.561 -14.869 5.179 1.00 0.00 H +HETATM11414 H1 HOH B1245 38.785 29.030 -41.683 1.00 0.00 H +HETATM11415 H2 HOH B1245 -12.606 -15.194 6.225 1.00 0.00 H +HETATM11416 H2 HOH B1245 39.501 27.733 -41.993 1.00 0.00 H +HETATM11417 O HOH B1246 -21.372 3.535 -8.152 1.00 0.00 O +HETATM11418 O HOH B1246 41.292 17.989 -24.893 1.00 0.00 O +HETATM11419 H1 HOH B1246 -21.812 2.945 -7.540 1.00 0.00 H +HETATM11420 H1 HOH B1246 41.891 17.693 -24.207 1.00 0.00 H +HETATM11421 H2 HOH B1246 -20.581 3.064 -8.414 1.00 0.00 H +HETATM11422 H2 HOH B1246 40.817 17.200 -25.153 1.00 0.00 H +HETATM11423 O HOH B1247 -14.981 -14.188 0.415 1.00 0.00 O +HETATM11424 O HOH B1247 39.183 22.596 -39.870 1.00 0.00 O +HETATM11425 H1 HOH B1247 -15.904 -14.365 0.596 1.00 0.00 H +HETATM11426 H1 HOH B1247 38.350 22.228 -39.573 1.00 0.00 H +HETATM11427 H2 HOH B1247 -14.827 -14.576 -0.446 1.00 0.00 H +HETATM11428 H2 HOH B1247 39.090 23.539 -39.734 1.00 0.00 H +HETATM11429 O HOH B1248 -17.913 -1.139 1.066 1.00 0.00 O +HETATM11430 O HOH B1248 47.708 12.102 -17.490 1.00 0.00 O +HETATM11431 H1 HOH B1248 -18.575 -1.230 1.751 1.00 0.00 H +HETATM11432 H1 HOH B1248 47.523 12.156 -16.553 1.00 0.00 H +HETATM11433 H2 HOH B1248 -17.282 -0.515 1.424 1.00 0.00 H +HETATM11434 H2 HOH B1248 47.303 12.886 -17.861 1.00 0.00 H +HETATM11435 O HOH B1249 -11.645 -15.444 -0.110 1.00 0.00 O +HETATM11436 O HOH B1249 44.778 39.503 -20.641 1.00 0.00 O +HETATM11437 H1 HOH B1249 -10.816 -15.910 -0.222 1.00 0.00 H +HETATM11438 H1 HOH B1249 45.563 40.048 -20.591 1.00 0.00 H +HETATM11439 H2 HOH B1249 -12.002 -15.785 0.711 1.00 0.00 H +HETATM11440 H2 HOH B1249 44.796 39.136 -21.525 1.00 0.00 H +HETATM11441 O HOH B1250 -13.453 -4.671 -1.244 1.00 0.00 O +HETATM11442 O HOH B1250 45.918 26.736 -16.909 1.00 0.00 O +HETATM11443 H1 HOH B1250 -14.301 -5.078 -1.420 1.00 0.00 H +HETATM11444 H1 HOH B1250 46.241 26.198 -17.633 1.00 0.00 H +HETATM11445 H2 HOH B1250 -13.643 -3.734 -1.189 1.00 0.00 H +HETATM11446 H2 HOH B1250 46.163 27.630 -17.147 1.00 0.00 H +HETATM11447 O HOH B1251 -13.094 -11.534 -3.795 1.00 0.00 O +HETATM11448 O HOH B1251 38.264 19.002 -30.490 1.00 0.00 O +HETATM11449 H1 HOH B1251 -13.031 -12.243 -3.154 1.00 0.00 H +HETATM11450 H1 HOH B1251 37.753 19.623 -29.972 1.00 0.00 H +HETATM11451 H2 HOH B1251 -13.699 -10.907 -3.401 1.00 0.00 H +HETATM11452 H2 HOH B1251 37.612 18.421 -30.880 1.00 0.00 H +HETATM11453 O HOH B1252 -16.995 8.626 -11.465 1.00 0.00 O +HETATM11454 O HOH B1252 45.748 11.577 -39.733 1.00 0.00 O +HETATM11455 H1 HOH B1252 -17.691 8.101 -11.860 1.00 0.00 H +HETATM11456 H1 HOH B1252 45.198 11.648 -40.514 1.00 0.00 H +HETATM11457 H2 HOH B1252 -17.085 8.474 -10.524 1.00 0.00 H +HETATM11458 H2 HOH B1252 46.602 11.908 -40.011 1.00 0.00 H +HETATM11459 O HOH B1253 -8.682 -1.579 -8.596 1.00 0.00 O +HETATM11460 O HOH B1253 51.185 35.364 -16.859 1.00 0.00 O +HETATM11461 H1 HOH B1253 -8.505 -1.583 -9.536 1.00 0.00 H +HETATM11462 H1 HOH B1253 50.450 34.811 -17.123 1.00 0.00 H +HETATM11463 H2 HOH B1253 -8.124 -2.273 -8.244 1.00 0.00 H +HETATM11464 H2 HOH B1253 51.718 35.448 -17.650 1.00 0.00 H +HETATM11465 O HOH B1254 -18.365 -19.306 -8.682 1.00 0.00 O +HETATM11466 O HOH B1254 49.939 20.634 -18.145 1.00 0.00 O +HETATM11467 H1 HOH B1254 -17.516 -19.715 -8.851 1.00 0.00 H +HETATM11468 H1 HOH B1254 49.101 20.500 -18.587 1.00 0.00 H +HETATM11469 H2 HOH B1254 -18.211 -18.371 -8.814 1.00 0.00 H +HETATM11470 H2 HOH B1254 50.238 19.752 -17.925 1.00 0.00 H +HETATM11471 O HOH B1255 -14.960 -11.465 -6.581 1.00 0.00 O +HETATM11472 O HOH B1255 40.785 21.283 -28.027 1.00 0.00 O +HETATM11473 H1 HOH B1255 -14.471 -11.731 -5.802 1.00 0.00 H +HETATM11474 H1 HOH B1255 40.021 20.863 -27.633 1.00 0.00 H +HETATM11475 H2 HOH B1255 -14.353 -10.904 -7.064 1.00 0.00 H +HETATM11476 H2 HOH B1255 41.535 20.837 -27.632 1.00 0.00 H +HETATM11477 O HOH B1256 -13.404 -1.790 2.821 1.00 0.00 O +HETATM11478 O HOH B1256 51.933 27.660 -24.495 1.00 0.00 O +HETATM11479 H1 HOH B1256 -12.769 -2.303 2.321 1.00 0.00 H +HETATM11480 H1 HOH B1256 52.098 28.348 -25.141 1.00 0.00 H +HETATM11481 H2 HOH B1256 -14.233 -2.253 2.704 1.00 0.00 H +HETATM11482 H2 HOH B1256 52.295 26.868 -24.891 1.00 0.00 H +HETATM11483 O HOH B1257 -15.299 -10.105 -3.166 1.00 0.00 O +HETATM11484 O HOH B1257 47.051 11.228 -20.781 1.00 0.00 O +HETATM11485 H1 HOH B1257 -15.063 -9.865 -2.270 1.00 0.00 H +HETATM11486 H1 HOH B1257 47.426 11.109 -19.908 1.00 0.00 H +HETATM11487 H2 HOH B1257 -16.232 -10.316 -3.120 1.00 0.00 H +HETATM11488 H2 HOH B1257 47.801 11.434 -21.339 1.00 0.00 H +HETATM11489 O HOH B1258 -15.709 2.899 -7.418 1.00 0.00 O +HETATM11490 O HOH B1258 40.002 11.849 -20.553 1.00 0.00 O +HETATM11491 H1 HOH B1258 -15.208 2.517 -6.697 1.00 0.00 H +HETATM11492 H1 HOH B1258 40.673 12.401 -20.150 1.00 0.00 H +HETATM11493 H2 HOH B1258 -15.067 3.024 -8.117 1.00 0.00 H +HETATM11494 H2 HOH B1258 39.382 12.468 -20.937 1.00 0.00 H +HETATM11495 O HOH B1259 -12.181 -17.159 -6.496 1.00 0.00 O +HETATM11496 O HOH B1259 43.430 26.358 -36.081 1.00 0.00 O +HETATM11497 H1 HOH B1259 -11.789 -16.679 -5.766 1.00 0.00 H +HETATM11498 H1 HOH B1259 43.243 25.428 -35.956 1.00 0.00 H +HETATM11499 H2 HOH B1259 -11.546 -17.846 -6.701 1.00 0.00 H +HETATM11500 H2 HOH B1259 43.461 26.719 -35.195 1.00 0.00 H +HETATM11501 O HOH B1260 -21.608 -9.865 2.794 1.00 0.00 O +HETATM11502 O HOH B1260 45.174 24.659 -15.154 1.00 0.00 O +HETATM11503 H1 HOH B1260 -22.174 -9.393 2.183 1.00 0.00 H +HETATM11504 H1 HOH B1260 45.597 25.424 -15.545 1.00 0.00 H +HETATM11505 H2 HOH B1260 -22.214 -10.318 3.381 1.00 0.00 H +HETATM11506 H2 HOH B1260 44.688 25.009 -14.407 1.00 0.00 H +HETATM11507 O HOH B1261 -20.579 -14.257 5.401 1.00 0.00 O +HETATM11508 O HOH B1261 48.359 22.028 -24.187 1.00 0.00 O +HETATM11509 H1 HOH B1261 -19.836 -14.792 5.123 1.00 0.00 H +HETATM11510 H1 HOH B1261 47.857 21.238 -24.384 1.00 0.00 H +HETATM11511 H2 HOH B1261 -21.330 -14.632 4.940 1.00 0.00 H +HETATM11512 H2 HOH B1261 48.280 22.565 -24.976 1.00 0.00 H +HETATM11513 O HOH B1262 -17.107 -14.699 -2.375 1.00 0.00 O +HETATM11514 O HOH B1262 38.667 37.770 -14.575 1.00 0.00 O +HETATM11515 H1 HOH B1262 -17.722 -14.121 -2.827 1.00 0.00 H +HETATM11516 H1 HOH B1262 38.894 37.576 -15.485 1.00 0.00 H +HETATM11517 H2 HOH B1262 -16.731 -15.240 -3.069 1.00 0.00 H +HETATM11518 H2 HOH B1262 38.533 38.717 -14.558 1.00 0.00 H +HETATM11519 O HOH B1263 -19.882 -15.871 -4.534 1.00 0.00 O +HETATM11520 O HOH B1263 44.451 29.093 -14.272 1.00 0.00 O +HETATM11521 H1 HOH B1263 -20.553 -16.509 -4.294 1.00 0.00 H +HETATM11522 H1 HOH B1263 44.688 28.579 -13.500 1.00 0.00 H +HETATM11523 H2 HOH B1263 -19.620 -16.119 -5.420 1.00 0.00 H +HETATM11524 H2 HOH B1263 43.856 29.765 -13.940 1.00 0.00 H +HETATM11525 O HOH B1264 -6.166 -8.989 -2.053 1.00 0.00 O +HETATM11526 O HOH B1264 46.440 14.324 -18.439 1.00 0.00 O +HETATM11527 H1 HOH B1264 -5.582 -9.028 -2.810 1.00 0.00 H +HETATM11528 H1 HOH B1264 45.541 14.387 -18.116 1.00 0.00 H +HETATM11529 H2 HOH B1264 -7.043 -9.092 -2.420 1.00 0.00 H +HETATM11530 H2 HOH B1264 46.350 14.278 -19.391 1.00 0.00 H +HETATM11531 O HOH B1265 -11.756 -17.444 -10.499 1.00 0.00 O +HETATM11532 O HOH B1265 41.587 12.300 -13.493 1.00 0.00 O +HETATM11533 H1 HOH B1265 -12.124 -17.074 -11.301 1.00 0.00 H +HETATM11534 H1 HOH B1265 41.031 12.228 -12.718 1.00 0.00 H +HETATM11535 H2 HOH B1265 -11.097 -16.807 -10.221 1.00 0.00 H +HETATM11536 H2 HOH B1265 41.103 11.842 -14.180 1.00 0.00 H +HETATM11537 O HOH B1266 -20.376 -10.154 6.091 1.00 0.00 O +HETATM11538 O HOH B1266 48.662 24.216 -39.904 1.00 0.00 O +HETATM11539 H1 HOH B1266 -19.666 -10.697 5.747 1.00 0.00 H +HETATM11540 H1 HOH B1266 49.058 24.491 -40.730 1.00 0.00 H +HETATM11541 H2 HOH B1266 -20.236 -9.295 5.692 1.00 0.00 H +HETATM11542 H2 HOH B1266 48.230 23.387 -40.109 1.00 0.00 H +HETATM11543 O HOH B1267 -10.767 -10.493 -9.977 1.00 0.00 O +HETATM11544 O HOH B1267 50.286 11.458 -18.817 1.00 0.00 O +HETATM11545 H1 HOH B1267 -10.290 -11.240 -9.617 1.00 0.00 H +HETATM11546 H1 HOH B1267 50.927 11.365 -18.112 1.00 0.00 H +HETATM11547 H2 HOH B1267 -10.151 -9.762 -9.914 1.00 0.00 H +HETATM11548 H2 HOH B1267 49.519 11.844 -18.394 1.00 0.00 H +HETATM11549 O HOH B1268 -13.691 -8.901 -12.670 1.00 0.00 O +HETATM11550 O HOH B1268 44.848 20.646 -22.344 1.00 0.00 O +HETATM11551 H1 HOH B1268 -13.409 -8.221 -13.282 1.00 0.00 H +HETATM11552 H1 HOH B1268 43.924 20.803 -22.538 1.00 0.00 H +HETATM11553 H2 HOH B1268 -13.778 -8.447 -11.831 1.00 0.00 H +HETATM11554 H2 HOH B1268 44.856 20.358 -21.431 1.00 0.00 H +HETATM11555 O HOH B1269 -18.174 8.600 -5.753 1.00 0.00 O +HETATM11556 O HOH B1269 43.817 26.967 -19.555 1.00 0.00 O +HETATM11557 H1 HOH B1269 -18.749 9.136 -5.208 1.00 0.00 H +HETATM11558 H1 HOH B1269 44.697 26.882 -19.189 1.00 0.00 H +HETATM11559 H2 HOH B1269 -17.433 9.171 -5.956 1.00 0.00 H +HETATM11560 H2 HOH B1269 43.603 27.895 -19.454 1.00 0.00 H +HETATM11561 O HOH B1270 -8.733 -13.574 -4.158 1.00 0.00 O +HETATM11562 O HOH B1270 42.839 17.820 -37.759 1.00 0.00 O +HETATM11563 H1 HOH B1270 -8.752 -13.574 -3.201 1.00 0.00 H +HETATM11564 H1 HOH B1270 42.270 18.572 -37.594 1.00 0.00 H +HETATM11565 H2 HOH B1270 -7.831 -13.340 -4.379 1.00 0.00 H +HETATM11566 H2 HOH B1270 43.597 17.963 -37.193 1.00 0.00 H +HETATM11567 O HOH B1271 -8.209 0.142 -3.304 1.00 0.00 O +HETATM11568 O HOH B1271 40.523 28.667 -36.654 1.00 0.00 O +HETATM11569 H1 HOH B1271 -8.475 -0.082 -4.195 1.00 0.00 H +HETATM11570 H1 HOH B1271 40.920 29.512 -36.441 1.00 0.00 H +HETATM11571 H2 HOH B1271 -8.577 -0.555 -2.761 1.00 0.00 H +HETATM11572 H2 HOH B1271 41.037 28.340 -37.392 1.00 0.00 H +HETATM11573 O HOH B1272 -5.535 -0.497 0.544 1.00 0.00 O +HETATM11574 O HOH B1272 36.506 38.947 -41.928 1.00 0.00 O +HETATM11575 H1 HOH B1272 -4.719 -0.378 1.029 1.00 0.00 H +HETATM11576 H1 HOH B1272 36.806 39.459 -42.679 1.00 0.00 H +HETATM11577 H2 HOH B1272 -5.329 -0.215 -0.347 1.00 0.00 H +HETATM11578 H2 HOH B1272 36.666 38.037 -42.178 1.00 0.00 H +HETATM11579 O HOH B1273 -17.015 -5.238 0.961 1.00 0.00 O +HETATM11580 O HOH B1273 42.537 14.384 -27.674 1.00 0.00 O +HETATM11581 H1 HOH B1273 -17.631 -5.525 1.635 1.00 0.00 H +HETATM11582 H1 HOH B1273 42.055 14.936 -28.289 1.00 0.00 H +HETATM11583 H2 HOH B1273 -16.660 -6.051 0.600 1.00 0.00 H +HETATM11584 H2 HOH B1273 41.910 14.199 -26.975 1.00 0.00 H +HETATM11585 O HOH B1274 -2.213 -8.205 -4.451 1.00 0.00 O +HETATM11586 O HOH B1274 50.879 18.093 -17.812 1.00 0.00 O +HETATM11587 H1 HOH B1274 -2.169 -7.254 -4.543 1.00 0.00 H +HETATM11588 H1 HOH B1274 50.165 17.460 -17.741 1.00 0.00 H +HETATM11589 H2 HOH B1274 -1.554 -8.537 -5.061 1.00 0.00 H +HETATM11590 H2 HOH B1274 51.350 18.018 -16.982 1.00 0.00 H +HETATM11591 O HOH B1275 -22.796 -18.349 -0.766 1.00 0.00 O +HETATM11592 O HOH B1275 51.780 26.649 -36.232 1.00 0.00 O +HETATM11593 H1 HOH B1275 -22.702 -18.788 -1.611 1.00 0.00 H +HETATM11594 H1 HOH B1275 51.075 26.355 -36.810 1.00 0.00 H +HETATM11595 H2 HOH B1275 -22.591 -17.432 -0.947 1.00 0.00 H +HETATM11596 H2 HOH B1275 51.338 26.891 -35.418 1.00 0.00 H +HETATM11597 O HOH B1276 -14.574 -6.623 7.557 1.00 0.00 O +HETATM11598 O HOH B1276 51.071 9.975 -29.916 1.00 0.00 O +HETATM11599 H1 HOH B1276 -14.460 -7.573 7.545 1.00 0.00 H +HETATM11600 H1 HOH B1276 51.736 9.325 -29.687 1.00 0.00 H +HETATM11601 H2 HOH B1276 -14.147 -6.320 6.755 1.00 0.00 H +HETATM11602 H2 HOH B1276 51.216 10.694 -29.302 1.00 0.00 H +HETATM11603 O HOH B1277 -18.494 -9.052 15.208 1.00 0.00 O +HETATM11604 O HOH B1277 50.024 28.009 -32.405 1.00 0.00 O +HETATM11605 H1 HOH B1277 -17.687 -8.977 15.716 1.00 0.00 H +HETATM11606 H1 HOH B1277 49.999 27.957 -31.450 1.00 0.00 H +HETATM11607 H2 HOH B1277 -19.176 -9.210 15.861 1.00 0.00 H +HETATM11608 H2 HOH B1277 49.915 27.103 -32.697 1.00 0.00 H +HETATM11609 O HOH B1278 -11.741 -7.040 1.189 1.00 0.00 O +HETATM11610 O HOH B1278 50.261 32.957 -32.979 1.00 0.00 O +HETATM11611 H1 HOH B1278 -12.109 -6.848 0.326 1.00 0.00 H +HETATM11612 H1 HOH B1278 50.449 33.422 -33.795 1.00 0.00 H +HETATM11613 H2 HOH B1278 -11.390 -7.927 1.108 1.00 0.00 H +HETATM11614 H2 HOH B1278 50.384 32.033 -33.196 1.00 0.00 H +HETATM11615 O HOH B1279 -14.229 -11.642 -10.199 1.00 0.00 O +HETATM11616 O HOH B1279 50.944 21.869 -26.811 1.00 0.00 O +HETATM11617 H1 HOH B1279 -13.572 -11.581 -10.892 1.00 0.00 H +HETATM11618 H1 HOH B1279 50.563 22.627 -26.367 1.00 0.00 H +HETATM11619 H2 HOH B1279 -13.778 -11.333 -9.413 1.00 0.00 H +HETATM11620 H2 HOH B1279 51.801 21.756 -26.400 1.00 0.00 H +HETATM11621 O HOH B1280 -19.665 -4.766 9.983 1.00 0.00 O +HETATM11622 O HOH B1280 45.344 27.078 -42.501 1.00 0.00 O +HETATM11623 H1 HOH B1280 -19.808 -4.286 9.167 1.00 0.00 H +HETATM11624 H1 HOH B1280 46.109 26.703 -42.937 1.00 0.00 H +HETATM11625 H2 HOH B1280 -19.401 -4.095 10.612 1.00 0.00 H +HETATM11626 H2 HOH B1280 45.706 27.575 -41.767 1.00 0.00 H +HETATM11627 O HOH B1281 -21.457 -3.731 1.218 1.00 0.00 O +HETATM11628 O HOH B1281 45.271 37.641 -18.173 1.00 0.00 O +HETATM11629 H1 HOH B1281 -20.844 -3.081 1.560 1.00 0.00 H +HETATM11630 H1 HOH B1281 45.085 37.391 -19.078 1.00 0.00 H +HETATM11631 H2 HOH B1281 -22.127 -3.811 1.897 1.00 0.00 H +HETATM11632 H2 HOH B1281 46.018 38.236 -18.237 1.00 0.00 H +HETATM11633 O HOH B1282 -14.399 -18.565 -3.979 1.00 0.00 O +HETATM11634 O HOH B1282 46.993 19.744 -24.390 1.00 0.00 O +HETATM11635 H1 HOH B1282 -13.486 -18.402 -4.216 1.00 0.00 H +HETATM11636 H1 HOH B1282 46.379 19.086 -24.715 1.00 0.00 H +HETATM11637 H2 HOH B1282 -14.356 -18.931 -3.096 1.00 0.00 H +HETATM11638 H2 HOH B1282 46.841 19.769 -23.445 1.00 0.00 H +HETATM11639 O HOH B1283 -11.856 -10.794 -6.101 1.00 0.00 O +HETATM11640 O HOH B1283 50.015 30.749 -42.094 1.00 0.00 O +HETATM11641 H1 HOH B1283 -11.448 -11.230 -6.850 1.00 0.00 H +HETATM11642 H1 HOH B1283 49.145 31.034 -42.373 1.00 0.00 H +HETATM11643 H2 HOH B1283 -11.754 -11.413 -5.378 1.00 0.00 H +HETATM11644 H2 HOH B1283 50.477 30.555 -42.909 1.00 0.00 H +HETATM11645 O HOH B1284 -3.690 -5.631 -2.287 1.00 0.00 O +HETATM11646 O HOH B1284 46.405 19.781 -27.790 1.00 0.00 O +HETATM11647 H1 HOH B1284 -3.902 -5.214 -1.452 1.00 0.00 H +HETATM11648 H1 HOH B1284 47.338 19.974 -27.884 1.00 0.00 H +HETATM11649 H2 HOH B1284 -4.541 -5.830 -2.678 1.00 0.00 H +HETATM11650 H2 HOH B1284 46.375 19.003 -27.234 1.00 0.00 H +HETATM11651 O HOH B1285 -6.121 -9.373 14.452 1.00 0.00 O +HETATM11652 O HOH B1285 46.974 23.008 -14.261 1.00 0.00 O +HETATM11653 H1 HOH B1285 -6.432 -9.313 13.549 1.00 0.00 H +HETATM11654 H1 HOH B1285 46.334 23.555 -14.716 1.00 0.00 H +HETATM11655 H2 HOH B1285 -5.173 -9.259 14.388 1.00 0.00 H +HETATM11656 H2 HOH B1285 47.532 22.661 -14.957 1.00 0.00 H +HETATM11657 O HOH B1286 -19.306 -7.988 5.000 1.00 0.00 O +HETATM11658 O HOH B1286 52.591 26.428 -20.515 1.00 0.00 O +HETATM11659 H1 HOH B1286 -18.540 -8.470 4.688 1.00 0.00 H +HETATM11660 H1 HOH B1286 52.435 27.351 -20.314 1.00 0.00 H +HETATM11661 H2 HOH B1286 -19.683 -7.600 4.210 1.00 0.00 H +HETATM11662 H2 HOH B1286 53.491 26.402 -20.839 1.00 0.00 H +HETATM11663 O HOH B1287 -19.902 -13.195 7.950 1.00 0.00 O +HETATM11664 O HOH B1287 51.462 13.125 -41.652 1.00 0.00 O +HETATM11665 H1 HOH B1287 -19.996 -13.469 7.037 1.00 0.00 H +HETATM11666 H1 HOH B1287 52.021 12.349 -41.690 1.00 0.00 H +HETATM11667 H2 HOH B1287 -19.912 -12.239 7.916 1.00 0.00 H +HETATM11668 H2 HOH B1287 51.117 13.216 -42.540 1.00 0.00 H +HETATM11669 O HOH B1288 -7.573 -11.349 8.768 1.00 0.00 O +HETATM11670 O HOH B1288 49.521 29.534 -25.895 1.00 0.00 O +HETATM11671 H1 HOH B1288 -8.246 -11.923 8.402 1.00 0.00 H +HETATM11672 H1 HOH B1288 49.448 30.339 -26.408 1.00 0.00 H +HETATM11673 H2 HOH B1288 -6.988 -11.938 9.244 1.00 0.00 H +HETATM11674 H2 HOH B1288 50.333 29.128 -26.200 1.00 0.00 H +HETATM11675 O HOH B1289 -7.038 -18.871 4.227 1.00 0.00 O +HETATM11676 O HOH B1289 46.147 16.992 -27.218 1.00 0.00 O +HETATM11677 H1 HOH B1289 -7.226 -18.021 4.625 1.00 0.00 H +HETATM11678 H1 HOH B1289 46.172 16.138 -26.786 1.00 0.00 H +HETATM11679 H2 HOH B1289 -7.780 -19.422 4.475 1.00 0.00 H +HETATM11680 H2 HOH B1289 45.769 16.814 -28.079 1.00 0.00 H +HETATM11681 O HOH B1290 -20.015 4.463 -0.012 1.00 0.00 O +HETATM11682 O HOH B1290 51.539 37.459 -22.215 1.00 0.00 O +HETATM11683 H1 HOH B1290 -19.190 4.895 -0.235 1.00 0.00 H +HETATM11684 H1 HOH B1290 51.089 36.761 -22.691 1.00 0.00 H +HETATM11685 H2 HOH B1290 -20.498 5.114 0.496 1.00 0.00 H +HETATM11686 H2 HOH B1290 50.926 37.713 -21.526 1.00 0.00 H +HETATM11687 O HOH B1291 -18.286 -5.328 -1.702 1.00 0.00 O +HETATM11688 O HOH B1291 51.186 14.003 -17.030 1.00 0.00 O +HETATM11689 H1 HOH B1291 -18.905 -4.809 -2.215 1.00 0.00 H +HETATM11690 H1 HOH B1291 50.491 14.661 -17.019 1.00 0.00 H +HETATM11691 H2 HOH B1291 -18.376 -4.994 -0.809 1.00 0.00 H +HETATM11692 H2 HOH B1291 51.419 13.915 -17.954 1.00 0.00 H +HETATM11693 O HOH B1292 -10.931 -4.013 -4.641 1.00 0.00 O +HETATM11694 O HOH B1292 45.006 17.898 -14.888 1.00 0.00 O +HETATM11695 H1 HOH B1292 -10.993 -4.245 -5.567 1.00 0.00 H +HETATM11696 H1 HOH B1292 44.430 17.991 -15.647 1.00 0.00 H +HETATM11697 H2 HOH B1292 -11.592 -3.332 -4.519 1.00 0.00 H +HETATM11698 H2 HOH B1292 45.815 18.340 -15.145 1.00 0.00 H +HETATM11699 O HOH B1293 -15.870 -16.048 -4.533 1.00 0.00 O +HETATM11700 O HOH B1293 43.575 16.911 -23.409 1.00 0.00 O +HETATM11701 H1 HOH B1293 -15.509 -15.732 -5.361 1.00 0.00 H +HETATM11702 H1 HOH B1293 43.552 15.955 -23.436 1.00 0.00 H +HETATM11703 H2 HOH B1293 -15.391 -16.858 -4.356 1.00 0.00 H +HETATM11704 H2 HOH B1293 44.415 17.120 -22.999 1.00 0.00 H +HETATM11705 O HOH B1294 -15.150 9.772 6.409 1.00 0.00 O +HETATM11706 O HOH B1294 45.458 37.043 -37.744 1.00 0.00 O +HETATM11707 H1 HOH B1294 -15.251 9.133 5.704 1.00 0.00 H +HETATM11708 H1 HOH B1294 44.561 37.261 -37.998 1.00 0.00 H +HETATM11709 H2 HOH B1294 -14.599 10.459 6.033 1.00 0.00 H +HETATM11710 H2 HOH B1294 45.996 37.357 -38.471 1.00 0.00 H +HETATM11711 O HOH B1295 -18.474 5.987 2.639 1.00 0.00 O +HETATM11712 O HOH B1295 36.750 15.868 -33.504 1.00 0.00 O +HETATM11713 H1 HOH B1295 -19.395 6.215 2.514 1.00 0.00 H +HETATM11714 H1 HOH B1295 36.277 16.135 -34.292 1.00 0.00 H +HETATM11715 H2 HOH B1295 -18.116 5.941 1.753 1.00 0.00 H +HETATM11716 H2 HOH B1295 37.549 16.395 -33.513 1.00 0.00 H +HETATM11717 O HOH B1296 -20.200 -12.146 -6.587 1.00 0.00 O +HETATM11718 O HOH B1296 46.780 32.721 -22.362 1.00 0.00 O +HETATM11719 H1 HOH B1296 -20.772 -11.855 -5.877 1.00 0.00 H +HETATM11720 H1 HOH B1296 46.813 31.773 -22.239 1.00 0.00 H +HETATM11721 H2 HOH B1296 -20.049 -11.360 -7.112 1.00 0.00 H +HETATM11722 H2 HOH B1296 46.149 32.849 -23.071 1.00 0.00 H +HETATM11723 O HOH B1297 -3.441 -12.064 4.708 1.00 0.00 O +HETATM11724 O HOH B1297 46.715 35.521 -35.820 1.00 0.00 O +HETATM11725 H1 HOH B1297 -3.882 -11.746 5.496 1.00 0.00 H +HETATM11726 H1 HOH B1297 46.522 36.003 -35.017 1.00 0.00 H +HETATM11727 H2 HOH B1297 -3.076 -11.277 4.303 1.00 0.00 H +HETATM11728 H2 HOH B1297 46.388 36.084 -36.522 1.00 0.00 H +HETATM11729 O HOH B1298 -20.825 9.009 1.243 1.00 0.00 O +HETATM11730 O HOH B1298 38.303 28.597 -32.169 1.00 0.00 O +HETATM11731 H1 HOH B1298 -20.919 8.545 0.411 1.00 0.00 H +HETATM11732 H1 HOH B1298 38.812 29.144 -31.571 1.00 0.00 H +HETATM11733 H2 HOH B1298 -20.294 9.777 1.031 1.00 0.00 H +HETATM11734 H2 HOH B1298 38.683 28.767 -33.031 1.00 0.00 H +HETATM11735 O HOH B1299 -16.726 -4.597 -12.584 1.00 0.00 O +HETATM11736 O HOH B1299 49.595 25.346 -37.354 1.00 0.00 O +HETATM11737 H1 HOH B1299 -16.234 -5.280 -12.129 1.00 0.00 H +HETATM11738 H1 HOH B1299 49.746 24.408 -37.468 1.00 0.00 H +HETATM11739 H2 HOH B1299 -16.222 -3.797 -12.434 1.00 0.00 H +HETATM11740 H2 HOH B1299 49.011 25.584 -38.074 1.00 0.00 H +HETATM11741 O HOH B1300 -14.600 -17.302 -7.504 1.00 0.00 O +HETATM11742 O HOH B1300 37.796 14.491 -31.055 1.00 0.00 O +HETATM11743 H1 HOH B1300 -13.751 -17.451 -7.086 1.00 0.00 H +HETATM11744 H1 HOH B1300 37.320 14.832 -31.812 1.00 0.00 H +HETATM11745 H2 HOH B1300 -14.572 -17.831 -8.301 1.00 0.00 H +HETATM11746 H2 HOH B1300 37.472 15.005 -30.316 1.00 0.00 H +HETATM11747 O HOH B1301 -15.346 -3.787 2.465 1.00 0.00 O +HETATM11748 O HOH B1301 45.350 37.884 -34.529 1.00 0.00 O +HETATM11749 H1 HOH B1301 -15.643 -4.176 3.287 1.00 0.00 H +HETATM11750 H1 HOH B1301 45.050 37.876 -35.437 1.00 0.00 H +HETATM11751 H2 HOH B1301 -15.969 -4.105 1.811 1.00 0.00 H +HETATM11752 H2 HOH B1301 44.775 38.512 -34.092 1.00 0.00 H +HETATM11753 O HOH B1302 -11.380 -14.107 7.760 1.00 0.00 O +HETATM11754 O HOH B1302 47.356 30.202 -21.874 1.00 0.00 O +HETATM11755 H1 HOH B1302 -11.105 -13.193 7.689 1.00 0.00 H +HETATM11756 H1 HOH B1302 47.249 29.329 -22.251 1.00 0.00 H +HETATM11757 H2 HOH B1302 -10.917 -14.437 8.530 1.00 0.00 H +HETATM11758 H2 HOH B1302 47.970 30.077 -21.149 1.00 0.00 H +HETATM11759 O HOH B1303 -10.380 -10.167 15.951 1.00 0.00 O +HETATM11760 O HOH B1303 49.488 16.553 -40.675 1.00 0.00 O +HETATM11761 H1 HOH B1303 -9.653 -10.727 16.223 1.00 0.00 H +HETATM11762 H1 HOH B1303 48.696 17.016 -40.951 1.00 0.00 H +HETATM11763 H2 HOH B1303 -10.018 -9.632 15.244 1.00 0.00 H +HETATM11764 H2 HOH B1303 49.179 15.908 -40.039 1.00 0.00 H +HETATM11765 O HOH B1304 -9.365 -13.069 14.903 1.00 0.00 O +HETATM11766 O HOH B1304 40.628 39.334 -24.901 1.00 0.00 O +HETATM11767 H1 HOH B1304 -9.140 -13.144 15.830 1.00 0.00 H +HETATM11768 H1 HOH B1304 40.762 39.483 -23.965 1.00 0.00 H +HETATM11769 H2 HOH B1304 -10.222 -13.489 14.829 1.00 0.00 H +HETATM11770 H2 HOH B1304 40.243 40.150 -25.221 1.00 0.00 H +HETATM11771 O HOH B1305 -4.596 -3.165 -6.352 1.00 0.00 O +HETATM11772 O HOH B1305 46.134 29.681 -37.035 1.00 0.00 O +HETATM11773 H1 HOH B1305 -4.746 -2.390 -6.892 1.00 0.00 H +HETATM11774 H1 HOH B1305 45.484 29.328 -37.642 1.00 0.00 H +HETATM11775 H2 HOH B1305 -5.242 -3.097 -5.649 1.00 0.00 H +HETATM11776 H2 HOH B1305 45.623 30.192 -36.407 1.00 0.00 H +HETATM11777 O HOH B1306 0.555 -4.866 -3.558 1.00 0.00 O +HETATM11778 O HOH B1306 48.719 14.940 -38.481 1.00 0.00 O +HETATM11779 H1 HOH B1306 0.944 -5.599 -3.080 1.00 0.00 H +HETATM11780 H1 HOH B1306 49.311 14.931 -37.729 1.00 0.00 H +HETATM11781 H2 HOH B1306 0.956 -4.905 -4.426 1.00 0.00 H +HETATM11782 H2 HOH B1306 48.026 14.322 -38.248 1.00 0.00 H +HETATM11783 O HOH B1307 -18.630 -8.636 -0.859 1.00 0.00 O +HETATM11784 O HOH B1307 38.955 34.419 -23.777 1.00 0.00 O +HETATM11785 H1 HOH B1307 -18.862 -8.417 0.044 1.00 0.00 H +HETATM11786 H1 HOH B1307 39.834 34.043 -23.822 1.00 0.00 H +HETATM11787 H2 HOH B1307 -17.787 -8.206 -1.000 1.00 0.00 H +HETATM11788 H2 HOH B1307 39.045 35.287 -24.170 1.00 0.00 H +HETATM11789 O HOH B1308 4.699 -17.818 0.435 1.00 0.00 O +HETATM11790 O HOH B1308 35.666 31.292 -38.446 1.00 0.00 O +HETATM11791 H1 HOH B1308 4.818 -17.463 1.316 1.00 0.00 H +HETATM11792 H1 HOH B1308 36.559 30.969 -38.562 1.00 0.00 H +HETATM11793 H2 HOH B1308 5.588 -17.959 0.110 1.00 0.00 H +HETATM11794 H2 HOH B1308 35.118 30.651 -38.900 1.00 0.00 H +HETATM11795 O HOH B1309 -9.025 -12.324 0.425 1.00 0.00 O +HETATM11796 O HOH B1309 51.389 35.696 -38.399 1.00 0.00 O +HETATM11797 H1 HOH B1309 -8.866 -13.044 -0.185 1.00 0.00 H +HETATM11798 H1 HOH B1309 51.269 34.914 -38.939 1.00 0.00 H +HETATM11799 H2 HOH B1309 -8.152 -12.058 0.714 1.00 0.00 H +HETATM11800 H2 HOH B1309 50.548 35.813 -37.956 1.00 0.00 H +HETATM11801 O HOH B1310 -23.172 -2.374 16.304 1.00 0.00 O +HETATM11802 O HOH B1310 49.846 30.143 -29.954 1.00 0.00 O +HETATM11803 H1 HOH B1310 -22.467 -2.088 16.884 1.00 0.00 H +HETATM11804 H1 HOH B1310 50.089 31.030 -30.220 1.00 0.00 H +HETATM11805 H2 HOH B1310 -22.725 -2.816 15.583 1.00 0.00 H +HETATM11806 H2 HOH B1310 50.673 29.733 -29.700 1.00 0.00 H +HETATM11807 O HOH B1311 -21.896 -6.753 -1.628 1.00 0.00 O +HETATM11808 O HOH B1311 48.471 34.787 -21.242 1.00 0.00 O +HETATM11809 H1 HOH B1311 -21.405 -6.868 -0.814 1.00 0.00 H +HETATM11810 H1 HOH B1311 48.116 34.068 -21.765 1.00 0.00 H +HETATM11811 H2 HOH B1311 -21.979 -5.804 -1.725 1.00 0.00 H +HETATM11812 H2 HOH B1311 48.955 35.323 -21.870 1.00 0.00 H +HETATM11813 O HOH B1312 -20.291 -9.214 -2.954 1.00 0.00 O +HETATM11814 O HOH B1312 40.306 32.304 -26.560 1.00 0.00 O +HETATM11815 H1 HOH B1312 -21.014 -8.603 -2.817 1.00 0.00 H +HETATM11816 H1 HOH B1312 40.905 33.050 -26.529 1.00 0.00 H +HETATM11817 H2 HOH B1312 -19.685 -9.034 -2.234 1.00 0.00 H +HETATM11818 H2 HOH B1312 40.839 31.558 -26.284 1.00 0.00 H +HETATM11819 O HOH B1313 -21.902 -17.917 -3.659 1.00 0.00 O +HETATM11820 O HOH B1313 41.426 31.211 -36.380 1.00 0.00 O +HETATM11821 H1 HOH B1313 -22.451 -17.179 -3.926 1.00 0.00 H +HETATM11822 H1 HOH B1313 42.082 31.594 -35.798 1.00 0.00 H +HETATM11823 H2 HOH B1313 -22.490 -18.672 -3.678 1.00 0.00 H +HETATM11824 H2 HOH B1313 40.610 31.249 -35.881 1.00 0.00 H +HETATM11825 O HOH B1314 -21.352 -4.096 -1.549 1.00 0.00 O +HETATM11826 O HOH B1314 37.938 28.601 -37.621 1.00 0.00 O +HETATM11827 H1 HOH B1314 -21.397 -4.026 -0.595 1.00 0.00 H +HETATM11828 H1 HOH B1314 37.291 28.440 -36.933 1.00 0.00 H +HETATM11829 H2 HOH B1314 -21.263 -3.192 -1.852 1.00 0.00 H +HETATM11830 H2 HOH B1314 38.783 28.466 -37.192 1.00 0.00 H +HETATM11831 O HOH B1315 -11.798 -5.995 3.596 1.00 0.00 O +HETATM11832 O HOH B1315 49.934 38.596 -35.773 1.00 0.00 O +HETATM11833 H1 HOH B1315 -11.684 -6.441 2.756 1.00 0.00 H +HETATM11834 H1 HOH B1315 50.384 37.961 -35.217 1.00 0.00 H +HETATM11835 H2 HOH B1315 -10.979 -5.517 3.727 1.00 0.00 H +HETATM11836 H2 HOH B1315 49.595 38.078 -36.503 1.00 0.00 H +HETATM11837 O HOH B1316 -8.661 -8.123 14.880 1.00 0.00 O +HETATM11838 O HOH B1316 42.124 28.718 -40.765 1.00 0.00 O +HETATM11839 H1 HOH B1316 -7.824 -8.583 14.953 1.00 0.00 H +HETATM11840 H1 HOH B1316 41.532 29.333 -41.198 1.00 0.00 H +HETATM11841 H2 HOH B1316 -8.459 -7.219 15.122 1.00 0.00 H +HETATM11842 H2 HOH B1316 41.625 27.903 -40.710 1.00 0.00 H +HETATM11843 O HOH B1317 -14.877 -4.255 -9.271 1.00 0.00 O +HETATM11844 O HOH B1317 41.480 37.202 -13.206 1.00 0.00 O +HETATM11845 H1 HOH B1317 -14.606 -4.387 -8.362 1.00 0.00 H +HETATM11846 H1 HOH B1317 40.884 37.365 -13.938 1.00 0.00 H +HETATM11847 H2 HOH B1317 -14.466 -3.429 -9.526 1.00 0.00 H +HETATM11848 H2 HOH B1317 40.990 36.623 -12.622 1.00 0.00 H +HETATM11849 O HOH B1318 -16.327 -1.902 4.125 1.00 0.00 O +HETATM11850 O HOH B1318 52.065 28.881 -21.902 1.00 0.00 O +HETATM11851 H1 HOH B1318 -16.559 -2.609 4.727 1.00 0.00 H +HETATM11852 H1 HOH B1318 52.132 28.170 -22.539 1.00 0.00 H +HETATM11853 H2 HOH B1318 -16.130 -2.345 3.300 1.00 0.00 H +HETATM11854 H2 HOH B1318 51.322 29.404 -22.203 1.00 0.00 H +HETATM11855 O HOH B1319 -16.352 -19.135 0.918 1.00 0.00 O +HETATM11856 O HOH B1319 42.893 32.903 -39.753 1.00 0.00 O +HETATM11857 H1 HOH B1319 -16.185 -18.382 0.351 1.00 0.00 H +HETATM11858 H1 HOH B1319 43.201 33.666 -40.241 1.00 0.00 H +HETATM11859 H2 HOH B1319 -15.787 -18.992 1.679 1.00 0.00 H +HETATM11860 H2 HOH B1319 43.274 33.006 -38.881 1.00 0.00 H +HETATM11861 O HOH B1320 -12.042 3.253 -9.113 1.00 0.00 O +HETATM11862 O HOH B1320 46.004 33.292 -26.027 1.00 0.00 O +HETATM11863 H1 HOH B1320 -12.801 2.737 -9.384 1.00 0.00 H +HETATM11864 H1 HOH B1320 45.256 33.021 -25.495 1.00 0.00 H +HETATM11865 H2 HOH B1320 -11.297 2.820 -9.529 1.00 0.00 H +HETATM11866 H2 HOH B1320 46.142 32.565 -26.635 1.00 0.00 H +HETATM11867 O HOH B1321 -20.516 8.081 -7.035 1.00 0.00 O +HETATM11868 O HOH B1321 51.073 34.915 -29.131 1.00 0.00 O +HETATM11869 H1 HOH B1321 -20.839 8.936 -7.320 1.00 0.00 H +HETATM11870 H1 HOH B1321 51.874 35.025 -29.643 1.00 0.00 H +HETATM11871 H2 HOH B1321 -19.632 8.253 -6.713 1.00 0.00 H +HETATM11872 H2 HOH B1321 50.709 34.082 -29.431 1.00 0.00 H +HETATM11873 O HOH B1322 -22.249 1.945 4.715 1.00 0.00 O +HETATM11874 O HOH B1322 44.795 15.252 -37.397 1.00 0.00 O +HETATM11875 H1 HOH B1322 -21.530 1.623 4.173 1.00 0.00 H +HETATM11876 H1 HOH B1322 44.479 15.485 -38.270 1.00 0.00 H +HETATM11877 H2 HOH B1322 -22.065 2.877 4.830 1.00 0.00 H +HETATM11878 H2 HOH B1322 45.047 14.332 -37.470 1.00 0.00 H +HETATM11879 O HOH B1323 -5.381 -11.839 -7.176 1.00 0.00 O +HETATM11880 O HOH B1323 39.901 29.961 -30.576 1.00 0.00 O +HETATM11881 H1 HOH B1323 -4.463 -11.808 -6.905 1.00 0.00 H +HETATM11882 H1 HOH B1323 39.472 30.770 -30.299 1.00 0.00 H +HETATM11883 H2 HOH B1323 -5.527 -12.751 -7.425 1.00 0.00 H +HETATM11884 H2 HOH B1323 40.662 29.884 -30.000 1.00 0.00 H +HETATM11885 O HOH B1324 -18.569 -4.108 -8.833 1.00 0.00 O +HETATM11886 O HOH B1324 38.875 25.298 -39.935 1.00 0.00 O +HETATM11887 H1 HOH B1324 -17.777 -4.544 -9.147 1.00 0.00 H +HETATM11888 H1 HOH B1324 39.264 25.956 -40.511 1.00 0.00 H +HETATM11889 H2 HOH B1324 -18.754 -4.525 -7.991 1.00 0.00 H +HETATM11890 H2 HOH B1324 39.428 25.306 -39.154 1.00 0.00 H +HETATM11891 O HOH B1325 -8.737 -8.535 -9.422 1.00 0.00 O +HETATM11892 O HOH B1325 39.807 27.595 -34.216 1.00 0.00 O +HETATM11893 H1 HOH B1325 -7.917 -9.012 -9.299 1.00 0.00 H +HETATM11894 H1 HOH B1325 39.859 27.976 -35.092 1.00 0.00 H +HETATM11895 H2 HOH B1325 -8.908 -8.127 -8.572 1.00 0.00 H +HETATM11896 H2 HOH B1325 39.220 26.846 -34.314 1.00 0.00 H +HETATM11897 O HOH B1326 -10.751 -5.128 -1.889 1.00 0.00 O +HETATM11898 O HOH B1326 46.792 39.177 -29.046 1.00 0.00 O +HETATM11899 H1 HOH B1326 -11.536 -4.816 -1.439 1.00 0.00 H +HETATM11900 H1 HOH B1326 47.588 38.836 -28.638 1.00 0.00 H +HETATM11901 H2 HOH B1326 -10.871 -4.855 -2.798 1.00 0.00 H +HETATM11902 H2 HOH B1326 46.457 39.820 -28.420 1.00 0.00 H +HETATM11903 O HOH B1327 -17.637 -9.777 3.767 1.00 0.00 O +HETATM11904 O HOH B1327 46.899 39.238 -42.391 1.00 0.00 O +HETATM11905 H1 HOH B1327 -16.701 -9.974 3.729 1.00 0.00 H +HETATM11906 H1 HOH B1327 46.772 38.915 -43.283 1.00 0.00 H +HETATM11907 H2 HOH B1327 -18.041 -10.588 4.076 1.00 0.00 H +HETATM11908 H2 HOH B1327 46.354 40.024 -42.341 1.00 0.00 H +HETATM11909 O HOH B1328 -15.270 -0.456 8.955 1.00 0.00 O +HETATM11910 O HOH B1328 45.792 24.150 -25.212 1.00 0.00 O +HETATM11911 H1 HOH B1328 -14.505 -0.790 8.485 1.00 0.00 H +HETATM11912 H1 HOH B1328 45.334 23.313 -25.292 1.00 0.00 H +HETATM11913 H2 HOH B1328 -15.025 0.434 9.210 1.00 0.00 H +HETATM11914 H2 HOH B1328 46.565 24.055 -25.768 1.00 0.00 H +HETATM11915 O HOH B1329 -15.484 0.230 -11.546 1.00 0.00 O +HETATM11916 O HOH B1329 42.333 34.681 -36.121 1.00 0.00 O +HETATM11917 H1 HOH B1329 -16.089 -0.408 -11.168 1.00 0.00 H +HETATM11918 H1 HOH B1329 42.942 34.198 -36.679 1.00 0.00 H +HETATM11919 H2 HOH B1329 -15.600 1.016 -11.012 1.00 0.00 H +HETATM11920 H2 HOH B1329 41.680 35.033 -36.726 1.00 0.00 H +HETATM11921 O HOH B1330 -10.928 -19.622 -8.020 1.00 0.00 O +HETATM11922 O HOH B1330 36.409 27.592 -40.075 1.00 0.00 O +HETATM11923 H1 HOH B1330 -10.111 -19.643 -7.523 1.00 0.00 H +HETATM11924 H1 HOH B1330 37.003 27.647 -39.326 1.00 0.00 H +HETATM11925 H2 HOH B1330 -10.654 -19.676 -8.936 1.00 0.00 H +HETATM11926 H2 HOH B1330 36.934 27.883 -40.820 1.00 0.00 H +HETATM11927 O HOH B1331 -16.241 -2.864 -3.461 1.00 0.00 O +HETATM11928 O HOH B1331 42.541 35.870 -30.128 1.00 0.00 O +HETATM11929 H1 HOH B1331 -16.260 -1.946 -3.734 1.00 0.00 H +HETATM11930 H1 HOH B1331 42.389 36.806 -30.000 1.00 0.00 H +HETATM11931 H2 HOH B1331 -16.375 -2.835 -2.514 1.00 0.00 H +HETATM11932 H2 HOH B1331 43.489 35.768 -30.044 1.00 0.00 H +HETATM11933 O HOH B1332 -12.511 -11.315 -12.327 1.00 0.00 O +HETATM11934 O HOH B1332 45.597 35.319 -31.630 1.00 0.00 O +HETATM11935 H1 HOH B1332 -12.899 -10.484 -12.599 1.00 0.00 H +HETATM11936 H1 HOH B1332 45.689 36.018 -30.982 1.00 0.00 H +HETATM11937 H2 HOH B1332 -11.567 -11.160 -12.353 1.00 0.00 H +HETATM11938 H2 HOH B1332 45.159 35.737 -32.372 1.00 0.00 H +HETATM11939 O HOH B1333 -10.317 0.520 6.720 1.00 0.00 O +HETATM11940 O HOH B1333 48.484 11.866 -33.537 1.00 0.00 O +HETATM11941 H1 HOH B1333 -11.190 0.334 7.064 1.00 0.00 H +HETATM11942 H1 HOH B1333 49.262 11.370 -33.281 1.00 0.00 H +HETATM11943 H2 HOH B1333 -10.258 -0.005 5.921 1.00 0.00 H +HETATM11944 H2 HOH B1333 48.267 12.388 -32.765 1.00 0.00 H +HETATM11945 O HOH B1334 -15.590 -5.359 -2.633 1.00 0.00 O +HETATM11946 O HOH B1334 46.534 32.086 -41.200 1.00 0.00 O +HETATM11947 H1 HOH B1334 -16.473 -5.514 -2.296 1.00 0.00 H +HETATM11948 H1 HOH B1334 46.499 31.202 -41.566 1.00 0.00 H +HETATM11949 H2 HOH B1334 -15.642 -4.500 -3.053 1.00 0.00 H +HETATM11950 H2 HOH B1334 46.062 32.627 -41.833 1.00 0.00 H +HETATM11951 O HOH B1335 -9.640 -15.156 -6.409 1.00 0.00 O +HETATM11952 O HOH B1335 36.243 24.557 -40.712 1.00 0.00 O +HETATM11953 H1 HOH B1335 -9.084 -15.932 -6.478 1.00 0.00 H +HETATM11954 H1 HOH B1335 35.614 25.268 -40.593 1.00 0.00 H +HETATM11955 H2 HOH B1335 -9.104 -14.517 -5.939 1.00 0.00 H +HETATM11956 H2 HOH B1335 37.094 24.957 -40.535 1.00 0.00 H +HETATM11957 O HOH B1336 -9.631 -1.812 15.697 1.00 0.00 O +HETATM11958 O HOH B1336 51.481 33.697 -35.206 1.00 0.00 O +HETATM11959 H1 HOH B1336 -9.348 -0.937 15.428 1.00 0.00 H +HETATM11960 H1 HOH B1336 51.542 33.587 -36.155 1.00 0.00 H +HETATM11961 H2 HOH B1336 -9.111 -2.003 16.477 1.00 0.00 H +HETATM11962 H2 HOH B1336 52.385 33.824 -34.920 1.00 0.00 H +HETATM11963 O HOH B1337 -9.570 -4.693 3.716 1.00 0.00 O +HETATM11964 O HOH B1337 43.306 25.451 -24.918 1.00 0.00 O +HETATM11965 H1 HOH B1337 -9.459 -3.885 3.215 1.00 0.00 H +HETATM11966 H1 HOH B1337 43.009 25.420 -24.009 1.00 0.00 H +HETATM11967 H2 HOH B1337 -8.699 -4.880 4.066 1.00 0.00 H +HETATM11968 H2 HOH B1337 44.083 24.892 -24.937 1.00 0.00 H +HETATM11969 O HOH B1338 -16.644 -6.934 13.623 1.00 0.00 O +HETATM11970 O HOH B1338 39.993 32.376 -32.240 1.00 0.00 O +HETATM11971 H1 HOH B1338 -16.872 -7.451 14.396 1.00 0.00 H +HETATM11972 H1 HOH B1338 39.454 32.826 -31.589 1.00 0.00 H +HETATM11973 H2 HOH B1338 -15.946 -6.351 13.920 1.00 0.00 H +HETATM11974 H2 HOH B1338 40.684 33.003 -32.454 1.00 0.00 H +HETATM11975 O HOH B1339 3.081 -7.705 -0.494 1.00 0.00 O +HETATM11976 O HOH B1339 47.258 33.073 -31.920 1.00 0.00 O +HETATM11977 H1 HOH B1339 2.596 -8.525 -0.407 1.00 0.00 H +HETATM11978 H1 HOH B1339 47.542 33.067 -32.834 1.00 0.00 H +HETATM11979 H2 HOH B1339 3.944 -7.969 -0.813 1.00 0.00 H +HETATM11980 H2 HOH B1339 46.578 33.746 -31.884 1.00 0.00 H +HETATM11981 O HOH B1340 -4.568 -9.233 -4.326 1.00 0.00 O +HETATM11982 O HOH B1340 38.936 32.163 -28.971 1.00 0.00 O +HETATM11983 H1 HOH B1340 -3.665 -8.924 -4.404 1.00 0.00 H +HETATM11984 H1 HOH B1340 39.273 32.919 -29.452 1.00 0.00 H +HETATM11985 H2 HOH B1340 -5.083 -8.597 -4.823 1.00 0.00 H +HETATM11986 H2 HOH B1340 39.446 32.146 -28.161 1.00 0.00 H +HETATM11987 O HOH B1341 -10.696 -8.146 -4.834 1.00 0.00 O +HETATM11988 O HOH B1341 36.410 26.501 -27.228 1.00 0.00 O +HETATM11989 H1 HOH B1341 -11.414 -7.739 -4.348 1.00 0.00 H +HETATM11990 H1 HOH B1341 35.806 26.067 -26.625 1.00 0.00 H +HETATM11991 H2 HOH B1341 -10.981 -9.049 -4.971 1.00 0.00 H +HETATM11992 H2 HOH B1341 35.935 27.276 -27.527 1.00 0.00 H +HETATM11993 O HOH B1342 -19.940 -20.216 -3.993 1.00 0.00 O +HETATM11994 O HOH B1342 42.367 33.992 -33.160 1.00 0.00 O +HETATM11995 H1 HOH B1342 -19.418 -19.857 -3.276 1.00 0.00 H +HETATM11996 H1 HOH B1342 42.467 34.900 -32.875 1.00 0.00 H +HETATM11997 H2 HOH B1342 -20.664 -19.598 -4.096 1.00 0.00 H +HETATM11998 H2 HOH B1342 42.497 34.022 -34.108 1.00 0.00 H +HETATM11999 O HOH B1343 -21.174 -4.899 -5.150 1.00 0.00 O +HETATM12000 O HOH B1343 46.061 11.258 -27.423 1.00 0.00 O +HETATM12001 H1 HOH B1343 -21.772 -4.772 -5.886 1.00 0.00 H +HETATM12002 H1 HOH B1343 46.227 11.286 -26.480 1.00 0.00 H +HETATM12003 H2 HOH B1343 -21.646 -5.479 -4.554 1.00 0.00 H +HETATM12004 H2 HOH B1343 46.336 12.118 -27.740 1.00 0.00 H +HETATM12005 O HOH B1344 -10.880 -9.938 2.276 1.00 0.00 O +HETATM12006 O HOH B1344 46.937 29.034 -17.805 1.00 0.00 O +HETATM12007 H1 HOH B1344 -10.254 -9.224 2.396 1.00 0.00 H +HETATM12008 H1 HOH B1344 47.668 29.145 -18.413 1.00 0.00 H +HETATM12009 H2 HOH B1344 -10.361 -10.651 1.901 1.00 0.00 H +HETATM12010 H2 HOH B1344 47.108 29.666 -17.107 1.00 0.00 H +HETATM12011 O HOH B1345 4.430 -13.434 1.972 1.00 0.00 O +HETATM12012 O HOH B1345 38.959 29.187 -24.944 1.00 0.00 O +HETATM12013 H1 HOH B1345 4.223 -13.846 1.134 1.00 0.00 H +HETATM12014 H1 HOH B1345 38.070 29.380 -24.645 1.00 0.00 H +HETATM12015 H2 HOH B1345 3.606 -13.035 2.253 1.00 0.00 H +HETATM12016 H2 HOH B1345 39.523 29.491 -24.234 1.00 0.00 H +HETATM12017 O HOH B1346 -18.021 -7.656 7.657 1.00 0.00 O +HETATM12018 O HOH B1346 38.734 31.760 -34.965 1.00 0.00 O +HETATM12019 H1 HOH B1346 -18.608 -7.550 6.908 1.00 0.00 H +HETATM12020 H1 HOH B1346 39.047 32.517 -34.469 1.00 0.00 H +HETATM12021 H2 HOH B1346 -17.564 -6.818 7.724 1.00 0.00 H +HETATM12022 H2 HOH B1346 37.780 31.837 -34.944 1.00 0.00 H +HETATM12023 O HOH B1347 -22.178 -17.753 1.875 1.00 0.00 O +HETATM12024 O HOH B1347 51.065 33.068 -23.136 1.00 0.00 O +HETATM12025 H1 HOH B1347 -22.386 -18.171 1.039 1.00 0.00 H +HETATM12026 H1 HOH B1347 51.634 32.926 -23.892 1.00 0.00 H +HETATM12027 H2 HOH B1347 -21.613 -17.016 1.640 1.00 0.00 H +HETATM12028 H2 HOH B1347 50.629 32.227 -23.002 1.00 0.00 H +HETATM12029 O HOH B1348 -4.018 -18.994 1.249 1.00 0.00 O +HETATM12030 O HOH B1348 42.690 31.264 -33.868 1.00 0.00 O +HETATM12031 H1 HOH B1348 -3.127 -19.121 0.923 1.00 0.00 H +HETATM12032 H1 HOH B1348 42.891 32.026 -33.324 1.00 0.00 H +HETATM12033 H2 HOH B1348 -4.044 -18.077 1.524 1.00 0.00 H +HETATM12034 H2 HOH B1348 42.177 30.691 -33.298 1.00 0.00 H +HETATM12035 O HOH B1349 -11.419 -1.995 -8.434 1.00 0.00 O +HETATM12036 O HOH B1349 48.112 35.834 -13.911 1.00 0.00 O +HETATM12037 H1 HOH B1349 -11.546 -1.708 -7.530 1.00 0.00 H +HETATM12038 H1 HOH B1349 47.787 35.790 -13.012 1.00 0.00 H +HETATM12039 H2 HOH B1349 -10.486 -1.859 -8.600 1.00 0.00 H +HETATM12040 H2 HOH B1349 47.329 35.976 -14.443 1.00 0.00 H +HETATM12041 O HOH B1350 -13.164 -6.955 -3.514 1.00 0.00 O +HETATM12042 O HOH B1350 47.694 38.701 -33.441 1.00 0.00 O +HETATM12043 H1 HOH B1350 -12.879 -7.000 -2.602 1.00 0.00 H +HETATM12044 H1 HOH B1350 46.856 38.353 -33.747 1.00 0.00 H +HETATM12045 H2 HOH B1350 -13.903 -6.347 -3.505 1.00 0.00 H +HETATM12046 H2 HOH B1350 48.149 38.967 -34.240 1.00 0.00 H +HETATM12047 O HOH B1351 -19.083 -3.589 -11.901 1.00 0.00 O +HETATM12048 O HOH B1351 46.898 35.909 -26.619 1.00 0.00 O +HETATM12049 H1 HOH B1351 -18.174 -3.785 -11.672 1.00 0.00 H +HETATM12050 H1 HOH B1351 47.522 35.839 -27.341 1.00 0.00 H +HETATM12051 H2 HOH B1351 -19.277 -4.175 -12.632 1.00 0.00 H +HETATM12052 H2 HOH B1351 46.898 35.040 -26.216 1.00 0.00 H +HETATM12053 O HOH B1352 -18.411 -18.890 -2.306 1.00 0.00 O +HETATM12054 O HOH B1352 46.494 28.286 -40.381 1.00 0.00 O +HETATM12055 H1 HOH B1352 -17.663 -18.295 -2.262 1.00 0.00 H +HETATM12056 H1 HOH B1352 46.300 29.218 -40.276 1.00 0.00 H +HETATM12057 H2 HOH B1352 -19.170 -18.336 -2.122 1.00 0.00 H +HETATM12058 H2 HOH B1352 47.190 28.113 -39.746 1.00 0.00 H +HETATM12059 O HOH B1353 -10.335 -10.884 -3.113 1.00 0.00 O +HETATM12060 O HOH B1353 49.272 10.257 -41.298 1.00 0.00 O +HETATM12061 H1 HOH B1353 -11.286 -10.958 -3.195 1.00 0.00 H +HETATM12062 H1 HOH B1353 48.491 10.034 -41.804 1.00 0.00 H +HETATM12063 H2 HOH B1353 -9.995 -11.667 -3.547 1.00 0.00 H +HETATM12064 H2 HOH B1353 49.277 11.214 -41.272 1.00 0.00 H +HETATM12065 O HOH B1354 -10.531 -4.193 6.770 1.00 0.00 O +HETATM12066 O HOH B1354 38.802 10.397 -38.571 1.00 0.00 O +HETATM12067 H1 HOH B1354 -10.989 -4.580 6.024 1.00 0.00 H +HETATM12068 H1 HOH B1354 39.757 10.464 -38.577 1.00 0.00 H +HETATM12069 H2 HOH B1354 -10.219 -3.347 6.446 1.00 0.00 H +HETATM12070 H2 HOH B1354 38.506 11.222 -38.187 1.00 0.00 H +HETATM12071 O HOH B1355 -6.446 -6.291 0.995 1.00 0.00 O +HETATM12072 O HOH B1355 45.049 31.269 -35.171 1.00 0.00 O +HETATM12073 H1 HOH B1355 -7.399 -6.271 1.075 1.00 0.00 H +HETATM12074 H1 HOH B1355 44.445 31.296 -34.429 1.00 0.00 H +HETATM12075 H2 HOH B1355 -6.127 -6.042 1.863 1.00 0.00 H +HETATM12076 H2 HOH B1355 45.839 31.707 -34.853 1.00 0.00 H +HETATM12077 O HOH B1356 -6.408 -15.408 -12.811 1.00 0.00 O +HETATM12078 O HOH B1356 45.434 25.690 -21.351 1.00 0.00 O +HETATM12079 H1 HOH B1356 -7.320 -15.140 -12.695 1.00 0.00 H +HETATM12080 H1 HOH B1356 44.524 25.965 -21.243 1.00 0.00 H +HETATM12081 H2 HOH B1356 -6.174 -15.827 -11.982 1.00 0.00 H +HETATM12082 H2 HOH B1356 45.377 24.781 -21.645 1.00 0.00 H +HETATM12083 O HOH B1357 -18.290 -8.430 -10.019 1.00 0.00 O +HETATM12084 O HOH B1357 43.622 31.136 -28.485 1.00 0.00 O +HETATM12085 H1 HOH B1357 -19.110 -7.937 -10.056 1.00 0.00 H +HETATM12086 H1 HOH B1357 44.520 31.146 -28.154 1.00 0.00 H +HETATM12087 H2 HOH B1357 -17.652 -7.808 -9.670 1.00 0.00 H +HETATM12088 H2 HOH B1357 43.606 31.816 -29.158 1.00 0.00 H +HETATM12089 O HOH B1358 -8.276 -9.439 -3.563 1.00 0.00 O +HETATM12090 O HOH B1358 43.869 29.539 -17.882 1.00 0.00 O +HETATM12091 H1 HOH B1358 -9.065 -9.828 -3.186 1.00 0.00 H +HETATM12092 H1 HOH B1358 43.676 28.999 -17.115 1.00 0.00 H +HETATM12093 H2 HOH B1358 -8.039 -10.024 -4.282 1.00 0.00 H +HETATM12094 H2 HOH B1358 44.824 29.538 -17.942 1.00 0.00 H +HETATM12095 O HOH B1359 -12.492 -8.245 -10.005 1.00 0.00 O +HETATM12096 O HOH B1359 48.579 11.119 -30.610 1.00 0.00 O +HETATM12097 H1 HOH B1359 -12.776 -8.223 -9.092 1.00 0.00 H +HETATM12098 H1 HOH B1359 49.202 10.419 -30.413 1.00 0.00 H +HETATM12099 H2 HOH B1359 -12.088 -9.106 -10.111 1.00 0.00 H +HETATM12100 H2 HOH B1359 47.735 10.778 -30.315 1.00 0.00 H +HETATM12101 O HOH B1360 -13.769 -2.009 -0.827 1.00 0.00 O +HETATM12102 O HOH B1360 48.902 35.835 -37.581 1.00 0.00 O +HETATM12103 H1 HOH B1360 -14.701 -2.172 -0.684 1.00 0.00 H +HETATM12104 H1 HOH B1360 48.706 35.669 -36.659 1.00 0.00 H +HETATM12105 H2 HOH B1360 -13.688 -1.055 -0.822 1.00 0.00 H +HETATM12106 H2 HOH B1360 48.141 35.498 -38.053 1.00 0.00 H +HETATM12107 O HOH B1361 -7.570 0.381 2.824 1.00 0.00 O +HETATM12108 O HOH B1361 49.596 33.010 -30.394 1.00 0.00 O +HETATM12109 H1 HOH B1361 -6.831 -0.213 2.693 1.00 0.00 H +HETATM12110 H1 HOH B1361 48.689 32.932 -30.692 1.00 0.00 H +HETATM12111 H2 HOH B1361 -7.652 0.850 1.993 1.00 0.00 H +HETATM12112 H2 HOH B1361 50.103 33.126 -31.197 1.00 0.00 H +HETATM12113 O HOH B1362 -17.990 -16.308 -6.867 1.00 0.00 O +HETATM12114 O HOH B1362 43.594 33.015 -18.545 1.00 0.00 O +HETATM12115 H1 HOH B1362 -17.548 -16.025 -6.067 1.00 0.00 H +HETATM12116 H1 HOH B1362 44.259 32.515 -19.018 1.00 0.00 H +HETATM12117 H2 HOH B1362 -17.595 -15.778 -7.560 1.00 0.00 H +HETATM12118 H2 HOH B1362 43.583 33.869 -18.979 1.00 0.00 H +HETATM12119 O HOH B1363 -6.550 -9.515 11.569 1.00 0.00 O +HETATM12120 O HOH B1363 42.828 11.999 -23.348 1.00 0.00 O +HETATM12121 H1 HOH B1363 -7.321 -9.978 11.241 1.00 0.00 H +HETATM12122 H1 HOH B1363 43.380 11.233 -23.505 1.00 0.00 H +HETATM12123 H2 HOH B1363 -5.813 -9.931 11.123 1.00 0.00 H +HETATM12124 H2 HOH B1363 42.077 11.658 -22.861 1.00 0.00 H +HETATM12125 O HOH B1364 -3.379 -3.369 -11.659 1.00 0.00 O +HETATM12126 O HOH B1364 52.294 22.097 -41.948 1.00 0.00 O +HETATM12127 H1 HOH B1364 -3.022 -2.495 -11.818 1.00 0.00 H +HETATM12128 H1 HOH B1364 51.772 22.852 -42.221 1.00 0.00 H +HETATM12129 H2 HOH B1364 -3.967 -3.256 -10.913 1.00 0.00 H +HETATM12130 H2 HOH B1364 51.860 21.779 -41.156 1.00 0.00 H +HETATM12131 O HOH B1365 4.110 -9.251 -3.504 1.00 0.00 O +HETATM12132 O HOH B1365 47.072 25.678 -19.201 1.00 0.00 O +HETATM12133 H1 HOH B1365 4.524 -9.011 -2.675 1.00 0.00 H +HETATM12134 H1 HOH B1365 47.716 26.203 -19.677 1.00 0.00 H +HETATM12135 H2 HOH B1365 4.530 -8.688 -4.154 1.00 0.00 H +HETATM12136 H2 HOH B1365 46.414 25.452 -19.858 1.00 0.00 H +HETATM12137 O HOH B1366 -17.940 -10.945 -3.477 1.00 0.00 O +HETATM12138 O HOH B1366 50.129 22.666 -37.273 1.00 0.00 O +HETATM12139 H1 HOH B1366 -18.718 -10.390 -3.534 1.00 0.00 H +HETATM12140 H1 HOH B1366 50.001 22.488 -36.341 1.00 0.00 H +HETATM12141 H2 HOH B1366 -18.179 -11.743 -3.949 1.00 0.00 H +HETATM12142 H2 HOH B1366 49.246 22.655 -37.643 1.00 0.00 H +HETATM12143 O HOH B1367 -6.398 -9.990 -8.805 1.00 0.00 O +HETATM12144 O HOH B1367 46.524 29.564 -33.208 1.00 0.00 O +HETATM12145 H1 HOH B1367 -5.808 -9.246 -8.680 1.00 0.00 H +HETATM12146 H1 HOH B1367 45.732 29.621 -32.674 1.00 0.00 H +HETATM12147 H2 HOH B1367 -6.146 -10.613 -8.124 1.00 0.00 H +HETATM12148 H2 HOH B1367 47.238 29.747 -32.597 1.00 0.00 H +HETATM12149 O HOH B1368 -9.808 -8.854 -0.640 1.00 0.00 O +HETATM12150 O HOH B1368 42.397 38.287 -28.912 1.00 0.00 O +HETATM12151 H1 HOH B1368 -9.059 -8.264 -0.729 1.00 0.00 H +HETATM12152 H1 HOH B1368 42.988 39.020 -28.738 1.00 0.00 H +HETATM12153 H2 HOH B1368 -9.530 -9.661 -1.074 1.00 0.00 H +HETATM12154 H2 HOH B1368 41.592 38.512 -28.446 1.00 0.00 H +HETATM12155 O HOH B1369 -18.477 -0.837 -2.648 1.00 0.00 O +HETATM12156 O HOH B1369 45.398 32.415 -16.465 1.00 0.00 O +HETATM12157 H1 HOH B1369 -19.140 -0.592 -2.003 1.00 0.00 H +HETATM12158 H1 HOH B1369 44.911 32.453 -17.289 1.00 0.00 H +HETATM12159 H2 HOH B1369 -18.949 -1.373 -3.285 1.00 0.00 H +HETATM12160 H2 HOH B1369 45.361 33.308 -16.123 1.00 0.00 H +HETATM12161 O HOH B1370 -13.839 -15.349 -2.060 1.00 0.00 O +HETATM12162 O HOH B1370 47.741 28.163 -35.408 1.00 0.00 O +HETATM12163 H1 HOH B1370 -13.925 -14.678 -2.738 1.00 0.00 H +HETATM12164 H1 HOH B1370 47.373 28.391 -34.554 1.00 0.00 H +HETATM12165 H2 HOH B1370 -12.992 -15.171 -1.652 1.00 0.00 H +HETATM12166 H2 HOH B1370 47.193 28.632 -36.038 1.00 0.00 H +HETATM12167 O HOH B1371 -16.370 -6.385 -8.858 1.00 0.00 O +HETATM12168 O HOH B1371 37.082 39.525 -27.252 1.00 0.00 O +HETATM12169 H1 HOH B1371 -15.688 -5.771 -9.129 1.00 0.00 H +HETATM12170 H1 HOH B1371 37.061 40.476 -27.141 1.00 0.00 H +HETATM12171 H2 HOH B1371 -16.446 -6.258 -7.912 1.00 0.00 H +HETATM12172 H2 HOH B1371 37.913 39.354 -27.695 1.00 0.00 H +HETATM12173 O HOH B1372 -15.780 -0.178 -1.488 1.00 0.00 O +HETATM12174 O HOH B1372 42.461 30.356 -25.255 1.00 0.00 O +HETATM12175 H1 HOH B1372 -16.680 -0.503 -1.523 1.00 0.00 H +HETATM12176 H1 HOH B1372 43.079 29.659 -25.474 1.00 0.00 H +HETATM12177 H2 HOH B1372 -15.871 0.769 -1.380 1.00 0.00 H +HETATM12178 H2 HOH B1372 41.903 29.978 -24.575 1.00 0.00 H +HETATM12179 O HOH B1373 -15.866 9.364 -8.425 1.00 0.00 O +HETATM12180 O HOH B1373 43.986 13.992 -41.285 1.00 0.00 O +HETATM12181 H1 HOH B1373 -15.112 9.630 -8.952 1.00 0.00 H +HETATM12182 H1 HOH B1373 44.077 14.635 -40.582 1.00 0.00 H +HETATM12183 H2 HOH B1373 -15.710 9.760 -7.568 1.00 0.00 H +HETATM12184 H2 HOH B1373 43.165 13.538 -41.091 1.00 0.00 H +HETATM12185 O HOH B1374 -20.334 7.070 -3.192 1.00 0.00 O +HETATM12186 O HOH B1374 46.830 38.577 -39.676 1.00 0.00 O +HETATM12187 H1 HOH B1374 -19.399 6.862 -3.190 1.00 0.00 H +HETATM12188 H1 HOH B1374 46.840 39.408 -39.200 1.00 0.00 H +HETATM12189 H2 HOH B1374 -20.372 8.001 -3.410 1.00 0.00 H +HETATM12190 H2 HOH B1374 47.233 38.780 -40.521 1.00 0.00 H +HETATM12191 O HOH B1375 -6.515 -14.389 -6.825 1.00 0.00 O +HETATM12192 O HOH B1375 41.761 33.320 -23.045 1.00 0.00 O +HETATM12193 H1 HOH B1375 -5.598 -14.574 -7.027 1.00 0.00 H +HETATM12194 H1 HOH B1375 41.955 33.103 -23.957 1.00 0.00 H +HETATM12195 H2 HOH B1375 -7.004 -14.779 -7.549 1.00 0.00 H +HETATM12196 H2 HOH B1375 42.588 33.656 -22.697 1.00 0.00 H +HETATM12197 O HOH B1376 0.449 -12.756 -4.535 1.00 0.00 O +HETATM12198 O HOH B1376 45.839 38.248 -31.183 1.00 0.00 O +HETATM12199 H1 HOH B1376 0.559 -13.455 -5.180 1.00 0.00 H +HETATM12200 H1 HOH B1376 46.636 38.110 -31.695 1.00 0.00 H +HETATM12201 H2 HOH B1376 1.127 -12.118 -4.755 1.00 0.00 H +HETATM12202 H2 HOH B1376 46.151 38.418 -30.294 1.00 0.00 H +HETATM12203 O HOH B1377 -14.722 -8.344 -5.269 1.00 0.00 O +HETATM12204 O HOH B1377 53.016 32.178 -15.719 1.00 0.00 O +HETATM12205 H1 HOH B1377 -13.968 -7.908 -4.872 1.00 0.00 H +HETATM12206 H1 HOH B1377 53.267 32.687 -14.948 1.00 0.00 H +HETATM12207 H2 HOH B1377 -15.094 -8.872 -4.563 1.00 0.00 H +HETATM12208 H2 HOH B1377 53.749 32.285 -16.326 1.00 0.00 H +HETATM12209 O HOH B1378 -7.965 -16.557 5.903 1.00 0.00 O +HETATM12210 O HOH B1378 37.309 38.264 -35.563 1.00 0.00 O +HETATM12211 H1 HOH B1378 -7.262 -15.907 5.900 1.00 0.00 H +HETATM12212 H1 HOH B1378 37.978 37.755 -36.019 1.00 0.00 H +HETATM12213 H2 HOH B1378 -8.175 -16.679 6.829 1.00 0.00 H +HETATM12214 H2 HOH B1378 36.524 37.718 -35.601 1.00 0.00 H +HETATM12215 O HOH B1379 -12.727 -12.059 10.462 1.00 0.00 O +HETATM12216 O HOH B1379 38.982 34.523 -34.079 1.00 0.00 O +HETATM12217 H1 HOH B1379 -12.452 -12.692 11.126 1.00 0.00 H +HETATM12218 H1 HOH B1379 39.384 35.359 -33.844 1.00 0.00 H +HETATM12219 H2 HOH B1379 -12.441 -11.213 10.806 1.00 0.00 H +HETATM12220 H2 HOH B1379 38.146 34.763 -34.480 1.00 0.00 H +HETATM12221 O HOH B1380 -6.033 -11.550 3.871 1.00 0.00 O +HETATM12222 O HOH B1380 37.041 36.569 -42.749 1.00 0.00 O +HETATM12223 H1 HOH B1380 -6.177 -10.735 4.352 1.00 0.00 H +HETATM12224 H1 HOH B1380 37.817 36.882 -43.214 1.00 0.00 H +HETATM12225 H2 HOH B1380 -5.117 -11.770 4.040 1.00 0.00 H +HETATM12226 H2 HOH B1380 36.863 35.710 -43.131 1.00 0.00 H +HETATM12227 O HOH B1381 -16.548 -10.481 -11.243 1.00 0.00 O +HETATM12228 O HOH B1381 37.140 28.874 -29.539 1.00 0.00 O +HETATM12229 H1 HOH B1381 -15.673 -10.791 -11.011 1.00 0.00 H +HETATM12230 H1 HOH B1381 36.450 29.259 -30.079 1.00 0.00 H +HETATM12231 H2 HOH B1381 -17.002 -10.392 -10.405 1.00 0.00 H +HETATM12232 H2 HOH B1381 37.633 28.317 -30.142 1.00 0.00 H +HETATM12233 O HOH B1382 -16.905 -10.632 13.344 1.00 0.00 O +HETATM12234 O HOH B1382 39.573 36.681 -24.999 1.00 0.00 O +HETATM12235 H1 HOH B1382 -17.293 -10.035 13.984 1.00 0.00 H +HETATM12236 H1 HOH B1382 39.391 36.634 -25.937 1.00 0.00 H +HETATM12237 H2 HOH B1382 -16.503 -10.058 12.693 1.00 0.00 H +HETATM12238 H2 HOH B1382 40.081 37.486 -24.894 1.00 0.00 H +HETATM12239 O HOH B1383 -10.884 -11.826 4.637 1.00 0.00 O +HETATM12240 O HOH B1383 48.908 31.866 -27.533 1.00 0.00 O +HETATM12241 H1 HOH B1383 -11.800 -11.713 4.893 1.00 0.00 H +HETATM12242 H1 HOH B1383 47.956 31.773 -27.508 1.00 0.00 H +HETATM12243 H2 HOH B1383 -10.654 -11.006 4.200 1.00 0.00 H +HETATM12244 H2 HOH B1383 49.148 31.640 -28.431 1.00 0.00 H +HETATM12245 O HOH B1384 2.761 -6.696 -6.569 1.00 0.00 O +HETATM12246 O HOH B1384 48.584 31.180 -36.781 1.00 0.00 O +HETATM12247 H1 HOH B1384 1.841 -6.462 -6.691 1.00 0.00 H +HETATM12248 H1 HOH B1384 49.114 31.620 -37.446 1.00 0.00 H +HETATM12249 H2 HOH B1384 3.159 -5.912 -6.191 1.00 0.00 H +HETATM12250 H2 HOH B1384 48.031 30.575 -37.276 1.00 0.00 H +HETATM12251 O HOH B1385 -18.980 -10.349 8.399 1.00 0.00 O +HETATM12252 O HOH B1385 39.069 15.995 -41.240 1.00 0.00 O +HETATM12253 H1 HOH B1385 -19.884 -10.102 8.593 1.00 0.00 H +HETATM12254 H1 HOH B1385 39.631 16.662 -41.635 1.00 0.00 H +HETATM12255 H2 HOH B1385 -18.490 -9.529 8.454 1.00 0.00 H +HETATM12256 H2 HOH B1385 39.604 15.613 -40.544 1.00 0.00 H +HETATM12257 O HOH B1386 -18.996 -14.335 -8.605 1.00 0.00 O +HETATM12258 O HOH B1386 52.640 33.412 -43.046 1.00 0.00 O +HETATM12259 H1 HOH B1386 -18.434 -13.593 -8.828 1.00 0.00 H +HETATM12260 H1 HOH B1386 53.095 34.182 -42.705 1.00 0.00 H +HETATM12261 H2 HOH B1386 -19.245 -14.182 -7.693 1.00 0.00 H +HETATM12262 H2 HOH B1386 51.769 33.732 -43.282 1.00 0.00 H +HETATM12263 O HOH B1387 -8.173 -7.402 11.182 1.00 0.00 O +HETATM12264 O HOH B1387 42.823 32.289 -15.032 1.00 0.00 O +HETATM12265 H1 HOH B1387 -7.420 -7.805 11.614 1.00 0.00 H +HETATM12266 H1 HOH B1387 42.236 32.179 -15.780 1.00 0.00 H +HETATM12267 H2 HOH B1387 -8.864 -8.063 11.238 1.00 0.00 H +HETATM12268 H2 HOH B1387 43.702 32.214 -15.405 1.00 0.00 H +HETATM12269 O HOH B1388 -0.785 -8.910 -9.804 1.00 0.00 O +HETATM12270 O HOH B1388 35.765 13.373 -37.308 1.00 0.00 O +HETATM12271 H1 HOH B1388 -1.677 -8.564 -9.822 1.00 0.00 H +HETATM12272 H1 HOH B1388 35.620 12.459 -37.550 1.00 0.00 H +HETATM12273 H2 HOH B1388 -0.260 -8.242 -10.245 1.00 0.00 H +HETATM12274 H2 HOH B1388 35.701 13.381 -36.353 1.00 0.00 H +HETATM12275 O HOH B1389 -16.492 5.842 10.566 1.00 0.00 O +HETATM12276 O HOH B1389 50.968 30.667 -15.011 1.00 0.00 O +HETATM12277 H1 HOH B1389 -15.843 6.044 9.892 1.00 0.00 H +HETATM12278 H1 HOH B1389 50.336 31.343 -15.253 1.00 0.00 H +HETATM12279 H2 HOH B1389 -17.299 5.675 10.079 1.00 0.00 H +HETATM12280 H2 HOH B1389 51.808 30.998 -15.331 1.00 0.00 H +HETATM12281 O HOH B1390 -9.396 -5.021 10.810 1.00 0.00 O +HETATM12282 O HOH B1390 44.324 14.750 -16.926 1.00 0.00 O +HETATM12283 H1 HOH B1390 -8.741 -4.467 10.385 1.00 0.00 H +HETATM12284 H1 HOH B1390 44.194 14.649 -15.983 1.00 0.00 H +HETATM12285 H2 HOH B1390 -8.885 -5.688 11.268 1.00 0.00 H +HETATM12286 H2 HOH B1390 43.595 15.301 -17.212 1.00 0.00 H +HETATM12287 O HOH B1391 -6.649 -11.171 1.386 1.00 0.00 O +HETATM12288 O HOH B1391 40.683 10.814 -15.528 1.00 0.00 O +HETATM12289 H1 HOH B1391 -6.164 -10.346 1.388 1.00 0.00 H +HETATM12290 H1 HOH B1391 40.865 11.623 -16.005 1.00 0.00 H +HETATM12291 H2 HOH B1391 -6.609 -11.475 2.293 1.00 0.00 H +HETATM12292 H2 HOH B1391 40.552 10.157 -16.212 1.00 0.00 H +HETATM12293 O HOH B1392 -7.313 -15.895 -9.451 1.00 0.00 O +HETATM12294 O HOH B1392 48.244 31.863 -18.618 1.00 0.00 O +HETATM12295 H1 HOH B1392 -7.049 -16.758 -9.132 1.00 0.00 H +HETATM12296 H1 HOH B1392 48.341 31.584 -17.707 1.00 0.00 H +HETATM12297 H2 HOH B1392 -8.039 -16.073 -10.050 1.00 0.00 H +HETATM12298 H2 HOH B1392 48.768 31.237 -19.118 1.00 0.00 H +HETATM12299 O HOH B1393 -12.229 -7.136 10.336 1.00 0.00 O +HETATM12300 O HOH B1393 40.376 36.244 -41.064 1.00 0.00 O +HETATM12301 H1 HOH B1393 -11.576 -7.029 9.644 1.00 0.00 H +HETATM12302 H1 HOH B1393 40.459 35.523 -40.440 1.00 0.00 H +HETATM12303 H2 HOH B1393 -12.544 -6.249 10.508 1.00 0.00 H +HETATM12304 H2 HOH B1393 39.556 36.675 -40.826 1.00 0.00 H +HETATM12305 O HOH B1394 -15.072 -15.437 3.534 1.00 0.00 O +HETATM12306 O HOH B1394 44.904 36.277 -28.442 1.00 0.00 O +HETATM12307 H1 HOH B1394 -15.894 -15.420 3.044 1.00 0.00 H +HETATM12308 H1 HOH B1394 45.359 36.071 -27.626 1.00 0.00 H +HETATM12309 H2 HOH B1394 -15.341 -15.476 4.452 1.00 0.00 H +HETATM12310 H2 HOH B1394 44.737 37.219 -28.393 1.00 0.00 H +HETATM12311 O HOH B1395 -14.087 -10.299 -0.547 1.00 0.00 O +HETATM12312 O HOH B1395 51.884 33.263 -20.687 1.00 0.00 O +HETATM12313 H1 HOH B1395 -13.531 -11.071 -0.655 1.00 0.00 H +HETATM12314 H1 HOH B1395 51.533 33.367 -21.571 1.00 0.00 H +HETATM12315 H2 HOH B1395 -14.189 -10.208 0.401 1.00 0.00 H +HETATM12316 H2 HOH B1395 51.124 33.370 -20.113 1.00 0.00 H +HETATM12317 O HOH B1396 -12.852 -9.531 11.488 1.00 0.00 O +HETATM12318 O HOH B1396 42.623 25.809 -22.411 1.00 0.00 O +HETATM12319 H1 HOH B1396 -12.597 -8.698 11.090 1.00 0.00 H +HETATM12320 H1 HOH B1396 42.049 25.551 -21.689 1.00 0.00 H +HETATM12321 H2 HOH B1396 -13.618 -9.811 10.987 1.00 0.00 H +HETATM12322 H2 HOH B1396 42.622 26.766 -22.387 1.00 0.00 H +HETATM12323 O HOH B1397 4.459 -12.914 -10.857 1.00 0.00 O +HETATM12324 O HOH B1397 52.039 37.745 -27.105 1.00 0.00 O +HETATM12325 H1 HOH B1397 4.498 -13.208 -9.947 1.00 0.00 H +HETATM12326 H1 HOH B1397 52.421 38.267 -26.401 1.00 0.00 H +HETATM12327 H2 HOH B1397 5.168 -13.389 -11.292 1.00 0.00 H +HETATM12328 H2 HOH B1397 52.610 37.902 -27.858 1.00 0.00 H +HETATM12329 O HOH B1398 -11.540 -14.090 12.711 1.00 0.00 O +HETATM12330 O HOH B1398 49.770 33.973 -19.061 1.00 0.00 O +HETATM12331 H1 HOH B1398 -12.150 -13.386 12.929 1.00 0.00 H +HETATM12332 H1 HOH B1398 49.259 33.192 -18.851 1.00 0.00 H +HETATM12333 H2 HOH B1398 -12.082 -14.754 12.285 1.00 0.00 H +HETATM12334 H2 HOH B1398 49.210 34.474 -19.654 1.00 0.00 H +HETATM12335 O HOH B1399 -2.298 -10.799 16.339 1.00 0.00 O +HETATM12336 O HOH B1399 49.166 26.811 -20.799 1.00 0.00 O +HETATM12337 H1 HOH B1399 -1.412 -11.159 16.286 1.00 0.00 H +HETATM12338 H1 HOH B1399 49.729 26.201 -20.322 1.00 0.00 H +HETATM12339 H2 HOH B1399 -2.872 -11.554 16.214 1.00 0.00 H +HETATM12340 H2 HOH B1399 49.057 26.412 -21.662 1.00 0.00 H +HETATM12341 O HOH B1400 -6.535 -14.385 5.207 1.00 0.00 O +HETATM12342 O HOH B1400 49.111 29.294 -19.621 1.00 0.00 O +HETATM12343 H1 HOH B1400 -5.632 -14.566 4.944 1.00 0.00 H +HETATM12344 H1 HOH B1400 49.230 28.485 -20.119 1.00 0.00 H +HETATM12345 H2 HOH B1400 -6.586 -13.430 5.250 1.00 0.00 H +HETATM12346 H2 HOH B1400 49.824 29.291 -18.983 1.00 0.00 H +HETATM12347 O HOH B1401 -12.062 -2.348 5.330 1.00 0.00 O +HETATM12348 O HOH B1401 41.146 30.678 -42.511 1.00 0.00 O +HETATM12349 H1 HOH B1401 -12.772 -2.399 4.690 1.00 0.00 H +HETATM12350 H1 HOH B1401 40.241 30.717 -42.821 1.00 0.00 H +HETATM12351 H2 HOH B1401 -11.412 -1.776 4.922 1.00 0.00 H +HETATM12352 H2 HOH B1401 41.497 31.551 -42.685 1.00 0.00 H +HETATM12353 O HOH B1402 -2.795 -10.093 0.413 1.00 0.00 O +HETATM12354 O HOH B1402 39.548 33.547 -15.241 1.00 0.00 O +HETATM12355 H1 HOH B1402 -3.570 -9.671 0.784 1.00 0.00 H +HETATM12356 H1 HOH B1402 39.403 32.611 -15.381 1.00 0.00 H +HETATM12357 H2 HOH B1402 -2.672 -9.667 -0.435 1.00 0.00 H +HETATM12358 H2 HOH B1402 40.235 33.587 -14.576 1.00 0.00 H +HETATM12359 O HOH B1403 -21.329 -7.313 12.464 1.00 0.00 O +HETATM12360 O HOH B1403 50.326 35.598 -23.502 1.00 0.00 O +HETATM12361 H1 HOH B1403 -20.837 -7.461 11.657 1.00 0.00 H +HETATM12362 H1 HOH B1403 50.456 35.608 -24.451 1.00 0.00 H +HETATM12363 H2 HOH B1403 -21.640 -8.182 12.719 1.00 0.00 H +HETATM12364 H2 HOH B1403 50.265 34.670 -23.278 1.00 0.00 H +HETATM12365 O HOH B1404 -18.698 3.434 -13.063 1.00 0.00 O +HETATM12366 O HOH B1404 47.286 39.302 -18.022 1.00 0.00 O +HETATM12367 H1 HOH B1404 -18.277 3.683 -12.240 1.00 0.00 H +HETATM12368 H1 HOH B1404 47.148 40.090 -17.496 1.00 0.00 H +HETATM12369 H2 HOH B1404 -17.988 3.079 -13.597 1.00 0.00 H +HETATM12370 H2 HOH B1404 48.222 39.119 -17.939 1.00 0.00 H +HETATM12371 O HOH B1405 -21.344 -1.918 -11.712 1.00 0.00 O +HETATM12372 O HOH B1405 41.255 35.346 -21.078 1.00 0.00 O +HETATM12373 H1 HOH B1405 -21.215 -0.970 -11.683 1.00 0.00 H +HETATM12374 H1 HOH B1405 41.763 35.741 -21.787 1.00 0.00 H +HETATM12375 H2 HOH B1405 -20.499 -2.267 -11.993 1.00 0.00 H +HETATM12376 H2 HOH B1405 40.895 34.545 -21.458 1.00 0.00 H +HETATM12377 O HOH B1406 -18.708 -12.011 5.107 1.00 0.00 O +HETATM12378 O HOH B1406 44.088 12.368 -18.216 1.00 0.00 O +HETATM12379 H1 HOH B1406 -18.109 -12.307 5.793 1.00 0.00 H +HETATM12380 H1 HOH B1406 43.720 11.626 -17.737 1.00 0.00 H +HETATM12381 H2 HOH B1406 -19.183 -12.800 4.847 1.00 0.00 H +HETATM12382 H2 HOH B1406 44.097 13.083 -17.580 1.00 0.00 H +HETATM12383 O HOH B1407 -18.461 -13.922 10.031 1.00 0.00 O +HETATM12384 O HOH B1407 39.198 30.787 -15.214 1.00 0.00 O +HETATM12385 H1 HOH B1407 -18.508 -14.878 10.016 1.00 0.00 H +HETATM12386 H1 HOH B1407 38.324 30.674 -15.587 1.00 0.00 H +HETATM12387 H2 HOH B1407 -19.114 -13.639 9.392 1.00 0.00 H +HETATM12388 H2 HOH B1407 39.792 30.475 -15.895 1.00 0.00 H +HETATM12389 O HOH B1408 -20.817 -7.404 -9.870 1.00 0.00 O +HETATM12390 O HOH B1408 47.326 29.893 -13.372 1.00 0.00 O +HETATM12391 H1 HOH B1408 -21.650 -7.772 -9.573 1.00 0.00 H +HETATM12392 H1 HOH B1408 46.438 29.713 -13.681 1.00 0.00 H +HETATM12393 H2 HOH B1408 -20.910 -6.461 -9.734 1.00 0.00 H +HETATM12394 H2 HOH B1408 47.637 29.055 -13.032 1.00 0.00 H +HETATM12395 O HOH B1409 -12.292 -17.898 12.510 1.00 0.00 O +HETATM12396 O HOH B1409 46.265 30.889 -27.397 1.00 0.00 O +HETATM12397 H1 HOH B1409 -12.477 -17.844 13.447 1.00 0.00 H +HETATM12398 H1 HOH B1409 46.679 30.140 -26.969 1.00 0.00 H +HETATM12399 H2 HOH B1409 -12.697 -17.114 12.139 1.00 0.00 H +HETATM12400 H2 HOH B1409 46.517 30.810 -28.317 1.00 0.00 H +HETATM12401 O HOH B1410 -20.899 -10.583 14.002 1.00 0.00 O +HETATM12402 O HOH B1410 43.429 27.421 -16.179 1.00 0.00 O +HETATM12403 H1 HOH B1410 -20.663 -11.469 13.728 1.00 0.00 H +HETATM12404 H1 HOH B1410 43.579 27.907 -15.368 1.00 0.00 H +HETATM12405 H2 HOH B1410 -20.274 -10.371 14.695 1.00 0.00 H +HETATM12406 H2 HOH B1410 44.299 27.127 -16.448 1.00 0.00 H +HETATM12407 O HOH B1411 -4.256 -16.349 1.882 1.00 0.00 O +HETATM12408 O HOH B1411 50.322 37.415 -13.691 1.00 0.00 O +HETATM12409 H1 HOH B1411 -3.764 -15.685 1.399 1.00 0.00 H +HETATM12410 H1 HOH B1411 49.424 37.175 -13.464 1.00 0.00 H +HETATM12411 H2 HOH B1411 -5.108 -16.380 1.447 1.00 0.00 H +HETATM12412 H2 HOH B1411 50.231 38.007 -14.438 1.00 0.00 H +HETATM12413 O HOH B1412 -15.222 9.503 9.359 1.00 0.00 O +HETATM12414 O HOH B1412 50.230 38.618 -19.635 1.00 0.00 O +HETATM12415 H1 HOH B1412 -14.437 10.048 9.409 1.00 0.00 H +HETATM12416 H1 HOH B1412 50.777 38.177 -18.984 1.00 0.00 H +HETATM12417 H2 HOH B1412 -15.204 9.136 8.475 1.00 0.00 H +HETATM12418 H2 HOH B1412 50.277 39.544 -19.400 1.00 0.00 H +HETATM12419 O HOH B1413 -14.082 -3.264 13.091 1.00 0.00 O +HETATM12420 O HOH B1413 43.640 35.427 -14.036 1.00 0.00 O +HETATM12421 H1 HOH B1413 -13.759 -3.802 12.367 1.00 0.00 H +HETATM12422 H1 HOH B1413 42.975 35.812 -13.465 1.00 0.00 H +HETATM12423 H2 HOH B1413 -13.837 -2.370 12.853 1.00 0.00 H +HETATM12424 H2 HOH B1413 43.197 35.310 -14.876 1.00 0.00 H +HETATM12425 O HOH B1414 -18.676 -13.625 14.820 1.00 0.00 O +HETATM12426 O HOH B1414 52.011 34.842 -26.622 1.00 0.00 O +HETATM12427 H1 HOH B1414 -18.099 -13.402 14.090 1.00 0.00 H +HETATM12428 H1 HOH B1414 51.609 34.793 -27.489 1.00 0.00 H +HETATM12429 H2 HOH B1414 -18.142 -13.479 15.601 1.00 0.00 H +HETATM12430 H2 HOH B1414 52.322 35.744 -26.552 1.00 0.00 H +HETATM12431 O HOH B1415 -15.349 -10.086 10.258 1.00 0.00 O +HETATM12432 O HOH B1415 35.526 35.506 -20.190 1.00 0.00 O +HETATM12433 H1 HOH B1415 -16.007 -9.493 10.621 1.00 0.00 H +HETATM12434 H1 HOH B1415 35.413 34.710 -19.671 1.00 0.00 H +HETATM12435 H2 HOH B1415 -15.835 -10.882 10.042 1.00 0.00 H +HETATM12436 H2 HOH B1415 36.466 35.546 -20.367 1.00 0.00 H +HETATM12437 O HOH B1416 -21.736 -10.998 -0.490 1.00 0.00 O +HETATM12438 O HOH B1416 44.361 35.100 -40.361 1.00 0.00 O +HETATM12439 H1 HOH B1416 -22.247 -10.377 0.028 1.00 0.00 H +HETATM12440 H1 HOH B1416 45.081 35.170 -40.987 1.00 0.00 H +HETATM12441 H2 HOH B1416 -22.388 -11.579 -0.880 1.00 0.00 H +HETATM12442 H2 HOH B1416 43.921 35.949 -40.406 1.00 0.00 H +HETATM12443 O HOH B1417 -14.252 -18.423 -9.733 1.00 0.00 O +HETATM12444 O HOH B1417 41.114 26.842 -17.686 1.00 0.00 O +HETATM12445 H1 HOH B1417 -14.802 -18.352 -10.514 1.00 0.00 H +HETATM12446 H1 HOH B1417 41.005 25.935 -17.398 1.00 0.00 H +HETATM12447 H2 HOH B1417 -13.398 -18.092 -10.011 1.00 0.00 H +HETATM12448 H2 HOH B1417 41.972 27.099 -17.348 1.00 0.00 H +HETATM12449 O HOH B1418 -17.217 -13.046 12.396 1.00 0.00 O +HETATM12450 O HOH B1418 45.547 13.368 -21.321 1.00 0.00 O +HETATM12451 H1 HOH B1418 -17.698 -13.160 11.577 1.00 0.00 H +HETATM12452 H1 HOH B1418 44.743 13.275 -20.810 1.00 0.00 H +HETATM12453 H2 HOH B1418 -17.098 -12.100 12.475 1.00 0.00 H +HETATM12454 H2 HOH B1418 46.137 12.704 -20.965 1.00 0.00 H +HETATM12455 O HOH B1419 -10.061 -9.366 11.855 1.00 0.00 O +HETATM12456 O HOH B1419 46.966 38.766 -15.247 1.00 0.00 O +HETATM12457 H1 HOH B1419 -10.899 -9.500 11.413 1.00 0.00 H +HETATM12458 H1 HOH B1419 46.016 38.760 -15.365 1.00 0.00 H +HETATM12459 H2 HOH B1419 -9.762 -10.248 12.075 1.00 0.00 H +HETATM12460 H2 HOH B1419 47.319 38.611 -16.123 1.00 0.00 H +HETATM12461 O HOH B1420 0.396 -14.116 4.001 1.00 0.00 O +HETATM12462 O HOH B1420 44.112 22.471 -30.370 1.00 0.00 O +HETATM12463 H1 HOH B1420 -0.543 -14.156 3.819 1.00 0.00 H +HETATM12464 H1 HOH B1420 44.386 23.025 -31.100 1.00 0.00 H +HETATM12465 H2 HOH B1420 0.810 -14.445 3.203 1.00 0.00 H +HETATM12466 H2 HOH B1420 44.877 21.927 -30.181 1.00 0.00 H +HETATM12467 O HOH B1421 -19.215 -8.717 1.973 1.00 0.00 O +HETATM12468 O HOH B1421 40.497 31.820 -38.652 1.00 0.00 O +HETATM12469 H1 HOH B1421 -19.979 -9.137 2.367 1.00 0.00 H +HETATM12470 H1 HOH B1421 41.112 32.151 -39.307 1.00 0.00 H +HETATM12471 H2 HOH B1421 -18.465 -9.163 2.368 1.00 0.00 H +HETATM12472 H2 HOH B1421 41.016 31.749 -37.850 1.00 0.00 H +HETATM12473 O HOH B1422 -12.949 -18.772 9.219 1.00 0.00 O +HETATM12474 O HOH B1422 36.812 33.682 -40.863 1.00 0.00 O +HETATM12475 H1 HOH B1422 -12.574 -18.891 10.092 1.00 0.00 H +HETATM12476 H1 HOH B1422 37.332 33.186 -41.495 1.00 0.00 H +HETATM12477 H2 HOH B1422 -12.199 -18.566 8.661 1.00 0.00 H +HETATM12478 H2 HOH B1422 37.250 33.536 -40.025 1.00 0.00 H +HETATM12479 O HOH B1423 -19.998 -18.151 9.447 1.00 0.00 O +HETATM12480 O HOH B1423 36.904 30.735 -20.819 1.00 0.00 O +HETATM12481 H1 HOH B1423 -19.327 -17.599 9.850 1.00 0.00 H +HETATM12482 H1 HOH B1423 37.154 30.067 -21.457 1.00 0.00 H +HETATM12483 H2 HOH B1423 -20.618 -17.532 9.063 1.00 0.00 H +HETATM12484 H2 HOH B1423 37.590 31.399 -20.885 1.00 0.00 H +HETATM12485 O HOH B1424 -16.570 -3.642 -6.081 1.00 0.00 O +HETATM12486 O HOH B1424 43.041 36.016 -23.088 1.00 0.00 O +HETATM12487 H1 HOH B1424 -16.757 -4.572 -5.956 1.00 0.00 H +HETATM12488 H1 HOH B1424 43.053 36.463 -23.934 1.00 0.00 H +HETATM12489 H2 HOH B1424 -16.539 -3.281 -5.195 1.00 0.00 H +HETATM12490 H2 HOH B1424 43.870 36.261 -22.676 1.00 0.00 H +HETATM12491 O HOH B1425 -14.826 -5.341 14.846 1.00 0.00 O +HETATM12492 O HOH B1425 46.473 12.005 -15.016 1.00 0.00 O +HETATM12493 H1 HOH B1425 -14.403 -4.576 14.455 1.00 0.00 H +HETATM12494 H1 HOH B1425 45.593 11.806 -15.336 1.00 0.00 H +HETATM12495 H2 HOH B1425 -15.312 -4.991 15.593 1.00 0.00 H +HETATM12496 H2 HOH B1425 46.349 12.224 -14.093 1.00 0.00 H +HETATM12497 O HOH B1426 -22.597 -19.560 15.791 1.00 0.00 O +HETATM12498 O HOH B1426 47.789 30.908 -15.973 1.00 0.00 O +HETATM12499 H1 HOH B1426 -21.797 -19.114 16.069 1.00 0.00 H +HETATM12500 H1 HOH B1426 46.982 31.403 -16.117 1.00 0.00 H +HETATM12501 H2 HOH B1426 -23.264 -18.873 15.783 1.00 0.00 H +HETATM12502 H2 HOH B1426 48.067 31.154 -15.091 1.00 0.00 H +HETATM12503 O HOH B1427 -11.641 -7.972 5.813 1.00 0.00 O +HETATM12504 O HOH B1427 37.538 35.857 -16.707 1.00 0.00 O +HETATM12505 H1 HOH B1427 -12.143 -8.762 5.616 1.00 0.00 H +HETATM12506 H1 HOH B1427 36.658 36.195 -16.869 1.00 0.00 H +HETATM12507 H2 HOH B1427 -11.720 -7.435 5.024 1.00 0.00 H +HETATM12508 H2 HOH B1427 37.438 35.281 -15.949 1.00 0.00 H +HETATM12509 O HOH B1428 -21.333 7.770 15.425 1.00 0.00 O +HETATM12510 O HOH B1428 47.735 38.151 -20.993 1.00 0.00 O +HETATM12511 H1 HOH B1428 -21.106 7.576 14.515 1.00 0.00 H +HETATM12512 H1 HOH B1428 48.491 38.162 -20.406 1.00 0.00 H +HETATM12513 H2 HOH B1428 -21.467 8.717 15.442 1.00 0.00 H +HETATM12514 H2 HOH B1428 47.542 39.075 -21.153 1.00 0.00 H +HETATM12515 O HOH B1429 -15.549 -0.907 15.728 1.00 0.00 O +HETATM12516 O HOH B1429 42.533 39.473 -18.743 1.00 0.00 O +HETATM12517 H1 HOH B1429 -15.312 -1.421 16.500 1.00 0.00 H +HETATM12518 H1 HOH B1429 43.033 38.939 -18.126 1.00 0.00 H +HETATM12519 H2 HOH B1429 -16.144 -0.235 16.060 1.00 0.00 H +HETATM12520 H2 HOH B1429 43.165 39.714 -19.420 1.00 0.00 H +HETATM12521 O HOH B1430 -13.560 -15.676 11.561 1.00 0.00 O +HETATM12522 O HOH B1430 51.507 11.918 -21.446 1.00 0.00 O +HETATM12523 H1 HOH B1430 -14.459 -15.613 11.884 1.00 0.00 H +HETATM12524 H1 HOH B1430 51.143 11.770 -20.573 1.00 0.00 H +HETATM12525 H2 HOH B1430 -13.650 -15.722 10.609 1.00 0.00 H +HETATM12526 H2 HOH B1430 52.411 11.610 -21.384 1.00 0.00 H +HETATM12527 O HOH B1431 -16.213 -8.778 16.372 1.00 0.00 O +HETATM12528 O HOH B1431 44.523 31.485 -23.288 1.00 0.00 O +HETATM12529 H1 HOH B1431 -15.265 -8.648 16.380 1.00 0.00 H +HETATM12530 H1 HOH B1431 43.859 31.405 -23.973 1.00 0.00 H +HETATM12531 H2 HOH B1431 -16.382 -9.364 17.110 1.00 0.00 H +HETATM12532 H2 HOH B1431 44.614 30.599 -22.937 1.00 0.00 H +HETATM12533 O HOH B1432 -16.961 -11.939 9.394 1.00 0.00 O +HETATM12534 O HOH B1432 50.163 13.171 -14.408 1.00 0.00 O +HETATM12535 H1 HOH B1432 -17.368 -12.797 9.512 1.00 0.00 H +HETATM12536 H1 HOH B1432 49.800 12.302 -14.584 1.00 0.00 H +HETATM12537 H2 HOH B1432 -17.474 -11.523 8.701 1.00 0.00 H +HETATM12538 H2 HOH B1432 50.682 13.375 -15.186 1.00 0.00 H +HETATM12539 O HOH B1433 -18.413 -17.700 16.507 1.00 0.00 O +HETATM12540 O HOH B1433 52.730 25.539 -17.238 1.00 0.00 O +HETATM12541 H1 HOH B1433 -18.969 -17.772 17.282 1.00 0.00 H +HETATM12542 H1 HOH B1433 53.403 26.219 -17.280 1.00 0.00 H +HETATM12543 H2 HOH B1433 -18.897 -18.158 15.820 1.00 0.00 H +HETATM12544 H2 HOH B1433 51.922 26.013 -17.043 1.00 0.00 H +HETATM12545 O HOH B1434 4.562 -20.281 14.223 1.00 0.00 O +HETATM12546 O HOH B1434 48.693 11.368 -23.145 1.00 0.00 O +HETATM12547 H1 HOH B1434 4.932 -19.537 14.698 1.00 0.00 H +HETATM12548 H1 HOH B1434 49.593 11.418 -22.822 1.00 0.00 H +HETATM12549 H2 HOH B1434 5.087 -20.342 13.425 1.00 0.00 H +HETATM12550 H2 HOH B1434 48.568 10.445 -23.365 1.00 0.00 H +HETATM12551 O HOH B1435 -5.545 -16.655 9.205 1.00 0.00 O +HETATM12552 O HOH B1435 43.881 11.081 -15.002 1.00 0.00 O +HETATM12553 H1 HOH B1435 -5.513 -17.569 9.489 1.00 0.00 H +HETATM12554 H1 HOH B1435 43.224 11.222 -14.320 1.00 0.00 H +HETATM12555 H2 HOH B1435 -5.035 -16.638 8.395 1.00 0.00 H +HETATM12556 H2 HOH B1435 43.817 10.147 -15.206 1.00 0.00 H +HETATM12557 O HOH B1436 -11.338 -5.784 -9.904 1.00 0.00 O +HETATM12558 O HOH B1436 45.764 31.828 -19.979 1.00 0.00 O +HETATM12559 H1 HOH B1436 -10.942 -5.509 -10.730 1.00 0.00 H +HETATM12560 H1 HOH B1436 45.924 32.313 -20.789 1.00 0.00 H +HETATM12561 H2 HOH B1436 -11.770 -6.613 -10.109 1.00 0.00 H +HETATM12562 H2 HOH B1436 46.624 31.763 -19.564 1.00 0.00 H +HETATM12563 O HOH B1437 -9.714 -18.542 11.183 1.00 0.00 O +HETATM12564 O HOH B1437 50.760 27.075 -16.749 1.00 0.00 O +HETATM12565 H1 HOH B1437 -9.073 -18.635 11.888 1.00 0.00 H +HETATM12566 H1 HOH B1437 50.869 27.506 -15.901 1.00 0.00 H +HETATM12567 H2 HOH B1437 -10.481 -18.156 11.606 1.00 0.00 H +HETATM12568 H2 HOH B1437 50.173 26.341 -16.571 1.00 0.00 H +HETATM12569 O HOH B1438 -15.152 -9.354 7.656 1.00 0.00 O +HETATM12570 O HOH B1438 42.907 36.225 -16.850 1.00 0.00 O +HETATM12571 H1 HOH B1438 -16.076 -9.197 7.462 1.00 0.00 H +HETATM12572 H1 HOH B1438 41.982 36.099 -17.063 1.00 0.00 H +HETATM12573 H2 HOH B1438 -15.144 -9.642 8.569 1.00 0.00 H +HETATM12574 H2 HOH B1438 43.348 36.240 -17.699 1.00 0.00 H +HETATM12575 O HOH B1439 -16.183 -3.033 10.445 1.00 0.00 O +HETATM12576 O HOH B1439 50.081 30.724 -39.367 1.00 0.00 O +HETATM12577 H1 HOH B1439 -15.303 -3.118 10.811 1.00 0.00 H +HETATM12578 H1 HOH B1439 49.996 30.581 -40.310 1.00 0.00 H +HETATM12579 H2 HOH B1439 -16.397 -2.105 10.546 1.00 0.00 H +HETATM12580 H2 HOH B1439 50.651 30.016 -39.068 1.00 0.00 H +HETATM12581 O HOH B1440 -17.161 -12.180 -7.759 1.00 0.00 O +HETATM12582 O HOH B1440 42.768 37.361 -25.461 1.00 0.00 O +HETATM12583 H1 HOH B1440 -17.730 -11.428 -7.594 1.00 0.00 H +HETATM12584 H1 HOH B1440 42.457 37.090 -26.325 1.00 0.00 H +HETATM12585 H2 HOH B1440 -16.403 -12.037 -7.193 1.00 0.00 H +HETATM12586 H2 HOH B1440 42.169 38.060 -25.199 1.00 0.00 H +HETATM12587 O HOH B1441 5.744 -12.021 -1.723 1.00 0.00 O +HETATM12588 O HOH B1441 51.426 38.537 -39.892 1.00 0.00 O +HETATM12589 H1 HOH B1441 5.821 -12.935 -1.998 1.00 0.00 H +HETATM12590 H1 HOH B1441 51.290 37.611 -40.092 1.00 0.00 H +HETATM12591 H2 HOH B1441 4.922 -11.722 -2.111 1.00 0.00 H +HETATM12592 H2 HOH B1441 50.758 38.994 -40.403 1.00 0.00 H +HETATM12593 O HOH B1442 -3.307 -10.546 -11.131 1.00 0.00 O +HETATM12594 O HOH B1442 44.714 10.990 -41.970 1.00 0.00 O +HETATM12595 H1 HOH B1442 -2.839 -11.169 -10.576 1.00 0.00 H +HETATM12596 H1 HOH B1442 44.030 10.320 -41.994 1.00 0.00 H +HETATM12597 H2 HOH B1442 -2.827 -10.555 -11.960 1.00 0.00 H +HETATM12598 H2 HOH B1442 44.301 11.768 -42.343 1.00 0.00 H +HETATM12599 O HOH B1443 -19.477 -1.333 -6.654 1.00 0.00 O +HETATM12600 O HOH B1443 43.661 38.982 -32.608 1.00 0.00 O +HETATM12601 H1 HOH B1443 -19.080 -0.488 -6.441 1.00 0.00 H +HETATM12602 H1 HOH B1443 44.240 38.660 -31.918 1.00 0.00 H +HETATM12603 H2 HOH B1443 -18.963 -1.660 -7.392 1.00 0.00 H +HETATM12604 H2 HOH B1443 43.139 39.663 -32.184 1.00 0.00 H +HETATM12605 O HOH B1444 -23.494 8.947 -11.928 1.00 0.00 O +HETATM12606 O HOH B1444 48.461 26.675 -29.280 1.00 0.00 O +HETATM12607 H1 HOH B1444 -23.194 9.459 -12.679 1.00 0.00 H +HETATM12608 H1 HOH B1444 48.093 25.795 -29.208 1.00 0.00 H +HETATM12609 H2 HOH B1444 -23.334 8.037 -12.178 1.00 0.00 H +HETATM12610 H2 HOH B1444 47.822 27.160 -29.803 1.00 0.00 H +HETATM12611 O HOH B1445 -17.463 -15.616 2.326 1.00 0.00 O +HETATM12612 O HOH B1445 44.051 38.401 -15.348 1.00 0.00 O +HETATM12613 H1 HOH B1445 -17.945 -15.064 1.711 1.00 0.00 H +HETATM12614 H1 HOH B1445 43.725 37.817 -16.033 1.00 0.00 H +HETATM12615 H2 HOH B1445 -18.090 -15.801 3.025 1.00 0.00 H +HETATM12616 H2 HOH B1445 43.649 38.074 -14.543 1.00 0.00 H +HETATM12617 O HOH B1446 -9.121 -11.907 12.188 1.00 0.00 O +HETATM12618 O HOH B1446 48.750 25.049 -16.786 1.00 0.00 O +HETATM12619 H1 HOH B1446 -9.835 -12.540 12.259 1.00 0.00 H +HETATM12620 H1 HOH B1446 48.628 24.100 -16.809 1.00 0.00 H +HETATM12621 H2 HOH B1446 -8.650 -11.982 13.018 1.00 0.00 H +HETATM12622 H2 HOH B1446 48.831 25.302 -17.706 1.00 0.00 H +HETATM12623 O HOH B1447 -8.220 -3.351 -6.232 1.00 0.00 O +HETATM12624 O HOH B1447 41.130 9.990 -22.248 1.00 0.00 O +HETATM12625 H1 HOH B1447 -8.925 -3.645 -6.810 1.00 0.00 H +HETATM12626 H1 HOH B1447 40.780 10.617 -21.615 1.00 0.00 H +HETATM12627 H2 HOH B1447 -8.662 -3.109 -5.418 1.00 0.00 H +HETATM12628 H2 HOH B1447 40.992 9.135 -21.839 1.00 0.00 H +HETATM12629 O HOH B1448 -22.755 -10.525 12.061 1.00 0.00 O +HETATM12630 O HOH B1448 50.299 17.610 -37.790 1.00 0.00 O +HETATM12631 H1 HOH B1448 -22.046 -10.649 12.692 1.00 0.00 H +HETATM12632 H1 HOH B1448 50.991 17.489 -38.440 1.00 0.00 H +HETATM12633 H2 HOH B1448 -22.319 -10.218 11.267 1.00 0.00 H +HETATM12634 H2 HOH B1448 50.028 16.721 -37.561 1.00 0.00 H +HETATM12635 O HOH B1449 -8.929 -20.025 0.084 1.00 0.00 O +HETATM12636 O HOH B1449 47.871 16.160 -35.268 1.00 0.00 O +HETATM12637 H1 HOH B1449 -8.264 -20.675 0.313 1.00 0.00 H +HETATM12638 H1 HOH B1449 48.692 15.733 -35.511 1.00 0.00 H +HETATM12639 H2 HOH B1449 -8.784 -19.306 0.698 1.00 0.00 H +HETATM12640 H2 HOH B1449 47.205 15.716 -35.793 1.00 0.00 H +HETATM12641 O HOH B1450 -9.976 -1.991 -2.405 1.00 0.00 O +HETATM12642 O HOH B1450 46.402 16.025 -13.179 1.00 0.00 O +HETATM12643 H1 HOH B1450 -10.001 -2.043 -1.450 1.00 0.00 H +HETATM12644 H1 HOH B1450 46.749 16.703 -12.600 1.00 0.00 H +HETATM12645 H2 HOH B1450 -10.085 -2.897 -2.697 1.00 0.00 H +HETATM12646 H2 HOH B1450 45.782 16.486 -13.745 1.00 0.00 H +HETATM12647 O HOH B1451 -19.257 -16.180 13.728 1.00 0.00 O +HETATM12648 O HOH B1451 35.689 16.542 -25.562 1.00 0.00 O +HETATM12649 H1 HOH B1451 -20.185 -16.045 13.537 1.00 0.00 H +HETATM12650 H1 HOH B1451 36.407 17.146 -25.373 1.00 0.00 H +HETATM12651 H2 HOH B1451 -19.023 -15.456 14.308 1.00 0.00 H +HETATM12652 H2 HOH B1451 35.346 16.835 -26.406 1.00 0.00 H +HETATM12653 O HOH B1452 -19.804 -7.425 10.200 1.00 0.00 O +HETATM12654 O HOH B1452 51.498 16.831 -42.485 1.00 0.00 O +HETATM12655 H1 HOH B1452 -19.845 -6.479 10.342 1.00 0.00 H +HETATM12656 H1 HOH B1452 50.831 16.666 -41.818 1.00 0.00 H +HETATM12657 H2 HOH B1452 -19.488 -7.518 9.301 1.00 0.00 H +HETATM12658 H2 HOH B1452 52.085 17.471 -42.084 1.00 0.00 H +HETATM12659 O HOH B1453 -2.830 -17.907 11.161 1.00 0.00 O +HETATM12660 O HOH B1453 36.091 32.705 -29.887 1.00 0.00 O +HETATM12661 H1 HOH B1453 -3.177 -18.070 10.284 1.00 0.00 H +HETATM12662 H1 HOH B1453 35.841 31.797 -30.057 1.00 0.00 H +HETATM12663 H2 HOH B1453 -2.929 -18.742 11.618 1.00 0.00 H +HETATM12664 H2 HOH B1453 36.988 32.650 -29.558 1.00 0.00 H +HETATM12665 O HOH B1454 -9.056 -8.131 3.189 1.00 0.00 O +HETATM12666 O HOH B1454 50.426 21.073 -22.650 1.00 0.00 O +HETATM12667 H1 HOH B1454 -9.437 -7.373 3.633 1.00 0.00 H +HETATM12668 H1 HOH B1454 49.749 21.546 -23.134 1.00 0.00 H +HETATM12669 H2 HOH B1454 -8.199 -8.244 3.600 1.00 0.00 H +HETATM12670 H2 HOH B1454 51.006 21.759 -22.317 1.00 0.00 H +HETATM12671 O HOH B1455 -14.656 -2.922 -12.501 1.00 0.00 O +HETATM12672 O HOH B1455 52.336 16.820 -39.259 1.00 0.00 O +HETATM12673 H1 HOH B1455 -13.891 -3.297 -12.937 1.00 0.00 H +HETATM12674 H1 HOH B1455 52.825 17.329 -39.906 1.00 0.00 H +HETATM12675 H2 HOH B1455 -14.294 -2.425 -11.767 1.00 0.00 H +HETATM12676 H2 HOH B1455 52.413 15.914 -39.559 1.00 0.00 H +HETATM12677 O HOH B1456 -14.729 7.641 11.827 1.00 0.00 O +HETATM12678 O HOH B1456 41.244 13.730 -25.183 1.00 0.00 O +HETATM12679 H1 HOH B1456 -14.915 7.391 10.922 1.00 0.00 H +HETATM12680 H1 HOH B1456 41.758 13.229 -24.551 1.00 0.00 H +HETATM12681 H2 HOH B1456 -13.982 8.236 11.763 1.00 0.00 H +HETATM12682 H2 HOH B1456 40.738 13.070 -25.658 1.00 0.00 H +HETATM12683 O HOH B1457 -17.161 -8.371 11.249 1.00 0.00 O +HETATM12684 O HOH B1457 46.136 16.949 -22.231 1.00 0.00 O +HETATM12685 H1 HOH B1457 -18.002 -8.050 10.921 1.00 0.00 H +HETATM12686 H1 HOH B1457 46.976 16.607 -22.539 1.00 0.00 H +HETATM12687 H2 HOH B1457 -16.812 -7.645 11.765 1.00 0.00 H +HETATM12688 H2 HOH B1457 46.257 17.069 -21.289 1.00 0.00 H +HETATM12689 O HOH B1458 -24.205 -11.378 7.226 1.00 0.00 O +HETATM12690 O HOH B1458 41.059 18.739 -29.799 1.00 0.00 O +HETATM12691 H1 HOH B1458 -24.489 -12.181 7.662 1.00 0.00 H +HETATM12692 H1 HOH B1458 40.173 18.658 -29.447 1.00 0.00 H +HETATM12693 H2 HOH B1458 -24.391 -10.683 7.857 1.00 0.00 H +HETATM12694 H2 HOH B1458 41.035 19.537 -30.328 1.00 0.00 H +HETATM12695 O HOH B1459 -13.007 -10.256 5.610 1.00 0.00 O +HETATM12696 O HOH B1459 36.871 35.196 -32.056 1.00 0.00 O +HETATM12697 H1 HOH B1459 -13.621 -10.914 5.285 1.00 0.00 H +HETATM12698 H1 HOH B1459 37.512 34.613 -32.463 1.00 0.00 H +HETATM12699 H2 HOH B1459 -13.159 -10.231 6.555 1.00 0.00 H +HETATM12700 H2 HOH B1459 36.069 34.676 -32.008 1.00 0.00 H +HETATM12701 O HOH B1460 -9.985 0.749 -12.094 1.00 0.00 O +HETATM12702 O HOH B1460 36.187 13.251 -41.039 1.00 0.00 O +HETATM12703 H1 HOH B1460 -10.855 1.034 -12.373 1.00 0.00 H +HETATM12704 H1 HOH B1460 36.532 13.756 -41.775 1.00 0.00 H +HETATM12705 H2 HOH B1460 -9.523 0.555 -12.909 1.00 0.00 H +HETATM12706 H2 HOH B1460 35.248 13.184 -41.213 1.00 0.00 H +HETATM12707 O HOH B1461 -13.595 -10.219 2.210 1.00 0.00 O +HETATM12708 O HOH B1461 37.324 24.377 -37.491 1.00 0.00 O +HETATM12709 H1 HOH B1461 -12.662 -10.026 2.116 1.00 0.00 H +HETATM12710 H1 HOH B1461 36.702 24.327 -38.218 1.00 0.00 H +HETATM12711 H2 HOH B1461 -13.625 -10.997 2.766 1.00 0.00 H +HETATM12712 H2 HOH B1461 37.390 23.478 -37.170 1.00 0.00 H +HETATM12713 O HOH B1462 -20.815 -12.995 12.899 1.00 0.00 O +HETATM12714 O HOH B1462 35.802 21.647 -31.539 1.00 0.00 O +HETATM12715 H1 HOH B1462 -20.015 -13.514 12.983 1.00 0.00 H +HETATM12716 H1 HOH B1462 36.069 21.419 -30.649 1.00 0.00 H +HETATM12717 H2 HOH B1462 -20.961 -12.931 11.955 1.00 0.00 H +HETATM12718 H2 HOH B1462 36.528 22.167 -31.882 1.00 0.00 H +HETATM12719 O HOH B1463 -4.544 -4.437 -0.058 1.00 0.00 O +HETATM12720 O HOH B1463 52.282 19.383 -36.045 1.00 0.00 O +HETATM12721 H1 HOH B1463 -3.785 -4.485 0.523 1.00 0.00 H +HETATM12722 H1 HOH B1463 51.914 18.916 -36.796 1.00 0.00 H +HETATM12723 H2 HOH B1463 -5.078 -5.195 0.181 1.00 0.00 H +HETATM12724 H2 HOH B1463 53.186 19.075 -35.990 1.00 0.00 H +HETATM12725 O HOH B1464 -23.381 -6.006 16.494 1.00 0.00 O +HETATM12726 O HOH B1464 40.421 35.627 -37.897 1.00 0.00 O +HETATM12727 H1 HOH B1464 -22.833 -5.242 16.312 1.00 0.00 H +HETATM12728 H1 HOH B1464 39.981 36.451 -37.685 1.00 0.00 H +HETATM12729 H2 HOH B1464 -23.423 -6.049 17.449 1.00 0.00 H +HETATM12730 H2 HOH B1464 39.708 35.009 -38.057 1.00 0.00 H +HETATM12731 O HOH B1465 -13.026 -6.992 15.739 1.00 0.00 O +HETATM12732 O HOH B1465 35.659 16.149 -35.856 1.00 0.00 O +HETATM12733 H1 HOH B1465 -13.666 -6.445 15.284 1.00 0.00 H +HETATM12734 H1 HOH B1465 35.081 15.708 -36.480 1.00 0.00 H +HETATM12735 H2 HOH B1465 -12.468 -7.339 15.043 1.00 0.00 H +HETATM12736 H2 HOH B1465 36.337 16.551 -36.400 1.00 0.00 H +HETATM12737 O HOH B1466 4.061 -18.869 4.627 1.00 0.00 O +HETATM12738 O HOH B1466 41.039 11.453 -29.044 1.00 0.00 O +HETATM12739 H1 HOH B1466 4.004 -19.793 4.871 1.00 0.00 H +HETATM12740 H1 HOH B1466 41.981 11.360 -29.191 1.00 0.00 H +HETATM12741 H2 HOH B1466 4.007 -18.398 5.459 1.00 0.00 H +HETATM12742 H2 HOH B1466 40.748 12.059 -29.725 1.00 0.00 H +HETATM12743 O HOH B1467 2.558 -8.278 -11.284 1.00 0.00 O +HETATM12744 O HOH B1467 47.669 13.603 -42.836 1.00 0.00 O +HETATM12745 H1 HOH B1467 2.549 -7.703 -10.518 1.00 0.00 H +HETATM12746 H1 HOH B1467 47.077 14.326 -43.043 1.00 0.00 H +HETATM12747 H2 HOH B1467 3.262 -8.902 -11.109 1.00 0.00 H +HETATM12748 H2 HOH B1467 48.344 13.644 -43.514 1.00 0.00 H +HETATM12749 O HOH B1468 -8.538 -16.875 -11.652 1.00 0.00 O +HETATM12750 O HOH B1468 44.178 14.213 -23.717 1.00 0.00 O +HETATM12751 H1 HOH B1468 -7.979 -17.651 -11.690 1.00 0.00 H +HETATM12752 H1 HOH B1468 44.785 13.910 -23.041 1.00 0.00 H +HETATM12753 H2 HOH B1468 -8.883 -16.784 -12.540 1.00 0.00 H +HETATM12754 H2 HOH B1468 43.443 13.601 -23.670 1.00 0.00 H +HETATM12755 O HOH B1469 -23.497 -16.768 10.815 1.00 0.00 O +HETATM12756 O HOH B1469 52.674 19.591 -13.050 1.00 0.00 O +HETATM12757 H1 HOH B1469 -23.816 -17.645 10.604 1.00 0.00 H +HETATM12758 H1 HOH B1469 52.561 20.528 -12.895 1.00 0.00 H +HETATM12759 H2 HOH B1469 -22.734 -16.647 10.249 1.00 0.00 H +HETATM12760 H2 HOH B1469 52.988 19.533 -13.953 1.00 0.00 H +HETATM12761 O HOH B1470 -10.479 -0.466 4.105 1.00 0.00 O +HETATM12762 O HOH B1470 39.813 29.075 -27.583 1.00 0.00 O +HETATM12763 H1 HOH B1470 -10.552 0.339 3.592 1.00 0.00 H +HETATM12764 H1 HOH B1470 38.903 29.273 -27.804 1.00 0.00 H +HETATM12765 H2 HOH B1470 -9.667 -0.872 3.800 1.00 0.00 H +HETATM12766 H2 HOH B1470 39.865 29.207 -26.637 1.00 0.00 H +HETATM12767 O HOH B1471 -13.853 -13.008 2.782 1.00 0.00 O +HETATM12768 O HOH B1471 47.768 17.270 -30.923 1.00 0.00 O +HETATM12769 H1 HOH B1471 -13.828 -13.862 3.214 1.00 0.00 H +HETATM12770 H1 HOH B1471 48.708 17.245 -31.102 1.00 0.00 H +HETATM12771 H2 HOH B1471 -14.231 -13.186 1.921 1.00 0.00 H +HETATM12772 H2 HOH B1471 47.595 16.464 -30.437 1.00 0.00 H +HETATM12773 O HOH B1472 -8.814 -15.997 12.970 1.00 0.00 O +HETATM12774 O HOH B1472 38.265 18.741 -34.511 1.00 0.00 O +HETATM12775 H1 HOH B1472 -9.509 -15.339 12.981 1.00 0.00 H +HETATM12776 H1 HOH B1472 38.688 18.943 -33.676 1.00 0.00 H +HETATM12777 H2 HOH B1472 -8.581 -16.085 12.046 1.00 0.00 H +HETATM12778 H2 HOH B1472 37.399 19.142 -34.444 1.00 0.00 H +HETATM12779 O HOH B1473 -14.994 -12.102 15.112 1.00 0.00 O +HETATM12780 O HOH B1473 37.595 18.066 -24.718 1.00 0.00 O +HETATM12781 H1 HOH B1473 -15.570 -12.009 14.353 1.00 0.00 H +HETATM12782 H1 HOH B1473 38.446 18.470 -24.550 1.00 0.00 H +HETATM12783 H2 HOH B1473 -14.185 -11.660 14.855 1.00 0.00 H +HETATM12784 H2 HOH B1473 37.037 18.376 -24.005 1.00 0.00 H +HETATM12785 O HOH B1474 -16.425 -13.089 6.591 1.00 0.00 O +HETATM12786 O HOH B1474 41.694 13.319 -39.810 1.00 0.00 O +HETATM12787 H1 HOH B1474 -16.448 -14.045 6.564 1.00 0.00 H +HETATM12788 H1 HOH B1474 41.341 14.183 -39.596 1.00 0.00 H +HETATM12789 H2 HOH B1474 -15.585 -12.880 7.001 1.00 0.00 H +HETATM12790 H2 HOH B1474 41.004 12.900 -40.325 1.00 0.00 H +HETATM12791 O HOH B1475 -7.473 9.758 -7.467 1.00 0.00 O +HETATM12792 O HOH B1475 41.515 20.095 -37.781 1.00 0.00 O +HETATM12793 H1 HOH B1475 -7.622 9.023 -6.871 1.00 0.00 H +HETATM12794 H1 HOH B1475 41.264 20.651 -37.043 1.00 0.00 H +HETATM12795 H2 HOH B1475 -7.756 9.434 -8.322 1.00 0.00 H +HETATM12796 H2 HOH B1475 41.501 20.680 -38.538 1.00 0.00 H +HETATM12797 O HOH B1476 -14.542 7.043 -7.744 1.00 0.00 O +HETATM12798 O HOH B1476 51.580 25.759 -42.470 1.00 0.00 O +HETATM12799 H1 HOH B1476 -15.439 7.261 -7.998 1.00 0.00 H +HETATM12800 H1 HOH B1476 50.698 25.421 -42.317 1.00 0.00 H +HETATM12801 H2 HOH B1476 -14.004 7.357 -8.471 1.00 0.00 H +HETATM12802 H2 HOH B1476 52.019 25.067 -42.965 1.00 0.00 H +HETATM12803 O HOH B1477 -23.250 -14.132 -3.504 1.00 0.00 O +HETATM12804 O HOH B1477 52.808 34.300 -31.551 1.00 0.00 O +HETATM12805 H1 HOH B1477 -23.723 -13.865 -4.292 1.00 0.00 H +HETATM12806 H1 HOH B1477 52.762 33.906 -32.422 1.00 0.00 H +HETATM12807 H2 HOH B1477 -22.451 -13.605 -3.513 1.00 0.00 H +HETATM12808 H2 HOH B1477 53.505 34.953 -31.619 1.00 0.00 H +HETATM12809 O HOH B1478 -13.220 2.721 7.638 1.00 0.00 O +HETATM12810 O HOH B1478 39.727 27.048 -22.241 1.00 0.00 O +HETATM12811 H1 HOH B1478 -13.187 1.773 7.761 1.00 0.00 H +HETATM12812 H1 HOH B1478 39.186 27.444 -22.924 1.00 0.00 H +HETATM12813 H2 HOH B1478 -13.851 2.849 6.929 1.00 0.00 H +HETATM12814 H2 HOH B1478 40.413 27.695 -22.073 1.00 0.00 H +HETATM12815 O HOH B1479 -13.285 5.521 -5.820 1.00 0.00 O +HETATM12816 O HOH B1479 50.699 12.924 -31.172 1.00 0.00 O +HETATM12817 H1 HOH B1479 -13.478 6.003 -5.017 1.00 0.00 H +HETATM12818 H1 HOH B1479 51.559 12.516 -31.275 1.00 0.00 H +HETATM12819 H2 HOH B1479 -13.612 6.084 -6.522 1.00 0.00 H +HETATM12820 H2 HOH B1479 50.205 12.310 -30.628 1.00 0.00 H +HETATM12821 O HOH B1480 -21.697 -1.403 -2.169 1.00 0.00 O +HETATM12822 O HOH B1480 36.883 16.625 -28.982 1.00 0.00 O +HETATM12823 H1 HOH B1480 -21.188 -0.856 -1.571 1.00 0.00 H +HETATM12824 H1 HOH B1480 35.995 16.552 -28.635 1.00 0.00 H +HETATM12825 H2 HOH B1480 -21.317 -1.233 -3.031 1.00 0.00 H +HETATM12826 H2 HOH B1480 37.176 17.495 -28.712 1.00 0.00 H +HETATM12827 O HOH B1481 -10.405 -4.654 -7.354 1.00 0.00 O +HETATM12828 O HOH B1481 36.832 28.146 -34.986 1.00 0.00 O +HETATM12829 H1 HOH B1481 -10.254 -5.592 -7.468 1.00 0.00 H +HETATM12830 H1 HOH B1481 37.415 28.274 -34.237 1.00 0.00 H +HETATM12831 H2 HOH B1481 -10.989 -4.416 -8.074 1.00 0.00 H +HETATM12832 H2 HOH B1481 36.042 27.756 -34.612 1.00 0.00 H +HETATM12833 O HOH B1482 -22.204 -15.509 -1.055 1.00 0.00 O +HETATM12834 O HOH B1482 46.479 27.857 -22.581 1.00 0.00 O +HETATM12835 H1 HOH B1482 -22.680 -15.168 -1.812 1.00 0.00 H +HETATM12836 H1 HOH B1482 47.145 27.691 -23.248 1.00 0.00 H +HETATM12837 H2 HOH B1482 -22.528 -14.995 -0.316 1.00 0.00 H +HETATM12838 H2 HOH B1482 46.321 27.002 -22.181 1.00 0.00 H +HETATM12839 O HOH B1483 -14.650 7.884 -4.529 1.00 0.00 O +HETATM12840 O HOH B1483 40.797 24.333 -26.767 1.00 0.00 O +HETATM12841 H1 HOH B1483 -14.950 7.876 -5.437 1.00 0.00 H +HETATM12842 H1 HOH B1483 41.469 24.251 -26.091 1.00 0.00 H +HETATM12843 H2 HOH B1483 -15.225 8.512 -4.092 1.00 0.00 H +HETATM12844 H2 HOH B1483 40.048 24.722 -26.316 1.00 0.00 H +HETATM12845 O HOH B1484 -12.644 0.202 8.126 1.00 0.00 O +HETATM12846 O HOH B1484 40.034 20.684 -42.097 1.00 0.00 O +HETATM12847 H1 HOH B1484 -12.751 -0.671 7.749 1.00 0.00 H +HETATM12848 H1 HOH B1484 39.328 21.257 -41.798 1.00 0.00 H +HETATM12849 H2 HOH B1484 -12.030 0.077 8.851 1.00 0.00 H +HETATM12850 H2 HOH B1484 40.752 20.848 -41.485 1.00 0.00 H +HETATM12851 O HOH B1485 -10.512 -13.447 -10.675 1.00 0.00 O +HETATM12852 O HOH B1485 52.414 28.235 -41.464 1.00 0.00 O +HETATM12853 H1 HOH B1485 -11.304 -12.984 -10.951 1.00 0.00 H +HETATM12854 H1 HOH B1485 52.350 27.344 -41.808 1.00 0.00 H +HETATM12855 H2 HOH B1485 -10.821 -14.092 -10.039 1.00 0.00 H +HETATM12856 H2 HOH B1485 53.041 28.670 -42.041 1.00 0.00 H +HETATM12857 O HOH B1486 -19.372 9.334 5.099 1.00 0.00 O +HETATM12858 O HOH B1486 44.142 28.739 -38.451 1.00 0.00 O +HETATM12859 H1 HOH B1486 -19.238 9.483 6.035 1.00 0.00 H +HETATM12860 H1 HOH B1486 44.073 27.809 -38.235 1.00 0.00 H +HETATM12861 H2 HOH B1486 -19.757 10.150 4.779 1.00 0.00 H +HETATM12862 H2 HOH B1486 43.502 28.871 -39.150 1.00 0.00 H +HETATM12863 O HOH B1487 -13.866 -0.319 -7.035 1.00 0.00 O +HETATM12864 O HOH B1487 36.543 22.012 -39.632 1.00 0.00 O +HETATM12865 H1 HOH B1487 -14.516 -0.672 -7.642 1.00 0.00 H +HETATM12866 H1 HOH B1487 36.395 22.674 -40.307 1.00 0.00 H +HETATM12867 H2 HOH B1487 -14.377 0.192 -6.407 1.00 0.00 H +HETATM12868 H2 HOH B1487 35.873 21.348 -39.796 1.00 0.00 H +HETATM12869 O HOH B1488 -11.281 -15.060 -8.481 1.00 0.00 O +HETATM12870 O HOH B1488 51.890 15.477 -31.340 1.00 0.00 O +HETATM12871 H1 HOH B1488 -10.689 -15.069 -7.729 1.00 0.00 H +HETATM12872 H1 HOH B1488 52.784 15.167 -31.200 1.00 0.00 H +HETATM12873 H2 HOH B1488 -11.974 -15.678 -8.248 1.00 0.00 H +HETATM12874 H2 HOH B1488 51.355 14.684 -31.319 1.00 0.00 H +HETATM12875 O HOH B1489 -21.045 4.419 6.223 1.00 0.00 O +HETATM12876 O HOH B1489 36.607 21.598 -36.679 1.00 0.00 O +HETATM12877 H1 HOH B1489 -20.166 4.043 6.178 1.00 0.00 H +HETATM12878 H1 HOH B1489 36.434 21.383 -37.596 1.00 0.00 H +HETATM12879 H2 HOH B1489 -20.955 5.287 5.830 1.00 0.00 H +HETATM12880 H2 HOH B1489 36.466 20.776 -36.209 1.00 0.00 H +HETATM12881 O HOH B1490 -24.334 1.292 -8.446 1.00 0.00 O +HETATM12882 O HOH B1490 43.551 10.743 -36.084 1.00 0.00 O +HETATM12883 H1 HOH B1490 -23.441 0.969 -8.562 1.00 0.00 H +HETATM12884 H1 HOH B1490 44.014 11.218 -35.394 1.00 0.00 H +HETATM12885 H2 HOH B1490 -24.882 0.651 -8.900 1.00 0.00 H +HETATM12886 H2 HOH B1490 43.240 11.426 -36.678 1.00 0.00 H +HETATM12887 O HOH B1491 -8.611 5.696 -8.399 1.00 0.00 O +HETATM12888 O HOH B1491 49.334 10.622 -14.351 1.00 0.00 O +HETATM12889 H1 HOH B1491 -8.731 4.914 -8.939 1.00 0.00 H +HETATM12890 H1 HOH B1491 48.437 10.489 -14.046 1.00 0.00 H +HETATM12891 H2 HOH B1491 -9.452 5.813 -7.956 1.00 0.00 H +HETATM12892 H2 HOH B1491 49.873 10.506 -13.568 1.00 0.00 H +HETATM12893 O HOH B1492 -10.154 0.143 0.046 1.00 0.00 O +HETATM12894 O HOH B1492 38.863 28.512 -18.354 1.00 0.00 O +HETATM12895 H1 HOH B1492 -9.911 1.030 -0.220 1.00 0.00 H +HETATM12896 H1 HOH B1492 38.238 27.788 -18.330 1.00 0.00 H +HETATM12897 H2 HOH B1492 -9.327 -0.267 0.300 1.00 0.00 H +HETATM12898 H2 HOH B1492 39.711 28.105 -18.177 1.00 0.00 H +HETATM12899 O HOH B1493 -11.529 4.787 8.758 1.00 0.00 O +HETATM12900 O HOH B1493 37.342 14.562 -38.918 1.00 0.00 O +HETATM12901 H1 HOH B1493 -11.884 4.068 8.235 1.00 0.00 H +HETATM12902 H1 HOH B1493 37.021 14.145 -39.718 1.00 0.00 H +HETATM12903 H2 HOH B1493 -11.045 5.323 8.130 1.00 0.00 H +HETATM12904 H2 HOH B1493 36.714 14.303 -38.244 1.00 0.00 H +HETATM12905 O HOH B1494 -19.694 2.304 3.440 1.00 0.00 O +HETATM12906 O HOH B1494 41.790 31.345 -17.766 1.00 0.00 O +HETATM12907 H1 HOH B1494 -19.095 3.050 3.471 1.00 0.00 H +HETATM12908 H1 HOH B1494 42.251 32.123 -18.079 1.00 0.00 H +HETATM12909 H2 HOH B1494 -19.161 1.558 3.716 1.00 0.00 H +HETATM12910 H2 HOH B1494 42.429 30.637 -17.852 1.00 0.00 H +HETATM12911 O HOH B1495 -18.574 1.211 -6.380 1.00 0.00 O +HETATM12912 O HOH B1495 45.518 21.620 -25.966 1.00 0.00 O +HETATM12913 H1 HOH B1495 -17.918 1.594 -5.798 1.00 0.00 H +HETATM12914 H1 HOH B1495 45.829 21.038 -25.273 1.00 0.00 H +HETATM12915 H2 HOH B1495 -19.390 1.249 -5.881 1.00 0.00 H +HETATM12916 H2 HOH B1495 45.751 21.170 -26.779 1.00 0.00 H +HETATM12917 O HOH B1496 -22.062 -1.399 -7.621 1.00 0.00 O +HETATM12918 O HOH B1496 40.906 21.370 -35.597 1.00 0.00 O +HETATM12919 H1 HOH B1496 -22.709 -1.560 -6.933 1.00 0.00 H +HETATM12920 H1 HOH B1496 40.473 20.737 -35.023 1.00 0.00 H +HETATM12921 H2 HOH B1496 -21.217 -1.534 -7.192 1.00 0.00 H +HETATM12922 H2 HOH B1496 41.203 22.063 -35.008 1.00 0.00 H +HETATM12923 O HOH B1497 -10.066 8.596 -5.773 1.00 0.00 O +HETATM12924 O HOH B1497 41.680 15.853 -30.155 1.00 0.00 O +HETATM12925 H1 HOH B1497 -9.616 7.961 -5.217 1.00 0.00 H +HETATM12926 H1 HOH B1497 42.390 15.740 -30.787 1.00 0.00 H +HETATM12927 H2 HOH B1497 -10.405 8.078 -6.503 1.00 0.00 H +HETATM12928 H2 HOH B1497 41.608 16.800 -30.041 1.00 0.00 H +HETATM12929 O HOH B1498 -17.876 -1.282 -10.765 1.00 0.00 O +HETATM12930 O HOH B1498 36.137 19.580 -29.247 1.00 0.00 O +HETATM12931 H1 HOH B1498 -18.468 -0.667 -11.198 1.00 0.00 H +HETATM12932 H1 HOH B1498 35.455 19.595 -28.575 1.00 0.00 H +HETATM12933 H2 HOH B1498 -18.375 -2.097 -10.710 1.00 0.00 H +HETATM12934 H2 HOH B1498 35.853 18.903 -29.862 1.00 0.00 H +HETATM12935 O HOH B1499 -18.520 7.202 16.794 1.00 0.00 O +HETATM12936 O HOH B1499 38.765 25.723 -25.703 1.00 0.00 O +HETATM12937 H1 HOH B1499 -19.116 7.365 16.062 1.00 0.00 H +HETATM12938 H1 HOH B1499 38.916 26.550 -25.246 1.00 0.00 H +HETATM12939 H2 HOH B1499 -19.010 6.623 17.378 1.00 0.00 H +HETATM12940 H2 HOH B1499 37.952 25.862 -26.189 1.00 0.00 H +HETATM12941 O HOH B1500 -17.107 2.903 -9.753 1.00 0.00 O +HETATM12942 O HOH B1500 49.370 16.267 -27.506 1.00 0.00 O +HETATM12943 H1 HOH B1500 -16.799 3.666 -10.241 1.00 0.00 H +HETATM12944 H1 HOH B1500 49.873 16.662 -28.218 1.00 0.00 H +HETATM12945 H2 HOH B1500 -16.726 3.006 -8.881 1.00 0.00 H +HETATM12946 H2 HOH B1500 49.056 17.012 -26.993 1.00 0.00 H +HETATM12947 O HOH B1501 -13.996 3.292 3.973 1.00 0.00 O +HETATM12948 O HOH B1501 39.542 24.130 -23.049 1.00 0.00 O +HETATM12949 H1 HOH B1501 -14.744 3.021 4.505 1.00 0.00 H +HETATM12950 H1 HOH B1501 38.952 24.860 -22.864 1.00 0.00 H +HETATM12951 H2 HOH B1501 -13.858 2.565 3.365 1.00 0.00 H +HETATM12952 H2 HOH B1501 39.498 24.021 -23.999 1.00 0.00 H +HETATM12953 O HOH B1502 -15.205 -14.748 -7.397 1.00 0.00 O +HETATM12954 O HOH B1502 52.844 12.056 -28.882 1.00 0.00 O +HETATM12955 H1 HOH B1502 -15.521 -14.515 -8.270 1.00 0.00 H +HETATM12956 H1 HOH B1502 53.085 11.498 -28.142 1.00 0.00 H +HETATM12957 H2 HOH B1502 -14.953 -15.668 -7.470 1.00 0.00 H +HETATM12958 H2 HOH B1502 52.624 12.899 -28.485 1.00 0.00 H +HETATM12959 O HOH B1503 -20.099 -0.039 -0.576 1.00 0.00 O +HETATM12960 O HOH B1503 41.804 13.460 -19.284 1.00 0.00 O +HETATM12961 H1 HOH B1503 -20.528 0.770 -0.299 1.00 0.00 H +HETATM12962 H1 HOH B1503 42.660 13.248 -18.911 1.00 0.00 H +HETATM12963 H2 HOH B1503 -19.338 -0.116 -0.000 1.00 0.00 H +HETATM12964 H2 HOH B1503 41.255 13.659 -18.526 1.00 0.00 H +HETATM12965 O HOH B1504 -21.125 -4.702 -9.935 1.00 0.00 O +HETATM12966 O HOH B1504 40.267 18.020 -42.784 1.00 0.00 O +HETATM12967 H1 HOH B1504 -20.736 -4.044 -10.511 1.00 0.00 H +HETATM12968 H1 HOH B1504 40.178 18.956 -42.605 1.00 0.00 H +HETATM12969 H2 HOH B1504 -20.572 -4.694 -9.154 1.00 0.00 H +HETATM12970 H2 HOH B1504 41.208 17.854 -42.729 1.00 0.00 H +HETATM12971 O HOH B1505 -20.193 -2.405 -4.216 1.00 0.00 O +HETATM12972 O HOH B1505 39.207 15.108 -28.422 1.00 0.00 O +HETATM12973 H1 HOH B1505 -20.141 -2.024 -5.092 1.00 0.00 H +HETATM12974 H1 HOH B1505 39.915 15.561 -28.881 1.00 0.00 H +HETATM12975 H2 HOH B1505 -20.780 -3.154 -4.314 1.00 0.00 H +HETATM12976 H2 HOH B1505 38.475 15.725 -28.441 1.00 0.00 H +HETATM12977 O HOH B1506 -13.101 9.238 -12.391 1.00 0.00 O +HETATM12978 O HOH B1506 49.996 18.409 -22.654 1.00 0.00 O +HETATM12979 H1 HOH B1506 -13.228 8.915 -13.283 1.00 0.00 H +HETATM12980 H1 HOH B1506 50.055 19.361 -22.577 1.00 0.00 H +HETATM12981 H2 HOH B1506 -13.646 10.024 -12.341 1.00 0.00 H +HETATM12982 H2 HOH B1506 50.026 18.242 -23.596 1.00 0.00 H +HETATM12983 O HOH B1507 -14.208 -5.850 4.788 1.00 0.00 O +HETATM12984 O HOH B1507 38.062 39.262 -21.823 1.00 0.00 O +HETATM12985 H1 HOH B1507 -14.666 -6.687 4.708 1.00 0.00 H +HETATM12986 H1 HOH B1507 37.395 38.577 -21.841 1.00 0.00 H +HETATM12987 H2 HOH B1507 -13.435 -5.945 4.232 1.00 0.00 H +HETATM12988 H2 HOH B1507 37.772 39.897 -22.478 1.00 0.00 H +HETATM12989 O HOH B1508 -17.667 4.681 -6.121 1.00 0.00 O +HETATM12990 O HOH B1508 37.338 14.373 -25.783 1.00 0.00 O +HETATM12991 H1 HOH B1508 -17.058 4.198 -6.679 1.00 0.00 H +HETATM12992 H1 HOH B1508 36.896 13.927 -26.506 1.00 0.00 H +HETATM12993 H2 HOH B1508 -18.320 5.033 -6.726 1.00 0.00 H +HETATM12994 H2 HOH B1508 36.709 15.031 -25.487 1.00 0.00 H +HETATM12995 O HOH B1509 -23.591 -2.408 -10.075 1.00 0.00 O +HETATM12996 O HOH B1509 39.414 12.953 -37.604 1.00 0.00 O +HETATM12997 H1 HOH B1509 -22.997 -2.353 -9.326 1.00 0.00 H +HETATM12998 H1 HOH B1509 40.368 13.030 -37.571 1.00 0.00 H +HETATM12999 H2 HOH B1509 -23.066 -2.117 -10.820 1.00 0.00 H +HETATM13000 H2 HOH B1509 39.131 13.698 -38.134 1.00 0.00 H +HETATM13001 O HOH B1510 -17.459 5.870 -0.128 1.00 0.00 O +HETATM13002 O HOH B1510 51.865 12.407 -36.109 1.00 0.00 O +HETATM13003 H1 HOH B1510 -17.611 6.806 -0.000 1.00 0.00 H +HETATM13004 H1 HOH B1510 52.126 11.531 -36.392 1.00 0.00 H +HETATM13005 H2 HOH B1510 -16.511 5.768 -0.044 1.00 0.00 H +HETATM13006 H2 HOH B1510 52.685 12.834 -35.863 1.00 0.00 H +HETATM13007 O HOH B1511 -11.516 -18.134 -3.537 1.00 0.00 O +HETATM13008 O HOH B1511 52.237 27.905 -29.790 1.00 0.00 O +HETATM13009 H1 HOH B1511 -10.738 -18.630 -3.281 1.00 0.00 H +HETATM13010 H1 HOH B1511 52.357 27.315 -30.534 1.00 0.00 H +HETATM13011 H2 HOH B1511 -11.733 -17.612 -2.765 1.00 0.00 H +HETATM13012 H2 HOH B1511 53.075 28.358 -29.706 1.00 0.00 H +HETATM13013 O HOH B1512 -13.466 2.086 -11.200 1.00 0.00 O +HETATM13014 O HOH B1512 36.661 35.418 -29.174 1.00 0.00 O +HETATM13015 H1 HOH B1512 -13.501 1.202 -11.566 1.00 0.00 H +HETATM13016 H1 HOH B1512 35.837 35.054 -28.852 1.00 0.00 H +HETATM13017 H2 HOH B1512 -13.938 2.627 -11.833 1.00 0.00 H +HETATM13018 H2 HOH B1512 36.859 34.906 -29.958 1.00 0.00 H +HETATM13019 O HOH B1513 -23.757 -5.443 -10.712 1.00 0.00 O +HETATM13020 O HOH B1513 37.562 39.502 -24.503 1.00 0.00 O +HETATM13021 H1 HOH B1513 -24.386 -4.732 -10.593 1.00 0.00 H +HETATM13022 H1 HOH B1513 37.875 38.598 -24.490 1.00 0.00 H +HETATM13023 H2 HOH B1513 -22.906 -5.043 -10.535 1.00 0.00 H +HETATM13024 H2 HOH B1513 37.139 39.597 -25.357 1.00 0.00 H +HETATM13025 O HOH B1514 -16.694 -4.549 5.082 1.00 0.00 O +HETATM13026 O HOH B1514 36.784 28.275 -23.105 1.00 0.00 O +HETATM13027 H1 HOH B1514 -16.991 -4.580 5.991 1.00 0.00 H +HETATM13028 H1 HOH B1514 35.899 28.595 -23.279 1.00 0.00 H +HETATM13029 H2 HOH B1514 -15.917 -5.108 5.063 1.00 0.00 H +HETATM13030 H2 HOH B1514 36.663 27.360 -22.850 1.00 0.00 H +HETATM13031 O HOH B1515 -20.007 2.376 -2.240 1.00 0.00 O +HETATM13032 O HOH B1515 37.708 38.148 -39.637 1.00 0.00 O +HETATM13033 H1 HOH B1515 -20.546 2.826 -1.589 1.00 0.00 H +HETATM13034 H1 HOH B1515 37.276 38.589 -40.368 1.00 0.00 H +HETATM13035 H2 HOH B1515 -19.316 3.003 -2.454 1.00 0.00 H +HETATM13036 H2 HOH B1515 38.095 38.858 -39.124 1.00 0.00 H +HETATM13037 O HOH B1516 -21.064 2.163 1.029 1.00 0.00 O +HETATM13038 O HOH B1516 38.364 33.056 -21.441 1.00 0.00 O +HETATM13039 H1 HOH B1516 -20.727 2.919 0.548 1.00 0.00 H +HETATM13040 H1 HOH B1516 38.517 33.425 -22.310 1.00 0.00 H +HETATM13041 H2 HOH B1516 -20.554 2.146 1.839 1.00 0.00 H +HETATM13042 H2 HOH B1516 38.175 33.814 -20.888 1.00 0.00 H +HETATM13043 O HOH B1517 -4.286 -17.154 -11.727 1.00 0.00 O +HETATM13044 O HOH B1517 38.681 36.582 -27.573 1.00 0.00 O +HETATM13045 H1 HOH B1517 -3.939 -17.838 -12.300 1.00 0.00 H +HETATM13046 H1 HOH B1517 38.040 36.108 -28.102 1.00 0.00 H +HETATM13047 H2 HOH B1517 -5.147 -17.478 -11.462 1.00 0.00 H +HETATM13048 H2 HOH B1517 38.744 37.443 -27.986 1.00 0.00 H +HETATM13049 O HOH B1518 3.805 -17.764 7.006 1.00 0.00 O +HETATM13050 O HOH B1518 36.836 34.193 -14.169 1.00 0.00 O +HETATM13051 H1 HOH B1518 3.003 -17.977 7.484 1.00 0.00 H +HETATM13052 H1 HOH B1518 36.380 33.403 -13.880 1.00 0.00 H +HETATM13053 H2 HOH B1518 4.057 -16.900 7.331 1.00 0.00 H +HETATM13054 H2 HOH B1518 37.747 33.919 -14.277 1.00 0.00 H +HETATM13055 O HOH B1519 -23.380 -20.191 12.592 1.00 0.00 O +HETATM13056 O HOH B1519 52.653 32.524 -25.476 1.00 0.00 O +HETATM13057 H1 HOH B1519 -22.595 -20.120 12.049 1.00 0.00 H +HETATM13058 H1 HOH B1519 52.509 31.829 -26.119 1.00 0.00 H +HETATM13059 H2 HOH B1519 -23.130 -19.797 13.428 1.00 0.00 H +HETATM13060 H2 HOH B1519 52.404 33.328 -25.931 1.00 0.00 H +HETATM13061 O HOH B1520 -23.590 -3.499 2.772 1.00 0.00 O +HETATM13062 O HOH B1520 47.423 13.995 -27.679 1.00 0.00 O +HETATM13063 H1 HOH B1520 -24.194 -3.933 3.375 1.00 0.00 H +HETATM13064 H1 HOH B1520 46.686 14.201 -27.103 1.00 0.00 H +HETATM13065 H2 HOH B1520 -24.065 -2.724 2.473 1.00 0.00 H +HETATM13066 H2 HOH B1520 48.125 14.576 -27.387 1.00 0.00 H +HETATM13067 O HOH B1521 -17.633 3.992 -3.160 1.00 0.00 O +HETATM13068 O HOH B1521 42.762 33.444 -25.628 1.00 0.00 O +HETATM13069 H1 HOH B1521 -17.533 4.900 -2.875 1.00 0.00 H +HETATM13070 H1 HOH B1521 42.588 34.256 -26.102 1.00 0.00 H +HETATM13071 H2 HOH B1521 -17.503 4.022 -4.108 1.00 0.00 H +HETATM13072 H2 HOH B1521 43.111 32.848 -26.291 1.00 0.00 H +HETATM13073 O HOH B1522 -13.939 -18.742 2.577 1.00 0.00 O +HETATM13074 O HOH B1522 40.441 30.419 -22.811 1.00 0.00 O +HETATM13075 H1 HOH B1522 -13.773 -18.714 3.520 1.00 0.00 H +HETATM13076 H1 HOH B1522 40.527 31.347 -22.593 1.00 0.00 H +HETATM13077 H2 HOH B1522 -13.664 -17.882 2.260 1.00 0.00 H +HETATM13078 H2 HOH B1522 40.515 29.967 -21.971 1.00 0.00 H +HETATM13079 O HOH B1523 -13.063 -0.966 12.195 1.00 0.00 O +HETATM13080 O HOH B1523 51.089 33.276 -40.109 1.00 0.00 O +HETATM13081 H1 HOH B1523 -12.332 -0.855 11.587 1.00 0.00 H +HETATM13082 H1 HOH B1523 51.572 33.094 -40.915 1.00 0.00 H +HETATM13083 H2 HOH B1523 -12.892 -0.334 12.893 1.00 0.00 H +HETATM13084 H2 HOH B1523 50.994 32.421 -39.689 1.00 0.00 H +HETATM13085 O HOH B1524 -21.041 -0.813 5.056 1.00 0.00 O +HETATM13086 O HOH B1524 49.139 37.733 -27.782 1.00 0.00 O +HETATM13087 H1 HOH B1524 -21.930 -0.620 5.355 1.00 0.00 H +HETATM13088 H1 HOH B1524 50.075 37.664 -27.595 1.00 0.00 H +HETATM13089 H2 HOH B1524 -20.477 -0.509 5.766 1.00 0.00 H +HETATM13090 H2 HOH B1524 48.892 36.864 -28.098 1.00 0.00 H +HETATM13091 O HOH B1525 1.966 -11.665 1.562 1.00 0.00 O +HETATM13092 O HOH B1525 52.682 36.675 -14.940 1.00 0.00 O +HETATM13093 H1 HOH B1525 1.560 -10.798 1.582 1.00 0.00 H +HETATM13094 H1 HOH B1525 52.021 36.923 -14.294 1.00 0.00 H +HETATM13095 H2 HOH B1525 1.228 -12.275 1.555 1.00 0.00 H +HETATM13096 H2 HOH B1525 52.180 36.308 -15.668 1.00 0.00 H +HETATM13097 O HOH B1526 -21.266 1.760 -4.965 1.00 0.00 O +HETATM13098 O HOH B1526 51.675 14.378 -27.374 1.00 0.00 O +HETATM13099 H1 HOH B1526 -20.953 2.517 -4.469 1.00 0.00 H +HETATM13100 H1 HOH B1526 51.709 14.324 -26.419 1.00 0.00 H +HETATM13101 H2 HOH B1526 -22.220 1.837 -4.944 1.00 0.00 H +HETATM13102 H2 HOH B1526 51.081 15.108 -27.551 1.00 0.00 H +HETATM13103 O HOH B1527 -8.935 3.068 6.864 1.00 0.00 O +HETATM13104 O HOH B1527 38.508 37.277 -30.878 1.00 0.00 O +HETATM13105 H1 HOH B1527 -8.366 2.926 6.108 1.00 0.00 H +HETATM13106 H1 HOH B1527 37.652 36.852 -30.930 1.00 0.00 H +HETATM13107 H2 HOH B1527 -9.371 2.227 6.998 1.00 0.00 H +HETATM13108 H2 HOH B1527 38.896 37.144 -31.742 1.00 0.00 H +HETATM13109 O HOH B1528 -17.310 1.264 -3.868 1.00 0.00 O +HETATM13110 O HOH B1528 35.799 35.686 -39.503 1.00 0.00 O +HETATM13111 H1 HOH B1528 -17.109 2.026 -3.324 1.00 0.00 H +HETATM13112 H1 HOH B1528 36.231 35.144 -40.164 1.00 0.00 H +HETATM13113 H2 HOH B1528 -17.823 0.691 -3.298 1.00 0.00 H +HETATM13114 H2 HOH B1528 36.472 36.307 -39.225 1.00 0.00 H +HETATM13115 O HOH B1529 -11.888 5.834 16.089 1.00 0.00 O +HETATM13116 O HOH B1529 45.526 38.138 -25.577 1.00 0.00 O +HETATM13117 H1 HOH B1529 -12.213 5.790 16.988 1.00 0.00 H +HETATM13118 H1 HOH B1529 46.176 37.437 -25.624 1.00 0.00 H +HETATM13119 H2 HOH B1529 -12.671 5.976 15.557 1.00 0.00 H +HETATM13120 H2 HOH B1529 44.689 37.701 -25.735 1.00 0.00 H +HETATM13121 O HOH B1530 -13.102 5.909 3.381 1.00 0.00 O +HETATM13122 O HOH B1530 36.251 34.899 -23.319 1.00 0.00 O +HETATM13123 H1 HOH B1530 -12.478 5.839 2.659 1.00 0.00 H +HETATM13124 H1 HOH B1530 37.179 34.682 -23.232 1.00 0.00 H +HETATM13125 H2 HOH B1530 -13.102 5.040 3.784 1.00 0.00 H +HETATM13126 H2 HOH B1530 36.219 35.530 -24.037 1.00 0.00 H +HETATM13127 O HOH B1531 -13.506 -1.714 -10.381 1.00 0.00 O +HETATM13128 O HOH B1531 47.898 26.239 -14.369 1.00 0.00 O +HETATM13129 H1 HOH B1531 -13.700 -0.782 -10.276 1.00 0.00 H +HETATM13130 H1 HOH B1531 48.579 26.911 -14.339 1.00 0.00 H +HETATM13131 H2 HOH B1531 -12.810 -1.887 -9.746 1.00 0.00 H +HETATM13132 H2 HOH B1531 48.082 25.746 -15.169 1.00 0.00 H +HETATM13133 O HOH B1532 -10.728 -19.743 -11.298 1.00 0.00 O +HETATM13134 O HOH B1532 36.549 39.773 -33.197 1.00 0.00 O +HETATM13135 H1 HOH B1532 -11.509 -19.966 -11.804 1.00 0.00 H +HETATM13136 H1 HOH B1532 37.047 39.212 -33.793 1.00 0.00 H +HETATM13137 H2 HOH B1532 -10.723 -18.786 -11.272 1.00 0.00 H +HETATM13138 H2 HOH B1532 35.706 39.897 -33.633 1.00 0.00 H +HETATM13139 O HOH B1533 -21.198 -19.603 -8.571 1.00 0.00 O +HETATM13140 O HOH B1533 35.757 10.093 -37.001 1.00 0.00 O +HETATM13141 H1 HOH B1533 -20.243 -19.536 -8.577 1.00 0.00 H +HETATM13142 H1 HOH B1533 35.762 10.021 -37.956 1.00 0.00 H +HETATM13143 H2 HOH B1533 -21.494 -18.778 -8.187 1.00 0.00 H +HETATM13144 H2 HOH B1533 36.302 9.365 -36.703 1.00 0.00 H +HETATM13145 O HOH B1534 -14.951 1.269 -5.171 1.00 0.00 O +HETATM13146 O HOH B1534 43.474 14.468 -14.314 1.00 0.00 O +HETATM13147 H1 HOH B1534 -15.555 1.296 -4.429 1.00 0.00 H +HETATM13148 H1 HOH B1534 43.849 14.553 -13.438 1.00 0.00 H +HETATM13149 H2 HOH B1534 -14.161 1.707 -4.853 1.00 0.00 H +HETATM13150 H2 HOH B1534 42.991 13.642 -14.290 1.00 0.00 H +HETATM13151 O HOH B1535 -14.566 -4.310 8.649 1.00 0.00 O +HETATM13152 O HOH B1535 36.179 32.847 -34.759 1.00 0.00 O +HETATM13153 H1 HOH B1535 -15.476 -4.035 8.757 1.00 0.00 H +HETATM13154 H1 HOH B1535 35.814 33.252 -35.545 1.00 0.00 H +HETATM13155 H2 HOH B1535 -14.623 -5.219 8.355 1.00 0.00 H +HETATM13156 H2 HOH B1535 35.485 32.925 -34.104 1.00 0.00 H +HETATM13157 O HOH B1536 -16.378 1.136 1.515 1.00 0.00 O +HETATM13158 O HOH B1536 50.242 34.124 -14.277 1.00 0.00 O +HETATM13159 H1 HOH B1536 -15.480 1.146 1.846 1.00 0.00 H +HETATM13160 H1 HOH B1536 49.384 34.547 -14.256 1.00 0.00 H +HETATM13161 H2 HOH B1536 -16.394 1.816 0.842 1.00 0.00 H +HETATM13162 H2 HOH B1536 50.717 34.578 -14.973 1.00 0.00 H +HETATM13163 O HOH B1537 -16.131 -0.461 12.118 1.00 0.00 O +HETATM13164 O HOH B1537 37.112 30.327 -17.024 1.00 0.00 O +HETATM13165 H1 HOH B1537 -16.324 -1.001 12.885 1.00 0.00 H +HETATM13166 H1 HOH B1537 37.619 29.698 -17.538 1.00 0.00 H +HETATM13167 H2 HOH B1537 -15.176 -0.462 12.058 1.00 0.00 H +HETATM13168 H2 HOH B1537 36.506 30.718 -17.654 1.00 0.00 H +HETATM13169 O HOH B1538 -11.421 -18.881 -0.610 1.00 0.00 O +HETATM13170 O HOH B1538 38.471 35.526 -19.996 1.00 0.00 O +HETATM13171 H1 HOH B1538 -10.798 -19.581 -0.413 1.00 0.00 H +HETATM13172 H1 HOH B1538 39.397 35.311 -20.111 1.00 0.00 H +HETATM13173 H2 HOH B1538 -12.265 -19.222 -0.315 1.00 0.00 H +HETATM13174 H2 HOH B1538 38.476 36.382 -19.567 1.00 0.00 H +HETATM13175 O HOH B1539 -11.098 5.835 -7.581 1.00 0.00 O +HETATM13176 O HOH B1539 39.424 12.454 -41.609 1.00 0.00 O +HETATM13177 H1 HOH B1539 -11.294 5.669 -6.659 1.00 0.00 H +HETATM13178 H1 HOH B1539 38.787 12.912 -42.158 1.00 0.00 H +HETATM13179 H2 HOH B1539 -11.859 5.498 -8.053 1.00 0.00 H +HETATM13180 H2 HOH B1539 38.897 11.868 -41.067 1.00 0.00 H +HETATM13181 O HOH B1540 -16.406 3.015 11.455 1.00 0.00 O +HETATM13182 O HOH B1540 52.464 11.024 -16.055 1.00 0.00 O +HETATM13183 H1 HOH B1540 -15.741 2.515 10.982 1.00 0.00 H +HETATM13184 H1 HOH B1540 53.104 10.409 -15.695 1.00 0.00 H +HETATM13185 H2 HOH B1540 -16.417 3.869 11.021 1.00 0.00 H +HETATM13186 H2 HOH B1540 52.751 11.881 -15.740 1.00 0.00 H +HETATM13187 O HOH B1541 -17.172 -18.001 6.652 1.00 0.00 O +HETATM13188 O HOH B1541 52.668 38.226 -18.327 1.00 0.00 O +HETATM13189 H1 HOH B1541 -16.620 -18.767 6.495 1.00 0.00 H +HETATM13190 H1 HOH B1541 53.209 38.320 -17.543 1.00 0.00 H +HETATM13191 H2 HOH B1541 -17.923 -18.342 7.139 1.00 0.00 H +HETATM13192 H2 HOH B1541 52.803 37.320 -18.604 1.00 0.00 H +HETATM13193 O HOH B1542 -7.706 -7.903 -11.948 1.00 0.00 O +HETATM13194 O HOH B1542 38.801 39.512 -19.280 1.00 0.00 O +HETATM13195 H1 HOH B1542 -8.228 -7.148 -12.221 1.00 0.00 H +HETATM13196 H1 HOH B1542 38.523 39.314 -20.174 1.00 0.00 H +HETATM13197 H2 HOH B1542 -8.140 -8.221 -11.156 1.00 0.00 H +HETATM13198 H2 HOH B1542 39.237 40.362 -19.346 1.00 0.00 H +HETATM13199 O HOH B1543 -12.928 -4.322 10.799 1.00 0.00 O +HETATM13200 O HOH B1543 38.332 30.975 -42.610 1.00 0.00 O +HETATM13201 H1 HOH B1543 -12.284 -3.797 10.323 1.00 0.00 H +HETATM13202 H1 HOH B1543 37.491 31.433 -42.601 1.00 0.00 H +HETATM13203 H2 HOH B1543 -13.586 -4.548 10.142 1.00 0.00 H +HETATM13204 H2 HOH B1543 38.518 30.835 -43.539 1.00 0.00 H +HETATM13205 O HOH B1544 -9.871 -7.334 -7.273 1.00 0.00 O +HETATM13206 O HOH B1544 40.667 30.074 -19.827 1.00 0.00 O +HETATM13207 H1 HOH B1544 -9.999 -7.512 -6.341 1.00 0.00 H +HETATM13208 H1 HOH B1544 41.061 30.620 -19.147 1.00 0.00 H +HETATM13209 H2 HOH B1544 -10.754 -7.345 -7.643 1.00 0.00 H +HETATM13210 H2 HOH B1544 39.861 29.742 -19.431 1.00 0.00 H +HETATM13211 O HOH B1545 -13.476 -0.436 -3.208 1.00 0.00 O +HETATM13212 O HOH B1545 37.692 12.256 -23.505 1.00 0.00 O +HETATM13213 H1 HOH B1545 -14.268 -0.379 -2.674 1.00 0.00 H +HETATM13214 H1 HOH B1545 37.664 12.915 -24.199 1.00 0.00 H +HETATM13215 H2 HOH B1545 -12.762 -0.253 -2.597 1.00 0.00 H +HETATM13216 H2 HOH B1545 37.020 11.620 -23.750 1.00 0.00 H +HETATM13217 O HOH B1546 -5.346 -5.488 -7.539 1.00 0.00 O +HETATM13218 O HOH B1546 51.656 39.074 -24.555 1.00 0.00 O +HETATM13219 H1 HOH B1546 -5.193 -4.645 -7.113 1.00 0.00 H +HETATM13220 H1 HOH B1546 50.719 38.987 -24.732 1.00 0.00 H +HETATM13221 H2 HOH B1546 -5.550 -6.086 -6.820 1.00 0.00 H +HETATM13222 H2 HOH B1546 51.764 38.739 -23.665 1.00 0.00 H +HETATM13223 O HOH B1547 -17.603 8.287 1.088 1.00 0.00 O +HETATM13224 O HOH B1547 36.497 16.031 -42.240 1.00 0.00 O +HETATM13225 H1 HOH B1547 -17.012 9.020 1.262 1.00 0.00 H +HETATM13226 H1 HOH B1547 36.826 16.485 -43.016 1.00 0.00 H +HETATM13227 H2 HOH B1547 -18.408 8.512 1.554 1.00 0.00 H +HETATM13228 H2 HOH B1547 37.241 16.012 -41.639 1.00 0.00 H +HETATM13229 O HOH B1548 -14.602 2.415 13.535 1.00 0.00 O +HETATM13230 O HOH B1548 40.191 35.676 -17.171 1.00 0.00 O +HETATM13231 H1 HOH B1548 -15.089 2.453 12.711 1.00 0.00 H +HETATM13232 H1 HOH B1548 39.256 35.842 -17.054 1.00 0.00 H +HETATM13233 H2 HOH B1548 -14.639 3.308 13.877 1.00 0.00 H +HETATM13234 H2 HOH B1548 40.329 34.805 -16.797 1.00 0.00 H +HETATM13235 O HOH B1549 2.981 -19.876 -0.312 1.00 0.00 O +HETATM13236 O HOH B1549 45.629 36.047 -21.176 1.00 0.00 O +HETATM13237 H1 HOH B1549 3.138 -20.513 0.385 1.00 0.00 H +HETATM13238 H1 HOH B1549 46.456 35.576 -21.071 1.00 0.00 H +HETATM13239 H2 HOH B1549 3.565 -19.146 -0.106 1.00 0.00 H +HETATM13240 H2 HOH B1549 45.889 36.959 -21.312 1.00 0.00 H +HETATM13241 O HOH B1550 -12.259 -1.837 -5.408 1.00 0.00 O +HETATM13242 O HOH B1550 48.742 39.061 -25.041 1.00 0.00 O +HETATM13243 H1 HOH B1550 -12.627 -1.609 -4.554 1.00 0.00 H +HETATM13244 H1 HOH B1550 49.049 38.472 -25.730 1.00 0.00 H +HETATM13245 H2 HOH B1550 -12.807 -1.368 -6.038 1.00 0.00 H +HETATM13246 H2 HOH B1550 47.973 39.489 -25.417 1.00 0.00 H +HETATM13247 O HOH B1551 -22.918 9.525 2.748 1.00 0.00 O +HETATM13248 O HOH B1551 42.592 37.088 -9.012 1.00 0.00 O +HETATM13249 H1 HOH B1551 -22.939 10.476 2.859 1.00 0.00 H +HETATM13250 H1 HOH B1551 41.887 36.531 -8.682 1.00 0.00 H +HETATM13251 H2 HOH B1551 -22.087 9.354 2.305 1.00 0.00 H +HETATM13252 H2 HOH B1551 42.617 37.827 -8.404 1.00 0.00 H +HETATM13253 O HOH B1552 -17.539 0.356 4.745 1.00 0.00 O +HETATM13254 O HOH B1552 47.513 21.782 -1.064 1.00 0.00 O +HETATM13255 H1 HOH B1552 -16.921 -0.341 4.526 1.00 0.00 H +HETATM13256 H1 HOH B1552 46.918 21.059 -0.865 1.00 0.00 H +HETATM13257 H2 HOH B1552 -18.097 -0.022 5.425 1.00 0.00 H +HETATM13258 H2 HOH B1552 48.385 21.390 -1.036 1.00 0.00 H +HETATM13259 O HOH B1553 0.848 -5.320 -11.792 1.00 0.00 O +HETATM13260 O HOH B1553 50.733 27.642 2.460 1.00 0.00 O +HETATM13261 H1 HOH B1553 0.946 -6.100 -12.339 1.00 0.00 H +HETATM13262 H1 HOH B1553 49.922 27.460 1.985 1.00 0.00 H +HETATM13263 H2 HOH B1553 0.065 -4.885 -12.133 1.00 0.00 H +HETATM13264 H2 HOH B1553 51.418 27.586 1.793 1.00 0.00 H +HETATM13265 O HOH B1554 -5.504 7.424 -9.796 1.00 0.00 O +HETATM13266 O HOH B1554 44.692 18.496 4.681 1.00 0.00 O +HETATM13267 H1 HOH B1554 -4.645 7.142 -9.483 1.00 0.00 H +HETATM13268 H1 HOH B1554 44.086 18.063 5.283 1.00 0.00 H +HETATM13269 H2 HOH B1554 -6.119 7.091 -9.143 1.00 0.00 H +HETATM13270 H2 HOH B1554 45.022 17.790 4.125 1.00 0.00 H +HETATM13271 O HOH B1555 -16.014 -16.008 -11.285 1.00 0.00 O +HETATM13272 O HOH B1555 46.854 21.162 -7.441 1.00 0.00 O +HETATM13273 H1 HOH B1555 -15.923 -15.365 -10.582 1.00 0.00 H +HETATM13274 H1 HOH B1555 46.270 21.612 -6.831 1.00 0.00 H +HETATM13275 H2 HOH B1555 -16.835 -16.462 -11.091 1.00 0.00 H +HETATM13276 H2 HOH B1555 47.307 20.511 -6.905 1.00 0.00 H +HETATM13277 O HOH B1556 -13.170 8.577 -9.676 1.00 0.00 O +HETATM13278 O HOH B1556 38.161 16.977 15.702 1.00 0.00 O +HETATM13279 H1 HOH B1556 -13.160 9.408 -9.200 1.00 0.00 H +HETATM13280 H1 HOH B1556 38.902 17.389 16.148 1.00 0.00 H +HETATM13281 H2 HOH B1556 -12.767 8.780 -10.521 1.00 0.00 H +HETATM13282 H2 HOH B1556 38.491 16.774 14.827 1.00 0.00 H +HETATM13283 O HOH B1557 -18.239 3.320 6.955 1.00 0.00 O +HETATM13284 O HOH B1557 48.559 35.366 1.053 1.00 0.00 O +HETATM13285 H1 HOH B1557 -18.045 3.103 6.043 1.00 0.00 H +HETATM13286 H1 HOH B1557 49.492 35.174 0.964 1.00 0.00 H +HETATM13287 H2 HOH B1557 -17.412 3.656 7.303 1.00 0.00 H +HETATM13288 H2 HOH B1557 48.152 34.935 0.302 1.00 0.00 H +HETATM13289 O HOH B1558 -22.691 8.264 -5.563 1.00 0.00 O +HETATM13290 O HOH B1558 46.313 25.798 -6.480 1.00 0.00 O +HETATM13291 H1 HOH B1558 -22.022 7.755 -6.019 1.00 0.00 H +HETATM13292 H1 HOH B1558 46.762 26.639 -6.396 1.00 0.00 H +HETATM13293 H2 HOH B1558 -23.476 7.718 -5.601 1.00 0.00 H +HETATM13294 H2 HOH B1558 45.505 25.907 -5.978 1.00 0.00 H +HETATM13295 O HOH B1559 -21.018 4.523 -4.079 1.00 0.00 O +HETATM13296 O HOH B1559 45.283 33.817 17.041 1.00 0.00 O +HETATM13297 H1 HOH B1559 -20.616 5.359 -3.844 1.00 0.00 H +HETATM13298 H1 HOH B1559 44.676 34.408 16.596 1.00 0.00 H +HETATM13299 H2 HOH B1559 -21.854 4.763 -4.480 1.00 0.00 H +HETATM13300 H2 HOH B1559 46.151 34.161 16.830 1.00 0.00 H +HETATM13301 O HOH B1560 -22.959 6.569 -12.749 1.00 0.00 O +HETATM13302 O HOH B1560 49.158 24.492 -12.610 1.00 0.00 O +HETATM13303 H1 HOH B1560 -22.183 6.882 -13.214 1.00 0.00 H +HETATM13304 H1 HOH B1560 48.529 23.791 -12.439 1.00 0.00 H +HETATM13305 H2 HOH B1560 -23.137 5.710 -13.131 1.00 0.00 H +HETATM13306 H2 HOH B1560 48.706 25.077 -13.218 1.00 0.00 H +HETATM13307 O HOH B1561 -2.006 -5.556 -4.457 1.00 0.00 O +HETATM13308 O HOH B1561 47.388 32.932 -4.602 1.00 0.00 O +HETATM13309 H1 HOH B1561 -2.632 -5.520 -3.734 1.00 0.00 H +HETATM13310 H1 HOH B1561 47.318 33.696 -5.173 1.00 0.00 H +HETATM13311 H2 HOH B1561 -1.234 -5.094 -4.129 1.00 0.00 H +HETATM13312 H2 HOH B1561 47.704 32.232 -5.174 1.00 0.00 H +HETATM13313 O HOH B1562 -22.860 -1.126 0.461 1.00 0.00 O +HETATM13314 O HOH B1562 50.159 35.863 -11.254 1.00 0.00 O +HETATM13315 H1 HOH B1562 -23.550 -0.741 -0.079 1.00 0.00 H +HETATM13316 H1 HOH B1562 50.783 35.857 -11.980 1.00 0.00 H +HETATM13317 H2 HOH B1562 -22.367 -1.683 -0.142 1.00 0.00 H +HETATM13318 H2 HOH B1562 50.600 35.378 -10.556 1.00 0.00 H +HETATM13319 O HOH B1563 -20.427 6.681 5.001 1.00 0.00 O +HETATM13320 O HOH B1563 40.006 11.509 3.493 1.00 0.00 O +HETATM13321 H1 HOH B1563 -20.609 6.634 4.063 1.00 0.00 H +HETATM13322 H1 HOH B1563 39.075 11.646 3.319 1.00 0.00 H +HETATM13323 H2 HOH B1563 -19.919 7.486 5.106 1.00 0.00 H +HETATM13324 H2 HOH B1563 40.396 11.385 2.628 1.00 0.00 H +HETATM13325 O HOH B1564 -11.416 1.180 -6.781 1.00 0.00 O +HETATM13326 O HOH B1564 52.606 24.195 15.240 1.00 0.00 O +HETATM13327 H1 HOH B1564 -10.886 1.620 -7.446 1.00 0.00 H +HETATM13328 H1 HOH B1564 53.448 23.797 15.461 1.00 0.00 H +HETATM13329 H2 HOH B1564 -11.969 0.575 -7.276 1.00 0.00 H +HETATM13330 H2 HOH B1564 52.769 24.660 14.419 1.00 0.00 H +HETATM13331 O HOH B1565 -20.931 -14.005 -11.240 1.00 0.00 O +HETATM13332 O HOH B1565 46.647 11.995 5.001 1.00 0.00 O +HETATM13333 H1 HOH B1565 -20.369 -13.338 -11.635 1.00 0.00 H +HETATM13334 H1 HOH B1565 46.385 12.916 4.994 1.00 0.00 H +HETATM13335 H2 HOH B1565 -20.396 -14.387 -10.544 1.00 0.00 H +HETATM13336 H2 HOH B1565 47.320 11.942 5.679 1.00 0.00 H +HETATM13337 O HOH B1566 -7.360 3.412 -13.046 1.00 0.00 O +HETATM13338 O HOH B1566 50.783 10.494 -4.273 1.00 0.00 O +HETATM13339 H1 HOH B1566 -6.905 4.182 -12.705 1.00 0.00 H +HETATM13340 H1 HOH B1566 50.393 11.242 -4.725 1.00 0.00 H +HETATM13341 H2 HOH B1566 -8.231 3.732 -13.282 1.00 0.00 H +HETATM13342 H2 HOH B1566 50.718 9.774 -4.900 1.00 0.00 H +HETATM13343 O HOH B1567 -17.177 2.289 14.968 1.00 0.00 O +HETATM13344 O HOH B1567 51.047 23.849 -0.050 1.00 0.00 O +HETATM13345 H1 HOH B1567 -17.764 2.179 14.220 1.00 0.00 H +HETATM13346 H1 HOH B1567 50.438 23.795 0.687 1.00 0.00 H +HETATM13347 H2 HOH B1567 -16.298 2.214 14.595 1.00 0.00 H +HETATM13348 H2 HOH B1567 50.496 24.070 -0.801 1.00 0.00 H +HETATM13349 O HOH B1568 -6.113 -7.588 -5.709 1.00 0.00 O +HETATM13350 O HOH B1568 42.503 36.740 -3.387 1.00 0.00 O +HETATM13351 H1 HOH B1568 -6.665 -8.216 -6.175 1.00 0.00 H +HETATM13352 H1 HOH B1568 42.720 37.623 -3.089 1.00 0.00 H +HETATM13353 H2 HOH B1568 -6.713 -7.136 -5.116 1.00 0.00 H +HETATM13354 H2 HOH B1568 42.645 36.764 -4.333 1.00 0.00 H +HETATM13355 O HOH B1569 -24.235 -16.627 -7.308 1.00 0.00 O +HETATM13356 O HOH B1569 47.905 18.890 13.815 1.00 0.00 O +HETATM13357 H1 HOH B1569 -24.380 -17.541 -7.550 1.00 0.00 H +HETATM13358 H1 HOH B1569 47.504 19.641 13.379 1.00 0.00 H +HETATM13359 H2 HOH B1569 -24.299 -16.619 -6.353 1.00 0.00 H +HETATM13360 H2 HOH B1569 48.614 19.266 14.337 1.00 0.00 H +HETATM13361 O HOH B1570 -4.468 -19.895 13.170 1.00 0.00 O +HETATM13362 O HOH B1570 44.714 12.621 -0.844 1.00 0.00 O +HETATM13363 H1 HOH B1570 -5.065 -20.133 13.879 1.00 0.00 H +HETATM13364 H1 HOH B1570 44.894 13.077 -1.666 1.00 0.00 H +HETATM13365 H2 HOH B1570 -4.076 -19.069 13.453 1.00 0.00 H +HETATM13366 H2 HOH B1570 45.401 12.920 -0.247 1.00 0.00 H +HETATM13367 O HOH B1571 -15.676 -15.250 13.074 1.00 0.00 O +HETATM13368 O HOH B1571 51.479 23.807 -4.134 1.00 0.00 O +HETATM13369 H1 HOH B1571 -15.806 -15.351 14.017 1.00 0.00 H +HETATM13370 H1 HOH B1571 50.793 24.380 -4.476 1.00 0.00 H +HETATM13371 H2 HOH B1571 -16.405 -14.699 12.788 1.00 0.00 H +HETATM13372 H2 HOH B1571 51.030 22.985 -3.937 1.00 0.00 H +HETATM13373 O HOH B1572 -19.317 -19.186 14.472 1.00 0.00 O +HETATM13374 O HOH B1572 42.836 18.017 16.707 1.00 0.00 O +HETATM13375 H1 HOH B1572 -19.135 -18.377 13.995 1.00 0.00 H +HETATM13376 H1 HOH B1572 42.988 18.556 17.483 1.00 0.00 H +HETATM13377 H2 HOH B1572 -19.448 -19.843 13.788 1.00 0.00 H +HETATM13378 H2 HOH B1572 43.693 17.955 16.286 1.00 0.00 H +HETATM13379 O HOH B1573 -19.624 6.244 -11.064 1.00 0.00 O +HETATM13380 O HOH B1573 46.038 35.698 13.650 1.00 0.00 O +HETATM13381 H1 HOH B1573 -19.541 5.523 -10.440 1.00 0.00 H +HETATM13382 H1 HOH B1573 46.030 36.097 12.780 1.00 0.00 H +HETATM13383 H2 HOH B1573 -20.444 6.675 -10.826 1.00 0.00 H +HETATM13384 H2 HOH B1573 45.244 36.027 14.072 1.00 0.00 H +HETATM13385 O HOH B1574 -17.377 -4.191 7.589 1.00 0.00 O +HETATM13386 O HOH B1574 46.820 36.111 -11.587 1.00 0.00 O +HETATM13387 H1 HOH B1574 -17.951 -4.449 8.311 1.00 0.00 H +HETATM13388 H1 HOH B1574 46.879 37.061 -11.485 1.00 0.00 H +HETATM13389 H2 HOH B1574 -17.378 -3.234 7.613 1.00 0.00 H +HETATM13390 H2 HOH B1574 47.267 35.759 -10.818 1.00 0.00 H +HETATM13391 O HOH B1575 -10.834 -3.189 9.201 1.00 0.00 O +HETATM13392 O HOH B1575 48.775 22.133 13.913 1.00 0.00 O +HETATM13393 H1 HOH B1575 -10.271 -3.799 9.678 1.00 0.00 H +HETATM13394 H1 HOH B1575 49.202 21.861 13.100 1.00 0.00 H +HETATM13395 H2 HOH B1575 -10.943 -3.588 8.338 1.00 0.00 H +HETATM13396 H2 HOH B1575 49.490 22.218 14.543 1.00 0.00 H +HETATM13397 O HOH B1576 -10.889 -0.706 10.379 1.00 0.00 O +HETATM13398 O HOH B1576 46.994 30.631 -0.165 1.00 0.00 O +HETATM13399 H1 HOH B1576 -10.770 -1.515 9.881 1.00 0.00 H +HETATM13400 H1 HOH B1576 46.973 31.400 -0.736 1.00 0.00 H +HETATM13401 H2 HOH B1576 -10.176 -0.709 11.017 1.00 0.00 H +HETATM13402 H2 HOH B1576 47.915 30.372 -0.146 1.00 0.00 H +HETATM13403 O HOH B1577 -18.854 0.678 -12.511 1.00 0.00 O +HETATM13404 O HOH B1577 51.199 14.316 10.063 1.00 0.00 O +HETATM13405 H1 HOH B1577 -19.759 0.717 -12.821 1.00 0.00 H +HETATM13406 H1 HOH B1577 51.751 14.957 9.615 1.00 0.00 H +HETATM13407 H2 HOH B1577 -18.503 1.551 -12.685 1.00 0.00 H +HETATM13408 H2 HOH B1577 50.895 13.733 9.368 1.00 0.00 H +HETATM13409 O HOH B1578 -20.452 3.547 14.759 1.00 0.00 O +HETATM13410 O HOH B1578 50.161 29.340 -5.338 1.00 0.00 O +HETATM13411 H1 HOH B1578 -20.597 2.611 14.619 1.00 0.00 H +HETATM13412 H1 HOH B1578 49.649 28.775 -4.760 1.00 0.00 H +HETATM13413 H2 HOH B1578 -19.765 3.587 15.424 1.00 0.00 H +HETATM13414 H2 HOH B1578 49.535 29.994 -5.650 1.00 0.00 H +HETATM13415 O HOH B1579 -9.674 5.598 6.498 1.00 0.00 O +HETATM13416 O HOH B1579 47.570 14.745 5.286 1.00 0.00 O +HETATM13417 H1 HOH B1579 -9.544 5.608 5.549 1.00 0.00 H +HETATM13418 H1 HOH B1579 48.439 15.131 5.179 1.00 0.00 H +HETATM13419 H2 HOH B1579 -9.735 4.670 6.722 1.00 0.00 H +HETATM13420 H2 HOH B1579 47.394 14.806 6.225 1.00 0.00 H +HETATM13421 O HOH B1580 -12.714 9.302 11.978 1.00 0.00 O +HETATM13422 O HOH B1580 45.019 15.812 0.415 1.00 0.00 O +HETATM13423 H1 HOH B1580 -12.852 10.090 12.504 1.00 0.00 H +HETATM13424 H1 HOH B1580 44.096 15.635 0.596 1.00 0.00 H +HETATM13425 H2 HOH B1580 -11.778 9.119 12.061 1.00 0.00 H +HETATM13426 H2 HOH B1580 45.173 15.424 -0.446 1.00 0.00 H +HETATM13427 O HOH B1581 -18.745 5.346 8.922 1.00 0.00 O +HETATM13428 O HOH B1581 48.355 14.556 -0.110 1.00 0.00 O +HETATM13429 H1 HOH B1581 -18.237 5.741 8.213 1.00 0.00 H +HETATM13430 H1 HOH B1581 49.184 14.090 -0.222 1.00 0.00 H +HETATM13431 H2 HOH B1581 -19.105 4.545 8.542 1.00 0.00 H +HETATM13432 H2 HOH B1581 47.998 14.215 0.711 1.00 0.00 H +HETATM13433 O HOH B1582 -15.912 -17.632 11.784 1.00 0.00 O +HETATM13434 O HOH B1582 46.547 25.329 -1.244 1.00 0.00 O +HETATM13435 H1 HOH B1582 -16.280 -18.374 12.263 1.00 0.00 H +HETATM13436 H1 HOH B1582 45.699 24.922 -1.420 1.00 0.00 H +HETATM13437 H2 HOH B1582 -15.903 -16.917 12.420 1.00 0.00 H +HETATM13438 H2 HOH B1582 46.357 26.266 -1.189 1.00 0.00 H +HETATM13439 O HOH B1583 -20.802 0.787 14.786 1.00 0.00 O +HETATM13440 O HOH B1583 46.906 18.466 -3.795 1.00 0.00 O +HETATM13441 H1 HOH B1583 -21.676 0.674 14.413 1.00 0.00 H +HETATM13442 H1 HOH B1583 46.969 17.757 -3.154 1.00 0.00 H +HETATM13443 H2 HOH B1583 -20.208 0.475 14.105 1.00 0.00 H +HETATM13444 H2 HOH B1583 46.301 19.093 -3.401 1.00 0.00 H +HETATM13445 O HOH B1584 -12.674 -0.107 16.628 1.00 0.00 O +HETATM13446 O HOH B1584 43.005 38.626 -11.465 1.00 0.00 O +HETATM13447 H1 HOH B1584 -13.562 -0.287 16.319 1.00 0.00 H +HETATM13448 H1 HOH B1584 42.309 38.101 -11.860 1.00 0.00 H +HETATM13449 H2 HOH B1584 -12.363 -0.945 16.968 1.00 0.00 H +HETATM13450 H2 HOH B1584 42.915 38.474 -10.524 1.00 0.00 H +HETATM13451 O HOH B1585 -13.735 0.889 2.603 1.00 0.00 O +HETATM13452 O HOH B1585 51.318 28.421 -8.596 1.00 0.00 O +HETATM13453 H1 HOH B1585 -13.321 0.140 3.031 1.00 0.00 H +HETATM13454 H1 HOH B1585 51.495 28.417 -9.536 1.00 0.00 H +HETATM13455 H2 HOH B1585 -13.483 0.810 1.683 1.00 0.00 H +HETATM13456 H2 HOH B1585 51.876 27.727 -8.244 1.00 0.00 H +HETATM13457 O HOH B1586 -16.571 -2.579 13.821 1.00 0.00 O +HETATM13458 O HOH B1586 46.596 28.210 2.821 1.00 0.00 O +HETATM13459 H1 HOH B1586 -16.421 -2.093 14.632 1.00 0.00 H +HETATM13460 H1 HOH B1586 47.231 27.697 2.321 1.00 0.00 H +HETATM13461 H2 HOH B1586 -15.701 -2.873 13.552 1.00 0.00 H +HETATM13462 H2 HOH B1586 45.767 27.747 2.704 1.00 0.00 H +HETATM13463 O HOH B1587 -16.360 5.427 15.964 1.00 0.00 O +HETATM13464 O HOH B1587 44.291 32.899 -7.418 1.00 0.00 O +HETATM13465 H1 HOH B1587 -17.025 5.812 16.535 1.00 0.00 H +HETATM13466 H1 HOH B1587 44.792 32.517 -6.697 1.00 0.00 H +HETATM13467 H2 HOH B1587 -16.803 5.310 15.124 1.00 0.00 H +HETATM13468 H2 HOH B1587 44.933 33.024 -8.117 1.00 0.00 H +HETATM13469 O HOH B1588 -7.989 4.842 3.378 1.00 0.00 O +HETATM13470 O HOH B1588 47.819 12.841 -6.496 1.00 0.00 O +HETATM13471 H1 HOH B1588 -8.391 4.793 2.511 1.00 0.00 H +HETATM13472 H1 HOH B1588 48.211 13.321 -5.766 1.00 0.00 H +HETATM13473 H2 HOH B1588 -7.678 5.744 3.448 1.00 0.00 H +HETATM13474 H2 HOH B1588 48.454 12.154 -6.701 1.00 0.00 H +HETATM13475 O HOH B1589 -24.474 5.506 9.810 1.00 0.00 O +HETATM13476 O HOH B1589 48.244 12.556 -10.499 1.00 0.00 O +HETATM13477 H1 HOH B1589 -24.587 4.710 10.329 1.00 0.00 H +HETATM13478 H1 HOH B1589 47.876 12.926 -11.301 1.00 0.00 H +HETATM13479 H2 HOH B1589 -23.534 5.546 9.633 1.00 0.00 H +HETATM13480 H2 HOH B1589 48.903 13.193 -10.221 1.00 0.00 H +HETATM13481 O HOH B1590 -15.639 5.100 -10.361 1.00 0.00 O +HETATM13482 O HOH B1590 49.233 19.507 -9.977 1.00 0.00 O +HETATM13483 H1 HOH B1590 -14.919 5.170 -10.987 1.00 0.00 H +HETATM13484 H1 HOH B1590 49.710 18.760 -9.617 1.00 0.00 H +HETATM13485 H2 HOH B1590 -16.079 5.949 -10.406 1.00 0.00 H +HETATM13486 H2 HOH B1590 49.849 20.238 -9.914 1.00 0.00 H +HETATM13487 O HOH B1591 2.399 -16.521 9.582 1.00 0.00 O +HETATM13488 O HOH B1591 46.309 21.099 -12.670 1.00 0.00 O +HETATM13489 H1 HOH B1591 2.401 -17.349 10.062 1.00 0.00 H +HETATM13490 H1 HOH B1591 46.591 21.779 -13.282 1.00 0.00 H +HETATM13491 H2 HOH B1591 2.983 -15.952 10.082 1.00 0.00 H +HETATM13492 H2 HOH B1591 46.222 21.553 -11.831 1.00 0.00 H +HETATM13493 O HOH B1592 -18.886 -3.158 12.314 1.00 0.00 O +HETATM13494 O HOH B1592 41.826 38.600 -5.753 1.00 0.00 O +HETATM13495 H1 HOH B1592 -18.995 -4.065 12.602 1.00 0.00 H +HETATM13496 H1 HOH B1592 41.251 39.136 -5.208 1.00 0.00 H +HETATM13497 H2 HOH B1592 -18.028 -2.901 12.652 1.00 0.00 H +HETATM13498 H2 HOH B1592 42.567 39.171 -5.956 1.00 0.00 H +HETATM13499 O HOH B1593 -14.453 -16.632 8.679 1.00 0.00 O +HETATM13500 O HOH B1593 51.267 16.426 -4.158 1.00 0.00 O +HETATM13501 H1 HOH B1593 -15.257 -16.725 9.190 1.00 0.00 H +HETATM13502 H1 HOH B1593 51.248 16.426 -3.201 1.00 0.00 H +HETATM13503 H2 HOH B1593 -13.863 -17.296 9.035 1.00 0.00 H +HETATM13504 H2 HOH B1593 52.169 16.660 -4.379 1.00 0.00 H +HETATM13505 O HOH B1594 -13.034 8.766 14.753 1.00 0.00 O +HETATM13506 O HOH B1594 51.791 30.142 -3.304 1.00 0.00 O +HETATM13507 H1 HOH B1594 -13.984 8.760 14.635 1.00 0.00 H +HETATM13508 H1 HOH B1594 51.525 29.918 -4.195 1.00 0.00 H +HETATM13509 H2 HOH B1594 -12.681 8.611 13.877 1.00 0.00 H +HETATM13510 H2 HOH B1594 51.423 29.445 -2.761 1.00 0.00 H +HETATM13511 O HOH B1595 -15.888 -7.529 -0.370 1.00 0.00 O +HETATM13512 O HOH B1595 45.426 23.377 7.557 1.00 0.00 O +HETATM13513 H1 HOH B1595 -15.614 -6.975 -1.100 1.00 0.00 H +HETATM13514 H1 HOH B1595 45.540 22.427 7.545 1.00 0.00 H +HETATM13515 H2 HOH B1595 -15.123 -8.073 -0.181 1.00 0.00 H +HETATM13516 H2 HOH B1595 45.853 23.680 6.755 1.00 0.00 H +HETATM13517 O HOH B1596 -19.503 1.820 -8.652 1.00 0.00 O +HETATM13518 O HOH B1596 41.506 20.948 15.208 1.00 0.00 O +HETATM13519 H1 HOH B1596 -18.888 2.151 -9.307 1.00 0.00 H +HETATM13520 H1 HOH B1596 42.313 21.023 15.716 1.00 0.00 H +HETATM13521 H2 HOH B1596 -18.984 1.749 -7.850 1.00 0.00 H +HETATM13522 H2 HOH B1596 40.824 20.790 15.861 1.00 0.00 H +HETATM13523 O HOH B1597 -23.188 3.682 -10.863 1.00 0.00 O +HETATM13524 O HOH B1597 48.259 22.960 1.189 1.00 0.00 O +HETATM13525 H1 HOH B1597 -22.668 3.186 -11.495 1.00 0.00 H +HETATM13526 H1 HOH B1597 47.891 23.152 0.326 1.00 0.00 H +HETATM13527 H2 HOH B1597 -22.750 3.536 -10.025 1.00 0.00 H +HETATM13528 H2 HOH B1597 48.610 22.073 1.108 1.00 0.00 H +HETATM13529 O HOH B1598 -23.096 0.735 9.181 1.00 0.00 O +HETATM13530 O HOH B1598 45.771 18.358 -10.199 1.00 0.00 O +HETATM13531 H1 HOH B1598 -22.846 0.067 8.543 1.00 0.00 H +HETATM13532 H1 HOH B1598 46.428 18.419 -10.892 1.00 0.00 H +HETATM13533 H2 HOH B1598 -22.410 1.399 9.115 1.00 0.00 H +HETATM13534 H2 HOH B1598 46.222 18.667 -9.413 1.00 0.00 H +HETATM13535 O HOH B1599 -16.959 6.016 6.912 1.00 0.00 O +HETATM13536 O HOH B1599 40.335 25.234 9.983 1.00 0.00 O +HETATM13537 H1 HOH B1599 -16.947 6.463 6.066 1.00 0.00 H +HETATM13538 H1 HOH B1599 40.192 25.714 9.167 1.00 0.00 H +HETATM13539 H2 HOH B1599 -16.130 6.261 7.324 1.00 0.00 H +HETATM13540 H2 HOH B1599 40.599 25.905 10.612 1.00 0.00 H +HETATM13541 O HOH B1600 -13.527 -17.995 14.984 1.00 0.00 O +HETATM13542 O HOH B1600 45.601 11.435 -3.979 1.00 0.00 O +HETATM13543 H1 HOH B1600 -14.407 -18.194 14.664 1.00 0.00 H +HETATM13544 H1 HOH B1600 46.514 11.598 -4.216 1.00 0.00 H +HETATM13545 H2 HOH B1600 -13.651 -17.776 15.907 1.00 0.00 H +HETATM13546 H2 HOH B1600 45.644 11.069 -3.096 1.00 0.00 H +HETATM13547 O HOH B1601 -22.462 5.857 13.293 1.00 0.00 O +HETATM13548 O HOH B1601 48.144 19.206 -6.101 1.00 0.00 O +HETATM13549 H1 HOH B1601 -23.342 6.195 13.131 1.00 0.00 H +HETATM13550 H1 HOH B1601 48.552 18.770 -6.850 1.00 0.00 H +HETATM13551 H2 HOH B1601 -22.562 5.281 14.051 1.00 0.00 H +HETATM13552 H2 HOH B1601 48.246 18.587 -5.378 1.00 0.00 H +HETATM13553 O HOH B1602 2.129 3.224 -9.255 1.00 0.00 O +HETATM13554 O HOH B1602 52.962 11.129 4.227 1.00 0.00 O +HETATM13555 H1 HOH B1602 2.896 3.110 -9.816 1.00 0.00 H +HETATM13556 H1 HOH B1602 52.774 11.979 4.625 1.00 0.00 H +HETATM13557 H2 HOH B1602 1.781 4.082 -9.496 1.00 0.00 H +HETATM13558 H2 HOH B1602 52.220 10.578 4.475 1.00 0.00 H +HETATM13559 O HOH B1603 -12.265 8.151 9.007 1.00 0.00 O +HETATM13560 O HOH B1603 49.069 25.987 -4.641 1.00 0.00 O +HETATM13561 H1 HOH B1603 -11.509 8.162 9.594 1.00 0.00 H +HETATM13562 H1 HOH B1603 49.007 25.755 -5.567 1.00 0.00 H +HETATM13563 H2 HOH B1603 -12.458 9.075 8.847 1.00 0.00 H +HETATM13564 H2 HOH B1603 48.408 26.668 -4.519 1.00 0.00 H +HETATM13565 O HOH B1604 -17.467 9.473 11.257 1.00 0.00 O +HETATM13566 O HOH B1604 44.850 39.772 6.409 1.00 0.00 O +HETATM13567 H1 HOH B1604 -16.967 8.939 11.874 1.00 0.00 H +HETATM13568 H1 HOH B1604 44.749 39.133 5.704 1.00 0.00 H +HETATM13569 H2 HOH B1604 -16.835 9.714 10.580 1.00 0.00 H +HETATM13570 H2 HOH B1604 45.401 40.459 6.033 1.00 0.00 H +HETATM13571 O HOH B1605 -8.493 -18.082 8.554 1.00 0.00 O +HETATM13572 O HOH B1605 39.175 39.009 1.243 1.00 0.00 O +HETATM13573 H1 HOH B1605 -8.857 -18.230 9.427 1.00 0.00 H +HETATM13574 H1 HOH B1605 39.081 38.545 0.411 1.00 0.00 H +HETATM13575 H2 HOH B1605 -7.589 -18.390 8.616 1.00 0.00 H +HETATM13576 H2 HOH B1605 39.706 39.777 1.031 1.00 0.00 H +HETATM13577 O HOH B1606 -15.477 1.485 6.712 1.00 0.00 O +HETATM13578 O HOH B1606 43.274 25.403 -12.584 1.00 0.00 O +HETATM13579 H1 HOH B1606 -16.141 1.405 6.027 1.00 0.00 H +HETATM13580 H1 HOH B1606 43.766 24.720 -12.129 1.00 0.00 H +HETATM13581 H2 HOH B1606 -15.386 0.599 7.063 1.00 0.00 H +HETATM13582 H2 HOH B1606 43.778 26.203 -12.434 1.00 0.00 H +HETATM13583 O HOH B1607 -9.837 -16.829 15.592 1.00 0.00 O +HETATM13584 O HOH B1607 45.400 12.698 -7.504 1.00 0.00 O +HETATM13585 H1 HOH B1607 -10.200 -17.698 15.416 1.00 0.00 H +HETATM13586 H1 HOH B1607 46.249 12.549 -7.086 1.00 0.00 H +HETATM13587 H2 HOH B1607 -9.318 -16.625 14.814 1.00 0.00 H +HETATM13588 H2 HOH B1607 45.428 12.169 -8.301 1.00 0.00 H +HETATM13589 O HOH B1608 -11.307 -18.632 6.855 1.00 0.00 O +HETATM13590 O HOH B1608 48.620 15.893 7.760 1.00 0.00 O +HETATM13591 H1 HOH B1608 -10.407 -18.582 7.178 1.00 0.00 H +HETATM13592 H1 HOH B1608 48.895 16.807 7.689 1.00 0.00 H +HETATM13593 H2 HOH B1608 -11.432 -19.555 6.635 1.00 0.00 H +HETATM13594 H2 HOH B1608 49.083 15.563 8.530 1.00 0.00 H +HETATM13595 O HOH B1609 -16.119 -18.919 14.998 1.00 0.00 O +HETATM13596 O HOH B1609 49.620 19.833 15.951 1.00 0.00 O +HETATM13597 H1 HOH B1609 -16.776 -18.778 15.680 1.00 0.00 H +HETATM13598 H1 HOH B1609 50.347 19.273 16.223 1.00 0.00 H +HETATM13599 H2 HOH B1609 -16.183 -19.853 14.794 1.00 0.00 H +HETATM13600 H2 HOH B1609 49.982 20.368 15.244 1.00 0.00 H +HETATM13601 O HOH B1610 -14.236 1.828 10.021 1.00 0.00 O +HETATM13602 O HOH B1610 50.635 16.931 14.903 1.00 0.00 O +HETATM13603 H1 HOH B1610 -14.076 2.313 9.211 1.00 0.00 H +HETATM13604 H1 HOH B1610 50.860 16.856 15.830 1.00 0.00 H +HETATM13605 H2 HOH B1610 -13.376 1.763 10.436 1.00 0.00 H +HETATM13606 H2 HOH B1610 49.778 16.511 14.829 1.00 0.00 H +HETATM13607 O HOH B1611 -5.885 -12.158 -11.538 1.00 0.00 O +HETATM13608 O HOH B1611 50.975 17.676 0.425 1.00 0.00 O +HETATM13609 H1 HOH B1611 -5.172 -11.804 -11.007 1.00 0.00 H +HETATM13610 H1 HOH B1611 51.134 16.956 -0.185 1.00 0.00 H +HETATM13611 H2 HOH B1611 -6.321 -11.386 -11.900 1.00 0.00 H +HETATM13612 H2 HOH B1611 51.848 17.942 0.714 1.00 0.00 H +HETATM13613 O HOH B1612 -9.240 -2.925 13.251 1.00 0.00 O +HETATM13614 O HOH B1612 49.570 37.561 -1.940 1.00 0.00 O +HETATM13615 H1 HOH B1612 -9.131 -2.494 14.099 1.00 0.00 H +HETATM13616 H1 HOH B1612 49.240 37.451 -1.048 1.00 0.00 H +HETATM13617 H2 HOH B1612 -9.827 -3.659 13.429 1.00 0.00 H +HETATM13618 H2 HOH B1612 48.841 37.957 -2.418 1.00 0.00 H +HETATM13619 O HOH B1613 -17.093 6.225 13.150 1.00 0.00 O +HETATM13620 O HOH B1613 36.828 27.626 16.304 1.00 0.00 O +HETATM13621 H1 HOH B1613 -18.018 6.099 12.937 1.00 0.00 H +HETATM13622 H1 HOH B1613 37.533 27.912 16.884 1.00 0.00 H +HETATM13623 H2 HOH B1613 -16.652 6.240 12.301 1.00 0.00 H +HETATM13624 H2 HOH B1613 37.275 27.184 15.583 1.00 0.00 H +HETATM13625 O HOH B1614 -9.919 0.724 -9.367 1.00 0.00 O +HETATM13626 O HOH B1614 48.202 24.005 3.596 1.00 0.00 O +HETATM13627 H1 HOH B1614 -10.004 0.581 -10.310 1.00 0.00 H +HETATM13628 H1 HOH B1614 48.316 23.559 2.756 1.00 0.00 H +HETATM13629 H2 HOH B1614 -9.349 0.016 -9.068 1.00 0.00 H +HETATM13630 H2 HOH B1614 49.021 24.483 3.727 1.00 0.00 H +HETATM13631 O HOH B1615 -17.232 7.361 4.539 1.00 0.00 O +HETATM13632 O HOH B1615 51.339 21.877 14.880 1.00 0.00 O +HETATM13633 H1 HOH B1615 -17.543 7.090 3.675 1.00 0.00 H +HETATM13634 H1 HOH B1615 52.176 21.417 14.953 1.00 0.00 H +HETATM13635 H2 HOH B1615 -17.831 8.060 4.801 1.00 0.00 H +HETATM13636 H2 HOH B1615 51.541 22.781 15.122 1.00 0.00 H +HETATM13637 O HOH B1616 0.722 -17.173 12.259 1.00 0.00 O +HETATM13638 O HOH B1616 45.123 25.745 -9.271 1.00 0.00 O +HETATM13639 H1 HOH B1616 0.388 -17.492 11.421 1.00 0.00 H +HETATM13640 H1 HOH B1616 45.394 25.613 -8.362 1.00 0.00 H +HETATM13641 H2 HOH B1616 1.265 -17.889 12.589 1.00 0.00 H +HETATM13642 H2 HOH B1616 45.534 26.571 -9.526 1.00 0.00 H +HETATM13643 O HOH B1617 -8.574 8.537 -9.892 1.00 0.00 O +HETATM13644 O HOH B1617 43.648 10.865 0.918 1.00 0.00 O +HETATM13645 H1 HOH B1617 -8.710 7.611 -10.092 1.00 0.00 H +HETATM13646 H1 HOH B1617 43.815 11.618 0.351 1.00 0.00 H +HETATM13647 H2 HOH B1617 -9.242 8.994 -10.403 1.00 0.00 H +HETATM13648 H2 HOH B1617 44.213 11.008 1.679 1.00 0.00 H +HETATM13649 O HOH B1618 -15.286 -19.010 -11.970 1.00 0.00 O +HETATM13650 O HOH B1618 47.958 33.253 -9.113 1.00 0.00 O +HETATM13651 H1 HOH B1618 -15.970 -19.680 -11.994 1.00 0.00 H +HETATM13652 H1 HOH B1618 47.199 32.737 -9.384 1.00 0.00 H +HETATM13653 H2 HOH B1618 -15.699 -18.232 -12.343 1.00 0.00 H +HETATM13654 H2 HOH B1618 48.703 32.820 -9.529 1.00 0.00 H +HETATM13655 O HOH B1619 -16.339 8.982 -2.608 1.00 0.00 O +HETATM13656 O HOH B1619 41.431 25.892 -8.833 1.00 0.00 O +HETATM13657 H1 HOH B1619 -15.760 8.660 -1.918 1.00 0.00 H +HETATM13658 H1 HOH B1619 42.223 25.456 -9.147 1.00 0.00 H +HETATM13659 H2 HOH B1619 -16.861 9.663 -2.184 1.00 0.00 H +HETATM13660 H2 HOH B1619 41.246 25.475 -7.991 1.00 0.00 H +HETATM13661 O HOH B1620 -11.539 -3.325 0.720 1.00 0.00 O +HETATM13662 O HOH B1620 51.263 21.465 -9.422 1.00 0.00 O +HETATM13663 H1 HOH B1620 -11.907 -4.205 0.792 1.00 0.00 H +HETATM13664 H1 HOH B1620 52.083 20.988 -9.299 1.00 0.00 H +HETATM13665 H2 HOH B1620 -12.178 -2.840 0.197 1.00 0.00 H +HETATM13666 H2 HOH B1620 51.092 21.873 -8.572 1.00 0.00 H +HETATM13667 O HOH B1621 -15.949 8.401 14.652 1.00 0.00 O +HETATM13668 O HOH B1621 49.249 24.872 -1.889 1.00 0.00 O +HETATM13669 H1 HOH B1621 -16.275 7.817 13.967 1.00 0.00 H +HETATM13670 H1 HOH B1621 48.464 25.184 -1.439 1.00 0.00 H +HETATM13671 H2 HOH B1621 -16.351 8.074 15.457 1.00 0.00 H +HETATM13672 H2 HOH B1621 49.129 25.145 -2.798 1.00 0.00 H +HETATM13673 O HOH B1622 -11.250 -4.951 13.214 1.00 0.00 O +HETATM13674 O HOH B1622 44.730 29.544 8.955 1.00 0.00 O +HETATM13675 H1 HOH B1622 -11.372 -5.900 13.191 1.00 0.00 H +HETATM13676 H1 HOH B1622 45.495 29.210 8.485 1.00 0.00 H +HETATM13677 H2 HOH B1622 -11.169 -4.698 12.294 1.00 0.00 H +HETATM13678 H2 HOH B1622 44.975 30.434 9.210 1.00 0.00 H +HETATM13679 O HOH B1623 -18.870 -20.010 7.752 1.00 0.00 O +HETATM13680 O HOH B1623 44.516 30.230 -11.546 1.00 0.00 O +HETATM13681 H1 HOH B1623 -19.220 -19.383 8.385 1.00 0.00 H +HETATM13682 H1 HOH B1623 43.911 29.592 -11.168 1.00 0.00 H +HETATM13683 H2 HOH B1623 -19.008 -20.865 8.161 1.00 0.00 H +HETATM13684 H2 HOH B1623 44.400 31.016 -11.012 1.00 0.00 H +HETATM13685 O HOH B1624 -9.701 -12.390 -7.790 1.00 0.00 O +HETATM13686 O HOH B1624 49.072 10.378 -8.020 1.00 0.00 O +HETATM13687 H1 HOH B1624 -9.009 -12.511 -8.440 1.00 0.00 H +HETATM13688 H1 HOH B1624 49.889 10.357 -7.523 1.00 0.00 H +HETATM13689 H2 HOH B1624 -9.972 -13.279 -7.561 1.00 0.00 H +HETATM13690 H2 HOH B1624 49.346 10.324 -8.936 1.00 0.00 H +HETATM13691 O HOH B1625 -12.129 -13.840 -5.268 1.00 0.00 O +HETATM13692 O HOH B1625 43.759 27.136 -3.461 1.00 0.00 O +HETATM13693 H1 HOH B1625 -11.308 -14.267 -5.511 1.00 0.00 H +HETATM13694 H1 HOH B1625 43.740 28.054 -3.734 1.00 0.00 H +HETATM13695 H2 HOH B1625 -12.795 -14.284 -5.793 1.00 0.00 H +HETATM13696 H2 HOH B1625 43.625 27.165 -2.514 1.00 0.00 H +HETATM13697 O HOH B1626 -13.598 -13.975 16.821 1.00 0.00 O +HETATM13698 O HOH B1626 47.489 18.685 -12.327 1.00 0.00 O +HETATM13699 H1 HOH B1626 -13.251 -13.297 17.400 1.00 0.00 H +HETATM13700 H1 HOH B1626 47.101 19.516 -12.599 1.00 0.00 H +HETATM13701 H2 HOH B1626 -14.218 -13.514 16.255 1.00 0.00 H +HETATM13702 H2 HOH B1626 48.433 18.840 -12.353 1.00 0.00 H +HETATM13703 O HOH B1627 0.589 -5.069 -6.730 1.00 0.00 O +HETATM13704 O HOH B1627 49.683 30.520 6.720 1.00 0.00 O +HETATM13705 H1 HOH B1627 -0.300 -4.842 -7.004 1.00 0.00 H +HETATM13706 H1 HOH B1627 48.810 30.334 7.064 1.00 0.00 H +HETATM13707 H2 HOH B1627 1.120 -4.316 -6.988 1.00 0.00 H +HETATM13708 H2 HOH B1627 49.742 29.995 5.921 1.00 0.00 H +HETATM13709 O HOH B1628 -4.995 -12.640 -0.353 1.00 0.00 O +HETATM13710 O HOH B1628 44.410 24.641 -2.633 1.00 0.00 O +HETATM13711 H1 HOH B1628 -4.808 -12.207 -1.186 1.00 0.00 H +HETATM13712 H1 HOH B1628 43.527 24.486 -2.296 1.00 0.00 H +HETATM13713 H2 HOH B1628 -5.392 -11.958 0.189 1.00 0.00 H +HETATM13714 H2 HOH B1628 44.358 25.500 -3.053 1.00 0.00 H +HETATM13715 O HOH B1629 -0.935 -12.086 1.455 1.00 0.00 O +HETATM13716 O HOH B1629 50.360 14.844 -6.409 1.00 0.00 O +HETATM13717 H1 HOH B1629 -1.309 -11.718 0.654 1.00 0.00 H +HETATM13718 H1 HOH B1629 50.916 14.068 -6.478 1.00 0.00 H +HETATM13719 H2 HOH B1629 -1.301 -12.969 1.507 1.00 0.00 H +HETATM13720 H2 HOH B1629 50.896 15.483 -5.939 1.00 0.00 H +HETATM13721 O HOH B1630 3.107 -16.192 -2.492 1.00 0.00 O +HETATM13722 O HOH B1630 50.369 28.188 15.697 1.00 0.00 O +HETATM13723 H1 HOH B1630 2.965 -15.892 -3.389 1.00 0.00 H +HETATM13724 H1 HOH B1630 50.652 29.063 15.428 1.00 0.00 H +HETATM13725 H2 HOH B1630 3.342 -17.116 -2.581 1.00 0.00 H +HETATM13726 H2 HOH B1630 50.889 27.997 16.477 1.00 0.00 H +HETATM13727 O HOH B1631 -0.530 -12.275 -2.012 1.00 0.00 O +HETATM13728 O HOH B1631 50.430 25.307 3.716 1.00 0.00 O +HETATM13729 H1 HOH B1631 -1.107 -11.701 -2.515 1.00 0.00 H +HETATM13730 H1 HOH B1631 50.541 26.115 3.215 1.00 0.00 H +HETATM13731 H2 HOH B1631 0.131 -12.562 -2.642 1.00 0.00 H +HETATM13732 H2 HOH B1631 51.301 25.120 4.066 1.00 0.00 H +HETATM13733 O HOH B1632 -0.232 -18.836 -2.203 1.00 0.00 O +HETATM13734 O HOH B1632 43.356 23.066 13.623 1.00 0.00 O +HETATM13735 H1 HOH B1632 -1.148 -18.717 -1.953 1.00 0.00 H +HETATM13736 H1 HOH B1632 43.128 22.549 14.396 1.00 0.00 H +HETATM13737 H2 HOH B1632 -0.262 -19.444 -2.941 1.00 0.00 H +HETATM13738 H2 HOH B1632 44.054 23.649 13.920 1.00 0.00 H +HETATM13739 O HOH B1633 -24.311 -13.458 4.438 1.00 0.00 O +HETATM13740 O HOH B1633 49.304 21.854 -4.834 1.00 0.00 O +HETATM13741 H1 HOH B1633 -23.593 -12.854 4.627 1.00 0.00 H +HETATM13742 H1 HOH B1633 48.586 22.261 -4.348 1.00 0.00 H +HETATM13743 H2 HOH B1633 -24.654 -13.165 3.594 1.00 0.00 H +HETATM13744 H2 HOH B1633 49.019 20.951 -4.971 1.00 0.00 H +HETATM13745 O HOH B1634 -4.984 -8.162 -11.437 1.00 0.00 O +HETATM13746 O HOH B1634 40.060 9.784 -3.993 1.00 0.00 O +HETATM13747 H1 HOH B1634 -5.927 -8.067 -11.572 1.00 0.00 H +HETATM13748 H1 HOH B1634 40.582 10.143 -3.276 1.00 0.00 H +HETATM13749 H2 HOH B1634 -4.811 -9.089 -11.604 1.00 0.00 H +HETATM13750 H2 HOH B1634 39.336 10.402 -4.096 1.00 0.00 H +HETATM13751 O HOH B1635 -5.749 -15.296 -0.637 1.00 0.00 O +HETATM13752 O HOH B1635 49.120 20.062 2.276 1.00 0.00 O +HETATM13753 H1 HOH B1635 -5.179 -15.703 -1.290 1.00 0.00 H +HETATM13754 H1 HOH B1635 49.746 20.776 2.396 1.00 0.00 H +HETATM13755 H2 HOH B1635 -5.375 -14.425 -0.501 1.00 0.00 H +HETATM13756 H2 HOH B1635 49.639 19.349 1.901 1.00 0.00 H +HETATM13757 O HOH B1636 3.389 -17.401 -9.196 1.00 0.00 O +HETATM13758 O HOH B1636 41.979 22.344 7.657 1.00 0.00 O +HETATM13759 H1 HOH B1636 3.844 -18.168 -9.544 1.00 0.00 H +HETATM13760 H1 HOH B1636 41.392 22.450 6.908 1.00 0.00 H +HETATM13761 H2 HOH B1636 2.669 -17.251 -9.808 1.00 0.00 H +HETATM13762 H2 HOH B1636 42.436 23.182 7.724 1.00 0.00 H +HETATM13763 O HOH B1637 -8.502 -13.169 -12.485 1.00 0.00 O +HETATM13764 O HOH B1637 48.581 28.005 -8.434 1.00 0.00 O +HETATM13765 H1 HOH B1637 -9.169 -13.334 -11.818 1.00 0.00 H +HETATM13766 H1 HOH B1637 48.454 28.292 -7.530 1.00 0.00 H +HETATM13767 H2 HOH B1637 -7.915 -12.529 -12.084 1.00 0.00 H +HETATM13768 H2 HOH B1637 49.514 28.141 -8.600 1.00 0.00 H +HETATM13769 O HOH B1638 1.568 -14.750 1.623 1.00 0.00 O +HETATM13770 O HOH B1638 46.836 23.045 -3.514 1.00 0.00 O +HETATM13771 H1 HOH B1638 1.787 -14.347 0.783 1.00 0.00 H +HETATM13772 H1 HOH B1638 47.121 23.000 -2.602 1.00 0.00 H +HETATM13773 H2 HOH B1638 1.391 -15.666 1.411 1.00 0.00 H +HETATM13774 H2 HOH B1638 46.097 23.653 -3.505 1.00 0.00 H +HETATM13775 O HOH B1639 1.079 -13.216 -7.646 1.00 0.00 O +HETATM13776 O HOH B1639 41.589 11.110 -2.306 1.00 0.00 O +HETATM13777 H1 HOH B1639 0.514 -13.979 -7.767 1.00 0.00 H +HETATM13778 H1 HOH B1639 42.337 11.705 -2.262 1.00 0.00 H +HETATM13779 H2 HOH B1639 1.392 -13.007 -8.527 1.00 0.00 H +HETATM13780 H2 HOH B1639 40.830 11.664 -2.122 1.00 0.00 H +HETATM13781 O HOH B1640 -23.909 2.705 0.113 1.00 0.00 O +HETATM13782 O HOH B1640 49.665 19.116 -3.113 1.00 0.00 O +HETATM13783 H1 HOH B1640 -24.159 1.797 -0.057 1.00 0.00 H +HETATM13784 H1 HOH B1640 48.714 19.042 -3.195 1.00 0.00 H +HETATM13785 H2 HOH B1640 -23.012 2.650 0.442 1.00 0.00 H +HETATM13786 H2 HOH B1640 50.005 18.333 -3.547 1.00 0.00 H +HETATM13787 O HOH B1641 -9.574 -8.927 7.350 1.00 0.00 O +HETATM13788 O HOH B1641 49.469 25.807 6.770 1.00 0.00 O +HETATM13789 H1 HOH B1641 -10.251 -8.454 6.866 1.00 0.00 H +HETATM13790 H1 HOH B1641 49.011 25.420 6.024 1.00 0.00 H +HETATM13791 H2 HOH B1641 -8.994 -8.241 7.683 1.00 0.00 H +HETATM13792 H2 HOH B1641 49.781 26.653 6.446 1.00 0.00 H +HETATM13793 O HOH B1642 -7.664 -13.180 -9.259 1.00 0.00 O +HETATM13794 O HOH B1642 51.724 20.561 -3.563 1.00 0.00 O +HETATM13795 H1 HOH B1642 -7.175 -12.671 -9.906 1.00 0.00 H +HETATM13796 H1 HOH B1642 50.935 20.172 -3.186 1.00 0.00 H +HETATM13797 H2 HOH B1642 -7.587 -14.086 -9.559 1.00 0.00 H +HETATM13798 H2 HOH B1642 51.961 19.976 -4.282 1.00 0.00 H +HETATM13799 O HOH B1643 -18.756 -16.270 4.817 1.00 0.00 O +HETATM13800 O HOH B1643 47.508 21.755 -10.005 1.00 0.00 O +HETATM13801 H1 HOH B1643 -18.242 -16.771 5.449 1.00 0.00 H +HETATM13802 H1 HOH B1643 47.224 21.777 -9.092 1.00 0.00 H +HETATM13803 H2 HOH B1643 -19.262 -16.930 4.342 1.00 0.00 H +HETATM13804 H2 HOH B1643 47.912 20.894 -10.111 1.00 0.00 H +HETATM13805 O HOH B1644 0.925 -14.569 6.594 1.00 0.00 O +HETATM13806 O HOH B1644 46.231 27.991 -0.827 1.00 0.00 O +HETATM13807 H1 HOH B1644 1.800 -14.904 6.398 1.00 0.00 H +HETATM13808 H1 HOH B1644 45.299 27.828 -0.684 1.00 0.00 H +HETATM13809 H2 HOH B1644 0.550 -14.362 5.738 1.00 0.00 H +HETATM13810 H2 HOH B1644 46.312 28.945 -0.822 1.00 0.00 H +HETATM13811 O HOH B1645 -13.864 -13.051 7.769 1.00 0.00 O +HETATM13812 O HOH B1645 52.430 30.381 2.824 1.00 0.00 O +HETATM13813 H1 HOH B1645 -13.024 -13.393 7.461 1.00 0.00 H +HETATM13814 H1 HOH B1645 53.169 29.787 2.693 1.00 0.00 H +HETATM13815 H2 HOH B1645 -13.743 -12.931 8.711 1.00 0.00 H +HETATM13816 H2 HOH B1645 52.348 30.850 1.993 1.00 0.00 H +HETATM13817 O HOH B1646 -18.941 -11.261 0.201 1.00 0.00 O +HETATM13818 O HOH B1646 50.527 36.383 -4.278 1.00 0.00 O +HETATM13819 H1 HOH B1646 -19.827 -11.342 0.553 1.00 0.00 H +HETATM13820 H1 HOH B1646 50.464 36.639 -3.357 1.00 0.00 H +HETATM13821 H2 HOH B1646 -18.965 -10.463 -0.328 1.00 0.00 H +HETATM13822 H2 HOH B1646 50.475 35.427 -4.265 1.00 0.00 H +HETATM13823 O HOH B1647 5.161 -19.486 -9.769 1.00 0.00 O +HETATM13824 O HOH B1647 50.192 21.146 -0.640 1.00 0.00 O +HETATM13825 H1 HOH B1647 5.824 -19.423 -10.456 1.00 0.00 H +HETATM13826 H1 HOH B1647 50.941 21.736 -0.729 1.00 0.00 H +HETATM13827 H2 HOH B1647 4.771 -20.352 -9.891 1.00 0.00 H +HETATM13828 H2 HOH B1647 50.470 20.339 -1.074 1.00 0.00 H +HETATM13829 O HOH B1648 -5.251 -8.865 0.691 1.00 0.00 O +HETATM13830 O HOH B1648 46.161 14.651 -2.060 1.00 0.00 O +HETATM13831 H1 HOH B1648 -5.641 -8.787 -0.180 1.00 0.00 H +HETATM13832 H1 HOH B1648 46.075 15.322 -2.738 1.00 0.00 H +HETATM13833 H2 HOH B1648 -5.609 -8.126 1.182 1.00 0.00 H +HETATM13834 H2 HOH B1648 47.008 14.829 -1.652 1.00 0.00 H +HETATM13835 O HOH B1649 -23.129 5.196 -2.056 1.00 0.00 O +HETATM13836 O HOH B1649 44.001 33.278 0.041 1.00 0.00 O +HETATM13837 H1 HOH B1649 -22.488 4.613 -2.463 1.00 0.00 H +HETATM13838 H1 HOH B1649 44.792 33.748 -0.223 1.00 0.00 H +HETATM13839 H2 HOH B1649 -23.931 4.676 -2.008 1.00 0.00 H +HETATM13840 H2 HOH B1649 43.282 33.812 -0.296 1.00 0.00 H +HETATM13841 O HOH B1650 -23.813 -16.749 -11.039 1.00 0.00 O +HETATM13842 O HOH B1650 43.630 23.615 -8.858 1.00 0.00 O +HETATM13843 H1 HOH B1650 -23.468 -16.244 -11.775 1.00 0.00 H +HETATM13844 H1 HOH B1650 44.312 24.229 -9.129 1.00 0.00 H +HETATM13845 H2 HOH B1650 -24.752 -16.816 -11.213 1.00 0.00 H +HETATM13846 H2 HOH B1650 43.554 23.742 -7.912 1.00 0.00 H +HETATM13847 O HOH B1651 1.081 2.815 -6.798 1.00 0.00 O +HETATM13848 O HOH B1651 44.134 39.364 -8.425 1.00 0.00 O +HETATM13849 H1 HOH B1651 1.792 2.406 -6.304 1.00 0.00 H +HETATM13850 H1 HOH B1651 44.888 39.630 -8.952 1.00 0.00 H +HETATM13851 H2 HOH B1651 1.454 2.979 -7.664 1.00 0.00 H +HETATM13852 H2 HOH B1651 44.290 39.760 -7.568 1.00 0.00 H +HETATM13853 O HOH B1652 -4.543 -8.024 -8.305 1.00 0.00 O +HETATM13854 O HOH B1652 45.278 21.656 -5.269 1.00 0.00 O +HETATM13855 H1 HOH B1652 -4.084 -7.864 -7.481 1.00 0.00 H +HETATM13856 H1 HOH B1652 46.032 22.092 -4.872 1.00 0.00 H +HETATM13857 H2 HOH B1652 -4.817 -7.156 -8.600 1.00 0.00 H +HETATM13858 H2 HOH B1652 44.906 21.128 -4.563 1.00 0.00 H +HETATM13859 O HOH B1653 -6.355 -13.179 14.074 1.00 0.00 O +HETATM13860 O HOH B1653 52.035 13.443 5.903 1.00 0.00 O +HETATM13861 H1 HOH B1653 -7.046 -13.625 14.563 1.00 0.00 H +HETATM13862 H1 HOH B1653 52.738 14.093 5.900 1.00 0.00 H +HETATM13863 H2 HOH B1653 -6.272 -13.681 13.263 1.00 0.00 H +HETATM13864 H2 HOH B1653 51.825 13.321 6.829 1.00 0.00 H +HETATM13865 O HOH B1654 1.189 -9.054 2.330 1.00 0.00 O +HETATM13866 O HOH B1654 47.273 17.941 10.462 1.00 0.00 O +HETATM13867 H1 HOH B1654 0.747 -9.589 2.989 1.00 0.00 H +HETATM13868 H1 HOH B1654 47.548 17.308 11.126 1.00 0.00 H +HETATM13869 H2 HOH B1654 0.487 -8.544 1.925 1.00 0.00 H +HETATM13870 H2 HOH B1654 47.559 18.787 10.806 1.00 0.00 H +HETATM13871 O HOH B1655 -22.676 -5.623 -7.491 1.00 0.00 O +HETATM13872 O HOH B1655 43.095 19.368 13.344 1.00 0.00 O +HETATM13873 H1 HOH B1655 -23.298 -5.673 -8.218 1.00 0.00 H +HETATM13874 H1 HOH B1655 42.707 19.965 13.984 1.00 0.00 H +HETATM13875 H2 HOH B1655 -22.610 -6.522 -7.170 1.00 0.00 H +HETATM13876 H2 HOH B1655 43.497 19.942 12.693 1.00 0.00 H +HETATM13877 O HOH B1656 2.371 -16.572 4.717 1.00 0.00 O +HETATM13878 O HOH B1656 49.116 18.174 4.637 1.00 0.00 O +HETATM13879 H1 HOH B1656 2.094 -16.103 3.930 1.00 0.00 H +HETATM13880 H1 HOH B1656 48.200 18.287 4.893 1.00 0.00 H +HETATM13881 H2 HOH B1656 1.675 -17.209 4.875 1.00 0.00 H +HETATM13882 H2 HOH B1656 49.346 18.994 4.200 1.00 0.00 H +HETATM13883 O HOH B1657 -2.746 -0.699 -11.942 1.00 0.00 O +HETATM13884 O HOH B1657 41.020 19.651 8.399 1.00 0.00 O +HETATM13885 H1 HOH B1657 -1.968 -1.103 -11.559 1.00 0.00 H +HETATM13886 H1 HOH B1657 40.116 19.898 8.593 1.00 0.00 H +HETATM13887 H2 HOH B1657 -2.986 -0.007 -11.326 1.00 0.00 H +HETATM13888 H2 HOH B1657 41.510 20.471 8.454 1.00 0.00 H +HETATM13889 O HOH B1658 -4.476 -12.403 16.089 1.00 0.00 O +HETATM13890 O HOH B1658 51.327 23.460 8.364 1.00 0.00 O +HETATM13891 H1 HOH B1658 -4.916 -12.668 15.281 1.00 0.00 H +HETATM13892 H1 HOH B1658 50.557 24.026 8.308 1.00 0.00 H +HETATM13893 H2 HOH B1658 -5.098 -12.617 16.783 1.00 0.00 H +HETATM13894 H2 HOH B1658 51.373 23.208 9.286 1.00 0.00 H +HETATM13895 O HOH B1659 4.846 3.580 -7.307 1.00 0.00 O +HETATM13896 O HOH B1659 51.827 22.598 11.182 1.00 0.00 O +HETATM13897 H1 HOH B1659 4.994 4.133 -8.074 1.00 0.00 H +HETATM13898 H1 HOH B1659 52.580 22.195 11.614 1.00 0.00 H +HETATM13899 H2 HOH B1659 5.059 2.695 -7.604 1.00 0.00 H +HETATM13900 H2 HOH B1659 51.136 21.937 11.238 1.00 0.00 H +HETATM13901 O HOH B1660 -3.105 -19.430 -4.562 1.00 0.00 O +HETATM13902 O HOH B1660 43.508 35.842 10.566 1.00 0.00 O +HETATM13903 H1 HOH B1660 -2.972 -19.086 -3.679 1.00 0.00 H +HETATM13904 H1 HOH B1660 44.157 36.044 9.892 1.00 0.00 H +HETATM13905 H2 HOH B1660 -3.780 -20.101 -4.458 1.00 0.00 H +HETATM13906 H2 HOH B1660 42.701 35.675 10.079 1.00 0.00 H +HETATM13907 O HOH B1661 -0.188 -15.756 16.130 1.00 0.00 O +HETATM13908 O HOH B1661 50.604 24.979 10.810 1.00 0.00 O +HETATM13909 H1 HOH B1661 -0.452 -15.164 15.426 1.00 0.00 H +HETATM13910 H1 HOH B1661 51.259 25.533 10.385 1.00 0.00 H +HETATM13911 H2 HOH B1661 -0.937 -15.768 16.727 1.00 0.00 H +HETATM13912 H2 HOH B1661 51.115 24.312 11.268 1.00 0.00 H +HETATM13913 O HOH B1662 2.649 -19.571 10.211 1.00 0.00 O +HETATM13914 O HOH B1662 52.687 14.105 -9.451 1.00 0.00 O +HETATM13915 H1 HOH B1662 1.740 -19.813 10.032 1.00 0.00 H +HETATM13916 H1 HOH B1662 52.951 13.242 -9.132 1.00 0.00 H +HETATM13917 H2 HOH B1662 3.087 -20.402 10.395 1.00 0.00 H +HETATM13918 H2 HOH B1662 51.961 13.927 -10.050 1.00 0.00 H +HETATM13919 O HOH B1663 -1.009 -15.141 -1.330 1.00 0.00 O +HETATM13920 O HOH B1663 47.771 22.864 10.336 1.00 0.00 O +HETATM13921 H1 HOH B1663 -0.607 -14.305 -1.568 1.00 0.00 H +HETATM13922 H1 HOH B1663 48.424 22.971 9.644 1.00 0.00 H +HETATM13923 H2 HOH B1663 -0.268 -15.721 -1.152 1.00 0.00 H +HETATM13924 H2 HOH B1663 47.456 23.751 10.508 1.00 0.00 H +HETATM13925 O HOH B1664 0.604 -19.157 6.968 1.00 0.00 O +HETATM13926 O HOH B1664 44.928 14.563 3.534 1.00 0.00 O +HETATM13927 H1 HOH B1664 0.301 -18.789 6.138 1.00 0.00 H +HETATM13928 H1 HOH B1664 44.106 14.580 3.044 1.00 0.00 H +HETATM13929 H2 HOH B1664 0.104 -18.688 7.636 1.00 0.00 H +HETATM13930 H2 HOH B1664 44.659 14.524 4.452 1.00 0.00 H +HETATM13931 O HOH B1665 1.950 -12.693 10.797 1.00 0.00 O +HETATM13932 O HOH B1665 45.913 19.701 -0.547 1.00 0.00 O +HETATM13933 H1 HOH B1665 1.930 -13.433 11.403 1.00 0.00 H +HETATM13934 H1 HOH B1665 46.469 18.929 -0.655 1.00 0.00 H +HETATM13935 H2 HOH B1665 2.733 -12.201 11.045 1.00 0.00 H +HETATM13936 H2 HOH B1665 45.811 19.792 0.401 1.00 0.00 H +HETATM13937 O HOH B1666 -24.198 -8.353 -1.539 1.00 0.00 O +HETATM13938 O HOH B1666 47.148 20.469 11.488 1.00 0.00 O +HETATM13939 H1 HOH B1666 -23.931 -8.581 -0.649 1.00 0.00 H +HETATM13940 H1 HOH B1666 47.403 21.302 11.090 1.00 0.00 H +HETATM13941 H2 HOH B1666 -23.472 -7.833 -1.882 1.00 0.00 H +HETATM13942 H2 HOH B1666 46.382 20.189 10.987 1.00 0.00 H +HETATM13943 O HOH B1667 1.365 -1.040 -4.965 1.00 0.00 O +HETATM13944 O HOH B1667 48.460 15.910 12.711 1.00 0.00 O +HETATM13945 H1 HOH B1667 0.478 -1.058 -4.606 1.00 0.00 H +HETATM13946 H1 HOH B1667 47.850 16.614 12.929 1.00 0.00 H +HETATM13947 H2 HOH B1667 1.815 -1.762 -4.528 1.00 0.00 H +HETATM13948 H2 HOH B1667 47.918 15.246 12.285 1.00 0.00 H +HETATM13949 O HOH B1668 -7.718 -10.617 -6.045 1.00 0.00 O +HETATM13950 O HOH B1668 51.524 29.221 11.721 1.00 0.00 O +HETATM13951 H1 HOH B1668 -8.086 -11.084 -6.796 1.00 0.00 H +HETATM13952 H1 HOH B1668 51.216 28.652 12.426 1.00 0.00 H +HETATM13953 H2 HOH B1668 -6.814 -10.925 -5.990 1.00 0.00 H +HETATM13954 H2 HOH B1668 52.478 29.204 11.798 1.00 0.00 H +HETATM13955 O HOH B1669 -19.579 5.627 -7.897 1.00 0.00 O +HETATM13956 O HOH B1669 47.938 27.652 5.330 1.00 0.00 O +HETATM13957 H1 HOH B1669 -20.019 6.451 -7.685 1.00 0.00 H +HETATM13958 H1 HOH B1669 47.228 27.601 4.690 1.00 0.00 H +HETATM13959 H2 HOH B1669 -20.292 5.009 -8.057 1.00 0.00 H +HETATM13960 H2 HOH B1669 48.588 28.224 4.922 1.00 0.00 H +HETATM13961 O HOH B1670 -1.130 2.980 -2.653 1.00 0.00 O +HETATM13962 O HOH B1670 38.671 22.687 12.464 1.00 0.00 O +HETATM13963 H1 HOH B1670 -1.401 3.539 -3.382 1.00 0.00 H +HETATM13964 H1 HOH B1670 39.163 22.539 11.657 1.00 0.00 H +HETATM13965 H2 HOH B1670 -1.821 2.321 -2.588 1.00 0.00 H +HETATM13966 H2 HOH B1670 38.360 21.818 12.719 1.00 0.00 H +HETATM13967 O HOH B1671 -24.341 -13.851 -5.856 1.00 0.00 O +HETATM13968 O HOH B1671 50.308 39.053 13.556 1.00 0.00 O +HETATM13969 H1 HOH B1671 -24.919 -14.292 -6.480 1.00 0.00 H +HETATM13970 H1 HOH B1671 51.001 39.586 13.165 1.00 0.00 H +HETATM13971 H2 HOH B1671 -23.663 -13.449 -6.400 1.00 0.00 H +HETATM13972 H2 HOH B1671 49.966 39.591 14.270 1.00 0.00 H +HETATM13973 O HOH B1672 -18.961 -18.547 0.956 1.00 0.00 O +HETATM13974 O HOH B1672 41.302 33.434 -13.063 1.00 0.00 O +HETATM13975 H1 HOH B1672 -18.019 -18.640 0.809 1.00 0.00 H +HETATM13976 H1 HOH B1672 41.723 33.683 -12.240 1.00 0.00 H +HETATM13977 H2 HOH B1672 -19.252 -17.941 0.275 1.00 0.00 H +HETATM13978 H2 HOH B1672 42.012 33.079 -13.597 1.00 0.00 H +HETATM13979 O HOH B1673 -3.393 -8.835 14.959 1.00 0.00 O +HETATM13980 O HOH B1673 41.539 16.078 10.031 1.00 0.00 O +HETATM13981 H1 HOH B1673 -2.887 -9.447 15.493 1.00 0.00 H +HETATM13982 H1 HOH B1673 41.492 15.122 10.016 1.00 0.00 H +HETATM13983 H2 HOH B1673 -2.900 -8.766 14.141 1.00 0.00 H +HETATM13984 H2 HOH B1673 40.886 16.361 9.392 1.00 0.00 H +HETATM13985 O HOH B1674 -12.331 -16.397 -12.836 1.00 0.00 O +HETATM13986 O HOH B1674 47.708 12.102 12.510 1.00 0.00 O +HETATM13987 H1 HOH B1674 -12.923 -15.674 -13.043 1.00 0.00 H +HETATM13988 H1 HOH B1674 47.523 12.156 13.447 1.00 0.00 H +HETATM13989 H2 HOH B1674 -11.656 -16.356 -13.514 1.00 0.00 H +HETATM13990 H2 HOH B1674 47.303 12.886 12.139 1.00 0.00 H +HETATM13991 O HOH B1675 0.088 -18.099 4.421 1.00 0.00 O +HETATM13992 O HOH B1675 39.101 19.417 14.002 1.00 0.00 O +HETATM13993 H1 HOH B1675 0.326 -18.002 3.499 1.00 0.00 H +HETATM13994 H1 HOH B1675 39.337 18.531 13.728 1.00 0.00 H +HETATM13995 H2 HOH B1675 -0.452 -18.889 4.448 1.00 0.00 H +HETATM13996 H2 HOH B1675 39.726 19.629 14.695 1.00 0.00 H +HETATM13997 O HOH B1676 -15.822 -15.787 6.283 1.00 0.00 O +HETATM13998 O HOH B1676 44.778 39.503 9.359 1.00 0.00 O +HETATM13999 H1 HOH B1676 -15.215 -16.090 6.959 1.00 0.00 H +HETATM14000 H1 HOH B1676 45.563 40.048 9.409 1.00 0.00 H +HETATM14001 H2 HOH B1676 -16.557 -16.399 6.330 1.00 0.00 H +HETATM14002 H2 HOH B1676 44.796 39.136 8.475 1.00 0.00 H +HETATM14003 O HOH B1677 3.302 -12.956 15.348 1.00 0.00 O +HETATM14004 O HOH B1677 45.918 26.736 13.091 1.00 0.00 O +HETATM14005 H1 HOH B1677 3.821 -12.182 15.128 1.00 0.00 H +HETATM14006 H1 HOH B1677 46.241 26.198 12.367 1.00 0.00 H +HETATM14007 H2 HOH B1677 3.142 -13.386 14.508 1.00 0.00 H +HETATM14008 H2 HOH B1677 46.163 27.630 12.853 1.00 0.00 H +HETATM14009 O HOH B1678 -3.138 -18.456 -2.095 1.00 0.00 O +HETATM14010 O HOH B1678 41.324 16.375 14.820 1.00 0.00 O +HETATM14011 H1 HOH B1678 -3.315 -18.438 -1.155 1.00 0.00 H +HETATM14012 H1 HOH B1678 41.901 16.598 14.090 1.00 0.00 H +HETATM14013 H2 HOH B1678 -3.274 -17.553 -2.382 1.00 0.00 H +HETATM14014 H2 HOH B1678 41.858 16.521 15.601 1.00 0.00 H +HETATM14015 O HOH B1679 -2.255 -13.962 3.316 1.00 0.00 O +HETATM14016 O HOH B1679 44.651 19.914 10.258 1.00 0.00 O +HETATM14017 H1 HOH B1679 -2.796 -13.368 3.836 1.00 0.00 H +HETATM14018 H1 HOH B1679 43.993 20.507 10.621 1.00 0.00 H +HETATM14019 H2 HOH B1679 -2.691 -14.002 2.465 1.00 0.00 H +HETATM14020 H2 HOH B1679 44.165 19.118 10.042 1.00 0.00 H +HETATM14021 O HOH B1680 -7.326 -10.409 16.950 1.00 0.00 O +HETATM14022 O HOH B1680 45.748 11.577 -9.733 1.00 0.00 O +HETATM14023 H1 HOH B1680 -7.439 -9.472 17.105 1.00 0.00 H +HETATM14024 H1 HOH B1680 45.198 11.648 -10.514 1.00 0.00 H +HETATM14025 H2 HOH B1680 -7.012 -10.467 16.047 1.00 0.00 H +HETATM14026 H2 HOH B1680 46.602 11.908 -10.011 1.00 0.00 H +HETATM14027 O HOH B1681 3.623 -18.642 -3.849 1.00 0.00 O +HETATM14028 O HOH B1681 51.185 35.364 13.141 1.00 0.00 O +HETATM14029 H1 HOH B1681 3.297 -19.412 -3.384 1.00 0.00 H +HETATM14030 H1 HOH B1681 50.450 34.811 12.877 1.00 0.00 H +HETATM14031 H2 HOH B1681 3.214 -18.692 -4.713 1.00 0.00 H +HETATM14032 H2 HOH B1681 51.718 35.448 12.350 1.00 0.00 H +HETATM14033 O HOH B1682 -20.187 -0.925 2.417 1.00 0.00 O +HETATM14034 O HOH B1682 42.783 16.954 12.396 1.00 0.00 O +HETATM14035 H1 HOH B1682 -21.097 -0.727 2.196 1.00 0.00 H +HETATM14036 H1 HOH B1682 42.302 16.840 11.577 1.00 0.00 H +HETATM14037 H2 HOH B1682 -20.135 -0.793 3.363 1.00 0.00 H +HETATM14038 H2 HOH B1682 42.902 17.900 12.475 1.00 0.00 H +HETATM14039 O HOH B1683 -21.676 -16.096 8.726 1.00 0.00 O +HETATM14040 O HOH B1683 49.939 20.634 11.855 1.00 0.00 O +HETATM14041 H1 HOH B1683 -22.066 -16.599 8.011 1.00 0.00 H +HETATM14042 H1 HOH B1683 49.101 20.500 11.413 1.00 0.00 H +HETATM14043 H2 HOH B1683 -21.372 -15.288 8.311 1.00 0.00 H +HETATM14044 H2 HOH B1683 50.238 19.752 12.075 1.00 0.00 H +HETATM14045 O HOH B1684 -1.400 9.585 -6.465 1.00 0.00 O +HETATM14046 O HOH B1684 51.933 27.660 5.505 1.00 0.00 O +HETATM14047 H1 HOH B1684 -2.054 9.922 -5.853 1.00 0.00 H +HETATM14048 H1 HOH B1684 52.098 28.348 4.859 1.00 0.00 H +HETATM14049 H2 HOH B1684 -0.728 9.193 -5.906 1.00 0.00 H +HETATM14050 H2 HOH B1684 52.295 26.868 5.109 1.00 0.00 H +HETATM14051 O HOH B1685 5.660 -10.830 -5.798 1.00 0.00 O +HETATM14052 O HOH B1685 47.051 11.228 9.219 1.00 0.00 O +HETATM14053 H1 HOH B1685 4.724 -10.932 -5.626 1.00 0.00 H +HETATM14054 H1 HOH B1685 47.426 11.109 10.092 1.00 0.00 H +HETATM14055 H2 HOH B1685 5.800 -11.275 -6.633 1.00 0.00 H +HETATM14056 H2 HOH B1685 47.801 11.434 8.661 1.00 0.00 H +HETATM14057 O HOH B1686 -12.232 -12.730 -0.923 1.00 0.00 O +HETATM14058 O HOH B1686 40.002 11.849 9.447 1.00 0.00 O +HETATM14059 H1 HOH B1686 -11.292 -12.755 -1.102 1.00 0.00 H +HETATM14060 H1 HOH B1686 40.673 12.401 9.850 1.00 0.00 H +HETATM14061 H2 HOH B1686 -12.405 -13.536 -0.437 1.00 0.00 H +HETATM14062 H2 HOH B1686 39.382 12.468 9.063 1.00 0.00 H +HETATM14063 O HOH B1687 -2.115 -7.824 -1.662 1.00 0.00 O +HETATM14064 O HOH B1687 43.430 26.358 -6.081 1.00 0.00 O +HETATM14065 H1 HOH B1687 -2.620 -7.032 -1.846 1.00 0.00 H +HETATM14066 H1 HOH B1687 43.243 25.428 -5.956 1.00 0.00 H +HETATM14067 H2 HOH B1687 -2.164 -8.333 -2.471 1.00 0.00 H +HETATM14068 H2 HOH B1687 43.461 26.719 -5.195 1.00 0.00 H +HETATM14069 O HOH B1688 -21.735 -11.259 -4.511 1.00 0.00 O +HETATM14070 O HOH B1688 45.174 24.659 14.846 1.00 0.00 O +HETATM14071 H1 HOH B1688 -21.312 -11.057 -3.676 1.00 0.00 H +HETATM14072 H1 HOH B1688 45.597 25.424 14.455 1.00 0.00 H +HETATM14073 H2 HOH B1688 -22.601 -10.858 -4.444 1.00 0.00 H +HETATM14074 H2 HOH B1688 44.688 25.009 15.593 1.00 0.00 H +HETATM14075 O HOH B1689 -22.405 -11.934 5.282 1.00 0.00 O +HETATM14076 O HOH B1689 37.403 10.440 15.791 1.00 0.00 O +HETATM14077 H1 HOH B1689 -21.554 -11.530 5.450 1.00 0.00 H +HETATM14078 H1 HOH B1689 38.203 10.886 16.069 1.00 0.00 H +HETATM14079 H2 HOH B1689 -22.963 -11.624 5.995 1.00 0.00 H +HETATM14080 H2 HOH B1689 36.736 11.127 15.783 1.00 0.00 H +HETATM14081 O HOH B1690 3.132 -14.228 -0.469 1.00 0.00 O +HETATM14082 O HOH B1690 48.359 22.028 5.813 1.00 0.00 O +HETATM14083 H1 HOH B1690 3.263 -15.053 -0.937 1.00 0.00 H +HETATM14084 H1 HOH B1690 47.857 21.238 5.616 1.00 0.00 H +HETATM14085 H2 HOH B1690 3.061 -13.569 -1.160 1.00 0.00 H +HETATM14086 H2 HOH B1690 48.280 22.565 5.024 1.00 0.00 H +HETATM14087 O HOH B1691 -18.306 -16.681 -9.810 1.00 0.00 O +HETATM14088 O HOH B1691 44.451 29.093 15.728 1.00 0.00 O +HETATM14089 H1 HOH B1691 -18.659 -15.817 -9.596 1.00 0.00 H +HETATM14090 H1 HOH B1691 44.688 28.579 16.500 1.00 0.00 H +HETATM14091 H2 HOH B1691 -18.996 -17.100 -10.325 1.00 0.00 H +HETATM14092 H2 HOH B1691 43.856 29.765 16.060 1.00 0.00 H +HETATM14093 O HOH B1692 -4.209 -16.937 -5.971 1.00 0.00 O +HETATM14094 O HOH B1692 46.440 14.324 11.561 1.00 0.00 O +HETATM14095 H1 HOH B1692 -3.583 -17.503 -5.518 1.00 0.00 H +HETATM14096 H1 HOH B1692 45.541 14.387 11.884 1.00 0.00 H +HETATM14097 H2 HOH B1692 -4.943 -16.856 -5.363 1.00 0.00 H +HETATM14098 H2 HOH B1692 46.350 14.278 10.609 1.00 0.00 H +HETATM14099 O HOH B1693 -18.485 -9.905 -7.781 1.00 0.00 O +HETATM14100 O HOH B1693 43.787 21.222 16.372 1.00 0.00 O +HETATM14101 H1 HOH B1693 -18.736 -9.349 -7.043 1.00 0.00 H +HETATM14102 H1 HOH B1693 44.735 21.352 16.380 1.00 0.00 H +HETATM14103 H2 HOH B1693 -18.499 -9.320 -8.538 1.00 0.00 H +HETATM14104 H2 HOH B1693 43.618 20.636 17.110 1.00 0.00 H +HETATM14105 O HOH B1694 -8.420 -4.241 -12.470 1.00 0.00 O +HETATM14106 O HOH B1694 43.039 18.061 9.394 1.00 0.00 O +HETATM14107 H1 HOH B1694 -9.302 -4.579 -12.317 1.00 0.00 H +HETATM14108 H1 HOH B1694 42.632 17.203 9.512 1.00 0.00 H +HETATM14109 H2 HOH B1694 -7.981 -4.933 -12.965 1.00 0.00 H +HETATM14110 H2 HOH B1694 42.526 18.477 8.701 1.00 0.00 H +HETATM14111 O HOH B1695 -2.207 -12.418 -4.510 1.00 0.00 O +HETATM14112 O HOH B1695 41.587 12.300 16.507 1.00 0.00 O +HETATM14113 H1 HOH B1695 -1.293 -12.702 -4.542 1.00 0.00 H +HETATM14114 H1 HOH B1695 41.031 12.228 17.282 1.00 0.00 H +HETATM14115 H2 HOH B1695 -2.244 -11.662 -5.096 1.00 0.00 H +HETATM14116 H2 HOH B1695 41.103 11.842 15.820 1.00 0.00 H +HETATM14117 O HOH B1696 0.015 -9.288 -5.907 1.00 0.00 O +HETATM14118 O HOH B1696 48.662 24.216 -9.904 1.00 0.00 O +HETATM14119 H1 HOH B1696 0.323 -8.841 -5.119 1.00 0.00 H +HETATM14120 H1 HOH B1696 49.058 24.491 -10.730 1.00 0.00 H +HETATM14121 H2 HOH B1696 0.727 -9.180 -6.538 1.00 0.00 H +HETATM14122 H2 HOH B1696 48.230 23.387 -10.109 1.00 0.00 H +HETATM14123 O HOH B1697 2.739 -12.263 -2.386 1.00 0.00 O +HETATM14124 O HOH B1697 50.286 11.458 11.183 1.00 0.00 O +HETATM14125 H1 HOH B1697 2.298 -11.526 -1.963 1.00 0.00 H +HETATM14126 H1 HOH B1697 50.927 11.365 11.888 1.00 0.00 H +HETATM14127 H2 HOH B1697 2.914 -11.958 -3.277 1.00 0.00 H +HETATM14128 H2 HOH B1697 49.519 11.844 11.606 1.00 0.00 H +HETATM14129 O HOH B1698 0.059 -11.953 -12.979 1.00 0.00 O +HETATM14130 O HOH B1698 44.848 20.646 7.656 1.00 0.00 O +HETATM14131 H1 HOH B1698 0.628 -11.353 -13.461 1.00 0.00 H +HETATM14132 H1 HOH B1698 43.924 20.803 7.462 1.00 0.00 H +HETATM14133 H2 HOH B1698 0.578 -12.217 -12.219 1.00 0.00 H +HETATM14134 H2 HOH B1698 44.856 20.358 8.569 1.00 0.00 H +HETATM14135 O HOH B1699 -3.926 -14.461 -7.194 1.00 0.00 O +HETATM14136 O HOH B1699 43.817 26.967 10.445 1.00 0.00 O +HETATM14137 H1 HOH B1699 -3.682 -15.247 -6.706 1.00 0.00 H +HETATM14138 H1 HOH B1699 44.697 26.882 10.811 1.00 0.00 H +HETATM14139 H2 HOH B1699 -3.091 -14.086 -7.477 1.00 0.00 H +HETATM14140 H2 HOH B1699 43.603 27.895 10.546 1.00 0.00 H +HETATM14141 O HOH B1700 -20.273 -2.952 7.759 1.00 0.00 O +HETATM14142 O HOH B1700 50.879 18.093 12.188 1.00 0.00 O +HETATM14143 H1 HOH B1700 -20.814 -2.556 7.076 1.00 0.00 H +HETATM14144 H1 HOH B1700 50.165 17.460 12.259 1.00 0.00 H +HETATM14145 H2 HOH B1700 -19.587 -2.305 7.927 1.00 0.00 H +HETATM14146 H2 HOH B1700 51.350 18.018 13.018 1.00 0.00 H +HETATM14147 O HOH B1701 -1.331 5.513 -5.397 1.00 0.00 O +HETATM14148 O HOH B1701 51.780 26.649 -6.232 1.00 0.00 O +HETATM14149 H1 HOH B1701 -2.155 5.929 -5.650 1.00 0.00 H +HETATM14150 H1 HOH B1701 51.075 26.355 -6.810 1.00 0.00 H +HETATM14151 H2 HOH B1701 -1.313 4.694 -5.892 1.00 0.00 H +HETATM14152 H2 HOH B1701 51.338 26.891 -5.418 1.00 0.00 H +HETATM14153 O HOH B1702 -9.301 -17.076 -1.172 1.00 0.00 O +HETATM14154 O HOH B1702 37.245 19.475 12.061 1.00 0.00 O +HETATM14155 H1 HOH B1702 -8.441 -17.484 -1.275 1.00 0.00 H +HETATM14156 H1 HOH B1702 37.954 19.351 12.692 1.00 0.00 H +HETATM14157 H2 HOH B1702 -9.795 -17.690 -0.628 1.00 0.00 H +HETATM14158 H2 HOH B1702 37.681 19.782 11.267 1.00 0.00 H +HETATM14159 O HOH B1703 -23.117 -13.375 1.018 1.00 0.00 O +HETATM14160 O HOH B1703 51.071 9.975 0.084 1.00 0.00 O +HETATM14161 H1 HOH B1703 -24.005 -13.448 1.365 1.00 0.00 H +HETATM14162 H1 HOH B1703 51.736 9.325 0.313 1.00 0.00 H +HETATM14163 H2 HOH B1703 -22.824 -12.505 1.288 1.00 0.00 H +HETATM14164 H2 HOH B1703 51.216 10.694 0.698 1.00 0.00 H +HETATM14165 O HOH B1704 -23.168 -1.854 -4.986 1.00 0.00 O +HETATM14166 O HOH B1704 50.024 28.009 -2.405 1.00 0.00 O +HETATM14167 H1 HOH B1704 -22.585 -1.726 -4.237 1.00 0.00 H +HETATM14168 H1 HOH B1704 49.999 27.957 -1.450 1.00 0.00 H +HETATM14169 H2 HOH B1704 -23.958 -2.244 -4.612 1.00 0.00 H +HETATM14170 H2 HOH B1704 49.915 27.103 -2.697 1.00 0.00 H +HETATM14171 O HOH B1705 -13.521 -2.143 7.419 1.00 0.00 O +HETATM14172 O HOH B1705 40.743 13.820 13.728 1.00 0.00 O +HETATM14173 H1 HOH B1705 -12.855 -2.309 6.752 1.00 0.00 H +HETATM14174 H1 HOH B1705 39.815 13.955 13.537 1.00 0.00 H +HETATM14175 H2 HOH B1705 -13.679 -2.998 7.819 1.00 0.00 H +HETATM14176 H2 HOH B1705 40.977 14.544 14.308 1.00 0.00 H +HETATM14177 O HOH B1706 0.957 -6.683 -1.564 1.00 0.00 O +HETATM14178 O HOH B1706 40.196 22.575 10.200 1.00 0.00 O +HETATM14179 H1 HOH B1706 0.661 -5.955 -1.018 1.00 0.00 H +HETATM14180 H1 HOH B1706 40.155 23.521 10.342 1.00 0.00 H +HETATM14181 H2 HOH B1706 1.747 -7.003 -1.128 1.00 0.00 H +HETATM14182 H2 HOH B1706 40.512 22.482 9.301 1.00 0.00 H +HETATM14183 O HOH B1707 0.416 -18.071 -7.246 1.00 0.00 O +HETATM14184 O HOH B1707 50.261 32.957 -2.979 1.00 0.00 O +HETATM14185 H1 HOH B1707 -0.188 -18.814 -7.233 1.00 0.00 H +HETATM14186 H1 HOH B1707 50.449 33.422 -3.795 1.00 0.00 H +HETATM14187 H2 HOH B1707 1.286 -18.470 -7.241 1.00 0.00 H +HETATM14188 H2 HOH B1707 50.384 32.033 -3.196 1.00 0.00 H +HETATM14189 O HOH B1708 3.394 -6.587 -9.298 1.00 0.00 O +HETATM14190 O HOH B1708 50.944 21.869 3.189 1.00 0.00 O +HETATM14191 H1 HOH B1708 3.367 -6.344 -8.373 1.00 0.00 H +HETATM14192 H1 HOH B1708 50.563 22.627 3.633 1.00 0.00 H +HETATM14193 H2 HOH B1708 3.529 -5.759 -9.760 1.00 0.00 H +HETATM14194 H2 HOH B1708 51.801 21.756 3.600 1.00 0.00 H +HETATM14195 O HOH B1709 -19.203 -5.667 3.233 1.00 0.00 O +HETATM14196 O HOH B1709 45.344 27.078 -12.501 1.00 0.00 O +HETATM14197 H1 HOH B1709 -18.531 -5.749 3.909 1.00 0.00 H +HETATM14198 H1 HOH B1709 46.109 26.703 -12.937 1.00 0.00 H +HETATM14199 H2 HOH B1709 -19.952 -5.278 3.684 1.00 0.00 H +HETATM14200 H2 HOH B1709 45.706 27.575 -11.767 1.00 0.00 H +HETATM14201 O HOH B1710 0.133 -16.400 -4.808 1.00 0.00 O +HETATM14202 O HOH B1710 45.271 37.641 11.827 1.00 0.00 O +HETATM14203 H1 HOH B1710 0.294 -17.060 -5.482 1.00 0.00 H +HETATM14204 H1 HOH B1710 45.085 37.391 10.922 1.00 0.00 H +HETATM14205 H2 HOH B1710 0.997 -16.223 -4.434 1.00 0.00 H +HETATM14206 H2 HOH B1710 46.018 38.236 11.763 1.00 0.00 H +HETATM14207 O HOH B1711 3.520 -4.226 -11.331 1.00 0.00 O +HETATM14208 O HOH B1711 42.839 21.629 11.249 1.00 0.00 O +HETATM14209 H1 HOH B1711 2.691 -4.691 -11.450 1.00 0.00 H +HETATM14210 H1 HOH B1711 41.998 21.950 10.921 1.00 0.00 H +HETATM14211 H2 HOH B1711 3.898 -4.182 -12.209 1.00 0.00 H +HETATM14212 H2 HOH B1711 43.188 22.355 11.765 1.00 0.00 H +HETATM14213 O HOH B1712 -2.951 -14.227 0.581 1.00 0.00 O +HETATM14214 O HOH B1712 46.993 19.744 5.610 1.00 0.00 O +HETATM14215 H1 HOH B1712 -3.627 -13.732 0.118 1.00 0.00 H +HETATM14216 H1 HOH B1712 46.379 19.086 5.285 1.00 0.00 H +HETATM14217 H2 HOH B1712 -2.333 -14.486 -0.103 1.00 0.00 H +HETATM14218 H2 HOH B1712 46.841 19.769 6.555 1.00 0.00 H +HETATM14219 O HOH B1713 -19.966 -9.316 -12.097 1.00 0.00 O +HETATM14220 O HOH B1713 50.015 30.749 -12.094 1.00 0.00 O +HETATM14221 H1 HOH B1713 -20.672 -8.743 -11.798 1.00 0.00 H +HETATM14222 H1 HOH B1713 49.145 31.034 -12.373 1.00 0.00 H +HETATM14223 H2 HOH B1713 -19.248 -9.152 -11.485 1.00 0.00 H +HETATM14224 H2 HOH B1713 50.477 30.555 -12.909 1.00 0.00 H +HETATM14225 O HOH B1714 -6.423 -3.011 -1.849 1.00 0.00 O +HETATM14226 O HOH B1714 46.405 19.781 2.210 1.00 0.00 O +HETATM14227 H1 HOH B1714 -6.466 -3.947 -2.046 1.00 0.00 H +HETATM14228 H1 HOH B1714 47.338 19.974 2.116 1.00 0.00 H +HETATM14229 H2 HOH B1714 -5.554 -2.888 -1.465 1.00 0.00 H +HETATM14230 H2 HOH B1714 46.375 19.003 2.766 1.00 0.00 H +HETATM14231 O HOH B1715 1.109 -8.222 -3.739 1.00 0.00 O +HETATM14232 O HOH B1715 39.185 17.005 12.899 1.00 0.00 O +HETATM14233 H1 HOH B1715 0.748 -7.674 -3.042 1.00 0.00 H +HETATM14234 H1 HOH B1715 39.985 16.486 12.983 1.00 0.00 H +HETATM14235 H2 HOH B1715 1.908 -8.592 -3.364 1.00 0.00 H +HETATM14236 H2 HOH B1715 39.039 17.069 11.955 1.00 0.00 H +HETATM14237 O HOH B1716 2.866 -15.216 -5.084 1.00 0.00 O +HETATM14238 O HOH B1716 36.619 23.994 16.494 1.00 0.00 O +HETATM14239 H1 HOH B1716 3.019 -14.295 -4.871 1.00 0.00 H +HETATM14240 H1 HOH B1716 37.167 24.758 16.312 1.00 0.00 H +HETATM14241 H2 HOH B1716 3.189 -15.311 -5.980 1.00 0.00 H +HETATM14242 H2 HOH B1716 36.577 23.951 17.449 1.00 0.00 H +HETATM14243 O HOH B1717 -7.586 -1.765 -11.464 1.00 0.00 O +HETATM14244 O HOH B1717 46.974 23.008 15.739 1.00 0.00 O +HETATM14245 H1 HOH B1717 -7.650 -2.656 -11.808 1.00 0.00 H +HETATM14246 H1 HOH B1717 46.334 23.555 15.284 1.00 0.00 H +HETATM14247 H2 HOH B1717 -6.959 -1.330 -12.041 1.00 0.00 H +HETATM14248 H2 HOH B1717 47.532 22.661 15.043 1.00 0.00 H +HETATM14249 O HOH B1718 -1.113 -19.717 1.080 1.00 0.00 O +HETATM14250 O HOH B1718 52.591 26.428 9.485 1.00 0.00 O +HETATM14251 H1 HOH B1718 -0.668 -20.424 0.613 1.00 0.00 H +HETATM14252 H1 HOH B1718 52.435 27.351 9.686 1.00 0.00 H +HETATM14253 H2 HOH B1718 -0.423 -19.081 1.267 1.00 0.00 H +HETATM14254 H2 HOH B1718 53.491 26.402 9.161 1.00 0.00 H +HETATM14255 O HOH B1719 -15.858 -1.261 -8.451 1.00 0.00 O +HETATM14256 O HOH B1719 51.462 13.125 -11.652 1.00 0.00 O +HETATM14257 H1 HOH B1719 -15.927 -2.191 -8.235 1.00 0.00 H +HETATM14258 H1 HOH B1719 52.021 12.349 -11.690 1.00 0.00 H +HETATM14259 H2 HOH B1719 -16.498 -1.129 -9.150 1.00 0.00 H +HETATM14260 H2 HOH B1719 51.117 13.216 -12.540 1.00 0.00 H +HETATM14261 O HOH B1720 -23.457 -7.988 -9.632 1.00 0.00 O +HETATM14262 O HOH B1720 36.503 13.232 10.815 1.00 0.00 O +HETATM14263 H1 HOH B1720 -23.605 -7.326 -10.307 1.00 0.00 H +HETATM14264 H1 HOH B1720 36.184 12.355 10.604 1.00 0.00 H +HETATM14265 H2 HOH B1720 -24.127 -8.652 -9.796 1.00 0.00 H +HETATM14266 H2 HOH B1720 37.266 13.353 10.249 1.00 0.00 H +HETATM14267 O HOH B1721 -8.110 -14.523 -1.340 1.00 0.00 O +HETATM14268 O HOH B1721 49.521 29.534 4.105 1.00 0.00 O +HETATM14269 H1 HOH B1721 -7.216 -14.833 -1.200 1.00 0.00 H +HETATM14270 H1 HOH B1721 49.448 30.339 3.592 1.00 0.00 H +HETATM14271 H2 HOH B1721 -8.645 -15.316 -1.319 1.00 0.00 H +HETATM14272 H2 HOH B1721 50.333 29.128 3.800 1.00 0.00 H +HETATM14273 O HOH B1722 0.889 -17.664 2.005 1.00 0.00 O +HETATM14274 O HOH B1722 46.147 16.992 2.782 1.00 0.00 O +HETATM14275 H1 HOH B1722 1.788 -17.988 2.069 1.00 0.00 H +HETATM14276 H1 HOH B1722 46.172 16.138 3.214 1.00 0.00 H +HETATM14277 H2 HOH B1722 0.741 -17.551 1.066 1.00 0.00 H +HETATM14278 H2 HOH B1722 45.769 16.814 1.921 1.00 0.00 H +HETATM14279 O HOH B1723 1.665 -10.416 -0.724 1.00 0.00 O +HETATM14280 O HOH B1723 51.539 37.459 7.785 1.00 0.00 O +HETATM14281 H1 HOH B1723 1.981 -11.084 -0.115 1.00 0.00 H +HETATM14282 H1 HOH B1723 51.089 36.761 7.309 1.00 0.00 H +HETATM14283 H2 HOH B1723 0.728 -10.348 -0.540 1.00 0.00 H +HETATM14284 H2 HOH B1723 50.926 37.713 8.474 1.00 0.00 H +HETATM14285 O HOH B1724 -1.351 -11.752 -9.640 1.00 0.00 O +HETATM14286 O HOH B1724 51.186 14.003 12.970 1.00 0.00 O +HETATM14287 H1 HOH B1724 -1.157 -10.816 -9.695 1.00 0.00 H +HETATM14288 H1 HOH B1724 50.491 14.661 12.981 1.00 0.00 H +HETATM14289 H2 HOH B1724 -0.934 -12.036 -8.826 1.00 0.00 H +HETATM14290 H2 HOH B1724 51.419 13.915 12.046 1.00 0.00 H +HETATM14291 O HOH B1725 -5.975 -18.419 -8.638 1.00 0.00 O +HETATM14292 O HOH B1725 45.006 17.898 15.112 1.00 0.00 O +HETATM14293 H1 HOH B1725 -6.200 -19.154 -8.068 1.00 0.00 H +HETATM14294 H1 HOH B1725 44.430 17.991 14.353 1.00 0.00 H +HETATM14295 H2 HOH B1725 -5.019 -18.379 -8.611 1.00 0.00 H +HETATM14296 H2 HOH B1725 45.815 18.340 14.855 1.00 0.00 H +HETATM14297 O HOH B1726 3.617 -10.973 12.274 1.00 0.00 O +HETATM14298 O HOH B1726 43.575 16.911 6.591 1.00 0.00 O +HETATM14299 H1 HOH B1726 4.208 -10.922 13.025 1.00 0.00 H +HETATM14300 H1 HOH B1726 43.552 15.955 6.564 1.00 0.00 H +HETATM14301 H2 HOH B1726 3.104 -10.166 12.317 1.00 0.00 H +HETATM14302 H2 HOH B1726 44.415 17.120 7.001 1.00 0.00 H +HETATM14303 O HOH B1727 -4.462 -11.819 -3.079 1.00 0.00 O +HETATM14304 O HOH B1727 45.458 37.043 -7.744 1.00 0.00 O +HETATM14305 H1 HOH B1727 -4.462 -10.935 -3.446 1.00 0.00 H +HETATM14306 H1 HOH B1727 44.561 37.261 -7.998 1.00 0.00 H +HETATM14307 H2 HOH B1727 -3.758 -12.271 -3.542 1.00 0.00 H +HETATM14308 H2 HOH B1727 45.996 37.357 -8.471 1.00 0.00 H +HETATM14309 O HOH B1728 -2.029 -2.363 0.583 1.00 0.00 O +HETATM14310 O HOH B1728 46.780 32.721 7.638 1.00 0.00 O +HETATM14311 H1 HOH B1728 -1.893 -1.629 1.181 1.00 0.00 H +HETATM14312 H1 HOH B1728 46.813 31.773 7.761 1.00 0.00 H +HETATM14313 H2 HOH B1728 -2.876 -2.186 0.173 1.00 0.00 H +HETATM14314 H2 HOH B1728 46.149 32.849 6.929 1.00 0.00 H +HETATM14315 O HOH B1729 -23.393 -8.402 -6.679 1.00 0.00 O +HETATM14316 O HOH B1729 46.715 35.521 -5.820 1.00 0.00 O +HETATM14317 H1 HOH B1729 -23.566 -8.617 -7.596 1.00 0.00 H +HETATM14318 H1 HOH B1729 46.522 36.003 -5.017 1.00 0.00 H +HETATM14319 H2 HOH B1729 -23.534 -9.224 -6.209 1.00 0.00 H +HETATM14320 H2 HOH B1729 46.388 36.084 -6.522 1.00 0.00 H +HETATM14321 O HOH B1730 -5.827 -13.951 -4.199 1.00 0.00 O +HETATM14322 O HOH B1730 49.595 25.346 -7.354 1.00 0.00 O +HETATM14323 H1 HOH B1730 -5.685 -13.881 -5.143 1.00 0.00 H +HETATM14324 H1 HOH B1730 49.746 24.408 -7.468 1.00 0.00 H +HETATM14325 H2 HOH B1730 -5.513 -13.119 -3.846 1.00 0.00 H +HETATM14326 H2 HOH B1730 49.011 25.584 -8.074 1.00 0.00 H +HETATM14327 O HOH B1731 -6.789 -18.069 -1.446 1.00 0.00 O +HETATM14328 O HOH B1731 45.350 37.884 -4.529 1.00 0.00 O +HETATM14329 H1 HOH B1731 -6.836 -18.261 -0.509 1.00 0.00 H +HETATM14330 H1 HOH B1731 45.050 37.876 -5.437 1.00 0.00 H +HETATM14331 H2 HOH B1731 -6.930 -18.914 -1.871 1.00 0.00 H +HETATM14332 H2 HOH B1731 44.775 38.512 -4.092 1.00 0.00 H +HETATM14333 O HOH B1732 -1.284 -14.141 -10.859 1.00 0.00 O +HETATM14334 O HOH B1732 47.356 30.202 8.126 1.00 0.00 O +HETATM14335 H1 HOH B1732 -1.254 -13.223 -10.590 1.00 0.00 H +HETATM14336 H1 HOH B1732 47.249 29.329 7.749 1.00 0.00 H +HETATM14337 H2 HOH B1732 -1.795 -14.138 -11.668 1.00 0.00 H +HETATM14338 H2 HOH B1732 47.970 30.077 8.851 1.00 0.00 H +HETATM14339 O HOH B1733 -4.942 8.832 -12.276 1.00 0.00 O +HETATM14340 O HOH B1733 49.488 16.553 -10.675 1.00 0.00 O +HETATM14341 H1 HOH B1733 -3.985 8.824 -12.282 1.00 0.00 H +HETATM14342 H1 HOH B1733 48.696 17.016 -10.951 1.00 0.00 H +HETATM14343 H2 HOH B1733 -5.182 8.312 -11.509 1.00 0.00 H +HETATM14344 H2 HOH B1733 49.179 15.908 -10.039 1.00 0.00 H +HETATM14345 O HOH B1734 -1.279 -15.605 13.472 1.00 0.00 O +HETATM14346 O HOH B1734 40.628 39.334 5.099 1.00 0.00 O +HETATM14347 H1 HOH B1734 -0.579 -16.033 12.980 1.00 0.00 H +HETATM14348 H1 HOH B1734 40.762 39.483 6.035 1.00 0.00 H +HETATM14349 H2 HOH B1734 -1.916 -15.345 12.807 1.00 0.00 H +HETATM14350 H2 HOH B1734 40.243 40.150 4.779 1.00 0.00 H +HETATM14351 O HOH B1735 5.628 -16.874 -4.410 1.00 0.00 O +HETATM14352 O HOH B1735 46.134 29.681 -7.035 1.00 0.00 O +HETATM14353 H1 HOH B1735 4.916 -17.499 -4.273 1.00 0.00 H +HETATM14354 H1 HOH B1735 45.484 29.328 -7.642 1.00 0.00 H +HETATM14355 H2 HOH B1735 5.252 -16.026 -4.176 1.00 0.00 H +HETATM14356 H2 HOH B1735 45.623 30.192 -6.407 1.00 0.00 H +HETATM14357 O HOH B1736 -16.449 -19.257 -6.084 1.00 0.00 O +HETATM14358 O HOH B1736 48.719 14.940 -8.481 1.00 0.00 O +HETATM14359 H1 HOH B1736 -15.986 -18.782 -5.394 1.00 0.00 H +HETATM14360 H1 HOH B1736 49.311 14.931 -7.729 1.00 0.00 H +HETATM14361 H2 HOH B1736 -16.760 -18.574 -6.678 1.00 0.00 H +HETATM14362 H2 HOH B1736 48.026 14.322 -8.248 1.00 0.00 H +HETATM14363 O HOH B1737 1.691 -13.984 -10.272 1.00 0.00 O +HETATM14364 O HOH B1737 51.389 35.696 -8.399 1.00 0.00 O +HETATM14365 H1 HOH B1737 2.404 -13.710 -10.849 1.00 0.00 H +HETATM14366 H1 HOH B1737 51.269 34.914 -8.939 1.00 0.00 H +HETATM14367 H2 HOH B1737 1.104 -14.485 -10.838 1.00 0.00 H +HETATM14368 H2 HOH B1737 50.548 35.813 -7.956 1.00 0.00 H +HETATM14369 O HOH B1738 1.040 0.629 -11.613 1.00 0.00 O +HETATM14370 O HOH B1738 49.846 30.143 0.046 1.00 0.00 O +HETATM14371 H1 HOH B1738 1.128 0.814 -12.548 1.00 0.00 H +HETATM14372 H1 HOH B1738 50.089 31.030 -0.220 1.00 0.00 H +HETATM14373 H2 HOH B1738 1.852 0.179 -11.380 1.00 0.00 H +HETATM14374 H2 HOH B1738 50.673 29.733 0.300 1.00 0.00 H +HETATM14375 O HOH B1739 3.994 -14.719 6.156 1.00 0.00 O +HETATM14376 O HOH B1739 48.471 34.787 8.758 1.00 0.00 O +HETATM14377 H1 HOH B1739 4.432 -14.193 5.487 1.00 0.00 H +HETATM14378 H1 HOH B1739 48.116 34.068 8.235 1.00 0.00 H +HETATM14379 H2 HOH B1739 3.688 -15.496 5.688 1.00 0.00 H +HETATM14380 H2 HOH B1739 48.955 35.323 8.130 1.00 0.00 H +HETATM14381 O HOH B1740 -10.666 -19.378 15.649 1.00 0.00 O +HETATM14382 O HOH B1740 41.426 31.211 -6.380 1.00 0.00 O +HETATM14383 H1 HOH B1740 -11.563 -19.511 15.954 1.00 0.00 H +HETATM14384 H1 HOH B1740 42.082 31.594 -5.798 1.00 0.00 H +HETATM14385 H2 HOH B1740 -10.127 -19.494 16.432 1.00 0.00 H +HETATM14386 H2 HOH B1740 40.610 31.249 -5.881 1.00 0.00 H +HETATM14387 O HOH B1741 -3.430 -15.802 4.610 1.00 0.00 O +HETATM14388 O HOH B1741 49.934 38.596 -5.773 1.00 0.00 O +HETATM14389 H1 HOH B1741 -3.790 -16.280 3.863 1.00 0.00 H +HETATM14390 H1 HOH B1741 50.384 37.961 -5.217 1.00 0.00 H +HETATM14391 H2 HOH B1741 -2.848 -15.150 4.219 1.00 0.00 H +HETATM14392 H2 HOH B1741 49.595 38.078 -6.503 1.00 0.00 H +HETATM14393 O HOH B1742 -4.820 -6.731 16.175 1.00 0.00 O +HETATM14394 O HOH B1742 42.124 28.718 -10.765 1.00 0.00 O +HETATM14395 H1 HOH B1742 -4.751 -7.253 16.975 1.00 0.00 H +HETATM14396 H1 HOH B1742 41.532 29.333 -11.198 1.00 0.00 H +HETATM14397 H2 HOH B1742 -4.433 -7.282 15.495 1.00 0.00 H +HETATM14398 H2 HOH B1742 41.625 27.903 -10.710 1.00 0.00 H +HETATM14399 O HOH B1743 5.033 -10.409 -11.929 1.00 0.00 O +HETATM14400 O HOH B1743 41.480 37.202 16.794 1.00 0.00 O +HETATM14401 H1 HOH B1743 5.411 -10.569 -12.793 1.00 0.00 H +HETATM14402 H1 HOH B1743 40.884 37.365 16.062 1.00 0.00 H +HETATM14403 H2 HOH B1743 4.516 -11.194 -11.744 1.00 0.00 H +HETATM14404 H2 HOH B1743 40.990 36.623 17.378 1.00 0.00 H +HETATM14405 O HOH B1744 -21.769 -3.801 14.460 1.00 0.00 O +HETATM14406 O HOH B1744 52.065 28.881 8.098 1.00 0.00 O +HETATM14407 H1 HOH B1744 -22.003 -4.144 13.598 1.00 0.00 H +HETATM14408 H1 HOH B1744 52.132 28.170 7.461 1.00 0.00 H +HETATM14409 H2 HOH B1744 -20.837 -4.001 14.553 1.00 0.00 H +HETATM14410 H2 HOH B1744 51.322 29.404 7.797 1.00 0.00 H +HETATM14411 O HOH B1745 4.804 -9.808 9.340 1.00 0.00 O +HETATM14412 O HOH B1745 42.893 32.903 -9.753 1.00 0.00 O +HETATM14413 H1 HOH B1745 3.912 -9.598 9.063 1.00 0.00 H +HETATM14414 H1 HOH B1745 43.201 33.666 -10.241 1.00 0.00 H +HETATM14415 H2 HOH B1745 4.722 -10.024 10.269 1.00 0.00 H +HETATM14416 H2 HOH B1745 43.274 33.006 -8.881 1.00 0.00 H +HETATM14417 O HOH B1746 -23.396 -6.263 13.651 1.00 0.00 O +HETATM14418 O HOH B1746 46.004 33.292 3.973 1.00 0.00 O +HETATM14419 H1 HOH B1746 -23.094 -6.176 14.555 1.00 0.00 H +HETATM14420 H1 HOH B1746 45.256 33.021 4.505 1.00 0.00 H +HETATM14421 H2 HOH B1746 -22.628 -6.571 13.170 1.00 0.00 H +HETATM14422 H2 HOH B1746 46.142 32.565 3.365 1.00 0.00 H +HETATM14423 O HOH B1747 -0.259 -18.451 14.970 1.00 0.00 O +HETATM14424 O HOH B1747 51.073 34.915 0.869 1.00 0.00 O +HETATM14425 H1 HOH B1747 0.409 -18.756 14.356 1.00 0.00 H +HETATM14426 H1 HOH B1747 51.874 35.025 0.357 1.00 0.00 H +HETATM14427 H2 HOH B1747 0.034 -17.577 15.228 1.00 0.00 H +HETATM14428 H2 HOH B1747 50.709 34.082 0.569 1.00 0.00 H +HETATM14429 O HOH B1748 -2.608 -6.825 -10.761 1.00 0.00 O +HETATM14430 O HOH B1748 46.792 39.177 0.954 1.00 0.00 O +HETATM14431 H1 HOH B1748 -2.598 -6.479 -11.653 1.00 0.00 H +HETATM14432 H1 HOH B1748 47.588 38.836 1.362 1.00 0.00 H +HETATM14433 H2 HOH B1748 -3.416 -7.336 -10.711 1.00 0.00 H +HETATM14434 H2 HOH B1748 46.457 39.820 1.580 1.00 0.00 H +HETATM14435 O HOH B1749 -23.689 -15.705 13.435 1.00 0.00 O +HETATM14436 O HOH B1749 46.899 39.238 -12.391 1.00 0.00 O +HETATM14437 H1 HOH B1749 -23.550 -15.851 12.500 1.00 0.00 H +HETATM14438 H1 HOH B1749 46.772 38.915 -13.283 1.00 0.00 H +HETATM14439 H2 HOH B1749 -23.495 -14.777 13.565 1.00 0.00 H +HETATM14440 H2 HOH B1749 46.354 40.024 -12.341 1.00 0.00 H +HETATM14441 O HOH B1750 3.659 5.584 -12.944 1.00 0.00 O +HETATM14442 O HOH B1750 45.792 24.150 4.788 1.00 0.00 O +HETATM14443 H1 HOH B1750 3.280 6.198 -13.574 1.00 0.00 H +HETATM14444 H1 HOH B1750 45.334 23.313 4.708 1.00 0.00 H +HETATM14445 H2 HOH B1750 4.419 6.045 -12.589 1.00 0.00 H +HETATM14446 H2 HOH B1750 46.565 24.055 4.232 1.00 0.00 H +HETATM14447 O HOH B1751 -21.455 -9.930 9.775 1.00 0.00 O +HETATM14448 O HOH B1751 42.333 34.681 -6.121 1.00 0.00 O +HETATM14449 H1 HOH B1751 -22.046 -9.362 9.280 1.00 0.00 H +HETATM14450 H1 HOH B1751 42.942 34.198 -6.679 1.00 0.00 H +HETATM14451 H2 HOH B1751 -20.872 -9.326 10.235 1.00 0.00 H +HETATM14452 H2 HOH B1751 41.680 35.033 -6.726 1.00 0.00 H +HETATM14453 O HOH B1752 -3.178 -15.186 11.263 1.00 0.00 O +HETATM14454 O HOH B1752 42.541 35.870 -0.128 1.00 0.00 O +HETATM14455 H1 HOH B1752 -4.022 -14.922 11.628 1.00 0.00 H +HETATM14456 H1 HOH B1752 42.389 36.806 -0.000 1.00 0.00 H +HETATM14457 H2 HOH B1752 -3.116 -16.122 11.453 1.00 0.00 H +HETATM14458 H2 HOH B1752 43.489 35.768 -0.044 1.00 0.00 H +HETATM14459 O HOH B1753 2.172 -14.607 12.794 1.00 0.00 O +HETATM14460 O HOH B1753 45.597 35.319 -1.630 1.00 0.00 O +HETATM14461 H1 HOH B1753 1.449 -15.220 12.661 1.00 0.00 H +HETATM14462 H1 HOH B1753 45.689 36.018 -0.982 1.00 0.00 H +HETATM14463 H2 HOH B1753 2.951 -15.092 12.521 1.00 0.00 H +HETATM14464 H2 HOH B1753 45.159 35.737 -2.372 1.00 0.00 H +HETATM14465 O HOH B1754 -21.723 -13.114 10.185 1.00 0.00 O +HETATM14466 O HOH B1754 48.484 11.866 -3.537 1.00 0.00 O +HETATM14467 H1 HOH B1754 -21.456 -12.302 9.753 1.00 0.00 H +HETATM14468 H1 HOH B1754 49.262 11.370 -3.281 1.00 0.00 H +HETATM14469 H2 HOH B1754 -22.268 -13.562 9.537 1.00 0.00 H +HETATM14470 H2 HOH B1754 48.267 12.388 -2.765 1.00 0.00 H +HETATM14471 O HOH B1755 -1.939 4.285 -12.326 1.00 0.00 O +HETATM14472 O HOH B1755 46.534 32.086 -11.200 1.00 0.00 O +HETATM14473 H1 HOH B1755 -2.715 4.213 -11.770 1.00 0.00 H +HETATM14474 H1 HOH B1755 46.499 31.202 -11.566 1.00 0.00 H +HETATM14475 H2 HOH B1755 -1.866 3.429 -12.748 1.00 0.00 H +HETATM14476 H2 HOH B1755 46.062 32.627 -11.833 1.00 0.00 H +HETATM14477 O HOH B1756 2.637 -12.432 7.765 1.00 0.00 O +HETATM14478 O HOH B1756 51.481 33.697 -5.206 1.00 0.00 O +HETATM14479 H1 HOH B1756 2.792 -12.619 8.691 1.00 0.00 H +HETATM14480 H1 HOH B1756 51.542 33.587 -6.155 1.00 0.00 H +HETATM14481 H2 HOH B1756 1.803 -12.861 7.571 1.00 0.00 H +HETATM14482 H2 HOH B1756 52.385 33.824 -4.920 1.00 0.00 H +HETATM14483 O HOH B1757 -21.137 -1.488 11.646 1.00 0.00 O +HETATM14484 O HOH B1757 47.258 33.073 -1.920 1.00 0.00 O +HETATM14485 H1 HOH B1757 -21.762 -2.212 11.670 1.00 0.00 H +HETATM14486 H1 HOH B1757 47.542 33.067 -2.834 1.00 0.00 H +HETATM14487 H2 HOH B1757 -20.289 -1.895 11.823 1.00 0.00 H +HETATM14488 H2 HOH B1757 46.578 33.746 -1.884 1.00 0.00 H +HETATM14489 O HOH B1758 -19.189 -4.941 15.586 1.00 0.00 O +HETATM14490 O HOH B1758 36.620 9.809 12.592 1.00 0.00 O +HETATM14491 H1 HOH B1758 -19.122 -5.540 14.843 1.00 0.00 H +HETATM14492 H1 HOH B1758 37.405 9.880 12.049 1.00 0.00 H +HETATM14493 H2 HOH B1758 -18.281 -4.769 15.837 1.00 0.00 H +HETATM14494 H2 HOH B1758 36.870 10.203 13.428 1.00 0.00 H +HETATM14495 O HOH B1759 -4.815 -0.927 -8.353 1.00 0.00 O +HETATM14496 O HOH B1759 42.367 33.992 -3.160 1.00 0.00 O +HETATM14497 H1 HOH B1759 -4.544 -1.685 -8.870 1.00 0.00 H +HETATM14498 H1 HOH B1759 42.467 34.900 -2.875 1.00 0.00 H +HETATM14499 H2 HOH B1759 -4.800 -0.197 -8.972 1.00 0.00 H +HETATM14500 H2 HOH B1759 42.497 34.022 -4.108 1.00 0.00 H +HETATM14501 O HOH B1760 2.568 -9.615 -7.597 1.00 0.00 O +HETATM14502 O HOH B1760 46.061 11.258 2.577 1.00 0.00 O +HETATM14503 H1 HOH B1760 2.925 -8.750 -7.399 1.00 0.00 H +HETATM14504 H1 HOH B1760 46.227 11.286 3.520 1.00 0.00 H +HETATM14505 H2 HOH B1760 3.171 -9.981 -8.245 1.00 0.00 H +HETATM14506 H2 HOH B1760 46.336 12.118 2.260 1.00 0.00 H +HETATM14507 O HOH B1761 -2.185 -12.837 10.089 1.00 0.00 O +HETATM14508 O HOH B1761 46.937 29.034 12.195 1.00 0.00 O +HETATM14509 H1 HOH B1761 -1.739 -12.956 9.251 1.00 0.00 H +HETATM14510 H1 HOH B1761 47.668 29.145 11.587 1.00 0.00 H +HETATM14511 H2 HOH B1761 -2.387 -13.726 10.382 1.00 0.00 H +HETATM14512 H2 HOH B1761 47.108 29.666 12.893 1.00 0.00 H +HETATM14513 O HOH B1762 -22.658 -15.438 -8.918 1.00 0.00 O +HETATM14514 O HOH B1762 51.065 33.068 6.864 1.00 0.00 O +HETATM14515 H1 HOH B1762 -22.979 -15.855 -9.718 1.00 0.00 H +HETATM14516 H1 HOH B1762 51.634 32.926 6.108 1.00 0.00 H +HETATM14517 H2 HOH B1762 -23.286 -15.697 -8.244 1.00 0.00 H +HETATM14518 H2 HOH B1762 50.629 32.227 6.998 1.00 0.00 H +HETATM14519 O HOH B1763 2.340 8.708 -11.921 1.00 0.00 O +HETATM14520 O HOH B1763 42.690 31.264 -3.868 1.00 0.00 O +HETATM14521 H1 HOH B1763 3.160 8.357 -11.574 1.00 0.00 H +HETATM14522 H1 HOH B1763 42.891 32.026 -3.324 1.00 0.00 H +HETATM14523 H2 HOH B1763 1.960 9.197 -11.191 1.00 0.00 H +HETATM14524 H2 HOH B1763 42.177 30.691 -3.298 1.00 0.00 H +HETATM14525 O HOH B1764 -18.210 1.345 12.234 1.00 0.00 O +HETATM14526 O HOH B1764 48.112 35.834 16.089 1.00 0.00 O +HETATM14527 H1 HOH B1764 -17.749 2.123 11.921 1.00 0.00 H +HETATM14528 H1 HOH B1764 47.787 35.790 16.988 1.00 0.00 H +HETATM14529 H2 HOH B1764 -17.571 0.637 12.148 1.00 0.00 H +HETATM14530 H2 HOH B1764 47.329 35.976 15.557 1.00 0.00 H +HETATM14531 O HOH B1765 -0.196 -1.677 -11.379 1.00 0.00 O +HETATM14532 O HOH B1765 47.694 38.701 -3.441 1.00 0.00 O +HETATM14533 H1 HOH B1765 0.162 -0.812 -11.580 1.00 0.00 H +HETATM14534 H1 HOH B1765 46.856 38.353 -3.747 1.00 0.00 H +HETATM14535 H2 HOH B1765 0.456 -2.079 -10.804 1.00 0.00 H +HETATM14536 H2 HOH B1765 48.149 38.967 -4.240 1.00 0.00 H +HETATM14537 O HOH B1766 3.517 -17.247 -12.356 1.00 0.00 O +HETATM14538 O HOH B1766 46.898 35.909 3.381 1.00 0.00 O +HETATM14539 H1 HOH B1766 2.767 -17.820 -12.195 1.00 0.00 H +HETATM14540 H1 HOH B1766 47.522 35.839 2.659 1.00 0.00 H +HETATM14541 H2 HOH B1766 3.199 -16.370 -12.145 1.00 0.00 H +HETATM14542 H2 HOH B1766 46.898 35.040 3.784 1.00 0.00 H +HETATM14543 O HOH B1767 -6.783 -14.241 8.720 1.00 0.00 O +HETATM14544 O HOH B1767 46.494 28.286 -10.381 1.00 0.00 O +HETATM14545 H1 HOH B1767 -6.445 -15.135 8.770 1.00 0.00 H +HETATM14546 H1 HOH B1767 46.300 29.218 -10.276 1.00 0.00 H +HETATM14547 H2 HOH B1767 -6.132 -13.766 8.203 1.00 0.00 H +HETATM14548 H2 HOH B1767 47.190 28.113 -9.746 1.00 0.00 H +HETATM14549 O HOH B1768 -5.739 -16.393 14.554 1.00 0.00 O +HETATM14550 O HOH B1768 49.272 10.257 -11.298 1.00 0.00 O +HETATM14551 H1 HOH B1768 -4.926 -16.891 14.469 1.00 0.00 H +HETATM14552 H1 HOH B1768 48.491 10.034 -11.804 1.00 0.00 H +HETATM14553 H2 HOH B1768 -5.786 -16.166 15.483 1.00 0.00 H +HETATM14554 H2 HOH B1768 49.277 11.214 -11.272 1.00 0.00 H +HETATM14555 O HOH B1769 -4.304 -13.584 7.532 1.00 0.00 O +HETATM14556 O HOH B1769 45.049 31.269 -5.171 1.00 0.00 O +HETATM14557 H1 HOH B1769 -3.961 -14.446 7.297 1.00 0.00 H +HETATM14558 H1 HOH B1769 44.445 31.296 -4.429 1.00 0.00 H +HETATM14559 H2 HOH B1769 -3.525 -13.049 7.684 1.00 0.00 H +HETATM14560 H2 HOH B1769 45.839 31.707 -4.853 1.00 0.00 H +HETATM14561 O HOH B1770 5.042 -17.020 2.927 1.00 0.00 O +HETATM14562 O HOH B1770 45.434 25.690 8.649 1.00 0.00 O +HETATM14563 H1 HOH B1770 4.865 -17.801 3.452 1.00 0.00 H +HETATM14564 H1 HOH B1770 44.524 25.965 8.757 1.00 0.00 H +HETATM14565 H2 HOH B1770 4.535 -16.327 3.351 1.00 0.00 H +HETATM14566 H2 HOH B1770 45.377 24.781 8.355 1.00 0.00 H +HETATM14567 O HOH B1771 -6.492 -12.561 10.977 1.00 0.00 O +HETATM14568 O HOH B1771 43.869 29.539 12.118 1.00 0.00 O +HETATM14569 H1 HOH B1771 -6.614 -13.510 10.947 1.00 0.00 H +HETATM14570 H1 HOH B1771 43.676 28.999 12.885 1.00 0.00 H +HETATM14571 H2 HOH B1771 -7.356 -12.215 11.203 1.00 0.00 H +HETATM14572 H2 HOH B1771 44.824 29.538 12.058 1.00 0.00 H +HETATM14573 O HOH B1772 5.478 -17.592 15.563 1.00 0.00 O +HETATM14574 O HOH B1772 48.579 11.119 -0.610 1.00 0.00 O +HETATM14575 H1 HOH B1772 4.940 -17.262 16.282 1.00 0.00 H +HETATM14576 H1 HOH B1772 49.202 10.419 -0.413 1.00 0.00 H +HETATM14577 H2 HOH B1772 5.348 -16.960 14.856 1.00 0.00 H +HETATM14578 H2 HOH B1772 47.735 10.778 -0.315 1.00 0.00 H +HETATM14579 O HOH B1773 -0.371 -15.479 -8.074 1.00 0.00 O +HETATM14580 O HOH B1773 48.902 35.835 -7.581 1.00 0.00 O +HETATM14581 H1 HOH B1773 -0.487 -15.663 -9.006 1.00 0.00 H +HETATM14582 H1 HOH B1773 48.706 35.669 -6.659 1.00 0.00 H +HETATM14583 H2 HOH B1773 -0.124 -16.321 -7.692 1.00 0.00 H +HETATM14584 H2 HOH B1773 48.141 35.498 -8.053 1.00 0.00 H +HETATM14585 O HOH B1774 4.326 -15.205 10.828 1.00 0.00 O +HETATM14586 O HOH B1774 49.596 33.010 -0.394 1.00 0.00 O +HETATM14587 H1 HOH B1774 4.857 -14.521 11.237 1.00 0.00 H +HETATM14588 H1 HOH B1774 48.689 32.932 -0.692 1.00 0.00 H +HETATM14589 H2 HOH B1774 4.899 -15.971 10.803 1.00 0.00 H +HETATM14590 H2 HOH B1774 50.103 33.126 -1.197 1.00 0.00 H +HETATM14591 O HOH B1775 -21.855 -16.395 15.849 1.00 0.00 O +HETATM14592 O HOH B1775 43.594 33.015 11.455 1.00 0.00 O +HETATM14593 H1 HOH B1775 -22.032 -15.456 15.892 1.00 0.00 H +HETATM14594 H1 HOH B1775 44.259 32.515 10.982 1.00 0.00 H +HETATM14595 H2 HOH B1775 -22.367 -16.703 15.101 1.00 0.00 H +HETATM14596 H2 HOH B1775 43.583 33.869 11.021 1.00 0.00 H +HETATM14597 O HOH B1776 -14.482 -8.380 4.034 1.00 0.00 O +HETATM14598 O HOH B1776 42.828 11.999 6.652 1.00 0.00 O +HETATM14599 H1 HOH B1776 -14.171 -8.962 4.727 1.00 0.00 H +HETATM14600 H1 HOH B1776 43.380 11.233 6.495 1.00 0.00 H +HETATM14601 H2 HOH B1776 -14.249 -8.830 3.221 1.00 0.00 H +HETATM14602 H2 HOH B1776 42.077 11.658 7.139 1.00 0.00 H +HETATM14603 O HOH B1777 -22.118 -4.224 11.567 1.00 0.00 O +HETATM14604 O HOH B1777 52.294 22.097 -11.948 1.00 0.00 O +HETATM14605 H1 HOH B1777 -22.879 -4.717 11.262 1.00 0.00 H +HETATM14606 H1 HOH B1777 51.772 22.852 -12.221 1.00 0.00 H +HETATM14607 H2 HOH B1777 -21.365 -4.734 11.268 1.00 0.00 H +HETATM14608 H2 HOH B1777 51.860 21.779 -11.156 1.00 0.00 H +HETATM14609 O HOH B1778 -4.369 -10.982 10.264 1.00 0.00 O +HETATM14610 O HOH B1778 47.072 25.678 10.799 1.00 0.00 O +HETATM14611 H1 HOH B1778 -3.571 -11.510 10.311 1.00 0.00 H +HETATM14612 H1 HOH B1778 47.716 26.203 10.323 1.00 0.00 H +HETATM14613 H2 HOH B1778 -5.068 -11.581 10.528 1.00 0.00 H +HETATM14614 H2 HOH B1778 46.414 25.452 10.142 1.00 0.00 H +HETATM14615 O HOH B1779 -0.766 -7.465 1.048 1.00 0.00 O +HETATM14616 O HOH B1779 50.129 22.666 -7.273 1.00 0.00 O +HETATM14617 H1 HOH B1779 -1.065 -7.558 0.144 1.00 0.00 H +HETATM14618 H1 HOH B1779 50.001 22.488 -6.341 1.00 0.00 H +HETATM14619 H2 HOH B1779 -0.506 -6.547 1.122 1.00 0.00 H +HETATM14620 H2 HOH B1779 49.246 22.655 -7.643 1.00 0.00 H +HETATM14621 O HOH B1780 -1.275 -13.092 7.587 1.00 0.00 O +HETATM14622 O HOH B1780 46.524 29.564 -3.208 1.00 0.00 O +HETATM14623 H1 HOH B1780 -0.800 -12.396 7.133 1.00 0.00 H +HETATM14624 H1 HOH B1780 45.732 29.621 -2.674 1.00 0.00 H +HETATM14625 H2 HOH B1780 -0.789 -13.890 7.377 1.00 0.00 H +HETATM14626 H2 HOH B1780 47.238 29.747 -2.597 1.00 0.00 H +HETATM14627 O HOH B1781 -24.251 -13.012 11.891 1.00 0.00 O +HETATM14628 O HOH B1781 42.397 38.287 1.088 1.00 0.00 O +HETATM14629 H1 HOH B1781 -23.371 -12.878 11.537 1.00 0.00 H +HETATM14630 H1 HOH B1781 42.988 39.020 1.262 1.00 0.00 H +HETATM14631 H2 HOH B1781 -24.694 -12.174 11.756 1.00 0.00 H +HETATM14632 H2 HOH B1781 41.592 38.512 1.554 1.00 0.00 H +HETATM14633 O HOH B1782 -3.089 -15.973 -2.908 1.00 0.00 O +HETATM14634 O HOH B1782 45.398 32.415 13.535 1.00 0.00 O +HETATM14635 H1 HOH B1782 -2.201 -15.755 -2.625 1.00 0.00 H +HETATM14636 H1 HOH B1782 44.911 32.453 12.711 1.00 0.00 H +HETATM14637 H2 HOH B1782 -3.415 -15.169 -3.314 1.00 0.00 H +HETATM14638 H2 HOH B1782 45.361 33.308 13.877 1.00 0.00 H +HETATM14639 O HOH B1783 -19.094 -8.630 -5.597 1.00 0.00 O +HETATM14640 O HOH B1783 47.741 28.163 -5.408 1.00 0.00 O +HETATM14641 H1 HOH B1783 -19.527 -9.263 -5.023 1.00 0.00 H +HETATM14642 H1 HOH B1783 47.373 28.391 -4.554 1.00 0.00 H +HETATM14643 H2 HOH B1783 -18.797 -7.937 -5.008 1.00 0.00 H +HETATM14644 H2 HOH B1783 47.193 28.632 -6.038 1.00 0.00 H +HETATM14645 O HOH B1784 -18.320 -14.147 -0.155 1.00 0.00 O +HETATM14646 O HOH B1784 46.830 38.577 -9.676 1.00 0.00 O +HETATM14647 H1 HOH B1784 -17.610 -14.260 -0.787 1.00 0.00 H +HETATM14648 H1 HOH B1784 46.840 39.408 -9.200 1.00 0.00 H +HETATM14649 H2 HOH B1784 -18.392 -13.200 -0.041 1.00 0.00 H +HETATM14650 H2 HOH B1784 47.233 38.780 -10.521 1.00 0.00 H +HETATM14651 O HOH B1785 -23.863 -10.420 0.753 1.00 0.00 O +HETATM14652 O HOH B1785 45.839 38.248 -1.183 1.00 0.00 O +HETATM14653 H1 HOH B1785 -24.545 -10.405 1.425 1.00 0.00 H +HETATM14654 H1 HOH B1785 46.636 38.110 -1.695 1.00 0.00 H +HETATM14655 H2 HOH B1785 -24.147 -11.097 0.138 1.00 0.00 H +HETATM14656 H2 HOH B1785 46.151 38.418 -0.294 1.00 0.00 H +HETATM14657 O HOH B1786 -21.235 -4.277 4.297 1.00 0.00 O +HETATM14658 O HOH B1786 53.016 32.178 14.281 1.00 0.00 O +HETATM14659 H1 HOH B1786 -21.084 -3.450 4.754 1.00 0.00 H +HETATM14660 H1 HOH B1786 53.267 32.687 15.052 1.00 0.00 H +HETATM14661 H2 HOH B1786 -22.048 -4.138 3.811 1.00 0.00 H +HETATM14662 H2 HOH B1786 53.749 32.285 13.674 1.00 0.00 H +HETATM14663 O HOH B1787 -0.258 -16.470 7.978 1.00 0.00 O +HETATM14664 O HOH B1787 48.908 31.866 2.467 1.00 0.00 O +HETATM14665 H1 HOH B1787 0.216 -15.710 7.639 1.00 0.00 H +HETATM14666 H1 HOH B1787 47.956 31.773 2.492 1.00 0.00 H +HETATM14667 H2 HOH B1787 0.170 -16.667 8.811 1.00 0.00 H +HETATM14668 H2 HOH B1787 49.148 31.640 1.569 1.00 0.00 H +HETATM14669 O HOH B1788 -24.498 -10.958 14.305 1.00 0.00 O +HETATM14670 O HOH B1788 48.584 31.180 -6.781 1.00 0.00 O +HETATM14671 H1 HOH B1788 -23.932 -10.689 13.581 1.00 0.00 H +HETATM14672 H1 HOH B1788 49.114 31.620 -7.446 1.00 0.00 H +HETATM14673 H2 HOH B1788 -23.919 -11.437 14.898 1.00 0.00 H +HETATM14674 H2 HOH B1788 48.031 30.575 -7.276 1.00 0.00 H +HETATM14675 O HOH B1789 -10.630 -13.733 2.494 1.00 0.00 O +HETATM14676 O HOH B1789 52.640 33.412 -13.046 1.00 0.00 O +HETATM14677 H1 HOH B1789 -10.127 -13.338 1.782 1.00 0.00 H +HETATM14678 H1 HOH B1789 53.095 34.182 -12.705 1.00 0.00 H +HETATM14679 H2 HOH B1789 -10.944 -12.988 3.007 1.00 0.00 H +HETATM14680 H2 HOH B1789 51.769 33.732 -13.282 1.00 0.00 H +HETATM14681 O HOH B1790 -20.458 -5.870 6.951 1.00 0.00 O +HETATM14682 O HOH B1790 42.823 32.289 14.968 1.00 0.00 O +HETATM14683 H1 HOH B1790 -21.048 -5.140 7.136 1.00 0.00 H +HETATM14684 H1 HOH B1790 42.236 32.179 14.220 1.00 0.00 H +HETATM14685 H2 HOH B1790 -20.502 -5.979 6.001 1.00 0.00 H +HETATM14686 H2 HOH B1790 43.702 32.214 14.595 1.00 0.00 H +HETATM14687 O HOH B1791 -5.019 -11.091 6.820 1.00 0.00 O +HETATM14688 O HOH B1791 50.968 30.667 14.989 1.00 0.00 O +HETATM14689 H1 HOH B1791 -5.402 -10.288 7.173 1.00 0.00 H +HETATM14690 H1 HOH B1791 50.336 31.343 14.747 1.00 0.00 H +HETATM14691 H2 HOH B1791 -5.260 -11.770 7.451 1.00 0.00 H +HETATM14692 H2 HOH B1791 51.808 30.998 14.669 1.00 0.00 H +HETATM14693 O HOH B1792 -7.156 -17.944 1.118 1.00 0.00 O +HETATM14694 O HOH B1792 44.324 14.750 13.074 1.00 0.00 O +HETATM14695 H1 HOH B1792 -6.915 -18.502 1.858 1.00 0.00 H +HETATM14696 H1 HOH B1792 44.194 14.649 14.017 1.00 0.00 H +HETATM14697 H2 HOH B1792 -7.376 -17.101 1.515 1.00 0.00 H +HETATM14698 H2 HOH B1792 43.595 15.301 12.788 1.00 0.00 H +HETATM14699 O HOH B1793 -18.911 -5.869 12.992 1.00 0.00 O +HETATM14700 O HOH B1793 40.683 10.814 14.472 1.00 0.00 O +HETATM14701 H1 HOH B1793 -19.521 -6.504 12.615 1.00 0.00 H +HETATM14702 H1 HOH B1793 40.865 11.623 13.995 1.00 0.00 H +HETATM14703 H2 HOH B1793 -18.104 -6.364 13.129 1.00 0.00 H +HETATM14704 H2 HOH B1793 40.552 10.157 13.788 1.00 0.00 H +HETATM14705 O HOH B1794 -18.196 -16.540 10.716 1.00 0.00 O +HETATM14706 O HOH B1794 48.244 31.863 11.382 1.00 0.00 O +HETATM14707 H1 HOH B1794 -17.340 -16.752 11.089 1.00 0.00 H +HETATM14708 H1 HOH B1794 48.341 31.584 12.293 1.00 0.00 H +HETATM14709 H2 HOH B1794 -18.745 -16.341 11.474 1.00 0.00 H +HETATM14710 H2 HOH B1794 48.768 31.237 10.882 1.00 0.00 H +HETATM14711 O HOH B1795 -23.721 -6.062 10.380 1.00 0.00 O +HETATM14712 O HOH B1795 44.904 36.277 1.558 1.00 0.00 O +HETATM14713 H1 HOH B1795 -24.660 -6.238 10.436 1.00 0.00 H +HETATM14714 H1 HOH B1795 45.359 36.071 2.374 1.00 0.00 H +HETATM14715 H2 HOH B1795 -23.391 -6.715 9.763 1.00 0.00 H +HETATM14716 H2 HOH B1795 44.737 37.219 1.607 1.00 0.00 H +HETATM14717 O HOH B1796 -22.318 -7.681 8.527 1.00 0.00 O +HETATM14718 O HOH B1796 51.884 33.263 9.313 1.00 0.00 O +HETATM14719 H1 HOH B1796 -21.594 -7.137 8.218 1.00 0.00 H +HETATM14720 H1 HOH B1796 51.533 33.367 8.429 1.00 0.00 H +HETATM14721 H2 HOH B1796 -23.053 -7.447 7.961 1.00 0.00 H +HETATM14722 H2 HOH B1796 51.124 33.370 9.887 1.00 0.00 H +HETATM14723 O HOH B1797 3.102 -11.890 -5.768 1.00 0.00 O +HETATM14724 O HOH B1797 42.623 25.809 7.589 1.00 0.00 O +HETATM14725 H1 HOH B1797 2.707 -11.130 -6.196 1.00 0.00 H +HETATM14726 H1 HOH B1797 42.049 25.551 8.311 1.00 0.00 H +HETATM14727 H2 HOH B1797 3.081 -12.577 -6.434 1.00 0.00 H +HETATM14728 H2 HOH B1797 42.622 26.766 7.613 1.00 0.00 H +HETATM14729 O HOH B1798 -19.733 -11.980 -12.784 1.00 0.00 O +HETATM14730 O HOH B1798 52.039 37.745 2.895 1.00 0.00 O +HETATM14731 H1 HOH B1798 -19.822 -11.044 -12.605 1.00 0.00 H +HETATM14732 H1 HOH B1798 52.421 38.267 3.599 1.00 0.00 H +HETATM14733 H2 HOH B1798 -18.792 -12.146 -12.729 1.00 0.00 H +HETATM14734 H2 HOH B1798 52.610 37.902 2.142 1.00 0.00 H +HETATM14735 O HOH B1799 -20.793 -14.892 1.578 1.00 0.00 O +HETATM14736 O HOH B1799 49.770 33.973 10.939 1.00 0.00 O +HETATM14737 H1 HOH B1799 -20.085 -14.439 1.119 1.00 0.00 H +HETATM14738 H1 HOH B1799 49.259 33.192 11.149 1.00 0.00 H +HETATM14739 H2 HOH B1799 -21.525 -14.275 1.559 1.00 0.00 H +HETATM14740 H2 HOH B1799 49.210 34.474 10.346 1.00 0.00 H +HETATM14741 O HOH B1800 -10.004 -11.591 7.346 1.00 0.00 O +HETATM14742 O HOH B1800 49.166 26.811 9.201 1.00 0.00 O +HETATM14743 H1 HOH B1800 -9.945 -10.639 7.423 1.00 0.00 H +HETATM14744 H1 HOH B1800 49.729 26.201 9.678 1.00 0.00 H +HETATM14745 H2 HOH B1800 -9.974 -11.758 6.404 1.00 0.00 H +HETATM14746 H2 HOH B1800 49.057 26.412 8.338 1.00 0.00 H +HETATM14747 O HOH B1801 -21.938 9.262 8.177 1.00 0.00 O +HETATM14748 O HOH B1801 49.111 29.294 10.379 1.00 0.00 O +HETATM14749 H1 HOH B1801 -22.605 8.577 8.159 1.00 0.00 H +HETATM14750 H1 HOH B1801 49.230 28.485 9.881 1.00 0.00 H +HETATM14751 H2 HOH B1801 -22.228 9.897 7.522 1.00 0.00 H +HETATM14752 H2 HOH B1801 49.824 29.291 11.017 1.00 0.00 H +HETATM14753 O HOH B1802 -22.662 -15.627 4.217 1.00 0.00 O +HETATM14754 O HOH B1802 41.146 30.678 -12.511 1.00 0.00 O +HETATM14755 H1 HOH B1802 -23.104 -16.073 3.494 1.00 0.00 H +HETATM14756 H1 HOH B1802 40.241 30.717 -12.821 1.00 0.00 H +HETATM14757 H2 HOH B1802 -23.291 -14.969 4.513 1.00 0.00 H +HETATM14758 H2 HOH B1802 41.497 31.551 -12.685 1.00 0.00 H +HETATM14759 O HOH B1803 -20.586 -17.047 -7.604 1.00 0.00 O +HETATM14760 O HOH B1803 50.326 35.598 6.498 1.00 0.00 O +HETATM14761 H1 HOH B1803 -19.632 -16.970 -7.571 1.00 0.00 H +HETATM14762 H1 HOH B1803 50.456 35.608 5.549 1.00 0.00 H +HETATM14763 H2 HOH B1803 -20.869 -16.302 -8.134 1.00 0.00 H +HETATM14764 H2 HOH B1803 50.265 34.670 6.722 1.00 0.00 H +HETATM14765 O HOH B1804 -5.856 5.515 -12.428 1.00 0.00 O +HETATM14766 O HOH B1804 47.286 39.302 11.978 1.00 0.00 O +HETATM14767 H1 HOH B1804 -5.759 6.417 -12.122 1.00 0.00 H +HETATM14768 H1 HOH B1804 47.148 40.090 12.504 1.00 0.00 H +HETATM14769 H2 HOH B1804 -5.175 5.414 -13.094 1.00 0.00 H +HETATM14770 H2 HOH B1804 48.222 39.119 12.061 1.00 0.00 H +HETATM14771 O HOH B1805 -0.052 -4.868 0.288 1.00 0.00 O +HETATM14772 O HOH B1805 44.088 12.368 11.784 1.00 0.00 O +HETATM14773 H1 HOH B1805 -0.634 -4.139 0.075 1.00 0.00 H +HETATM14774 H1 HOH B1805 43.720 11.626 12.263 1.00 0.00 H +HETATM14775 H2 HOH B1805 0.510 -4.530 0.986 1.00 0.00 H +HETATM14776 H2 HOH B1805 44.097 13.083 12.420 1.00 0.00 H +HETATM14777 O HOH B1806 -1.825 -4.609 -8.857 1.00 0.00 O +HETATM14778 O HOH B1806 39.198 30.787 14.786 1.00 0.00 O +HETATM14779 H1 HOH B1806 -2.483 -4.098 -9.329 1.00 0.00 H +HETATM14780 H1 HOH B1806 38.324 30.674 14.413 1.00 0.00 H +HETATM14781 H2 HOH B1806 -1.882 -5.485 -9.238 1.00 0.00 H +HETATM14782 H2 HOH B1806 39.792 30.475 14.105 1.00 0.00 H +HETATM14783 O HOH B1807 -4.818 -20.127 4.092 1.00 0.00 O +HETATM14784 O HOH B1807 47.326 29.893 16.628 1.00 0.00 O +HETATM14785 H1 HOH B1807 -4.520 -19.837 3.230 1.00 0.00 H +HETATM14786 H1 HOH B1807 46.438 29.713 16.319 1.00 0.00 H +HETATM14787 H2 HOH B1807 -5.692 -19.749 4.184 1.00 0.00 H +HETATM14788 H2 HOH B1807 47.637 29.055 16.968 1.00 0.00 H +HETATM14789 O HOH B1808 -2.401 9.545 -8.855 1.00 0.00 O +HETATM14790 O HOH B1808 46.265 30.889 2.603 1.00 0.00 O +HETATM14791 H1 HOH B1808 -2.880 10.367 -8.759 1.00 0.00 H +HETATM14792 H1 HOH B1808 46.679 30.140 3.031 1.00 0.00 H +HETATM14793 H2 HOH B1808 -2.079 9.350 -7.975 1.00 0.00 H +HETATM14794 H2 HOH B1808 46.517 30.810 1.683 1.00 0.00 H +HETATM14795 O HOH B1809 -8.135 -17.593 -6.109 1.00 0.00 O +HETATM14796 O HOH B1809 43.429 27.421 13.821 1.00 0.00 O +HETATM14797 H1 HOH B1809 -7.874 -18.469 -6.392 1.00 0.00 H +HETATM14798 H1 HOH B1809 43.579 27.907 14.632 1.00 0.00 H +HETATM14799 H2 HOH B1809 -7.315 -17.166 -5.863 1.00 0.00 H +HETATM14800 H2 HOH B1809 44.299 27.127 13.552 1.00 0.00 H +HETATM14801 O HOH B1810 -6.517 -16.537 -4.322 1.00 0.00 O +HETATM14802 O HOH B1810 50.322 37.415 16.309 1.00 0.00 O +HETATM14803 H1 HOH B1810 -6.350 -15.607 -4.166 1.00 0.00 H +HETATM14804 H1 HOH B1810 49.424 37.175 16.536 1.00 0.00 H +HETATM14805 H2 HOH B1810 -6.677 -16.902 -3.452 1.00 0.00 H +HETATM14806 H2 HOH B1810 50.231 38.007 15.562 1.00 0.00 H +HETATM14807 O HOH B1811 -4.043 3.922 -10.321 1.00 0.00 O +HETATM14808 O HOH B1811 50.230 38.618 10.365 1.00 0.00 O +HETATM14809 H1 HOH B1811 -4.767 4.411 -10.710 1.00 0.00 H +HETATM14810 H1 HOH B1811 50.777 38.177 11.016 1.00 0.00 H +HETATM14811 H2 HOH B1811 -4.122 4.084 -9.381 1.00 0.00 H +HETATM14812 H2 HOH B1811 50.277 39.544 10.600 1.00 0.00 H +HETATM14813 O HOH B1812 -2.673 -20.174 6.261 1.00 0.00 O +HETATM14814 O HOH B1812 43.640 35.427 15.964 1.00 0.00 O +HETATM14815 H1 HOH B1812 -2.061 -20.388 5.556 1.00 0.00 H +HETATM14816 H1 HOH B1812 42.975 35.812 16.535 1.00 0.00 H +HETATM14817 H2 HOH B1812 -3.416 -19.765 5.817 1.00 0.00 H +HETATM14818 H2 HOH B1812 43.197 35.310 15.124 1.00 0.00 H +HETATM14819 O HOH B1813 2.777 1.229 -5.019 1.00 0.00 O +HETATM14820 O HOH B1813 52.011 34.842 3.378 1.00 0.00 O +HETATM14821 H1 HOH B1813 2.645 1.813 -4.272 1.00 0.00 H +HETATM14822 H1 HOH B1813 51.609 34.793 2.511 1.00 0.00 H +HETATM14823 H2 HOH B1813 1.994 0.679 -5.036 1.00 0.00 H +HETATM14824 H2 HOH B1813 52.322 35.744 3.448 1.00 0.00 H +HETATM14825 O HOH B1814 -3.258 -18.075 -8.406 1.00 0.00 O +HETATM14826 O HOH B1814 44.361 35.100 -10.361 1.00 0.00 O +HETATM14827 H1 HOH B1814 -3.261 -17.526 -7.621 1.00 0.00 H +HETATM14828 H1 HOH B1814 45.081 35.170 -10.987 1.00 0.00 H +HETATM14829 H2 HOH B1814 -2.811 -17.546 -9.067 1.00 0.00 H +HETATM14830 H2 HOH B1814 43.921 35.949 -10.406 1.00 0.00 H +HETATM14831 O HOH B1815 -2.364 -10.046 3.075 1.00 0.00 O +HETATM14832 O HOH B1815 41.114 26.842 12.314 1.00 0.00 O +HETATM14833 H1 HOH B1815 -2.389 -9.867 2.134 1.00 0.00 H +HETATM14834 H1 HOH B1815 41.005 25.935 12.602 1.00 0.00 H +HETATM14835 H2 HOH B1815 -1.484 -10.391 3.230 1.00 0.00 H +HETATM14836 H2 HOH B1815 41.972 27.099 12.652 1.00 0.00 H +HETATM14837 O HOH B1816 -7.763 -2.095 0.210 1.00 0.00 O +HETATM14838 O HOH B1816 45.547 13.368 8.679 1.00 0.00 O +HETATM14839 H1 HOH B1816 -7.643 -2.685 -0.534 1.00 0.00 H +HETATM14840 H1 HOH B1816 44.743 13.275 9.190 1.00 0.00 H +HETATM14841 H2 HOH B1816 -6.925 -1.642 0.294 1.00 0.00 H +HETATM14842 H2 HOH B1816 46.137 12.704 9.035 1.00 0.00 H +HETATM14843 O HOH B1817 3.492 -2.754 -3.784 1.00 0.00 O +HETATM14844 O HOH B1817 46.966 38.766 14.753 1.00 0.00 O +HETATM14845 H1 HOH B1817 3.375 -2.888 -2.844 1.00 0.00 H +HETATM14846 H1 HOH B1817 46.016 38.760 14.635 1.00 0.00 H +HETATM14847 H2 HOH B1817 3.936 -1.908 -3.852 1.00 0.00 H +HETATM14848 H2 HOH B1817 47.319 38.611 13.877 1.00 0.00 H +HETATM14849 O HOH B1818 -23.339 5.418 0.826 1.00 0.00 O +HETATM14850 O HOH B1818 44.112 22.471 -0.370 1.00 0.00 O +HETATM14851 H1 HOH B1818 -24.163 5.054 1.148 1.00 0.00 H +HETATM14852 H1 HOH B1818 44.386 23.025 -1.100 1.00 0.00 H +HETATM14853 H2 HOH B1818 -23.141 4.906 0.042 1.00 0.00 H +HETATM14854 H2 HOH B1818 44.877 21.927 -0.181 1.00 0.00 H +HETATM14855 O HOH B1819 -22.438 9.502 5.497 1.00 0.00 O +HETATM14856 O HOH B1819 40.497 31.820 -8.652 1.00 0.00 O +HETATM14857 H1 HOH B1819 -22.125 8.598 5.510 1.00 0.00 H +HETATM14858 H1 HOH B1819 41.112 32.151 -9.307 1.00 0.00 H +HETATM14859 H2 HOH B1819 -22.861 9.597 4.643 1.00 0.00 H +HETATM14860 H2 HOH B1819 41.016 31.749 -7.850 1.00 0.00 H +HETATM14861 O HOH B1820 -23.216 -1.725 6.895 1.00 0.00 O +HETATM14862 O HOH B1820 43.041 36.016 6.912 1.00 0.00 O +HETATM14863 H1 HOH B1820 -24.101 -1.405 6.721 1.00 0.00 H +HETATM14864 H1 HOH B1820 43.053 36.463 6.066 1.00 0.00 H +HETATM14865 H2 HOH B1820 -23.337 -2.640 7.150 1.00 0.00 H +HETATM14866 H2 HOH B1820 43.870 36.261 7.324 1.00 0.00 H +HETATM14867 O HOH B1821 -22.292 8.148 -9.637 1.00 0.00 O +HETATM14868 O HOH B1821 46.473 12.005 14.984 1.00 0.00 O +HETATM14869 H1 HOH B1821 -22.724 8.589 -10.368 1.00 0.00 H +HETATM14870 H1 HOH B1821 45.593 11.806 14.664 1.00 0.00 H +HETATM14871 H2 HOH B1821 -21.905 8.858 -9.124 1.00 0.00 H +HETATM14872 H2 HOH B1821 46.349 12.224 15.907 1.00 0.00 H +HETATM14873 O HOH B1822 -6.913 -0.571 -6.212 1.00 0.00 O +HETATM14874 O HOH B1822 47.789 30.908 14.027 1.00 0.00 O +HETATM14875 H1 HOH B1822 -7.801 -0.916 -6.118 1.00 0.00 H +HETATM14876 H1 HOH B1822 46.982 31.403 13.883 1.00 0.00 H +HETATM14877 H2 HOH B1822 -6.651 -0.822 -7.098 1.00 0.00 H +HETATM14878 H2 HOH B1822 48.067 31.154 14.909 1.00 0.00 H +HETATM14879 O HOH B1823 -4.440 3.361 -7.693 1.00 0.00 O +HETATM14880 O HOH B1823 47.735 38.151 9.007 1.00 0.00 O +HETATM14881 H1 HOH B1823 -4.913 2.529 -7.676 1.00 0.00 H +HETATM14882 H1 HOH B1823 48.491 38.162 9.594 1.00 0.00 H +HETATM14883 H2 HOH B1823 -3.526 3.120 -7.542 1.00 0.00 H +HETATM14884 H2 HOH B1823 47.542 39.075 8.847 1.00 0.00 H +HETATM14885 O HOH B1824 -2.846 6.838 -9.211 1.00 0.00 O +HETATM14886 O HOH B1824 42.533 39.473 11.257 1.00 0.00 O +HETATM14887 H1 HOH B1824 -2.539 6.517 -10.059 1.00 0.00 H +HETATM14888 H1 HOH B1824 43.033 38.939 11.874 1.00 0.00 H +HETATM14889 H2 HOH B1824 -2.571 7.755 -9.188 1.00 0.00 H +HETATM14890 H2 HOH B1824 43.165 39.714 10.580 1.00 0.00 H +HETATM14891 O HOH B1825 -1.806 2.997 -6.896 1.00 0.00 O +HETATM14892 O HOH B1825 51.507 11.918 8.554 1.00 0.00 O +HETATM14893 H1 HOH B1825 -1.858 2.213 -6.349 1.00 0.00 H +HETATM14894 H1 HOH B1825 51.143 11.770 9.427 1.00 0.00 H +HETATM14895 H2 HOH B1825 -0.888 3.044 -7.163 1.00 0.00 H +HETATM14896 H2 HOH B1825 52.411 11.610 8.616 1.00 0.00 H +HETATM14897 O HOH B1826 -21.636 3.056 8.559 1.00 0.00 O +HETATM14898 O HOH B1826 44.523 31.485 6.712 1.00 0.00 O +HETATM14899 H1 HOH B1826 -21.483 3.425 7.690 1.00 0.00 H +HETATM14900 H1 HOH B1826 43.859 31.405 6.027 1.00 0.00 H +HETATM14901 H2 HOH B1826 -21.825 3.814 9.112 1.00 0.00 H +HETATM14902 H2 HOH B1826 44.614 30.599 7.063 1.00 0.00 H +HETATM14903 O HOH B1827 0.857 -16.939 -0.735 1.00 0.00 O +HETATM14904 O HOH B1827 50.163 13.171 15.592 1.00 0.00 O +HETATM14905 H1 HOH B1827 0.484 -17.546 -1.374 1.00 0.00 H +HETATM14906 H1 HOH B1827 49.800 12.302 15.416 1.00 0.00 H +HETATM14907 H2 HOH B1827 1.713 -16.707 -1.095 1.00 0.00 H +HETATM14908 H2 HOH B1827 50.682 13.375 14.814 1.00 0.00 H +HETATM14909 O HOH B1828 -21.319 6.582 2.427 1.00 0.00 O +HETATM14910 O HOH B1828 52.730 25.539 12.762 1.00 0.00 O +HETATM14911 H1 HOH B1828 -21.960 6.108 1.898 1.00 0.00 H +HETATM14912 H1 HOH B1828 53.403 26.219 12.720 1.00 0.00 H +HETATM14913 H2 HOH B1828 -21.256 7.443 2.014 1.00 0.00 H +HETATM14914 H2 HOH B1828 51.922 26.013 12.957 1.00 0.00 H +HETATM14915 O HOH B1829 -0.260 1.640 -9.410 1.00 0.00 O +HETATM14916 O HOH B1829 48.693 11.368 6.855 1.00 0.00 O +HETATM14917 H1 HOH B1829 0.385 2.263 -9.076 1.00 0.00 H +HETATM14918 H1 HOH B1829 49.593 11.418 7.178 1.00 0.00 H +HETATM14919 H2 HOH B1829 0.065 1.399 -10.277 1.00 0.00 H +HETATM14920 H2 HOH B1829 48.568 10.445 6.635 1.00 0.00 H +HETATM14921 O HOH B1830 0.951 -3.666 -9.415 1.00 0.00 O +HETATM14922 O HOH B1830 43.881 11.081 14.998 1.00 0.00 O +HETATM14923 H1 HOH B1830 1.058 -4.322 -10.104 1.00 0.00 H +HETATM14924 H1 HOH B1830 43.224 11.222 15.680 1.00 0.00 H +HETATM14925 H2 HOH B1830 0.117 -3.888 -9.000 1.00 0.00 H +HETATM14926 H2 HOH B1830 43.817 10.147 14.794 1.00 0.00 H +HETATM14927 O HOH B1831 -23.164 4.193 15.831 1.00 0.00 O +HETATM14928 O HOH B1831 45.764 31.828 10.021 1.00 0.00 O +HETATM14929 H1 HOH B1831 -23.620 3.403 16.120 1.00 0.00 H +HETATM14930 H1 HOH B1831 45.924 32.313 9.211 1.00 0.00 H +HETATM14931 H2 HOH B1831 -22.253 3.919 15.723 1.00 0.00 H +HETATM14932 H2 HOH B1831 46.624 31.763 10.436 1.00 0.00 H +HETATM14933 O HOH B1832 3.700 -5.143 0.980 1.00 0.00 O +HETATM14934 O HOH B1832 50.760 27.075 13.251 1.00 0.00 O +HETATM14935 H1 HOH B1832 3.956 -6.032 0.736 1.00 0.00 H +HETATM14936 H1 HOH B1832 50.869 27.506 14.099 1.00 0.00 H +HETATM14937 H2 HOH B1832 4.334 -4.580 0.534 1.00 0.00 H +HETATM14938 H2 HOH B1832 50.173 26.341 13.429 1.00 0.00 H +HETATM14939 O HOH B1833 -2.875 -2.509 -4.154 1.00 0.00 O +HETATM14940 O HOH B1833 42.907 36.225 13.150 1.00 0.00 O +HETATM14941 H1 HOH B1833 -3.685 -2.221 -3.733 1.00 0.00 H +HETATM14942 H1 HOH B1833 41.982 36.099 12.937 1.00 0.00 H +HETATM14943 H2 HOH B1833 -3.165 -3.016 -4.912 1.00 0.00 H +HETATM14944 H2 HOH B1833 43.348 36.240 12.301 1.00 0.00 H +HETATM14945 O HOH B1834 -3.063 1.112 -2.238 1.00 0.00 O +HETATM14946 O HOH B1834 50.081 30.724 -9.367 1.00 0.00 O +HETATM14947 H1 HOH B1834 -4.000 1.195 -2.061 1.00 0.00 H +HETATM14948 H1 HOH B1834 49.996 30.581 -10.310 1.00 0.00 H +HETATM14949 H2 HOH B1834 -3.016 0.736 -3.117 1.00 0.00 H +HETATM14950 H2 HOH B1834 50.651 30.016 -9.068 1.00 0.00 H +HETATM14951 O HOH B1835 -4.659 1.354 -5.554 1.00 0.00 O +HETATM14952 O HOH B1835 42.768 37.361 4.539 1.00 0.00 O +HETATM14953 H1 HOH B1835 -5.254 0.686 -5.895 1.00 0.00 H +HETATM14954 H1 HOH B1835 42.457 37.090 3.675 1.00 0.00 H +HETATM14955 H2 HOH B1835 -3.861 0.874 -5.335 1.00 0.00 H +HETATM14956 H2 HOH B1835 42.169 38.060 4.801 1.00 0.00 H +HETATM14957 O HOH B1836 -0.668 -2.438 -2.632 1.00 0.00 O +HETATM14958 O HOH B1836 51.426 38.537 -9.892 1.00 0.00 O +HETATM14959 H1 HOH B1836 -0.219 -3.252 -2.859 1.00 0.00 H +HETATM14960 H1 HOH B1836 51.290 37.611 -10.092 1.00 0.00 H +HETATM14961 H2 HOH B1836 -1.419 -2.406 -3.225 1.00 0.00 H +HETATM14962 H2 HOH B1836 50.758 38.994 -10.403 1.00 0.00 H +HETATM14963 O HOH B1837 -7.347 2.524 4.524 1.00 0.00 O +HETATM14964 O HOH B1837 44.714 10.990 -11.970 1.00 0.00 O +HETATM14965 H1 HOH B1837 -7.491 1.829 3.881 1.00 0.00 H +HETATM14966 H1 HOH B1837 44.030 10.320 -11.994 1.00 0.00 H +HETATM14967 H2 HOH B1837 -7.596 3.328 4.069 1.00 0.00 H +HETATM14968 H2 HOH B1837 44.301 11.768 -12.343 1.00 0.00 H +HETATM14969 O HOH B1838 1.144 -18.045 -10.871 1.00 0.00 O +HETATM14970 O HOH B1838 43.661 38.982 -2.608 1.00 0.00 O +HETATM14971 H1 HOH B1838 0.325 -17.552 -10.916 1.00 0.00 H +HETATM14972 H1 HOH B1838 44.240 38.660 -1.918 1.00 0.00 H +HETATM14973 H2 HOH B1838 0.907 -18.867 -10.442 1.00 0.00 H +HETATM14974 H2 HOH B1838 43.139 39.663 -2.184 1.00 0.00 H +HETATM14975 O HOH B1839 3.466 -3.708 -8.184 1.00 0.00 O +HETATM14976 O HOH B1839 48.461 26.675 0.720 1.00 0.00 O +HETATM14977 H1 HOH B1839 2.793 -3.741 -8.864 1.00 0.00 H +HETATM14978 H1 HOH B1839 48.093 25.795 0.792 1.00 0.00 H +HETATM14979 H2 HOH B1839 3.855 -2.837 -8.273 1.00 0.00 H +HETATM14980 H2 HOH B1839 47.822 27.160 0.197 1.00 0.00 H +HETATM14981 O HOH B1840 -12.577 -16.005 2.321 1.00 0.00 O +HETATM14982 O HOH B1840 44.051 38.401 14.652 1.00 0.00 O +HETATM14983 H1 HOH B1840 -13.314 -15.799 2.897 1.00 0.00 H +HETATM14984 H1 HOH B1840 43.725 37.817 13.967 1.00 0.00 H +HETATM14985 H2 HOH B1840 -11.875 -15.424 2.613 1.00 0.00 H +HETATM14986 H2 HOH B1840 43.649 38.074 15.457 1.00 0.00 H +HETATM14987 O HOH B1841 0.256 9.527 -9.880 1.00 0.00 O +HETATM14988 O HOH B1841 48.750 25.049 13.214 1.00 0.00 O +HETATM14989 H1 HOH B1841 -0.691 9.414 -9.804 1.00 0.00 H +HETATM14990 H1 HOH B1841 48.628 24.100 13.191 1.00 0.00 H +HETATM14991 H2 HOH B1841 0.610 9.118 -9.090 1.00 0.00 H +HETATM14992 H2 HOH B1841 48.831 25.302 12.294 1.00 0.00 H +HETATM14993 O HOH B1842 4.271 3.231 -11.013 1.00 0.00 O +HETATM14994 O HOH B1842 41.130 9.990 7.752 1.00 0.00 O +HETATM14995 H1 HOH B1842 5.175 3.536 -10.945 1.00 0.00 H +HETATM14996 H1 HOH B1842 40.780 10.617 8.385 1.00 0.00 H +HETATM14997 H2 HOH B1842 3.858 3.838 -11.627 1.00 0.00 H +HETATM14998 H2 HOH B1842 40.992 9.135 8.161 1.00 0.00 H +HETATM14999 O HOH B1843 -23.489 -4.293 7.851 1.00 0.00 O +HETATM15000 O HOH B1843 50.299 17.610 -7.790 1.00 0.00 O +HETATM15001 H1 HOH B1843 -23.352 -4.539 8.766 1.00 0.00 H +HETATM15002 H1 HOH B1843 50.991 17.489 -8.440 1.00 0.00 H +HETATM15003 H2 HOH B1843 -24.329 -4.690 7.619 1.00 0.00 H +HETATM15004 H2 HOH B1843 50.028 16.721 -7.561 1.00 0.00 H +HETATM15005 O HOH B1844 -17.238 3.444 4.372 1.00 0.00 O +HETATM15006 O HOH B1844 47.871 16.160 -5.268 1.00 0.00 O +HETATM15007 H1 HOH B1844 -17.412 4.256 3.898 1.00 0.00 H +HETATM15008 H1 HOH B1844 48.692 15.733 -5.511 1.00 0.00 H +HETATM15009 H2 HOH B1844 -16.889 2.848 3.709 1.00 0.00 H +HETATM15010 H2 HOH B1844 47.205 15.716 -5.793 1.00 0.00 H +HETATM15011 O HOH B1845 -19.559 0.419 7.189 1.00 0.00 O +HETATM15012 O HOH B1845 46.402 16.025 16.821 1.00 0.00 O +HETATM15013 H1 HOH B1845 -19.473 1.347 7.407 1.00 0.00 H +HETATM15014 H1 HOH B1845 46.749 16.703 17.400 1.00 0.00 H +HETATM15015 H2 HOH B1845 -19.485 -0.033 8.029 1.00 0.00 H +HETATM15016 H2 HOH B1845 45.782 16.486 16.255 1.00 0.00 H +HETATM15017 O HOH B1846 -8.911 3.276 -10.109 1.00 0.00 O +HETATM15018 O HOH B1846 51.498 16.831 -12.485 1.00 0.00 O +HETATM15019 H1 HOH B1846 -8.428 3.094 -10.915 1.00 0.00 H +HETATM15020 H1 HOH B1846 50.831 16.666 -11.818 1.00 0.00 H +HETATM15021 H2 HOH B1846 -9.006 2.421 -9.689 1.00 0.00 H +HETATM15022 H2 HOH B1846 52.085 17.471 -12.084 1.00 0.00 H +HETATM15023 O HOH B1847 0.795 4.973 -11.334 1.00 0.00 O +HETATM15024 O HOH B1847 50.426 21.073 7.350 1.00 0.00 O +HETATM15025 H1 HOH B1847 -0.116 4.682 -11.318 1.00 0.00 H +HETATM15026 H1 HOH B1847 49.749 21.546 6.866 1.00 0.00 H +HETATM15027 H2 HOH B1847 1.016 5.019 -12.264 1.00 0.00 H +HETATM15028 H2 HOH B1847 51.006 21.759 7.683 1.00 0.00 H +HETATM15029 O HOH B1848 -3.218 6.980 -6.597 1.00 0.00 O +HETATM15030 O HOH B1848 52.336 16.820 -9.259 1.00 0.00 O +HETATM15031 H1 HOH B1848 -2.953 6.753 -7.488 1.00 0.00 H +HETATM15032 H1 HOH B1848 52.825 17.329 -9.906 1.00 0.00 H +HETATM15033 H2 HOH B1848 -2.836 7.844 -6.445 1.00 0.00 H +HETATM15034 H2 HOH B1848 52.413 15.914 -9.559 1.00 0.00 H +HETATM15035 O HOH B1849 -8.325 -15.622 2.626 1.00 0.00 O +HETATM15036 O HOH B1849 46.136 16.949 7.769 1.00 0.00 O +HETATM15037 H1 HOH B1849 -8.291 -15.676 3.581 1.00 0.00 H +HETATM15038 H1 HOH B1849 46.976 16.607 7.461 1.00 0.00 H +HETATM15039 H2 HOH B1849 -8.919 -14.892 2.449 1.00 0.00 H +HETATM15040 H2 HOH B1849 46.257 17.069 8.711 1.00 0.00 H +HETATM15041 O HOH B1850 -21.492 7.277 -0.878 1.00 0.00 O +HETATM15042 O HOH B1850 52.282 19.383 -6.045 1.00 0.00 O +HETATM15043 H1 HOH B1850 -22.348 6.852 -0.930 1.00 0.00 H +HETATM15044 H1 HOH B1850 51.914 18.916 -6.796 1.00 0.00 H +HETATM15045 H2 HOH B1850 -21.104 7.144 -1.742 1.00 0.00 H +HETATM15046 H2 HOH B1850 53.186 19.075 -5.990 1.00 0.00 H +HETATM15047 O HOH B1851 4.320 -0.985 -9.283 1.00 0.00 O +HETATM15048 O HOH B1851 41.039 11.453 0.956 1.00 0.00 O +HETATM15049 H1 HOH B1851 5.188 -1.363 -9.428 1.00 0.00 H +HETATM15050 H1 HOH B1851 41.981 11.360 0.809 1.00 0.00 H +HETATM15051 H2 HOH B1851 3.790 -1.318 -10.007 1.00 0.00 H +HETATM15052 H2 HOH B1851 40.748 12.059 0.275 1.00 0.00 H +HETATM15053 O HOH B1852 2.948 -1.296 -11.603 1.00 0.00 O +HETATM15054 O HOH B1852 47.669 13.603 -12.836 1.00 0.00 O +HETATM15055 H1 HOH B1852 3.441 -1.011 -12.373 1.00 0.00 H +HETATM15056 H1 HOH B1852 47.077 14.326 -13.043 1.00 0.00 H +HETATM15057 H2 HOH B1852 2.975 -2.252 -11.641 1.00 0.00 H +HETATM15058 H2 HOH B1852 48.344 13.644 -13.514 1.00 0.00 H +HETATM15059 O HOH B1853 -24.201 5.686 -9.503 1.00 0.00 O +HETATM15060 O HOH B1853 44.178 14.213 6.283 1.00 0.00 O +HETATM15061 H1 HOH B1853 -23.769 5.144 -10.164 1.00 0.00 H +HETATM15062 H1 HOH B1853 44.785 13.910 6.959 1.00 0.00 H +HETATM15063 H2 HOH B1853 -23.528 6.307 -9.225 1.00 0.00 H +HETATM15064 H2 HOH B1853 43.443 13.601 6.330 1.00 0.00 H +HETATM15065 O HOH B1854 -2.465 0.079 -4.859 1.00 0.00 O +HETATM15066 O HOH B1854 52.674 19.591 16.950 1.00 0.00 O +HETATM15067 H1 HOH B1854 -2.580 -0.865 -4.756 1.00 0.00 H +HETATM15068 H1 HOH B1854 52.561 20.528 17.105 1.00 0.00 H +HETATM15069 H2 HOH B1854 -1.960 0.173 -5.666 1.00 0.00 H +HETATM15070 H2 HOH B1854 52.988 19.533 16.047 1.00 0.00 H +HETATM15071 O HOH B1855 2.985 -19.006 -6.878 1.00 0.00 O +HETATM15072 O HOH B1855 38.324 13.904 8.726 1.00 0.00 O +HETATM15073 H1 HOH B1855 3.259 -18.523 -7.658 1.00 0.00 H +HETATM15074 H1 HOH B1855 37.934 13.401 8.011 1.00 0.00 H +HETATM15075 H2 HOH B1855 3.642 -19.695 -6.779 1.00 0.00 H +HETATM15076 H2 HOH B1855 38.628 14.712 8.311 1.00 0.00 H +HETATM15077 O HOH B1856 -5.879 0.707 -1.805 1.00 0.00 O +HETATM15078 O HOH B1856 47.768 17.270 -0.923 1.00 0.00 O +HETATM15079 H1 HOH B1856 -6.082 0.077 -2.496 1.00 0.00 H +HETATM15080 H1 HOH B1856 48.708 17.245 -1.102 1.00 0.00 H +HETATM15081 H2 HOH B1856 -6.501 1.421 -1.940 1.00 0.00 H +HETATM15082 H2 HOH B1856 47.595 16.464 -0.437 1.00 0.00 H +HETATM15083 O HOH B1857 -14.474 8.138 4.423 1.00 0.00 O +HETATM15084 O HOH B1857 51.580 25.759 -12.470 1.00 0.00 O +HETATM15085 H1 HOH B1857 -13.824 7.437 4.376 1.00 0.00 H +HETATM15086 H1 HOH B1857 50.698 25.421 -12.317 1.00 0.00 H +HETATM15087 H2 HOH B1857 -15.311 7.701 4.265 1.00 0.00 H +HETATM15088 H2 HOH B1857 52.019 25.067 -12.965 1.00 0.00 H +HETATM15089 O HOH B1858 -23.749 4.899 6.681 1.00 0.00 O +HETATM15090 O HOH B1858 52.808 34.300 -1.551 1.00 0.00 O +HETATM15091 H1 HOH B1858 -22.821 4.682 6.768 1.00 0.00 H +HETATM15092 H1 HOH B1858 52.762 33.906 -2.422 1.00 0.00 H +HETATM15093 H2 HOH B1858 -23.781 5.530 5.963 1.00 0.00 H +HETATM15094 H2 HOH B1858 53.505 34.953 -1.619 1.00 0.00 H +HETATM15095 O HOH B1859 -12.102 -3.761 15.631 1.00 0.00 O +HETATM15096 O HOH B1859 50.699 12.924 -1.172 1.00 0.00 O +HETATM15097 H1 HOH B1859 -11.421 -3.089 15.661 1.00 0.00 H +HETATM15098 H1 HOH B1859 51.559 12.516 -1.275 1.00 0.00 H +HETATM15099 H2 HOH B1859 -11.918 -4.254 14.831 1.00 0.00 H +HETATM15100 H2 HOH B1859 50.205 12.310 -0.628 1.00 0.00 H +HETATM15101 O HOH B1860 5.133 -10.577 -9.206 1.00 0.00 O +HETATM15102 O HOH B1860 46.479 27.857 7.419 1.00 0.00 O +HETATM15103 H1 HOH B1860 4.865 -10.745 -10.109 1.00 0.00 H +HETATM15104 H1 HOH B1860 47.145 27.691 6.752 1.00 0.00 H +HETATM15105 H2 HOH B1860 5.967 -11.037 -9.113 1.00 0.00 H +HETATM15106 H2 HOH B1860 46.321 27.002 7.819 1.00 0.00 H +HETATM15107 O HOH B1861 -23.451 9.773 -3.197 1.00 0.00 O +HETATM15108 O HOH B1861 52.414 28.235 -11.464 1.00 0.00 O +HETATM15109 H1 HOH B1861 -22.953 9.212 -3.793 1.00 0.00 H +HETATM15110 H1 HOH B1861 52.350 27.344 -11.808 1.00 0.00 H +HETATM15111 H2 HOH B1861 -24.294 9.897 -3.633 1.00 0.00 H +HETATM15112 H2 HOH B1861 53.041 28.670 -12.041 1.00 0.00 H +HETATM15113 O HOH B1862 -24.243 -19.907 -7.001 1.00 0.00 O +HETATM15114 O HOH B1862 44.142 28.739 -8.451 1.00 0.00 O +HETATM15115 H1 HOH B1862 -24.238 -19.979 -7.956 1.00 0.00 H +HETATM15116 H1 HOH B1862 44.073 27.809 -8.235 1.00 0.00 H +HETATM15117 H2 HOH B1862 -23.698 -20.635 -6.703 1.00 0.00 H +HETATM15118 H2 HOH B1862 43.502 28.871 -9.150 1.00 0.00 H +HETATM15119 O HOH B1863 -6.569 -18.688 -11.130 1.00 0.00 O +HETATM15120 O HOH B1863 51.890 15.477 -1.340 1.00 0.00 O +HETATM15121 H1 HOH B1863 -6.554 -18.878 -10.192 1.00 0.00 H +HETATM15122 H1 HOH B1863 52.784 15.167 -1.200 1.00 0.00 H +HETATM15123 H2 HOH B1863 -6.376 -19.528 -11.548 1.00 0.00 H +HETATM15124 H2 HOH B1863 51.355 14.684 -1.319 1.00 0.00 H +HETATM15125 O HOH B1864 -3.087 1.255 -9.942 1.00 0.00 O +HETATM15126 O HOH B1864 43.551 10.743 -6.084 1.00 0.00 O +HETATM15127 H1 HOH B1864 -2.181 1.416 -9.679 1.00 0.00 H +HETATM15128 H1 HOH B1864 44.014 11.218 -5.394 1.00 0.00 H +HETATM15129 H2 HOH B1864 -3.443 2.125 -10.119 1.00 0.00 H +HETATM15130 H2 HOH B1864 43.240 11.426 -6.678 1.00 0.00 H +HETATM15131 O HOH B1865 -16.526 -15.532 15.686 1.00 0.00 O +HETATM15132 O HOH B1865 49.334 10.622 15.649 1.00 0.00 O +HETATM15133 H1 HOH B1865 -16.151 -15.447 16.562 1.00 0.00 H +HETATM15134 H1 HOH B1865 48.437 10.489 15.954 1.00 0.00 H +HETATM15135 H2 HOH B1865 -17.009 -16.358 15.710 1.00 0.00 H +HETATM15136 H2 HOH B1865 49.873 10.506 16.432 1.00 0.00 H +HETATM15137 O HOH B1866 -23.821 2.847 -4.759 1.00 0.00 O +HETATM15138 O HOH B1866 38.231 26.199 14.460 1.00 0.00 O +HETATM15139 H1 HOH B1866 -24.186 3.252 -5.545 1.00 0.00 H +HETATM15140 H1 HOH B1866 37.997 25.856 13.598 1.00 0.00 H +HETATM15141 H2 HOH B1866 -24.515 2.925 -4.104 1.00 0.00 H +HETATM15142 H2 HOH B1866 39.163 25.999 14.553 1.00 0.00 H +HETATM15143 O HOH B1867 -3.280 -17.339 14.573 1.00 0.00 O +HETATM15144 O HOH B1867 36.604 23.737 13.651 1.00 0.00 O +HETATM15145 H1 HOH B1867 -2.743 -17.920 15.112 1.00 0.00 H +HETATM15146 H1 HOH B1867 36.906 23.824 14.555 1.00 0.00 H +HETATM15147 H2 HOH B1867 -2.666 -16.683 14.242 1.00 0.00 H +HETATM15148 H2 HOH B1867 37.372 23.429 13.170 1.00 0.00 H +HETATM15149 O HOH B1868 1.707 8.470 -7.818 1.00 0.00 O +HETATM15150 O HOH B1868 36.311 14.295 13.435 1.00 0.00 O +HETATM15151 H1 HOH B1868 2.146 8.760 -7.018 1.00 0.00 H +HETATM15152 H1 HOH B1868 36.450 14.149 12.500 1.00 0.00 H +HETATM15153 H2 HOH B1868 2.159 7.661 -8.059 1.00 0.00 H +HETATM15154 H2 HOH B1868 36.505 15.223 13.565 1.00 0.00 H +HETATM15155 O HOH B1869 -2.373 7.361 -12.127 1.00 0.00 O +HETATM15156 O HOH B1869 38.545 20.070 9.775 1.00 0.00 O +HETATM15157 H1 HOH B1869 -1.448 7.426 -12.364 1.00 0.00 H +HETATM15158 H1 HOH B1869 37.954 20.638 9.280 1.00 0.00 H +HETATM15159 H2 HOH B1869 -2.644 6.503 -12.454 1.00 0.00 H +HETATM15160 H2 HOH B1869 39.128 20.674 10.235 1.00 0.00 H +HETATM15161 O HOH B1870 -6.759 0.559 -9.921 1.00 0.00 O +HETATM15162 O HOH B1870 38.277 16.886 10.185 1.00 0.00 O +HETATM15163 H1 HOH B1870 -6.957 -0.292 -10.313 1.00 0.00 H +HETATM15164 H1 HOH B1870 38.544 17.698 9.753 1.00 0.00 H +HETATM15165 H2 HOH B1870 -6.599 1.135 -10.668 1.00 0.00 H +HETATM15166 H2 HOH B1870 37.732 16.438 9.537 1.00 0.00 H +HETATM15167 O HOH B1871 4.961 -0.079 -3.534 1.00 0.00 O +HETATM15168 O HOH B1871 40.811 25.059 15.586 1.00 0.00 O +HETATM15169 H1 HOH B1871 5.767 0.322 -3.860 1.00 0.00 H +HETATM15170 H1 HOH B1871 40.878 24.460 14.843 1.00 0.00 H +HETATM15171 H2 HOH B1871 4.341 0.009 -4.258 1.00 0.00 H +HETATM15172 H2 HOH B1871 41.719 25.231 15.837 1.00 0.00 H +HETATM15173 O HOH B1872 5.367 -18.936 9.582 1.00 0.00 O +HETATM15174 O HOH B1872 38.145 13.605 15.849 1.00 0.00 O +HETATM15175 H1 HOH B1872 5.600 -19.588 8.921 1.00 0.00 H +HETATM15176 H1 HOH B1872 37.968 14.544 15.892 1.00 0.00 H +HETATM15177 H2 HOH B1872 4.425 -19.051 9.711 1.00 0.00 H +HETATM15178 H2 HOH B1872 37.633 13.297 15.101 1.00 0.00 H +HETATM15179 O HOH B1873 -22.888 0.327 12.976 1.00 0.00 O +HETATM15180 O HOH B1873 45.518 21.620 4.034 1.00 0.00 O +HETATM15181 H1 HOH B1873 -22.381 -0.302 12.462 1.00 0.00 H +HETATM15182 H1 HOH B1873 45.829 21.038 4.727 1.00 0.00 H +HETATM15183 H2 HOH B1873 -23.494 0.718 12.346 1.00 0.00 H +HETATM15184 H2 HOH B1873 45.751 21.170 3.221 1.00 0.00 H +HETATM15185 O HOH B1874 2.029 -10.057 16.525 1.00 0.00 O +HETATM15186 O HOH B1874 37.882 25.776 11.567 1.00 0.00 O +HETATM15187 H1 HOH B1874 2.009 -9.506 17.307 1.00 0.00 H +HETATM15188 H1 HOH B1874 37.121 25.283 11.262 1.00 0.00 H +HETATM15189 H2 HOH B1874 1.881 -9.449 15.800 1.00 0.00 H +HETATM15190 H2 HOH B1874 38.635 25.266 11.268 1.00 0.00 H +HETATM15191 O HOH B1875 2.256 -15.017 17.011 1.00 0.00 O +HETATM15192 O HOH B1875 35.502 19.042 14.305 1.00 0.00 O +HETATM15193 H1 HOH B1875 1.432 -15.414 16.729 1.00 0.00 H +HETATM15194 H1 HOH B1875 36.068 19.311 13.581 1.00 0.00 H +HETATM15195 H2 HOH B1875 2.251 -14.147 16.612 1.00 0.00 H +HETATM15196 H2 HOH B1875 36.081 18.563 14.898 1.00 0.00 H +HETATM15197 O HOH B1876 -21.529 5.526 10.004 1.00 0.00 O +HETATM15198 O HOH B1876 49.370 16.267 2.494 1.00 0.00 O +HETATM15199 H1 HOH B1876 -20.603 5.311 9.889 1.00 0.00 H +HETATM15200 H1 HOH B1876 49.873 16.662 1.782 1.00 0.00 H +HETATM15201 H2 HOH B1876 -21.524 6.382 10.433 1.00 0.00 H +HETATM15202 H2 HOH B1876 49.056 17.012 3.007 1.00 0.00 H +HETATM15203 O HOH B1877 1.745 -19.509 13.394 1.00 0.00 O +HETATM15204 O HOH B1877 39.542 24.130 6.951 1.00 0.00 O +HETATM15205 H1 HOH B1877 1.515 -20.098 12.676 1.00 0.00 H +HETATM15206 H1 HOH B1877 38.952 24.860 7.136 1.00 0.00 H +HETATM15207 H2 HOH B1877 2.538 -19.889 13.772 1.00 0.00 H +HETATM15208 H2 HOH B1877 39.498 24.021 6.001 1.00 0.00 H +HETATM15209 O HOH B1878 -0.274 -7.930 16.240 1.00 0.00 O +HETATM15210 O HOH B1878 52.844 12.056 1.118 1.00 0.00 O +HETATM15211 H1 HOH B1878 -0.667 -7.057 16.232 1.00 0.00 H +HETATM15212 H1 HOH B1878 53.085 11.498 1.858 1.00 0.00 H +HETATM15213 H2 HOH B1878 -1.011 -8.523 16.390 1.00 0.00 H +HETATM15214 H2 HOH B1878 52.624 12.899 1.515 1.00 0.00 H +HETATM15215 O HOH B1879 -20.576 -17.546 -11.609 1.00 0.00 O +HETATM15216 O HOH B1879 41.089 24.131 12.992 1.00 0.00 O +HETATM15217 H1 HOH B1879 -21.213 -17.088 -12.158 1.00 0.00 H +HETATM15218 H1 HOH B1879 40.479 23.496 12.615 1.00 0.00 H +HETATM15219 H2 HOH B1879 -21.103 -18.132 -11.067 1.00 0.00 H +HETATM15220 H2 HOH B1879 41.896 23.636 13.129 1.00 0.00 H +HETATM15221 O HOH B1880 -3.634 -16.284 7.102 1.00 0.00 O +HETATM15222 O HOH B1880 41.804 13.460 10.716 1.00 0.00 O +HETATM15223 H1 HOH B1880 -3.509 -16.234 6.155 1.00 0.00 H +HETATM15224 H1 HOH B1880 42.660 13.248 11.089 1.00 0.00 H +HETATM15225 H2 HOH B1880 -2.763 -16.133 7.468 1.00 0.00 H +HETATM15226 H2 HOH B1880 41.255 13.659 11.474 1.00 0.00 H +HETATM15227 O HOH B1881 -7.536 -18.976 13.945 1.00 0.00 O +HETATM15228 O HOH B1881 36.279 23.938 10.380 1.00 0.00 O +HETATM15229 H1 HOH B1881 -6.896 -19.591 14.305 1.00 0.00 H +HETATM15230 H1 HOH B1881 35.340 23.762 10.436 1.00 0.00 H +HETATM15231 H2 HOH B1881 -7.249 -18.119 14.260 1.00 0.00 H +HETATM15232 H2 HOH B1881 36.609 23.285 9.763 1.00 0.00 H +HETATM15233 O HOH B1882 1.786 6.218 -9.236 1.00 0.00 O +HETATM15234 O HOH B1882 37.682 22.319 8.527 1.00 0.00 O +HETATM15235 H1 HOH B1882 1.295 7.027 -9.093 1.00 0.00 H +HETATM15236 H1 HOH B1882 38.406 22.863 8.218 1.00 0.00 H +HETATM15237 H2 HOH B1882 1.438 5.869 -10.056 1.00 0.00 H +HETATM15238 H2 HOH B1882 36.947 22.553 7.961 1.00 0.00 H +HETATM15239 O HOH B1883 -21.199 9.512 10.720 1.00 0.00 O +HETATM15240 O HOH B1883 49.996 18.409 7.346 1.00 0.00 O +HETATM15241 H1 HOH B1883 -21.477 9.314 9.826 1.00 0.00 H +HETATM15242 H1 HOH B1883 50.055 19.361 7.423 1.00 0.00 H +HETATM15243 H2 HOH B1883 -20.763 10.362 10.654 1.00 0.00 H +HETATM15244 H2 HOH B1883 50.026 18.242 6.404 1.00 0.00 H +HETATM15245 O HOH B1884 -21.668 0.975 -12.610 1.00 0.00 O +HETATM15246 O HOH B1884 51.865 12.407 -6.109 1.00 0.00 O +HETATM15247 H1 HOH B1884 -22.509 1.433 -12.601 1.00 0.00 H +HETATM15248 H1 HOH B1884 52.126 11.531 -6.392 1.00 0.00 H +HETATM15249 H2 HOH B1884 -21.482 0.835 -13.539 1.00 0.00 H +HETATM15250 H2 HOH B1884 52.685 12.834 -5.863 1.00 0.00 H +HETATM15251 O HOH B1885 -0.414 -18.519 10.217 1.00 0.00 O +HETATM15252 O HOH B1885 52.237 27.905 0.210 1.00 0.00 O +HETATM15253 H1 HOH B1885 -1.288 -18.240 10.492 1.00 0.00 H +HETATM15254 H1 HOH B1885 52.357 27.315 -0.534 1.00 0.00 H +HETATM15255 H2 HOH B1885 -0.371 -19.445 10.456 1.00 0.00 H +HETATM15256 H2 HOH B1885 53.075 28.358 0.294 1.00 0.00 H +HETATM15257 O HOH B1886 -0.779 0.260 -7.042 1.00 0.00 O +HETATM15258 O HOH B1886 52.653 32.524 4.524 1.00 0.00 O +HETATM15259 H1 HOH B1886 0.083 -0.139 -6.923 1.00 0.00 H +HETATM15260 H1 HOH B1886 52.509 31.829 3.881 1.00 0.00 H +HETATM15261 H2 HOH B1886 -0.748 0.644 -7.918 1.00 0.00 H +HETATM15262 H2 HOH B1886 52.404 33.328 4.069 1.00 0.00 H +HETATM15263 O HOH B1887 4.986 -13.720 8.597 1.00 0.00 O +HETATM15264 O HOH B1887 47.423 13.995 2.321 1.00 0.00 O +HETATM15265 H1 HOH B1887 4.597 -14.015 7.774 1.00 0.00 H +HETATM15266 H1 HOH B1887 46.686 14.201 2.897 1.00 0.00 H +HETATM15267 H2 HOH B1887 4.654 -14.333 9.253 1.00 0.00 H +HETATM15268 H2 HOH B1887 48.125 14.576 2.613 1.00 0.00 H +HETATM15269 O HOH B1888 -19.333 0.074 10.173 1.00 0.00 O +HETATM15270 O HOH B1888 51.089 33.276 -10.109 1.00 0.00 O +HETATM15271 H1 HOH B1888 -18.939 0.620 10.853 1.00 0.00 H +HETATM15272 H1 HOH B1888 51.572 33.094 -10.915 1.00 0.00 H +HETATM15273 H2 HOH B1888 -20.139 -0.258 10.569 1.00 0.00 H +HETATM15274 H2 HOH B1888 50.994 32.421 -9.689 1.00 0.00 H +HETATM15275 O HOH B1889 0.194 7.727 16.443 1.00 0.00 O +HETATM15276 O HOH B1889 49.139 37.733 2.218 1.00 0.00 O +HETATM15277 H1 HOH B1889 0.556 6.882 16.177 1.00 0.00 H +HETATM15278 H1 HOH B1889 50.075 37.664 2.405 1.00 0.00 H +HETATM15279 H2 HOH B1889 0.810 8.057 17.097 1.00 0.00 H +HETATM15280 H2 HOH B1889 48.892 36.864 1.902 1.00 0.00 H +HETATM15281 O HOH B1890 -2.056 -19.583 -13.125 1.00 0.00 O +HETATM15282 O HOH B1890 52.682 36.675 15.060 1.00 0.00 O +HETATM15283 H1 HOH B1890 -1.523 -19.860 -12.380 1.00 0.00 H +HETATM15284 H1 HOH B1890 52.021 36.923 15.706 1.00 0.00 H +HETATM15285 H2 HOH B1890 -1.420 -19.369 -13.808 1.00 0.00 H +HETATM15286 H2 HOH B1890 52.180 36.308 14.332 1.00 0.00 H +HETATM15287 O HOH B1891 -22.308 -17.744 6.495 1.00 0.00 O +HETATM15288 O HOH B1891 51.675 14.378 2.626 1.00 0.00 O +HETATM15289 H1 HOH B1891 -22.336 -17.085 5.801 1.00 0.00 H +HETATM15290 H1 HOH B1891 51.709 14.324 3.581 1.00 0.00 H +HETATM15291 H2 HOH B1891 -22.980 -18.380 6.250 1.00 0.00 H +HETATM15292 H2 HOH B1891 51.081 15.108 2.449 1.00 0.00 H +HETATM15293 O HOH B1892 -23.503 -13.969 -12.240 1.00 0.00 O +HETATM15294 O HOH B1892 45.526 38.138 4.423 1.00 0.00 O +HETATM15295 H1 HOH B1892 -23.174 -13.515 -13.016 1.00 0.00 H +HETATM15296 H1 HOH B1892 46.176 37.437 4.376 1.00 0.00 H +HETATM15297 H2 HOH B1892 -22.759 -13.988 -11.639 1.00 0.00 H +HETATM15298 H2 HOH B1892 44.689 37.701 4.265 1.00 0.00 H +HETATM15299 O HOH B1893 -19.809 5.676 12.829 1.00 0.00 O +HETATM15300 O HOH B1893 47.898 26.239 15.631 1.00 0.00 O +HETATM15301 H1 HOH B1893 -20.744 5.842 12.946 1.00 0.00 H +HETATM15302 H1 HOH B1893 48.579 26.911 15.661 1.00 0.00 H +HETATM15303 H2 HOH B1893 -19.671 4.805 13.203 1.00 0.00 H +HETATM15304 H2 HOH B1893 48.082 25.746 14.831 1.00 0.00 H +HETATM15305 O HOH B1894 -14.371 6.047 8.824 1.00 0.00 O +HETATM15306 O HOH B1894 43.474 14.468 15.686 1.00 0.00 O +HETATM15307 H1 HOH B1894 -13.544 5.576 8.929 1.00 0.00 H +HETATM15308 H1 HOH B1894 43.849 14.553 16.562 1.00 0.00 H +HETATM15309 H2 HOH B1894 -14.111 6.959 8.688 1.00 0.00 H +HETATM15310 H2 HOH B1894 42.991 13.642 15.710 1.00 0.00 H +HETATM15311 O HOH B1895 -11.258 9.061 4.959 1.00 0.00 O +HETATM15312 O HOH B1895 50.242 34.124 15.723 1.00 0.00 O +HETATM15313 H1 HOH B1895 -10.951 8.472 4.270 1.00 0.00 H +HETATM15314 H1 HOH B1895 49.384 34.547 15.744 1.00 0.00 H +HETATM15315 H2 HOH B1895 -12.027 9.489 4.583 1.00 0.00 H +HETATM15316 H2 HOH B1895 50.717 34.578 15.027 1.00 0.00 H +HETATM15317 O HOH B1896 -20.251 -6.511 30.616 1.00 0.00 O +HETATM15318 O HOH B1896 52.464 11.024 13.945 1.00 0.00 O +HETATM15319 H1 HOH B1896 -20.351 -5.762 31.203 1.00 0.00 H +HETATM15320 H1 HOH B1896 53.104 10.409 14.305 1.00 0.00 H +HETATM15321 H2 HOH B1896 -19.706 -7.128 31.104 1.00 0.00 H +HETATM15322 H2 HOH B1896 52.751 11.881 14.260 1.00 0.00 H +HETATM15323 O HOH B1897 -4.970 -3.182 20.317 1.00 0.00 O +HETATM15324 O HOH B1897 52.668 38.226 11.673 1.00 0.00 O +HETATM15325 H1 HOH B1897 -5.065 -4.060 20.687 1.00 0.00 H +HETATM15326 H1 HOH B1897 53.209 38.320 12.457 1.00 0.00 H +HETATM15327 H2 HOH B1897 -5.735 -3.077 19.752 1.00 0.00 H +HETATM15328 H2 HOH B1897 52.803 37.320 11.396 1.00 0.00 H +HETATM15329 O HOH B1898 -17.408 7.088 20.988 1.00 0.00 O +HETATM15330 O HOH B1898 38.332 30.975 -12.610 1.00 0.00 O +HETATM15331 H1 HOH B1898 -18.113 6.531 21.318 1.00 0.00 H +HETATM15332 H1 HOH B1898 37.491 31.433 -12.601 1.00 0.00 H +HETATM15333 H2 HOH B1898 -17.383 7.827 21.596 1.00 0.00 H +HETATM15334 H2 HOH B1898 38.518 30.835 -13.539 1.00 0.00 H +HETATM15335 O HOH B1899 -12.487 -8.218 28.936 1.00 0.00 O +HETATM15336 O HOH B1899 37.692 12.256 6.495 1.00 0.00 O +HETATM15337 H1 HOH B1899 -13.082 -8.941 29.135 1.00 0.00 H +HETATM15338 H1 HOH B1899 37.664 12.915 5.801 1.00 0.00 H +HETATM15339 H2 HOH B1899 -11.615 -8.610 28.964 1.00 0.00 H +HETATM15340 H2 HOH B1899 37.020 11.620 6.250 1.00 0.00 H +HETATM15341 O HOH B1900 -18.493 -13.217 25.556 1.00 0.00 O +HETATM15342 O HOH B1900 51.656 39.074 5.445 1.00 0.00 O +HETATM15343 H1 HOH B1900 -18.958 -14.014 25.303 1.00 0.00 H +HETATM15344 H1 HOH B1900 50.719 38.987 5.268 1.00 0.00 H +HETATM15345 H2 HOH B1900 -18.469 -12.690 24.757 1.00 0.00 H +HETATM15346 H2 HOH B1900 51.764 38.739 6.335 1.00 0.00 H +HETATM15347 O HOH B1901 -9.267 -2.358 32.460 1.00 0.00 O +HETATM15348 O HOH B1901 45.629 36.047 8.824 1.00 0.00 O +HETATM15349 H1 HOH B1901 -10.078 -2.540 31.985 1.00 0.00 H +HETATM15350 H1 HOH B1901 46.456 35.576 8.929 1.00 0.00 H +HETATM15351 H2 HOH B1901 -8.582 -2.414 31.793 1.00 0.00 H +HETATM15352 H2 HOH B1901 45.889 36.959 8.688 1.00 0.00 H +HETATM15353 O HOH B1902 -23.736 -6.113 25.391 1.00 0.00 O +HETATM15354 O HOH B1902 48.742 39.061 4.959 1.00 0.00 O +HETATM15355 H1 HOH B1902 -24.559 -5.793 25.019 1.00 0.00 H +HETATM15356 H1 HOH B1902 49.049 38.472 4.270 1.00 0.00 H +HETATM15357 H2 HOH B1902 -23.463 -6.814 24.800 1.00 0.00 H +HETATM15358 H2 HOH B1902 47.973 39.489 4.583 1.00 0.00 H +HETATM15359 O HOH B1903 -5.516 -1.573 26.139 1.00 0.00 O +HETATM15360 O HOH B1903 39.749 23.489 30.616 1.00 0.00 O +HETATM15361 H1 HOH B1903 -5.903 -2.014 26.896 1.00 0.00 H +HETATM15362 H1 HOH B1903 39.649 24.238 31.203 1.00 0.00 H +HETATM15363 H2 HOH B1903 -6.223 -1.030 25.791 1.00 0.00 H +HETATM15364 H2 HOH B1903 40.294 22.872 31.104 1.00 0.00 H +HETATM15365 O HOH B1904 -13.146 -8.838 22.559 1.00 0.00 O +HETATM15366 O HOH B1904 42.592 37.088 20.988 1.00 0.00 O +HETATM15367 H1 HOH B1904 -13.730 -8.388 23.169 1.00 0.00 H +HETATM15368 H1 HOH B1904 41.887 36.531 21.318 1.00 0.00 H +HETATM15369 H2 HOH B1904 -12.693 -9.489 23.095 1.00 0.00 H +HETATM15370 H2 HOH B1904 42.617 37.827 21.596 1.00 0.00 H +HETATM15371 O HOH B1905 -2.292 -10.682 23.191 1.00 0.00 O +HETATM15372 O HOH B1905 47.513 21.782 28.936 1.00 0.00 O +HETATM15373 H1 HOH B1905 -2.381 -10.448 22.267 1.00 0.00 H +HETATM15374 H1 HOH B1905 46.918 21.059 29.135 1.00 0.00 H +HETATM15375 H2 HOH B1905 -1.633 -10.075 23.529 1.00 0.00 H +HETATM15376 H2 HOH B1905 48.385 21.390 28.964 1.00 0.00 H +HETATM15377 O HOH B1906 -18.757 -6.500 25.805 1.00 0.00 O +HETATM15378 O HOH B1906 41.507 16.783 25.556 1.00 0.00 O +HETATM15379 H1 HOH B1906 -18.607 -6.469 26.750 1.00 0.00 H +HETATM15380 H1 HOH B1906 41.042 15.986 25.303 1.00 0.00 H +HETATM15381 H2 HOH B1906 -19.618 -6.100 25.685 1.00 0.00 H +HETATM15382 H2 HOH B1906 41.531 17.310 24.757 1.00 0.00 H +HETATM15383 O HOH B1907 4.936 -1.226 32.057 1.00 0.00 O +HETATM15384 O HOH B1907 50.733 27.642 32.460 1.00 0.00 O +HETATM15385 H1 HOH B1907 5.276 -0.653 32.745 1.00 0.00 H +HETATM15386 H1 HOH B1907 49.922 27.460 31.985 1.00 0.00 H +HETATM15387 H2 HOH B1907 5.526 -1.088 31.316 1.00 0.00 H +HETATM15388 H2 HOH B1907 51.418 27.586 31.793 1.00 0.00 H +HETATM15389 O HOH B1908 -11.441 5.366 31.053 1.00 0.00 O +HETATM15390 O HOH B1908 36.264 23.887 25.391 1.00 0.00 O +HETATM15391 H1 HOH B1908 -10.508 5.174 30.964 1.00 0.00 H +HETATM15392 H1 HOH B1908 35.441 24.207 25.019 1.00 0.00 H +HETATM15393 H2 HOH B1908 -11.848 4.935 30.302 1.00 0.00 H +HETATM15394 H2 HOH B1908 36.537 23.186 24.800 1.00 0.00 H +HETATM15395 O HOH B1909 3.665 -14.623 22.404 1.00 0.00 O +HETATM15396 O HOH B1909 46.854 21.162 22.559 1.00 0.00 O +HETATM15397 H1 HOH B1909 2.725 -14.503 22.268 1.00 0.00 H +HETATM15398 H1 HOH B1909 46.270 21.612 23.169 1.00 0.00 H +HETATM15399 H2 HOH B1909 3.844 -15.507 22.085 1.00 0.00 H +HETATM15400 H2 HOH B1909 47.307 20.511 23.095 1.00 0.00 H +HETATM15401 O HOH B1910 -6.009 1.173 17.536 1.00 0.00 O +HETATM15402 O HOH B1910 41.243 23.500 25.805 1.00 0.00 O +HETATM15403 H1 HOH B1910 -6.663 1.863 17.422 1.00 0.00 H +HETATM15404 H1 HOH B1910 41.393 23.531 26.750 1.00 0.00 H +HETATM15405 H2 HOH B1910 -6.093 0.631 16.752 1.00 0.00 H +HETATM15406 H2 HOH B1910 40.382 23.900 25.685 1.00 0.00 H +HETATM15407 O HOH B1911 -13.687 -4.202 23.520 1.00 0.00 O +HETATM15408 O HOH B1911 48.559 35.366 31.053 1.00 0.00 O +HETATM15409 H1 HOH B1911 -13.238 -3.361 23.604 1.00 0.00 H +HETATM15410 H1 HOH B1911 49.492 35.174 30.964 1.00 0.00 H +HETATM15411 H2 HOH B1911 -14.495 -4.093 24.022 1.00 0.00 H +HETATM15412 H2 HOH B1911 48.152 34.935 30.302 1.00 0.00 H +HETATM15413 O HOH B1912 4.428 -10.247 32.628 1.00 0.00 O +HETATM15414 O HOH B1912 46.313 25.798 23.520 1.00 0.00 O +HETATM15415 H1 HOH B1912 3.489 -10.186 32.454 1.00 0.00 H +HETATM15416 H1 HOH B1912 46.762 26.639 23.604 1.00 0.00 H +HETATM15417 H2 HOH B1912 4.485 -10.590 33.520 1.00 0.00 H +HETATM15418 H2 HOH B1912 45.505 25.907 24.022 1.00 0.00 H +HETATM15419 O HOH B1913 -21.983 0.584 20.701 1.00 0.00 O +HETATM15420 O HOH B1913 38.017 30.584 20.701 1.00 0.00 O +HETATM15421 H1 HOH B1913 -21.190 1.120 20.702 1.00 0.00 H +HETATM15422 H1 HOH B1913 38.810 31.120 20.702 1.00 0.00 H +HETATM15423 H2 HOH B1913 -21.699 -0.266 21.037 1.00 0.00 H +HETATM15424 H2 HOH B1913 38.301 29.734 21.037 1.00 0.00 H +HETATM15425 O HOH B1914 -6.394 -5.730 27.520 1.00 0.00 O +HETATM15426 O HOH B1914 49.158 24.492 17.390 1.00 0.00 O +HETATM15427 H1 HOH B1914 -7.120 -5.822 26.903 1.00 0.00 H +HETATM15428 H1 HOH B1914 48.529 23.791 17.561 1.00 0.00 H +HETATM15429 H2 HOH B1914 -6.668 -6.230 28.289 1.00 0.00 H +HETATM15430 H2 HOH B1914 48.706 25.077 16.782 1.00 0.00 H +HETATM15431 O HOH B1915 -10.842 -5.508 17.390 1.00 0.00 O +HETATM15432 O HOH B1915 47.388 32.932 25.398 1.00 0.00 O +HETATM15433 H1 HOH B1915 -11.471 -6.209 17.561 1.00 0.00 H +HETATM15434 H1 HOH B1915 47.318 33.696 24.827 1.00 0.00 H +HETATM15435 H2 HOH B1915 -11.294 -4.923 16.782 1.00 0.00 H +HETATM15436 H2 HOH B1915 47.704 32.232 24.826 1.00 0.00 H +HETATM15437 O HOH B1916 -7.439 1.842 30.222 1.00 0.00 O +HETATM15438 O HOH B1916 50.159 35.863 18.746 1.00 0.00 O +HETATM15439 H1 HOH B1916 -7.094 2.718 30.053 1.00 0.00 H +HETATM15440 H1 HOH B1916 50.783 35.857 18.020 1.00 0.00 H +HETATM15441 H2 HOH B1916 -6.709 1.254 30.028 1.00 0.00 H +HETATM15442 H2 HOH B1916 50.600 35.378 19.444 1.00 0.00 H +HETATM15443 O HOH B1917 -12.612 2.932 25.398 1.00 0.00 O +HETATM15444 O HOH B1917 37.217 17.682 21.993 1.00 0.00 O +HETATM15445 H1 HOH B1917 -12.682 3.696 24.827 1.00 0.00 H +HETATM15446 H1 HOH B1917 37.541 16.894 21.558 1.00 0.00 H +HETATM15447 H2 HOH B1917 -12.296 2.232 24.826 1.00 0.00 H +HETATM15448 H2 HOH B1917 38.003 18.108 22.336 1.00 0.00 H +HETATM15449 O HOH B1918 -9.841 5.863 18.746 1.00 0.00 O +HETATM15450 O HOH B1918 40.006 11.509 33.493 1.00 0.00 O +HETATM15451 H1 HOH B1918 -9.217 5.857 18.020 1.00 0.00 H +HETATM15452 H1 HOH B1918 39.075 11.646 33.319 1.00 0.00 H +HETATM15453 H2 HOH B1918 -9.400 5.378 19.444 1.00 0.00 H +HETATM15454 H2 HOH B1918 40.396 11.385 32.628 1.00 0.00 H +HETATM15455 O HOH B1919 -22.783 -12.318 21.993 1.00 0.00 O +HETATM15456 O HOH B1919 50.783 10.494 25.727 1.00 0.00 O +HETATM15457 H1 HOH B1919 -22.459 -13.106 21.558 1.00 0.00 H +HETATM15458 H1 HOH B1919 50.393 11.242 25.275 1.00 0.00 H +HETATM15459 H2 HOH B1919 -21.997 -11.892 22.336 1.00 0.00 H +HETATM15460 H2 HOH B1919 50.718 9.774 25.100 1.00 0.00 H +HETATM15461 O HOH B1920 -19.994 -18.491 33.493 1.00 0.00 O +HETATM15462 O HOH B1920 51.047 23.849 29.950 1.00 0.00 O +HETATM15463 H1 HOH B1920 -20.925 -18.354 33.319 1.00 0.00 H +HETATM15464 H1 HOH B1920 50.438 23.795 30.687 1.00 0.00 H +HETATM15465 H2 HOH B1920 -19.604 -18.615 32.628 1.00 0.00 H +HETATM15466 H2 HOH B1920 50.496 24.070 29.199 1.00 0.00 H +HETATM15467 O HOH B1921 -9.217 -19.506 25.727 1.00 0.00 O +HETATM15468 O HOH B1921 42.503 36.740 26.613 1.00 0.00 O +HETATM15469 H1 HOH B1921 -9.607 -18.758 25.275 1.00 0.00 H +HETATM15470 H1 HOH B1921 42.720 37.623 26.911 1.00 0.00 H +HETATM15471 H2 HOH B1921 -9.282 -20.226 25.100 1.00 0.00 H +HETATM15472 H2 HOH B1921 42.645 36.764 25.667 1.00 0.00 H +HETATM15473 O HOH B1922 -8.953 -6.151 29.950 1.00 0.00 O +HETATM15474 O HOH B1922 43.982 16.198 20.357 1.00 0.00 O +HETATM15475 H1 HOH B1922 -9.562 -6.205 30.687 1.00 0.00 H +HETATM15476 H1 HOH B1922 44.646 16.720 19.907 1.00 0.00 H +HETATM15477 H2 HOH B1922 -9.504 -5.930 29.199 1.00 0.00 H +HETATM15478 H2 HOH B1922 43.616 16.791 21.014 1.00 0.00 H +HETATM15479 O HOH B1923 -17.497 6.740 26.613 1.00 0.00 O +HETATM15480 O HOH B1923 43.422 23.584 23.947 1.00 0.00 O +HETATM15481 H1 HOH B1923 -17.280 7.623 26.911 1.00 0.00 H +HETATM15482 H1 HOH B1923 42.787 23.323 24.614 1.00 0.00 H +HETATM15483 H2 HOH B1923 -17.355 6.764 25.667 1.00 0.00 H +HETATM15484 H2 HOH B1923 43.993 22.822 23.848 1.00 0.00 H +HETATM15485 O HOH B1924 4.163 -4.615 24.498 1.00 0.00 O +HETATM15486 O HOH B1924 44.714 12.621 29.156 1.00 0.00 O +HETATM15487 H1 HOH B1924 4.077 -4.037 23.740 1.00 0.00 H +HETATM15488 H1 HOH B1924 44.894 13.077 28.334 1.00 0.00 H +HETATM15489 H2 HOH B1924 3.816 -4.105 25.230 1.00 0.00 H +HETATM15490 H2 HOH B1924 45.401 12.920 29.753 1.00 0.00 H +HETATM15491 O HOH B1925 -16.018 -13.802 20.357 1.00 0.00 O +HETATM15492 O HOH B1925 51.479 23.807 25.866 1.00 0.00 O +HETATM15493 H1 HOH B1925 -15.354 -13.280 19.907 1.00 0.00 H +HETATM15494 H1 HOH B1925 50.793 24.380 25.524 1.00 0.00 H +HETATM15495 H2 HOH B1925 -16.384 -13.209 21.014 1.00 0.00 H +HETATM15496 H2 HOH B1925 51.030 22.985 26.063 1.00 0.00 H +HETATM15497 O HOH B1926 -16.578 -6.416 23.947 1.00 0.00 O +HETATM15498 O HOH B1926 43.277 27.115 29.357 1.00 0.00 O +HETATM15499 H1 HOH B1926 -17.213 -6.677 24.614 1.00 0.00 H +HETATM15500 H1 HOH B1926 42.761 27.708 29.904 1.00 0.00 H +HETATM15501 H2 HOH B1926 -16.007 -7.178 23.848 1.00 0.00 H +HETATM15502 H2 HOH B1926 43.242 26.275 29.815 1.00 0.00 H +HETATM15503 O HOH B1927 -15.286 -17.379 29.156 1.00 0.00 O +HETATM15504 O HOH B1927 46.820 36.111 18.413 1.00 0.00 O +HETATM15505 H1 HOH B1927 -15.106 -16.923 28.334 1.00 0.00 H +HETATM15506 H1 HOH B1927 46.879 37.061 18.515 1.00 0.00 H +HETATM15507 H2 HOH B1927 -14.599 -17.080 29.753 1.00 0.00 H +HETATM15508 H2 HOH B1927 47.267 35.759 19.182 1.00 0.00 H +HETATM15509 O HOH B1928 -8.521 -6.193 25.866 1.00 0.00 O +HETATM15510 O HOH B1928 40.315 13.425 29.202 1.00 0.00 O +HETATM15511 H1 HOH B1928 -9.207 -5.620 25.524 1.00 0.00 H +HETATM15512 H1 HOH B1928 39.462 13.764 28.928 1.00 0.00 H +HETATM15513 H2 HOH B1928 -8.970 -7.015 26.063 1.00 0.00 H +HETATM15514 H2 HOH B1928 40.859 14.205 29.309 1.00 0.00 H +HETATM15515 O HOH B1929 -16.723 -2.885 29.357 1.00 0.00 O +HETATM15516 O HOH B1929 46.994 30.631 29.835 1.00 0.00 O +HETATM15517 H1 HOH B1929 -17.239 -2.292 29.904 1.00 0.00 H +HETATM15518 H1 HOH B1929 46.973 31.400 29.264 1.00 0.00 H +HETATM15519 H2 HOH B1929 -16.758 -3.725 29.815 1.00 0.00 H +HETATM15520 H2 HOH B1929 47.915 30.372 29.854 1.00 0.00 H +HETATM15521 O HOH B1930 -1.917 -16.581 19.519 1.00 0.00 O +HETATM15522 O HOH B1930 50.161 29.340 24.662 1.00 0.00 O +HETATM15523 H1 HOH B1930 -2.690 -16.611 18.955 1.00 0.00 H +HETATM15524 H1 HOH B1930 49.649 28.775 25.240 1.00 0.00 H +HETATM15525 H2 HOH B1930 -1.574 -15.694 19.408 1.00 0.00 H +HETATM15526 H2 HOH B1930 49.535 29.994 24.350 1.00 0.00 H +HETATM15527 O HOH B1931 -3.143 0.315 31.802 1.00 0.00 O +HETATM15528 O HOH B1931 40.545 23.894 22.909 1.00 0.00 O +HETATM15529 H1 HOH B1931 -3.496 0.852 32.512 1.00 0.00 H +HETATM15530 H1 HOH B1931 40.871 23.095 23.324 1.00 0.00 H +HETATM15531 H2 HOH B1931 -2.424 0.835 31.442 1.00 0.00 H +HETATM15532 H2 HOH B1931 40.024 24.322 23.588 1.00 0.00 H +HETATM15533 O HOH B1932 -13.180 6.111 18.413 1.00 0.00 O +HETATM15534 O HOH B1932 38.628 33.535 21.848 1.00 0.00 O +HETATM15535 H1 HOH B1932 -13.121 7.061 18.515 1.00 0.00 H +HETATM15536 H1 HOH B1932 38.188 32.945 22.460 1.00 0.00 H +HETATM15537 H2 HOH B1932 -12.733 5.759 19.182 1.00 0.00 H +HETATM15538 H2 HOH B1932 39.419 33.064 21.586 1.00 0.00 H +HETATM15539 O HOH B1933 -19.685 -16.575 29.202 1.00 0.00 O +HETATM15540 O HOH B1933 45.019 15.812 30.415 1.00 0.00 O +HETATM15541 H1 HOH B1933 -20.538 -16.236 28.928 1.00 0.00 H +HETATM15542 H1 HOH B1933 44.096 15.635 30.596 1.00 0.00 H +HETATM15543 H2 HOH B1933 -19.141 -15.795 29.309 1.00 0.00 H +HETATM15544 H2 HOH B1933 45.173 15.424 29.554 1.00 0.00 H +HETATM15545 O HOH B1934 -13.006 0.631 29.835 1.00 0.00 O +HETATM15546 O HOH B1934 42.087 28.861 31.066 1.00 0.00 O +HETATM15547 H1 HOH B1934 -13.027 1.400 29.264 1.00 0.00 H +HETATM15548 H1 HOH B1934 41.425 28.770 31.751 1.00 0.00 H +HETATM15549 H2 HOH B1934 -12.085 0.372 29.854 1.00 0.00 H +HETATM15550 H2 HOH B1934 42.718 29.485 31.424 1.00 0.00 H +HETATM15551 O HOH B1935 -9.839 -0.660 24.662 1.00 0.00 O +HETATM15552 O HOH B1935 48.355 14.556 29.890 1.00 0.00 O +HETATM15553 H1 HOH B1935 -10.351 -1.225 25.240 1.00 0.00 H +HETATM15554 H1 HOH B1935 49.184 14.090 29.778 1.00 0.00 H +HETATM15555 H2 HOH B1935 -10.465 -0.006 24.350 1.00 0.00 H +HETATM15556 H2 HOH B1935 47.998 14.215 30.711 1.00 0.00 H +HETATM15557 O HOH B1936 -19.455 -6.106 22.909 1.00 0.00 O +HETATM15558 O HOH B1936 46.547 25.329 28.756 1.00 0.00 O +HETATM15559 H1 HOH B1936 -19.129 -6.905 23.324 1.00 0.00 H +HETATM15560 H1 HOH B1936 45.699 24.922 28.580 1.00 0.00 H +HETATM15561 H2 HOH B1936 -19.976 -5.678 23.588 1.00 0.00 H +HETATM15562 H2 HOH B1936 46.357 26.266 28.811 1.00 0.00 H +HETATM15563 O HOH B1937 -21.372 3.535 21.848 1.00 0.00 O +HETATM15564 O HOH B1937 46.906 18.466 26.205 1.00 0.00 O +HETATM15565 H1 HOH B1937 -21.812 2.945 22.460 1.00 0.00 H +HETATM15566 H1 HOH B1937 46.969 17.757 26.846 1.00 0.00 H +HETATM15567 H2 HOH B1937 -20.581 3.064 21.586 1.00 0.00 H +HETATM15568 H2 HOH B1937 46.301 19.093 26.599 1.00 0.00 H +HETATM15569 O HOH B1938 -14.981 -14.188 30.415 1.00 0.00 O +HETATM15570 O HOH B1938 43.005 38.626 18.535 1.00 0.00 O +HETATM15571 H1 HOH B1938 -15.904 -14.365 30.596 1.00 0.00 H +HETATM15572 H1 HOH B1938 42.309 38.101 18.140 1.00 0.00 H +HETATM15573 H2 HOH B1938 -14.827 -14.576 29.554 1.00 0.00 H +HETATM15574 H2 HOH B1938 42.915 38.474 19.476 1.00 0.00 H +HETATM15575 O HOH B1939 -17.913 -1.139 31.066 1.00 0.00 O +HETATM15576 O HOH B1939 51.318 28.421 21.404 1.00 0.00 O +HETATM15577 H1 HOH B1939 -18.575 -1.230 31.751 1.00 0.00 H +HETATM15578 H1 HOH B1939 51.495 28.417 20.464 1.00 0.00 H +HETATM15579 H2 HOH B1939 -17.282 -0.515 31.424 1.00 0.00 H +HETATM15580 H2 HOH B1939 51.876 27.727 21.756 1.00 0.00 H +HETATM15581 O HOH B1940 -11.645 -15.444 29.890 1.00 0.00 O +HETATM15582 O HOH B1940 41.635 10.694 21.318 1.00 0.00 O +HETATM15583 H1 HOH B1940 -10.816 -15.910 29.778 1.00 0.00 H +HETATM15584 H1 HOH B1940 42.484 10.285 21.149 1.00 0.00 H +HETATM15585 H2 HOH B1940 -12.002 -15.785 30.711 1.00 0.00 H +HETATM15586 H2 HOH B1940 41.789 11.629 21.186 1.00 0.00 H +HETATM15587 O HOH B1941 -13.453 -4.671 28.756 1.00 0.00 O +HETATM15588 O HOH B1941 45.040 18.535 23.419 1.00 0.00 O +HETATM15589 H1 HOH B1941 -14.301 -5.078 28.580 1.00 0.00 H +HETATM15590 H1 HOH B1941 45.529 18.269 24.198 1.00 0.00 H +HETATM15591 H2 HOH B1941 -13.643 -3.734 28.811 1.00 0.00 H +HETATM15592 H2 HOH B1941 45.647 19.096 22.936 1.00 0.00 H +HETATM15593 O HOH B1942 -13.094 -11.534 26.205 1.00 0.00 O +HETATM15594 O HOH B1942 46.596 28.210 32.821 1.00 0.00 O +HETATM15595 H1 HOH B1942 -13.031 -12.243 26.846 1.00 0.00 H +HETATM15596 H1 HOH B1942 47.231 27.697 32.321 1.00 0.00 H +HETATM15597 H2 HOH B1942 -13.699 -10.907 26.599 1.00 0.00 H +HETATM15598 H2 HOH B1942 45.767 27.747 32.704 1.00 0.00 H +HETATM15599 O HOH B1943 -16.995 8.626 18.535 1.00 0.00 O +HETATM15600 O HOH B1943 44.701 19.895 26.834 1.00 0.00 O +HETATM15601 H1 HOH B1943 -17.691 8.101 18.140 1.00 0.00 H +HETATM15602 H1 HOH B1943 44.937 20.135 27.730 1.00 0.00 H +HETATM15603 H2 HOH B1943 -17.085 8.474 19.476 1.00 0.00 H +HETATM15604 H2 HOH B1943 43.768 19.684 26.880 1.00 0.00 H +HETATM15605 O HOH B1944 -8.682 -1.579 21.404 1.00 0.00 O +HETATM15606 O HOH B1944 44.291 32.899 22.582 1.00 0.00 O +HETATM15607 H1 HOH B1944 -8.505 -1.583 20.464 1.00 0.00 H +HETATM15608 H1 HOH B1944 44.792 32.517 23.303 1.00 0.00 H +HETATM15609 H2 HOH B1944 -8.124 -2.273 21.756 1.00 0.00 H +HETATM15610 H2 HOH B1944 44.933 33.024 21.883 1.00 0.00 H +HETATM15611 O HOH B1945 -18.365 -19.306 21.318 1.00 0.00 O +HETATM15612 O HOH B1945 47.819 12.841 23.504 1.00 0.00 O +HETATM15613 H1 HOH B1945 -17.516 -19.715 21.149 1.00 0.00 H +HETATM15614 H1 HOH B1945 48.211 13.321 24.234 1.00 0.00 H +HETATM15615 H2 HOH B1945 -18.211 -18.371 21.186 1.00 0.00 H +HETATM15616 H2 HOH B1945 48.454 12.154 23.299 1.00 0.00 H +HETATM15617 O HOH B1946 -14.960 -11.465 23.419 1.00 0.00 O +HETATM15618 O HOH B1946 38.392 20.135 32.794 1.00 0.00 O +HETATM15619 H1 HOH B1946 -14.471 -11.731 24.198 1.00 0.00 H +HETATM15620 H1 HOH B1946 37.826 20.607 32.183 1.00 0.00 H +HETATM15621 H2 HOH B1946 -14.353 -10.904 22.936 1.00 0.00 H +HETATM15622 H2 HOH B1946 37.786 19.682 33.381 1.00 0.00 H +HETATM15623 O HOH B1947 -13.404 -1.790 32.821 1.00 0.00 O +HETATM15624 O HOH B1947 42.893 15.301 27.625 1.00 0.00 O +HETATM15625 H1 HOH B1947 -12.769 -2.303 32.321 1.00 0.00 H +HETATM15626 H1 HOH B1947 42.278 15.879 27.173 1.00 0.00 H +HETATM15627 H2 HOH B1947 -14.233 -2.253 32.704 1.00 0.00 H +HETATM15628 H2 HOH B1947 43.269 14.760 26.931 1.00 0.00 H +HETATM15629 O HOH B1948 -15.299 -10.105 26.834 1.00 0.00 O +HETATM15630 O HOH B1948 40.118 14.129 25.466 1.00 0.00 O +HETATM15631 H1 HOH B1948 -15.063 -9.865 27.730 1.00 0.00 H +HETATM15632 H1 HOH B1948 39.447 13.491 25.706 1.00 0.00 H +HETATM15633 H2 HOH B1948 -16.232 -10.316 26.880 1.00 0.00 H +HETATM15634 H2 HOH B1948 40.380 13.881 24.580 1.00 0.00 H +HETATM15635 O HOH B1949 -15.709 2.899 22.582 1.00 0.00 O +HETATM15636 O HOH B1949 48.244 12.556 19.501 1.00 0.00 O +HETATM15637 H1 HOH B1949 -15.208 2.517 23.303 1.00 0.00 H +HETATM15638 H1 HOH B1949 47.876 12.926 18.699 1.00 0.00 H +HETATM15639 H2 HOH B1949 -15.067 3.024 21.883 1.00 0.00 H +HETATM15640 H2 HOH B1949 48.903 13.193 19.779 1.00 0.00 H +HETATM15641 O HOH B1950 -12.181 -17.159 23.504 1.00 0.00 O +HETATM15642 O HOH B1950 49.233 19.507 20.023 1.00 0.00 O +HETATM15643 H1 HOH B1950 -11.789 -16.679 24.234 1.00 0.00 H +HETATM15644 H1 HOH B1950 49.710 18.760 20.383 1.00 0.00 H +HETATM15645 H2 HOH B1950 -11.546 -17.846 23.299 1.00 0.00 H +HETATM15646 H2 HOH B1950 49.849 20.238 20.086 1.00 0.00 H +HETATM15647 O HOH B1951 -21.608 -9.865 32.794 1.00 0.00 O +HETATM15648 O HOH B1951 46.309 21.099 17.330 1.00 0.00 O +HETATM15649 H1 HOH B1951 -22.174 -9.393 32.183 1.00 0.00 H +HETATM15650 H1 HOH B1951 46.591 21.779 16.718 1.00 0.00 H +HETATM15651 H2 HOH B1951 -22.214 -10.318 33.381 1.00 0.00 H +HETATM15652 H2 HOH B1951 46.222 21.553 18.169 1.00 0.00 H +HETATM15653 O HOH B1952 -17.107 -14.699 27.625 1.00 0.00 O +HETATM15654 O HOH B1952 41.826 38.600 24.247 1.00 0.00 O +HETATM15655 H1 HOH B1952 -17.722 -14.121 27.173 1.00 0.00 H +HETATM15656 H1 HOH B1952 41.251 39.136 24.792 1.00 0.00 H +HETATM15657 H2 HOH B1952 -16.731 -15.240 26.931 1.00 0.00 H +HETATM15658 H2 HOH B1952 42.567 39.171 24.044 1.00 0.00 H +HETATM15659 O HOH B1953 -19.882 -15.871 25.466 1.00 0.00 O +HETATM15660 O HOH B1953 51.267 16.426 25.842 1.00 0.00 O +HETATM15661 H1 HOH B1953 -20.553 -16.509 25.706 1.00 0.00 H +HETATM15662 H1 HOH B1953 51.248 16.426 26.799 1.00 0.00 H +HETATM15663 H2 HOH B1953 -19.620 -16.119 24.580 1.00 0.00 H +HETATM15664 H2 HOH B1953 52.169 16.660 25.621 1.00 0.00 H +HETATM15665 O HOH B1954 -6.166 -8.989 27.947 1.00 0.00 O +HETATM15666 O HOH B1954 51.791 30.142 26.696 1.00 0.00 O +HETATM15667 H1 HOH B1954 -5.582 -9.028 27.190 1.00 0.00 H +HETATM15668 H1 HOH B1954 51.525 29.918 25.805 1.00 0.00 H +HETATM15669 H2 HOH B1954 -7.043 -9.092 27.580 1.00 0.00 H +HETATM15670 H2 HOH B1954 51.423 29.445 27.239 1.00 0.00 H +HETATM15671 O HOH B1955 -11.756 -17.444 19.501 1.00 0.00 O +HETATM15672 O HOH B1955 42.985 24.762 30.961 1.00 0.00 O +HETATM15673 H1 HOH B1955 -12.124 -17.074 18.699 1.00 0.00 H +HETATM15674 H1 HOH B1955 42.369 24.475 31.635 1.00 0.00 H +HETATM15675 H2 HOH B1955 -11.097 -16.807 19.779 1.00 0.00 H +HETATM15676 H2 HOH B1955 43.340 23.949 30.600 1.00 0.00 H +HETATM15677 O HOH B1956 -10.767 -10.493 20.023 1.00 0.00 O +HETATM15678 O HOH B1956 37.204 11.651 29.234 1.00 0.00 O +HETATM15679 H1 HOH B1956 -10.290 -11.240 20.383 1.00 0.00 H +HETATM15680 H1 HOH B1956 37.298 11.212 28.389 1.00 0.00 H +HETATM15681 H2 HOH B1956 -10.151 -9.762 20.086 1.00 0.00 H +HETATM15682 H2 HOH B1956 37.409 12.568 29.053 1.00 0.00 H +HETATM15683 O HOH B1957 -13.691 -8.901 17.330 1.00 0.00 O +HETATM15684 O HOH B1957 48.259 22.960 31.189 1.00 0.00 O +HETATM15685 H1 HOH B1957 -13.409 -8.221 16.718 1.00 0.00 H +HETATM15686 H1 HOH B1957 47.891 23.152 30.326 1.00 0.00 H +HETATM15687 H2 HOH B1957 -13.778 -8.447 18.169 1.00 0.00 H +HETATM15688 H2 HOH B1957 48.610 22.073 31.108 1.00 0.00 H +HETATM15689 O HOH B1958 -18.174 8.600 24.247 1.00 0.00 O +HETATM15690 O HOH B1958 45.771 18.358 19.801 1.00 0.00 O +HETATM15691 H1 HOH B1958 -18.749 9.136 24.792 1.00 0.00 H +HETATM15692 H1 HOH B1958 46.428 18.419 19.108 1.00 0.00 H +HETATM15693 H2 HOH B1958 -17.433 9.171 24.044 1.00 0.00 H +HETATM15694 H2 HOH B1958 46.222 18.667 20.587 1.00 0.00 H +HETATM15695 O HOH B1959 -8.733 -13.574 25.842 1.00 0.00 O +HETATM15696 O HOH B1959 38.543 26.269 31.218 1.00 0.00 O +HETATM15697 H1 HOH B1959 -8.752 -13.574 26.799 1.00 0.00 H +HETATM15698 H1 HOH B1959 39.156 26.919 31.560 1.00 0.00 H +HETATM15699 H2 HOH B1959 -7.831 -13.340 25.621 1.00 0.00 H +HETATM15700 H2 HOH B1959 37.873 26.189 31.897 1.00 0.00 H +HETATM15701 O HOH B1960 -8.209 0.142 26.696 1.00 0.00 O +HETATM15702 O HOH B1960 45.601 11.435 26.021 1.00 0.00 O +HETATM15703 H1 HOH B1960 -8.475 -0.082 25.805 1.00 0.00 H +HETATM15704 H1 HOH B1960 46.514 11.598 25.784 1.00 0.00 H +HETATM15705 H2 HOH B1960 -8.577 -0.555 27.239 1.00 0.00 H +HETATM15706 H2 HOH B1960 45.644 11.069 26.904 1.00 0.00 H +HETATM15707 O HOH B1961 -5.535 -0.497 30.544 1.00 0.00 O +HETATM15708 O HOH B1961 48.144 19.206 23.899 1.00 0.00 O +HETATM15709 H1 HOH B1961 -4.719 -0.378 31.029 1.00 0.00 H +HETATM15710 H1 HOH B1961 48.552 18.770 23.150 1.00 0.00 H +HETATM15711 H2 HOH B1961 -5.329 -0.215 29.653 1.00 0.00 H +HETATM15712 H2 HOH B1961 48.246 18.587 24.622 1.00 0.00 H +HETATM15713 O HOH B1962 -17.015 -5.238 30.961 1.00 0.00 O +HETATM15714 O HOH B1962 52.962 11.129 34.227 1.00 0.00 O +HETATM15715 H1 HOH B1962 -17.631 -5.525 31.635 1.00 0.00 H +HETATM15716 H1 HOH B1962 52.774 11.979 34.625 1.00 0.00 H +HETATM15717 H2 HOH B1962 -16.660 -6.051 30.600 1.00 0.00 H +HETATM15718 H2 HOH B1962 52.220 10.578 34.475 1.00 0.00 H +HETATM15719 O HOH B1963 -2.213 -8.205 25.549 1.00 0.00 O +HETATM15720 O HOH B1963 39.985 34.463 29.988 1.00 0.00 O +HETATM15721 H1 HOH B1963 -2.169 -7.254 25.457 1.00 0.00 H +HETATM15722 H1 HOH B1963 40.810 34.895 29.765 1.00 0.00 H +HETATM15723 H2 HOH B1963 -1.554 -8.537 24.939 1.00 0.00 H +HETATM15724 H2 HOH B1963 39.502 35.114 30.496 1.00 0.00 H +HETATM15725 O HOH B1964 -22.796 -18.349 29.234 1.00 0.00 O +HETATM15726 O HOH B1964 41.714 24.672 28.298 1.00 0.00 O +HETATM15727 H1 HOH B1964 -22.702 -18.788 28.389 1.00 0.00 H +HETATM15728 H1 HOH B1964 41.095 25.191 27.785 1.00 0.00 H +HETATM15729 H2 HOH B1964 -22.591 -17.432 29.053 1.00 0.00 H +HETATM15730 H2 HOH B1964 41.624 25.006 29.191 1.00 0.00 H +HETATM15731 O HOH B1965 -11.741 -7.040 31.189 1.00 0.00 O +HETATM15732 O HOH B1965 49.069 25.987 25.359 1.00 0.00 O +HETATM15733 H1 HOH B1965 -12.109 -6.848 30.326 1.00 0.00 H +HETATM15734 H1 HOH B1965 49.007 25.755 24.433 1.00 0.00 H +HETATM15735 H2 HOH B1965 -11.390 -7.927 31.108 1.00 0.00 H +HETATM15736 H2 HOH B1965 48.408 26.668 25.481 1.00 0.00 H +HETATM15737 O HOH B1966 -14.229 -11.642 19.801 1.00 0.00 O +HETATM15738 O HOH B1966 44.130 13.952 25.467 1.00 0.00 O +HETATM15739 H1 HOH B1966 -13.572 -11.581 19.108 1.00 0.00 H +HETATM15740 H1 HOH B1966 44.491 14.268 24.639 1.00 0.00 H +HETATM15741 H2 HOH B1966 -13.778 -11.333 20.587 1.00 0.00 H +HETATM15742 H2 HOH B1966 44.609 13.142 25.644 1.00 0.00 H +HETATM15743 O HOH B1967 -21.457 -3.731 31.218 1.00 0.00 O +HETATM15744 O HOH B1967 41.526 35.987 32.639 1.00 0.00 O +HETATM15745 H1 HOH B1967 -20.844 -3.081 31.560 1.00 0.00 H +HETATM15746 H1 HOH B1967 40.605 36.215 32.514 1.00 0.00 H +HETATM15747 H2 HOH B1967 -22.127 -3.811 31.897 1.00 0.00 H +HETATM15748 H2 HOH B1967 41.884 35.941 31.753 1.00 0.00 H +HETATM15749 O HOH B1968 -14.399 -18.565 26.021 1.00 0.00 O +HETATM15750 O HOH B1968 39.800 17.854 23.413 1.00 0.00 O +HETATM15751 H1 HOH B1968 -13.486 -18.402 25.784 1.00 0.00 H +HETATM15752 H1 HOH B1968 39.228 18.145 24.123 1.00 0.00 H +HETATM15753 H2 HOH B1968 -14.356 -18.931 26.904 1.00 0.00 H +HETATM15754 H2 HOH B1968 39.951 18.640 22.888 1.00 0.00 H +HETATM15755 O HOH B1969 -11.856 -10.794 23.899 1.00 0.00 O +HETATM15756 O HOH B1969 39.175 39.009 31.243 1.00 0.00 O +HETATM15757 H1 HOH B1969 -11.448 -11.230 23.150 1.00 0.00 H +HETATM15758 H1 HOH B1969 39.081 38.545 30.411 1.00 0.00 H +HETATM15759 H2 HOH B1969 -11.754 -11.413 24.622 1.00 0.00 H +HETATM15760 H2 HOH B1969 39.706 39.777 31.031 1.00 0.00 H +HETATM15761 O HOH B1970 -3.690 -5.631 27.713 1.00 0.00 O +HETATM15762 O HOH B1970 43.274 25.403 17.416 1.00 0.00 O +HETATM15763 H1 HOH B1970 -3.902 -5.214 28.548 1.00 0.00 H +HETATM15764 H1 HOH B1970 43.766 24.720 17.871 1.00 0.00 H +HETATM15765 H2 HOH B1970 -4.541 -5.830 27.322 1.00 0.00 H +HETATM15766 H2 HOH B1970 43.778 26.203 17.566 1.00 0.00 H +HETATM15767 O HOH B1971 -7.038 -18.871 34.227 1.00 0.00 O +HETATM15768 O HOH B1971 45.400 12.698 22.496 1.00 0.00 O +HETATM15769 H1 HOH B1971 -7.226 -18.021 34.625 1.00 0.00 H +HETATM15770 H1 HOH B1971 46.249 12.549 22.914 1.00 0.00 H +HETATM15771 H2 HOH B1971 -7.780 -19.422 34.475 1.00 0.00 H +HETATM15772 H2 HOH B1971 45.428 12.169 21.699 1.00 0.00 H +HETATM15773 O HOH B1972 -20.015 4.463 29.988 1.00 0.00 O +HETATM15774 O HOH B1972 44.654 26.213 32.465 1.00 0.00 O +HETATM15775 H1 HOH B1972 -19.190 4.895 29.765 1.00 0.00 H +HETATM15776 H1 HOH B1972 44.357 25.824 33.287 1.00 0.00 H +HETATM15777 H2 HOH B1972 -20.498 5.114 30.496 1.00 0.00 H +HETATM15778 H2 HOH B1972 44.031 25.895 31.811 1.00 0.00 H +HETATM15779 O HOH B1973 -18.286 -5.328 28.298 1.00 0.00 O +HETATM15780 O HOH B1973 41.370 21.364 29.141 1.00 0.00 O +HETATM15781 H1 HOH B1973 -18.905 -4.809 27.785 1.00 0.00 H +HETATM15782 H1 HOH B1973 41.138 21.583 30.044 1.00 0.00 H +HETATM15783 H2 HOH B1973 -18.376 -4.994 29.191 1.00 0.00 H +HETATM15784 H2 HOH B1973 42.213 21.794 29.000 1.00 0.00 H +HETATM15785 O HOH B1974 -10.931 -4.013 25.359 1.00 0.00 O +HETATM15786 O HOH B1974 50.975 17.676 30.425 1.00 0.00 O +HETATM15787 H1 HOH B1974 -10.993 -4.245 24.433 1.00 0.00 H +HETATM15788 H1 HOH B1974 51.134 16.956 29.815 1.00 0.00 H +HETATM15789 H2 HOH B1974 -11.592 -3.332 25.481 1.00 0.00 H +HETATM15790 H2 HOH B1974 51.848 17.942 30.714 1.00 0.00 H +HETATM15791 O HOH B1975 -15.870 -16.048 25.467 1.00 0.00 O +HETATM15792 O HOH B1975 49.570 37.561 28.060 1.00 0.00 O +HETATM15793 H1 HOH B1975 -15.509 -15.732 24.639 1.00 0.00 H +HETATM15794 H1 HOH B1975 49.240 37.451 28.952 1.00 0.00 H +HETATM15795 H2 HOH B1975 -15.391 -16.858 25.644 1.00 0.00 H +HETATM15796 H2 HOH B1975 48.841 37.957 27.582 1.00 0.00 H +HETATM15797 O HOH B1976 -18.474 5.987 32.639 1.00 0.00 O +HETATM15798 O HOH B1976 38.104 23.247 28.372 1.00 0.00 O +HETATM15799 H1 HOH B1976 -19.395 6.215 32.514 1.00 0.00 H +HETATM15800 H1 HOH B1976 38.595 23.132 29.186 1.00 0.00 H +HETATM15801 H2 HOH B1976 -18.116 5.941 31.753 1.00 0.00 H +HETATM15802 H2 HOH B1976 38.021 24.196 28.275 1.00 0.00 H +HETATM15803 O HOH B1977 -20.200 -12.146 23.413 1.00 0.00 O +HETATM15804 O HOH B1977 39.709 20.786 27.046 1.00 0.00 O +HETATM15805 H1 HOH B1977 -20.772 -11.855 24.123 1.00 0.00 H +HETATM15806 H1 HOH B1977 38.986 21.397 27.183 1.00 0.00 H +HETATM15807 H2 HOH B1977 -20.049 -11.360 22.888 1.00 0.00 H +HETATM15808 H2 HOH B1977 40.315 20.966 27.766 1.00 0.00 H +HETATM15809 O HOH B1978 -20.825 9.009 31.243 1.00 0.00 O +HETATM15810 O HOH B1978 38.098 12.083 26.341 1.00 0.00 O +HETATM15811 H1 HOH B1978 -20.919 8.545 30.411 1.00 0.00 H +HETATM15812 H1 HOH B1978 37.549 12.821 26.074 1.00 0.00 H +HETATM15813 H2 HOH B1978 -20.294 9.777 31.031 1.00 0.00 H +HETATM15814 H2 HOH B1978 37.510 11.328 26.322 1.00 0.00 H +HETATM15815 O HOH B1979 -16.726 -4.597 17.416 1.00 0.00 O +HETATM15816 O HOH B1979 38.648 25.904 28.451 1.00 0.00 O +HETATM15817 H1 HOH B1979 -16.234 -5.280 17.871 1.00 0.00 H +HETATM15818 H1 HOH B1979 38.603 25.974 29.405 1.00 0.00 H +HETATM15819 H2 HOH B1979 -16.222 -3.797 17.566 1.00 0.00 H +HETATM15820 H2 HOH B1979 38.737 26.808 28.148 1.00 0.00 H +HETATM15821 O HOH B1980 -14.600 -17.302 22.496 1.00 0.00 O +HETATM15822 O HOH B1980 45.123 25.745 20.729 1.00 0.00 O +HETATM15823 H1 HOH B1980 -13.751 -17.451 22.914 1.00 0.00 H +HETATM15824 H1 HOH B1980 45.394 25.613 21.638 1.00 0.00 H +HETATM15825 H2 HOH B1980 -14.572 -17.831 21.699 1.00 0.00 H +HETATM15826 H2 HOH B1980 45.534 26.571 20.474 1.00 0.00 H +HETATM15827 O HOH B1981 -15.346 -3.787 32.465 1.00 0.00 O +HETATM15828 O HOH B1981 43.673 28.098 34.125 1.00 0.00 O +HETATM15829 H1 HOH B1981 -15.643 -4.176 33.287 1.00 0.00 H +HETATM15830 H1 HOH B1981 43.441 27.391 34.727 1.00 0.00 H +HETATM15831 H2 HOH B1981 -15.969 -4.105 31.811 1.00 0.00 H +HETATM15832 H2 HOH B1981 43.870 27.655 33.300 1.00 0.00 H +HETATM15833 O HOH B1982 -4.596 -3.165 23.648 1.00 0.00 O +HETATM15834 O HOH B1982 43.648 10.865 30.918 1.00 0.00 O +HETATM15835 H1 HOH B1982 -4.746 -2.390 23.108 1.00 0.00 H +HETATM15836 H1 HOH B1982 43.815 11.618 30.351 1.00 0.00 H +HETATM15837 H2 HOH B1982 -5.242 -3.097 24.351 1.00 0.00 H +HETATM15838 H2 HOH B1982 44.213 11.008 31.679 1.00 0.00 H +HETATM15839 O HOH B1983 0.555 -4.866 26.442 1.00 0.00 O +HETATM15840 O HOH B1983 47.958 33.253 20.887 1.00 0.00 O +HETATM15841 H1 HOH B1983 0.944 -5.599 26.920 1.00 0.00 H +HETATM15842 H1 HOH B1983 47.199 32.737 20.616 1.00 0.00 H +HETATM15843 H2 HOH B1983 0.956 -4.905 25.574 1.00 0.00 H +HETATM15844 H2 HOH B1983 48.703 32.820 20.471 1.00 0.00 H +HETATM15845 O HOH B1984 -18.630 -8.636 29.141 1.00 0.00 O +HETATM15846 O HOH B1984 39.484 38.081 22.965 1.00 0.00 O +HETATM15847 H1 HOH B1984 -18.862 -8.417 30.044 1.00 0.00 H +HETATM15848 H1 HOH B1984 39.161 38.936 22.680 1.00 0.00 H +HETATM15849 H2 HOH B1984 -17.787 -8.206 29.000 1.00 0.00 H +HETATM15850 H2 HOH B1984 40.368 38.253 23.287 1.00 0.00 H +HETATM15851 O HOH B1985 4.699 -17.818 30.435 1.00 0.00 O +HETATM15852 O HOH B1985 41.431 25.892 21.167 1.00 0.00 O +HETATM15853 H1 HOH B1985 4.818 -17.463 31.316 1.00 0.00 H +HETATM15854 H1 HOH B1985 42.223 25.456 20.853 1.00 0.00 H +HETATM15855 H2 HOH B1985 5.588 -17.959 30.110 1.00 0.00 H +HETATM15856 H2 HOH B1985 41.246 25.475 22.009 1.00 0.00 H +HETATM15857 O HOH B1986 -9.025 -12.324 30.425 1.00 0.00 O +HETATM15858 O HOH B1986 51.263 21.465 20.578 1.00 0.00 O +HETATM15859 H1 HOH B1986 -8.866 -13.044 29.815 1.00 0.00 H +HETATM15860 H1 HOH B1986 52.083 20.988 20.701 1.00 0.00 H +HETATM15861 H2 HOH B1986 -8.152 -12.058 30.714 1.00 0.00 H +HETATM15862 H2 HOH B1986 51.092 21.873 21.428 1.00 0.00 H +HETATM15863 O HOH B1987 -10.430 7.561 28.060 1.00 0.00 O +HETATM15864 O HOH B1987 49.249 24.872 28.111 1.00 0.00 O +HETATM15865 H1 HOH B1987 -10.760 7.451 28.952 1.00 0.00 H +HETATM15866 H1 HOH B1987 48.464 25.184 28.561 1.00 0.00 H +HETATM15867 H2 HOH B1987 -11.159 7.957 27.582 1.00 0.00 H +HETATM15868 H2 HOH B1987 49.129 25.145 27.202 1.00 0.00 H +HETATM15869 O HOH B1988 -21.896 -6.753 28.372 1.00 0.00 O +HETATM15870 O HOH B1988 42.363 20.223 33.767 1.00 0.00 O +HETATM15871 H1 HOH B1988 -21.405 -6.868 29.186 1.00 0.00 H +HETATM15872 H1 HOH B1988 43.299 20.026 33.729 1.00 0.00 H +HETATM15873 H2 HOH B1988 -21.979 -5.804 28.275 1.00 0.00 H +HETATM15874 H2 HOH B1988 41.959 19.412 34.076 1.00 0.00 H +HETATM15875 O HOH B1989 -20.291 -9.214 27.046 1.00 0.00 O +HETATM15876 O HOH B1989 44.516 30.230 18.454 1.00 0.00 O +HETATM15877 H1 HOH B1989 -21.014 -8.603 27.183 1.00 0.00 H +HETATM15878 H1 HOH B1989 43.911 29.592 18.832 1.00 0.00 H +HETATM15879 H2 HOH B1989 -19.685 -9.034 27.766 1.00 0.00 H +HETATM15880 H2 HOH B1989 44.400 31.016 18.988 1.00 0.00 H +HETATM15881 O HOH B1990 -21.902 -17.917 26.341 1.00 0.00 O +HETATM15882 O HOH B1990 49.072 10.378 21.980 1.00 0.00 O +HETATM15883 H1 HOH B1990 -22.451 -17.179 26.074 1.00 0.00 H +HETATM15884 H1 HOH B1990 49.889 10.357 22.477 1.00 0.00 H +HETATM15885 H2 HOH B1990 -22.490 -18.672 26.322 1.00 0.00 H +HETATM15886 H2 HOH B1990 49.346 10.324 21.064 1.00 0.00 H +HETATM15887 O HOH B1991 -21.352 -4.096 28.451 1.00 0.00 O +HETATM15888 O HOH B1991 43.759 27.136 26.539 1.00 0.00 O +HETATM15889 H1 HOH B1991 -21.397 -4.026 29.405 1.00 0.00 H +HETATM15890 H1 HOH B1991 43.740 28.054 26.266 1.00 0.00 H +HETATM15891 H2 HOH B1991 -21.263 -3.192 28.148 1.00 0.00 H +HETATM15892 H2 HOH B1991 43.625 27.165 27.486 1.00 0.00 H +HETATM15893 O HOH B1992 -14.877 -4.255 20.729 1.00 0.00 O +HETATM15894 O HOH B1992 47.489 18.685 17.673 1.00 0.00 O +HETATM15895 H1 HOH B1992 -14.606 -4.387 21.638 1.00 0.00 H +HETATM15896 H1 HOH B1992 47.101 19.516 17.401 1.00 0.00 H +HETATM15897 H2 HOH B1992 -14.466 -3.429 20.474 1.00 0.00 H +HETATM15898 H2 HOH B1992 48.433 18.840 17.647 1.00 0.00 H +HETATM15899 O HOH B1993 -16.327 -1.902 34.125 1.00 0.00 O +HETATM15900 O HOH B1993 44.410 24.641 27.367 1.00 0.00 O +HETATM15901 H1 HOH B1993 -16.559 -2.609 34.727 1.00 0.00 H +HETATM15902 H1 HOH B1993 43.527 24.486 27.704 1.00 0.00 H +HETATM15903 H2 HOH B1993 -16.130 -2.345 33.300 1.00 0.00 H +HETATM15904 H2 HOH B1993 44.358 25.500 26.947 1.00 0.00 H +HETATM15905 O HOH B1994 -16.352 -19.135 30.918 1.00 0.00 O +HETATM15906 O HOH B1994 50.360 14.844 23.591 1.00 0.00 O +HETATM15907 H1 HOH B1994 -16.185 -18.382 30.351 1.00 0.00 H +HETATM15908 H1 HOH B1994 50.916 14.068 23.522 1.00 0.00 H +HETATM15909 H2 HOH B1994 -15.787 -18.992 31.679 1.00 0.00 H +HETATM15910 H2 HOH B1994 50.896 15.483 24.061 1.00 0.00 H +HETATM15911 O HOH B1995 -12.042 3.253 20.887 1.00 0.00 O +HETATM15912 O HOH B1995 49.304 21.854 25.166 1.00 0.00 O +HETATM15913 H1 HOH B1995 -12.801 2.737 20.616 1.00 0.00 H +HETATM15914 H1 HOH B1995 48.586 22.261 25.652 1.00 0.00 H +HETATM15915 H2 HOH B1995 -11.297 2.820 20.471 1.00 0.00 H +HETATM15916 H2 HOH B1995 49.019 20.951 25.029 1.00 0.00 H +HETATM15917 O HOH B1996 -20.516 8.081 22.965 1.00 0.00 O +HETATM15918 O HOH B1996 40.060 9.784 26.007 1.00 0.00 O +HETATM15919 H1 HOH B1996 -20.839 8.936 22.680 1.00 0.00 H +HETATM15920 H1 HOH B1996 40.582 10.143 26.724 1.00 0.00 H +HETATM15921 H2 HOH B1996 -19.632 8.253 23.287 1.00 0.00 H +HETATM15922 H2 HOH B1996 39.336 10.402 25.904 1.00 0.00 H +HETATM15923 O HOH B1997 -5.381 -11.839 22.824 1.00 0.00 O +HETATM15924 O HOH B1997 38.826 25.101 24.850 1.00 0.00 O +HETATM15925 H1 HOH B1997 -4.463 -11.808 23.095 1.00 0.00 H +HETATM15926 H1 HOH B1997 38.228 25.228 24.114 1.00 0.00 H +HETATM15927 H2 HOH B1997 -5.527 -12.751 22.575 1.00 0.00 H +HETATM15928 H2 HOH B1997 38.354 24.521 25.446 1.00 0.00 H +HETATM15929 O HOH B1998 -18.569 -4.108 21.167 1.00 0.00 O +HETATM15930 O HOH B1998 49.120 20.062 32.276 1.00 0.00 O +HETATM15931 H1 HOH B1998 -17.777 -4.544 20.853 1.00 0.00 H +HETATM15932 H1 HOH B1998 49.746 20.776 32.396 1.00 0.00 H +HETATM15933 H2 HOH B1998 -18.754 -4.525 22.009 1.00 0.00 H +HETATM15934 H2 HOH B1998 49.639 19.349 31.901 1.00 0.00 H +HETATM15935 O HOH B1999 -8.737 -8.535 20.578 1.00 0.00 O +HETATM15936 O HOH B1999 37.822 12.247 31.875 1.00 0.00 O +HETATM15937 H1 HOH B1999 -7.917 -9.012 20.701 1.00 0.00 H +HETATM15938 H1 HOH B1999 37.614 11.829 31.039 1.00 0.00 H +HETATM15939 H2 HOH B1999 -8.908 -8.127 21.428 1.00 0.00 H +HETATM15940 H2 HOH B1999 38.387 12.984 31.640 1.00 0.00 H +HETATM15941 O HOH B2000 -10.751 -5.128 28.111 1.00 0.00 O +HETATM15942 O HOH B2000 48.581 28.005 21.566 1.00 0.00 O +HETATM15943 H1 HOH B2000 -11.536 -4.816 28.561 1.00 0.00 H +HETATM15944 H1 HOH B2000 48.454 28.292 22.470 1.00 0.00 H +HETATM15945 H2 HOH B2000 -10.871 -4.855 27.202 1.00 0.00 H +HETATM15946 H2 HOH B2000 49.514 28.141 21.400 1.00 0.00 H +HETATM15947 O HOH B2001 -17.637 -9.777 33.767 1.00 0.00 O +HETATM15948 O HOH B2001 46.836 23.045 26.486 1.00 0.00 O +HETATM15949 H1 HOH B2001 -16.701 -9.974 33.729 1.00 0.00 H +HETATM15950 H1 HOH B2001 47.121 23.000 27.398 1.00 0.00 H +HETATM15951 H2 HOH B2001 -18.041 -10.588 34.076 1.00 0.00 H +HETATM15952 H2 HOH B2001 46.097 23.653 26.495 1.00 0.00 H +HETATM15953 O HOH B2002 -15.484 0.230 18.454 1.00 0.00 O +HETATM15954 O HOH B2002 40.917 26.411 18.099 1.00 0.00 O +HETATM15955 H1 HOH B2002 -16.089 -0.408 18.832 1.00 0.00 H +HETATM15956 H1 HOH B2002 41.826 26.215 18.328 1.00 0.00 H +HETATM15957 H2 HOH B2002 -15.600 1.016 18.988 1.00 0.00 H +HETATM15958 H2 HOH B2002 40.723 25.825 17.368 1.00 0.00 H +HETATM15959 O HOH B2003 -10.928 -19.622 21.980 1.00 0.00 O +HETATM15960 O HOH B2003 41.589 11.110 27.694 1.00 0.00 O +HETATM15961 H1 HOH B2003 -10.111 -19.643 22.477 1.00 0.00 H +HETATM15962 H1 HOH B2003 42.337 11.705 27.738 1.00 0.00 H +HETATM15963 H2 HOH B2003 -10.654 -19.676 21.064 1.00 0.00 H +HETATM15964 H2 HOH B2003 40.830 11.664 27.878 1.00 0.00 H +HETATM15965 O HOH B2004 -16.241 -2.864 26.539 1.00 0.00 O +HETATM15966 O HOH B2004 49.665 19.116 26.887 1.00 0.00 O +HETATM15967 H1 HOH B2004 -16.260 -1.946 26.266 1.00 0.00 H +HETATM15968 H1 HOH B2004 48.714 19.042 26.805 1.00 0.00 H +HETATM15969 H2 HOH B2004 -16.375 -2.835 27.486 1.00 0.00 H +HETATM15970 H2 HOH B2004 50.005 18.333 26.453 1.00 0.00 H +HETATM15971 O HOH B2005 -12.511 -11.315 17.673 1.00 0.00 O +HETATM15972 O HOH B2005 41.710 21.570 19.981 1.00 0.00 O +HETATM15973 H1 HOH B2005 -12.899 -10.484 17.401 1.00 0.00 H +HETATM15974 H1 HOH B2005 40.890 22.063 19.944 1.00 0.00 H +HETATM15975 H2 HOH B2005 -11.567 -11.160 17.647 1.00 0.00 H +HETATM15976 H2 HOH B2005 42.348 22.192 20.330 1.00 0.00 H +HETATM15977 O HOH B2006 -15.590 -5.359 27.367 1.00 0.00 O +HETATM15978 O HOH B2006 51.724 20.561 26.437 1.00 0.00 O +HETATM15979 H1 HOH B2006 -16.473 -5.514 27.704 1.00 0.00 H +HETATM15980 H1 HOH B2006 50.935 20.172 26.814 1.00 0.00 H +HETATM15981 H2 HOH B2006 -15.642 -4.500 26.947 1.00 0.00 H +HETATM15982 H2 HOH B2006 51.961 19.976 25.718 1.00 0.00 H +HETATM15983 O HOH B2007 1.404 -4.609 32.450 1.00 0.00 O +HETATM15984 O HOH B2007 47.508 21.755 19.995 1.00 0.00 O +HETATM15985 H1 HOH B2007 2.223 -4.734 31.971 1.00 0.00 H +HETATM15986 H1 HOH B2007 47.224 21.777 20.908 1.00 0.00 H +HETATM15987 H2 HOH B2007 1.459 -5.222 33.183 1.00 0.00 H +HETATM15988 H2 HOH B2007 47.912 20.894 19.889 1.00 0.00 H +HETATM15989 O HOH B2008 -9.640 -15.156 23.591 1.00 0.00 O +HETATM15990 O HOH B2008 46.231 27.991 29.173 1.00 0.00 O +HETATM15991 H1 HOH B2008 -9.084 -15.932 23.522 1.00 0.00 H +HETATM15992 H1 HOH B2008 45.299 27.828 29.316 1.00 0.00 H +HETATM15993 H2 HOH B2008 -9.104 -14.517 24.061 1.00 0.00 H +HETATM15994 H2 HOH B2008 46.312 28.945 29.178 1.00 0.00 H +HETATM15995 O HOH B2009 3.081 -7.705 29.506 1.00 0.00 O +HETATM15996 O HOH B2009 52.430 30.381 32.824 1.00 0.00 O +HETATM15997 H1 HOH B2009 2.596 -8.525 29.593 1.00 0.00 H +HETATM15998 H1 HOH B2009 53.169 29.787 32.693 1.00 0.00 H +HETATM15999 H2 HOH B2009 3.944 -7.969 29.187 1.00 0.00 H +HETATM16000 H2 HOH B2009 52.348 30.850 31.993 1.00 0.00 H +HETATM16001 O HOH B2010 -4.568 -9.233 25.674 1.00 0.00 O +HETATM16002 O HOH B2010 42.010 13.692 23.133 1.00 0.00 O +HETATM16003 H1 HOH B2010 -3.665 -8.924 25.596 1.00 0.00 H +HETATM16004 H1 HOH B2010 42.452 13.975 23.933 1.00 0.00 H +HETATM16005 H2 HOH B2010 -5.083 -8.597 25.177 1.00 0.00 H +HETATM16006 H2 HOH B2010 42.405 14.222 22.440 1.00 0.00 H +HETATM16007 O HOH B2011 -10.696 -8.146 25.166 1.00 0.00 O +HETATM16008 O HOH B2011 50.527 36.383 25.722 1.00 0.00 O +HETATM16009 H1 HOH B2011 -11.414 -7.739 25.652 1.00 0.00 H +HETATM16010 H1 HOH B2011 50.464 36.639 26.643 1.00 0.00 H +HETATM16011 H2 HOH B2011 -10.981 -9.049 25.029 1.00 0.00 H +HETATM16012 H2 HOH B2011 50.475 35.427 25.735 1.00 0.00 H +HETATM16013 O HOH B2012 -19.940 -20.216 26.007 1.00 0.00 O +HETATM16014 O HOH B2012 42.060 19.055 26.523 1.00 0.00 O +HETATM16015 H1 HOH B2012 -19.418 -19.857 26.724 1.00 0.00 H +HETATM16016 H1 HOH B2012 41.282 19.610 26.466 1.00 0.00 H +HETATM16017 H2 HOH B2012 -20.664 -19.598 25.904 1.00 0.00 H +HETATM16018 H2 HOH B2012 41.821 18.257 26.051 1.00 0.00 H +HETATM16019 O HOH B2013 -21.174 -4.899 24.850 1.00 0.00 O +HETATM16020 O HOH B2013 50.192 21.146 29.360 1.00 0.00 O +HETATM16021 H1 HOH B2013 -21.772 -4.772 24.114 1.00 0.00 H +HETATM16022 H1 HOH B2013 50.941 21.736 29.271 1.00 0.00 H +HETATM16023 H2 HOH B2013 -21.646 -5.479 25.446 1.00 0.00 H +HETATM16024 H2 HOH B2013 50.470 20.339 28.926 1.00 0.00 H +HETATM16025 O HOH B2014 -10.880 -9.938 32.276 1.00 0.00 O +HETATM16026 O HOH B2014 41.523 29.163 27.352 1.00 0.00 O +HETATM16027 H1 HOH B2014 -10.254 -9.224 32.396 1.00 0.00 H +HETATM16028 H1 HOH B2014 40.860 29.408 27.997 1.00 0.00 H +HETATM16029 H2 HOH B2014 -10.361 -10.651 31.901 1.00 0.00 H +HETATM16030 H2 HOH B2014 41.051 28.627 26.715 1.00 0.00 H +HETATM16031 O HOH B2015 4.430 -13.434 31.972 1.00 0.00 O +HETATM16032 O HOH B2015 46.161 14.651 27.940 1.00 0.00 O +HETATM16033 H1 HOH B2015 4.223 -13.846 31.134 1.00 0.00 H +HETATM16034 H1 HOH B2015 46.075 15.322 27.262 1.00 0.00 H +HETATM16035 H2 HOH B2015 3.606 -13.035 32.253 1.00 0.00 H +HETATM16036 H2 HOH B2015 47.008 14.829 28.348 1.00 0.00 H +HETATM16037 O HOH B2016 -22.178 -17.753 31.875 1.00 0.00 O +HETATM16038 O HOH B2016 44.001 33.278 30.041 1.00 0.00 O +HETATM16039 H1 HOH B2016 -22.386 -18.171 31.039 1.00 0.00 H +HETATM16040 H1 HOH B2016 44.792 33.748 29.777 1.00 0.00 H +HETATM16041 H2 HOH B2016 -21.613 -17.016 31.640 1.00 0.00 H +HETATM16042 H2 HOH B2016 43.282 33.812 29.704 1.00 0.00 H +HETATM16043 O HOH B2017 -4.018 -18.994 31.249 1.00 0.00 O +HETATM16044 O HOH B2017 43.630 23.615 21.142 1.00 0.00 O +HETATM16045 H1 HOH B2017 -3.127 -19.121 30.923 1.00 0.00 H +HETATM16046 H1 HOH B2017 44.312 24.229 20.871 1.00 0.00 H +HETATM16047 H2 HOH B2017 -4.044 -18.077 31.524 1.00 0.00 H +HETATM16048 H2 HOH B2017 43.554 23.742 22.088 1.00 0.00 H +HETATM16049 O HOH B2018 -11.419 -1.995 21.566 1.00 0.00 O +HETATM16050 O HOH B2018 44.220 29.822 28.512 1.00 0.00 O +HETATM16051 H1 HOH B2018 -11.546 -1.708 22.470 1.00 0.00 H +HETATM16052 H1 HOH B2018 43.320 29.497 28.477 1.00 0.00 H +HETATM16053 H2 HOH B2018 -10.486 -1.859 21.400 1.00 0.00 H +HETATM16054 H2 HOH B2018 44.129 30.769 28.620 1.00 0.00 H +HETATM16055 O HOH B2019 -13.164 -6.955 26.486 1.00 0.00 O +HETATM16056 O HOH B2019 44.134 39.364 21.575 1.00 0.00 O +HETATM16057 H1 HOH B2019 -12.879 -7.000 27.398 1.00 0.00 H +HETATM16058 H1 HOH B2019 44.888 39.630 21.048 1.00 0.00 H +HETATM16059 H2 HOH B2019 -13.903 -6.347 26.495 1.00 0.00 H +HETATM16060 H2 HOH B2019 44.290 39.760 22.432 1.00 0.00 H +HETATM16061 O HOH B2020 -19.083 -3.589 18.099 1.00 0.00 O +HETATM16062 O HOH B2020 39.666 37.070 26.808 1.00 0.00 O +HETATM16063 H1 HOH B2020 -18.174 -3.785 18.328 1.00 0.00 H +HETATM16064 H1 HOH B2020 40.601 36.862 26.810 1.00 0.00 H +HETATM16065 H2 HOH B2020 -19.277 -4.175 17.368 1.00 0.00 H +HETATM16066 H2 HOH B2020 39.628 38.001 26.590 1.00 0.00 H +HETATM16067 O HOH B2021 -18.411 -18.890 27.694 1.00 0.00 O +HETATM16068 O HOH B2021 45.278 21.656 24.731 1.00 0.00 O +HETATM16069 H1 HOH B2021 -17.663 -18.295 27.738 1.00 0.00 H +HETATM16070 H1 HOH B2021 46.032 22.092 25.128 1.00 0.00 H +HETATM16071 H2 HOH B2021 -19.170 -18.336 27.878 1.00 0.00 H +HETATM16072 H2 HOH B2021 44.906 21.128 25.437 1.00 0.00 H +HETATM16073 O HOH B2022 -10.335 -10.884 26.887 1.00 0.00 O +HETATM16074 O HOH B2022 43.452 19.519 18.757 1.00 0.00 O +HETATM16075 H1 HOH B2022 -11.286 -10.958 26.805 1.00 0.00 H +HETATM16076 H1 HOH B2022 44.327 19.209 18.989 1.00 0.00 H +HETATM16077 H2 HOH B2022 -9.995 -11.667 26.453 1.00 0.00 H +HETATM16078 H2 HOH B2022 42.998 19.608 19.595 1.00 0.00 H +HETATM16079 O HOH B2023 -6.446 -6.291 30.995 1.00 0.00 O +HETATM16080 O HOH B2023 41.004 15.665 21.395 1.00 0.00 O +HETATM16081 H1 HOH B2023 -7.399 -6.271 31.075 1.00 0.00 H +HETATM16082 H1 HOH B2023 41.566 16.407 21.172 1.00 0.00 H +HETATM16083 H2 HOH B2023 -6.127 -6.042 31.863 1.00 0.00 H +HETATM16084 H2 HOH B2023 40.755 15.818 22.307 1.00 0.00 H +HETATM16085 O HOH B2024 -6.408 -15.408 17.189 1.00 0.00 O +HETATM16086 O HOH B2024 52.687 14.105 20.549 1.00 0.00 O +HETATM16087 H1 HOH B2024 -7.320 -15.140 17.305 1.00 0.00 H +HETATM16088 H1 HOH B2024 52.951 13.242 20.868 1.00 0.00 H +HETATM16089 H2 HOH B2024 -6.174 -15.827 18.018 1.00 0.00 H +HETATM16090 H2 HOH B2024 51.961 13.927 19.950 1.00 0.00 H +HETATM16091 O HOH B2025 -18.290 -8.430 19.981 1.00 0.00 O +HETATM16092 O HOH B2025 44.928 14.563 33.534 1.00 0.00 O +HETATM16093 H1 HOH B2025 -19.110 -7.937 19.944 1.00 0.00 H +HETATM16094 H1 HOH B2025 44.106 14.580 33.044 1.00 0.00 H +HETATM16095 H2 HOH B2025 -17.652 -7.808 20.330 1.00 0.00 H +HETATM16096 H2 HOH B2025 44.659 14.524 34.452 1.00 0.00 H +HETATM16097 O HOH B2026 -8.276 -9.439 26.437 1.00 0.00 O +HETATM16098 O HOH B2026 45.913 19.701 29.453 1.00 0.00 O +HETATM16099 H1 HOH B2026 -9.065 -9.828 26.814 1.00 0.00 H +HETATM16100 H1 HOH B2026 46.469 18.929 29.345 1.00 0.00 H +HETATM16101 H2 HOH B2026 -8.039 -10.024 25.718 1.00 0.00 H +HETATM16102 H2 HOH B2026 45.811 19.792 30.401 1.00 0.00 H +HETATM16103 O HOH B2027 -12.492 -8.245 19.995 1.00 0.00 O +HETATM16104 O HOH B2027 41.302 33.434 16.937 1.00 0.00 O +HETATM16105 H1 HOH B2027 -12.776 -8.223 20.908 1.00 0.00 H +HETATM16106 H1 HOH B2027 41.723 33.683 17.760 1.00 0.00 H +HETATM16107 H2 HOH B2027 -12.088 -9.106 19.889 1.00 0.00 H +HETATM16108 H2 HOH B2027 42.012 33.079 16.403 1.00 0.00 H +HETATM16109 O HOH B2028 -13.769 -2.009 29.173 1.00 0.00 O +HETATM16110 O HOH B2028 38.656 28.082 18.288 1.00 0.00 O +HETATM16111 H1 HOH B2028 -14.701 -2.172 29.316 1.00 0.00 H +HETATM16112 H1 HOH B2028 38.785 29.030 18.317 1.00 0.00 H +HETATM16113 H2 HOH B2028 -13.688 -1.055 29.178 1.00 0.00 H +HETATM16114 H2 HOH B2028 39.501 27.733 18.007 1.00 0.00 H +HETATM16115 O HOH B2029 -7.570 0.381 32.824 1.00 0.00 O +HETATM16116 O HOH B2029 39.183 22.596 20.130 1.00 0.00 O +HETATM16117 H1 HOH B2029 -6.831 -0.213 32.693 1.00 0.00 H +HETATM16118 H1 HOH B2029 38.350 22.228 20.427 1.00 0.00 H +HETATM16119 H2 HOH B2029 -7.652 0.850 31.993 1.00 0.00 H +HETATM16120 H2 HOH B2029 39.090 23.539 20.266 1.00 0.00 H +HETATM16121 O HOH B2030 -17.990 -16.308 23.133 1.00 0.00 O +HETATM16122 O HOH B2030 38.264 19.002 29.510 1.00 0.00 O +HETATM16123 H1 HOH B2030 -17.548 -16.025 23.933 1.00 0.00 H +HETATM16124 H1 HOH B2030 37.753 19.623 30.028 1.00 0.00 H +HETATM16125 H2 HOH B2030 -17.595 -15.778 22.440 1.00 0.00 H +HETATM16126 H2 HOH B2030 37.612 18.421 29.120 1.00 0.00 H +HETATM16127 O HOH B2031 -3.379 -3.369 18.341 1.00 0.00 O +HETATM16128 O HOH B2031 45.748 11.577 20.267 1.00 0.00 O +HETATM16129 H1 HOH B2031 -3.022 -2.495 18.182 1.00 0.00 H +HETATM16130 H1 HOH B2031 45.198 11.648 19.486 1.00 0.00 H +HETATM16131 H2 HOH B2031 -3.967 -3.256 19.087 1.00 0.00 H +HETATM16132 H2 HOH B2031 46.602 11.908 19.989 1.00 0.00 H +HETATM16133 O HOH B2032 2.781 -7.099 33.385 1.00 0.00 O +HETATM16134 O HOH B2032 40.785 21.283 31.973 1.00 0.00 O +HETATM16135 H1 HOH B2032 3.129 -7.685 34.057 1.00 0.00 H +HETATM16136 H1 HOH B2032 40.021 20.863 32.367 1.00 0.00 H +HETATM16137 H2 HOH B2032 2.099 -7.611 32.950 1.00 0.00 H +HETATM16138 H2 HOH B2032 41.535 20.837 32.368 1.00 0.00 H +HETATM16139 O HOH B2033 4.110 -9.251 26.496 1.00 0.00 O +HETATM16140 O HOH B2033 43.430 26.358 23.919 1.00 0.00 O +HETATM16141 H1 HOH B2033 4.524 -9.011 27.325 1.00 0.00 H +HETATM16142 H1 HOH B2033 43.243 25.428 24.044 1.00 0.00 H +HETATM16143 H2 HOH B2033 4.530 -8.688 25.846 1.00 0.00 H +HETATM16144 H2 HOH B2033 43.461 26.719 24.805 1.00 0.00 H +HETATM16145 O HOH B2034 -9.473 6.383 25.722 1.00 0.00 O +HETATM16146 O HOH B2034 48.662 24.216 20.096 1.00 0.00 O +HETATM16147 H1 HOH B2034 -9.536 6.639 26.643 1.00 0.00 H +HETATM16148 H1 HOH B2034 49.058 24.491 19.270 1.00 0.00 H +HETATM16149 H2 HOH B2034 -9.525 5.427 25.735 1.00 0.00 H +HETATM16150 H2 HOH B2034 48.230 23.387 19.891 1.00 0.00 H +HETATM16151 O HOH B2035 -17.940 -10.945 26.523 1.00 0.00 O +HETATM16152 O HOH B2035 42.839 17.820 22.241 1.00 0.00 O +HETATM16153 H1 HOH B2035 -18.718 -10.390 26.466 1.00 0.00 H +HETATM16154 H1 HOH B2035 42.270 18.572 22.406 1.00 0.00 H +HETATM16155 H2 HOH B2035 -18.179 -11.743 26.051 1.00 0.00 H +HETATM16156 H2 HOH B2035 43.597 17.963 22.807 1.00 0.00 H +HETATM16157 O HOH B2036 -6.398 -9.990 21.195 1.00 0.00 O +HETATM16158 O HOH B2036 40.523 28.667 23.346 1.00 0.00 O +HETATM16159 H1 HOH B2036 -5.808 -9.246 21.320 1.00 0.00 H +HETATM16160 H1 HOH B2036 40.920 29.512 23.559 1.00 0.00 H +HETATM16161 H2 HOH B2036 -6.146 -10.613 21.876 1.00 0.00 H +HETATM16162 H2 HOH B2036 41.037 28.340 22.608 1.00 0.00 H +HETATM16163 O HOH B2037 -9.808 -8.854 29.360 1.00 0.00 O +HETATM16164 O HOH B2037 36.506 38.947 18.072 1.00 0.00 O +HETATM16165 H1 HOH B2037 -9.059 -8.264 29.271 1.00 0.00 H +HETATM16166 H1 HOH B2037 36.806 39.459 17.321 1.00 0.00 H +HETATM16167 H2 HOH B2037 -9.530 -9.661 28.926 1.00 0.00 H +HETATM16168 H2 HOH B2037 36.666 38.037 17.822 1.00 0.00 H +HETATM16169 O HOH B2038 -18.477 -0.837 27.352 1.00 0.00 O +HETATM16170 O HOH B2038 42.537 14.384 32.326 1.00 0.00 O +HETATM16171 H1 HOH B2038 -19.140 -0.592 27.997 1.00 0.00 H +HETATM16172 H1 HOH B2038 42.055 14.936 31.711 1.00 0.00 H +HETATM16173 H2 HOH B2038 -18.949 -1.373 26.715 1.00 0.00 H +HETATM16174 H2 HOH B2038 41.910 14.199 33.025 1.00 0.00 H +HETATM16175 O HOH B2039 -13.839 -15.349 27.940 1.00 0.00 O +HETATM16176 O HOH B2039 51.780 26.649 23.768 1.00 0.00 O +HETATM16177 H1 HOH B2039 -13.925 -14.678 27.262 1.00 0.00 H +HETATM16178 H1 HOH B2039 51.075 26.355 23.190 1.00 0.00 H +HETATM16179 H2 HOH B2039 -12.992 -15.171 28.348 1.00 0.00 H +HETATM16180 H2 HOH B2039 51.338 26.891 24.582 1.00 0.00 H +HETATM16181 O HOH B2040 -15.999 3.278 30.041 1.00 0.00 O +HETATM16182 O HOH B2040 51.071 9.975 30.084 1.00 0.00 O +HETATM16183 H1 HOH B2040 -15.208 3.748 29.777 1.00 0.00 H +HETATM16184 H1 HOH B2040 51.736 9.325 30.313 1.00 0.00 H +HETATM16185 H2 HOH B2040 -16.718 3.812 29.704 1.00 0.00 H +HETATM16186 H2 HOH B2040 51.216 10.694 30.698 1.00 0.00 H +HETATM16187 O HOH B2041 -16.370 -6.385 21.142 1.00 0.00 O +HETATM16188 O HOH B2041 50.024 28.009 27.595 1.00 0.00 O +HETATM16189 H1 HOH B2041 -15.688 -5.771 20.871 1.00 0.00 H +HETATM16190 H1 HOH B2041 49.999 27.957 28.550 1.00 0.00 H +HETATM16191 H2 HOH B2041 -16.446 -6.258 22.088 1.00 0.00 H +HETATM16192 H2 HOH B2041 49.915 27.103 27.303 1.00 0.00 H +HETATM16193 O HOH B2042 -15.780 -0.178 28.512 1.00 0.00 O +HETATM16194 O HOH B2042 50.261 32.957 27.021 1.00 0.00 O +HETATM16195 H1 HOH B2042 -16.680 -0.503 28.477 1.00 0.00 H +HETATM16196 H1 HOH B2042 50.449 33.422 26.205 1.00 0.00 H +HETATM16197 H2 HOH B2042 -15.871 0.769 28.620 1.00 0.00 H +HETATM16198 H2 HOH B2042 50.384 32.033 26.804 1.00 0.00 H +HETATM16199 O HOH B2043 -15.866 9.364 21.575 1.00 0.00 O +HETATM16200 O HOH B2043 50.944 21.869 33.189 1.00 0.00 O +HETATM16201 H1 HOH B2043 -15.112 9.630 21.048 1.00 0.00 H +HETATM16202 H1 HOH B2043 50.563 22.627 33.633 1.00 0.00 H +HETATM16203 H2 HOH B2043 -15.710 9.760 22.432 1.00 0.00 H +HETATM16204 H2 HOH B2043 51.801 21.756 33.600 1.00 0.00 H +HETATM16205 O HOH B2044 -20.334 7.070 26.808 1.00 0.00 O +HETATM16206 O HOH B2044 45.344 27.078 17.499 1.00 0.00 O +HETATM16207 H1 HOH B2044 -19.399 6.862 26.810 1.00 0.00 H +HETATM16208 H1 HOH B2044 46.109 26.703 17.063 1.00 0.00 H +HETATM16209 H2 HOH B2044 -20.372 8.001 26.590 1.00 0.00 H +HETATM16210 H2 HOH B2044 45.706 27.575 18.233 1.00 0.00 H +HETATM16211 O HOH B2045 -6.515 -14.389 23.175 1.00 0.00 O +HETATM16212 O HOH B2045 50.015 30.749 17.906 1.00 0.00 O +HETATM16213 H1 HOH B2045 -5.598 -14.574 22.973 1.00 0.00 H +HETATM16214 H1 HOH B2045 49.145 31.034 17.627 1.00 0.00 H +HETATM16215 H2 HOH B2045 -7.004 -14.779 22.451 1.00 0.00 H +HETATM16216 H2 HOH B2045 50.477 30.555 17.091 1.00 0.00 H +HETATM16217 O HOH B2046 0.449 -12.756 25.465 1.00 0.00 O +HETATM16218 O HOH B2046 46.405 19.781 32.210 1.00 0.00 O +HETATM16219 H1 HOH B2046 0.559 -13.455 24.820 1.00 0.00 H +HETATM16220 H1 HOH B2046 47.338 19.974 32.116 1.00 0.00 H +HETATM16221 H2 HOH B2046 1.127 -12.118 25.245 1.00 0.00 H +HETATM16222 H2 HOH B2046 46.375 19.003 32.766 1.00 0.00 H +HETATM16223 O HOH B2047 -14.722 -8.344 24.731 1.00 0.00 O +HETATM16224 O HOH B2047 51.462 13.125 18.348 1.00 0.00 O +HETATM16225 H1 HOH B2047 -13.968 -7.908 25.128 1.00 0.00 H +HETATM16226 H1 HOH B2047 52.021 12.349 18.310 1.00 0.00 H +HETATM16227 H2 HOH B2047 -15.094 -8.872 25.437 1.00 0.00 H +HETATM16228 H2 HOH B2047 51.117 13.216 17.460 1.00 0.00 H +HETATM16229 O HOH B2048 -6.033 -11.550 33.871 1.00 0.00 O +HETATM16230 O HOH B2048 49.521 29.534 34.105 1.00 0.00 O +HETATM16231 H1 HOH B2048 -6.177 -10.735 34.352 1.00 0.00 H +HETATM16232 H1 HOH B2048 49.448 30.339 33.592 1.00 0.00 H +HETATM16233 H2 HOH B2048 -5.117 -11.770 34.040 1.00 0.00 H +HETATM16234 H2 HOH B2048 50.333 29.128 33.800 1.00 0.00 H +HETATM16235 O HOH B2049 -16.548 -10.481 18.757 1.00 0.00 O +HETATM16236 O HOH B2049 46.147 16.992 32.782 1.00 0.00 O +HETATM16237 H1 HOH B2049 -15.673 -10.791 18.989 1.00 0.00 H +HETATM16238 H1 HOH B2049 46.172 16.138 33.214 1.00 0.00 H +HETATM16239 H2 HOH B2049 -17.002 -10.392 19.595 1.00 0.00 H +HETATM16240 H2 HOH B2049 45.769 16.814 31.921 1.00 0.00 H +HETATM16241 O HOH B2050 2.761 -6.696 23.431 1.00 0.00 O +HETATM16242 O HOH B2050 45.458 37.043 22.256 1.00 0.00 O +HETATM16243 H1 HOH B2050 1.841 -6.462 23.309 1.00 0.00 H +HETATM16244 H1 HOH B2050 44.561 37.261 22.002 1.00 0.00 H +HETATM16245 H2 HOH B2050 3.159 -5.912 23.809 1.00 0.00 H +HETATM16246 H2 HOH B2050 45.996 37.357 21.529 1.00 0.00 H +HETATM16247 O HOH B2051 -18.996 -14.335 21.395 1.00 0.00 O +HETATM16248 O HOH B2051 36.750 15.868 26.496 1.00 0.00 O +HETATM16249 H1 HOH B2051 -18.434 -13.593 21.172 1.00 0.00 H +HETATM16250 H1 HOH B2051 36.277 16.135 25.708 1.00 0.00 H +HETATM16251 H2 HOH B2051 -19.245 -14.182 22.307 1.00 0.00 H +HETATM16252 H2 HOH B2051 37.549 16.395 26.487 1.00 0.00 H +HETATM16253 O HOH B2052 -0.785 -8.910 20.196 1.00 0.00 O +HETATM16254 O HOH B2052 46.715 35.521 24.180 1.00 0.00 O +HETATM16255 H1 HOH B2052 -1.677 -8.564 20.178 1.00 0.00 H +HETATM16256 H1 HOH B2052 46.522 36.003 24.983 1.00 0.00 H +HETATM16257 H2 HOH B2052 -0.260 -8.242 19.755 1.00 0.00 H +HETATM16258 H2 HOH B2052 46.388 36.084 23.478 1.00 0.00 H +HETATM16259 O HOH B2053 -4.245 -2.772 34.112 1.00 0.00 O +HETATM16260 O HOH B2053 38.303 28.597 27.831 1.00 0.00 O +HETATM16261 H1 HOH B2053 -3.515 -2.169 33.973 1.00 0.00 H +HETATM16262 H1 HOH B2053 38.812 29.144 28.429 1.00 0.00 H +HETATM16263 H2 HOH B2053 -4.107 -3.117 34.994 1.00 0.00 H +HETATM16264 H2 HOH B2053 38.683 28.767 26.969 1.00 0.00 H +HETATM16265 O HOH B2054 -6.649 -11.171 31.386 1.00 0.00 O +HETATM16266 O HOH B2054 49.595 25.346 22.646 1.00 0.00 O +HETATM16267 H1 HOH B2054 -6.164 -10.346 31.388 1.00 0.00 H +HETATM16268 H1 HOH B2054 49.746 24.408 22.532 1.00 0.00 H +HETATM16269 H2 HOH B2054 -6.609 -11.475 32.293 1.00 0.00 H +HETATM16270 H2 HOH B2054 49.011 25.584 21.926 1.00 0.00 H +HETATM16271 O HOH B2055 -7.313 -15.895 20.549 1.00 0.00 O +HETATM16272 O HOH B2055 37.796 14.491 28.945 1.00 0.00 O +HETATM16273 H1 HOH B2055 -7.049 -16.758 20.868 1.00 0.00 H +HETATM16274 H1 HOH B2055 37.320 14.832 28.188 1.00 0.00 H +HETATM16275 H2 HOH B2055 -8.039 -16.073 19.950 1.00 0.00 H +HETATM16276 H2 HOH B2055 37.472 15.005 29.684 1.00 0.00 H +HETATM16277 O HOH B2056 -15.072 -15.437 33.534 1.00 0.00 O +HETATM16278 O HOH B2056 45.350 37.884 25.471 1.00 0.00 O +HETATM16279 H1 HOH B2056 -15.894 -15.420 33.044 1.00 0.00 H +HETATM16280 H1 HOH B2056 45.050 37.876 24.563 1.00 0.00 H +HETATM16281 H2 HOH B2056 -15.341 -15.476 34.452 1.00 0.00 H +HETATM16282 H2 HOH B2056 44.775 38.512 25.908 1.00 0.00 H +HETATM16283 O HOH B2057 -14.087 -10.299 29.453 1.00 0.00 O +HETATM16284 O HOH B2057 49.488 16.553 19.325 1.00 0.00 O +HETATM16285 H1 HOH B2057 -13.531 -11.071 29.345 1.00 0.00 H +HETATM16286 H1 HOH B2057 48.696 17.016 19.049 1.00 0.00 H +HETATM16287 H2 HOH B2057 -14.189 -10.208 30.401 1.00 0.00 H +HETATM16288 H2 HOH B2057 49.179 15.908 19.961 1.00 0.00 H +HETATM16289 O HOH B2058 4.459 -12.914 19.143 1.00 0.00 O +HETATM16290 O HOH B2058 46.134 29.681 22.965 1.00 0.00 O +HETATM16291 H1 HOH B2058 4.498 -13.208 20.053 1.00 0.00 H +HETATM16292 H1 HOH B2058 45.484 29.328 22.358 1.00 0.00 H +HETATM16293 H2 HOH B2058 5.168 -13.389 18.708 1.00 0.00 H +HETATM16294 H2 HOH B2058 45.623 30.192 23.593 1.00 0.00 H +HETATM16295 O HOH B2059 -2.795 -10.093 30.413 1.00 0.00 O +HETATM16296 O HOH B2059 48.719 14.940 21.519 1.00 0.00 O +HETATM16297 H1 HOH B2059 -3.570 -9.671 30.784 1.00 0.00 H +HETATM16298 H1 HOH B2059 49.311 14.931 22.271 1.00 0.00 H +HETATM16299 H2 HOH B2059 -2.672 -9.667 29.565 1.00 0.00 H +HETATM16300 H2 HOH B2059 48.026 14.322 21.752 1.00 0.00 H +HETATM16301 O HOH B2060 -18.698 3.434 16.937 1.00 0.00 O +HETATM16302 O HOH B2060 35.666 31.292 21.554 1.00 0.00 O +HETATM16303 H1 HOH B2060 -18.277 3.683 17.760 1.00 0.00 H +HETATM16304 H1 HOH B2060 36.559 30.969 21.438 1.00 0.00 H +HETATM16305 H2 HOH B2060 -17.988 3.079 16.403 1.00 0.00 H +HETATM16306 H2 HOH B2060 35.118 30.651 21.100 1.00 0.00 H +HETATM16307 O HOH B2061 -21.344 -1.918 18.288 1.00 0.00 O +HETATM16308 O HOH B2061 51.389 35.696 21.601 1.00 0.00 O +HETATM16309 H1 HOH B2061 -21.215 -0.970 18.317 1.00 0.00 H +HETATM16310 H1 HOH B2061 51.269 34.914 21.061 1.00 0.00 H +HETATM16311 H2 HOH B2061 -20.499 -2.267 18.007 1.00 0.00 H +HETATM16312 H2 HOH B2061 50.548 35.813 22.044 1.00 0.00 H +HETATM16313 O HOH B2062 -20.817 -7.404 20.130 1.00 0.00 O +HETATM16314 O HOH B2062 49.846 30.143 30.046 1.00 0.00 O +HETATM16315 H1 HOH B2062 -21.650 -7.772 20.427 1.00 0.00 H +HETATM16316 H1 HOH B2062 50.089 31.030 29.780 1.00 0.00 H +HETATM16317 H2 HOH B2062 -20.910 -6.461 20.266 1.00 0.00 H +HETATM16318 H2 HOH B2062 50.673 29.733 30.300 1.00 0.00 H +HETATM16319 O HOH B2063 -4.256 -16.349 31.882 1.00 0.00 O +HETATM16320 O HOH B2063 40.306 32.304 33.440 1.00 0.00 O +HETATM16321 H1 HOH B2063 -3.764 -15.685 31.399 1.00 0.00 H +HETATM16322 H1 HOH B2063 40.905 33.050 33.471 1.00 0.00 H +HETATM16323 H2 HOH B2063 -5.108 -16.380 31.447 1.00 0.00 H +HETATM16324 H2 HOH B2063 40.839 31.558 33.716 1.00 0.00 H +HETATM16325 O HOH B2064 -21.736 -10.998 29.510 1.00 0.00 O +HETATM16326 O HOH B2064 41.426 31.211 23.620 1.00 0.00 O +HETATM16327 H1 HOH B2064 -22.247 -10.377 30.028 1.00 0.00 H +HETATM16328 H1 HOH B2064 42.082 31.594 24.202 1.00 0.00 H +HETATM16329 H2 HOH B2064 -22.388 -11.579 29.120 1.00 0.00 H +HETATM16330 H2 HOH B2064 40.610 31.249 24.119 1.00 0.00 H +HETATM16331 O HOH B2065 -14.252 -18.423 20.267 1.00 0.00 O +HETATM16332 O HOH B2065 37.938 28.601 22.379 1.00 0.00 O +HETATM16333 H1 HOH B2065 -14.802 -18.352 19.486 1.00 0.00 H +HETATM16334 H1 HOH B2065 37.291 28.440 23.067 1.00 0.00 H +HETATM16335 H2 HOH B2065 -13.398 -18.092 19.989 1.00 0.00 H +HETATM16336 H2 HOH B2065 38.783 28.466 22.808 1.00 0.00 H +HETATM16337 O HOH B2066 0.396 -14.116 34.001 1.00 0.00 O +HETATM16338 O HOH B2066 49.934 38.596 24.227 1.00 0.00 O +HETATM16339 H1 HOH B2066 -0.543 -14.156 33.819 1.00 0.00 H +HETATM16340 H1 HOH B2066 50.384 37.961 24.783 1.00 0.00 H +HETATM16341 H2 HOH B2066 0.810 -14.445 33.203 1.00 0.00 H +HETATM16342 H2 HOH B2066 49.595 38.078 23.497 1.00 0.00 H +HETATM16343 O HOH B2067 -19.215 -8.717 31.973 1.00 0.00 O +HETATM16344 O HOH B2067 42.124 28.718 19.235 1.00 0.00 O +HETATM16345 H1 HOH B2067 -19.979 -9.137 32.367 1.00 0.00 H +HETATM16346 H1 HOH B2067 41.532 29.333 18.802 1.00 0.00 H +HETATM16347 H2 HOH B2067 -18.465 -9.163 32.368 1.00 0.00 H +HETATM16348 H2 HOH B2067 41.625 27.903 19.290 1.00 0.00 H +HETATM16349 O HOH B2068 -16.570 -3.642 23.919 1.00 0.00 O +HETATM16350 O HOH B2068 42.893 32.903 20.247 1.00 0.00 O +HETATM16351 H1 HOH B2068 -16.757 -4.572 24.044 1.00 0.00 H +HETATM16352 H1 HOH B2068 43.201 33.666 19.759 1.00 0.00 H +HETATM16353 H2 HOH B2068 -16.539 -3.281 24.805 1.00 0.00 H +HETATM16354 H2 HOH B2068 43.274 33.006 21.119 1.00 0.00 H +HETATM16355 O HOH B2069 -11.338 -5.784 20.096 1.00 0.00 O +HETATM16356 O HOH B2069 46.004 33.292 33.973 1.00 0.00 O +HETATM16357 H1 HOH B2069 -10.942 -5.509 19.270 1.00 0.00 H +HETATM16358 H1 HOH B2069 45.256 33.021 34.505 1.00 0.00 H +HETATM16359 H2 HOH B2069 -11.770 -6.613 19.891 1.00 0.00 H +HETATM16360 H2 HOH B2069 46.142 32.565 33.365 1.00 0.00 H +HETATM16361 O HOH B2070 -17.161 -12.180 22.241 1.00 0.00 O +HETATM16362 O HOH B2070 51.073 34.915 30.869 1.00 0.00 O +HETATM16363 H1 HOH B2070 -17.730 -11.428 22.406 1.00 0.00 H +HETATM16364 H1 HOH B2070 51.874 35.025 30.357 1.00 0.00 H +HETATM16365 H2 HOH B2070 -16.403 -12.037 22.807 1.00 0.00 H +HETATM16366 H2 HOH B2070 50.709 34.082 30.569 1.00 0.00 H +HETATM16367 O HOH B2071 5.744 -12.021 28.277 1.00 0.00 O +HETATM16368 O HOH B2071 44.795 15.252 22.603 1.00 0.00 O +HETATM16369 H1 HOH B2071 5.821 -12.935 28.002 1.00 0.00 H +HETATM16370 H1 HOH B2071 44.479 15.485 21.730 1.00 0.00 H +HETATM16371 H2 HOH B2071 4.922 -11.722 27.889 1.00 0.00 H +HETATM16372 H2 HOH B2071 45.047 14.332 22.530 1.00 0.00 H +HETATM16373 O HOH B2072 -3.307 -10.546 18.869 1.00 0.00 O +HETATM16374 O HOH B2072 39.901 29.961 29.424 1.00 0.00 O +HETATM16375 H1 HOH B2072 -2.839 -11.169 19.424 1.00 0.00 H +HETATM16376 H1 HOH B2072 39.472 30.770 29.701 1.00 0.00 H +HETATM16377 H2 HOH B2072 -2.827 -10.555 18.040 1.00 0.00 H +HETATM16378 H2 HOH B2072 40.662 29.884 30.000 1.00 0.00 H +HETATM16379 O HOH B2073 -19.477 -1.333 23.346 1.00 0.00 O +HETATM16380 O HOH B2073 38.875 25.298 20.065 1.00 0.00 O +HETATM16381 H1 HOH B2073 -19.080 -0.488 23.559 1.00 0.00 H +HETATM16382 H1 HOH B2073 39.264 25.956 19.489 1.00 0.00 H +HETATM16383 H2 HOH B2073 -18.963 -1.660 22.608 1.00 0.00 H +HETATM16384 H2 HOH B2073 39.428 25.306 20.846 1.00 0.00 H +HETATM16385 O HOH B2074 -23.494 8.947 18.072 1.00 0.00 O +HETATM16386 O HOH B2074 39.807 27.595 25.784 1.00 0.00 O +HETATM16387 H1 HOH B2074 -23.194 9.459 17.321 1.00 0.00 H +HETATM16388 H1 HOH B2074 39.859 27.976 24.908 1.00 0.00 H +HETATM16389 H2 HOH B2074 -23.334 8.037 17.822 1.00 0.00 H +HETATM16390 H2 HOH B2074 39.220 26.846 25.686 1.00 0.00 H +HETATM16391 O HOH B2075 -17.463 -15.616 32.326 1.00 0.00 O +HETATM16392 O HOH B2075 46.792 39.177 30.954 1.00 0.00 O +HETATM16393 H1 HOH B2075 -17.945 -15.064 31.711 1.00 0.00 H +HETATM16394 H1 HOH B2075 47.588 38.836 31.362 1.00 0.00 H +HETATM16395 H2 HOH B2075 -18.090 -15.801 33.025 1.00 0.00 H +HETATM16396 H2 HOH B2075 46.457 39.820 31.580 1.00 0.00 H +HETATM16397 O HOH B2076 -8.220 -3.351 23.768 1.00 0.00 O +HETATM16398 O HOH B2076 46.899 39.238 17.609 1.00 0.00 O +HETATM16399 H1 HOH B2076 -8.925 -3.645 23.190 1.00 0.00 H +HETATM16400 H1 HOH B2076 46.772 38.915 16.717 1.00 0.00 H +HETATM16401 H2 HOH B2076 -8.662 -3.109 24.582 1.00 0.00 H +HETATM16402 H2 HOH B2076 46.354 40.024 17.659 1.00 0.00 H +HETATM16403 O HOH B2077 -8.929 -20.025 30.084 1.00 0.00 O +HETATM16404 O HOH B2077 42.333 34.681 23.879 1.00 0.00 O +HETATM16405 H1 HOH B2077 -8.264 -20.675 30.313 1.00 0.00 H +HETATM16406 H1 HOH B2077 42.942 34.198 23.321 1.00 0.00 H +HETATM16407 H2 HOH B2077 -8.784 -19.306 30.698 1.00 0.00 H +HETATM16408 H2 HOH B2077 41.680 35.033 23.274 1.00 0.00 H +HETATM16409 O HOH B2078 -9.976 -1.991 27.595 1.00 0.00 O +HETATM16410 O HOH B2078 36.409 27.592 19.925 1.00 0.00 O +HETATM16411 H1 HOH B2078 -10.001 -2.043 28.550 1.00 0.00 H +HETATM16412 H1 HOH B2078 37.003 27.647 20.674 1.00 0.00 H +HETATM16413 H2 HOH B2078 -10.085 -2.897 27.303 1.00 0.00 H +HETATM16414 H2 HOH B2078 36.934 27.883 19.180 1.00 0.00 H +HETATM16415 O HOH B2079 -9.739 2.957 27.021 1.00 0.00 O +HETATM16416 O HOH B2079 42.541 35.870 29.872 1.00 0.00 O +HETATM16417 H1 HOH B2079 -9.551 3.422 26.205 1.00 0.00 H +HETATM16418 H1 HOH B2079 42.389 36.806 30.000 1.00 0.00 H +HETATM16419 H2 HOH B2079 -9.616 2.033 26.804 1.00 0.00 H +HETATM16420 H2 HOH B2079 43.489 35.768 29.956 1.00 0.00 H +HETATM16421 O HOH B2080 -9.056 -8.131 33.189 1.00 0.00 O +HETATM16422 O HOH B2080 45.597 35.319 28.370 1.00 0.00 O +HETATM16423 H1 HOH B2080 -9.437 -7.373 33.633 1.00 0.00 H +HETATM16424 H1 HOH B2080 45.689 36.018 29.018 1.00 0.00 H +HETATM16425 H2 HOH B2080 -8.199 -8.244 33.600 1.00 0.00 H +HETATM16426 H2 HOH B2080 45.159 35.737 27.628 1.00 0.00 H +HETATM16427 O HOH B2081 -14.656 -2.922 17.499 1.00 0.00 O +HETATM16428 O HOH B2081 48.484 11.866 26.463 1.00 0.00 O +HETATM16429 H1 HOH B2081 -13.891 -3.297 17.063 1.00 0.00 H +HETATM16430 H1 HOH B2081 49.262 11.370 26.719 1.00 0.00 H +HETATM16431 H2 HOH B2081 -14.294 -2.425 18.233 1.00 0.00 H +HETATM16432 H2 HOH B2081 48.267 12.388 27.235 1.00 0.00 H +HETATM16433 O HOH B2082 -9.985 0.749 17.906 1.00 0.00 O +HETATM16434 O HOH B2082 46.534 32.086 18.800 1.00 0.00 O +HETATM16435 H1 HOH B2082 -10.855 1.034 17.627 1.00 0.00 H +HETATM16436 H1 HOH B2082 46.499 31.202 18.434 1.00 0.00 H +HETATM16437 H2 HOH B2082 -9.523 0.555 17.091 1.00 0.00 H +HETATM16438 H2 HOH B2082 46.062 32.627 18.167 1.00 0.00 H +HETATM16439 O HOH B2083 -13.595 -10.219 32.210 1.00 0.00 O +HETATM16440 O HOH B2083 36.243 24.557 19.288 1.00 0.00 O +HETATM16441 H1 HOH B2083 -12.662 -10.026 32.116 1.00 0.00 H +HETATM16442 H1 HOH B2083 35.614 25.268 19.407 1.00 0.00 H +HETATM16443 H2 HOH B2083 -13.625 -10.997 32.766 1.00 0.00 H +HETATM16444 H2 HOH B2083 37.094 24.957 19.465 1.00 0.00 H +HETATM16445 O HOH B2084 -4.544 -4.437 29.942 1.00 0.00 O +HETATM16446 O HOH B2084 51.481 33.697 24.794 1.00 0.00 O +HETATM16447 H1 HOH B2084 -3.785 -4.485 30.523 1.00 0.00 H +HETATM16448 H1 HOH B2084 51.542 33.587 23.845 1.00 0.00 H +HETATM16449 H2 HOH B2084 -5.078 -5.195 30.181 1.00 0.00 H +HETATM16450 H2 HOH B2084 52.385 33.824 25.080 1.00 0.00 H +HETATM16451 O HOH B2085 2.558 -8.278 18.716 1.00 0.00 O +HETATM16452 O HOH B2085 39.993 32.376 27.760 1.00 0.00 O +HETATM16453 H1 HOH B2085 2.549 -7.703 19.482 1.00 0.00 H +HETATM16454 H1 HOH B2085 39.454 32.826 28.411 1.00 0.00 H +HETATM16455 H2 HOH B2085 3.262 -8.902 18.891 1.00 0.00 H +HETATM16456 H2 HOH B2085 40.684 33.003 27.546 1.00 0.00 H +HETATM16457 O HOH B2086 -8.538 -16.875 18.348 1.00 0.00 O +HETATM16458 O HOH B2086 47.258 33.073 28.080 1.00 0.00 O +HETATM16459 H1 HOH B2086 -7.979 -17.651 18.310 1.00 0.00 H +HETATM16460 H1 HOH B2086 47.542 33.067 27.166 1.00 0.00 H +HETATM16461 H2 HOH B2086 -8.883 -16.784 17.460 1.00 0.00 H +HETATM16462 H2 HOH B2086 46.578 33.746 28.116 1.00 0.00 H +HETATM16463 O HOH B2087 -10.479 -0.466 34.105 1.00 0.00 O +HETATM16464 O HOH B2087 38.936 32.163 31.029 1.00 0.00 O +HETATM16465 H1 HOH B2087 -10.552 0.339 33.592 1.00 0.00 H +HETATM16466 H1 HOH B2087 39.273 32.919 30.548 1.00 0.00 H +HETATM16467 H2 HOH B2087 -9.667 -0.872 33.800 1.00 0.00 H +HETATM16468 H2 HOH B2087 39.446 32.146 31.839 1.00 0.00 H +HETATM16469 O HOH B2088 -13.853 -13.008 32.782 1.00 0.00 O +HETATM16470 O HOH B2088 36.410 26.501 32.772 1.00 0.00 O +HETATM16471 H1 HOH B2088 -13.828 -13.862 33.214 1.00 0.00 H +HETATM16472 H1 HOH B2088 35.806 26.067 33.375 1.00 0.00 H +HETATM16473 H2 HOH B2088 -14.231 -13.186 31.921 1.00 0.00 H +HETATM16474 H2 HOH B2088 35.935 27.276 32.473 1.00 0.00 H +HETATM16475 O HOH B2089 -7.473 9.758 22.533 1.00 0.00 O +HETATM16476 O HOH B2089 42.367 33.992 26.840 1.00 0.00 O +HETATM16477 H1 HOH B2089 -7.622 9.023 23.129 1.00 0.00 H +HETATM16478 H1 HOH B2089 42.467 34.900 27.125 1.00 0.00 H +HETATM16479 H2 HOH B2089 -7.756 9.434 21.678 1.00 0.00 H +HETATM16480 H2 HOH B2089 42.497 34.022 25.892 1.00 0.00 H +HETATM16481 O HOH B2090 -14.542 7.043 22.256 1.00 0.00 O +HETATM16482 O HOH B2090 46.061 11.258 32.577 1.00 0.00 O +HETATM16483 H1 HOH B2090 -15.439 7.261 22.002 1.00 0.00 H +HETATM16484 H1 HOH B2090 46.227 11.286 33.520 1.00 0.00 H +HETATM16485 H2 HOH B2090 -14.004 7.357 21.529 1.00 0.00 H +HETATM16486 H2 HOH B2090 46.336 12.118 32.260 1.00 0.00 H +HETATM16487 O HOH B2091 -23.250 -14.132 26.496 1.00 0.00 O +HETATM16488 O HOH B2091 38.734 31.760 25.035 1.00 0.00 O +HETATM16489 H1 HOH B2091 -23.723 -13.865 25.708 1.00 0.00 H +HETATM16490 H1 HOH B2091 39.047 32.517 25.531 1.00 0.00 H +HETATM16491 H2 HOH B2091 -22.451 -13.605 26.487 1.00 0.00 H +HETATM16492 H2 HOH B2091 37.780 31.837 25.056 1.00 0.00 H +HETATM16493 O HOH B2092 -13.285 5.521 24.180 1.00 0.00 O +HETATM16494 O HOH B2092 42.690 31.264 26.132 1.00 0.00 O +HETATM16495 H1 HOH B2092 -13.478 6.003 24.983 1.00 0.00 H +HETATM16496 H1 HOH B2092 42.891 32.026 26.676 1.00 0.00 H +HETATM16497 H2 HOH B2092 -13.612 6.084 23.478 1.00 0.00 H +HETATM16498 H2 HOH B2092 42.177 30.691 26.702 1.00 0.00 H +HETATM16499 O HOH B2093 -21.697 -1.403 27.831 1.00 0.00 O +HETATM16500 O HOH B2093 47.694 38.701 26.559 1.00 0.00 O +HETATM16501 H1 HOH B2093 -21.188 -0.856 28.429 1.00 0.00 H +HETATM16502 H1 HOH B2093 46.856 38.353 26.253 1.00 0.00 H +HETATM16503 H2 HOH B2093 -21.317 -1.233 26.969 1.00 0.00 H +HETATM16504 H2 HOH B2093 48.149 38.967 25.760 1.00 0.00 H +HETATM16505 O HOH B2094 -10.405 -4.654 22.646 1.00 0.00 O +HETATM16506 O HOH B2094 46.898 35.909 33.381 1.00 0.00 O +HETATM16507 H1 HOH B2094 -10.254 -5.592 22.532 1.00 0.00 H +HETATM16508 H1 HOH B2094 47.522 35.839 32.659 1.00 0.00 H +HETATM16509 H2 HOH B2094 -10.989 -4.416 21.926 1.00 0.00 H +HETATM16510 H2 HOH B2094 46.898 35.040 33.784 1.00 0.00 H +HETATM16511 O HOH B2095 -22.204 -15.509 28.945 1.00 0.00 O +HETATM16512 O HOH B2095 46.494 28.286 19.619 1.00 0.00 O +HETATM16513 H1 HOH B2095 -22.680 -15.168 28.188 1.00 0.00 H +HETATM16514 H1 HOH B2095 46.300 29.218 19.724 1.00 0.00 H +HETATM16515 H2 HOH B2095 -22.528 -14.995 29.684 1.00 0.00 H +HETATM16516 H2 HOH B2095 47.190 28.113 20.254 1.00 0.00 H +HETATM16517 O HOH B2096 -14.650 7.884 25.471 1.00 0.00 O +HETATM16518 O HOH B2096 49.272 10.257 18.702 1.00 0.00 O +HETATM16519 H1 HOH B2096 -14.950 7.876 24.563 1.00 0.00 H +HETATM16520 H1 HOH B2096 48.491 10.034 18.196 1.00 0.00 H +HETATM16521 H2 HOH B2096 -15.225 8.512 25.908 1.00 0.00 H +HETATM16522 H2 HOH B2096 49.277 11.214 18.728 1.00 0.00 H +HETATM16523 O HOH B2097 3.681 5.704 29.060 1.00 0.00 O +HETATM16524 O HOH B2097 38.802 10.397 21.429 1.00 0.00 O +HETATM16525 H1 HOH B2097 3.877 6.545 29.473 1.00 0.00 H +HETATM16526 H1 HOH B2097 39.757 10.464 21.423 1.00 0.00 H +HETATM16527 H2 HOH B2097 2.727 5.692 28.980 1.00 0.00 H +HETATM16528 H2 HOH B2097 38.506 11.222 21.813 1.00 0.00 H +HETATM16529 O HOH B2098 -10.512 -13.447 19.325 1.00 0.00 O +HETATM16530 O HOH B2098 45.049 31.269 24.829 1.00 0.00 O +HETATM16531 H1 HOH B2098 -11.304 -12.984 19.049 1.00 0.00 H +HETATM16532 H1 HOH B2098 44.445 31.296 25.571 1.00 0.00 H +HETATM16533 H2 HOH B2098 -10.821 -14.092 19.961 1.00 0.00 H +HETATM16534 H2 HOH B2098 45.839 31.707 25.147 1.00 0.00 H +HETATM16535 O HOH B2099 -13.866 -0.319 22.965 1.00 0.00 O +HETATM16536 O HOH B2099 43.622 31.136 31.515 1.00 0.00 O +HETATM16537 H1 HOH B2099 -14.516 -0.672 22.358 1.00 0.00 H +HETATM16538 H1 HOH B2099 44.520 31.146 31.846 1.00 0.00 H +HETATM16539 H2 HOH B2099 -14.377 0.192 23.593 1.00 0.00 H +HETATM16540 H2 HOH B2099 43.606 31.816 30.842 1.00 0.00 H +HETATM16541 O HOH B2100 -11.281 -15.060 21.519 1.00 0.00 O +HETATM16542 O HOH B2100 48.579 11.119 29.390 1.00 0.00 O +HETATM16543 H1 HOH B2100 -10.689 -15.069 22.271 1.00 0.00 H +HETATM16544 H1 HOH B2100 49.202 10.419 29.587 1.00 0.00 H +HETATM16545 H2 HOH B2100 -11.974 -15.678 21.752 1.00 0.00 H +HETATM16546 H2 HOH B2100 47.735 10.778 29.685 1.00 0.00 H +HETATM16547 O HOH B2101 -24.334 1.292 21.554 1.00 0.00 O +HETATM16548 O HOH B2101 48.902 35.835 22.419 1.00 0.00 O +HETATM16549 H1 HOH B2101 -23.441 0.969 21.438 1.00 0.00 H +HETATM16550 H1 HOH B2101 48.706 35.669 23.341 1.00 0.00 H +HETATM16551 H2 HOH B2101 -24.882 0.651 21.100 1.00 0.00 H +HETATM16552 H2 HOH B2101 48.141 35.498 21.947 1.00 0.00 H +HETATM16553 O HOH B2102 -8.611 5.696 21.601 1.00 0.00 O +HETATM16554 O HOH B2102 49.596 33.010 29.606 1.00 0.00 O +HETATM16555 H1 HOH B2102 -8.731 4.914 21.061 1.00 0.00 H +HETATM16556 H1 HOH B2102 48.689 32.932 29.308 1.00 0.00 H +HETATM16557 H2 HOH B2102 -9.452 5.813 22.044 1.00 0.00 H +HETATM16558 H2 HOH B2102 50.103 33.126 28.803 1.00 0.00 H +HETATM16559 O HOH B2103 -10.154 0.143 30.046 1.00 0.00 O +HETATM16560 O HOH B2103 52.294 22.097 18.052 1.00 0.00 O +HETATM16561 H1 HOH B2103 -9.911 1.030 29.780 1.00 0.00 H +HETATM16562 H1 HOH B2103 51.772 22.852 17.779 1.00 0.00 H +HETATM16563 H2 HOH B2103 -9.327 -0.267 30.300 1.00 0.00 H +HETATM16564 H2 HOH B2103 51.860 21.779 18.844 1.00 0.00 H +HETATM16565 O HOH B2104 -19.694 2.304 33.440 1.00 0.00 O +HETATM16566 O HOH B2104 50.129 22.666 22.727 1.00 0.00 O +HETATM16567 H1 HOH B2104 -19.095 3.050 33.471 1.00 0.00 H +HETATM16568 H1 HOH B2104 50.001 22.488 23.659 1.00 0.00 H +HETATM16569 H2 HOH B2104 -19.161 1.558 33.716 1.00 0.00 H +HETATM16570 H2 HOH B2104 49.246 22.655 22.357 1.00 0.00 H +HETATM16571 O HOH B2105 -18.574 1.211 23.620 1.00 0.00 O +HETATM16572 O HOH B2105 46.524 29.564 26.792 1.00 0.00 O +HETATM16573 H1 HOH B2105 -17.918 1.594 24.202 1.00 0.00 H +HETATM16574 H1 HOH B2105 45.732 29.621 27.326 1.00 0.00 H +HETATM16575 H2 HOH B2105 -19.390 1.249 24.119 1.00 0.00 H +HETATM16576 H2 HOH B2105 47.238 29.747 27.403 1.00 0.00 H +HETATM16577 O HOH B2106 -6.887 7.486 24.595 1.00 0.00 O +HETATM16578 O HOH B2106 42.397 38.287 31.088 1.00 0.00 O +HETATM16579 H1 HOH B2106 -7.733 7.103 24.825 1.00 0.00 H +HETATM16580 H1 HOH B2106 42.988 39.020 31.262 1.00 0.00 H +HETATM16581 H2 HOH B2106 -6.500 6.863 23.980 1.00 0.00 H +HETATM16582 H2 HOH B2106 41.592 38.512 31.554 1.00 0.00 H +HETATM16583 O HOH B2107 -22.062 -1.399 22.379 1.00 0.00 O +HETATM16584 O HOH B2107 47.741 28.163 24.592 1.00 0.00 O +HETATM16585 H1 HOH B2107 -22.709 -1.560 23.067 1.00 0.00 H +HETATM16586 H1 HOH B2107 47.373 28.391 25.446 1.00 0.00 H +HETATM16587 H2 HOH B2107 -21.217 -1.534 22.808 1.00 0.00 H +HETATM16588 H2 HOH B2107 47.193 28.632 23.962 1.00 0.00 H +HETATM16589 O HOH B2108 -10.066 8.596 24.227 1.00 0.00 O +HETATM16590 O HOH B2108 37.082 39.525 32.748 1.00 0.00 O +HETATM16591 H1 HOH B2108 -9.616 7.961 24.783 1.00 0.00 H +HETATM16592 H1 HOH B2108 37.061 40.476 32.859 1.00 0.00 H +HETATM16593 H2 HOH B2108 -10.405 8.078 23.497 1.00 0.00 H +HETATM16594 H2 HOH B2108 37.913 39.354 32.305 1.00 0.00 H +HETATM16595 O HOH B2109 -0.053 4.530 30.961 1.00 0.00 O +HETATM16596 O HOH B2109 43.986 13.992 18.715 1.00 0.00 O +HETATM16597 H1 HOH B2109 0.525 3.797 30.753 1.00 0.00 H +HETATM16598 H1 HOH B2109 44.077 14.635 19.418 1.00 0.00 H +HETATM16599 H2 HOH B2109 0.177 5.206 30.323 1.00 0.00 H +HETATM16600 H2 HOH B2109 43.165 13.538 18.909 1.00 0.00 H +HETATM16601 O HOH B2110 -17.876 -1.282 19.235 1.00 0.00 O +HETATM16602 O HOH B2110 46.830 38.577 20.324 1.00 0.00 O +HETATM16603 H1 HOH B2110 -18.468 -0.667 18.802 1.00 0.00 H +HETATM16604 H1 HOH B2110 46.840 39.408 20.800 1.00 0.00 H +HETATM16605 H2 HOH B2110 -18.375 -2.097 19.290 1.00 0.00 H +HETATM16606 H2 HOH B2110 47.233 38.780 19.479 1.00 0.00 H +HETATM16607 O HOH B2111 -17.107 2.903 20.247 1.00 0.00 O +HETATM16608 O HOH B2111 45.839 38.248 28.817 1.00 0.00 O +HETATM16609 H1 HOH B2111 -16.799 3.666 19.759 1.00 0.00 H +HETATM16610 H1 HOH B2111 46.636 38.110 28.305 1.00 0.00 H +HETATM16611 H2 HOH B2111 -16.726 3.006 21.119 1.00 0.00 H +HETATM16612 H2 HOH B2111 46.151 38.418 29.706 1.00 0.00 H +HETATM16613 O HOH B2112 -13.996 3.292 33.973 1.00 0.00 O +HETATM16614 O HOH B2112 37.309 38.264 24.437 1.00 0.00 O +HETATM16615 H1 HOH B2112 -14.744 3.021 34.505 1.00 0.00 H +HETATM16616 H1 HOH B2112 37.978 37.755 23.981 1.00 0.00 H +HETATM16617 H2 HOH B2112 -13.858 2.565 33.365 1.00 0.00 H +HETATM16618 H2 HOH B2112 36.524 37.718 24.399 1.00 0.00 H +HETATM16619 O HOH B2113 -8.927 4.915 30.869 1.00 0.00 O +HETATM16620 O HOH B2113 38.982 34.523 25.921 1.00 0.00 O +HETATM16621 H1 HOH B2113 -8.126 5.025 30.357 1.00 0.00 H +HETATM16622 H1 HOH B2113 39.384 35.359 26.156 1.00 0.00 H +HETATM16623 H2 HOH B2113 -9.291 4.082 30.569 1.00 0.00 H +HETATM16624 H2 HOH B2113 38.146 34.763 25.520 1.00 0.00 H +HETATM16625 O HOH B2114 -15.205 -14.748 22.603 1.00 0.00 O +HETATM16626 O HOH B2114 37.041 36.569 17.251 1.00 0.00 O +HETATM16627 H1 HOH B2114 -15.521 -14.515 21.730 1.00 0.00 H +HETATM16628 H1 HOH B2114 37.817 36.882 16.786 1.00 0.00 H +HETATM16629 H2 HOH B2114 -14.953 -15.668 22.530 1.00 0.00 H +HETATM16630 H2 HOH B2114 36.863 35.710 16.869 1.00 0.00 H +HETATM16631 O HOH B2115 -20.099 -0.039 29.424 1.00 0.00 O +HETATM16632 O HOH B2115 37.140 28.874 30.461 1.00 0.00 O +HETATM16633 H1 HOH B2115 -20.528 0.770 29.701 1.00 0.00 H +HETATM16634 H1 HOH B2115 36.450 29.259 29.921 1.00 0.00 H +HETATM16635 H2 HOH B2115 -19.338 -0.116 30.000 1.00 0.00 H +HETATM16636 H2 HOH B2115 37.633 28.317 29.858 1.00 0.00 H +HETATM16637 O HOH B2116 -21.125 -4.702 20.065 1.00 0.00 O +HETATM16638 O HOH B2116 48.908 31.866 32.467 1.00 0.00 O +HETATM16639 H1 HOH B2116 -20.736 -4.044 19.489 1.00 0.00 H +HETATM16640 H1 HOH B2116 47.956 31.773 32.492 1.00 0.00 H +HETATM16641 H2 HOH B2116 -20.572 -4.694 20.846 1.00 0.00 H +HETATM16642 H2 HOH B2116 49.148 31.640 31.569 1.00 0.00 H +HETATM16643 O HOH B2117 -20.193 -2.405 25.784 1.00 0.00 O +HETATM16644 O HOH B2117 48.584 31.180 23.219 1.00 0.00 O +HETATM16645 H1 HOH B2117 -20.141 -2.024 24.908 1.00 0.00 H +HETATM16646 H1 HOH B2117 49.114 31.620 22.554 1.00 0.00 H +HETATM16647 H2 HOH B2117 -20.780 -3.154 25.686 1.00 0.00 H +HETATM16648 H2 HOH B2117 48.031 30.575 22.724 1.00 0.00 H +HETATM16649 O HOH B2118 -13.208 9.177 30.954 1.00 0.00 O +HETATM16650 O HOH B2118 39.069 15.995 18.760 1.00 0.00 O +HETATM16651 H1 HOH B2118 -12.412 8.836 31.362 1.00 0.00 H +HETATM16652 H1 HOH B2118 39.631 16.662 18.365 1.00 0.00 H +HETATM16653 H2 HOH B2118 -13.543 9.820 31.580 1.00 0.00 H +HETATM16654 H2 HOH B2118 39.604 15.613 19.456 1.00 0.00 H +HETATM16655 O HOH B2119 -13.101 9.238 17.609 1.00 0.00 O +HETATM16656 O HOH B2119 52.640 33.412 16.954 1.00 0.00 O +HETATM16657 H1 HOH B2119 -13.228 8.915 16.717 1.00 0.00 H +HETATM16658 H1 HOH B2119 53.095 34.182 17.295 1.00 0.00 H +HETATM16659 H2 HOH B2119 -13.646 10.024 17.659 1.00 0.00 H +HETATM16660 H2 HOH B2119 51.769 33.732 16.718 1.00 0.00 H +HETATM16661 O HOH B2120 -17.667 4.681 23.879 1.00 0.00 O +HETATM16662 O HOH B2120 35.765 13.373 22.692 1.00 0.00 O +HETATM16663 H1 HOH B2120 -17.058 4.198 23.321 1.00 0.00 H +HETATM16664 H1 HOH B2120 35.620 12.459 22.450 1.00 0.00 H +HETATM16665 H2 HOH B2120 -18.320 5.033 23.274 1.00 0.00 H +HETATM16666 H2 HOH B2120 35.701 13.381 23.647 1.00 0.00 H +HETATM16667 O HOH B2121 -23.591 -2.408 19.925 1.00 0.00 O +HETATM16668 O HOH B2121 40.376 36.244 18.936 1.00 0.00 O +HETATM16669 H1 HOH B2121 -22.997 -2.353 20.674 1.00 0.00 H +HETATM16670 H1 HOH B2121 40.459 35.523 19.560 1.00 0.00 H +HETATM16671 H2 HOH B2121 -23.066 -2.117 19.180 1.00 0.00 H +HETATM16672 H2 HOH B2121 39.556 36.675 19.174 1.00 0.00 H +HETATM16673 O HOH B2122 -17.459 5.870 29.872 1.00 0.00 O +HETATM16674 O HOH B2122 44.904 36.277 31.558 1.00 0.00 O +HETATM16675 H1 HOH B2122 -17.611 6.806 30.000 1.00 0.00 H +HETATM16676 H1 HOH B2122 45.359 36.071 32.374 1.00 0.00 H +HETATM16677 H2 HOH B2122 -16.511 5.768 29.956 1.00 0.00 H +HETATM16678 H2 HOH B2122 44.737 37.219 31.607 1.00 0.00 H +HETATM16679 O HOH B2123 -14.403 5.319 28.370 1.00 0.00 O +HETATM16680 O HOH B2123 52.039 37.745 32.895 1.00 0.00 O +HETATM16681 H1 HOH B2123 -14.311 6.018 29.018 1.00 0.00 H +HETATM16682 H1 HOH B2123 52.421 38.267 33.599 1.00 0.00 H +HETATM16683 H2 HOH B2123 -14.841 5.737 27.628 1.00 0.00 H +HETATM16684 H2 HOH B2123 52.610 37.902 32.142 1.00 0.00 H +HETATM16685 O HOH B2124 -11.516 -18.134 26.463 1.00 0.00 O +HETATM16686 O HOH B2124 41.146 30.678 17.489 1.00 0.00 O +HETATM16687 H1 HOH B2124 -10.738 -18.630 26.719 1.00 0.00 H +HETATM16688 H1 HOH B2124 40.241 30.717 17.179 1.00 0.00 H +HETATM16689 H2 HOH B2124 -11.733 -17.612 27.235 1.00 0.00 H +HETATM16690 H2 HOH B2124 41.497 31.551 17.315 1.00 0.00 H +HETATM16691 O HOH B2125 -13.466 2.086 18.800 1.00 0.00 O +HETATM16692 O HOH B2125 46.265 30.889 32.603 1.00 0.00 O +HETATM16693 H1 HOH B2125 -13.501 1.202 18.434 1.00 0.00 H +HETATM16694 H1 HOH B2125 46.679 30.140 33.031 1.00 0.00 H +HETATM16695 H2 HOH B2125 -13.938 2.627 18.167 1.00 0.00 H +HETATM16696 H2 HOH B2125 46.517 30.810 31.683 1.00 0.00 H +HETATM16697 O HOH B2126 -23.757 -5.443 19.288 1.00 0.00 O +HETATM16698 O HOH B2126 52.011 34.842 33.378 1.00 0.00 O +HETATM16699 H1 HOH B2126 -24.386 -4.732 19.407 1.00 0.00 H +HETATM16700 H1 HOH B2126 51.609 34.793 32.511 1.00 0.00 H +HETATM16701 H2 HOH B2126 -22.906 -5.043 19.465 1.00 0.00 H +HETATM16702 H2 HOH B2126 52.322 35.744 33.448 1.00 0.00 H +HETATM16703 O HOH B2127 -8.519 3.697 24.794 1.00 0.00 O +HETATM16704 O HOH B2127 44.361 35.100 19.639 1.00 0.00 O +HETATM16705 H1 HOH B2127 -8.458 3.587 23.845 1.00 0.00 H +HETATM16706 H1 HOH B2127 45.081 35.170 19.013 1.00 0.00 H +HETATM16707 H2 HOH B2127 -7.615 3.824 25.080 1.00 0.00 H +HETATM16708 H2 HOH B2127 43.921 35.949 19.594 1.00 0.00 H +HETATM16709 O HOH B2128 -20.007 2.376 27.760 1.00 0.00 O +HETATM16710 O HOH B2128 44.112 22.471 29.630 1.00 0.00 O +HETATM16711 H1 HOH B2128 -20.546 2.826 28.411 1.00 0.00 H +HETATM16712 H1 HOH B2128 44.386 23.025 28.900 1.00 0.00 H +HETATM16713 H2 HOH B2128 -19.316 3.003 27.546 1.00 0.00 H +HETATM16714 H2 HOH B2128 44.877 21.927 29.819 1.00 0.00 H +HETATM16715 O HOH B2129 -12.742 3.073 28.080 1.00 0.00 O +HETATM16716 O HOH B2129 40.497 31.820 21.348 1.00 0.00 O +HETATM16717 H1 HOH B2129 -12.458 3.067 27.166 1.00 0.00 H +HETATM16718 H1 HOH B2129 41.112 32.151 20.693 1.00 0.00 H +HETATM16719 H2 HOH B2129 -13.422 3.746 28.116 1.00 0.00 H +HETATM16720 H2 HOH B2129 41.016 31.749 22.150 1.00 0.00 H +HETATM16721 O HOH B2130 -21.064 2.163 31.029 1.00 0.00 O +HETATM16722 O HOH B2130 36.812 33.682 19.137 1.00 0.00 O +HETATM16723 H1 HOH B2130 -20.727 2.919 30.548 1.00 0.00 H +HETATM16724 H1 HOH B2130 37.332 33.186 18.505 1.00 0.00 H +HETATM16725 H2 HOH B2130 -20.554 2.146 31.839 1.00 0.00 H +HETATM16726 H2 HOH B2130 37.250 33.536 19.975 1.00 0.00 H +HETATM16727 O HOH B2131 -4.286 -17.154 18.273 1.00 0.00 O +HETATM16728 O HOH B2131 50.081 30.724 20.633 1.00 0.00 O +HETATM16729 H1 HOH B2131 -3.939 -17.838 17.700 1.00 0.00 H +HETATM16730 H1 HOH B2131 49.996 30.581 19.690 1.00 0.00 H +HETATM16731 H2 HOH B2131 -5.147 -17.478 18.538 1.00 0.00 H +HETATM16732 H2 HOH B2131 50.651 30.016 20.932 1.00 0.00 H +HETATM16733 O HOH B2132 -5.151 8.716 26.162 1.00 0.00 O +HETATM16734 O HOH B2132 51.426 38.537 20.108 1.00 0.00 O +HETATM16735 H1 HOH B2132 -5.690 9.104 26.851 1.00 0.00 H +HETATM16736 H1 HOH B2132 51.290 37.611 19.908 1.00 0.00 H +HETATM16737 H2 HOH B2132 -5.774 8.476 25.476 1.00 0.00 H +HETATM16738 H2 HOH B2132 50.758 38.994 19.597 1.00 0.00 H +HETATM16739 O HOH B2133 -23.590 -3.499 32.772 1.00 0.00 O +HETATM16740 O HOH B2133 44.714 10.990 18.030 1.00 0.00 O +HETATM16741 H1 HOH B2133 -24.194 -3.933 33.375 1.00 0.00 H +HETATM16742 H1 HOH B2133 44.030 10.320 18.006 1.00 0.00 H +HETATM16743 H2 HOH B2133 -24.065 -2.724 32.473 1.00 0.00 H +HETATM16744 H2 HOH B2133 44.301 11.768 17.657 1.00 0.00 H +HETATM16745 O HOH B2134 -17.633 3.992 26.840 1.00 0.00 O +HETATM16746 O HOH B2134 43.661 38.982 27.392 1.00 0.00 O +HETATM16747 H1 HOH B2134 -17.533 4.900 27.125 1.00 0.00 H +HETATM16748 H1 HOH B2134 44.240 38.660 28.082 1.00 0.00 H +HETATM16749 H2 HOH B2134 -17.503 4.022 25.892 1.00 0.00 H +HETATM16750 H2 HOH B2134 43.139 39.663 27.816 1.00 0.00 H +HETATM16751 O HOH B2135 -13.939 -18.742 32.577 1.00 0.00 O +HETATM16752 O HOH B2135 48.461 26.675 30.720 1.00 0.00 O +HETATM16753 H1 HOH B2135 -13.773 -18.714 33.520 1.00 0.00 H +HETATM16754 H1 HOH B2135 48.093 25.795 30.792 1.00 0.00 H +HETATM16755 H2 HOH B2135 -13.664 -17.882 32.260 1.00 0.00 H +HETATM16756 H2 HOH B2135 47.822 27.160 30.197 1.00 0.00 H +HETATM16757 O HOH B2136 1.966 -11.665 31.562 1.00 0.00 O +HETATM16758 O HOH B2136 50.299 17.610 22.210 1.00 0.00 O +HETATM16759 H1 HOH B2136 1.560 -10.798 31.582 1.00 0.00 H +HETATM16760 H1 HOH B2136 50.991 17.489 21.560 1.00 0.00 H +HETATM16761 H2 HOH B2136 1.228 -12.275 31.555 1.00 0.00 H +HETATM16762 H2 HOH B2136 50.028 16.721 22.439 1.00 0.00 H +HETATM16763 O HOH B2137 -21.266 1.760 25.035 1.00 0.00 O +HETATM16764 O HOH B2137 47.871 16.160 24.732 1.00 0.00 O +HETATM16765 H1 HOH B2137 -20.953 2.517 25.531 1.00 0.00 H +HETATM16766 H1 HOH B2137 48.692 15.733 24.489 1.00 0.00 H +HETATM16767 H2 HOH B2137 -22.220 1.837 25.056 1.00 0.00 H +HETATM16768 H2 HOH B2137 47.205 15.716 24.207 1.00 0.00 H +HETATM16769 O HOH B2138 -17.310 1.264 26.132 1.00 0.00 O +HETATM16770 O HOH B2138 51.498 16.831 17.515 1.00 0.00 O +HETATM16771 H1 HOH B2138 -17.109 2.026 26.676 1.00 0.00 H +HETATM16772 H1 HOH B2138 50.831 16.666 18.182 1.00 0.00 H +HETATM16773 H2 HOH B2138 -17.823 0.691 26.702 1.00 0.00 H +HETATM16774 H2 HOH B2138 52.085 17.471 17.916 1.00 0.00 H +HETATM16775 O HOH B2139 -12.306 8.701 26.559 1.00 0.00 O +HETATM16776 O HOH B2139 36.091 32.705 30.113 1.00 0.00 O +HETATM16777 H1 HOH B2139 -13.144 8.353 26.253 1.00 0.00 H +HETATM16778 H1 HOH B2139 35.841 31.797 29.943 1.00 0.00 H +HETATM16779 H2 HOH B2139 -11.851 8.967 25.760 1.00 0.00 H +HETATM16780 H2 HOH B2139 36.988 32.650 30.442 1.00 0.00 H +HETATM16781 O HOH B2140 -13.102 5.909 33.381 1.00 0.00 O +HETATM16782 O HOH B2140 52.336 16.820 20.741 1.00 0.00 O +HETATM16783 H1 HOH B2140 -12.478 5.839 32.659 1.00 0.00 H +HETATM16784 H1 HOH B2140 52.825 17.329 20.094 1.00 0.00 H +HETATM16785 H2 HOH B2140 -13.102 5.040 33.784 1.00 0.00 H +HETATM16786 H2 HOH B2140 52.413 15.914 20.441 1.00 0.00 H +HETATM16787 O HOH B2141 -13.506 -1.714 19.619 1.00 0.00 O +HETATM16788 O HOH B2141 41.059 18.739 30.201 1.00 0.00 O +HETATM16789 H1 HOH B2141 -13.700 -0.782 19.724 1.00 0.00 H +HETATM16790 H1 HOH B2141 40.173 18.658 30.553 1.00 0.00 H +HETATM16791 H2 HOH B2141 -12.810 -1.887 20.254 1.00 0.00 H +HETATM16792 H2 HOH B2141 41.035 19.537 29.672 1.00 0.00 H +HETATM16793 O HOH B2142 -10.728 -19.743 18.702 1.00 0.00 O +HETATM16794 O HOH B2142 36.871 35.196 27.944 1.00 0.00 O +HETATM16795 H1 HOH B2142 -11.509 -19.966 18.196 1.00 0.00 H +HETATM16796 H1 HOH B2142 37.512 34.613 27.537 1.00 0.00 H +HETATM16797 H2 HOH B2142 -10.723 -18.786 18.728 1.00 0.00 H +HETATM16798 H2 HOH B2142 36.069 34.676 27.992 1.00 0.00 H +HETATM16799 O HOH B2143 -21.198 -19.603 21.429 1.00 0.00 O +HETATM16800 O HOH B2143 36.187 13.251 18.961 1.00 0.00 O +HETATM16801 H1 HOH B2143 -20.243 -19.536 21.423 1.00 0.00 H +HETATM16802 H1 HOH B2143 36.532 13.756 18.225 1.00 0.00 H +HETATM16803 H2 HOH B2143 -21.494 -18.778 21.813 1.00 0.00 H +HETATM16804 H2 HOH B2143 35.248 13.184 18.787 1.00 0.00 H +HETATM16805 O HOH B2144 -14.951 1.269 24.829 1.00 0.00 O +HETATM16806 O HOH B2144 37.324 24.377 22.509 1.00 0.00 O +HETATM16807 H1 HOH B2144 -15.555 1.296 25.571 1.00 0.00 H +HETATM16808 H1 HOH B2144 36.702 24.327 21.782 1.00 0.00 H +HETATM16809 H2 HOH B2144 -14.161 1.707 25.147 1.00 0.00 H +HETATM16810 H2 HOH B2144 37.390 23.478 22.830 1.00 0.00 H +HETATM16811 O HOH B2145 4.483 3.727 27.317 1.00 0.00 O +HETATM16812 O HOH B2145 35.802 21.647 28.461 1.00 0.00 O +HETATM16813 H1 HOH B2145 3.761 3.104 27.227 1.00 0.00 H +HETATM16814 H1 HOH B2145 36.069 21.419 29.351 1.00 0.00 H +HETATM16815 H2 HOH B2145 4.174 4.361 27.964 1.00 0.00 H +HETATM16816 H2 HOH B2145 36.528 22.167 28.118 1.00 0.00 H +HETATM16817 O HOH B2146 -16.378 1.136 31.515 1.00 0.00 O +HETATM16818 O HOH B2146 52.282 19.383 23.955 1.00 0.00 O +HETATM16819 H1 HOH B2146 -15.480 1.146 31.846 1.00 0.00 H +HETATM16820 H1 HOH B2146 51.914 18.916 23.204 1.00 0.00 H +HETATM16821 H2 HOH B2146 -16.394 1.816 30.842 1.00 0.00 H +HETATM16822 H2 HOH B2146 53.186 19.075 24.010 1.00 0.00 H +HETATM16823 O HOH B2147 1.092 4.985 25.438 1.00 0.00 O +HETATM16824 O HOH B2147 40.421 35.627 22.103 1.00 0.00 O +HETATM16825 H1 HOH B2147 0.205 5.233 25.179 1.00 0.00 H +HETATM16826 H1 HOH B2147 39.981 36.451 22.315 1.00 0.00 H +HETATM16827 H2 HOH B2147 1.529 4.764 24.615 1.00 0.00 H +HETATM16828 H2 HOH B2147 39.708 35.009 21.943 1.00 0.00 H +HETATM16829 O HOH B2148 -11.421 -18.881 29.390 1.00 0.00 O +HETATM16830 O HOH B2148 35.659 16.149 24.144 1.00 0.00 O +HETATM16831 H1 HOH B2148 -10.798 -19.581 29.587 1.00 0.00 H +HETATM16832 H1 HOH B2148 35.081 15.708 23.520 1.00 0.00 H +HETATM16833 H2 HOH B2148 -12.265 -19.222 29.685 1.00 0.00 H +HETATM16834 H2 HOH B2148 36.337 16.551 23.600 1.00 0.00 H +HETATM16835 O HOH B2149 5.471 6.710 25.804 1.00 0.00 O +HETATM16836 O HOH B2149 41.039 11.453 30.956 1.00 0.00 O +HETATM16837 H1 HOH B2149 4.865 6.012 25.551 1.00 0.00 H +HETATM16838 H1 HOH B2149 41.981 11.360 30.809 1.00 0.00 H +HETATM16839 H2 HOH B2149 6.060 6.298 26.436 1.00 0.00 H +HETATM16840 H2 HOH B2149 40.748 12.059 30.275 1.00 0.00 H +HETATM16841 O HOH B2150 -11.098 5.835 22.419 1.00 0.00 O +HETATM16842 O HOH B2150 47.669 13.603 17.164 1.00 0.00 O +HETATM16843 H1 HOH B2150 -11.294 5.669 23.341 1.00 0.00 H +HETATM16844 H1 HOH B2150 47.077 14.326 16.957 1.00 0.00 H +HETATM16845 H2 HOH B2150 -11.859 5.498 21.947 1.00 0.00 H +HETATM16846 H2 HOH B2150 48.344 13.644 16.486 1.00 0.00 H +HETATM16847 O HOH B2151 -10.404 3.010 29.606 1.00 0.00 O +HETATM16848 O HOH B2151 39.813 29.075 32.417 1.00 0.00 O +HETATM16849 H1 HOH B2151 -11.311 2.932 29.308 1.00 0.00 H +HETATM16850 H1 HOH B2151 38.903 29.273 32.196 1.00 0.00 H +HETATM16851 H2 HOH B2151 -9.897 3.126 28.803 1.00 0.00 H +HETATM16852 H2 HOH B2151 39.865 29.207 33.363 1.00 0.00 H +HETATM16853 O HOH B2152 -7.706 -7.903 18.052 1.00 0.00 O +HETATM16854 O HOH B2152 47.768 17.270 29.077 1.00 0.00 O +HETATM16855 H1 HOH B2152 -8.228 -7.148 17.779 1.00 0.00 H +HETATM16856 H1 HOH B2152 48.708 17.245 28.898 1.00 0.00 H +HETATM16857 H2 HOH B2152 -8.140 -8.221 18.844 1.00 0.00 H +HETATM16858 H2 HOH B2152 47.595 16.464 29.563 1.00 0.00 H +HETATM16859 O HOH B2153 -9.871 -7.334 22.727 1.00 0.00 O +HETATM16860 O HOH B2153 38.265 18.741 25.489 1.00 0.00 O +HETATM16861 H1 HOH B2153 -9.999 -7.512 23.659 1.00 0.00 H +HETATM16862 H1 HOH B2153 38.688 18.943 26.324 1.00 0.00 H +HETATM16863 H2 HOH B2153 -10.754 -7.345 22.357 1.00 0.00 H +HETATM16864 H2 HOH B2153 37.399 19.142 25.556 1.00 0.00 H +HETATM16865 O HOH B2154 -13.476 -0.436 26.792 1.00 0.00 O +HETATM16866 O HOH B2154 41.694 13.319 20.190 1.00 0.00 O +HETATM16867 H1 HOH B2154 -14.268 -0.379 27.326 1.00 0.00 H +HETATM16868 H1 HOH B2154 41.341 14.183 20.404 1.00 0.00 H +HETATM16869 H2 HOH B2154 -12.762 -0.253 27.403 1.00 0.00 H +HETATM16870 H2 HOH B2154 41.004 12.900 19.675 1.00 0.00 H +HETATM16871 O HOH B2155 -5.346 -5.488 22.461 1.00 0.00 O +HETATM16872 O HOH B2155 41.515 20.095 22.219 1.00 0.00 O +HETATM16873 H1 HOH B2155 -5.193 -4.645 22.887 1.00 0.00 H +HETATM16874 H1 HOH B2155 41.264 20.651 22.957 1.00 0.00 H +HETATM16875 H2 HOH B2155 -5.550 -6.086 23.180 1.00 0.00 H +HETATM16876 H2 HOH B2155 41.501 20.680 21.462 1.00 0.00 H +HETATM16877 O HOH B2156 -17.603 8.287 31.088 1.00 0.00 O +HETATM16878 O HOH B2156 51.580 25.759 17.530 1.00 0.00 O +HETATM16879 H1 HOH B2156 -17.012 9.020 31.262 1.00 0.00 H +HETATM16880 H1 HOH B2156 50.698 25.421 17.683 1.00 0.00 H +HETATM16881 H2 HOH B2156 -18.408 8.512 31.554 1.00 0.00 H +HETATM16882 H2 HOH B2156 52.019 25.067 17.035 1.00 0.00 H +HETATM16883 O HOH B2157 2.981 -19.876 29.688 1.00 0.00 O +HETATM16884 O HOH B2157 52.808 34.300 28.449 1.00 0.00 O +HETATM16885 H1 HOH B2157 3.138 -20.513 30.385 1.00 0.00 H +HETATM16886 H1 HOH B2157 52.762 33.906 27.578 1.00 0.00 H +HETATM16887 H2 HOH B2157 3.565 -19.146 29.894 1.00 0.00 H +HETATM16888 H2 HOH B2157 53.505 34.953 28.381 1.00 0.00 H +HETATM16889 O HOH B2158 -12.259 -1.837 24.592 1.00 0.00 O +HETATM16890 O HOH B2158 50.699 12.924 28.828 1.00 0.00 O +HETATM16891 H1 HOH B2158 -12.627 -1.609 25.446 1.00 0.00 H +HETATM16892 H1 HOH B2158 51.559 12.516 28.725 1.00 0.00 H +HETATM16893 H2 HOH B2158 -12.807 -1.368 23.962 1.00 0.00 H +HETATM16894 H2 HOH B2158 50.205 12.310 29.372 1.00 0.00 H +HETATM16895 O HOH B2159 0.291 -0.611 29.340 1.00 0.00 O +HETATM16896 O HOH B2159 36.883 16.625 31.018 1.00 0.00 O +HETATM16897 H1 HOH B2159 0.533 -1.320 29.935 1.00 0.00 H +HETATM16898 H1 HOH B2159 35.995 16.552 31.365 1.00 0.00 H +HETATM16899 H2 HOH B2159 -0.181 -1.045 28.629 1.00 0.00 H +HETATM16900 H2 HOH B2159 37.176 17.495 31.288 1.00 0.00 H +HETATM16901 O HOH B2160 -22.918 9.525 32.748 1.00 0.00 O +HETATM16902 O HOH B2160 36.832 28.146 25.014 1.00 0.00 O +HETATM16903 H1 HOH B2160 -22.939 10.476 32.859 1.00 0.00 H +HETATM16904 H1 HOH B2160 37.415 28.274 25.763 1.00 0.00 H +HETATM16905 H2 HOH B2160 -22.087 9.354 32.305 1.00 0.00 H +HETATM16906 H2 HOH B2160 36.042 27.756 25.388 1.00 0.00 H +HETATM16907 O HOH B2161 0.848 -5.320 18.208 1.00 0.00 O +HETATM16908 O HOH B2161 40.797 24.333 33.233 1.00 0.00 O +HETATM16909 H1 HOH B2161 0.946 -6.100 17.661 1.00 0.00 H +HETATM16910 H1 HOH B2161 41.469 24.251 33.909 1.00 0.00 H +HETATM16911 H2 HOH B2161 0.065 -4.885 17.867 1.00 0.00 H +HETATM16912 H2 HOH B2161 40.048 24.722 33.684 1.00 0.00 H +HETATM16913 O HOH B2162 -5.504 7.424 20.204 1.00 0.00 O +HETATM16914 O HOH B2162 40.034 20.684 17.903 1.00 0.00 O +HETATM16915 H1 HOH B2162 -4.645 7.142 20.517 1.00 0.00 H +HETATM16916 H1 HOH B2162 39.328 21.257 18.202 1.00 0.00 H +HETATM16917 H2 HOH B2162 -6.119 7.091 20.857 1.00 0.00 H +HETATM16918 H2 HOH B2162 40.752 20.848 18.515 1.00 0.00 H +HETATM16919 O HOH B2163 -16.014 -16.008 18.715 1.00 0.00 O +HETATM16920 O HOH B2163 52.414 28.235 18.536 1.00 0.00 O +HETATM16921 H1 HOH B2163 -15.923 -15.365 19.418 1.00 0.00 H +HETATM16922 H1 HOH B2163 52.350 27.344 18.192 1.00 0.00 H +HETATM16923 H2 HOH B2163 -16.835 -16.462 18.909 1.00 0.00 H +HETATM16924 H2 HOH B2163 53.041 28.670 17.959 1.00 0.00 H +HETATM16925 O HOH B2164 -13.170 8.577 20.324 1.00 0.00 O +HETATM16926 O HOH B2164 44.142 28.739 21.549 1.00 0.00 O +HETATM16927 H1 HOH B2164 -13.160 9.408 20.800 1.00 0.00 H +HETATM16928 H1 HOH B2164 44.073 27.809 21.765 1.00 0.00 H +HETATM16929 H2 HOH B2164 -12.767 8.780 19.479 1.00 0.00 H +HETATM16930 H2 HOH B2164 43.502 28.871 20.850 1.00 0.00 H +HETATM16931 O HOH B2165 -14.161 8.248 28.817 1.00 0.00 O +HETATM16932 O HOH B2165 36.543 22.012 20.368 1.00 0.00 O +HETATM16933 H1 HOH B2165 -13.364 8.110 28.305 1.00 0.00 H +HETATM16934 H1 HOH B2165 36.395 22.674 19.693 1.00 0.00 H +HETATM16935 H2 HOH B2165 -13.849 8.418 29.706 1.00 0.00 H +HETATM16936 H2 HOH B2165 35.873 21.348 20.204 1.00 0.00 H +HETATM16937 O HOH B2166 -22.691 8.264 24.437 1.00 0.00 O +HETATM16938 O HOH B2166 51.890 15.477 28.660 1.00 0.00 O +HETATM16939 H1 HOH B2166 -22.022 7.755 23.981 1.00 0.00 H +HETATM16940 H1 HOH B2166 52.784 15.167 28.800 1.00 0.00 H +HETATM16941 H2 HOH B2166 -23.476 7.718 24.399 1.00 0.00 H +HETATM16942 H2 HOH B2166 51.355 14.684 28.681 1.00 0.00 H +HETATM16943 O HOH B2167 1.552 2.575 30.059 1.00 0.00 O +HETATM16944 O HOH B2167 36.607 21.598 23.321 1.00 0.00 O +HETATM16945 H1 HOH B2167 1.356 2.558 29.122 1.00 0.00 H +HETATM16946 H1 HOH B2167 36.434 21.383 22.404 1.00 0.00 H +HETATM16947 H2 HOH B2167 1.710 1.660 30.289 1.00 0.00 H +HETATM16948 H2 HOH B2167 36.466 20.776 23.791 1.00 0.00 H +HETATM16949 O HOH B2168 -5.062 6.491 30.887 1.00 0.00 O +HETATM16950 O HOH B2168 43.551 10.743 23.916 1.00 0.00 O +HETATM16951 H1 HOH B2168 -4.761 6.689 31.774 1.00 0.00 H +HETATM16952 H1 HOH B2168 44.014 11.218 24.606 1.00 0.00 H +HETATM16953 H2 HOH B2168 -5.010 5.537 30.823 1.00 0.00 H +HETATM16954 H2 HOH B2168 43.240 11.426 23.322 1.00 0.00 H +HETATM16955 O HOH B2169 -21.018 4.523 25.921 1.00 0.00 O +HETATM16956 O HOH B2169 37.342 14.562 21.082 1.00 0.00 O +HETATM16957 H1 HOH B2169 -20.616 5.359 26.156 1.00 0.00 H +HETATM16958 H1 HOH B2169 37.021 14.145 20.282 1.00 0.00 H +HETATM16959 H2 HOH B2169 -21.854 4.763 25.520 1.00 0.00 H +HETATM16960 H2 HOH B2169 36.714 14.303 21.756 1.00 0.00 H +HETATM16961 O HOH B2170 -22.959 6.569 17.251 1.00 0.00 O +HETATM16962 O HOH B2170 40.906 21.370 24.403 1.00 0.00 O +HETATM16963 H1 HOH B2170 -22.183 6.882 16.786 1.00 0.00 H +HETATM16964 H1 HOH B2170 40.473 20.737 24.977 1.00 0.00 H +HETATM16965 H2 HOH B2170 -23.137 5.710 16.869 1.00 0.00 H +HETATM16966 H2 HOH B2170 41.203 22.063 24.992 1.00 0.00 H +HETATM16967 O HOH B2171 5.237 7.682 32.178 1.00 0.00 O +HETATM16968 O HOH B2171 41.680 15.853 29.845 1.00 0.00 O +HETATM16969 H1 HOH B2171 5.733 6.948 31.814 1.00 0.00 H +HETATM16970 H1 HOH B2171 42.390 15.740 29.213 1.00 0.00 H +HETATM16971 H2 HOH B2171 5.893 8.361 32.336 1.00 0.00 H +HETATM16972 H2 HOH B2171 41.608 16.800 29.959 1.00 0.00 H +HETATM16973 O HOH B2172 -2.006 -5.556 25.543 1.00 0.00 O +HETATM16974 O HOH B2172 36.137 19.580 30.753 1.00 0.00 O +HETATM16975 H1 HOH B2172 -2.632 -5.520 26.266 1.00 0.00 H +HETATM16976 H1 HOH B2172 35.455 19.595 31.425 1.00 0.00 H +HETATM16977 H2 HOH B2172 -1.234 -5.094 25.871 1.00 0.00 H +HETATM16978 H2 HOH B2172 35.853 18.903 30.138 1.00 0.00 H +HETATM16979 O HOH B2173 -22.860 -1.126 30.461 1.00 0.00 O +HETATM16980 O HOH B2173 38.765 25.723 34.297 1.00 0.00 O +HETATM16981 H1 HOH B2173 -23.550 -0.741 29.921 1.00 0.00 H +HETATM16982 H1 HOH B2173 38.916 26.550 34.754 1.00 0.00 H +HETATM16983 H2 HOH B2173 -22.367 -1.683 29.858 1.00 0.00 H +HETATM16984 H2 HOH B2173 37.952 25.862 33.811 1.00 0.00 H +HETATM16985 O HOH B2174 -11.092 1.866 32.467 1.00 0.00 O +HETATM16986 O HOH B2174 49.370 16.267 32.494 1.00 0.00 O +HETATM16987 H1 HOH B2174 -12.044 1.773 32.492 1.00 0.00 H +HETATM16988 H1 HOH B2174 49.873 16.662 31.782 1.00 0.00 H +HETATM16989 H2 HOH B2174 -10.852 1.640 31.569 1.00 0.00 H +HETATM16990 H2 HOH B2174 49.056 17.012 33.007 1.00 0.00 H +HETATM16991 O HOH B2175 -11.416 1.180 23.219 1.00 0.00 O +HETATM16992 O HOH B2175 52.844 12.056 31.118 1.00 0.00 O +HETATM16993 H1 HOH B2175 -10.886 1.620 22.554 1.00 0.00 H +HETATM16994 H1 HOH B2175 53.085 11.498 31.858 1.00 0.00 H +HETATM16995 H2 HOH B2175 -11.969 0.575 22.724 1.00 0.00 H +HETATM16996 H2 HOH B2175 52.624 12.899 31.515 1.00 0.00 H +HETATM16997 O HOH B2176 -20.931 -14.005 18.760 1.00 0.00 O +HETATM16998 O HOH B2176 40.267 18.020 17.216 1.00 0.00 O +HETATM16999 H1 HOH B2176 -20.369 -13.338 18.365 1.00 0.00 H +HETATM17000 H1 HOH B2176 40.178 18.956 17.395 1.00 0.00 H +HETATM17001 H2 HOH B2176 -20.396 -14.387 19.456 1.00 0.00 H +HETATM17002 H2 HOH B2176 41.208 17.854 17.271 1.00 0.00 H +HETATM17003 O HOH B2177 -6.113 -7.588 24.291 1.00 0.00 O +HETATM17004 O HOH B2177 39.207 15.108 31.578 1.00 0.00 O +HETATM17005 H1 HOH B2177 -6.665 -8.216 23.825 1.00 0.00 H +HETATM17006 H1 HOH B2177 39.915 15.561 31.119 1.00 0.00 H +HETATM17007 H2 HOH B2177 -6.713 -7.136 24.884 1.00 0.00 H +HETATM17008 H2 HOH B2177 38.475 15.725 31.559 1.00 0.00 H +HETATM17009 O HOH B2178 -24.235 -16.627 22.692 1.00 0.00 O +HETATM17010 O HOH B2178 37.338 14.373 34.217 1.00 0.00 O +HETATM17011 H1 HOH B2178 -24.380 -17.541 22.450 1.00 0.00 H +HETATM17012 H1 HOH B2178 36.896 13.927 33.494 1.00 0.00 H +HETATM17013 H2 HOH B2178 -24.299 -16.619 23.647 1.00 0.00 H +HETATM17014 H2 HOH B2178 36.709 15.031 34.513 1.00 0.00 H +HETATM17015 O HOH B2179 -19.624 6.244 18.936 1.00 0.00 O +HETATM17016 O HOH B2179 39.414 12.953 22.396 1.00 0.00 O +HETATM17017 H1 HOH B2179 -19.541 5.523 19.560 1.00 0.00 H +HETATM17018 H1 HOH B2179 40.368 13.030 22.429 1.00 0.00 H +HETATM17019 H2 HOH B2179 -20.444 6.675 19.174 1.00 0.00 H +HETATM17020 H2 HOH B2179 39.131 13.698 21.866 1.00 0.00 H +HETATM17021 O HOH B2180 -15.096 6.277 31.558 1.00 0.00 O +HETATM17022 O HOH B2180 51.865 12.407 23.891 1.00 0.00 O +HETATM17023 H1 HOH B2180 -14.641 6.071 32.374 1.00 0.00 H +HETATM17024 H1 HOH B2180 52.126 11.531 23.608 1.00 0.00 H +HETATM17025 H2 HOH B2180 -15.263 7.219 31.607 1.00 0.00 H +HETATM17026 H2 HOH B2180 52.685 12.834 24.137 1.00 0.00 H +HETATM17027 O HOH B2181 -7.961 7.745 32.895 1.00 0.00 O +HETATM17028 O HOH B2181 52.237 27.905 30.210 1.00 0.00 O +HETATM17029 H1 HOH B2181 -7.579 8.267 33.599 1.00 0.00 H +HETATM17030 H1 HOH B2181 52.357 27.315 29.466 1.00 0.00 H +HETATM17031 H2 HOH B2181 -7.390 7.902 32.142 1.00 0.00 H +HETATM17032 H2 HOH B2181 53.075 28.358 30.294 1.00 0.00 H +HETATM17033 O HOH B2182 -18.854 0.678 17.489 1.00 0.00 O +HETATM17034 O HOH B2182 36.661 35.418 30.826 1.00 0.00 O +HETATM17035 H1 HOH B2182 -19.759 0.717 17.179 1.00 0.00 H +HETATM17036 H1 HOH B2182 35.837 35.054 31.148 1.00 0.00 H +HETATM17037 H2 HOH B2182 -18.503 1.551 17.315 1.00 0.00 H +HETATM17038 H2 HOH B2182 36.859 34.906 30.042 1.00 0.00 H +HETATM17039 O HOH B2183 -13.735 0.889 32.603 1.00 0.00 O +HETATM17040 O HOH B2183 37.708 38.148 20.363 1.00 0.00 O +HETATM17041 H1 HOH B2183 -13.321 0.140 33.031 1.00 0.00 H +HETATM17042 H1 HOH B2183 37.276 38.589 19.632 1.00 0.00 H +HETATM17043 H2 HOH B2183 -13.483 0.810 31.683 1.00 0.00 H +HETATM17044 H2 HOH B2183 38.095 38.858 20.876 1.00 0.00 H +HETATM17045 O HOH B2184 -7.989 4.842 33.378 1.00 0.00 O +HETATM17046 O HOH B2184 38.681 36.582 32.427 1.00 0.00 O +HETATM17047 H1 HOH B2184 -8.391 4.793 32.511 1.00 0.00 H +HETATM17048 H1 HOH B2184 38.040 36.108 31.898 1.00 0.00 H +HETATM17049 H2 HOH B2184 -7.678 5.744 33.448 1.00 0.00 H +HETATM17050 H2 HOH B2184 38.744 37.443 32.014 1.00 0.00 H +HETATM17051 O HOH B2185 -15.639 5.100 19.639 1.00 0.00 O +HETATM17052 O HOH B2185 47.423 13.995 32.321 1.00 0.00 O +HETATM17053 H1 HOH B2185 -14.919 5.170 19.013 1.00 0.00 H +HETATM17054 H1 HOH B2185 46.686 14.201 32.897 1.00 0.00 H +HETATM17055 H2 HOH B2185 -16.079 5.949 19.594 1.00 0.00 H +HETATM17056 H2 HOH B2185 48.125 14.576 32.613 1.00 0.00 H +HETATM17057 O HOH B2186 -15.888 -7.529 29.630 1.00 0.00 O +HETATM17058 O HOH B2186 51.089 33.276 19.891 1.00 0.00 O +HETATM17059 H1 HOH B2186 -15.614 -6.975 28.900 1.00 0.00 H +HETATM17060 H1 HOH B2186 51.572 33.094 19.085 1.00 0.00 H +HETATM17061 H2 HOH B2186 -15.123 -8.073 29.819 1.00 0.00 H +HETATM17062 H2 HOH B2186 50.994 32.421 20.311 1.00 0.00 H +HETATM17063 O HOH B2187 -19.503 1.820 21.348 1.00 0.00 O +HETATM17064 O HOH B2187 49.139 37.733 32.218 1.00 0.00 O +HETATM17065 H1 HOH B2187 -18.888 2.151 20.693 1.00 0.00 H +HETATM17066 H1 HOH B2187 50.075 37.664 32.405 1.00 0.00 H +HETATM17067 H2 HOH B2187 -18.984 1.749 22.150 1.00 0.00 H +HETATM17068 H2 HOH B2187 48.892 36.864 31.902 1.00 0.00 H +HETATM17069 O HOH B2188 -23.188 3.682 19.137 1.00 0.00 O +HETATM17070 O HOH B2188 51.675 14.378 32.626 1.00 0.00 O +HETATM17071 H1 HOH B2188 -22.668 3.186 18.505 1.00 0.00 H +HETATM17072 H1 HOH B2188 51.709 14.324 33.581 1.00 0.00 H +HETATM17073 H2 HOH B2188 -22.750 3.536 19.975 1.00 0.00 H +HETATM17074 H2 HOH B2188 51.081 15.108 32.449 1.00 0.00 H +HETATM17075 O HOH B2189 2.129 3.224 20.745 1.00 0.00 O +HETATM17076 O HOH B2189 38.508 37.277 29.122 1.00 0.00 O +HETATM17077 H1 HOH B2189 2.896 3.110 20.184 1.00 0.00 H +HETATM17078 H1 HOH B2189 37.652 36.852 29.070 1.00 0.00 H +HETATM17079 H2 HOH B2189 1.781 4.082 20.504 1.00 0.00 H +HETATM17080 H2 HOH B2189 38.896 37.144 28.258 1.00 0.00 H +HETATM17081 O HOH B2190 -5.885 -12.158 18.462 1.00 0.00 O +HETATM17082 O HOH B2190 35.799 35.686 20.497 1.00 0.00 O +HETATM17083 H1 HOH B2190 -5.172 -11.804 18.993 1.00 0.00 H +HETATM17084 H1 HOH B2190 36.231 35.144 19.836 1.00 0.00 H +HETATM17085 H2 HOH B2190 -6.321 -11.386 18.100 1.00 0.00 H +HETATM17086 H2 HOH B2190 36.472 36.307 20.775 1.00 0.00 H +HETATM17087 O HOH B2191 -9.919 0.724 20.633 1.00 0.00 O +HETATM17088 O HOH B2191 36.549 39.773 26.803 1.00 0.00 O +HETATM17089 H1 HOH B2191 -10.004 0.581 19.690 1.00 0.00 H +HETATM17090 H1 HOH B2191 37.047 39.212 26.207 1.00 0.00 H +HETATM17091 H2 HOH B2191 -9.349 0.016 20.932 1.00 0.00 H +HETATM17092 H2 HOH B2191 35.706 39.897 26.367 1.00 0.00 H +HETATM17093 O HOH B2192 -8.574 8.537 20.108 1.00 0.00 O +HETATM17094 O HOH B2192 35.757 10.093 22.999 1.00 0.00 O +HETATM17095 H1 HOH B2192 -8.710 7.611 19.908 1.00 0.00 H +HETATM17096 H1 HOH B2192 35.762 10.021 22.044 1.00 0.00 H +HETATM17097 H2 HOH B2192 -9.242 8.994 19.597 1.00 0.00 H +HETATM17098 H2 HOH B2192 36.302 9.365 23.297 1.00 0.00 H +HETATM17099 O HOH B2193 -15.286 -19.010 18.030 1.00 0.00 O +HETATM17100 O HOH B2193 36.179 32.847 25.241 1.00 0.00 O +HETATM17101 H1 HOH B2193 -15.970 -19.680 18.006 1.00 0.00 H +HETATM17102 H1 HOH B2193 35.814 33.252 24.455 1.00 0.00 H +HETATM17103 H2 HOH B2193 -15.699 -18.232 17.657 1.00 0.00 H +HETATM17104 H2 HOH B2193 35.485 32.925 25.896 1.00 0.00 H +HETATM17105 O HOH B2194 -16.339 8.982 27.392 1.00 0.00 O +HETATM17106 O HOH B2194 39.424 12.454 18.391 1.00 0.00 O +HETATM17107 H1 HOH B2194 -15.760 8.660 28.082 1.00 0.00 H +HETATM17108 H1 HOH B2194 38.787 12.912 17.842 1.00 0.00 H +HETATM17109 H2 HOH B2194 -16.861 9.663 27.816 1.00 0.00 H +HETATM17110 H2 HOH B2194 38.897 11.868 18.933 1.00 0.00 H +HETATM17111 O HOH B2195 -11.539 -3.325 30.720 1.00 0.00 O +HETATM17112 O HOH B2195 38.332 30.975 17.390 1.00 0.00 O +HETATM17113 H1 HOH B2195 -11.907 -4.205 30.792 1.00 0.00 H +HETATM17114 H1 HOH B2195 37.491 31.433 17.399 1.00 0.00 H +HETATM17115 H2 HOH B2195 -12.178 -2.840 30.197 1.00 0.00 H +HETATM17116 H2 HOH B2195 38.518 30.835 16.461 1.00 0.00 H +HETATM17117 O HOH B2196 -9.701 -12.390 22.210 1.00 0.00 O +HETATM17118 O HOH B2196 36.497 16.031 17.760 1.00 0.00 O +HETATM17119 H1 HOH B2196 -9.009 -12.511 21.560 1.00 0.00 H +HETATM17120 H1 HOH B2196 36.826 16.485 16.984 1.00 0.00 H +HETATM17121 H2 HOH B2196 -9.972 -13.279 22.439 1.00 0.00 H +HETATM17122 H2 HOH B2196 37.241 16.012 18.361 1.00 0.00 H +HETATM17123 O HOH B2197 -12.129 -13.840 24.732 1.00 0.00 O +HETATM17124 O HOH B2197 39.749 53.489 -29.384 1.00 0.00 O +HETATM17125 H1 HOH B2197 -11.308 -14.267 24.489 1.00 0.00 H +HETATM17126 H1 HOH B2197 39.649 54.238 -28.797 1.00 0.00 H +HETATM17127 H2 HOH B2197 -12.795 -14.284 24.207 1.00 0.00 H +HETATM17128 H2 HOH B2197 40.294 52.872 -28.896 1.00 0.00 H +HETATM17129 O HOH B2198 0.589 -5.069 23.270 1.00 0.00 O +HETATM17130 O HOH B2198 47.513 51.782 -31.064 1.00 0.00 O +HETATM17131 H1 HOH B2198 -0.300 -4.842 22.996 1.00 0.00 H +HETATM17132 H1 HOH B2198 46.918 51.059 -30.865 1.00 0.00 H +HETATM17133 H2 HOH B2198 1.120 -4.316 23.012 1.00 0.00 H +HETATM17134 H2 HOH B2198 48.385 51.390 -31.036 1.00 0.00 H +HETATM17135 O HOH B2199 -4.995 -12.640 29.647 1.00 0.00 O +HETATM17136 O HOH B2199 41.507 46.783 -34.444 1.00 0.00 O +HETATM17137 H1 HOH B2199 -4.808 -12.207 28.814 1.00 0.00 H +HETATM17138 H1 HOH B2199 41.042 45.986 -34.697 1.00 0.00 H +HETATM17139 H2 HOH B2199 -5.392 -11.958 30.189 1.00 0.00 H +HETATM17140 H2 HOH B2199 41.531 47.310 -35.243 1.00 0.00 H +HETATM17141 O HOH B2200 -0.935 -12.086 31.455 1.00 0.00 O +HETATM17142 O HOH B2200 36.264 53.887 -34.609 1.00 0.00 O +HETATM17143 H1 HOH B2200 -1.309 -11.718 30.654 1.00 0.00 H +HETATM17144 H1 HOH B2200 35.441 54.207 -34.981 1.00 0.00 H +HETATM17145 H2 HOH B2200 -1.301 -12.969 31.507 1.00 0.00 H +HETATM17146 H2 HOH B2200 36.537 53.186 -35.200 1.00 0.00 H +HETATM17147 O HOH B2201 3.107 -16.192 27.508 1.00 0.00 O +HETATM17148 O HOH B2201 44.692 48.496 -25.319 1.00 0.00 O +HETATM17149 H1 HOH B2201 2.965 -15.892 26.611 1.00 0.00 H +HETATM17150 H1 HOH B2201 44.086 48.063 -24.717 1.00 0.00 H +HETATM17151 H2 HOH B2201 3.342 -17.116 27.419 1.00 0.00 H +HETATM17152 H2 HOH B2201 45.022 47.790 -25.875 1.00 0.00 H +HETATM17153 O HOH B2202 -0.530 -12.275 27.988 1.00 0.00 O +HETATM17154 O HOH B2202 46.854 51.162 -37.441 1.00 0.00 O +HETATM17155 H1 HOH B2202 -1.107 -11.701 27.485 1.00 0.00 H +HETATM17156 H1 HOH B2202 46.270 51.612 -36.831 1.00 0.00 H +HETATM17157 H2 HOH B2202 0.131 -12.562 27.358 1.00 0.00 H +HETATM17158 H2 HOH B2202 47.307 50.511 -36.905 1.00 0.00 H +HETATM17159 O HOH B2203 -0.232 -18.836 27.797 1.00 0.00 O +HETATM17160 O HOH B2203 41.243 53.500 -34.195 1.00 0.00 O +HETATM17161 H1 HOH B2203 -1.148 -18.717 28.047 1.00 0.00 H +HETATM17162 H1 HOH B2203 41.393 53.531 -33.250 1.00 0.00 H +HETATM17163 H2 HOH B2203 -0.262 -19.444 27.059 1.00 0.00 H +HETATM17164 H2 HOH B2203 40.382 53.900 -34.315 1.00 0.00 H +HETATM17165 O HOH B2204 -4.984 -8.162 18.563 1.00 0.00 O +HETATM17166 O HOH B2204 38.161 46.977 -14.298 1.00 0.00 O +HETATM17167 H1 HOH B2204 -5.927 -8.067 18.428 1.00 0.00 H +HETATM17168 H1 HOH B2204 38.902 47.389 -13.852 1.00 0.00 H +HETATM17169 H2 HOH B2204 -4.811 -9.089 18.396 1.00 0.00 H +HETATM17170 H2 HOH B2204 38.491 46.774 -15.173 1.00 0.00 H +HETATM17171 O HOH B2205 -5.749 -15.296 29.363 1.00 0.00 O +HETATM17172 O HOH B2205 46.313 55.798 -36.480 1.00 0.00 O +HETATM17173 H1 HOH B2205 -5.179 -15.703 28.710 1.00 0.00 H +HETATM17174 H1 HOH B2205 46.762 56.639 -36.396 1.00 0.00 H +HETATM17175 H2 HOH B2205 -5.375 -14.425 29.499 1.00 0.00 H +HETATM17176 H2 HOH B2205 45.505 55.907 -35.978 1.00 0.00 H +HETATM17177 O HOH B2206 3.849 3.137 31.723 1.00 0.00 O +HETATM17178 O HOH B2206 49.158 54.492 -42.610 1.00 0.00 O +HETATM17179 H1 HOH B2206 3.192 3.267 31.040 1.00 0.00 H +HETATM17180 H1 HOH B2206 48.529 53.791 -42.439 1.00 0.00 H +HETATM17181 H2 HOH B2206 4.664 2.979 31.245 1.00 0.00 H +HETATM17182 H2 HOH B2206 48.706 55.077 -43.218 1.00 0.00 H +HETATM17183 O HOH B2207 3.389 -17.401 20.804 1.00 0.00 O +HETATM17184 O HOH B2207 37.217 47.682 -38.007 1.00 0.00 O +HETATM17185 H1 HOH B2207 3.844 -18.168 20.456 1.00 0.00 H +HETATM17186 H1 HOH B2207 37.541 46.894 -38.442 1.00 0.00 H +HETATM17187 H2 HOH B2207 2.669 -17.251 20.192 1.00 0.00 H +HETATM17188 H2 HOH B2207 38.003 48.108 -37.664 1.00 0.00 H +HETATM17189 O HOH B2208 -8.502 -13.169 17.515 1.00 0.00 O +HETATM17190 O HOH B2208 40.006 41.509 -26.507 1.00 0.00 O +HETATM17191 H1 HOH B2208 -9.169 -13.334 18.182 1.00 0.00 H +HETATM17192 H1 HOH B2208 39.075 41.646 -26.681 1.00 0.00 H +HETATM17193 H2 HOH B2208 -7.915 -12.529 17.916 1.00 0.00 H +HETATM17194 H2 HOH B2208 40.396 41.385 -27.372 1.00 0.00 H +HETATM17195 O HOH B2209 1.568 -14.750 31.623 1.00 0.00 O +HETATM17196 O HOH B2209 52.606 54.195 -14.760 1.00 0.00 O +HETATM17197 H1 HOH B2209 1.787 -14.347 30.783 1.00 0.00 H +HETATM17198 H1 HOH B2209 53.448 53.797 -14.539 1.00 0.00 H +HETATM17199 H2 HOH B2209 1.391 -15.666 31.411 1.00 0.00 H +HETATM17200 H2 HOH B2209 52.769 54.660 -15.581 1.00 0.00 H +HETATM17201 O HOH B2210 1.079 -13.216 22.354 1.00 0.00 O +HETATM17202 O HOH B2210 46.647 41.995 -24.999 1.00 0.00 O +HETATM17203 H1 HOH B2210 0.514 -13.979 22.233 1.00 0.00 H +HETATM17204 H1 HOH B2210 46.385 42.916 -25.006 1.00 0.00 H +HETATM17205 H2 HOH B2210 1.392 -13.007 21.473 1.00 0.00 H +HETATM17206 H2 HOH B2210 47.320 41.942 -24.321 1.00 0.00 H +HETATM17207 O HOH B2211 -23.909 2.705 30.113 1.00 0.00 O +HETATM17208 O HOH B2211 50.783 40.494 -34.273 1.00 0.00 O +HETATM17209 H1 HOH B2211 -24.159 1.797 29.943 1.00 0.00 H +HETATM17210 H1 HOH B2211 50.393 41.242 -34.725 1.00 0.00 H +HETATM17211 H2 HOH B2211 -23.012 2.650 30.442 1.00 0.00 H +HETATM17212 H2 HOH B2211 50.718 39.774 -34.900 1.00 0.00 H +HETATM17213 O HOH B2212 -5.906 3.618 26.043 1.00 0.00 O +HETATM17214 O HOH B2212 51.047 53.849 -30.050 1.00 0.00 O +HETATM17215 H1 HOH B2212 -5.534 4.430 25.701 1.00 0.00 H +HETATM17216 H1 HOH B2212 50.438 53.795 -29.313 1.00 0.00 H +HETATM17217 H2 HOH B2212 -5.457 2.925 25.559 1.00 0.00 H +HETATM17218 H2 HOH B2212 50.496 54.070 -30.801 1.00 0.00 H +HETATM17219 O HOH B2213 -7.664 -13.180 20.741 1.00 0.00 O +HETATM17220 O HOH B2213 47.905 48.890 -16.185 1.00 0.00 O +HETATM17221 H1 HOH B2213 -7.175 -12.671 20.094 1.00 0.00 H +HETATM17222 H1 HOH B2213 47.504 49.641 -16.621 1.00 0.00 H +HETATM17223 H2 HOH B2213 -7.587 -14.086 20.441 1.00 0.00 H +HETATM17224 H2 HOH B2213 48.614 49.266 -15.663 1.00 0.00 H +HETATM17225 O HOH B2214 -18.941 -11.261 30.201 1.00 0.00 O +HETATM17226 O HOH B2214 43.982 46.198 -39.643 1.00 0.00 O +HETATM17227 H1 HOH B2214 -19.827 -11.342 30.553 1.00 0.00 H +HETATM17228 H1 HOH B2214 44.646 46.720 -40.093 1.00 0.00 H +HETATM17229 H2 HOH B2214 -18.965 -10.463 29.672 1.00 0.00 H +HETATM17230 H2 HOH B2214 43.616 46.791 -38.986 1.00 0.00 H +HETATM17231 O HOH B2215 5.161 -19.486 20.231 1.00 0.00 O +HETATM17232 O HOH B2215 43.422 53.584 -36.053 1.00 0.00 O +HETATM17233 H1 HOH B2215 5.824 -19.423 19.544 1.00 0.00 H +HETATM17234 H1 HOH B2215 42.787 53.323 -35.386 1.00 0.00 H +HETATM17235 H2 HOH B2215 4.771 -20.352 20.109 1.00 0.00 H +HETATM17236 H2 HOH B2215 43.993 52.822 -36.152 1.00 0.00 H +HETATM17237 O HOH B2216 -5.251 -8.865 30.691 1.00 0.00 O +HETATM17238 O HOH B2216 44.714 42.621 -30.844 1.00 0.00 O +HETATM17239 H1 HOH B2216 -5.641 -8.787 29.820 1.00 0.00 H +HETATM17240 H1 HOH B2216 44.894 43.077 -31.666 1.00 0.00 H +HETATM17241 H2 HOH B2216 -5.609 -8.126 31.182 1.00 0.00 H +HETATM17242 H2 HOH B2216 45.401 42.920 -30.247 1.00 0.00 H +HETATM17243 O HOH B2217 -23.129 5.196 27.944 1.00 0.00 O +HETATM17244 O HOH B2217 51.479 53.807 -34.134 1.00 0.00 O +HETATM17245 H1 HOH B2217 -22.488 4.613 27.537 1.00 0.00 H +HETATM17246 H1 HOH B2217 50.793 54.380 -34.476 1.00 0.00 H +HETATM17247 H2 HOH B2217 -23.931 4.676 27.992 1.00 0.00 H +HETATM17248 H2 HOH B2217 51.030 52.985 -33.937 1.00 0.00 H +HETATM17249 O HOH B2218 -23.813 -16.749 18.961 1.00 0.00 O +HETATM17250 O HOH B2218 43.277 57.115 -30.643 1.00 0.00 O +HETATM17251 H1 HOH B2218 -23.468 -16.244 18.225 1.00 0.00 H +HETATM17252 H1 HOH B2218 42.761 57.708 -30.096 1.00 0.00 H +HETATM17253 H2 HOH B2218 -24.752 -16.816 18.787 1.00 0.00 H +HETATM17254 H2 HOH B2218 43.242 56.275 -30.185 1.00 0.00 H +HETATM17255 O HOH B2219 1.081 2.815 23.202 1.00 0.00 O +HETATM17256 O HOH B2219 42.836 48.017 -13.293 1.00 0.00 O +HETATM17257 H1 HOH B2219 1.792 2.406 23.696 1.00 0.00 H +HETATM17258 H1 HOH B2219 42.988 48.556 -12.517 1.00 0.00 H +HETATM17259 H2 HOH B2219 1.454 2.979 22.336 1.00 0.00 H +HETATM17260 H2 HOH B2219 43.693 47.955 -13.714 1.00 0.00 H +HETATM17261 O HOH B2220 -4.543 -8.024 21.695 1.00 0.00 O +HETATM17262 O HOH B2220 40.315 43.425 -30.798 1.00 0.00 O +HETATM17263 H1 HOH B2220 -4.084 -7.864 22.519 1.00 0.00 H +HETATM17264 H1 HOH B2220 39.462 43.764 -31.072 1.00 0.00 H +HETATM17265 H2 HOH B2220 -4.817 -7.156 21.400 1.00 0.00 H +HETATM17266 H2 HOH B2220 40.859 44.205 -30.691 1.00 0.00 H +HETATM17267 O HOH B2221 1.189 -9.054 32.330 1.00 0.00 O +HETATM17268 O HOH B2221 48.775 52.133 -16.087 1.00 0.00 O +HETATM17269 H1 HOH B2221 0.747 -9.589 32.989 1.00 0.00 H +HETATM17270 H1 HOH B2221 49.202 51.861 -16.900 1.00 0.00 H +HETATM17271 H2 HOH B2221 0.487 -8.544 31.925 1.00 0.00 H +HETATM17272 H2 HOH B2221 49.490 52.218 -15.457 1.00 0.00 H +HETATM17273 O HOH B2222 -22.676 -5.623 22.509 1.00 0.00 O +HETATM17274 O HOH B2222 51.199 44.316 -19.937 1.00 0.00 O +HETATM17275 H1 HOH B2222 -23.298 -5.673 21.782 1.00 0.00 H +HETATM17276 H1 HOH B2222 51.751 44.957 -20.385 1.00 0.00 H +HETATM17277 H2 HOH B2222 -22.610 -6.522 22.830 1.00 0.00 H +HETATM17278 H2 HOH B2222 50.895 43.733 -20.632 1.00 0.00 H +HETATM17279 O HOH B2223 4.846 3.580 22.693 1.00 0.00 O +HETATM17280 O HOH B2223 40.545 53.894 -37.091 1.00 0.00 O +HETATM17281 H1 HOH B2223 4.994 4.133 21.926 1.00 0.00 H +HETATM17282 H1 HOH B2223 40.871 53.095 -36.676 1.00 0.00 H +HETATM17283 H2 HOH B2223 5.059 2.695 22.396 1.00 0.00 H +HETATM17284 H2 HOH B2223 40.024 54.322 -36.412 1.00 0.00 H +HETATM17285 O HOH B2224 -3.105 -19.430 25.438 1.00 0.00 O +HETATM17286 O HOH B2224 47.570 44.745 -24.714 1.00 0.00 O +HETATM17287 H1 HOH B2224 -2.972 -19.086 26.321 1.00 0.00 H +HETATM17288 H1 HOH B2224 48.439 45.131 -24.821 1.00 0.00 H +HETATM17289 H2 HOH B2224 -3.780 -20.101 25.542 1.00 0.00 H +HETATM17290 H2 HOH B2224 47.394 44.806 -23.775 1.00 0.00 H +HETATM17291 O HOH B2225 2.683 0.165 30.388 1.00 0.00 O +HETATM17292 O HOH B2225 45.019 45.812 -29.585 1.00 0.00 O +HETATM17293 H1 HOH B2225 1.834 -0.120 30.051 1.00 0.00 H +HETATM17294 H1 HOH B2225 44.096 45.635 -29.404 1.00 0.00 H +HETATM17295 H2 HOH B2225 3.061 -0.621 30.782 1.00 0.00 H +HETATM17296 H2 HOH B2225 45.173 45.424 -30.446 1.00 0.00 H +HETATM17297 O HOH B2226 -1.009 -15.141 28.670 1.00 0.00 O +HETATM17298 O HOH B2226 48.355 44.556 -30.110 1.00 0.00 O +HETATM17299 H1 HOH B2226 -0.607 -14.305 28.432 1.00 0.00 H +HETATM17300 H1 HOH B2226 49.184 44.090 -30.222 1.00 0.00 H +HETATM17301 H2 HOH B2226 -0.268 -15.721 28.848 1.00 0.00 H +HETATM17302 H2 HOH B2226 47.998 44.215 -29.289 1.00 0.00 H +HETATM17303 O HOH B2227 -1.840 3.727 33.124 1.00 0.00 O +HETATM17304 O HOH B2227 46.547 55.329 -31.244 1.00 0.00 O +HETATM17305 H1 HOH B2227 -1.052 3.640 33.660 1.00 0.00 H +HETATM17306 H1 HOH B2227 45.699 54.922 -31.420 1.00 0.00 H +HETATM17307 H2 HOH B2227 -1.513 3.881 32.238 1.00 0.00 H +HETATM17308 H2 HOH B2227 46.357 56.266 -31.189 1.00 0.00 H +HETATM17309 O HOH B2228 -24.198 -8.353 28.461 1.00 0.00 O +HETATM17310 O HOH B2228 46.906 48.466 -33.795 1.00 0.00 O +HETATM17311 H1 HOH B2228 -23.931 -8.581 29.351 1.00 0.00 H +HETATM17312 H1 HOH B2228 46.969 47.757 -33.154 1.00 0.00 H +HETATM17313 H2 HOH B2228 -23.472 -7.833 28.118 1.00 0.00 H +HETATM17314 H2 HOH B2228 46.301 49.093 -33.401 1.00 0.00 H +HETATM17315 O HOH B2229 1.365 -1.040 25.035 1.00 0.00 O +HETATM17316 O HOH B2229 41.635 40.694 -38.682 1.00 0.00 O +HETATM17317 H1 HOH B2229 0.478 -1.058 25.394 1.00 0.00 H +HETATM17318 H1 HOH B2229 42.484 40.285 -38.851 1.00 0.00 H +HETATM17319 H2 HOH B2229 1.815 -1.762 25.472 1.00 0.00 H +HETATM17320 H2 HOH B2229 41.789 41.629 -38.814 1.00 0.00 H +HETATM17321 O HOH B2230 -7.718 -10.617 23.955 1.00 0.00 O +HETATM17322 O HOH B2230 45.040 48.535 -36.581 1.00 0.00 O +HETATM17323 H1 HOH B2230 -8.086 -11.084 23.204 1.00 0.00 H +HETATM17324 H1 HOH B2230 45.529 48.269 -35.802 1.00 0.00 H +HETATM17325 H2 HOH B2230 -6.814 -10.925 24.010 1.00 0.00 H +HETATM17326 H2 HOH B2230 45.647 49.096 -37.064 1.00 0.00 H +HETATM17327 O HOH B2231 -6.029 5.561 22.898 1.00 0.00 O +HETATM17328 O HOH B2231 44.701 49.895 -33.166 1.00 0.00 O +HETATM17329 H1 HOH B2231 -5.506 4.814 22.606 1.00 0.00 H +HETATM17330 H1 HOH B2231 44.937 50.135 -32.270 1.00 0.00 H +HETATM17331 H2 HOH B2231 -6.775 5.580 22.299 1.00 0.00 H +HETATM17332 H2 HOH B2231 43.768 49.684 -33.120 1.00 0.00 H +HETATM17333 O HOH B2232 -19.579 5.627 22.103 1.00 0.00 O +HETATM17334 O HOH B2232 47.819 42.841 -36.496 1.00 0.00 O +HETATM17335 H1 HOH B2232 -20.019 6.451 22.315 1.00 0.00 H +HETATM17336 H1 HOH B2232 48.211 43.321 -35.766 1.00 0.00 H +HETATM17337 H2 HOH B2232 -20.292 5.009 21.943 1.00 0.00 H +HETATM17338 H2 HOH B2232 48.454 42.154 -36.701 1.00 0.00 H +HETATM17339 O HOH B2233 -1.130 2.980 27.347 1.00 0.00 O +HETATM17340 O HOH B2233 38.392 50.135 -27.206 1.00 0.00 O +HETATM17341 H1 HOH B2233 -1.401 3.539 26.618 1.00 0.00 H +HETATM17342 H1 HOH B2233 37.826 50.607 -27.817 1.00 0.00 H +HETATM17343 H2 HOH B2233 -1.821 2.321 27.412 1.00 0.00 H +HETATM17344 H2 HOH B2233 37.786 49.682 -26.619 1.00 0.00 H +HETATM17345 O HOH B2234 1.366 6.328 32.855 1.00 0.00 O +HETATM17346 O HOH B2234 39.421 45.743 -24.599 1.00 0.00 O +HETATM17347 H1 HOH B2234 1.168 5.433 32.581 1.00 0.00 H +HETATM17348 H1 HOH B2234 40.164 45.208 -24.877 1.00 0.00 H +HETATM17349 H2 HOH B2234 0.514 6.707 33.071 1.00 0.00 H +HETATM17350 H2 HOH B2234 38.670 45.368 -25.060 1.00 0.00 H +HETATM17351 O HOH B2235 -24.341 -13.851 24.144 1.00 0.00 O +HETATM17352 O HOH B2235 42.893 45.301 -32.375 1.00 0.00 O +HETATM17353 H1 HOH B2235 -24.919 -14.292 23.520 1.00 0.00 H +HETATM17354 H1 HOH B2235 42.278 45.879 -32.827 1.00 0.00 H +HETATM17355 H2 HOH B2235 -23.663 -13.449 23.600 1.00 0.00 H +HETATM17356 H2 HOH B2235 43.269 44.760 -33.069 1.00 0.00 H +HETATM17357 O HOH B2236 -18.961 -18.547 30.956 1.00 0.00 O +HETATM17358 O HOH B2236 40.118 44.129 -34.534 1.00 0.00 O +HETATM17359 H1 HOH B2236 -18.019 -18.640 30.809 1.00 0.00 H +HETATM17360 H1 HOH B2236 39.447 43.491 -34.294 1.00 0.00 H +HETATM17361 H2 HOH B2236 -19.252 -17.941 30.275 1.00 0.00 H +HETATM17362 H2 HOH B2236 40.380 43.881 -35.420 1.00 0.00 H +HETATM17363 O HOH B2237 -12.331 -16.397 17.164 1.00 0.00 O +HETATM17364 O HOH B2237 48.244 42.556 -40.499 1.00 0.00 O +HETATM17365 H1 HOH B2237 -12.923 -15.674 16.957 1.00 0.00 H +HETATM17366 H1 HOH B2237 47.876 42.926 -41.301 1.00 0.00 H +HETATM17367 H2 HOH B2237 -11.656 -16.356 16.486 1.00 0.00 H +HETATM17368 H2 HOH B2237 48.903 43.193 -40.221 1.00 0.00 H +HETATM17369 O HOH B2238 -3.138 -18.456 27.905 1.00 0.00 O +HETATM17370 O HOH B2238 39.624 49.846 -23.909 1.00 0.00 O +HETATM17371 H1 HOH B2238 -3.315 -18.438 28.845 1.00 0.00 H +HETATM17372 H1 HOH B2238 40.334 49.303 -24.253 1.00 0.00 H +HETATM17373 H2 HOH B2238 -3.274 -17.553 27.618 1.00 0.00 H +HETATM17374 H2 HOH B2238 39.764 50.705 -24.308 1.00 0.00 H +HETATM17375 O HOH B2239 -2.255 -13.962 33.316 1.00 0.00 O +HETATM17376 O HOH B2239 49.233 49.507 -39.977 1.00 0.00 O +HETATM17377 H1 HOH B2239 -2.796 -13.368 33.836 1.00 0.00 H +HETATM17378 H1 HOH B2239 49.710 48.760 -39.617 1.00 0.00 H +HETATM17379 H2 HOH B2239 -2.691 -14.002 32.465 1.00 0.00 H +HETATM17380 H2 HOH B2239 49.849 50.238 -39.914 1.00 0.00 H +HETATM17381 O HOH B2240 3.623 -18.642 26.151 1.00 0.00 O +HETATM17382 O HOH B2240 46.309 51.099 -42.670 1.00 0.00 O +HETATM17383 H1 HOH B2240 3.297 -19.412 26.616 1.00 0.00 H +HETATM17384 H1 HOH B2240 46.591 51.779 -43.282 1.00 0.00 H +HETATM17385 H2 HOH B2240 3.214 -18.692 25.287 1.00 0.00 H +HETATM17386 H2 HOH B2240 46.222 51.553 -41.831 1.00 0.00 H +HETATM17387 O HOH B2241 -20.187 -0.925 32.417 1.00 0.00 O +HETATM17388 O HOH B2241 51.267 46.426 -34.158 1.00 0.00 O +HETATM17389 H1 HOH B2241 -21.097 -0.727 32.196 1.00 0.00 H +HETATM17390 H1 HOH B2241 51.248 46.426 -33.201 1.00 0.00 H +HETATM17391 H2 HOH B2241 -20.135 -0.793 33.363 1.00 0.00 H +HETATM17392 H2 HOH B2241 52.169 46.660 -34.379 1.00 0.00 H +HETATM17393 O HOH B2242 -1.400 9.585 23.535 1.00 0.00 O +HETATM17394 O HOH B2242 42.985 54.762 -29.039 1.00 0.00 O +HETATM17395 H1 HOH B2242 -2.054 9.922 24.147 1.00 0.00 H +HETATM17396 H1 HOH B2242 42.369 54.475 -28.365 1.00 0.00 H +HETATM17397 H2 HOH B2242 -0.728 9.193 24.094 1.00 0.00 H +HETATM17398 H2 HOH B2242 43.340 53.949 -29.400 1.00 0.00 H +HETATM17399 O HOH B2243 5.660 -10.830 24.202 1.00 0.00 O +HETATM17400 O HOH B2243 37.204 41.651 -30.766 1.00 0.00 O +HETATM17401 H1 HOH B2243 4.724 -10.932 24.374 1.00 0.00 H +HETATM17402 H1 HOH B2243 37.298 41.212 -31.611 1.00 0.00 H +HETATM17403 H2 HOH B2243 5.800 -11.275 23.367 1.00 0.00 H +HETATM17404 H2 HOH B2243 37.409 42.568 -30.947 1.00 0.00 H +HETATM17405 O HOH B2244 -12.232 -12.730 29.077 1.00 0.00 O +HETATM17406 O HOH B2244 45.426 53.377 -22.443 1.00 0.00 O +HETATM17407 H1 HOH B2244 -11.292 -12.755 28.898 1.00 0.00 H +HETATM17408 H1 HOH B2244 45.540 52.427 -22.455 1.00 0.00 H +HETATM17409 H2 HOH B2244 -12.405 -13.536 29.563 1.00 0.00 H +HETATM17410 H2 HOH B2244 45.853 53.680 -23.245 1.00 0.00 H +HETATM17411 O HOH B2245 -2.115 -7.824 28.338 1.00 0.00 O +HETATM17412 O HOH B2245 41.506 50.948 -14.792 1.00 0.00 O +HETATM17413 H1 HOH B2245 -2.620 -7.032 28.154 1.00 0.00 H +HETATM17414 H1 HOH B2245 42.313 51.023 -14.284 1.00 0.00 H +HETATM17415 H2 HOH B2245 -2.164 -8.333 27.529 1.00 0.00 H +HETATM17416 H2 HOH B2245 40.824 50.790 -14.139 1.00 0.00 H +HETATM17417 O HOH B2246 -21.735 -11.259 25.489 1.00 0.00 O +HETATM17418 O HOH B2246 48.259 52.960 -28.811 1.00 0.00 O +HETATM17419 H1 HOH B2246 -21.312 -11.057 26.324 1.00 0.00 H +HETATM17420 H1 HOH B2246 47.891 53.152 -29.674 1.00 0.00 H +HETATM17421 H2 HOH B2246 -22.601 -10.858 25.556 1.00 0.00 H +HETATM17422 H2 HOH B2246 48.610 52.073 -28.892 1.00 0.00 H +HETATM17423 O HOH B2247 3.132 -14.228 29.531 1.00 0.00 O +HETATM17424 O HOH B2247 45.771 48.358 -40.199 1.00 0.00 O +HETATM17425 H1 HOH B2247 3.263 -15.053 29.063 1.00 0.00 H +HETATM17426 H1 HOH B2247 46.428 48.419 -40.892 1.00 0.00 H +HETATM17427 H2 HOH B2247 3.061 -13.569 28.840 1.00 0.00 H +HETATM17428 H2 HOH B2247 46.222 48.667 -39.413 1.00 0.00 H +HETATM17429 O HOH B2248 -18.306 -16.681 20.190 1.00 0.00 O +HETATM17430 O HOH B2248 40.335 55.234 -20.017 1.00 0.00 O +HETATM17431 H1 HOH B2248 -18.659 -15.817 20.404 1.00 0.00 H +HETATM17432 H1 HOH B2248 40.192 55.714 -20.833 1.00 0.00 H +HETATM17433 H2 HOH B2248 -18.996 -17.100 19.675 1.00 0.00 H +HETATM17434 H2 HOH B2248 40.599 55.905 -19.388 1.00 0.00 H +HETATM17435 O HOH B2249 -4.209 -16.937 24.029 1.00 0.00 O +HETATM17436 O HOH B2249 38.543 56.269 -28.782 1.00 0.00 O +HETATM17437 H1 HOH B2249 -3.583 -17.503 24.482 1.00 0.00 H +HETATM17438 H1 HOH B2249 39.156 56.919 -28.440 1.00 0.00 H +HETATM17439 H2 HOH B2249 -4.943 -16.856 24.637 1.00 0.00 H +HETATM17440 H2 HOH B2249 37.873 56.189 -28.103 1.00 0.00 H +HETATM17441 O HOH B2250 -7.524 9.476 27.475 1.00 0.00 O +HETATM17442 O HOH B2250 45.601 41.435 -33.979 1.00 0.00 O +HETATM17443 H1 HOH B2250 -8.051 8.890 28.018 1.00 0.00 H +HETATM17444 H1 HOH B2250 46.514 41.598 -34.216 1.00 0.00 H +HETATM17445 H2 HOH B2250 -8.093 9.699 26.739 1.00 0.00 H +HETATM17446 H2 HOH B2250 45.644 41.069 -33.096 1.00 0.00 H +HETATM17447 O HOH B2251 -18.485 -9.905 22.219 1.00 0.00 O +HETATM17448 O HOH B2251 48.144 49.206 -36.101 1.00 0.00 O +HETATM17449 H1 HOH B2251 -18.736 -9.349 22.957 1.00 0.00 H +HETATM17450 H1 HOH B2251 48.552 48.770 -36.850 1.00 0.00 H +HETATM17451 H2 HOH B2251 -18.499 -9.320 21.462 1.00 0.00 H +HETATM17452 H2 HOH B2251 48.246 48.587 -35.378 1.00 0.00 H +HETATM17453 O HOH B2252 -8.420 -4.241 17.530 1.00 0.00 O +HETATM17454 O HOH B2252 40.694 52.012 -25.000 1.00 0.00 O +HETATM17455 H1 HOH B2252 -9.302 -4.579 17.683 1.00 0.00 H +HETATM17456 H1 HOH B2252 41.460 51.530 -25.312 1.00 0.00 H +HETATM17457 H2 HOH B2252 -7.981 -4.933 17.035 1.00 0.00 H +HETATM17458 H2 HOH B2252 40.317 52.400 -25.790 1.00 0.00 H +HETATM17459 O HOH B2253 -2.207 -12.418 25.490 1.00 0.00 O +HETATM17460 O HOH B2253 40.098 46.805 -22.050 1.00 0.00 O +HETATM17461 H1 HOH B2253 -1.293 -12.702 25.458 1.00 0.00 H +HETATM17462 H1 HOH B2253 40.004 46.531 -22.963 1.00 0.00 H +HETATM17463 H2 HOH B2253 -2.244 -11.662 24.904 1.00 0.00 H +HETATM17464 H2 HOH B2253 40.088 47.761 -22.084 1.00 0.00 H +HETATM17465 O HOH B2254 0.015 -9.288 24.093 1.00 0.00 O +HETATM17466 O HOH B2254 52.962 41.129 -25.773 1.00 0.00 O +HETATM17467 H1 HOH B2254 0.323 -8.841 24.881 1.00 0.00 H +HETATM17468 H1 HOH B2254 52.774 41.979 -25.375 1.00 0.00 H +HETATM17469 H2 HOH B2254 0.727 -9.180 23.462 1.00 0.00 H +HETATM17470 H2 HOH B2254 52.220 40.578 -25.525 1.00 0.00 H +HETATM17471 O HOH B2255 -3.905 7.412 33.357 1.00 0.00 O +HETATM17472 O HOH B2255 41.714 54.672 -31.702 1.00 0.00 O +HETATM17473 H1 HOH B2255 -4.357 8.222 33.595 1.00 0.00 H +HETATM17474 H1 HOH B2255 41.095 55.191 -32.215 1.00 0.00 H +HETATM17475 H2 HOH B2255 -4.459 6.715 33.707 1.00 0.00 H +HETATM17476 H2 HOH B2255 41.624 55.006 -30.809 1.00 0.00 H +HETATM17477 O HOH B2256 -7.192 4.300 28.449 1.00 0.00 O +HETATM17478 O HOH B2256 49.069 55.987 -34.641 1.00 0.00 O +HETATM17479 H1 HOH B2256 -7.238 3.906 27.578 1.00 0.00 H +HETATM17480 H1 HOH B2256 49.007 55.755 -35.567 1.00 0.00 H +HETATM17481 H2 HOH B2256 -6.495 4.953 28.381 1.00 0.00 H +HETATM17482 H2 HOH B2256 48.408 56.668 -34.519 1.00 0.00 H +HETATM17483 O HOH B2257 2.739 -12.263 27.614 1.00 0.00 O +HETATM17484 O HOH B2257 44.130 43.952 -34.533 1.00 0.00 O +HETATM17485 H1 HOH B2257 2.298 -11.526 28.037 1.00 0.00 H +HETATM17486 H1 HOH B2257 44.491 44.268 -35.361 1.00 0.00 H +HETATM17487 H2 HOH B2257 2.914 -11.958 26.723 1.00 0.00 H +HETATM17488 H2 HOH B2257 44.609 43.142 -34.356 1.00 0.00 H +HETATM17489 O HOH B2258 0.059 -11.953 17.021 1.00 0.00 O +HETATM17490 O HOH B2258 39.800 47.854 -36.587 1.00 0.00 O +HETATM17491 H1 HOH B2258 0.628 -11.353 16.539 1.00 0.00 H +HETATM17492 H1 HOH B2258 39.228 48.145 -35.877 1.00 0.00 H +HETATM17493 H2 HOH B2258 0.578 -12.217 17.781 1.00 0.00 H +HETATM17494 H2 HOH B2258 39.951 48.640 -37.112 1.00 0.00 H +HETATM17495 O HOH B2259 -3.926 -14.461 22.806 1.00 0.00 O +HETATM17496 O HOH B2259 43.274 55.403 -42.584 1.00 0.00 O +HETATM17497 H1 HOH B2259 -3.682 -15.247 23.294 1.00 0.00 H +HETATM17498 H1 HOH B2259 43.766 54.720 -42.129 1.00 0.00 H +HETATM17499 H2 HOH B2259 -3.091 -14.086 22.523 1.00 0.00 H +HETATM17500 H2 HOH B2259 43.778 56.203 -42.434 1.00 0.00 H +HETATM17501 O HOH B2260 -1.331 5.513 24.603 1.00 0.00 O +HETATM17502 O HOH B2260 45.400 42.698 -37.504 1.00 0.00 O +HETATM17503 H1 HOH B2260 -2.155 5.929 24.350 1.00 0.00 H +HETATM17504 H1 HOH B2260 46.249 42.549 -37.086 1.00 0.00 H +HETATM17505 H2 HOH B2260 -1.313 4.694 24.108 1.00 0.00 H +HETATM17506 H2 HOH B2260 45.428 42.169 -38.301 1.00 0.00 H +HETATM17507 O HOH B2261 -9.301 -17.076 28.828 1.00 0.00 O +HETATM17508 O HOH B2261 44.654 56.213 -27.535 1.00 0.00 O +HETATM17509 H1 HOH B2261 -8.441 -17.484 28.725 1.00 0.00 H +HETATM17510 H1 HOH B2261 44.357 55.824 -26.713 1.00 0.00 H +HETATM17511 H2 HOH B2261 -9.795 -17.690 29.372 1.00 0.00 H +HETATM17512 H2 HOH B2261 44.031 55.895 -28.189 1.00 0.00 H +HETATM17513 O HOH B2262 -23.117 -13.375 31.018 1.00 0.00 O +HETATM17514 O HOH B2262 48.620 45.893 -22.240 1.00 0.00 O +HETATM17515 H1 HOH B2262 -24.005 -13.448 31.365 1.00 0.00 H +HETATM17516 H1 HOH B2262 48.895 46.807 -22.311 1.00 0.00 H +HETATM17517 H2 HOH B2262 -22.824 -12.505 31.288 1.00 0.00 H +HETATM17518 H2 HOH B2262 49.083 45.563 -21.470 1.00 0.00 H +HETATM17519 O HOH B2263 -23.168 -1.854 25.014 1.00 0.00 O +HETATM17520 O HOH B2263 49.620 49.833 -14.049 1.00 0.00 O +HETATM17521 H1 HOH B2263 -22.585 -1.726 25.763 1.00 0.00 H +HETATM17522 H1 HOH B2263 50.347 49.273 -13.777 1.00 0.00 H +HETATM17523 H2 HOH B2263 -23.958 -2.244 25.388 1.00 0.00 H +HETATM17524 H2 HOH B2263 49.982 50.368 -14.756 1.00 0.00 H +HETATM17525 O HOH B2264 0.957 -6.683 28.436 1.00 0.00 O +HETATM17526 O HOH B2264 50.635 46.931 -15.097 1.00 0.00 O +HETATM17527 H1 HOH B2264 0.661 -5.955 28.982 1.00 0.00 H +HETATM17528 H1 HOH B2264 50.860 46.856 -14.170 1.00 0.00 H +HETATM17529 H2 HOH B2264 1.747 -7.003 28.872 1.00 0.00 H +HETATM17530 H2 HOH B2264 49.778 46.511 -15.171 1.00 0.00 H +HETATM17531 O HOH B2265 2.740 7.670 31.155 1.00 0.00 O +HETATM17532 O HOH B2265 41.370 51.364 -30.859 1.00 0.00 O +HETATM17533 H1 HOH B2265 2.258 7.163 31.808 1.00 0.00 H +HETATM17534 H1 HOH B2265 41.138 51.583 -29.956 1.00 0.00 H +HETATM17535 H2 HOH B2265 3.638 7.695 31.485 1.00 0.00 H +HETATM17536 H2 HOH B2265 42.213 51.794 -31.000 1.00 0.00 H +HETATM17537 O HOH B2266 0.416 -18.071 22.754 1.00 0.00 O +HETATM17538 O HOH B2266 50.975 47.676 -29.575 1.00 0.00 O +HETATM17539 H1 HOH B2266 -0.188 -18.814 22.767 1.00 0.00 H +HETATM17540 H1 HOH B2266 51.134 46.956 -30.185 1.00 0.00 H +HETATM17541 H2 HOH B2266 1.286 -18.470 22.759 1.00 0.00 H +HETATM17542 H2 HOH B2266 51.848 47.942 -29.286 1.00 0.00 H +HETATM17543 O HOH B2267 -4.954 -5.018 32.948 1.00 0.00 O +HETATM17544 O HOH B2267 38.104 53.247 -31.628 1.00 0.00 O +HETATM17545 H1 HOH B2267 -4.139 -5.513 32.861 1.00 0.00 H +HETATM17546 H1 HOH B2267 38.595 53.132 -30.814 1.00 0.00 H +HETATM17547 H2 HOH B2267 -4.672 -4.132 33.176 1.00 0.00 H +HETATM17548 H2 HOH B2267 38.021 54.196 -31.725 1.00 0.00 H +HETATM17549 O HOH B2268 3.394 -6.587 20.702 1.00 0.00 O +HETATM17550 O HOH B2268 39.709 50.786 -32.954 1.00 0.00 O +HETATM17551 H1 HOH B2268 3.367 -6.344 21.627 1.00 0.00 H +HETATM17552 H1 HOH B2268 38.986 51.397 -32.817 1.00 0.00 H +HETATM17553 H2 HOH B2268 3.529 -5.759 20.240 1.00 0.00 H +HETATM17554 H2 HOH B2268 40.315 50.966 -32.234 1.00 0.00 H +HETATM17555 O HOH B2269 -19.203 -5.667 33.233 1.00 0.00 O +HETATM17556 O HOH B2269 38.098 42.083 -33.659 1.00 0.00 O +HETATM17557 H1 HOH B2269 -18.531 -5.749 33.909 1.00 0.00 H +HETATM17558 H1 HOH B2269 37.549 42.821 -33.926 1.00 0.00 H +HETATM17559 H2 HOH B2269 -19.952 -5.278 33.684 1.00 0.00 H +HETATM17560 H2 HOH B2269 37.510 41.328 -33.678 1.00 0.00 H +HETATM17561 O HOH B2270 0.133 -16.400 25.192 1.00 0.00 O +HETATM17562 O HOH B2270 38.648 55.904 -31.549 1.00 0.00 O +HETATM17563 H1 HOH B2270 0.294 -17.060 24.518 1.00 0.00 H +HETATM17564 H1 HOH B2270 38.603 55.974 -30.595 1.00 0.00 H +HETATM17565 H2 HOH B2270 0.997 -16.223 25.566 1.00 0.00 H +HETATM17566 H2 HOH B2270 38.737 56.808 -31.852 1.00 0.00 H +HETATM17567 O HOH B2271 3.520 -4.226 18.669 1.00 0.00 O +HETATM17568 O HOH B2271 48.202 54.005 -26.404 1.00 0.00 O +HETATM17569 H1 HOH B2271 2.691 -4.691 18.550 1.00 0.00 H +HETATM17570 H1 HOH B2271 48.316 53.559 -27.244 1.00 0.00 H +HETATM17571 H2 HOH B2271 3.898 -4.182 17.791 1.00 0.00 H +HETATM17572 H2 HOH B2271 49.021 54.483 -26.273 1.00 0.00 H +HETATM17573 O HOH B2272 -2.951 -14.227 30.581 1.00 0.00 O +HETATM17574 O HOH B2272 51.339 51.877 -15.120 1.00 0.00 O +HETATM17575 H1 HOH B2272 -3.627 -13.732 30.118 1.00 0.00 H +HETATM17576 H1 HOH B2272 52.176 51.417 -15.047 1.00 0.00 H +HETATM17577 H2 HOH B2272 -2.333 -14.486 29.897 1.00 0.00 H +HETATM17578 H2 HOH B2272 51.541 52.781 -14.878 1.00 0.00 H +HETATM17579 O HOH B2273 -19.966 -9.316 17.903 1.00 0.00 O +HETATM17580 O HOH B2273 45.123 55.745 -39.271 1.00 0.00 O +HETATM17581 H1 HOH B2273 -20.672 -8.743 18.202 1.00 0.00 H +HETATM17582 H1 HOH B2273 45.394 55.613 -38.362 1.00 0.00 H +HETATM17583 H2 HOH B2273 -19.248 -9.152 18.515 1.00 0.00 H +HETATM17584 H2 HOH B2273 45.534 56.571 -39.526 1.00 0.00 H +HETATM17585 O HOH B2274 -6.423 -3.011 28.151 1.00 0.00 O +HETATM17586 O HOH B2274 43.648 40.865 -29.082 1.00 0.00 O +HETATM17587 H1 HOH B2274 -6.466 -3.947 27.954 1.00 0.00 H +HETATM17588 H1 HOH B2274 43.815 41.618 -29.649 1.00 0.00 H +HETATM17589 H2 HOH B2274 -5.554 -2.888 28.535 1.00 0.00 H +HETATM17590 H2 HOH B2274 44.213 41.008 -28.321 1.00 0.00 H +HETATM17591 O HOH B2275 1.109 -8.222 26.261 1.00 0.00 O +HETATM17592 O HOH B2275 41.431 55.892 -38.833 1.00 0.00 O +HETATM17593 H1 HOH B2275 0.748 -7.674 26.958 1.00 0.00 H +HETATM17594 H1 HOH B2275 42.223 55.456 -39.147 1.00 0.00 H +HETATM17595 H2 HOH B2275 1.908 -8.592 26.636 1.00 0.00 H +HETATM17596 H2 HOH B2275 41.246 55.475 -37.991 1.00 0.00 H +HETATM17597 O HOH B2276 2.866 -15.216 24.916 1.00 0.00 O +HETATM17598 O HOH B2276 51.263 51.465 -39.422 1.00 0.00 O +HETATM17599 H1 HOH B2276 3.019 -14.295 25.129 1.00 0.00 H +HETATM17600 H1 HOH B2276 52.083 50.988 -39.299 1.00 0.00 H +HETATM17601 H2 HOH B2276 3.189 -15.311 24.020 1.00 0.00 H +HETATM17602 H2 HOH B2276 51.092 51.873 -38.572 1.00 0.00 H +HETATM17603 O HOH B2277 -7.586 -1.765 18.536 1.00 0.00 O +HETATM17604 O HOH B2277 49.249 54.872 -31.889 1.00 0.00 O +HETATM17605 H1 HOH B2277 -7.650 -2.656 18.192 1.00 0.00 H +HETATM17606 H1 HOH B2277 48.464 55.184 -31.439 1.00 0.00 H +HETATM17607 H2 HOH B2277 -6.959 -1.330 17.959 1.00 0.00 H +HETATM17608 H2 HOH B2277 49.129 55.145 -32.798 1.00 0.00 H +HETATM17609 O HOH B2278 -1.113 -19.717 31.080 1.00 0.00 O +HETATM17610 O HOH B2278 42.363 50.223 -26.233 1.00 0.00 O +HETATM17611 H1 HOH B2278 -0.668 -20.424 30.613 1.00 0.00 H +HETATM17612 H1 HOH B2278 43.299 50.026 -26.271 1.00 0.00 H +HETATM17613 H2 HOH B2278 -0.423 -19.081 31.267 1.00 0.00 H +HETATM17614 H2 HOH B2278 41.959 49.412 -25.924 1.00 0.00 H +HETATM17615 O HOH B2279 -15.858 -1.261 21.549 1.00 0.00 O +HETATM17616 O HOH B2279 49.072 40.378 -38.020 1.00 0.00 O +HETATM17617 H1 HOH B2279 -15.927 -2.191 21.765 1.00 0.00 H +HETATM17618 H1 HOH B2279 49.889 40.357 -37.523 1.00 0.00 H +HETATM17619 H2 HOH B2279 -16.498 -1.129 20.850 1.00 0.00 H +HETATM17620 H2 HOH B2279 49.346 40.324 -38.936 1.00 0.00 H +HETATM17621 O HOH B2280 -23.457 -7.988 20.368 1.00 0.00 O +HETATM17622 O HOH B2280 43.759 57.136 -33.461 1.00 0.00 O +HETATM17623 H1 HOH B2280 -23.605 -7.326 19.693 1.00 0.00 H +HETATM17624 H1 HOH B2280 43.740 58.054 -33.734 1.00 0.00 H +HETATM17625 H2 HOH B2280 -24.127 -8.652 20.204 1.00 0.00 H +HETATM17626 H2 HOH B2280 43.625 57.165 -32.514 1.00 0.00 H +HETATM17627 O HOH B2281 -8.110 -14.523 28.660 1.00 0.00 O +HETATM17628 O HOH B2281 47.489 48.685 -42.327 1.00 0.00 O +HETATM17629 H1 HOH B2281 -7.216 -14.833 28.800 1.00 0.00 H +HETATM17630 H1 HOH B2281 47.101 49.516 -42.599 1.00 0.00 H +HETATM17631 H2 HOH B2281 -8.645 -15.316 28.681 1.00 0.00 H +HETATM17632 H2 HOH B2281 48.433 48.840 -42.353 1.00 0.00 H +HETATM17633 O HOH B2282 0.889 -17.664 32.005 1.00 0.00 O +HETATM17634 O HOH B2282 44.410 54.641 -32.633 1.00 0.00 O +HETATM17635 H1 HOH B2282 1.788 -17.988 32.069 1.00 0.00 H +HETATM17636 H1 HOH B2282 43.527 54.486 -32.296 1.00 0.00 H +HETATM17637 H2 HOH B2282 0.741 -17.551 31.066 1.00 0.00 H +HETATM17638 H2 HOH B2282 44.358 55.500 -33.053 1.00 0.00 H +HETATM17639 O HOH B2283 1.665 -10.416 29.276 1.00 0.00 O +HETATM17640 O HOH B2283 50.360 44.844 -36.409 1.00 0.00 O +HETATM17641 H1 HOH B2283 1.981 -11.084 29.885 1.00 0.00 H +HETATM17642 H1 HOH B2283 50.916 44.068 -36.478 1.00 0.00 H +HETATM17643 H2 HOH B2283 0.728 -10.348 29.460 1.00 0.00 H +HETATM17644 H2 HOH B2283 50.896 45.483 -35.939 1.00 0.00 H +HETATM17645 O HOH B2284 -1.351 -11.752 20.360 1.00 0.00 O +HETATM17646 O HOH B2284 50.430 55.307 -26.284 1.00 0.00 O +HETATM17647 H1 HOH B2284 -1.157 -10.816 20.305 1.00 0.00 H +HETATM17648 H1 HOH B2284 50.541 56.115 -26.785 1.00 0.00 H +HETATM17649 H2 HOH B2284 -0.934 -12.036 21.174 1.00 0.00 H +HETATM17650 H2 HOH B2284 51.301 55.120 -25.934 1.00 0.00 H +HETATM17651 O HOH B2285 -5.975 -18.419 21.362 1.00 0.00 O +HETATM17652 O HOH B2285 43.356 53.066 -16.377 1.00 0.00 O +HETATM17653 H1 HOH B2285 -6.200 -19.154 21.932 1.00 0.00 H +HETATM17654 H1 HOH B2285 43.128 52.549 -15.604 1.00 0.00 H +HETATM17655 H2 HOH B2285 -5.019 -18.379 21.389 1.00 0.00 H +HETATM17656 H2 HOH B2285 44.054 53.649 -16.080 1.00 0.00 H +HETATM17657 O HOH B2286 5.036 0.279 29.338 1.00 0.00 O +HETATM17658 O HOH B2286 49.304 51.854 -34.834 1.00 0.00 O +HETATM17659 H1 HOH B2286 4.144 0.287 29.685 1.00 0.00 H +HETATM17660 H1 HOH B2286 48.586 52.261 -34.348 1.00 0.00 H +HETATM17661 H2 HOH B2286 4.924 0.265 28.388 1.00 0.00 H +HETATM17662 H2 HOH B2286 49.019 50.951 -34.971 1.00 0.00 H +HETATM17663 O HOH B2287 -4.462 -11.819 26.921 1.00 0.00 O +HETATM17664 O HOH B2287 40.060 39.784 -33.993 1.00 0.00 O +HETATM17665 H1 HOH B2287 -4.462 -10.935 26.554 1.00 0.00 H +HETATM17666 H1 HOH B2287 40.582 40.143 -33.276 1.00 0.00 H +HETATM17667 H2 HOH B2287 -3.758 -12.271 26.458 1.00 0.00 H +HETATM17668 H2 HOH B2287 39.336 40.402 -34.096 1.00 0.00 H +HETATM17669 O HOH B2288 -2.029 -2.363 30.583 1.00 0.00 O +HETATM17670 O HOH B2288 38.826 55.101 -35.150 1.00 0.00 O +HETATM17671 H1 HOH B2288 -1.893 -1.629 31.181 1.00 0.00 H +HETATM17672 H1 HOH B2288 38.228 55.228 -35.886 1.00 0.00 H +HETATM17673 H2 HOH B2288 -2.876 -2.186 30.173 1.00 0.00 H +HETATM17674 H2 HOH B2288 38.354 54.521 -34.554 1.00 0.00 H +HETATM17675 O HOH B2289 -23.393 -8.402 23.321 1.00 0.00 O +HETATM17676 O HOH B2289 49.120 50.062 -27.724 1.00 0.00 O +HETATM17677 H1 HOH B2289 -23.566 -8.617 22.404 1.00 0.00 H +HETATM17678 H1 HOH B2289 49.746 50.776 -27.604 1.00 0.00 H +HETATM17679 H2 HOH B2289 -23.534 -9.224 23.791 1.00 0.00 H +HETATM17680 H2 HOH B2289 49.639 49.349 -28.099 1.00 0.00 H +HETATM17681 O HOH B2290 -5.827 -13.951 25.801 1.00 0.00 O +HETATM17682 O HOH B2290 41.979 52.344 -22.343 1.00 0.00 O +HETATM17683 H1 HOH B2290 -5.685 -13.881 24.857 1.00 0.00 H +HETATM17684 H1 HOH B2290 41.392 52.450 -23.092 1.00 0.00 H +HETATM17685 H2 HOH B2290 -5.513 -13.119 26.154 1.00 0.00 H +HETATM17686 H2 HOH B2290 42.436 53.182 -22.276 1.00 0.00 H +HETATM17687 O HOH B2291 -6.789 -18.069 28.554 1.00 0.00 O +HETATM17688 O HOH B2291 37.822 42.247 -28.125 1.00 0.00 O +HETATM17689 H1 HOH B2291 -6.836 -18.261 29.491 1.00 0.00 H +HETATM17690 H1 HOH B2291 37.614 41.829 -28.961 1.00 0.00 H +HETATM17691 H2 HOH B2291 -6.930 -18.914 28.129 1.00 0.00 H +HETATM17692 H2 HOH B2291 38.387 42.984 -28.360 1.00 0.00 H +HETATM17693 O HOH B2292 -1.284 -14.141 19.141 1.00 0.00 O +HETATM17694 O HOH B2292 46.836 53.045 -33.514 1.00 0.00 O +HETATM17695 H1 HOH B2292 -1.254 -13.223 19.410 1.00 0.00 H +HETATM17696 H1 HOH B2292 47.121 53.000 -32.602 1.00 0.00 H +HETATM17697 H2 HOH B2292 -1.795 -14.138 18.332 1.00 0.00 H +HETATM17698 H2 HOH B2292 46.097 53.653 -33.505 1.00 0.00 H +HETATM17699 O HOH B2293 5.031 1.117 33.658 1.00 0.00 O +HETATM17700 O HOH B2293 40.917 56.411 -41.901 1.00 0.00 O +HETATM17701 H1 HOH B2293 4.747 1.929 33.238 1.00 0.00 H +HETATM17702 H1 HOH B2293 41.826 56.215 -41.672 1.00 0.00 H +HETATM17703 H2 HOH B2293 5.920 1.302 33.960 1.00 0.00 H +HETATM17704 H2 HOH B2293 40.723 55.825 -42.632 1.00 0.00 H +HETATM17705 O HOH B2294 5.628 -16.874 25.590 1.00 0.00 O +HETATM17706 O HOH B2294 41.589 41.110 -32.306 1.00 0.00 O +HETATM17707 H1 HOH B2294 4.916 -17.499 25.727 1.00 0.00 H +HETATM17708 H1 HOH B2294 42.337 41.705 -32.262 1.00 0.00 H +HETATM17709 H2 HOH B2294 5.252 -16.026 25.824 1.00 0.00 H +HETATM17710 H2 HOH B2294 40.830 41.664 -32.122 1.00 0.00 H +HETATM17711 O HOH B2295 -16.449 -19.257 23.916 1.00 0.00 O +HETATM17712 O HOH B2295 49.665 49.116 -33.113 1.00 0.00 O +HETATM17713 H1 HOH B2295 -15.986 -18.782 24.606 1.00 0.00 H +HETATM17714 H1 HOH B2295 48.714 49.042 -33.195 1.00 0.00 H +HETATM17715 H2 HOH B2295 -16.760 -18.574 23.322 1.00 0.00 H +HETATM17716 H2 HOH B2295 50.005 48.333 -33.547 1.00 0.00 H +HETATM17717 O HOH B2296 1.691 -13.984 19.728 1.00 0.00 O +HETATM17718 O HOH B2296 49.469 55.807 -23.230 1.00 0.00 O +HETATM17719 H1 HOH B2296 2.404 -13.710 19.151 1.00 0.00 H +HETATM17720 H1 HOH B2296 49.011 55.420 -23.976 1.00 0.00 H +HETATM17721 H2 HOH B2296 1.104 -14.485 19.162 1.00 0.00 H +HETATM17722 H2 HOH B2296 49.781 56.653 -23.554 1.00 0.00 H +HETATM17723 O HOH B2297 1.040 0.629 18.387 1.00 0.00 O +HETATM17724 O HOH B2297 41.710 51.570 -40.019 1.00 0.00 O +HETATM17725 H1 HOH B2297 1.128 0.814 17.452 1.00 0.00 H +HETATM17726 H1 HOH B2297 40.890 52.063 -40.056 1.00 0.00 H +HETATM17727 H2 HOH B2297 1.852 0.179 18.620 1.00 0.00 H +HETATM17728 H2 HOH B2297 42.348 52.192 -39.670 1.00 0.00 H +HETATM17729 O HOH B2298 5.033 -10.409 18.071 1.00 0.00 O +HETATM17730 O HOH B2298 51.724 50.561 -33.563 1.00 0.00 O +HETATM17731 H1 HOH B2298 5.411 -10.569 17.207 1.00 0.00 H +HETATM17732 H1 HOH B2298 50.935 50.172 -33.186 1.00 0.00 H +HETATM17733 H2 HOH B2298 4.516 -11.194 18.256 1.00 0.00 H +HETATM17734 H2 HOH B2298 51.961 49.976 -34.282 1.00 0.00 H +HETATM17735 O HOH B2299 -2.608 -6.825 19.239 1.00 0.00 O +HETATM17736 O HOH B2299 47.508 51.755 -40.005 1.00 0.00 O +HETATM17737 H1 HOH B2299 -2.598 -6.479 18.347 1.00 0.00 H +HETATM17738 H1 HOH B2299 47.224 51.777 -39.092 1.00 0.00 H +HETATM17739 H2 HOH B2299 -3.416 -7.336 19.289 1.00 0.00 H +HETATM17740 H2 HOH B2299 47.912 50.894 -40.111 1.00 0.00 H +HETATM17741 O HOH B2300 4.388 7.998 19.903 1.00 0.00 O +HETATM17742 O HOH B2300 42.010 43.692 -36.867 1.00 0.00 O +HETATM17743 H1 HOH B2300 4.504 7.099 20.211 1.00 0.00 H +HETATM17744 H1 HOH B2300 42.452 43.975 -36.067 1.00 0.00 H +HETATM17745 H2 HOH B2300 5.106 8.136 19.286 1.00 0.00 H +HETATM17746 H2 HOH B2300 42.405 44.222 -37.560 1.00 0.00 H +HETATM17747 O HOH B2301 -1.939 4.285 17.674 1.00 0.00 O +HETATM17748 O HOH B2301 42.060 49.055 -33.477 1.00 0.00 O +HETATM17749 H1 HOH B2301 -2.715 4.213 18.230 1.00 0.00 H +HETATM17750 H1 HOH B2301 41.282 49.610 -33.534 1.00 0.00 H +HETATM17751 H2 HOH B2301 -1.866 3.429 17.252 1.00 0.00 H +HETATM17752 H2 HOH B2301 41.821 48.257 -33.949 1.00 0.00 H +HETATM17753 O HOH B2302 -4.815 -0.927 21.647 1.00 0.00 O +HETATM17754 O HOH B2302 50.192 51.146 -30.640 1.00 0.00 O +HETATM17755 H1 HOH B2302 -4.544 -1.685 21.130 1.00 0.00 H +HETATM17756 H1 HOH B2302 50.941 51.736 -30.729 1.00 0.00 H +HETATM17757 H2 HOH B2302 -4.800 -0.197 21.028 1.00 0.00 H +HETATM17758 H2 HOH B2302 50.470 50.339 -31.074 1.00 0.00 H +HETATM17759 O HOH B2303 2.568 -9.615 22.403 1.00 0.00 O +HETATM17760 O HOH B2303 46.161 44.651 -32.060 1.00 0.00 O +HETATM17761 H1 HOH B2303 2.925 -8.750 22.601 1.00 0.00 H +HETATM17762 H1 HOH B2303 46.075 45.322 -32.738 1.00 0.00 H +HETATM17763 H2 HOH B2303 3.171 -9.981 21.755 1.00 0.00 H +HETATM17764 H2 HOH B2303 47.008 44.829 -31.652 1.00 0.00 H +HETATM17765 O HOH B2304 -1.317 6.636 32.811 1.00 0.00 O +HETATM17766 O HOH B2304 43.630 53.615 -38.858 1.00 0.00 O +HETATM17767 H1 HOH B2304 -2.254 6.634 33.005 1.00 0.00 H +HETATM17768 H1 HOH B2304 44.312 54.229 -39.129 1.00 0.00 H +HETATM17769 H2 HOH B2304 -1.194 5.896 32.216 1.00 0.00 H +HETATM17770 H2 HOH B2304 43.554 53.742 -37.912 1.00 0.00 H +HETATM17771 O HOH B2305 -22.658 -15.438 21.082 1.00 0.00 O +HETATM17772 O HOH B2305 45.278 51.656 -35.269 1.00 0.00 O +HETATM17773 H1 HOH B2305 -22.979 -15.855 20.282 1.00 0.00 H +HETATM17774 H1 HOH B2305 46.032 52.092 -34.872 1.00 0.00 H +HETATM17775 H2 HOH B2305 -23.286 -15.697 21.756 1.00 0.00 H +HETATM17776 H2 HOH B2305 44.906 51.128 -34.563 1.00 0.00 H +HETATM17777 O HOH B2306 2.340 8.708 18.079 1.00 0.00 O +HETATM17778 O HOH B2306 52.035 43.443 -24.097 1.00 0.00 O +HETATM17779 H1 HOH B2306 3.160 8.357 18.426 1.00 0.00 H +HETATM17780 H1 HOH B2306 52.738 44.093 -24.100 1.00 0.00 H +HETATM17781 H2 HOH B2306 1.960 9.197 18.809 1.00 0.00 H +HETATM17782 H2 HOH B2306 51.825 43.321 -23.171 1.00 0.00 H +HETATM17783 O HOH B2307 -0.196 -1.677 18.621 1.00 0.00 O +HETATM17784 O HOH B2307 47.273 47.941 -19.538 1.00 0.00 O +HETATM17785 H1 HOH B2307 0.162 -0.812 18.420 1.00 0.00 H +HETATM17786 H1 HOH B2307 47.548 47.308 -18.874 1.00 0.00 H +HETATM17787 H2 HOH B2307 0.456 -2.079 19.196 1.00 0.00 H +HETATM17788 H2 HOH B2307 47.559 48.787 -19.194 1.00 0.00 H +HETATM17789 O HOH B2308 3.517 -17.247 17.644 1.00 0.00 O +HETATM17790 O HOH B2308 43.452 49.519 -41.243 1.00 0.00 O +HETATM17791 H1 HOH B2308 2.767 -17.820 17.805 1.00 0.00 H +HETATM17792 H1 HOH B2308 44.327 49.209 -41.011 1.00 0.00 H +HETATM17793 H2 HOH B2308 3.199 -16.370 17.855 1.00 0.00 H +HETATM17794 H2 HOH B2308 42.998 49.608 -40.405 1.00 0.00 H +HETATM17795 O HOH B2309 5.042 -17.020 32.927 1.00 0.00 O +HETATM17796 O HOH B2309 43.095 49.368 -16.656 1.00 0.00 O +HETATM17797 H1 HOH B2309 4.865 -17.801 33.452 1.00 0.00 H +HETATM17798 H1 HOH B2309 42.707 49.965 -16.016 1.00 0.00 H +HETATM17799 H2 HOH B2309 4.535 -16.327 33.351 1.00 0.00 H +HETATM17800 H2 HOH B2309 43.497 49.942 -17.307 1.00 0.00 H +HETATM17801 O HOH B2310 -0.371 -15.479 21.926 1.00 0.00 O +HETATM17802 O HOH B2310 49.116 48.174 -25.363 1.00 0.00 O +HETATM17803 H1 HOH B2310 -0.487 -15.663 20.994 1.00 0.00 H +HETATM17804 H1 HOH B2310 48.200 48.287 -25.107 1.00 0.00 H +HETATM17805 H2 HOH B2310 -0.124 -16.321 22.308 1.00 0.00 H +HETATM17806 H2 HOH B2310 49.346 48.994 -25.800 1.00 0.00 H +HETATM17807 O HOH B2311 -0.766 -7.465 31.048 1.00 0.00 O +HETATM17808 O HOH B2311 41.020 49.651 -21.601 1.00 0.00 O +HETATM17809 H1 HOH B2311 -1.065 -7.558 30.144 1.00 0.00 H +HETATM17810 H1 HOH B2311 40.116 49.898 -21.407 1.00 0.00 H +HETATM17811 H2 HOH B2311 -0.506 -6.547 31.122 1.00 0.00 H +HETATM17812 H2 HOH B2311 41.510 50.471 -21.546 1.00 0.00 H +HETATM17813 O HOH B2312 -3.089 -15.973 27.092 1.00 0.00 O +HETATM17814 O HOH B2312 51.327 53.460 -21.636 1.00 0.00 O +HETATM17815 H1 HOH B2312 -2.201 -15.755 27.375 1.00 0.00 H +HETATM17816 H1 HOH B2312 50.557 54.026 -21.692 1.00 0.00 H +HETATM17817 H2 HOH B2312 -3.415 -15.169 26.686 1.00 0.00 H +HETATM17818 H2 HOH B2312 51.373 53.208 -20.714 1.00 0.00 H +HETATM17819 O HOH B2313 -19.094 -8.630 24.403 1.00 0.00 O +HETATM17820 O HOH B2313 41.004 45.665 -38.605 1.00 0.00 O +HETATM17821 H1 HOH B2313 -19.527 -9.263 24.977 1.00 0.00 H +HETATM17822 H1 HOH B2313 41.566 46.407 -38.828 1.00 0.00 H +HETATM17823 H2 HOH B2313 -18.797 -7.937 24.992 1.00 0.00 H +HETATM17824 H2 HOH B2313 40.755 45.818 -37.693 1.00 0.00 H +HETATM17825 O HOH B2314 -18.320 -14.147 29.845 1.00 0.00 O +HETATM17826 O HOH B2314 51.827 52.598 -18.818 1.00 0.00 O +HETATM17827 H1 HOH B2314 -17.610 -14.260 29.213 1.00 0.00 H +HETATM17828 H1 HOH B2314 52.580 52.195 -18.386 1.00 0.00 H +HETATM17829 H2 HOH B2314 -18.392 -13.200 29.959 1.00 0.00 H +HETATM17830 H2 HOH B2314 51.136 51.937 -18.762 1.00 0.00 H +HETATM17831 O HOH B2315 -23.863 -10.420 30.753 1.00 0.00 O +HETATM17832 O HOH B2315 50.604 54.979 -19.190 1.00 0.00 O +HETATM17833 H1 HOH B2315 -24.545 -10.405 31.425 1.00 0.00 H +HETATM17834 H1 HOH B2315 51.259 55.533 -19.615 1.00 0.00 H +HETATM17835 H2 HOH B2315 -24.147 -11.097 30.138 1.00 0.00 H +HETATM17836 H2 HOH B2315 51.115 54.312 -18.732 1.00 0.00 H +HETATM17837 O HOH B2316 -2.365 -6.239 32.973 1.00 0.00 O +HETATM17838 O HOH B2316 52.687 44.105 -39.451 1.00 0.00 O +HETATM17839 H1 HOH B2316 -1.724 -6.807 32.545 1.00 0.00 H +HETATM17840 H1 HOH B2316 52.951 43.242 -39.132 1.00 0.00 H +HETATM17841 H2 HOH B2316 -1.882 -5.835 33.694 1.00 0.00 H +HETATM17842 H2 HOH B2316 51.961 43.927 -40.050 1.00 0.00 H +HETATM17843 O HOH B2317 -21.235 -4.277 34.297 1.00 0.00 O +HETATM17844 O HOH B2317 47.771 52.864 -19.664 1.00 0.00 O +HETATM17845 H1 HOH B2317 -21.084 -3.450 34.754 1.00 0.00 H +HETATM17846 H1 HOH B2317 48.424 52.971 -20.356 1.00 0.00 H +HETATM17847 H2 HOH B2317 -22.048 -4.138 33.811 1.00 0.00 H +HETATM17848 H2 HOH B2317 47.456 53.751 -19.492 1.00 0.00 H +HETATM17849 O HOH B2318 -10.630 -13.733 32.494 1.00 0.00 O +HETATM17850 O HOH B2318 44.928 44.563 -26.466 1.00 0.00 O +HETATM17851 H1 HOH B2318 -10.127 -13.338 31.782 1.00 0.00 H +HETATM17852 H1 HOH B2318 44.106 44.580 -26.956 1.00 0.00 H +HETATM17853 H2 HOH B2318 -10.944 -12.988 33.007 1.00 0.00 H +HETATM17854 H2 HOH B2318 44.659 44.524 -25.548 1.00 0.00 H +HETATM17855 O HOH B2319 -7.156 -17.944 31.118 1.00 0.00 O +HETATM17856 O HOH B2319 45.913 49.701 -30.547 1.00 0.00 O +HETATM17857 H1 HOH B2319 -6.915 -18.502 31.858 1.00 0.00 H +HETATM17858 H1 HOH B2319 46.469 48.929 -30.655 1.00 0.00 H +HETATM17859 H2 HOH B2319 -7.376 -17.101 31.515 1.00 0.00 H +HETATM17860 H2 HOH B2319 45.811 49.792 -29.599 1.00 0.00 H +HETATM17861 O HOH B2320 3.102 -11.890 24.232 1.00 0.00 O +HETATM17862 O HOH B2320 47.148 50.469 -18.512 1.00 0.00 O +HETATM17863 H1 HOH B2320 2.707 -11.130 23.804 1.00 0.00 H +HETATM17864 H1 HOH B2320 47.403 51.302 -18.910 1.00 0.00 H +HETATM17865 H2 HOH B2320 3.081 -12.577 23.566 1.00 0.00 H +HETATM17866 H2 HOH B2320 46.382 50.189 -19.013 1.00 0.00 H +HETATM17867 O HOH B2321 -19.733 -11.980 17.216 1.00 0.00 O +HETATM17868 O HOH B2321 48.460 45.910 -17.289 1.00 0.00 O +HETATM17869 H1 HOH B2321 -19.822 -11.044 17.395 1.00 0.00 H +HETATM17870 H1 HOH B2321 47.850 46.614 -17.071 1.00 0.00 H +HETATM17871 H2 HOH B2321 -18.792 -12.146 17.271 1.00 0.00 H +HETATM17872 H2 HOH B2321 47.918 45.246 -17.715 1.00 0.00 H +HETATM17873 O HOH B2322 -20.793 -14.892 31.578 1.00 0.00 O +HETATM17874 O HOH B2322 38.671 52.687 -17.536 1.00 0.00 O +HETATM17875 H1 HOH B2322 -20.085 -14.439 31.119 1.00 0.00 H +HETATM17876 H1 HOH B2322 39.163 52.539 -18.343 1.00 0.00 H +HETATM17877 H2 HOH B2322 -21.525 -14.275 31.559 1.00 0.00 H +HETATM17878 H2 HOH B2322 38.360 51.818 -17.281 1.00 0.00 H +HETATM17879 O HOH B2323 -22.662 -15.627 34.217 1.00 0.00 O +HETATM17880 O HOH B2323 41.292 47.989 -24.893 1.00 0.00 O +HETATM17881 H1 HOH B2323 -23.104 -16.073 33.494 1.00 0.00 H +HETATM17882 H1 HOH B2323 41.891 47.693 -24.207 1.00 0.00 H +HETATM17883 H2 HOH B2323 -23.291 -14.969 34.513 1.00 0.00 H +HETATM17884 H2 HOH B2323 40.817 47.200 -25.153 1.00 0.00 H +HETATM17885 O HOH B2324 -20.586 -17.047 22.396 1.00 0.00 O +HETATM17886 O HOH B2324 41.539 46.078 -19.969 1.00 0.00 O +HETATM17887 H1 HOH B2324 -19.632 -16.970 22.429 1.00 0.00 H +HETATM17888 H1 HOH B2324 41.492 45.122 -19.984 1.00 0.00 H +HETATM17889 H2 HOH B2324 -20.869 -16.302 21.866 1.00 0.00 H +HETATM17890 H2 HOH B2324 40.886 46.361 -20.608 1.00 0.00 H +HETATM17891 O HOH B2325 -0.052 -4.868 30.288 1.00 0.00 O +HETATM17892 O HOH B2325 39.183 52.596 -39.870 1.00 0.00 O +HETATM17893 H1 HOH B2325 -0.634 -4.139 30.075 1.00 0.00 H +HETATM17894 H1 HOH B2325 38.350 52.228 -39.573 1.00 0.00 H +HETATM17895 H2 HOH B2325 0.510 -4.530 30.986 1.00 0.00 H +HETATM17896 H2 HOH B2325 39.090 53.539 -39.734 1.00 0.00 H +HETATM17897 O HOH B2326 -1.825 -4.609 21.143 1.00 0.00 O +HETATM17898 O HOH B2326 47.708 42.102 -17.490 1.00 0.00 O +HETATM17899 H1 HOH B2326 -2.483 -4.098 20.671 1.00 0.00 H +HETATM17900 H1 HOH B2326 47.523 42.156 -16.553 1.00 0.00 H +HETATM17901 H2 HOH B2326 -1.882 -5.485 20.762 1.00 0.00 H +HETATM17902 H2 HOH B2326 47.303 42.886 -17.861 1.00 0.00 H +HETATM17903 O HOH B2327 -4.818 -20.127 34.092 1.00 0.00 O +HETATM17904 O HOH B2327 39.101 49.417 -15.998 1.00 0.00 O +HETATM17905 H1 HOH B2327 -4.520 -19.837 33.230 1.00 0.00 H +HETATM17906 H1 HOH B2327 39.337 48.531 -16.272 1.00 0.00 H +HETATM17907 H2 HOH B2327 -5.692 -19.749 34.184 1.00 0.00 H +HETATM17908 H2 HOH B2327 39.726 49.629 -15.305 1.00 0.00 H +HETATM17909 O HOH B2328 -2.401 9.545 21.145 1.00 0.00 O +HETATM17910 O HOH B2328 45.918 56.736 -16.909 1.00 0.00 O +HETATM17911 H1 HOH B2328 -2.880 10.367 21.241 1.00 0.00 H +HETATM17912 H1 HOH B2328 46.241 56.198 -17.633 1.00 0.00 H +HETATM17913 H2 HOH B2328 -2.079 9.350 22.025 1.00 0.00 H +HETATM17914 H2 HOH B2328 46.163 57.630 -17.147 1.00 0.00 H +HETATM17915 O HOH B2329 -4.594 3.812 30.415 1.00 0.00 O +HETATM17916 O HOH B2329 41.324 46.375 -15.180 1.00 0.00 O +HETATM17917 H1 HOH B2329 -4.094 3.955 29.611 1.00 0.00 H +HETATM17918 H1 HOH B2329 41.901 46.598 -15.910 1.00 0.00 H +HETATM17919 H2 HOH B2329 -3.992 3.341 30.991 1.00 0.00 H +HETATM17920 H2 HOH B2329 41.858 46.521 -14.399 1.00 0.00 H +HETATM17921 O HOH B2330 -8.135 -17.593 23.891 1.00 0.00 O +HETATM17922 O HOH B2330 44.651 49.914 -19.742 1.00 0.00 O +HETATM17923 H1 HOH B2330 -7.874 -18.469 23.608 1.00 0.00 H +HETATM17924 H1 HOH B2330 43.993 50.507 -19.379 1.00 0.00 H +HETATM17925 H2 HOH B2330 -7.315 -17.166 24.137 1.00 0.00 H +HETATM17926 H2 HOH B2330 44.165 49.118 -19.958 1.00 0.00 H +HETATM17927 O HOH B2331 -6.517 -16.537 25.678 1.00 0.00 O +HETATM17928 O HOH B2331 38.264 49.002 -30.490 1.00 0.00 O +HETATM17929 H1 HOH B2331 -6.350 -15.607 25.834 1.00 0.00 H +HETATM17930 H1 HOH B2331 37.753 49.623 -29.972 1.00 0.00 H +HETATM17931 H2 HOH B2331 -6.677 -16.902 26.548 1.00 0.00 H +HETATM17932 H2 HOH B2331 37.612 48.421 -30.880 1.00 0.00 H +HETATM17933 O HOH B2332 -4.043 3.922 19.679 1.00 0.00 O +HETATM17934 O HOH B2332 45.748 41.577 -39.733 1.00 0.00 O +HETATM17935 H1 HOH B2332 -4.767 4.411 19.290 1.00 0.00 H +HETATM17936 H1 HOH B2332 45.198 41.648 -40.514 1.00 0.00 H +HETATM17937 H2 HOH B2332 -4.122 4.084 20.619 1.00 0.00 H +HETATM17938 H2 HOH B2332 46.602 41.908 -40.011 1.00 0.00 H +HETATM17939 O HOH B2333 2.777 1.229 24.981 1.00 0.00 O +HETATM17940 O HOH B2333 42.783 46.954 -17.604 1.00 0.00 O +HETATM17941 H1 HOH B2333 2.645 1.813 25.728 1.00 0.00 H +HETATM17942 H1 HOH B2333 42.302 46.840 -18.423 1.00 0.00 H +HETATM17943 H2 HOH B2333 1.994 0.679 24.964 1.00 0.00 H +HETATM17944 H2 HOH B2333 42.902 47.900 -17.525 1.00 0.00 H +HETATM17945 O HOH B2334 -3.258 -18.075 21.594 1.00 0.00 O +HETATM17946 O HOH B2334 49.939 50.634 -18.145 1.00 0.00 O +HETATM17947 H1 HOH B2334 -3.261 -17.526 22.379 1.00 0.00 H +HETATM17948 H1 HOH B2334 49.101 50.500 -18.587 1.00 0.00 H +HETATM17949 H2 HOH B2334 -2.811 -17.546 20.933 1.00 0.00 H +HETATM17950 H2 HOH B2334 50.238 49.752 -17.925 1.00 0.00 H +HETATM17951 O HOH B2335 -2.364 -10.046 33.075 1.00 0.00 O +HETATM17952 O HOH B2335 40.785 51.283 -28.027 1.00 0.00 O +HETATM17953 H1 HOH B2335 -2.389 -9.867 32.134 1.00 0.00 H +HETATM17954 H1 HOH B2335 40.021 50.863 -27.633 1.00 0.00 H +HETATM17955 H2 HOH B2335 -1.484 -10.391 33.230 1.00 0.00 H +HETATM17956 H2 HOH B2335 41.535 50.837 -27.632 1.00 0.00 H +HETATM17957 O HOH B2336 -7.763 -2.095 30.210 1.00 0.00 O +HETATM17958 O HOH B2336 47.051 41.228 -20.781 1.00 0.00 O +HETATM17959 H1 HOH B2336 -7.643 -2.685 29.466 1.00 0.00 H +HETATM17960 H1 HOH B2336 47.426 41.109 -19.908 1.00 0.00 H +HETATM17961 H2 HOH B2336 -6.925 -1.642 30.294 1.00 0.00 H +HETATM17962 H2 HOH B2336 47.801 41.434 -21.339 1.00 0.00 H +HETATM17963 O HOH B2337 3.492 -2.754 26.216 1.00 0.00 O +HETATM17964 O HOH B2337 40.002 41.849 -20.553 1.00 0.00 O +HETATM17965 H1 HOH B2337 3.375 -2.888 27.156 1.00 0.00 H +HETATM17966 H1 HOH B2337 40.673 42.401 -20.150 1.00 0.00 H +HETATM17967 H2 HOH B2337 3.936 -1.908 26.148 1.00 0.00 H +HETATM17968 H2 HOH B2337 39.382 42.468 -20.937 1.00 0.00 H +HETATM17969 O HOH B2338 -23.339 5.418 30.826 1.00 0.00 O +HETATM17970 O HOH B2338 43.430 56.358 -36.081 1.00 0.00 O +HETATM17971 H1 HOH B2338 -24.163 5.054 31.148 1.00 0.00 H +HETATM17972 H1 HOH B2338 43.243 55.428 -35.956 1.00 0.00 H +HETATM17973 H2 HOH B2338 -23.141 4.906 30.042 1.00 0.00 H +HETATM17974 H2 HOH B2338 43.461 56.719 -35.195 1.00 0.00 H +HETATM17975 O HOH B2339 -22.292 8.148 20.363 1.00 0.00 O +HETATM17976 O HOH B2339 45.174 54.659 -15.154 1.00 0.00 O +HETATM17977 H1 HOH B2339 -22.724 8.589 19.632 1.00 0.00 H +HETATM17978 H1 HOH B2339 45.597 55.424 -15.545 1.00 0.00 H +HETATM17979 H2 HOH B2339 -21.905 8.858 20.876 1.00 0.00 H +HETATM17980 H2 HOH B2339 44.688 55.009 -14.407 1.00 0.00 H +HETATM17981 O HOH B2340 -6.913 -0.571 23.788 1.00 0.00 O +HETATM17982 O HOH B2340 37.403 40.440 -14.209 1.00 0.00 O +HETATM17983 H1 HOH B2340 -7.801 -0.916 23.882 1.00 0.00 H +HETATM17984 H1 HOH B2340 38.203 40.886 -13.931 1.00 0.00 H +HETATM17985 H2 HOH B2340 -6.651 -0.822 22.902 1.00 0.00 H +HETATM17986 H2 HOH B2340 36.736 41.127 -14.217 1.00 0.00 H +HETATM17987 O HOH B2341 2.303 -2.622 30.414 1.00 0.00 O +HETATM17988 O HOH B2341 48.359 52.028 -24.187 1.00 0.00 O +HETATM17989 H1 HOH B2341 1.907 -2.402 31.258 1.00 0.00 H +HETATM17990 H1 HOH B2341 47.857 51.238 -24.384 1.00 0.00 H +HETATM17991 H2 HOH B2341 2.440 -3.569 30.454 1.00 0.00 H +HETATM17992 H2 HOH B2341 48.280 52.565 -24.976 1.00 0.00 H +HETATM17993 O HOH B2342 -4.440 3.361 22.307 1.00 0.00 O +HETATM17994 O HOH B2342 46.440 44.324 -18.439 1.00 0.00 O +HETATM17995 H1 HOH B2342 -4.913 2.529 22.324 1.00 0.00 H +HETATM17996 H1 HOH B2342 45.541 44.387 -18.116 1.00 0.00 H +HETATM17997 H2 HOH B2342 -3.526 3.120 22.458 1.00 0.00 H +HETATM17998 H2 HOH B2342 46.350 44.278 -19.391 1.00 0.00 H +HETATM17999 O HOH B2343 -1.328 1.440 30.346 1.00 0.00 O +HETATM18000 O HOH B2343 43.787 51.222 -13.628 1.00 0.00 O +HETATM18001 H1 HOH B2343 -1.803 1.424 29.515 1.00 0.00 H +HETATM18002 H1 HOH B2343 44.735 51.352 -13.620 1.00 0.00 H +HETATM18003 H2 HOH B2343 -0.420 1.254 30.107 1.00 0.00 H +HETATM18004 H2 HOH B2343 43.618 50.636 -12.890 1.00 0.00 H +HETATM18005 O HOH B2344 -2.846 6.838 20.789 1.00 0.00 O +HETATM18006 O HOH B2344 43.039 48.061 -20.606 1.00 0.00 O +HETATM18007 H1 HOH B2344 -2.539 6.517 19.941 1.00 0.00 H +HETATM18008 H1 HOH B2344 42.632 47.203 -20.488 1.00 0.00 H +HETATM18009 H2 HOH B2344 -2.571 7.755 20.812 1.00 0.00 H +HETATM18010 H2 HOH B2344 42.526 48.477 -21.299 1.00 0.00 H +HETATM18011 O HOH B2345 -1.806 2.997 23.104 1.00 0.00 O +HETATM18012 O HOH B2345 41.587 42.300 -13.493 1.00 0.00 O +HETATM18013 H1 HOH B2345 -1.858 2.213 23.651 1.00 0.00 H +HETATM18014 H1 HOH B2345 41.031 42.228 -12.718 1.00 0.00 H +HETATM18015 H2 HOH B2345 -0.888 3.044 22.837 1.00 0.00 H +HETATM18016 H2 HOH B2345 41.103 41.842 -14.180 1.00 0.00 H +HETATM18017 O HOH B2346 0.857 -16.939 29.265 1.00 0.00 O +HETATM18018 O HOH B2346 48.662 54.216 -39.904 1.00 0.00 O +HETATM18019 H1 HOH B2346 0.484 -17.546 28.626 1.00 0.00 H +HETATM18020 H1 HOH B2346 49.058 54.491 -40.730 1.00 0.00 H +HETATM18021 H2 HOH B2346 1.713 -16.707 28.905 1.00 0.00 H +HETATM18022 H2 HOH B2346 48.230 53.387 -40.109 1.00 0.00 H +HETATM18023 O HOH B2347 -21.319 6.582 32.427 1.00 0.00 O +HETATM18024 O HOH B2347 50.286 41.458 -18.817 1.00 0.00 O +HETATM18025 H1 HOH B2347 -21.960 6.108 31.898 1.00 0.00 H +HETATM18026 H1 HOH B2347 50.927 41.365 -18.112 1.00 0.00 H +HETATM18027 H2 HOH B2347 -21.256 7.443 32.014 1.00 0.00 H +HETATM18028 H2 HOH B2347 49.519 41.844 -18.394 1.00 0.00 H +HETATM18029 O HOH B2348 -0.260 1.640 20.590 1.00 0.00 O +HETATM18030 O HOH B2348 44.848 50.646 -22.344 1.00 0.00 O +HETATM18031 H1 HOH B2348 0.385 2.263 20.924 1.00 0.00 H +HETATM18032 H1 HOH B2348 43.924 50.803 -22.538 1.00 0.00 H +HETATM18033 H2 HOH B2348 0.065 1.399 19.723 1.00 0.00 H +HETATM18034 H2 HOH B2348 44.856 50.358 -21.431 1.00 0.00 H +HETATM18035 O HOH B2349 0.951 -3.666 20.585 1.00 0.00 O +HETATM18036 O HOH B2349 43.817 56.967 -19.555 1.00 0.00 O +HETATM18037 H1 HOH B2349 1.058 -4.322 19.896 1.00 0.00 H +HETATM18038 H1 HOH B2349 44.697 56.882 -19.189 1.00 0.00 H +HETATM18039 H2 HOH B2349 0.117 -3.888 21.000 1.00 0.00 H +HETATM18040 H2 HOH B2349 43.603 57.895 -19.454 1.00 0.00 H +HETATM18041 O HOH B2350 3.700 -5.143 30.980 1.00 0.00 O +HETATM18042 O HOH B2350 42.839 47.820 -37.759 1.00 0.00 O +HETATM18043 H1 HOH B2350 3.956 -6.032 30.736 1.00 0.00 H +HETATM18044 H1 HOH B2350 42.270 48.572 -37.594 1.00 0.00 H +HETATM18045 H2 HOH B2350 4.334 -4.580 30.534 1.00 0.00 H +HETATM18046 H2 HOH B2350 43.597 47.963 -37.193 1.00 0.00 H +HETATM18047 O HOH B2351 -2.875 -2.509 25.846 1.00 0.00 O +HETATM18048 O HOH B2351 42.537 44.384 -27.674 1.00 0.00 O +HETATM18049 H1 HOH B2351 -3.685 -2.221 26.267 1.00 0.00 H +HETATM18050 H1 HOH B2351 42.055 44.936 -28.289 1.00 0.00 H +HETATM18051 H2 HOH B2351 -3.165 -3.016 25.088 1.00 0.00 H +HETATM18052 H2 HOH B2351 41.910 44.199 -26.975 1.00 0.00 H +HETATM18053 O HOH B2352 -3.063 1.112 27.762 1.00 0.00 O +HETATM18054 O HOH B2352 50.879 48.093 -17.812 1.00 0.00 O +HETATM18055 H1 HOH B2352 -4.000 1.195 27.939 1.00 0.00 H +HETATM18056 H1 HOH B2352 50.165 47.460 -17.741 1.00 0.00 H +HETATM18057 H2 HOH B2352 -3.016 0.736 26.883 1.00 0.00 H +HETATM18058 H2 HOH B2352 51.350 48.018 -16.982 1.00 0.00 H +HETATM18059 O HOH B2353 -4.659 1.354 24.446 1.00 0.00 O +HETATM18060 O HOH B2353 51.780 56.649 -36.232 1.00 0.00 O +HETATM18061 H1 HOH B2353 -5.254 0.686 24.105 1.00 0.00 H +HETATM18062 H1 HOH B2353 51.075 56.355 -36.810 1.00 0.00 H +HETATM18063 H2 HOH B2353 -3.861 0.874 24.665 1.00 0.00 H +HETATM18064 H2 HOH B2353 51.338 56.891 -35.418 1.00 0.00 H +HETATM18065 O HOH B2354 -0.668 -2.438 27.368 1.00 0.00 O +HETATM18066 O HOH B2354 37.245 49.475 -17.939 1.00 0.00 O +HETATM18067 H1 HOH B2354 -0.219 -3.252 27.141 1.00 0.00 H +HETATM18068 H1 HOH B2354 37.954 49.351 -17.308 1.00 0.00 H +HETATM18069 H2 HOH B2354 -1.419 -2.406 26.775 1.00 0.00 H +HETATM18070 H2 HOH B2354 37.681 49.782 -18.733 1.00 0.00 H +HETATM18071 O HOH B2355 3.099 5.650 23.362 1.00 0.00 O +HETATM18072 O HOH B2355 51.071 39.975 -29.916 1.00 0.00 O +HETATM18073 H1 HOH B2355 3.386 4.747 23.492 1.00 0.00 H +HETATM18074 H1 HOH B2355 51.736 39.325 -29.687 1.00 0.00 H +HETATM18075 H2 HOH B2355 3.024 5.744 22.412 1.00 0.00 H +HETATM18076 H2 HOH B2355 51.216 40.694 -29.302 1.00 0.00 H +HETATM18077 O HOH B2356 4.626 -4.936 34.239 1.00 0.00 O +HETATM18078 O HOH B2356 40.743 43.820 -16.272 1.00 0.00 O +HETATM18079 H1 HOH B2356 4.296 -5.142 35.113 1.00 0.00 H +HETATM18080 H1 HOH B2356 39.815 43.955 -16.463 1.00 0.00 H +HETATM18081 H2 HOH B2356 4.186 -5.561 33.663 1.00 0.00 H +HETATM18082 H2 HOH B2356 40.977 44.544 -15.692 1.00 0.00 H +HETATM18083 O HOH B2357 1.144 -18.045 19.129 1.00 0.00 O +HETATM18084 O HOH B2357 40.196 52.575 -19.800 1.00 0.00 O +HETATM18085 H1 HOH B2357 0.325 -17.552 19.084 1.00 0.00 H +HETATM18086 H1 HOH B2357 40.155 53.521 -19.658 1.00 0.00 H +HETATM18087 H2 HOH B2357 0.907 -18.867 19.558 1.00 0.00 H +HETATM18088 H2 HOH B2357 40.512 52.482 -20.699 1.00 0.00 H +HETATM18089 O HOH B2358 3.466 -3.708 21.816 1.00 0.00 O +HETATM18090 O HOH B2358 50.944 51.869 -26.811 1.00 0.00 O +HETATM18091 H1 HOH B2358 2.793 -3.741 21.136 1.00 0.00 H +HETATM18092 H1 HOH B2358 50.563 52.627 -26.367 1.00 0.00 H +HETATM18093 H2 HOH B2358 3.855 -2.837 21.727 1.00 0.00 H +HETATM18094 H2 HOH B2358 51.801 51.756 -26.400 1.00 0.00 H +HETATM18095 O HOH B2359 -12.577 -16.005 32.321 1.00 0.00 O +HETATM18096 O HOH B2359 42.839 51.629 -18.751 1.00 0.00 O +HETATM18097 H1 HOH B2359 -13.314 -15.799 32.897 1.00 0.00 H +HETATM18098 H1 HOH B2359 41.998 51.950 -19.079 1.00 0.00 H +HETATM18099 H2 HOH B2359 -11.875 -15.424 32.613 1.00 0.00 H +HETATM18100 H2 HOH B2359 43.188 52.355 -18.235 1.00 0.00 H +HETATM18101 O HOH B2360 0.256 9.527 20.120 1.00 0.00 O +HETATM18102 O HOH B2360 35.795 48.622 -22.774 1.00 0.00 O +HETATM18103 H1 HOH B2360 -0.691 9.414 20.196 1.00 0.00 H +HETATM18104 H1 HOH B2360 35.511 47.819 -22.338 1.00 0.00 H +HETATM18105 H2 HOH B2360 0.610 9.118 20.910 1.00 0.00 H +HETATM18106 H2 HOH B2360 35.609 49.317 -22.143 1.00 0.00 H +HETATM18107 O HOH B2361 -0.217 8.283 25.526 1.00 0.00 O +HETATM18108 O HOH B2361 46.993 49.744 -24.390 1.00 0.00 O +HETATM18109 H1 HOH B2361 0.615 7.810 25.541 1.00 0.00 H +HETATM18110 H1 HOH B2361 46.379 49.086 -24.715 1.00 0.00 H +HETATM18111 H2 HOH B2361 -0.848 7.670 25.903 1.00 0.00 H +HETATM18112 H2 HOH B2361 46.841 49.769 -23.445 1.00 0.00 H +HETATM18113 O HOH B2362 3.258 8.157 24.441 1.00 0.00 O +HETATM18114 O HOH B2362 46.405 49.781 -27.790 1.00 0.00 O +HETATM18115 H1 HOH B2362 3.195 7.205 24.360 1.00 0.00 H +HETATM18116 H1 HOH B2362 47.338 49.974 -27.884 1.00 0.00 H +HETATM18117 H2 HOH B2362 3.183 8.322 25.381 1.00 0.00 H +HETATM18118 H2 HOH B2362 46.375 49.003 -27.234 1.00 0.00 H +HETATM18119 O HOH B2363 2.346 3.051 33.972 1.00 0.00 O +HETATM18120 O HOH B2363 39.185 47.005 -17.101 1.00 0.00 O +HETATM18121 H1 HOH B2363 2.675 3.344 33.122 1.00 0.00 H +HETATM18122 H1 HOH B2363 39.985 46.486 -17.017 1.00 0.00 H +HETATM18123 H2 HOH B2363 2.069 2.147 33.824 1.00 0.00 H +HETATM18124 H2 HOH B2363 39.039 47.069 -18.045 1.00 0.00 H +HETATM18125 O HOH B2364 4.271 3.231 18.987 1.00 0.00 O +HETATM18126 O HOH B2364 36.619 53.994 -13.506 1.00 0.00 O +HETATM18127 H1 HOH B2364 5.175 3.536 19.055 1.00 0.00 H +HETATM18128 H1 HOH B2364 37.167 54.758 -13.688 1.00 0.00 H +HETATM18129 H2 HOH B2364 3.858 3.838 18.373 1.00 0.00 H +HETATM18130 H2 HOH B2364 36.577 53.951 -12.551 1.00 0.00 H +HETATM18131 O HOH B2365 -6.270 9.148 30.704 1.00 0.00 O +HETATM18132 O HOH B2365 46.974 53.008 -14.261 1.00 0.00 O +HETATM18133 H1 HOH B2365 -5.547 9.771 30.772 1.00 0.00 H +HETATM18134 H1 HOH B2365 46.334 53.555 -14.716 1.00 0.00 H +HETATM18135 H2 HOH B2365 -5.851 8.317 30.482 1.00 0.00 H +HETATM18136 H2 HOH B2365 47.532 52.661 -14.957 1.00 0.00 H +HETATM18137 O HOH B2366 0.931 5.824 28.628 1.00 0.00 O +HETATM18138 O HOH B2366 52.591 56.428 -20.515 1.00 0.00 O +HETATM18139 H1 HOH B2366 0.680 5.411 27.802 1.00 0.00 H +HETATM18140 H1 HOH B2366 52.435 57.351 -20.314 1.00 0.00 H +HETATM18141 H2 HOH B2366 0.305 6.540 28.738 1.00 0.00 H +HETATM18142 H2 HOH B2366 53.491 56.402 -20.839 1.00 0.00 H +HETATM18143 O HOH B2367 -8.911 3.276 19.891 1.00 0.00 O +HETATM18144 O HOH B2367 51.462 43.125 -41.652 1.00 0.00 O +HETATM18145 H1 HOH B2367 -8.428 3.094 19.085 1.00 0.00 H +HETATM18146 H1 HOH B2367 52.021 42.349 -41.690 1.00 0.00 H +HETATM18147 H2 HOH B2367 -9.006 2.421 20.311 1.00 0.00 H +HETATM18148 H2 HOH B2367 51.117 43.216 -42.540 1.00 0.00 H +HETATM18149 O HOH B2368 -10.861 7.733 32.218 1.00 0.00 O +HETATM18150 O HOH B2368 36.503 43.232 -19.185 1.00 0.00 O +HETATM18151 H1 HOH B2368 -9.925 7.664 32.405 1.00 0.00 H +HETATM18152 H1 HOH B2368 36.184 42.355 -19.396 1.00 0.00 H +HETATM18153 H2 HOH B2368 -11.108 6.864 31.902 1.00 0.00 H +HETATM18154 H2 HOH B2368 37.266 43.353 -19.751 1.00 0.00 H +HETATM18155 O HOH B2369 0.795 4.973 18.666 1.00 0.00 O +HETATM18156 O HOH B2369 46.147 46.992 -27.218 1.00 0.00 O +HETATM18157 H1 HOH B2369 -0.116 4.682 18.682 1.00 0.00 H +HETATM18158 H1 HOH B2369 46.172 46.138 -26.786 1.00 0.00 H +HETATM18159 H2 HOH B2369 1.016 5.019 17.736 1.00 0.00 H +HETATM18160 H2 HOH B2369 45.769 46.814 -28.079 1.00 0.00 H +HETATM18161 O HOH B2370 -3.218 6.980 23.403 1.00 0.00 O +HETATM18162 O HOH B2370 51.186 44.003 -17.030 1.00 0.00 O +HETATM18163 H1 HOH B2370 -2.953 6.753 22.512 1.00 0.00 H +HETATM18164 H1 HOH B2370 50.491 44.661 -17.019 1.00 0.00 H +HETATM18165 H2 HOH B2370 -2.836 7.844 23.555 1.00 0.00 H +HETATM18166 H2 HOH B2370 51.419 43.915 -17.954 1.00 0.00 H +HETATM18167 O HOH B2371 -8.325 -15.622 32.626 1.00 0.00 O +HETATM18168 O HOH B2371 45.006 47.898 -14.888 1.00 0.00 O +HETATM18169 H1 HOH B2371 -8.291 -15.676 33.581 1.00 0.00 H +HETATM18170 H1 HOH B2371 44.430 47.991 -15.647 1.00 0.00 H +HETATM18171 H2 HOH B2371 -8.919 -14.892 32.449 1.00 0.00 H +HETATM18172 H2 HOH B2371 45.815 48.340 -15.145 1.00 0.00 H +HETATM18173 O HOH B2372 -21.492 7.277 29.122 1.00 0.00 O +HETATM18174 O HOH B2372 43.575 46.911 -23.409 1.00 0.00 O +HETATM18175 H1 HOH B2372 -22.348 6.852 29.070 1.00 0.00 H +HETATM18176 H1 HOH B2372 43.552 45.955 -23.436 1.00 0.00 H +HETATM18177 H2 HOH B2372 -21.104 7.144 28.258 1.00 0.00 H +HETATM18178 H2 HOH B2372 44.415 47.120 -22.999 1.00 0.00 H +HETATM18179 O HOH B2373 4.320 -0.985 20.717 1.00 0.00 O +HETATM18180 O HOH B2373 36.750 45.868 -33.504 1.00 0.00 O +HETATM18181 H1 HOH B2373 5.188 -1.363 20.572 1.00 0.00 H +HETATM18182 H1 HOH B2373 36.277 46.135 -34.292 1.00 0.00 H +HETATM18183 H2 HOH B2373 3.790 -1.318 19.993 1.00 0.00 H +HETATM18184 H2 HOH B2373 37.549 46.395 -33.513 1.00 0.00 H +HETATM18185 O HOH B2374 2.948 -1.296 18.397 1.00 0.00 O +HETATM18186 O HOH B2374 49.595 55.346 -37.354 1.00 0.00 O +HETATM18187 H1 HOH B2374 3.441 -1.011 17.627 1.00 0.00 H +HETATM18188 H1 HOH B2374 49.746 54.408 -37.468 1.00 0.00 H +HETATM18189 H2 HOH B2374 2.975 -2.252 18.359 1.00 0.00 H +HETATM18190 H2 HOH B2374 49.011 55.584 -38.074 1.00 0.00 H +HETATM18191 O HOH B2375 -24.201 5.686 20.497 1.00 0.00 O +HETATM18192 O HOH B2375 37.796 44.491 -31.055 1.00 0.00 O +HETATM18193 H1 HOH B2375 -23.769 5.144 19.836 1.00 0.00 H +HETATM18194 H1 HOH B2375 37.320 44.832 -31.812 1.00 0.00 H +HETATM18195 H2 HOH B2375 -23.528 6.307 20.775 1.00 0.00 H +HETATM18196 H2 HOH B2375 37.472 45.005 -30.316 1.00 0.00 H +HETATM18197 O HOH B2376 -2.465 0.079 25.141 1.00 0.00 O +HETATM18198 O HOH B2376 49.488 46.553 -40.675 1.00 0.00 O +HETATM18199 H1 HOH B2376 -2.580 -0.865 25.244 1.00 0.00 H +HETATM18200 H1 HOH B2376 48.696 47.016 -40.951 1.00 0.00 H +HETATM18201 H2 HOH B2376 -1.960 0.173 24.334 1.00 0.00 H +HETATM18202 H2 HOH B2376 49.179 45.908 -40.039 1.00 0.00 H +HETATM18203 O HOH B2377 -3.551 5.596 28.401 1.00 0.00 O +HETATM18204 O HOH B2377 48.719 44.940 -38.481 1.00 0.00 O +HETATM18205 H1 HOH B2377 -3.768 5.759 27.483 1.00 0.00 H +HETATM18206 H1 HOH B2377 49.311 44.931 -37.729 1.00 0.00 H +HETATM18207 H2 HOH B2377 -3.576 6.460 28.811 1.00 0.00 H +HETATM18208 H2 HOH B2377 48.026 44.322 -38.248 1.00 0.00 H +HETATM18209 O HOH B2378 2.985 -19.006 23.122 1.00 0.00 O +HETATM18210 O HOH B2378 44.795 45.252 -37.397 1.00 0.00 O +HETATM18211 H1 HOH B2378 3.259 -18.523 22.342 1.00 0.00 H +HETATM18212 H1 HOH B2378 44.479 45.485 -38.270 1.00 0.00 H +HETATM18213 H2 HOH B2378 3.642 -19.695 23.221 1.00 0.00 H +HETATM18214 H2 HOH B2378 45.047 44.332 -37.470 1.00 0.00 H +HETATM18215 O HOH B2379 -5.879 0.707 28.195 1.00 0.00 O +HETATM18216 O HOH B2379 38.875 55.298 -39.935 1.00 0.00 O +HETATM18217 H1 HOH B2379 -6.082 0.077 27.504 1.00 0.00 H +HETATM18218 H1 HOH B2379 39.264 55.956 -40.511 1.00 0.00 H +HETATM18219 H2 HOH B2379 -6.501 1.421 28.060 1.00 0.00 H +HETATM18220 H2 HOH B2379 39.428 55.306 -39.154 1.00 0.00 H +HETATM18221 O HOH B2380 3.221 8.737 27.293 1.00 0.00 O +HETATM18222 O HOH B2380 45.792 54.150 -25.212 1.00 0.00 O +HETATM18223 H1 HOH B2380 3.080 9.185 28.127 1.00 0.00 H +HETATM18224 H1 HOH B2380 45.334 53.313 -25.292 1.00 0.00 H +HETATM18225 H2 HOH B2380 4.130 8.441 27.329 1.00 0.00 H +HETATM18226 H2 HOH B2380 46.565 54.055 -25.768 1.00 0.00 H +HETATM18227 O HOH B2381 5.133 -10.577 20.794 1.00 0.00 O +HETATM18228 O HOH B2381 48.484 41.866 -33.537 1.00 0.00 O +HETATM18229 H1 HOH B2381 4.865 -10.745 19.891 1.00 0.00 H +HETATM18230 H1 HOH B2381 49.262 41.370 -33.281 1.00 0.00 H +HETATM18231 H2 HOH B2381 5.967 -11.037 20.887 1.00 0.00 H +HETATM18232 H2 HOH B2381 48.267 42.388 -32.765 1.00 0.00 H +HETATM18233 O HOH B2382 0.568 8.366 29.749 1.00 0.00 O +HETATM18234 O HOH B2382 36.243 54.557 -40.712 1.00 0.00 O +HETATM18235 H1 HOH B2382 1.296 7.880 30.136 1.00 0.00 H +HETATM18236 H1 HOH B2382 35.614 55.268 -40.593 1.00 0.00 H +HETATM18237 H2 HOH B2382 0.978 9.126 29.337 1.00 0.00 H +HETATM18238 H2 HOH B2382 37.094 54.957 -40.535 1.00 0.00 H +HETATM18239 O HOH B2383 1.889 0.390 33.388 1.00 0.00 O +HETATM18240 O HOH B2383 43.306 55.451 -24.918 1.00 0.00 O +HETATM18241 H1 HOH B2383 1.588 -0.450 33.042 1.00 0.00 H +HETATM18242 H1 HOH B2383 43.009 55.420 -24.009 1.00 0.00 H +HETATM18243 H2 HOH B2383 2.780 0.218 33.693 1.00 0.00 H +HETATM18244 H2 HOH B2383 44.083 54.892 -24.937 1.00 0.00 H +HETATM18245 O HOH B2384 -23.451 9.773 26.803 1.00 0.00 O +HETATM18246 O HOH B2384 36.620 39.809 -17.408 1.00 0.00 O +HETATM18247 H1 HOH B2384 -22.953 9.212 26.207 1.00 0.00 H +HETATM18248 H1 HOH B2384 37.405 39.880 -17.951 1.00 0.00 H +HETATM18249 H2 HOH B2384 -24.294 9.897 26.367 1.00 0.00 H +HETATM18250 H2 HOH B2384 36.870 40.203 -16.572 1.00 0.00 H +HETATM18251 O HOH B2385 -24.243 -19.907 22.999 1.00 0.00 O +HETATM18252 O HOH B2385 36.410 56.501 -27.228 1.00 0.00 O +HETATM18253 H1 HOH B2385 -24.238 -19.979 22.044 1.00 0.00 H +HETATM18254 H1 HOH B2385 35.806 56.067 -26.625 1.00 0.00 H +HETATM18255 H2 HOH B2385 -23.698 -20.635 23.297 1.00 0.00 H +HETATM18256 H2 HOH B2385 35.935 57.276 -27.527 1.00 0.00 H +HETATM18257 O HOH B2386 -4.266 6.128 25.812 1.00 0.00 O +HETATM18258 O HOH B2386 46.061 41.258 -27.423 1.00 0.00 O +HETATM18259 H1 HOH B2386 -3.989 6.183 24.898 1.00 0.00 H +HETATM18260 H1 HOH B2386 46.227 41.286 -26.480 1.00 0.00 H +HETATM18261 H2 HOH B2386 -4.493 7.027 26.049 1.00 0.00 H +HETATM18262 H2 HOH B2386 46.336 42.118 -27.740 1.00 0.00 H +HETATM18263 O HOH B2387 -6.569 -18.688 18.870 1.00 0.00 O +HETATM18264 O HOH B2387 49.272 40.257 -41.298 1.00 0.00 O +HETATM18265 H1 HOH B2387 -6.554 -18.878 19.808 1.00 0.00 H +HETATM18266 H1 HOH B2387 48.491 40.034 -41.804 1.00 0.00 H +HETATM18267 H2 HOH B2387 -6.376 -19.528 18.452 1.00 0.00 H +HETATM18268 H2 HOH B2387 49.277 41.214 -41.272 1.00 0.00 H +HETATM18269 O HOH B2388 -3.087 1.255 20.058 1.00 0.00 O +HETATM18270 O HOH B2388 38.802 40.397 -38.571 1.00 0.00 O +HETATM18271 H1 HOH B2388 -2.181 1.416 20.321 1.00 0.00 H +HETATM18272 H1 HOH B2388 39.757 40.464 -38.577 1.00 0.00 H +HETATM18273 H2 HOH B2388 -3.443 2.125 19.881 1.00 0.00 H +HETATM18274 H2 HOH B2388 38.506 41.222 -38.187 1.00 0.00 H +HETATM18275 O HOH B2389 0.462 -2.051 32.385 1.00 0.00 O +HETATM18276 O HOH B2389 45.434 55.690 -21.351 1.00 0.00 O +HETATM18277 H1 HOH B2389 0.746 -2.911 32.693 1.00 0.00 H +HETATM18278 H1 HOH B2389 44.524 55.965 -21.243 1.00 0.00 H +HETATM18279 H2 HOH B2389 -0.109 -1.724 33.080 1.00 0.00 H +HETATM18280 H2 HOH B2389 45.377 54.781 -21.645 1.00 0.00 H +HETATM18281 O HOH B2390 1.568 2.891 27.029 1.00 0.00 O +HETATM18282 O HOH B2390 48.579 41.119 -30.610 1.00 0.00 O +HETATM18283 H1 HOH B2390 0.669 2.713 27.304 1.00 0.00 H +HETATM18284 H1 HOH B2390 49.202 40.419 -30.413 1.00 0.00 H +HETATM18285 H2 HOH B2390 1.506 3.693 26.510 1.00 0.00 H +HETATM18286 H2 HOH B2390 47.735 40.778 -30.315 1.00 0.00 H +HETATM18287 O HOH B2391 -23.821 2.847 25.241 1.00 0.00 O +HETATM18288 O HOH B2391 42.828 41.999 -23.348 1.00 0.00 O +HETATM18289 H1 HOH B2391 -24.186 3.252 24.455 1.00 0.00 H +HETATM18290 H1 HOH B2391 43.380 41.233 -23.505 1.00 0.00 H +HETATM18291 H2 HOH B2391 -24.515 2.925 25.896 1.00 0.00 H +HETATM18292 H2 HOH B2391 42.077 41.658 -22.861 1.00 0.00 H +HETATM18293 O HOH B2392 1.707 8.470 22.182 1.00 0.00 O +HETATM18294 O HOH B2392 52.294 52.097 -41.948 1.00 0.00 O +HETATM18295 H1 HOH B2392 2.146 8.760 22.982 1.00 0.00 H +HETATM18296 H1 HOH B2392 51.772 52.852 -42.221 1.00 0.00 H +HETATM18297 H2 HOH B2392 2.159 7.661 21.941 1.00 0.00 H +HETATM18298 H2 HOH B2392 51.860 51.779 -41.156 1.00 0.00 H +HETATM18299 O HOH B2393 -2.373 7.361 17.873 1.00 0.00 O +HETATM18300 O HOH B2393 47.072 55.678 -19.201 1.00 0.00 O +HETATM18301 H1 HOH B2393 -1.448 7.426 17.636 1.00 0.00 H +HETATM18302 H1 HOH B2393 47.716 56.203 -19.677 1.00 0.00 H +HETATM18303 H2 HOH B2393 -2.644 6.503 17.546 1.00 0.00 H +HETATM18304 H2 HOH B2393 46.414 55.452 -19.858 1.00 0.00 H +HETATM18305 O HOH B2394 -6.759 0.559 20.079 1.00 0.00 O +HETATM18306 O HOH B2394 50.129 52.666 -37.273 1.00 0.00 O +HETATM18307 H1 HOH B2394 -6.957 -0.292 19.687 1.00 0.00 H +HETATM18308 H1 HOH B2394 50.001 52.488 -36.341 1.00 0.00 H +HETATM18309 H2 HOH B2394 -6.599 1.135 19.332 1.00 0.00 H +HETATM18310 H2 HOH B2394 49.246 52.655 -37.643 1.00 0.00 H +HETATM18311 O HOH B2395 4.961 -0.079 26.466 1.00 0.00 O +HETATM18312 O HOH B2395 43.986 43.992 -41.285 1.00 0.00 O +HETATM18313 H1 HOH B2395 5.767 0.322 26.140 1.00 0.00 H +HETATM18314 H1 HOH B2395 44.077 44.635 -40.582 1.00 0.00 H +HETATM18315 H2 HOH B2395 4.341 0.009 25.742 1.00 0.00 H +HETATM18316 H2 HOH B2395 43.165 43.538 -41.091 1.00 0.00 H +HETATM18317 O HOH B2396 -20.576 -17.546 18.391 1.00 0.00 O +HETATM18318 O HOH B2396 39.069 45.995 -41.240 1.00 0.00 O +HETATM18319 H1 HOH B2396 -21.213 -17.088 17.842 1.00 0.00 H +HETATM18320 H1 HOH B2396 39.631 46.662 -41.635 1.00 0.00 H +HETATM18321 H2 HOH B2396 -21.103 -18.132 18.933 1.00 0.00 H +HETATM18322 H2 HOH B2396 39.604 45.613 -40.544 1.00 0.00 H +HETATM18323 O HOH B2397 1.786 6.218 20.764 1.00 0.00 O +HETATM18324 O HOH B2397 35.765 43.373 -37.308 1.00 0.00 O +HETATM18325 H1 HOH B2397 1.295 7.027 20.907 1.00 0.00 H +HETATM18326 H1 HOH B2397 35.620 42.459 -37.550 1.00 0.00 H +HETATM18327 H2 HOH B2397 1.438 5.869 19.944 1.00 0.00 H +HETATM18328 H2 HOH B2397 35.701 43.381 -36.353 1.00 0.00 H +HETATM18329 O HOH B2398 -21.668 0.975 17.390 1.00 0.00 O +HETATM18330 O HOH B2398 44.324 44.750 -16.926 1.00 0.00 O +HETATM18331 H1 HOH B2398 -22.509 1.433 17.399 1.00 0.00 H +HETATM18332 H1 HOH B2398 44.194 44.649 -15.983 1.00 0.00 H +HETATM18333 H2 HOH B2398 -21.482 0.835 16.461 1.00 0.00 H +HETATM18334 H2 HOH B2398 43.595 45.301 -17.212 1.00 0.00 H +HETATM18335 O HOH B2399 -0.779 0.260 22.958 1.00 0.00 O +HETATM18336 O HOH B2399 40.683 40.814 -15.528 1.00 0.00 O +HETATM18337 H1 HOH B2399 0.083 -0.139 23.077 1.00 0.00 H +HETATM18338 H1 HOH B2399 40.865 41.623 -16.005 1.00 0.00 H +HETATM18339 H2 HOH B2399 -0.748 0.644 22.082 1.00 0.00 H +HETATM18340 H2 HOH B2399 40.552 40.157 -16.212 1.00 0.00 H +HETATM18341 O HOH B2400 -3.353 1.770 34.201 1.00 0.00 O +HETATM18342 O HOH B2400 42.623 55.809 -22.411 1.00 0.00 O +HETATM18343 H1 HOH B2400 -3.731 1.875 35.075 1.00 0.00 H +HETATM18344 H1 HOH B2400 42.049 55.551 -21.689 1.00 0.00 H +HETATM18345 H2 HOH B2400 -2.915 2.603 34.027 1.00 0.00 H +HETATM18346 H2 HOH B2400 42.622 56.766 -22.387 1.00 0.00 H +HETATM18347 O HOH B2401 -2.056 -19.583 16.875 1.00 0.00 O +HETATM18348 O HOH B2401 49.166 56.811 -20.799 1.00 0.00 O +HETATM18349 H1 HOH B2401 -1.523 -19.860 17.620 1.00 0.00 H +HETATM18350 H1 HOH B2401 49.729 56.201 -20.322 1.00 0.00 H +HETATM18351 H2 HOH B2401 -1.420 -19.369 16.192 1.00 0.00 H +HETATM18352 H2 HOH B2401 49.057 56.412 -21.662 1.00 0.00 H +HETATM18353 O HOH B2402 -23.503 -13.969 17.760 1.00 0.00 O +HETATM18354 O HOH B2402 44.088 42.368 -18.216 1.00 0.00 O +HETATM18355 H1 HOH B2402 -23.174 -13.515 16.984 1.00 0.00 H +HETATM18356 H1 HOH B2402 43.720 41.626 -17.737 1.00 0.00 H +HETATM18357 H2 HOH B2402 -22.759 -13.988 18.361 1.00 0.00 H +HETATM18358 H2 HOH B2402 44.097 43.083 -17.580 1.00 0.00 H +HETATM18359 O HOH B2403 -20.251 23.489 -29.384 1.00 0.00 O +HETATM18360 O HOH B2403 41.114 56.842 -17.686 1.00 0.00 O +HETATM18361 H1 HOH B2403 -20.351 24.238 -28.797 1.00 0.00 H +HETATM18362 H1 HOH B2403 41.005 55.935 -17.398 1.00 0.00 H +HETATM18363 H2 HOH B2403 -19.706 22.872 -28.896 1.00 0.00 H +HETATM18364 H2 HOH B2403 41.972 57.099 -17.348 1.00 0.00 H +HETATM18365 O HOH B2404 -4.970 26.818 -39.683 1.00 0.00 O +HETATM18366 O HOH B2404 45.547 43.368 -21.321 1.00 0.00 O +HETATM18367 H1 HOH B2404 -5.065 25.940 -39.313 1.00 0.00 H +HETATM18368 H1 HOH B2404 44.743 43.275 -20.810 1.00 0.00 H +HETATM18369 H2 HOH B2404 -5.735 26.923 -40.248 1.00 0.00 H +HETATM18370 H2 HOH B2404 46.137 42.704 -20.965 1.00 0.00 H +HETATM18371 O HOH B2405 -3.084 15.077 -13.214 1.00 0.00 O +HETATM18372 O HOH B2405 44.112 52.471 -30.370 1.00 0.00 O +HETATM18373 H1 HOH B2405 -3.831 14.768 -12.701 1.00 0.00 H +HETATM18374 H1 HOH B2405 44.386 53.025 -31.100 1.00 0.00 H +HETATM18375 H2 HOH B2405 -3.452 15.740 -13.798 1.00 0.00 H +HETATM18376 H2 HOH B2405 44.877 51.927 -30.181 1.00 0.00 H +HETATM18377 O HOH B2406 -17.408 37.088 -39.012 1.00 0.00 O +HETATM18378 O HOH B2406 46.473 42.005 -15.016 1.00 0.00 O +HETATM18379 H1 HOH B2406 -18.113 36.531 -38.682 1.00 0.00 H +HETATM18380 H1 HOH B2406 45.593 41.806 -15.336 1.00 0.00 H +HETATM18381 H2 HOH B2406 -17.383 37.827 -38.404 1.00 0.00 H +HETATM18382 H2 HOH B2406 46.349 42.224 -14.093 1.00 0.00 H +HETATM18383 O HOH B2407 -3.247 10.963 -21.410 1.00 0.00 O +HETATM18384 O HOH B2407 51.507 41.918 -21.446 1.00 0.00 O +HETATM18385 H1 HOH B2407 -3.407 10.114 -21.822 1.00 0.00 H +HETATM18386 H1 HOH B2407 51.143 41.770 -20.573 1.00 0.00 H +HETATM18387 H2 HOH B2407 -2.737 11.452 -22.056 1.00 0.00 H +HETATM18388 H2 HOH B2407 52.411 41.610 -21.384 1.00 0.00 H +HETATM18389 O HOH B2408 -17.661 28.524 -21.675 1.00 0.00 O +HETATM18390 O HOH B2408 50.163 43.171 -14.408 1.00 0.00 O +HETATM18391 H1 HOH B2408 -17.988 29.179 -21.057 1.00 0.00 H +HETATM18392 H1 HOH B2408 49.800 42.302 -14.584 1.00 0.00 H +HETATM18393 H2 HOH B2408 -16.719 28.687 -21.720 1.00 0.00 H +HETATM18394 H2 HOH B2408 50.682 43.375 -15.186 1.00 0.00 H +HETATM18395 O HOH B2409 -12.487 21.782 -31.064 1.00 0.00 O +HETATM18396 O HOH B2409 52.730 55.539 -17.238 1.00 0.00 O +HETATM18397 H1 HOH B2409 -13.082 21.059 -30.865 1.00 0.00 H +HETATM18398 H1 HOH B2409 53.403 56.219 -17.280 1.00 0.00 H +HETATM18399 H2 HOH B2409 -11.615 21.390 -31.036 1.00 0.00 H +HETATM18400 H2 HOH B2409 51.922 56.013 -17.043 1.00 0.00 H +HETATM18401 O HOH B2410 -18.493 16.783 -34.444 1.00 0.00 O +HETATM18402 O HOH B2410 48.693 41.368 -23.145 1.00 0.00 O +HETATM18403 H1 HOH B2410 -18.958 15.986 -34.697 1.00 0.00 H +HETATM18404 H1 HOH B2410 49.593 41.418 -22.822 1.00 0.00 H +HETATM18405 H2 HOH B2410 -18.469 17.310 -35.243 1.00 0.00 H +HETATM18406 H2 HOH B2410 48.568 40.445 -23.365 1.00 0.00 H +HETATM18407 O HOH B2411 -9.267 27.642 -27.540 1.00 0.00 O +HETATM18408 O HOH B2411 43.881 41.081 -15.002 1.00 0.00 O +HETATM18409 H1 HOH B2411 -10.078 27.460 -28.015 1.00 0.00 H +HETATM18410 H1 HOH B2411 43.224 41.222 -14.320 1.00 0.00 H +HETATM18411 H2 HOH B2411 -8.582 27.586 -28.207 1.00 0.00 H +HETATM18412 H2 HOH B2411 43.817 40.147 -15.206 1.00 0.00 H +HETATM18413 O HOH B2412 -23.736 23.887 -34.609 1.00 0.00 O +HETATM18414 O HOH B2412 50.760 57.075 -16.749 1.00 0.00 O +HETATM18415 H1 HOH B2412 -24.559 24.207 -34.981 1.00 0.00 H +HETATM18416 H1 HOH B2412 50.869 57.506 -15.901 1.00 0.00 H +HETATM18417 H2 HOH B2412 -23.463 23.186 -35.200 1.00 0.00 H +HETATM18418 H2 HOH B2412 50.173 56.341 -16.571 1.00 0.00 H +HETATM18419 O HOH B2413 -5.516 28.427 -33.861 1.00 0.00 O +HETATM18420 O HOH B2413 44.714 40.990 -41.970 1.00 0.00 O +HETATM18421 H1 HOH B2413 -5.903 27.986 -33.104 1.00 0.00 H +HETATM18422 H1 HOH B2413 44.030 40.320 -41.994 1.00 0.00 H +HETATM18423 H2 HOH B2413 -6.223 28.970 -34.209 1.00 0.00 H +HETATM18424 H2 HOH B2413 44.301 41.768 -42.343 1.00 0.00 H +HETATM18425 O HOH B2414 -15.308 18.496 -25.319 1.00 0.00 O +HETATM18426 O HOH B2414 48.461 56.675 -29.280 1.00 0.00 O +HETATM18427 H1 HOH B2414 -15.914 18.063 -24.717 1.00 0.00 H +HETATM18428 H1 HOH B2414 48.093 55.795 -29.208 1.00 0.00 H +HETATM18429 H2 HOH B2414 -14.978 17.790 -25.875 1.00 0.00 H +HETATM18430 H2 HOH B2414 47.822 57.160 -29.803 1.00 0.00 H +HETATM18431 O HOH B2415 -13.146 21.162 -37.441 1.00 0.00 O +HETATM18432 O HOH B2415 48.750 55.049 -16.786 1.00 0.00 O +HETATM18433 H1 HOH B2415 -13.730 21.612 -36.831 1.00 0.00 H +HETATM18434 H1 HOH B2415 48.628 54.100 -16.809 1.00 0.00 H +HETATM18435 H2 HOH B2415 -12.693 20.511 -36.905 1.00 0.00 H +HETATM18436 H2 HOH B2415 48.831 55.302 -17.706 1.00 0.00 H +HETATM18437 O HOH B2416 -6.905 25.041 -25.237 1.00 0.00 O +HETATM18438 O HOH B2416 41.130 39.990 -22.248 1.00 0.00 O +HETATM18439 H1 HOH B2416 -6.424 24.958 -24.413 1.00 0.00 H +HETATM18440 H1 HOH B2416 40.780 40.617 -21.615 1.00 0.00 H +HETATM18441 H2 HOH B2416 -6.240 24.922 -25.915 1.00 0.00 H +HETATM18442 H2 HOH B2416 40.992 39.135 -21.839 1.00 0.00 H +HETATM18443 O HOH B2417 -2.292 19.318 -36.809 1.00 0.00 O +HETATM18444 O HOH B2417 50.299 47.610 -37.790 1.00 0.00 O +HETATM18445 H1 HOH B2417 -2.381 19.552 -37.733 1.00 0.00 H +HETATM18446 H1 HOH B2417 50.991 47.489 -38.440 1.00 0.00 H +HETATM18447 H2 HOH B2417 -1.633 19.925 -36.471 1.00 0.00 H +HETATM18448 H2 HOH B2417 50.028 46.721 -37.561 1.00 0.00 H +HETATM18449 O HOH B2418 -18.757 23.500 -34.195 1.00 0.00 O +HETATM18450 O HOH B2418 47.871 46.160 -35.268 1.00 0.00 O +HETATM18451 H1 HOH B2418 -18.607 23.531 -33.250 1.00 0.00 H +HETATM18452 H1 HOH B2418 48.692 45.733 -35.511 1.00 0.00 H +HETATM18453 H2 HOH B2418 -19.618 23.900 -34.315 1.00 0.00 H +HETATM18454 H2 HOH B2418 47.205 45.716 -35.793 1.00 0.00 H +HETATM18455 O HOH B2419 4.936 28.774 -27.943 1.00 0.00 O +HETATM18456 O HOH B2419 46.402 46.025 -13.179 1.00 0.00 O +HETATM18457 H1 HOH B2419 5.276 29.347 -27.255 1.00 0.00 H +HETATM18458 H1 HOH B2419 46.749 46.703 -12.600 1.00 0.00 H +HETATM18459 H2 HOH B2419 5.526 28.912 -28.684 1.00 0.00 H +HETATM18460 H2 HOH B2419 45.782 46.486 -13.745 1.00 0.00 H +HETATM18461 O HOH B2420 -21.839 16.977 -14.298 1.00 0.00 O +HETATM18462 O HOH B2420 35.689 46.542 -25.562 1.00 0.00 O +HETATM18463 H1 HOH B2420 -21.098 17.389 -13.852 1.00 0.00 H +HETATM18464 H1 HOH B2420 36.407 47.146 -25.373 1.00 0.00 H +HETATM18465 H2 HOH B2420 -21.509 16.774 -15.173 1.00 0.00 H +HETATM18466 H2 HOH B2420 35.346 46.835 -26.406 1.00 0.00 H +HETATM18467 O HOH B2421 -11.441 35.366 -28.947 1.00 0.00 O +HETATM18468 O HOH B2421 51.498 46.831 -42.485 1.00 0.00 O +HETATM18469 H1 HOH B2421 -10.508 35.174 -29.036 1.00 0.00 H +HETATM18470 H1 HOH B2421 50.831 46.666 -41.818 1.00 0.00 H +HETATM18471 H2 HOH B2421 -11.848 34.935 -29.698 1.00 0.00 H +HETATM18472 H2 HOH B2421 52.085 47.471 -42.084 1.00 0.00 H +HETATM18473 O HOH B2422 3.665 15.377 -37.596 1.00 0.00 O +HETATM18474 O HOH B2422 50.426 51.073 -22.650 1.00 0.00 O +HETATM18475 H1 HOH B2422 2.725 15.497 -37.732 1.00 0.00 H +HETATM18476 H1 HOH B2422 49.749 51.546 -23.134 1.00 0.00 H +HETATM18477 H2 HOH B2422 3.844 14.493 -37.915 1.00 0.00 H +HETATM18478 H2 HOH B2422 51.006 51.759 -22.317 1.00 0.00 H +HETATM18479 O HOH B2423 -6.009 31.173 -42.464 1.00 0.00 O +HETATM18480 O HOH B2423 52.336 46.820 -39.259 1.00 0.00 O +HETATM18481 H1 HOH B2423 -6.663 31.863 -42.578 1.00 0.00 H +HETATM18482 H1 HOH B2423 52.825 47.329 -39.906 1.00 0.00 H +HETATM18483 H2 HOH B2423 -6.093 30.631 -43.248 1.00 0.00 H +HETATM18484 H2 HOH B2423 52.413 45.914 -39.559 1.00 0.00 H +HETATM18485 O HOH B2424 -13.687 25.798 -36.480 1.00 0.00 O +HETATM18486 O HOH B2424 41.244 43.730 -25.183 1.00 0.00 O +HETATM18487 H1 HOH B2424 -13.238 26.639 -36.396 1.00 0.00 H +HETATM18488 H1 HOH B2424 41.758 43.229 -24.551 1.00 0.00 H +HETATM18489 H2 HOH B2424 -14.495 25.907 -35.978 1.00 0.00 H +HETATM18490 H2 HOH B2424 40.738 43.070 -25.658 1.00 0.00 H +HETATM18491 O HOH B2425 -5.940 14.671 -18.099 1.00 0.00 O +HETATM18492 O HOH B2425 46.136 46.949 -22.231 1.00 0.00 O +HETATM18493 H1 HOH B2425 -6.257 14.328 -17.264 1.00 0.00 H +HETATM18494 H1 HOH B2425 46.976 46.607 -22.539 1.00 0.00 H +HETATM18495 H2 HOH B2425 -6.000 13.930 -18.702 1.00 0.00 H +HETATM18496 H2 HOH B2425 46.257 47.069 -21.289 1.00 0.00 H +HETATM18497 O HOH B2426 4.428 19.753 -27.372 1.00 0.00 O +HETATM18498 O HOH B2426 41.059 48.739 -29.799 1.00 0.00 O +HETATM18499 H1 HOH B2426 3.489 19.814 -27.546 1.00 0.00 H +HETATM18500 H1 HOH B2426 40.173 48.658 -29.447 1.00 0.00 H +HETATM18501 H2 HOH B2426 4.485 19.410 -26.480 1.00 0.00 H +HETATM18502 H2 HOH B2426 41.035 49.537 -30.328 1.00 0.00 H +HETATM18503 O HOH B2427 -21.983 30.584 -39.299 1.00 0.00 O +HETATM18504 O HOH B2427 36.187 43.251 -41.039 1.00 0.00 O +HETATM18505 H1 HOH B2427 -21.190 31.120 -39.298 1.00 0.00 H +HETATM18506 H1 HOH B2427 36.532 43.756 -41.775 1.00 0.00 H +HETATM18507 H2 HOH B2427 -21.699 29.734 -38.963 1.00 0.00 H +HETATM18508 H2 HOH B2427 35.248 43.184 -41.213 1.00 0.00 H +HETATM18509 O HOH B2428 -6.394 24.270 -32.480 1.00 0.00 O +HETATM18510 O HOH B2428 37.324 54.377 -37.491 1.00 0.00 O +HETATM18511 H1 HOH B2428 -7.120 24.178 -33.097 1.00 0.00 H +HETATM18512 H1 HOH B2428 36.702 54.327 -38.218 1.00 0.00 H +HETATM18513 H2 HOH B2428 -6.668 23.770 -31.711 1.00 0.00 H +HETATM18514 H2 HOH B2428 37.390 53.478 -37.170 1.00 0.00 H +HETATM18515 O HOH B2429 -14.717 33.817 -12.959 1.00 0.00 O +HETATM18516 O HOH B2429 35.802 51.647 -31.539 1.00 0.00 O +HETATM18517 H1 HOH B2429 -15.324 34.408 -13.404 1.00 0.00 H +HETATM18518 H1 HOH B2429 36.069 51.419 -30.649 1.00 0.00 H +HETATM18519 H2 HOH B2429 -13.849 34.161 -13.170 1.00 0.00 H +HETATM18520 H2 HOH B2429 36.528 52.167 -31.882 1.00 0.00 H +HETATM18521 O HOH B2430 -10.842 24.492 -42.610 1.00 0.00 O +HETATM18522 O HOH B2430 52.282 49.383 -36.045 1.00 0.00 O +HETATM18523 H1 HOH B2430 -11.471 23.791 -42.439 1.00 0.00 H +HETATM18524 H1 HOH B2430 51.914 48.916 -36.796 1.00 0.00 H +HETATM18525 H2 HOH B2430 -11.294 25.077 -43.218 1.00 0.00 H +HETATM18526 H2 HOH B2430 53.186 49.075 -35.990 1.00 0.00 H +HETATM18527 O HOH B2431 -7.439 31.842 -29.778 1.00 0.00 O +HETATM18528 O HOH B2431 35.659 46.149 -35.856 1.00 0.00 O +HETATM18529 H1 HOH B2431 -7.094 32.718 -29.947 1.00 0.00 H +HETATM18530 H1 HOH B2431 35.081 45.708 -36.480 1.00 0.00 H +HETATM18531 H2 HOH B2431 -6.709 31.254 -29.972 1.00 0.00 H +HETATM18532 H2 HOH B2431 36.337 46.551 -36.400 1.00 0.00 H +HETATM18533 O HOH B2432 -19.940 38.600 -16.911 1.00 0.00 O +HETATM18534 O HOH B2432 41.039 41.453 -29.044 1.00 0.00 O +HETATM18535 H1 HOH B2432 -19.474 37.923 -17.402 1.00 0.00 H +HETATM18536 H1 HOH B2432 41.981 41.360 -29.191 1.00 0.00 H +HETATM18537 H2 HOH B2432 -20.588 38.941 -17.528 1.00 0.00 H +HETATM18538 H2 HOH B2432 40.748 42.059 -29.725 1.00 0.00 H +HETATM18539 O HOH B2433 -12.612 32.932 -34.602 1.00 0.00 O +HETATM18540 O HOH B2433 47.669 43.603 -42.836 1.00 0.00 O +HETATM18541 H1 HOH B2433 -12.682 33.696 -35.173 1.00 0.00 H +HETATM18542 H1 HOH B2433 47.077 44.326 -43.043 1.00 0.00 H +HETATM18543 H2 HOH B2433 -12.296 32.232 -35.174 1.00 0.00 H +HETATM18544 H2 HOH B2433 48.344 43.644 -43.514 1.00 0.00 H +HETATM18545 O HOH B2434 -9.841 35.863 -41.254 1.00 0.00 O +HETATM18546 O HOH B2434 44.178 44.213 -23.717 1.00 0.00 O +HETATM18547 H1 HOH B2434 -9.217 35.857 -41.980 1.00 0.00 H +HETATM18548 H1 HOH B2434 44.785 43.910 -23.041 1.00 0.00 H +HETATM18549 H2 HOH B2434 -9.400 35.378 -40.556 1.00 0.00 H +HETATM18550 H2 HOH B2434 43.443 43.601 -23.670 1.00 0.00 H +HETATM18551 O HOH B2435 -22.783 17.682 -38.007 1.00 0.00 O +HETATM18552 O HOH B2435 52.674 49.591 -13.050 1.00 0.00 O +HETATM18553 H1 HOH B2435 -22.459 16.894 -38.442 1.00 0.00 H +HETATM18554 H1 HOH B2435 52.561 50.528 -12.895 1.00 0.00 H +HETATM18555 H2 HOH B2435 -21.997 18.108 -37.664 1.00 0.00 H +HETATM18556 H2 HOH B2435 52.988 49.533 -13.953 1.00 0.00 H +HETATM18557 O HOH B2436 -19.994 11.509 -26.507 1.00 0.00 O +HETATM18558 O HOH B2436 38.324 43.904 -21.274 1.00 0.00 O +HETATM18559 H1 HOH B2436 -20.925 11.646 -26.681 1.00 0.00 H +HETATM18560 H1 HOH B2436 37.934 43.401 -21.989 1.00 0.00 H +HETATM18561 H2 HOH B2436 -19.604 11.385 -27.372 1.00 0.00 H +HETATM18562 H2 HOH B2436 38.628 44.712 -21.689 1.00 0.00 H +HETATM18563 O HOH B2437 -7.394 24.195 -14.760 1.00 0.00 O +HETATM18564 O HOH B2437 47.768 47.270 -30.923 1.00 0.00 O +HETATM18565 H1 HOH B2437 -6.552 23.797 -14.539 1.00 0.00 H +HETATM18566 H1 HOH B2437 48.708 47.245 -31.102 1.00 0.00 H +HETATM18567 H2 HOH B2437 -7.231 24.660 -15.581 1.00 0.00 H +HETATM18568 H2 HOH B2437 47.595 46.464 -30.437 1.00 0.00 H +HETATM18569 O HOH B2438 -13.353 11.995 -24.999 1.00 0.00 O +HETATM18570 O HOH B2438 38.265 48.741 -34.511 1.00 0.00 O +HETATM18571 H1 HOH B2438 -13.615 12.916 -25.006 1.00 0.00 H +HETATM18572 H1 HOH B2438 38.688 48.943 -33.676 1.00 0.00 H +HETATM18573 H2 HOH B2438 -12.680 11.942 -24.321 1.00 0.00 H +HETATM18574 H2 HOH B2438 37.399 49.142 -34.444 1.00 0.00 H +HETATM18575 O HOH B2439 -9.217 10.494 -34.273 1.00 0.00 O +HETATM18576 O HOH B2439 37.595 48.066 -24.718 1.00 0.00 O +HETATM18577 H1 HOH B2439 -9.607 11.242 -34.725 1.00 0.00 H +HETATM18578 H1 HOH B2439 38.446 48.470 -24.550 1.00 0.00 H +HETATM18579 H2 HOH B2439 -9.282 9.774 -34.900 1.00 0.00 H +HETATM18580 H2 HOH B2439 37.037 48.376 -24.005 1.00 0.00 H +HETATM18581 O HOH B2440 -8.953 23.849 -30.050 1.00 0.00 O +HETATM18582 O HOH B2440 41.694 43.319 -39.810 1.00 0.00 O +HETATM18583 H1 HOH B2440 -9.562 23.795 -29.313 1.00 0.00 H +HETATM18584 H1 HOH B2440 41.341 44.183 -39.596 1.00 0.00 H +HETATM18585 H2 HOH B2440 -9.504 24.070 -30.801 1.00 0.00 H +HETATM18586 H2 HOH B2440 41.004 42.900 -40.325 1.00 0.00 H +HETATM18587 O HOH B2441 -17.497 36.740 -33.387 1.00 0.00 O +HETATM18588 O HOH B2441 41.515 50.095 -37.781 1.00 0.00 O +HETATM18589 H1 HOH B2441 -17.280 37.623 -33.089 1.00 0.00 H +HETATM18590 H1 HOH B2441 41.264 50.651 -37.043 1.00 0.00 H +HETATM18591 H2 HOH B2441 -17.355 36.764 -34.333 1.00 0.00 H +HETATM18592 H2 HOH B2441 41.501 50.680 -38.538 1.00 0.00 H +HETATM18593 O HOH B2442 -12.095 18.890 -16.185 1.00 0.00 O +HETATM18594 O HOH B2442 51.580 55.759 -42.470 1.00 0.00 O +HETATM18595 H1 HOH B2442 -12.496 19.641 -16.621 1.00 0.00 H +HETATM18596 H1 HOH B2442 50.698 55.421 -42.317 1.00 0.00 H +HETATM18597 H2 HOH B2442 -11.386 19.266 -15.663 1.00 0.00 H +HETATM18598 H2 HOH B2442 52.019 55.067 -42.965 1.00 0.00 H +HETATM18599 O HOH B2443 4.163 25.385 -35.502 1.00 0.00 O +HETATM18600 O HOH B2443 50.699 42.924 -31.172 1.00 0.00 O +HETATM18601 H1 HOH B2443 4.077 25.963 -36.260 1.00 0.00 H +HETATM18602 H1 HOH B2443 51.559 42.516 -31.275 1.00 0.00 H +HETATM18603 H2 HOH B2443 3.816 25.895 -34.770 1.00 0.00 H +HETATM18604 H2 HOH B2443 50.205 42.310 -30.628 1.00 0.00 H +HETATM18605 O HOH B2444 -16.018 16.198 -39.643 1.00 0.00 O +HETATM18606 O HOH B2444 36.883 46.625 -28.982 1.00 0.00 O +HETATM18607 H1 HOH B2444 -15.354 16.720 -40.093 1.00 0.00 H +HETATM18608 H1 HOH B2444 35.995 46.552 -28.635 1.00 0.00 H +HETATM18609 H2 HOH B2444 -16.384 16.791 -38.986 1.00 0.00 H +HETATM18610 H2 HOH B2444 37.176 47.495 -28.712 1.00 0.00 H +HETATM18611 O HOH B2445 0.013 19.225 -25.780 1.00 0.00 O +HETATM18612 O HOH B2445 40.797 54.333 -26.767 1.00 0.00 O +HETATM18613 H1 HOH B2445 0.349 18.332 -25.850 1.00 0.00 H +HETATM18614 H1 HOH B2445 41.469 54.251 -26.091 1.00 0.00 H +HETATM18615 H2 HOH B2445 -0.081 19.373 -24.839 1.00 0.00 H +HETATM18616 H2 HOH B2445 40.048 54.722 -26.316 1.00 0.00 H +HETATM18617 O HOH B2446 -16.578 23.584 -36.053 1.00 0.00 O +HETATM18618 O HOH B2446 40.034 50.684 -42.097 1.00 0.00 O +HETATM18619 H1 HOH B2446 -17.213 23.323 -35.386 1.00 0.00 H +HETATM18620 H1 HOH B2446 39.328 51.257 -41.798 1.00 0.00 H +HETATM18621 H2 HOH B2446 -16.007 22.822 -36.152 1.00 0.00 H +HETATM18622 H2 HOH B2446 40.752 50.848 -41.485 1.00 0.00 H +HETATM18623 O HOH B2447 -15.286 12.621 -30.844 1.00 0.00 O +HETATM18624 O HOH B2447 36.543 52.012 -39.632 1.00 0.00 O +HETATM18625 H1 HOH B2447 -15.106 13.077 -31.666 1.00 0.00 H +HETATM18626 H1 HOH B2447 36.395 52.674 -40.307 1.00 0.00 H +HETATM18627 H2 HOH B2447 -14.599 12.920 -30.247 1.00 0.00 H +HETATM18628 H2 HOH B2447 35.873 51.348 -39.796 1.00 0.00 H +HETATM18629 O HOH B2448 -8.521 23.807 -34.134 1.00 0.00 O +HETATM18630 O HOH B2448 51.890 45.477 -31.340 1.00 0.00 O +HETATM18631 H1 HOH B2448 -9.207 24.380 -34.476 1.00 0.00 H +HETATM18632 H1 HOH B2448 52.784 45.167 -31.200 1.00 0.00 H +HETATM18633 H2 HOH B2448 -8.970 22.985 -33.937 1.00 0.00 H +HETATM18634 H2 HOH B2448 51.355 44.684 -31.319 1.00 0.00 H +HETATM18635 O HOH B2449 -16.723 27.115 -30.643 1.00 0.00 O +HETATM18636 O HOH B2449 36.607 51.598 -36.679 1.00 0.00 O +HETATM18637 H1 HOH B2449 -17.239 27.708 -30.096 1.00 0.00 H +HETATM18638 H1 HOH B2449 36.434 51.383 -37.596 1.00 0.00 H +HETATM18639 H2 HOH B2449 -16.758 26.275 -30.185 1.00 0.00 H +HETATM18640 H2 HOH B2449 36.466 50.776 -36.209 1.00 0.00 H +HETATM18641 O HOH B2450 -1.917 13.419 -40.481 1.00 0.00 O +HETATM18642 O HOH B2450 43.551 40.743 -36.084 1.00 0.00 O +HETATM18643 H1 HOH B2450 -2.690 13.389 -41.045 1.00 0.00 H +HETATM18644 H1 HOH B2450 44.014 41.218 -35.394 1.00 0.00 H +HETATM18645 H2 HOH B2450 -1.574 14.306 -40.592 1.00 0.00 H +HETATM18646 H2 HOH B2450 43.240 41.426 -36.678 1.00 0.00 H +HETATM18647 O HOH B2451 -3.143 30.315 -28.198 1.00 0.00 O +HETATM18648 O HOH B2451 49.334 40.622 -14.351 1.00 0.00 O +HETATM18649 H1 HOH B2451 -3.496 30.852 -27.488 1.00 0.00 H +HETATM18650 H1 HOH B2451 48.437 40.489 -14.046 1.00 0.00 H +HETATM18651 H2 HOH B2451 -2.424 30.835 -28.558 1.00 0.00 H +HETATM18652 H2 HOH B2451 49.873 40.506 -13.568 1.00 0.00 H +HETATM18653 O HOH B2452 -17.164 18.017 -13.293 1.00 0.00 O +HETATM18654 O HOH B2452 38.231 56.199 -15.540 1.00 0.00 O +HETATM18655 H1 HOH B2452 -17.012 18.556 -12.517 1.00 0.00 H +HETATM18656 H1 HOH B2452 37.997 55.856 -16.402 1.00 0.00 H +HETATM18657 H2 HOH B2452 -16.307 17.955 -13.714 1.00 0.00 H +HETATM18658 H2 HOH B2452 39.163 55.999 -15.447 1.00 0.00 H +HETATM18659 O HOH B2453 -13.962 35.698 -16.350 1.00 0.00 O +HETATM18660 O HOH B2453 36.604 53.737 -16.349 1.00 0.00 O +HETATM18661 H1 HOH B2453 -13.970 36.097 -17.220 1.00 0.00 H +HETATM18662 H1 HOH B2453 36.906 53.824 -15.445 1.00 0.00 H +HETATM18663 H2 HOH B2453 -14.756 36.027 -15.928 1.00 0.00 H +HETATM18664 H2 HOH B2453 37.372 53.429 -16.830 1.00 0.00 H +HETATM18665 O HOH B2454 -13.180 36.111 -41.587 1.00 0.00 O +HETATM18666 O HOH B2454 36.311 44.295 -16.565 1.00 0.00 O +HETATM18667 H1 HOH B2454 -13.121 37.061 -41.485 1.00 0.00 H +HETATM18668 H1 HOH B2454 36.450 44.149 -17.500 1.00 0.00 H +HETATM18669 H2 HOH B2454 -12.733 35.759 -40.818 1.00 0.00 H +HETATM18670 H2 HOH B2454 36.505 45.223 -16.435 1.00 0.00 H +HETATM18671 O HOH B2455 -19.685 13.425 -30.798 1.00 0.00 O +HETATM18672 O HOH B2455 38.545 50.070 -20.225 1.00 0.00 O +HETATM18673 H1 HOH B2455 -20.538 13.764 -31.072 1.00 0.00 H +HETATM18674 H1 HOH B2455 37.954 50.638 -20.720 1.00 0.00 H +HETATM18675 H2 HOH B2455 -19.141 14.205 -30.691 1.00 0.00 H +HETATM18676 H2 HOH B2455 39.128 50.674 -19.765 1.00 0.00 H +HETATM18677 O HOH B2456 -11.225 22.133 -16.087 1.00 0.00 O +HETATM18678 O HOH B2456 38.277 46.886 -19.815 1.00 0.00 O +HETATM18679 H1 HOH B2456 -10.798 21.861 -16.900 1.00 0.00 H +HETATM18680 H1 HOH B2456 38.544 47.698 -20.247 1.00 0.00 H +HETATM18681 H2 HOH B2456 -10.510 22.218 -15.457 1.00 0.00 H +HETATM18682 H2 HOH B2456 37.732 46.438 -20.463 1.00 0.00 H +HETATM18683 O HOH B2457 -13.006 30.631 -30.165 1.00 0.00 O +HETATM18684 O HOH B2457 40.811 55.059 -14.414 1.00 0.00 O +HETATM18685 H1 HOH B2457 -13.027 31.400 -30.736 1.00 0.00 H +HETATM18686 H1 HOH B2457 40.878 54.460 -15.157 1.00 0.00 H +HETATM18687 H2 HOH B2457 -12.085 30.372 -30.146 1.00 0.00 H +HETATM18688 H2 HOH B2457 41.719 55.231 -14.163 1.00 0.00 H +HETATM18689 O HOH B2458 -8.801 14.316 -19.937 1.00 0.00 O +HETATM18690 O HOH B2458 37.342 44.562 -38.918 1.00 0.00 O +HETATM18691 H1 HOH B2458 -8.249 14.957 -20.385 1.00 0.00 H +HETATM18692 H1 HOH B2458 37.021 44.145 -39.718 1.00 0.00 H +HETATM18693 H2 HOH B2458 -9.105 13.733 -20.632 1.00 0.00 H +HETATM18694 H2 HOH B2458 36.714 44.303 -38.244 1.00 0.00 H +HETATM18695 O HOH B2459 -9.839 29.340 -35.338 1.00 0.00 O +HETATM18696 O HOH B2459 38.145 43.605 -14.151 1.00 0.00 O +HETATM18697 H1 HOH B2459 -10.351 28.775 -34.760 1.00 0.00 H +HETATM18698 H1 HOH B2459 37.968 44.544 -14.108 1.00 0.00 H +HETATM18699 H2 HOH B2459 -10.465 29.994 -35.650 1.00 0.00 H +HETATM18700 H2 HOH B2459 37.633 43.297 -14.899 1.00 0.00 H +HETATM18701 O HOH B2460 -19.455 23.894 -37.091 1.00 0.00 O +HETATM18702 O HOH B2460 45.518 51.620 -25.966 1.00 0.00 O +HETATM18703 H1 HOH B2460 -19.129 23.095 -36.676 1.00 0.00 H +HETATM18704 H1 HOH B2460 45.829 51.038 -25.273 1.00 0.00 H +HETATM18705 H2 HOH B2460 -19.976 24.322 -36.412 1.00 0.00 H +HETATM18706 H2 HOH B2460 45.751 51.170 -26.779 1.00 0.00 H +HETATM18707 O HOH B2461 -12.430 14.745 -24.714 1.00 0.00 O +HETATM18708 O HOH B2461 37.882 55.776 -18.433 1.00 0.00 O +HETATM18709 H1 HOH B2461 -11.561 15.131 -24.821 1.00 0.00 H +HETATM18710 H1 HOH B2461 37.121 55.283 -18.738 1.00 0.00 H +HETATM18711 H2 HOH B2461 -12.606 14.806 -23.775 1.00 0.00 H +HETATM18712 H2 HOH B2461 38.635 55.266 -18.732 1.00 0.00 H +HETATM18713 O HOH B2462 -21.372 33.535 -38.152 1.00 0.00 O +HETATM18714 O HOH B2462 35.749 46.988 -18.109 1.00 0.00 O +HETATM18715 H1 HOH B2462 -21.812 32.945 -37.540 1.00 0.00 H +HETATM18716 H1 HOH B2462 36.629 47.122 -18.463 1.00 0.00 H +HETATM18717 H2 HOH B2462 -20.581 33.064 -38.414 1.00 0.00 H +HETATM18718 H2 HOH B2462 35.306 47.826 -18.244 1.00 0.00 H +HETATM18719 O HOH B2463 -14.981 15.812 -29.585 1.00 0.00 O +HETATM18720 O HOH B2463 40.906 51.370 -35.597 1.00 0.00 O +HETATM18721 H1 HOH B2463 -15.904 15.635 -29.404 1.00 0.00 H +HETATM18722 H1 HOH B2463 40.473 50.737 -35.023 1.00 0.00 H +HETATM18723 H2 HOH B2463 -14.827 15.424 -30.446 1.00 0.00 H +HETATM18724 H2 HOH B2463 41.203 52.063 -35.008 1.00 0.00 H +HETATM18725 O HOH B2464 -17.913 28.861 -28.934 1.00 0.00 O +HETATM18726 O HOH B2464 41.680 45.853 -30.155 1.00 0.00 O +HETATM18727 H1 HOH B2464 -18.575 28.770 -28.249 1.00 0.00 H +HETATM18728 H1 HOH B2464 42.390 45.740 -30.787 1.00 0.00 H +HETATM18729 H2 HOH B2464 -17.282 29.485 -28.576 1.00 0.00 H +HETATM18730 H2 HOH B2464 41.608 46.800 -30.041 1.00 0.00 H +HETATM18731 O HOH B2465 -11.645 14.556 -30.110 1.00 0.00 O +HETATM18732 O HOH B2465 36.137 49.580 -29.247 1.00 0.00 O +HETATM18733 H1 HOH B2465 -10.816 14.090 -30.222 1.00 0.00 H +HETATM18734 H1 HOH B2465 35.455 49.595 -28.575 1.00 0.00 H +HETATM18735 H2 HOH B2465 -12.002 14.215 -29.289 1.00 0.00 H +HETATM18736 H2 HOH B2465 35.853 48.903 -29.862 1.00 0.00 H +HETATM18737 O HOH B2466 -13.453 25.329 -31.244 1.00 0.00 O +HETATM18738 O HOH B2466 38.765 55.723 -25.703 1.00 0.00 O +HETATM18739 H1 HOH B2466 -14.301 24.922 -31.420 1.00 0.00 H +HETATM18740 H1 HOH B2466 38.916 56.550 -25.246 1.00 0.00 H +HETATM18741 H2 HOH B2466 -13.643 26.266 -31.189 1.00 0.00 H +HETATM18742 H2 HOH B2466 37.952 55.862 -26.189 1.00 0.00 H +HETATM18743 O HOH B2467 -13.094 18.466 -33.795 1.00 0.00 O +HETATM18744 O HOH B2467 35.502 49.042 -15.695 1.00 0.00 O +HETATM18745 H1 HOH B2467 -13.031 17.757 -33.154 1.00 0.00 H +HETATM18746 H1 HOH B2467 36.068 49.311 -16.419 1.00 0.00 H +HETATM18747 H2 HOH B2467 -13.699 19.093 -33.401 1.00 0.00 H +HETATM18748 H2 HOH B2467 36.081 48.563 -15.102 1.00 0.00 H +HETATM18749 O HOH B2468 -16.995 38.626 -41.465 1.00 0.00 O +HETATM18750 O HOH B2468 49.370 46.267 -27.506 1.00 0.00 O +HETATM18751 H1 HOH B2468 -17.691 38.101 -41.860 1.00 0.00 H +HETATM18752 H1 HOH B2468 49.873 46.662 -28.218 1.00 0.00 H +HETATM18753 H2 HOH B2468 -17.085 38.474 -40.524 1.00 0.00 H +HETATM18754 H2 HOH B2468 49.056 47.012 -26.993 1.00 0.00 H +HETATM18755 O HOH B2469 -8.682 28.421 -38.596 1.00 0.00 O +HETATM18756 O HOH B2469 39.542 54.130 -23.049 1.00 0.00 O +HETATM18757 H1 HOH B2469 -8.505 28.417 -39.536 1.00 0.00 H +HETATM18758 H1 HOH B2469 38.952 54.860 -22.864 1.00 0.00 H +HETATM18759 H2 HOH B2469 -8.124 27.727 -38.244 1.00 0.00 H +HETATM18760 H2 HOH B2469 39.498 54.021 -23.999 1.00 0.00 H +HETATM18761 O HOH B2470 -18.365 10.694 -38.682 1.00 0.00 O +HETATM18762 O HOH B2470 52.844 42.056 -28.882 1.00 0.00 O +HETATM18763 H1 HOH B2470 -17.516 10.285 -38.851 1.00 0.00 H +HETATM18764 H1 HOH B2470 53.085 41.498 -28.142 1.00 0.00 H +HETATM18765 H2 HOH B2470 -18.211 11.629 -38.814 1.00 0.00 H +HETATM18766 H2 HOH B2470 52.624 42.899 -28.485 1.00 0.00 H +HETATM18767 O HOH B2471 -14.960 18.535 -36.581 1.00 0.00 O +HETATM18768 O HOH B2471 41.089 54.131 -17.008 1.00 0.00 O +HETATM18769 H1 HOH B2471 -14.471 18.269 -35.802 1.00 0.00 H +HETATM18770 H1 HOH B2471 40.479 53.496 -17.385 1.00 0.00 H +HETATM18771 H2 HOH B2471 -14.353 19.096 -37.064 1.00 0.00 H +HETATM18772 H2 HOH B2471 41.896 53.636 -16.871 1.00 0.00 H +HETATM18773 O HOH B2472 -13.404 28.210 -27.179 1.00 0.00 O +HETATM18774 O HOH B2472 41.804 43.460 -19.284 1.00 0.00 O +HETATM18775 H1 HOH B2472 -12.769 27.697 -27.679 1.00 0.00 H +HETATM18776 H1 HOH B2472 42.660 43.248 -18.911 1.00 0.00 H +HETATM18777 H2 HOH B2472 -14.233 27.747 -27.296 1.00 0.00 H +HETATM18778 H2 HOH B2472 41.255 43.659 -18.526 1.00 0.00 H +HETATM18779 O HOH B2473 -15.299 19.895 -33.166 1.00 0.00 O +HETATM18780 O HOH B2473 36.279 53.938 -19.620 1.00 0.00 O +HETATM18781 H1 HOH B2473 -15.063 20.135 -32.270 1.00 0.00 H +HETATM18782 H1 HOH B2473 35.340 53.762 -19.564 1.00 0.00 H +HETATM18783 H2 HOH B2473 -16.232 19.684 -33.120 1.00 0.00 H +HETATM18784 H2 HOH B2473 36.609 53.285 -20.237 1.00 0.00 H +HETATM18785 O HOH B2474 -15.709 32.899 -37.418 1.00 0.00 O +HETATM18786 O HOH B2474 37.682 52.319 -21.473 1.00 0.00 O +HETATM18787 H1 HOH B2474 -15.208 32.517 -36.697 1.00 0.00 H +HETATM18788 H1 HOH B2474 38.406 52.863 -21.782 1.00 0.00 H +HETATM18789 H2 HOH B2474 -15.067 33.024 -38.117 1.00 0.00 H +HETATM18790 H2 HOH B2474 36.947 52.553 -22.039 1.00 0.00 H +HETATM18791 O HOH B2475 -12.181 12.841 -36.496 1.00 0.00 O +HETATM18792 O HOH B2475 40.267 48.020 -42.784 1.00 0.00 O +HETATM18793 H1 HOH B2475 -11.789 13.321 -35.766 1.00 0.00 H +HETATM18794 H1 HOH B2475 40.178 48.956 -42.605 1.00 0.00 H +HETATM18795 H2 HOH B2475 -11.546 12.154 -36.701 1.00 0.00 H +HETATM18796 H2 HOH B2475 41.208 47.854 -42.729 1.00 0.00 H +HETATM18797 O HOH B2476 -21.608 20.135 -27.206 1.00 0.00 O +HETATM18798 O HOH B2476 39.207 45.108 -28.422 1.00 0.00 O +HETATM18799 H1 HOH B2476 -22.174 20.607 -27.817 1.00 0.00 H +HETATM18800 H1 HOH B2476 39.915 45.561 -28.881 1.00 0.00 H +HETATM18801 H2 HOH B2476 -22.214 19.682 -26.619 1.00 0.00 H +HETATM18802 H2 HOH B2476 38.475 45.725 -28.441 1.00 0.00 H +HETATM18803 O HOH B2477 -20.579 15.743 -24.599 1.00 0.00 O +HETATM18804 O HOH B2477 49.996 48.409 -22.654 1.00 0.00 O +HETATM18805 H1 HOH B2477 -19.836 15.208 -24.877 1.00 0.00 H +HETATM18806 H1 HOH B2477 50.055 49.361 -22.577 1.00 0.00 H +HETATM18807 H2 HOH B2477 -21.330 15.368 -25.060 1.00 0.00 H +HETATM18808 H2 HOH B2477 50.026 48.242 -23.596 1.00 0.00 H +HETATM18809 O HOH B2478 -17.107 15.301 -32.375 1.00 0.00 O +HETATM18810 O HOH B2478 37.338 44.373 -25.783 1.00 0.00 O +HETATM18811 H1 HOH B2478 -17.722 15.879 -32.827 1.00 0.00 H +HETATM18812 H1 HOH B2478 36.896 43.927 -26.506 1.00 0.00 H +HETATM18813 H2 HOH B2478 -16.731 14.760 -33.069 1.00 0.00 H +HETATM18814 H2 HOH B2478 36.709 45.031 -25.487 1.00 0.00 H +HETATM18815 O HOH B2479 -19.882 14.129 -34.534 1.00 0.00 O +HETATM18816 O HOH B2479 39.414 42.953 -37.604 1.00 0.00 O +HETATM18817 H1 HOH B2479 -20.553 13.491 -34.294 1.00 0.00 H +HETATM18818 H1 HOH B2479 40.368 43.030 -37.571 1.00 0.00 H +HETATM18819 H2 HOH B2479 -19.620 13.881 -35.420 1.00 0.00 H +HETATM18820 H2 HOH B2479 39.131 43.698 -38.134 1.00 0.00 H +HETATM18821 O HOH B2480 -6.166 21.011 -32.053 1.00 0.00 O +HETATM18822 O HOH B2480 51.865 42.407 -36.109 1.00 0.00 O +HETATM18823 H1 HOH B2480 -5.582 20.972 -32.810 1.00 0.00 H +HETATM18824 H1 HOH B2480 52.126 41.531 -36.392 1.00 0.00 H +HETATM18825 H2 HOH B2480 -7.043 20.908 -32.420 1.00 0.00 H +HETATM18826 H2 HOH B2480 52.685 42.834 -35.863 1.00 0.00 H +HETATM18827 O HOH B2481 -11.756 12.556 -40.499 1.00 0.00 O +HETATM18828 O HOH B2481 47.423 43.995 -27.679 1.00 0.00 O +HETATM18829 H1 HOH B2481 -12.124 12.926 -41.301 1.00 0.00 H +HETATM18830 H1 HOH B2481 46.686 44.201 -27.103 1.00 0.00 H +HETATM18831 H2 HOH B2481 -11.097 13.193 -40.221 1.00 0.00 H +HETATM18832 H2 HOH B2481 48.125 44.576 -27.387 1.00 0.00 H +HETATM18833 O HOH B2482 -0.693 29.065 -17.522 1.00 0.00 O +HETATM18834 O HOH B2482 36.511 55.707 -22.149 1.00 0.00 O +HETATM18835 H1 HOH B2482 -1.427 28.760 -16.990 1.00 0.00 H +HETATM18836 H1 HOH B2482 36.648 55.461 -21.234 1.00 0.00 H +HETATM18837 H2 HOH B2482 -0.297 29.767 -17.005 1.00 0.00 H +HETATM18838 H2 HOH B2482 35.671 55.310 -22.381 1.00 0.00 H +HETATM18839 O HOH B2483 -20.376 19.846 -23.909 1.00 0.00 O +HETATM18840 O HOH B2483 51.675 44.378 -27.374 1.00 0.00 O +HETATM18841 H1 HOH B2483 -19.666 19.303 -24.253 1.00 0.00 H +HETATM18842 H1 HOH B2483 51.709 44.324 -26.419 1.00 0.00 H +HETATM18843 H2 HOH B2483 -20.236 20.705 -24.308 1.00 0.00 H +HETATM18844 H2 HOH B2483 51.081 45.108 -27.551 1.00 0.00 H +HETATM18845 O HOH B2484 -10.767 19.507 -39.977 1.00 0.00 O +HETATM18846 O HOH B2484 47.898 56.239 -14.369 1.00 0.00 O +HETATM18847 H1 HOH B2484 -10.290 18.760 -39.617 1.00 0.00 H +HETATM18848 H1 HOH B2484 48.579 56.911 -14.339 1.00 0.00 H +HETATM18849 H2 HOH B2484 -10.151 20.238 -39.914 1.00 0.00 H +HETATM18850 H2 HOH B2484 48.082 55.746 -15.169 1.00 0.00 H +HETATM18851 O HOH B2485 -13.691 21.099 -42.670 1.00 0.00 O +HETATM18852 O HOH B2485 35.757 40.093 -37.001 1.00 0.00 O +HETATM18853 H1 HOH B2485 -13.409 21.779 -43.282 1.00 0.00 H +HETATM18854 H1 HOH B2485 35.762 40.021 -37.956 1.00 0.00 H +HETATM18855 H2 HOH B2485 -13.778 21.553 -41.831 1.00 0.00 H +HETATM18856 H2 HOH B2485 36.302 39.365 -36.703 1.00 0.00 H +HETATM18857 O HOH B2486 -18.174 38.600 -35.753 1.00 0.00 O +HETATM18858 O HOH B2486 43.474 44.468 -14.314 1.00 0.00 O +HETATM18859 H1 HOH B2486 -18.749 39.136 -35.208 1.00 0.00 H +HETATM18860 H1 HOH B2486 43.849 44.553 -13.438 1.00 0.00 H +HETATM18861 H2 HOH B2486 -17.433 39.171 -35.956 1.00 0.00 H +HETATM18862 H2 HOH B2486 42.991 43.642 -14.290 1.00 0.00 H +HETATM18863 O HOH B2487 -8.733 16.426 -34.158 1.00 0.00 O +HETATM18864 O HOH B2487 39.424 42.454 -41.609 1.00 0.00 O +HETATM18865 H1 HOH B2487 -8.752 16.426 -33.201 1.00 0.00 H +HETATM18866 H1 HOH B2487 38.787 42.912 -42.158 1.00 0.00 H +HETATM18867 H2 HOH B2487 -7.831 16.660 -34.379 1.00 0.00 H +HETATM18868 H2 HOH B2487 38.897 41.868 -41.067 1.00 0.00 H +HETATM18869 O HOH B2488 -8.209 30.142 -33.304 1.00 0.00 O +HETATM18870 O HOH B2488 52.464 41.024 -16.055 1.00 0.00 O +HETATM18871 H1 HOH B2488 -8.475 29.918 -34.195 1.00 0.00 H +HETATM18872 H1 HOH B2488 53.104 40.409 -15.695 1.00 0.00 H +HETATM18873 H2 HOH B2488 -8.577 29.445 -32.761 1.00 0.00 H +HETATM18874 H2 HOH B2488 52.751 41.881 -15.740 1.00 0.00 H +HETATM18875 O HOH B2489 -5.535 29.503 -29.456 1.00 0.00 O +HETATM18876 O HOH B2489 37.692 42.256 -23.505 1.00 0.00 O +HETATM18877 H1 HOH B2489 -4.719 29.622 -28.971 1.00 0.00 H +HETATM18878 H1 HOH B2489 37.664 42.915 -24.199 1.00 0.00 H +HETATM18879 H2 HOH B2489 -5.329 29.785 -30.347 1.00 0.00 H +HETATM18880 H2 HOH B2489 37.020 41.620 -23.750 1.00 0.00 H +HETATM18881 O HOH B2490 -17.015 24.762 -29.039 1.00 0.00 O +HETATM18882 O HOH B2490 36.497 46.031 -42.240 1.00 0.00 O +HETATM18883 H1 HOH B2490 -17.631 24.475 -28.365 1.00 0.00 H +HETATM18884 H1 HOH B2490 36.826 46.485 -43.016 1.00 0.00 H +HETATM18885 H2 HOH B2490 -16.660 23.949 -29.400 1.00 0.00 H +HETATM18886 H2 HOH B2490 37.241 46.012 -41.639 1.00 0.00 H +HETATM18887 O HOH B2491 -2.213 21.795 -34.451 1.00 0.00 O +HETATM18888 O HOH B2491 39.749 53.489 0.616 1.00 0.00 O +HETATM18889 H1 HOH B2491 -2.169 22.746 -34.543 1.00 0.00 H +HETATM18890 H1 HOH B2491 39.649 54.238 1.203 1.00 0.00 H +HETATM18891 H2 HOH B2491 -1.554 21.463 -35.061 1.00 0.00 H +HETATM18892 H2 HOH B2491 40.294 52.872 1.104 1.00 0.00 H +HETATM18893 O HOH B2492 -22.796 11.651 -30.766 1.00 0.00 O +HETATM18894 O HOH B2492 47.513 51.782 -1.064 1.00 0.00 O +HETATM18895 H1 HOH B2492 -22.702 11.212 -31.611 1.00 0.00 H +HETATM18896 H1 HOH B2492 46.918 51.059 -0.865 1.00 0.00 H +HETATM18897 H2 HOH B2492 -22.591 12.568 -30.947 1.00 0.00 H +HETATM18898 H2 HOH B2492 48.385 51.390 -1.036 1.00 0.00 H +HETATM18899 O HOH B2493 -14.574 23.377 -22.443 1.00 0.00 O +HETATM18900 O HOH B2493 41.507 46.783 -4.444 1.00 0.00 O +HETATM18901 H1 HOH B2493 -14.460 22.427 -22.455 1.00 0.00 H +HETATM18902 H1 HOH B2493 41.042 45.986 -4.697 1.00 0.00 H +HETATM18903 H2 HOH B2493 -14.147 23.680 -23.245 1.00 0.00 H +HETATM18904 H2 HOH B2493 41.531 47.310 -5.243 1.00 0.00 H +HETATM18905 O HOH B2494 -18.494 20.948 -14.792 1.00 0.00 O +HETATM18906 O HOH B2494 36.264 53.887 -4.609 1.00 0.00 O +HETATM18907 H1 HOH B2494 -17.687 21.023 -14.284 1.00 0.00 H +HETATM18908 H1 HOH B2494 35.441 54.207 -4.981 1.00 0.00 H +HETATM18909 H2 HOH B2494 -19.176 20.790 -14.139 1.00 0.00 H +HETATM18910 H2 HOH B2494 36.537 53.186 -5.200 1.00 0.00 H +HETATM18911 O HOH B2495 -11.741 22.960 -28.811 1.00 0.00 O +HETATM18912 O HOH B2495 44.692 48.496 4.681 1.00 0.00 O +HETATM18913 H1 HOH B2495 -12.109 23.152 -29.674 1.00 0.00 H +HETATM18914 H1 HOH B2495 44.086 48.063 5.283 1.00 0.00 H +HETATM18915 H2 HOH B2495 -11.390 22.073 -28.892 1.00 0.00 H +HETATM18916 H2 HOH B2495 45.022 47.790 4.125 1.00 0.00 H +HETATM18917 O HOH B2496 -14.229 18.358 -40.199 1.00 0.00 O +HETATM18918 O HOH B2496 46.854 51.162 -7.441 1.00 0.00 O +HETATM18919 H1 HOH B2496 -13.572 18.419 -40.892 1.00 0.00 H +HETATM18920 H1 HOH B2496 46.270 51.612 -6.831 1.00 0.00 H +HETATM18921 H2 HOH B2496 -13.778 18.667 -39.413 1.00 0.00 H +HETATM18922 H2 HOH B2496 47.307 50.511 -6.905 1.00 0.00 H +HETATM18923 O HOH B2497 -19.665 25.234 -20.017 1.00 0.00 O +HETATM18924 O HOH B2497 41.243 53.500 -4.195 1.00 0.00 O +HETATM18925 H1 HOH B2497 -19.808 25.714 -20.833 1.00 0.00 H +HETATM18926 H1 HOH B2497 41.393 53.531 -3.250 1.00 0.00 H +HETATM18927 H2 HOH B2497 -19.401 25.905 -19.388 1.00 0.00 H +HETATM18928 H2 HOH B2497 40.382 53.900 -4.315 1.00 0.00 H +HETATM18929 O HOH B2498 -21.457 26.269 -28.782 1.00 0.00 O +HETATM18930 O HOH B2498 38.161 46.977 15.702 1.00 0.00 O +HETATM18931 H1 HOH B2498 -20.844 26.919 -28.440 1.00 0.00 H +HETATM18932 H1 HOH B2498 38.902 47.389 16.148 1.00 0.00 H +HETATM18933 H2 HOH B2498 -22.127 26.189 -28.103 1.00 0.00 H +HETATM18934 H2 HOH B2498 38.491 46.774 14.827 1.00 0.00 H +HETATM18935 O HOH B2499 -14.399 11.435 -33.979 1.00 0.00 O +HETATM18936 O HOH B2499 46.313 55.798 -6.480 1.00 0.00 O +HETATM18937 H1 HOH B2499 -13.486 11.598 -34.216 1.00 0.00 H +HETATM18938 H1 HOH B2499 46.762 56.639 -6.396 1.00 0.00 H +HETATM18939 H2 HOH B2499 -14.356 11.069 -33.096 1.00 0.00 H +HETATM18940 H2 HOH B2499 45.505 55.907 -5.978 1.00 0.00 H +HETATM18941 O HOH B2500 -11.856 19.206 -36.101 1.00 0.00 O +HETATM18942 O HOH B2500 49.158 54.492 -12.610 1.00 0.00 O +HETATM18943 H1 HOH B2500 -11.448 18.770 -36.850 1.00 0.00 H +HETATM18944 H1 HOH B2500 48.529 53.791 -12.439 1.00 0.00 H +HETATM18945 H2 HOH B2500 -11.754 18.587 -35.378 1.00 0.00 H +HETATM18946 H2 HOH B2500 48.706 55.077 -13.218 1.00 0.00 H +HETATM18947 O HOH B2501 -3.690 24.369 -32.287 1.00 0.00 O +HETATM18948 O HOH B2501 37.217 47.682 -8.007 1.00 0.00 O +HETATM18949 H1 HOH B2501 -3.902 24.786 -31.452 1.00 0.00 H +HETATM18950 H1 HOH B2501 37.541 46.894 -8.442 1.00 0.00 H +HETATM18951 H2 HOH B2501 -4.541 24.170 -32.678 1.00 0.00 H +HETATM18952 H2 HOH B2501 38.003 48.108 -7.664 1.00 0.00 H +HETATM18953 O HOH B2502 -6.121 20.627 -15.548 1.00 0.00 O +HETATM18954 O HOH B2502 40.006 41.509 3.493 1.00 0.00 O +HETATM18955 H1 HOH B2502 -6.432 20.687 -16.451 1.00 0.00 H +HETATM18956 H1 HOH B2502 39.075 41.646 3.319 1.00 0.00 H +HETATM18957 H2 HOH B2502 -5.173 20.741 -15.612 1.00 0.00 H +HETATM18958 H2 HOH B2502 40.396 41.385 2.628 1.00 0.00 H +HETATM18959 O HOH B2503 -19.306 22.012 -25.000 1.00 0.00 O +HETATM18960 O HOH B2503 52.606 54.195 15.240 1.00 0.00 O +HETATM18961 H1 HOH B2503 -18.540 21.530 -25.312 1.00 0.00 H +HETATM18962 H1 HOH B2503 53.448 53.797 15.461 1.00 0.00 H +HETATM18963 H2 HOH B2503 -19.683 22.400 -25.790 1.00 0.00 H +HETATM18964 H2 HOH B2503 52.769 54.660 14.419 1.00 0.00 H +HETATM18965 O HOH B2504 -19.902 16.805 -22.050 1.00 0.00 O +HETATM18966 O HOH B2504 46.647 41.995 5.001 1.00 0.00 O +HETATM18967 H1 HOH B2504 -19.996 16.531 -22.963 1.00 0.00 H +HETATM18968 H1 HOH B2504 46.385 42.916 4.994 1.00 0.00 H +HETATM18969 H2 HOH B2504 -19.912 17.761 -22.084 1.00 0.00 H +HETATM18970 H2 HOH B2504 47.320 41.942 5.679 1.00 0.00 H +HETATM18971 O HOH B2505 -7.573 18.651 -21.232 1.00 0.00 O +HETATM18972 O HOH B2505 50.783 40.494 -4.273 1.00 0.00 O +HETATM18973 H1 HOH B2505 -8.246 18.077 -21.598 1.00 0.00 H +HETATM18974 H1 HOH B2505 50.393 41.242 -4.725 1.00 0.00 H +HETATM18975 H2 HOH B2505 -6.988 18.062 -20.756 1.00 0.00 H +HETATM18976 H2 HOH B2505 50.718 39.774 -4.900 1.00 0.00 H +HETATM18977 O HOH B2506 -7.038 11.129 -25.773 1.00 0.00 O +HETATM18978 O HOH B2506 51.047 53.849 -0.050 1.00 0.00 O +HETATM18979 H1 HOH B2506 -7.226 11.979 -25.375 1.00 0.00 H +HETATM18980 H1 HOH B2506 50.438 53.795 0.687 1.00 0.00 H +HETATM18981 H2 HOH B2506 -7.780 10.578 -25.525 1.00 0.00 H +HETATM18982 H2 HOH B2506 50.496 54.070 -0.801 1.00 0.00 H +HETATM18983 O HOH B2507 -20.015 34.463 -30.012 1.00 0.00 O +HETATM18984 O HOH B2507 47.905 48.890 13.815 1.00 0.00 O +HETATM18985 H1 HOH B2507 -19.190 34.895 -30.235 1.00 0.00 H +HETATM18986 H1 HOH B2507 47.504 49.641 13.379 1.00 0.00 H +HETATM18987 H2 HOH B2507 -20.498 35.114 -29.504 1.00 0.00 H +HETATM18988 H2 HOH B2507 48.614 49.266 14.337 1.00 0.00 H +HETATM18989 O HOH B2508 -18.286 24.672 -31.702 1.00 0.00 O +HETATM18990 O HOH B2508 43.982 46.198 -9.643 1.00 0.00 O +HETATM18991 H1 HOH B2508 -18.905 25.191 -32.215 1.00 0.00 H +HETATM18992 H1 HOH B2508 44.646 46.720 -10.093 1.00 0.00 H +HETATM18993 H2 HOH B2508 -18.376 25.006 -30.809 1.00 0.00 H +HETATM18994 H2 HOH B2508 43.616 46.791 -8.986 1.00 0.00 H +HETATM18995 O HOH B2509 -10.931 25.987 -34.641 1.00 0.00 O +HETATM18996 O HOH B2509 43.422 53.584 -6.053 1.00 0.00 O +HETATM18997 H1 HOH B2509 -10.993 25.755 -35.567 1.00 0.00 H +HETATM18998 H1 HOH B2509 42.787 53.323 -5.386 1.00 0.00 H +HETATM18999 H2 HOH B2509 -11.592 26.668 -34.519 1.00 0.00 H +HETATM19000 H2 HOH B2509 43.993 52.822 -6.152 1.00 0.00 H +HETATM19001 O HOH B2510 -15.870 13.952 -34.533 1.00 0.00 O +HETATM19002 O HOH B2510 44.714 42.621 -0.844 1.00 0.00 O +HETATM19003 H1 HOH B2510 -15.509 14.268 -35.361 1.00 0.00 H +HETATM19004 H1 HOH B2510 44.894 43.077 -1.666 1.00 0.00 H +HETATM19005 H2 HOH B2510 -15.391 13.142 -34.356 1.00 0.00 H +HETATM19006 H2 HOH B2510 45.401 42.920 -0.247 1.00 0.00 H +HETATM19007 O HOH B2511 -15.150 39.772 -23.591 1.00 0.00 O +HETATM19008 O HOH B2511 51.479 53.807 -4.134 1.00 0.00 O +HETATM19009 H1 HOH B2511 -15.251 39.133 -24.296 1.00 0.00 H +HETATM19010 H1 HOH B2511 50.793 54.380 -4.476 1.00 0.00 H +HETATM19011 H2 HOH B2511 -14.599 40.459 -23.967 1.00 0.00 H +HETATM19012 H2 HOH B2511 51.030 52.985 -3.937 1.00 0.00 H +HETATM19013 O HOH B2512 -18.474 35.987 -27.361 1.00 0.00 O +HETATM19014 O HOH B2512 43.277 57.115 -0.643 1.00 0.00 O +HETATM19015 H1 HOH B2512 -19.395 36.215 -27.486 1.00 0.00 H +HETATM19016 H1 HOH B2512 42.761 57.708 -0.096 1.00 0.00 H +HETATM19017 H2 HOH B2512 -18.116 35.941 -28.247 1.00 0.00 H +HETATM19018 H2 HOH B2512 43.242 56.275 -0.185 1.00 0.00 H +HETATM19019 O HOH B2513 -20.200 17.854 -36.587 1.00 0.00 O +HETATM19020 O HOH B2513 42.836 48.017 16.707 1.00 0.00 O +HETATM19021 H1 HOH B2513 -20.772 18.145 -35.877 1.00 0.00 H +HETATM19022 H1 HOH B2513 42.988 48.556 17.483 1.00 0.00 H +HETATM19023 H2 HOH B2513 -20.049 18.640 -37.112 1.00 0.00 H +HETATM19024 H2 HOH B2513 43.693 47.955 16.286 1.00 0.00 H +HETATM19025 O HOH B2514 -3.441 17.936 -25.292 1.00 0.00 O +HETATM19026 O HOH B2514 40.315 43.425 -0.798 1.00 0.00 O +HETATM19027 H1 HOH B2514 -3.882 18.254 -24.504 1.00 0.00 H +HETATM19028 H1 HOH B2514 39.462 43.764 -1.072 1.00 0.00 H +HETATM19029 H2 HOH B2514 -3.076 18.723 -25.697 1.00 0.00 H +HETATM19030 H2 HOH B2514 40.859 44.205 -0.691 1.00 0.00 H +HETATM19031 O HOH B2515 -20.825 39.009 -28.757 1.00 0.00 O +HETATM19032 O HOH B2515 48.775 52.133 13.913 1.00 0.00 O +HETATM19033 H1 HOH B2515 -20.919 38.545 -29.589 1.00 0.00 H +HETATM19034 H1 HOH B2515 49.202 51.861 13.100 1.00 0.00 H +HETATM19035 H2 HOH B2515 -20.294 39.777 -28.969 1.00 0.00 H +HETATM19036 H2 HOH B2515 49.490 52.218 14.543 1.00 0.00 H +HETATM19037 O HOH B2516 -16.726 25.403 -42.584 1.00 0.00 O +HETATM19038 O HOH B2516 51.199 44.316 10.063 1.00 0.00 O +HETATM19039 H1 HOH B2516 -16.234 24.720 -42.129 1.00 0.00 H +HETATM19040 H1 HOH B2516 51.751 44.957 9.615 1.00 0.00 H +HETATM19041 H2 HOH B2516 -16.222 26.203 -42.434 1.00 0.00 H +HETATM19042 H2 HOH B2516 50.895 43.733 9.368 1.00 0.00 H +HETATM19043 O HOH B2517 -14.600 12.698 -37.504 1.00 0.00 O +HETATM19044 O HOH B2517 40.545 53.894 -7.091 1.00 0.00 O +HETATM19045 H1 HOH B2517 -13.751 12.549 -37.086 1.00 0.00 H +HETATM19046 H1 HOH B2517 40.871 53.095 -6.676 1.00 0.00 H +HETATM19047 H2 HOH B2517 -14.572 12.169 -38.301 1.00 0.00 H +HETATM19048 H2 HOH B2517 40.024 54.322 -6.412 1.00 0.00 H +HETATM19049 O HOH B2518 -15.346 26.213 -27.535 1.00 0.00 O +HETATM19050 O HOH B2518 47.570 44.745 5.286 1.00 0.00 O +HETATM19051 H1 HOH B2518 -15.643 25.824 -26.713 1.00 0.00 H +HETATM19052 H1 HOH B2518 48.439 45.131 5.179 1.00 0.00 H +HETATM19053 H2 HOH B2518 -15.969 25.895 -28.189 1.00 0.00 H +HETATM19054 H2 HOH B2518 47.394 44.806 6.225 1.00 0.00 H +HETATM19055 O HOH B2519 0.573 20.523 -20.711 1.00 0.00 O +HETATM19056 O HOH B2519 45.019 45.812 0.415 1.00 0.00 O +HETATM19057 H1 HOH B2519 0.034 19.954 -20.162 1.00 0.00 H +HETATM19058 H1 HOH B2519 44.096 45.635 0.596 1.00 0.00 H +HETATM19059 H2 HOH B2519 -0.024 21.213 -21.002 1.00 0.00 H +HETATM19060 H2 HOH B2519 45.173 45.424 -0.446 1.00 0.00 H +HETATM19061 O HOH B2520 -11.380 15.893 -22.240 1.00 0.00 O +HETATM19062 O HOH B2520 48.355 44.556 -0.110 1.00 0.00 O +HETATM19063 H1 HOH B2520 -11.105 16.807 -22.311 1.00 0.00 H +HETATM19064 H1 HOH B2520 49.184 44.090 -0.222 1.00 0.00 H +HETATM19065 H2 HOH B2520 -10.917 15.563 -21.470 1.00 0.00 H +HETATM19066 H2 HOH B2520 47.998 44.215 0.711 1.00 0.00 H +HETATM19067 O HOH B2521 -10.380 19.833 -14.049 1.00 0.00 O +HETATM19068 O HOH B2521 46.547 55.329 -1.244 1.00 0.00 O +HETATM19069 H1 HOH B2521 -9.653 19.273 -13.777 1.00 0.00 H +HETATM19070 H1 HOH B2521 45.699 54.922 -1.420 1.00 0.00 H +HETATM19071 H2 HOH B2521 -10.018 20.368 -14.756 1.00 0.00 H +HETATM19072 H2 HOH B2521 46.357 56.266 -1.189 1.00 0.00 H +HETATM19073 O HOH B2522 -9.365 16.931 -15.097 1.00 0.00 O +HETATM19074 O HOH B2522 46.906 48.466 -3.795 1.00 0.00 O +HETATM19075 H1 HOH B2522 -9.140 16.856 -14.170 1.00 0.00 H +HETATM19076 H1 HOH B2522 46.969 47.757 -3.154 1.00 0.00 H +HETATM19077 H2 HOH B2522 -10.222 16.511 -15.171 1.00 0.00 H +HETATM19078 H2 HOH B2522 46.301 49.093 -3.401 1.00 0.00 H +HETATM19079 O HOH B2523 -4.596 26.835 -36.352 1.00 0.00 O +HETATM19080 O HOH B2523 41.635 40.694 -8.682 1.00 0.00 O +HETATM19081 H1 HOH B2523 -4.746 27.610 -36.892 1.00 0.00 H +HETATM19082 H1 HOH B2523 42.484 40.285 -8.851 1.00 0.00 H +HETATM19083 H2 HOH B2523 -5.242 26.903 -35.649 1.00 0.00 H +HETATM19084 H2 HOH B2523 41.789 41.629 -8.814 1.00 0.00 H +HETATM19085 O HOH B2524 0.555 25.134 -33.558 1.00 0.00 O +HETATM19086 O HOH B2524 45.040 48.535 -6.581 1.00 0.00 O +HETATM19087 H1 HOH B2524 0.944 24.401 -33.080 1.00 0.00 H +HETATM19088 H1 HOH B2524 45.529 48.269 -5.802 1.00 0.00 H +HETATM19089 H2 HOH B2524 0.956 25.095 -34.426 1.00 0.00 H +HETATM19090 H2 HOH B2524 45.647 49.096 -7.064 1.00 0.00 H +HETATM19091 O HOH B2525 -18.630 21.364 -30.859 1.00 0.00 O +HETATM19092 O HOH B2525 44.701 49.895 -3.166 1.00 0.00 O +HETATM19093 H1 HOH B2525 -18.862 21.583 -29.956 1.00 0.00 H +HETATM19094 H1 HOH B2525 44.937 50.135 -2.270 1.00 0.00 H +HETATM19095 H2 HOH B2525 -17.787 21.794 -31.000 1.00 0.00 H +HETATM19096 H2 HOH B2525 43.768 49.684 -3.120 1.00 0.00 H +HETATM19097 O HOH B2526 4.699 12.182 -29.565 1.00 0.00 O +HETATM19098 O HOH B2526 47.819 42.841 -6.496 1.00 0.00 O +HETATM19099 H1 HOH B2526 4.818 12.537 -28.684 1.00 0.00 H +HETATM19100 H1 HOH B2526 48.211 43.321 -5.766 1.00 0.00 H +HETATM19101 H2 HOH B2526 5.588 12.041 -29.890 1.00 0.00 H +HETATM19102 H2 HOH B2526 48.454 42.154 -6.701 1.00 0.00 H +HETATM19103 O HOH B2527 -9.025 17.676 -29.575 1.00 0.00 O +HETATM19104 O HOH B2527 38.392 50.135 2.794 1.00 0.00 O +HETATM19105 H1 HOH B2527 -8.866 16.956 -30.185 1.00 0.00 H +HETATM19106 H1 HOH B2527 37.826 50.607 2.183 1.00 0.00 H +HETATM19107 H2 HOH B2527 -8.152 17.942 -29.286 1.00 0.00 H +HETATM19108 H2 HOH B2527 37.786 49.682 3.381 1.00 0.00 H +HETATM19109 O HOH B2528 -10.430 37.561 -31.940 1.00 0.00 O +HETATM19110 O HOH B2528 39.421 45.743 5.401 1.00 0.00 O +HETATM19111 H1 HOH B2528 -10.760 37.451 -31.048 1.00 0.00 H +HETATM19112 H1 HOH B2528 40.164 45.208 5.123 1.00 0.00 H +HETATM19113 H2 HOH B2528 -11.159 37.957 -32.418 1.00 0.00 H +HETATM19114 H2 HOH B2528 38.670 45.368 4.940 1.00 0.00 H +HETATM19115 O HOH B2529 -23.172 27.626 -13.696 1.00 0.00 O +HETATM19116 O HOH B2529 42.893 45.301 -2.375 1.00 0.00 O +HETATM19117 H1 HOH B2529 -22.467 27.912 -13.116 1.00 0.00 H +HETATM19118 H1 HOH B2529 42.278 45.879 -2.827 1.00 0.00 H +HETATM19119 H2 HOH B2529 -22.725 27.184 -14.417 1.00 0.00 H +HETATM19120 H2 HOH B2529 43.269 44.760 -3.069 1.00 0.00 H +HETATM19121 O HOH B2530 -21.896 23.247 -31.628 1.00 0.00 O +HETATM19122 O HOH B2530 40.118 44.129 -4.534 1.00 0.00 O +HETATM19123 H1 HOH B2530 -21.405 23.132 -30.814 1.00 0.00 H +HETATM19124 H1 HOH B2530 39.447 43.491 -4.294 1.00 0.00 H +HETATM19125 H2 HOH B2530 -21.979 24.196 -31.725 1.00 0.00 H +HETATM19126 H2 HOH B2530 40.380 43.881 -5.420 1.00 0.00 H +HETATM19127 O HOH B2531 -20.291 20.786 -32.954 1.00 0.00 O +HETATM19128 O HOH B2531 48.244 42.556 -10.499 1.00 0.00 O +HETATM19129 H1 HOH B2531 -21.014 21.397 -32.817 1.00 0.00 H +HETATM19130 H1 HOH B2531 47.876 42.926 -11.301 1.00 0.00 H +HETATM19131 H2 HOH B2531 -19.685 20.966 -32.234 1.00 0.00 H +HETATM19132 H2 HOH B2531 48.903 43.193 -10.221 1.00 0.00 H +HETATM19133 O HOH B2532 -21.902 12.083 -33.659 1.00 0.00 O +HETATM19134 O HOH B2532 39.624 49.846 6.091 1.00 0.00 O +HETATM19135 H1 HOH B2532 -22.451 12.821 -33.926 1.00 0.00 H +HETATM19136 H1 HOH B2532 40.334 49.303 5.747 1.00 0.00 H +HETATM19137 H2 HOH B2532 -22.490 11.328 -33.678 1.00 0.00 H +HETATM19138 H2 HOH B2532 39.764 50.705 5.692 1.00 0.00 H +HETATM19139 O HOH B2533 -21.352 25.904 -31.549 1.00 0.00 O +HETATM19140 O HOH B2533 49.233 49.507 -9.977 1.00 0.00 O +HETATM19141 H1 HOH B2533 -21.397 25.974 -30.595 1.00 0.00 H +HETATM19142 H1 HOH B2533 49.710 48.760 -9.617 1.00 0.00 H +HETATM19143 H2 HOH B2533 -21.263 26.808 -31.852 1.00 0.00 H +HETATM19144 H2 HOH B2533 49.849 50.238 -9.914 1.00 0.00 H +HETATM19145 O HOH B2534 -11.798 24.005 -26.404 1.00 0.00 O +HETATM19146 O HOH B2534 46.309 51.099 -12.670 1.00 0.00 O +HETATM19147 H1 HOH B2534 -11.684 23.559 -27.244 1.00 0.00 H +HETATM19148 H1 HOH B2534 46.591 51.779 -13.282 1.00 0.00 H +HETATM19149 H2 HOH B2534 -10.979 24.483 -26.273 1.00 0.00 H +HETATM19150 H2 HOH B2534 46.222 51.553 -11.831 1.00 0.00 H +HETATM19151 O HOH B2535 -8.661 21.877 -15.120 1.00 0.00 O +HETATM19152 O HOH B2535 51.267 46.426 -4.158 1.00 0.00 O +HETATM19153 H1 HOH B2535 -7.824 21.417 -15.047 1.00 0.00 H +HETATM19154 H1 HOH B2535 51.248 46.426 -3.201 1.00 0.00 H +HETATM19155 H2 HOH B2535 -8.459 22.781 -14.878 1.00 0.00 H +HETATM19156 H2 HOH B2535 52.169 46.660 -4.379 1.00 0.00 H +HETATM19157 O HOH B2536 -14.877 25.745 -39.271 1.00 0.00 O +HETATM19158 O HOH B2536 42.985 54.762 0.961 1.00 0.00 O +HETATM19159 H1 HOH B2536 -14.606 25.613 -38.362 1.00 0.00 H +HETATM19160 H1 HOH B2536 42.369 54.475 1.635 1.00 0.00 H +HETATM19161 H2 HOH B2536 -14.466 26.571 -39.526 1.00 0.00 H +HETATM19162 H2 HOH B2536 43.340 53.949 0.600 1.00 0.00 H +HETATM19163 O HOH B2537 -16.327 28.098 -25.875 1.00 0.00 O +HETATM19164 O HOH B2537 45.426 53.377 7.557 1.00 0.00 O +HETATM19165 H1 HOH B2537 -16.559 27.391 -25.273 1.00 0.00 H +HETATM19166 H1 HOH B2537 45.540 52.427 7.545 1.00 0.00 H +HETATM19167 H2 HOH B2537 -16.130 27.655 -26.700 1.00 0.00 H +HETATM19168 H2 HOH B2537 45.853 53.680 6.755 1.00 0.00 H +HETATM19169 O HOH B2538 -16.352 10.865 -29.082 1.00 0.00 O +HETATM19170 O HOH B2538 41.506 50.948 15.208 1.00 0.00 O +HETATM19171 H1 HOH B2538 -16.185 11.618 -29.649 1.00 0.00 H +HETATM19172 H1 HOH B2538 42.313 51.023 15.716 1.00 0.00 H +HETATM19173 H2 HOH B2538 -15.787 11.008 -28.321 1.00 0.00 H +HETATM19174 H2 HOH B2538 40.824 50.790 15.861 1.00 0.00 H +HETATM19175 O HOH B2539 -12.042 33.253 -39.113 1.00 0.00 O +HETATM19176 O HOH B2539 48.259 52.960 1.189 1.00 0.00 O +HETATM19177 H1 HOH B2539 -12.801 32.737 -39.384 1.00 0.00 H +HETATM19178 H1 HOH B2539 47.891 53.152 0.326 1.00 0.00 H +HETATM19179 H2 HOH B2539 -11.297 32.820 -39.529 1.00 0.00 H +HETATM19180 H2 HOH B2539 48.610 52.073 1.108 1.00 0.00 H +HETATM19181 O HOH B2540 -20.516 38.081 -37.035 1.00 0.00 O +HETATM19182 O HOH B2540 45.771 48.358 -10.199 1.00 0.00 O +HETATM19183 H1 HOH B2540 -20.839 38.936 -37.320 1.00 0.00 H +HETATM19184 H1 HOH B2540 46.428 48.419 -10.892 1.00 0.00 H +HETATM19185 H2 HOH B2540 -19.632 38.253 -36.713 1.00 0.00 H +HETATM19186 H2 HOH B2540 46.222 48.667 -9.413 1.00 0.00 H +HETATM19187 O HOH B2541 -22.249 31.945 -25.285 1.00 0.00 O +HETATM19188 O HOH B2541 40.335 55.234 9.983 1.00 0.00 O +HETATM19189 H1 HOH B2541 -21.530 31.623 -25.827 1.00 0.00 H +HETATM19190 H1 HOH B2541 40.192 55.714 9.167 1.00 0.00 H +HETATM19191 H2 HOH B2541 -22.065 32.877 -25.170 1.00 0.00 H +HETATM19192 H2 HOH B2541 40.599 55.905 10.612 1.00 0.00 H +HETATM19193 O HOH B2542 -5.381 18.161 -37.176 1.00 0.00 O +HETATM19194 O HOH B2542 38.543 56.269 1.218 1.00 0.00 O +HETATM19195 H1 HOH B2542 -4.463 18.192 -36.905 1.00 0.00 H +HETATM19196 H1 HOH B2542 39.156 56.919 1.560 1.00 0.00 H +HETATM19197 H2 HOH B2542 -5.527 17.249 -37.425 1.00 0.00 H +HETATM19198 H2 HOH B2542 37.873 56.189 1.897 1.00 0.00 H +HETATM19199 O HOH B2543 -18.569 25.892 -38.833 1.00 0.00 O +HETATM19200 O HOH B2543 45.601 41.435 -3.979 1.00 0.00 O +HETATM19201 H1 HOH B2543 -17.777 25.456 -39.147 1.00 0.00 H +HETATM19202 H1 HOH B2543 46.514 41.598 -4.216 1.00 0.00 H +HETATM19203 H2 HOH B2543 -18.754 25.475 -37.991 1.00 0.00 H +HETATM19204 H2 HOH B2543 45.644 41.069 -3.096 1.00 0.00 H +HETATM19205 O HOH B2544 -8.737 21.465 -39.422 1.00 0.00 O +HETATM19206 O HOH B2544 48.144 49.206 -6.101 1.00 0.00 O +HETATM19207 H1 HOH B2544 -7.917 20.988 -39.299 1.00 0.00 H +HETATM19208 H1 HOH B2544 48.552 48.770 -6.850 1.00 0.00 H +HETATM19209 H2 HOH B2544 -8.908 21.873 -38.572 1.00 0.00 H +HETATM19210 H2 HOH B2544 48.246 48.587 -5.378 1.00 0.00 H +HETATM19211 O HOH B2545 -10.751 24.872 -31.889 1.00 0.00 O +HETATM19212 O HOH B2545 40.694 52.012 5.000 1.00 0.00 O +HETATM19213 H1 HOH B2545 -11.536 25.184 -31.439 1.00 0.00 H +HETATM19214 H1 HOH B2545 41.460 51.530 4.688 1.00 0.00 H +HETATM19215 H2 HOH B2545 -10.871 25.145 -32.798 1.00 0.00 H +HETATM19216 H2 HOH B2545 40.317 52.400 4.210 1.00 0.00 H +HETATM19217 O HOH B2546 -17.637 20.223 -26.233 1.00 0.00 O +HETATM19218 O HOH B2546 40.098 46.805 7.950 1.00 0.00 O +HETATM19219 H1 HOH B2546 -16.701 20.026 -26.271 1.00 0.00 H +HETATM19220 H1 HOH B2546 40.004 46.531 7.037 1.00 0.00 H +HETATM19221 H2 HOH B2546 -18.041 19.412 -25.924 1.00 0.00 H +HETATM19222 H2 HOH B2546 40.088 47.761 7.916 1.00 0.00 H +HETATM19223 O HOH B2547 -15.270 29.544 -21.045 1.00 0.00 O +HETATM19224 O HOH B2547 52.962 41.129 4.227 1.00 0.00 O +HETATM19225 H1 HOH B2547 -14.505 29.210 -21.515 1.00 0.00 H +HETATM19226 H1 HOH B2547 52.774 41.979 4.625 1.00 0.00 H +HETATM19227 H2 HOH B2547 -15.025 30.434 -20.790 1.00 0.00 H +HETATM19228 H2 HOH B2547 52.220 40.578 4.475 1.00 0.00 H +HETATM19229 O HOH B2548 -15.484 30.230 -41.546 1.00 0.00 O +HETATM19230 O HOH B2548 41.714 54.672 -1.702 1.00 0.00 O +HETATM19231 H1 HOH B2548 -16.089 29.592 -41.168 1.00 0.00 H +HETATM19232 H1 HOH B2548 41.095 55.191 -2.215 1.00 0.00 H +HETATM19233 H2 HOH B2548 -15.600 31.016 -41.012 1.00 0.00 H +HETATM19234 H2 HOH B2548 41.624 55.006 -0.809 1.00 0.00 H +HETATM19235 O HOH B2549 -10.928 10.378 -38.020 1.00 0.00 O +HETATM19236 O HOH B2549 49.069 55.987 -4.641 1.00 0.00 O +HETATM19237 H1 HOH B2549 -10.111 10.357 -37.523 1.00 0.00 H +HETATM19238 H1 HOH B2549 49.007 55.755 -5.567 1.00 0.00 H +HETATM19239 H2 HOH B2549 -10.654 10.324 -38.936 1.00 0.00 H +HETATM19240 H2 HOH B2549 48.408 56.668 -4.519 1.00 0.00 H +HETATM19241 O HOH B2550 -16.241 27.136 -33.461 1.00 0.00 O +HETATM19242 O HOH B2550 44.130 43.952 -4.533 1.00 0.00 O +HETATM19243 H1 HOH B2550 -16.260 28.054 -33.734 1.00 0.00 H +HETATM19244 H1 HOH B2550 44.491 44.268 -5.361 1.00 0.00 H +HETATM19245 H2 HOH B2550 -16.375 27.165 -32.514 1.00 0.00 H +HETATM19246 H2 HOH B2550 44.609 43.142 -4.356 1.00 0.00 H +HETATM19247 O HOH B2551 -12.511 18.685 -42.327 1.00 0.00 O +HETATM19248 O HOH B2551 39.800 47.854 -6.587 1.00 0.00 O +HETATM19249 H1 HOH B2551 -12.899 19.516 -42.599 1.00 0.00 H +HETATM19250 H1 HOH B2551 39.228 48.145 -5.877 1.00 0.00 H +HETATM19251 H2 HOH B2551 -11.567 18.840 -42.353 1.00 0.00 H +HETATM19252 H2 HOH B2551 39.951 48.640 -7.112 1.00 0.00 H +HETATM19253 O HOH B2552 -10.317 30.520 -23.280 1.00 0.00 O +HETATM19254 O HOH B2552 43.274 55.403 -12.584 1.00 0.00 O +HETATM19255 H1 HOH B2552 -11.190 30.334 -22.936 1.00 0.00 H +HETATM19256 H1 HOH B2552 43.766 54.720 -12.129 1.00 0.00 H +HETATM19257 H2 HOH B2552 -10.258 29.995 -24.079 1.00 0.00 H +HETATM19258 H2 HOH B2552 43.778 56.203 -12.434 1.00 0.00 H +HETATM19259 O HOH B2553 -15.590 24.641 -32.633 1.00 0.00 O +HETATM19260 O HOH B2553 45.400 42.698 -7.504 1.00 0.00 O +HETATM19261 H1 HOH B2553 -16.473 24.486 -32.296 1.00 0.00 H +HETATM19262 H1 HOH B2553 46.249 42.549 -7.086 1.00 0.00 H +HETATM19263 H2 HOH B2553 -15.642 25.500 -33.053 1.00 0.00 H +HETATM19264 H2 HOH B2553 45.428 42.169 -8.301 1.00 0.00 H +HETATM19265 O HOH B2554 1.404 25.391 -27.550 1.00 0.00 O +HETATM19266 O HOH B2554 44.654 56.213 2.465 1.00 0.00 O +HETATM19267 H1 HOH B2554 2.223 25.266 -28.029 1.00 0.00 H +HETATM19268 H1 HOH B2554 44.357 55.824 3.287 1.00 0.00 H +HETATM19269 H2 HOH B2554 1.459 24.778 -26.817 1.00 0.00 H +HETATM19270 H2 HOH B2554 44.031 55.895 1.811 1.00 0.00 H +HETATM19271 O HOH B2555 -9.640 14.844 -36.409 1.00 0.00 O +HETATM19272 O HOH B2555 48.620 45.893 7.760 1.00 0.00 O +HETATM19273 H1 HOH B2555 -9.084 14.068 -36.478 1.00 0.00 H +HETATM19274 H1 HOH B2555 48.895 46.807 7.689 1.00 0.00 H +HETATM19275 H2 HOH B2555 -9.104 15.483 -35.939 1.00 0.00 H +HETATM19276 H2 HOH B2555 49.083 45.563 8.530 1.00 0.00 H +HETATM19277 O HOH B2556 -9.631 28.188 -14.303 1.00 0.00 O +HETATM19278 O HOH B2556 49.620 49.833 15.951 1.00 0.00 O +HETATM19279 H1 HOH B2556 -9.348 29.063 -14.572 1.00 0.00 H +HETATM19280 H1 HOH B2556 50.347 49.273 16.223 1.00 0.00 H +HETATM19281 H2 HOH B2556 -9.111 27.997 -13.523 1.00 0.00 H +HETATM19282 H2 HOH B2556 49.982 50.368 15.244 1.00 0.00 H +HETATM19283 O HOH B2557 -9.570 25.307 -26.284 1.00 0.00 O +HETATM19284 O HOH B2557 50.635 46.931 14.903 1.00 0.00 O +HETATM19285 H1 HOH B2557 -9.459 26.115 -26.785 1.00 0.00 H +HETATM19286 H1 HOH B2557 50.860 46.856 15.830 1.00 0.00 H +HETATM19287 H2 HOH B2557 -8.699 25.120 -25.934 1.00 0.00 H +HETATM19288 H2 HOH B2557 49.778 46.511 14.829 1.00 0.00 H +HETATM19289 O HOH B2558 -16.644 23.066 -16.377 1.00 0.00 O +HETATM19290 O HOH B2558 41.370 51.364 -0.859 1.00 0.00 O +HETATM19291 H1 HOH B2558 -16.872 22.549 -15.604 1.00 0.00 H +HETATM19292 H1 HOH B2558 41.138 51.583 0.044 1.00 0.00 H +HETATM19293 H2 HOH B2558 -15.946 23.649 -16.080 1.00 0.00 H +HETATM19294 H2 HOH B2558 42.213 51.794 -1.000 1.00 0.00 H +HETATM19295 O HOH B2559 -5.566 28.459 -13.603 1.00 0.00 O +HETATM19296 O HOH B2559 50.975 47.676 0.425 1.00 0.00 O +HETATM19297 H1 HOH B2559 -5.198 27.577 -13.654 1.00 0.00 H +HETATM19298 H1 HOH B2559 51.134 46.956 -0.185 1.00 0.00 H +HETATM19299 H2 HOH B2559 -4.874 29.028 -13.940 1.00 0.00 H +HETATM19300 H2 HOH B2559 51.848 47.942 0.714 1.00 0.00 H +HETATM19301 O HOH B2560 3.081 22.295 -30.494 1.00 0.00 O +HETATM19302 O HOH B2560 38.104 53.247 -1.628 1.00 0.00 O +HETATM19303 H1 HOH B2560 2.596 21.475 -30.407 1.00 0.00 H +HETATM19304 H1 HOH B2560 38.595 53.132 -0.814 1.00 0.00 H +HETATM19305 H2 HOH B2560 3.944 22.031 -30.813 1.00 0.00 H +HETATM19306 H2 HOH B2560 38.021 54.196 -1.725 1.00 0.00 H +HETATM19307 O HOH B2561 -4.568 20.767 -34.326 1.00 0.00 O +HETATM19308 O HOH B2561 39.709 50.786 -2.954 1.00 0.00 O +HETATM19309 H1 HOH B2561 -3.665 21.076 -34.404 1.00 0.00 H +HETATM19310 H1 HOH B2561 38.986 51.397 -2.817 1.00 0.00 H +HETATM19311 H2 HOH B2561 -5.083 21.403 -34.823 1.00 0.00 H +HETATM19312 H2 HOH B2561 40.315 50.966 -2.234 1.00 0.00 H +HETATM19313 O HOH B2562 -10.696 21.854 -34.834 1.00 0.00 O +HETATM19314 O HOH B2562 38.648 55.904 -1.549 1.00 0.00 O +HETATM19315 H1 HOH B2562 -11.414 22.261 -34.348 1.00 0.00 H +HETATM19316 H1 HOH B2562 38.603 55.974 -0.595 1.00 0.00 H +HETATM19317 H2 HOH B2562 -10.981 20.951 -34.971 1.00 0.00 H +HETATM19318 H2 HOH B2562 38.737 56.808 -1.852 1.00 0.00 H +HETATM19319 O HOH B2563 -19.940 9.784 -33.993 1.00 0.00 O +HETATM19320 O HOH B2563 48.202 54.005 3.596 1.00 0.00 O +HETATM19321 H1 HOH B2563 -19.418 10.143 -33.276 1.00 0.00 H +HETATM19322 H1 HOH B2563 48.316 53.559 2.756 1.00 0.00 H +HETATM19323 H2 HOH B2563 -20.664 10.402 -34.096 1.00 0.00 H +HETATM19324 H2 HOH B2563 49.021 54.483 3.727 1.00 0.00 H +HETATM19325 O HOH B2564 -21.174 25.101 -35.150 1.00 0.00 O +HETATM19326 O HOH B2564 51.339 51.877 14.880 1.00 0.00 O +HETATM19327 H1 HOH B2564 -21.772 25.228 -35.886 1.00 0.00 H +HETATM19328 H1 HOH B2564 52.176 51.417 14.953 1.00 0.00 H +HETATM19329 H2 HOH B2564 -21.646 24.521 -34.554 1.00 0.00 H +HETATM19330 H2 HOH B2564 51.541 52.781 15.122 1.00 0.00 H +HETATM19331 O HOH B2565 -10.880 20.062 -27.724 1.00 0.00 O +HETATM19332 O HOH B2565 45.123 55.745 -9.271 1.00 0.00 O +HETATM19333 H1 HOH B2565 -10.254 20.776 -27.604 1.00 0.00 H +HETATM19334 H1 HOH B2565 45.394 55.613 -8.362 1.00 0.00 H +HETATM19335 H2 HOH B2565 -10.361 19.349 -28.099 1.00 0.00 H +HETATM19336 H2 HOH B2565 45.534 56.571 -9.526 1.00 0.00 H +HETATM19337 O HOH B2566 4.430 16.566 -28.028 1.00 0.00 O +HETATM19338 O HOH B2566 43.648 40.865 0.918 1.00 0.00 O +HETATM19339 H1 HOH B2566 4.223 16.154 -28.866 1.00 0.00 H +HETATM19340 H1 HOH B2566 43.815 41.618 0.351 1.00 0.00 H +HETATM19341 H2 HOH B2566 3.606 16.965 -27.747 1.00 0.00 H +HETATM19342 H2 HOH B2566 44.213 41.008 1.679 1.00 0.00 H +HETATM19343 O HOH B2567 -18.021 22.344 -22.343 1.00 0.00 O +HETATM19344 O HOH B2567 41.431 55.892 -8.833 1.00 0.00 O +HETATM19345 H1 HOH B2567 -18.608 22.450 -23.092 1.00 0.00 H +HETATM19346 H1 HOH B2567 42.223 55.456 -9.147 1.00 0.00 H +HETATM19347 H2 HOH B2567 -17.564 23.182 -22.276 1.00 0.00 H +HETATM19348 H2 HOH B2567 41.246 55.475 -7.991 1.00 0.00 H +HETATM19349 O HOH B2568 -22.178 12.247 -28.125 1.00 0.00 O +HETATM19350 O HOH B2568 51.263 51.465 -9.422 1.00 0.00 O +HETATM19351 H1 HOH B2568 -22.386 11.829 -28.961 1.00 0.00 H +HETATM19352 H1 HOH B2568 52.083 50.988 -9.299 1.00 0.00 H +HETATM19353 H2 HOH B2568 -21.613 12.984 -28.360 1.00 0.00 H +HETATM19354 H2 HOH B2568 51.092 51.873 -8.572 1.00 0.00 H +HETATM19355 O HOH B2569 -4.018 11.006 -28.751 1.00 0.00 O +HETATM19356 O HOH B2569 49.249 54.872 -1.889 1.00 0.00 O +HETATM19357 H1 HOH B2569 -3.127 10.879 -29.077 1.00 0.00 H +HETATM19358 H1 HOH B2569 48.464 55.184 -1.439 1.00 0.00 H +HETATM19359 H2 HOH B2569 -4.044 11.923 -28.476 1.00 0.00 H +HETATM19360 H2 HOH B2569 49.129 55.145 -2.798 1.00 0.00 H +HETATM19361 O HOH B2570 -11.419 28.005 -38.434 1.00 0.00 O +HETATM19362 O HOH B2570 42.363 50.223 3.767 1.00 0.00 O +HETATM19363 H1 HOH B2570 -11.546 28.292 -37.530 1.00 0.00 H +HETATM19364 H1 HOH B2570 43.299 50.026 3.729 1.00 0.00 H +HETATM19365 H2 HOH B2570 -10.486 28.141 -38.600 1.00 0.00 H +HETATM19366 H2 HOH B2570 41.959 49.412 4.076 1.00 0.00 H +HETATM19367 O HOH B2571 -13.164 23.045 -33.514 1.00 0.00 O +HETATM19368 O HOH B2571 49.072 40.378 -8.020 1.00 0.00 O +HETATM19369 H1 HOH B2571 -12.879 23.000 -32.602 1.00 0.00 H +HETATM19370 H1 HOH B2571 49.889 40.357 -7.523 1.00 0.00 H +HETATM19371 H2 HOH B2571 -13.903 23.653 -33.505 1.00 0.00 H +HETATM19372 H2 HOH B2571 49.346 40.324 -8.936 1.00 0.00 H +HETATM19373 O HOH B2572 -19.083 26.411 -41.901 1.00 0.00 O +HETATM19374 O HOH B2572 43.759 57.136 -3.461 1.00 0.00 O +HETATM19375 H1 HOH B2572 -18.174 26.215 -41.672 1.00 0.00 H +HETATM19376 H1 HOH B2572 43.740 58.054 -3.734 1.00 0.00 H +HETATM19377 H2 HOH B2572 -19.277 25.825 -42.632 1.00 0.00 H +HETATM19378 H2 HOH B2572 43.625 57.165 -2.514 1.00 0.00 H +HETATM19379 O HOH B2573 -18.411 11.110 -32.306 1.00 0.00 O +HETATM19380 O HOH B2573 47.489 48.685 -12.327 1.00 0.00 O +HETATM19381 H1 HOH B2573 -17.663 11.705 -32.262 1.00 0.00 H +HETATM19382 H1 HOH B2573 47.101 49.516 -12.599 1.00 0.00 H +HETATM19383 H2 HOH B2573 -19.170 11.664 -32.122 1.00 0.00 H +HETATM19384 H2 HOH B2573 48.433 48.840 -12.353 1.00 0.00 H +HETATM19385 O HOH B2574 -10.335 19.116 -33.113 1.00 0.00 O +HETATM19386 O HOH B2574 44.410 54.641 -2.633 1.00 0.00 O +HETATM19387 H1 HOH B2574 -11.286 19.042 -33.195 1.00 0.00 H +HETATM19388 H1 HOH B2574 43.527 54.486 -2.296 1.00 0.00 H +HETATM19389 H2 HOH B2574 -9.995 18.333 -33.547 1.00 0.00 H +HETATM19390 H2 HOH B2574 44.358 55.500 -3.053 1.00 0.00 H +HETATM19391 O HOH B2575 -10.531 25.807 -23.230 1.00 0.00 O +HETATM19392 O HOH B2575 50.360 44.844 -6.409 1.00 0.00 O +HETATM19393 H1 HOH B2575 -10.989 25.420 -23.976 1.00 0.00 H +HETATM19394 H1 HOH B2575 50.916 44.068 -6.478 1.00 0.00 H +HETATM19395 H2 HOH B2575 -10.219 26.653 -23.554 1.00 0.00 H +HETATM19396 H2 HOH B2575 50.896 45.483 -5.939 1.00 0.00 H +HETATM19397 O HOH B2576 -6.446 23.709 -29.005 1.00 0.00 O +HETATM19398 O HOH B2576 50.430 55.307 3.716 1.00 0.00 O +HETATM19399 H1 HOH B2576 -7.399 23.729 -28.925 1.00 0.00 H +HETATM19400 H1 HOH B2576 50.541 56.115 3.215 1.00 0.00 H +HETATM19401 H2 HOH B2576 -6.127 23.958 -28.137 1.00 0.00 H +HETATM19402 H2 HOH B2576 51.301 55.120 4.066 1.00 0.00 H +HETATM19403 O HOH B2577 -6.408 14.592 -42.811 1.00 0.00 O +HETATM19404 O HOH B2577 43.356 53.066 13.623 1.00 0.00 O +HETATM19405 H1 HOH B2577 -7.320 14.860 -42.695 1.00 0.00 H +HETATM19406 H1 HOH B2577 43.128 52.549 14.396 1.00 0.00 H +HETATM19407 H2 HOH B2577 -6.174 14.173 -41.982 1.00 0.00 H +HETATM19408 H2 HOH B2577 44.054 53.649 13.920 1.00 0.00 H +HETATM19409 O HOH B2578 -18.290 21.570 -40.019 1.00 0.00 O +HETATM19410 O HOH B2578 49.304 51.854 -4.834 1.00 0.00 O +HETATM19411 H1 HOH B2578 -19.110 22.063 -40.056 1.00 0.00 H +HETATM19412 H1 HOH B2578 48.586 52.261 -4.348 1.00 0.00 H +HETATM19413 H2 HOH B2578 -17.652 22.192 -39.670 1.00 0.00 H +HETATM19414 H2 HOH B2578 49.019 50.951 -4.971 1.00 0.00 H +HETATM19415 O HOH B2579 -3.587 21.774 -25.544 1.00 0.00 O +HETATM19416 O HOH B2579 38.826 55.101 -5.150 1.00 0.00 O +HETATM19417 H1 HOH B2579 -3.041 21.061 -25.875 1.00 0.00 H +HETATM19418 H1 HOH B2579 38.228 55.228 -5.886 1.00 0.00 H +HETATM19419 H2 HOH B2579 -3.461 22.485 -26.173 1.00 0.00 H +HETATM19420 H2 HOH B2579 38.354 54.521 -4.554 1.00 0.00 H +HETATM19421 O HOH B2580 -8.276 20.561 -33.563 1.00 0.00 O +HETATM19422 O HOH B2580 49.120 50.062 2.276 1.00 0.00 O +HETATM19423 H1 HOH B2580 -9.065 20.172 -33.186 1.00 0.00 H +HETATM19424 H1 HOH B2580 49.746 50.776 2.396 1.00 0.00 H +HETATM19425 H2 HOH B2580 -8.039 19.976 -34.282 1.00 0.00 H +HETATM19426 H2 HOH B2580 49.639 49.349 1.901 1.00 0.00 H +HETATM19427 O HOH B2581 -12.492 21.755 -40.005 1.00 0.00 O +HETATM19428 O HOH B2581 41.979 52.344 7.657 1.00 0.00 O +HETATM19429 H1 HOH B2581 -12.776 21.777 -39.092 1.00 0.00 H +HETATM19430 H1 HOH B2581 41.392 52.450 6.908 1.00 0.00 H +HETATM19431 H2 HOH B2581 -12.088 20.894 -40.111 1.00 0.00 H +HETATM19432 H2 HOH B2581 42.436 53.182 7.724 1.00 0.00 H +HETATM19433 O HOH B2582 -13.769 27.991 -30.827 1.00 0.00 O +HETATM19434 O HOH B2582 46.836 53.045 -3.514 1.00 0.00 O +HETATM19435 H1 HOH B2582 -14.701 27.828 -30.684 1.00 0.00 H +HETATM19436 H1 HOH B2582 47.121 53.000 -2.602 1.00 0.00 H +HETATM19437 H2 HOH B2582 -13.688 28.945 -30.822 1.00 0.00 H +HETATM19438 H2 HOH B2582 46.097 53.653 -3.505 1.00 0.00 H +HETATM19439 O HOH B2583 -7.570 30.381 -27.176 1.00 0.00 O +HETATM19440 O HOH B2583 40.917 56.411 -11.901 1.00 0.00 O +HETATM19441 H1 HOH B2583 -6.831 29.787 -27.307 1.00 0.00 H +HETATM19442 H1 HOH B2583 41.826 56.215 -11.672 1.00 0.00 H +HETATM19443 H2 HOH B2583 -7.652 30.850 -28.007 1.00 0.00 H +HETATM19444 H2 HOH B2583 40.723 55.825 -12.632 1.00 0.00 H +HETATM19445 O HOH B2584 -17.990 13.692 -36.867 1.00 0.00 O +HETATM19446 O HOH B2584 41.589 41.110 -2.306 1.00 0.00 O +HETATM19447 H1 HOH B2584 -17.548 13.975 -36.067 1.00 0.00 H +HETATM19448 H1 HOH B2584 42.337 41.705 -2.262 1.00 0.00 H +HETATM19449 H2 HOH B2584 -17.595 14.222 -37.560 1.00 0.00 H +HETATM19450 H2 HOH B2584 40.830 41.664 -2.122 1.00 0.00 H +HETATM19451 O HOH B2585 -6.550 20.485 -18.431 1.00 0.00 O +HETATM19452 O HOH B2585 49.665 49.116 -3.113 1.00 0.00 O +HETATM19453 H1 HOH B2585 -7.321 20.022 -18.759 1.00 0.00 H +HETATM19454 H1 HOH B2585 48.714 49.042 -3.195 1.00 0.00 H +HETATM19455 H2 HOH B2585 -5.813 20.069 -18.877 1.00 0.00 H +HETATM19456 H2 HOH B2585 50.005 48.333 -3.547 1.00 0.00 H +HETATM19457 O HOH B2586 -3.379 26.631 -41.659 1.00 0.00 O +HETATM19458 O HOH B2586 49.469 55.807 6.770 1.00 0.00 O +HETATM19459 H1 HOH B2586 -3.022 27.505 -41.818 1.00 0.00 H +HETATM19460 H1 HOH B2586 49.011 55.420 6.024 1.00 0.00 H +HETATM19461 H2 HOH B2586 -3.967 26.744 -40.913 1.00 0.00 H +HETATM19462 H2 HOH B2586 49.781 56.653 6.446 1.00 0.00 H +HETATM19463 O HOH B2587 2.781 22.901 -26.615 1.00 0.00 O +HETATM19464 O HOH B2587 41.710 51.570 -10.019 1.00 0.00 O +HETATM19465 H1 HOH B2587 3.129 22.315 -25.943 1.00 0.00 H +HETATM19466 H1 HOH B2587 40.890 52.063 -10.056 1.00 0.00 H +HETATM19467 H2 HOH B2587 2.099 22.389 -27.050 1.00 0.00 H +HETATM19468 H2 HOH B2587 42.348 52.192 -9.670 1.00 0.00 H +HETATM19469 O HOH B2588 4.110 20.749 -33.504 1.00 0.00 O +HETATM19470 O HOH B2588 51.724 50.561 -3.563 1.00 0.00 O +HETATM19471 H1 HOH B2588 4.524 20.989 -32.675 1.00 0.00 H +HETATM19472 H1 HOH B2588 50.935 50.172 -3.186 1.00 0.00 H +HETATM19473 H2 HOH B2588 4.530 21.312 -34.154 1.00 0.00 H +HETATM19474 H2 HOH B2588 51.961 49.976 -4.282 1.00 0.00 H +HETATM19475 O HOH B2589 -9.473 36.383 -34.278 1.00 0.00 O +HETATM19476 O HOH B2589 47.508 51.755 -10.005 1.00 0.00 O +HETATM19477 H1 HOH B2589 -9.536 36.639 -33.357 1.00 0.00 H +HETATM19478 H1 HOH B2589 47.224 51.777 -9.092 1.00 0.00 H +HETATM19479 H2 HOH B2589 -9.525 35.427 -34.265 1.00 0.00 H +HETATM19480 H2 HOH B2589 47.912 50.894 -10.111 1.00 0.00 H +HETATM19481 O HOH B2590 -17.940 19.055 -33.477 1.00 0.00 O +HETATM19482 O HOH B2590 42.010 43.692 -6.867 1.00 0.00 O +HETATM19483 H1 HOH B2590 -18.718 19.610 -33.534 1.00 0.00 H +HETATM19484 H1 HOH B2590 42.452 43.975 -6.067 1.00 0.00 H +HETATM19485 H2 HOH B2590 -18.179 18.257 -33.949 1.00 0.00 H +HETATM19486 H2 HOH B2590 42.405 44.222 -7.560 1.00 0.00 H +HETATM19487 O HOH B2591 -6.398 20.010 -38.805 1.00 0.00 O +HETATM19488 O HOH B2591 42.060 49.055 -3.477 1.00 0.00 O +HETATM19489 H1 HOH B2591 -5.808 20.754 -38.680 1.00 0.00 H +HETATM19490 H1 HOH B2591 41.282 49.610 -3.534 1.00 0.00 H +HETATM19491 H2 HOH B2591 -6.146 19.387 -38.124 1.00 0.00 H +HETATM19492 H2 HOH B2591 41.821 48.257 -3.949 1.00 0.00 H +HETATM19493 O HOH B2592 -9.808 21.146 -30.640 1.00 0.00 O +HETATM19494 O HOH B2592 50.192 51.146 -0.640 1.00 0.00 O +HETATM19495 H1 HOH B2592 -9.059 21.736 -30.729 1.00 0.00 H +HETATM19496 H1 HOH B2592 50.941 51.736 -0.729 1.00 0.00 H +HETATM19497 H2 HOH B2592 -9.530 20.339 -31.074 1.00 0.00 H +HETATM19498 H2 HOH B2592 50.470 50.339 -1.074 1.00 0.00 H +HETATM19499 O HOH B2593 -18.477 29.163 -32.648 1.00 0.00 O +HETATM19500 O HOH B2593 46.161 44.651 -2.060 1.00 0.00 O +HETATM19501 H1 HOH B2593 -19.140 29.408 -32.003 1.00 0.00 H +HETATM19502 H1 HOH B2593 46.075 45.322 -2.738 1.00 0.00 H +HETATM19503 H2 HOH B2593 -18.949 28.627 -33.285 1.00 0.00 H +HETATM19504 H2 HOH B2593 47.008 44.829 -1.652 1.00 0.00 H +HETATM19505 O HOH B2594 -13.839 14.651 -32.060 1.00 0.00 O +HETATM19506 O HOH B2594 43.630 53.615 -8.858 1.00 0.00 O +HETATM19507 H1 HOH B2594 -13.925 15.322 -32.738 1.00 0.00 H +HETATM19508 H1 HOH B2594 44.312 54.229 -9.129 1.00 0.00 H +HETATM19509 H2 HOH B2594 -12.992 14.829 -31.652 1.00 0.00 H +HETATM19510 H2 HOH B2594 43.554 53.742 -7.912 1.00 0.00 H +HETATM19511 O HOH B2595 -15.999 33.278 -29.959 1.00 0.00 O +HETATM19512 O HOH B2595 45.278 51.656 -5.269 1.00 0.00 O +HETATM19513 H1 HOH B2595 -15.208 33.748 -30.223 1.00 0.00 H +HETATM19514 H1 HOH B2595 46.032 52.092 -4.872 1.00 0.00 H +HETATM19515 H2 HOH B2595 -16.718 33.812 -30.296 1.00 0.00 H +HETATM19516 H2 HOH B2595 44.906 51.128 -4.563 1.00 0.00 H +HETATM19517 O HOH B2596 -16.370 23.615 -38.858 1.00 0.00 O +HETATM19518 O HOH B2596 52.035 43.443 5.903 1.00 0.00 O +HETATM19519 H1 HOH B2596 -15.688 24.229 -39.129 1.00 0.00 H +HETATM19520 H1 HOH B2596 52.738 44.093 5.900 1.00 0.00 H +HETATM19521 H2 HOH B2596 -16.446 23.742 -37.912 1.00 0.00 H +HETATM19522 H2 HOH B2596 51.825 43.321 6.829 1.00 0.00 H +HETATM19523 O HOH B2597 -15.780 29.822 -31.488 1.00 0.00 O +HETATM19524 O HOH B2597 47.273 47.941 10.462 1.00 0.00 O +HETATM19525 H1 HOH B2597 -16.680 29.497 -31.523 1.00 0.00 H +HETATM19526 H1 HOH B2597 47.548 47.308 11.126 1.00 0.00 H +HETATM19527 H2 HOH B2597 -15.871 30.769 -31.380 1.00 0.00 H +HETATM19528 H2 HOH B2597 47.559 48.787 10.806 1.00 0.00 H +HETATM19529 O HOH B2598 -15.866 39.364 -38.425 1.00 0.00 O +HETATM19530 O HOH B2598 43.452 49.519 -11.243 1.00 0.00 O +HETATM19531 H1 HOH B2598 -15.112 39.630 -38.952 1.00 0.00 H +HETATM19532 H1 HOH B2598 44.327 49.209 -11.011 1.00 0.00 H +HETATM19533 H2 HOH B2598 -15.710 39.760 -37.568 1.00 0.00 H +HETATM19534 H2 HOH B2598 42.998 49.608 -10.405 1.00 0.00 H +HETATM19535 O HOH B2599 -20.334 37.070 -33.192 1.00 0.00 O +HETATM19536 O HOH B2599 43.095 49.368 13.344 1.00 0.00 O +HETATM19537 H1 HOH B2599 -19.399 36.862 -33.190 1.00 0.00 H +HETATM19538 H1 HOH B2599 42.707 49.965 13.984 1.00 0.00 H +HETATM19539 H2 HOH B2599 -20.372 38.001 -33.410 1.00 0.00 H +HETATM19540 H2 HOH B2599 43.497 49.942 12.693 1.00 0.00 H +HETATM19541 O HOH B2600 -6.515 15.611 -36.825 1.00 0.00 O +HETATM19542 O HOH B2600 49.116 48.174 4.637 1.00 0.00 O +HETATM19543 H1 HOH B2600 -5.598 15.426 -37.027 1.00 0.00 H +HETATM19544 H1 HOH B2600 48.200 48.287 4.893 1.00 0.00 H +HETATM19545 H2 HOH B2600 -7.004 15.221 -37.549 1.00 0.00 H +HETATM19546 H2 HOH B2600 49.346 48.994 4.200 1.00 0.00 H +HETATM19547 O HOH B2601 0.449 17.244 -34.535 1.00 0.00 O +HETATM19548 O HOH B2601 41.020 49.651 8.399 1.00 0.00 O +HETATM19549 H1 HOH B2601 0.559 16.545 -35.180 1.00 0.00 H +HETATM19550 H1 HOH B2601 40.116 49.898 8.593 1.00 0.00 H +HETATM19551 H2 HOH B2601 1.127 17.882 -34.755 1.00 0.00 H +HETATM19552 H2 HOH B2601 41.510 50.471 8.454 1.00 0.00 H +HETATM19553 O HOH B2602 -14.722 21.656 -35.269 1.00 0.00 O +HETATM19554 O HOH B2602 51.327 53.460 8.364 1.00 0.00 O +HETATM19555 H1 HOH B2602 -13.968 22.092 -34.872 1.00 0.00 H +HETATM19556 H1 HOH B2602 50.557 54.026 8.308 1.00 0.00 H +HETATM19557 H2 HOH B2602 -15.094 21.128 -34.563 1.00 0.00 H +HETATM19558 H2 HOH B2602 51.373 53.208 9.286 1.00 0.00 H +HETATM19559 O HOH B2603 -6.531 21.147 -22.072 1.00 0.00 O +HETATM19560 O HOH B2603 41.004 45.665 -8.605 1.00 0.00 O +HETATM19561 H1 HOH B2603 -6.794 20.311 -21.688 1.00 0.00 H +HETATM19562 H1 HOH B2603 41.566 46.407 -8.828 1.00 0.00 H +HETATM19563 H2 HOH B2603 -7.348 21.637 -22.165 1.00 0.00 H +HETATM19564 H2 HOH B2603 40.755 45.818 -7.693 1.00 0.00 H +HETATM19565 O HOH B2604 -7.965 13.443 -24.097 1.00 0.00 O +HETATM19566 O HOH B2604 51.827 52.598 11.182 1.00 0.00 O +HETATM19567 H1 HOH B2604 -7.262 14.093 -24.100 1.00 0.00 H +HETATM19568 H1 HOH B2604 52.580 52.195 11.614 1.00 0.00 H +HETATM19569 H2 HOH B2604 -8.175 13.321 -23.171 1.00 0.00 H +HETATM19570 H2 HOH B2604 51.136 51.937 11.238 1.00 0.00 H +HETATM19571 O HOH B2605 -12.727 17.941 -19.538 1.00 0.00 O +HETATM19572 O HOH B2605 50.604 54.979 10.810 1.00 0.00 O +HETATM19573 H1 HOH B2605 -12.452 17.308 -18.874 1.00 0.00 H +HETATM19574 H1 HOH B2605 51.259 55.533 10.385 1.00 0.00 H +HETATM19575 H2 HOH B2605 -12.441 18.787 -19.194 1.00 0.00 H +HETATM19576 H2 HOH B2605 51.115 54.312 11.268 1.00 0.00 H +HETATM19577 O HOH B2606 -6.033 18.450 -26.129 1.00 0.00 O +HETATM19578 O HOH B2606 52.687 44.105 -9.451 1.00 0.00 O +HETATM19579 H1 HOH B2606 -6.177 19.265 -25.648 1.00 0.00 H +HETATM19580 H1 HOH B2606 52.951 43.242 -9.132 1.00 0.00 H +HETATM19581 H2 HOH B2606 -5.117 18.230 -25.960 1.00 0.00 H +HETATM19582 H2 HOH B2606 51.961 43.927 -10.050 1.00 0.00 H +HETATM19583 O HOH B2607 -16.548 19.519 -41.243 1.00 0.00 O +HETATM19584 O HOH B2607 47.771 52.864 10.336 1.00 0.00 O +HETATM19585 H1 HOH B2607 -15.673 19.209 -41.011 1.00 0.00 H +HETATM19586 H1 HOH B2607 48.424 52.971 9.644 1.00 0.00 H +HETATM19587 H2 HOH B2607 -17.002 19.608 -40.405 1.00 0.00 H +HETATM19588 H2 HOH B2607 47.456 53.751 10.508 1.00 0.00 H +HETATM19589 O HOH B2608 -16.905 19.368 -16.656 1.00 0.00 O +HETATM19590 O HOH B2608 44.928 44.563 3.534 1.00 0.00 O +HETATM19591 H1 HOH B2608 -17.293 19.965 -16.016 1.00 0.00 H +HETATM19592 H1 HOH B2608 44.106 44.580 3.044 1.00 0.00 H +HETATM19593 H2 HOH B2608 -16.503 19.942 -17.307 1.00 0.00 H +HETATM19594 H2 HOH B2608 44.659 44.524 4.452 1.00 0.00 H +HETATM19595 O HOH B2609 -10.884 18.174 -25.363 1.00 0.00 O +HETATM19596 O HOH B2609 45.913 49.701 -0.547 1.00 0.00 O +HETATM19597 H1 HOH B2609 -11.800 18.287 -25.107 1.00 0.00 H +HETATM19598 H1 HOH B2609 46.469 48.929 -0.655 1.00 0.00 H +HETATM19599 H2 HOH B2609 -10.654 18.994 -25.800 1.00 0.00 H +HETATM19600 H2 HOH B2609 45.811 49.792 0.401 1.00 0.00 H +HETATM19601 O HOH B2610 2.761 23.304 -36.569 1.00 0.00 O +HETATM19602 O HOH B2610 47.148 50.469 11.488 1.00 0.00 O +HETATM19603 H1 HOH B2610 1.841 23.538 -36.691 1.00 0.00 H +HETATM19604 H1 HOH B2610 47.403 51.302 11.090 1.00 0.00 H +HETATM19605 H2 HOH B2610 3.159 24.088 -36.191 1.00 0.00 H +HETATM19606 H2 HOH B2610 46.382 50.189 10.987 1.00 0.00 H +HETATM19607 O HOH B2611 -18.980 19.651 -21.601 1.00 0.00 O +HETATM19608 O HOH B2611 48.460 45.910 12.711 1.00 0.00 O +HETATM19609 H1 HOH B2611 -19.884 19.898 -21.407 1.00 0.00 H +HETATM19610 H1 HOH B2611 47.850 46.614 12.929 1.00 0.00 H +HETATM19611 H2 HOH B2611 -18.490 20.471 -21.546 1.00 0.00 H +HETATM19612 H2 HOH B2611 47.918 45.246 12.285 1.00 0.00 H +HETATM19613 O HOH B2612 -8.673 23.460 -21.636 1.00 0.00 O +HETATM19614 O HOH B2612 38.671 52.687 12.464 1.00 0.00 O +HETATM19615 H1 HOH B2612 -9.443 24.026 -21.692 1.00 0.00 H +HETATM19616 H1 HOH B2612 39.163 52.539 11.657 1.00 0.00 H +HETATM19617 H2 HOH B2612 -8.627 23.208 -20.714 1.00 0.00 H +HETATM19618 H2 HOH B2612 38.360 51.818 12.719 1.00 0.00 H +HETATM19619 O HOH B2613 -18.996 15.665 -38.605 1.00 0.00 O +HETATM19620 O HOH B2613 41.292 47.989 5.107 1.00 0.00 O +HETATM19621 H1 HOH B2613 -18.434 16.407 -38.828 1.00 0.00 H +HETATM19622 H1 HOH B2613 41.891 47.693 5.793 1.00 0.00 H +HETATM19623 H2 HOH B2613 -19.245 15.818 -37.693 1.00 0.00 H +HETATM19624 H2 HOH B2613 40.817 47.200 4.847 1.00 0.00 H +HETATM19625 O HOH B2614 -2.872 30.705 -21.482 1.00 0.00 O +HETATM19626 O HOH B2614 41.539 46.078 10.031 1.00 0.00 O +HETATM19627 H1 HOH B2614 -2.842 31.659 -21.556 1.00 0.00 H +HETATM19628 H1 HOH B2614 41.492 45.122 10.016 1.00 0.00 H +HETATM19629 H2 HOH B2614 -3.155 30.407 -22.346 1.00 0.00 H +HETATM19630 H2 HOH B2614 40.886 46.361 9.392 1.00 0.00 H +HETATM19631 O HOH B2615 -8.173 22.598 -18.818 1.00 0.00 O +HETATM19632 O HOH B2615 39.183 52.596 -9.870 1.00 0.00 O +HETATM19633 H1 HOH B2615 -7.420 22.195 -18.386 1.00 0.00 H +HETATM19634 H1 HOH B2615 38.350 52.228 -9.573 1.00 0.00 H +HETATM19635 H2 HOH B2615 -8.864 21.937 -18.762 1.00 0.00 H +HETATM19636 H2 HOH B2615 39.090 53.539 -9.734 1.00 0.00 H +HETATM19637 O HOH B2616 -4.064 22.496 -21.625 1.00 0.00 O +HETATM19638 O HOH B2616 47.708 42.102 12.510 1.00 0.00 O +HETATM19639 H1 HOH B2616 -4.806 22.521 -21.022 1.00 0.00 H +HETATM19640 H1 HOH B2616 47.523 42.156 13.447 1.00 0.00 H +HETATM19641 H2 HOH B2616 -4.338 23.037 -22.366 1.00 0.00 H +HETATM19642 H2 HOH B2616 47.303 42.886 12.139 1.00 0.00 H +HETATM19643 O HOH B2617 -0.785 21.090 -39.804 1.00 0.00 O +HETATM19644 O HOH B2617 39.101 49.417 14.002 1.00 0.00 O +HETATM19645 H1 HOH B2617 -1.677 21.436 -39.822 1.00 0.00 H +HETATM19646 H1 HOH B2617 39.337 48.531 13.728 1.00 0.00 H +HETATM19647 H2 HOH B2617 -0.260 21.758 -40.245 1.00 0.00 H +HETATM19648 H2 HOH B2617 39.726 49.629 14.695 1.00 0.00 H +HETATM19649 O HOH B2618 -16.492 35.842 -19.434 1.00 0.00 O +HETATM19650 O HOH B2618 45.918 56.736 13.091 1.00 0.00 O +HETATM19651 H1 HOH B2618 -15.843 36.044 -20.108 1.00 0.00 H +HETATM19652 H1 HOH B2618 46.241 56.198 12.367 1.00 0.00 H +HETATM19653 H2 HOH B2618 -17.299 35.675 -19.921 1.00 0.00 H +HETATM19654 H2 HOH B2618 46.163 57.630 12.853 1.00 0.00 H +HETATM19655 O HOH B2619 -5.955 24.585 -22.419 1.00 0.00 O +HETATM19656 O HOH B2619 41.324 46.375 14.820 1.00 0.00 O +HETATM19657 H1 HOH B2619 -5.532 25.006 -21.670 1.00 0.00 H +HETATM19658 H1 HOH B2619 41.901 46.598 14.090 1.00 0.00 H +HETATM19659 H2 HOH B2619 -6.847 24.406 -22.121 1.00 0.00 H +HETATM19660 H2 HOH B2619 41.858 46.521 15.601 1.00 0.00 H +HETATM19661 O HOH B2620 -9.396 24.979 -19.190 1.00 0.00 O +HETATM19662 O HOH B2620 44.651 49.914 10.258 1.00 0.00 O +HETATM19663 H1 HOH B2620 -8.741 25.533 -19.615 1.00 0.00 H +HETATM19664 H1 HOH B2620 43.993 50.507 10.621 1.00 0.00 H +HETATM19665 H2 HOH B2620 -8.885 24.312 -18.732 1.00 0.00 H +HETATM19666 H2 HOH B2620 44.165 49.118 10.042 1.00 0.00 H +HETATM19667 O HOH B2621 -4.245 27.228 -25.888 1.00 0.00 O +HETATM19668 O HOH B2621 38.264 49.002 -0.490 1.00 0.00 O +HETATM19669 H1 HOH B2621 -3.515 27.831 -26.027 1.00 0.00 H +HETATM19670 H1 HOH B2621 37.753 49.623 0.028 1.00 0.00 H +HETATM19671 H2 HOH B2621 -4.107 26.883 -25.006 1.00 0.00 H +HETATM19672 H2 HOH B2621 37.612 48.421 -0.880 1.00 0.00 H +HETATM19673 O HOH B2622 -6.649 18.829 -28.614 1.00 0.00 O +HETATM19674 O HOH B2622 45.748 41.577 -9.733 1.00 0.00 O +HETATM19675 H1 HOH B2622 -6.164 19.654 -28.612 1.00 0.00 H +HETATM19676 H1 HOH B2622 45.198 41.648 -10.514 1.00 0.00 H +HETATM19677 H2 HOH B2622 -6.609 18.525 -27.707 1.00 0.00 H +HETATM19678 H2 HOH B2622 46.602 41.908 -10.011 1.00 0.00 H +HETATM19679 O HOH B2623 -7.313 14.105 -39.451 1.00 0.00 O +HETATM19680 O HOH B2623 42.783 46.954 12.396 1.00 0.00 O +HETATM19681 H1 HOH B2623 -7.049 13.242 -39.132 1.00 0.00 H +HETATM19682 H1 HOH B2623 42.302 46.840 11.577 1.00 0.00 H +HETATM19683 H2 HOH B2623 -8.039 13.927 -40.050 1.00 0.00 H +HETATM19684 H2 HOH B2623 42.902 47.900 12.475 1.00 0.00 H +HETATM19685 O HOH B2624 -12.229 22.864 -19.664 1.00 0.00 O +HETATM19686 O HOH B2624 49.939 50.634 11.855 1.00 0.00 O +HETATM19687 H1 HOH B2624 -11.576 22.971 -20.356 1.00 0.00 H +HETATM19688 H1 HOH B2624 49.101 50.500 11.413 1.00 0.00 H +HETATM19689 H2 HOH B2624 -12.544 23.751 -19.492 1.00 0.00 H +HETATM19690 H2 HOH B2624 50.238 49.752 12.075 1.00 0.00 H +HETATM19691 O HOH B2625 -15.072 14.563 -26.466 1.00 0.00 O +HETATM19692 O HOH B2625 40.785 51.283 1.973 1.00 0.00 O +HETATM19693 H1 HOH B2625 -15.894 14.580 -26.956 1.00 0.00 H +HETATM19694 H1 HOH B2625 40.021 50.863 2.367 1.00 0.00 H +HETATM19695 H2 HOH B2625 -15.341 14.524 -25.548 1.00 0.00 H +HETATM19696 H2 HOH B2625 41.535 50.837 2.368 1.00 0.00 H +HETATM19697 O HOH B2626 -14.087 19.701 -30.547 1.00 0.00 O +HETATM19698 O HOH B2626 47.051 41.228 9.219 1.00 0.00 O +HETATM19699 H1 HOH B2626 -13.531 18.929 -30.655 1.00 0.00 H +HETATM19700 H1 HOH B2626 47.426 41.109 10.092 1.00 0.00 H +HETATM19701 H2 HOH B2626 -14.189 19.792 -29.599 1.00 0.00 H +HETATM19702 H2 HOH B2626 47.801 41.434 8.661 1.00 0.00 H +HETATM19703 O HOH B2627 -12.852 20.469 -18.512 1.00 0.00 O +HETATM19704 O HOH B2627 40.002 41.849 9.447 1.00 0.00 O +HETATM19705 H1 HOH B2627 -12.597 21.302 -18.910 1.00 0.00 H +HETATM19706 H1 HOH B2627 40.673 42.401 9.850 1.00 0.00 H +HETATM19707 H2 HOH B2627 -13.618 20.189 -19.013 1.00 0.00 H +HETATM19708 H2 HOH B2627 39.382 42.468 9.063 1.00 0.00 H +HETATM19709 O HOH B2628 4.459 17.086 -40.857 1.00 0.00 O +HETATM19710 O HOH B2628 43.430 56.358 -6.081 1.00 0.00 O +HETATM19711 H1 HOH B2628 4.498 16.792 -39.947 1.00 0.00 H +HETATM19712 H1 HOH B2628 43.243 55.428 -5.956 1.00 0.00 H +HETATM19713 H2 HOH B2628 5.168 16.611 -41.292 1.00 0.00 H +HETATM19714 H2 HOH B2628 43.461 56.719 -5.195 1.00 0.00 H +HETATM19715 O HOH B2629 -11.540 15.910 -17.289 1.00 0.00 O +HETATM19716 O HOH B2629 45.174 54.659 14.846 1.00 0.00 O +HETATM19717 H1 HOH B2629 -12.150 16.614 -17.071 1.00 0.00 H +HETATM19718 H1 HOH B2629 45.597 55.424 14.455 1.00 0.00 H +HETATM19719 H2 HOH B2629 -12.082 15.246 -17.715 1.00 0.00 H +HETATM19720 H2 HOH B2629 44.688 55.009 15.593 1.00 0.00 H +HETATM19721 O HOH B2630 -2.298 19.201 -13.661 1.00 0.00 O +HETATM19722 O HOH B2630 37.403 40.440 15.791 1.00 0.00 O +HETATM19723 H1 HOH B2630 -1.412 18.841 -13.714 1.00 0.00 H +HETATM19724 H1 HOH B2630 38.203 40.886 16.069 1.00 0.00 H +HETATM19725 H2 HOH B2630 -2.872 18.446 -13.786 1.00 0.00 H +HETATM19726 H2 HOH B2630 36.736 41.127 15.783 1.00 0.00 H +HETATM19727 O HOH B2631 -6.535 15.615 -24.793 1.00 0.00 O +HETATM19728 O HOH B2631 48.359 52.028 5.813 1.00 0.00 O +HETATM19729 H1 HOH B2631 -5.632 15.434 -25.056 1.00 0.00 H +HETATM19730 H1 HOH B2631 47.857 51.238 5.616 1.00 0.00 H +HETATM19731 H2 HOH B2631 -6.586 16.570 -24.750 1.00 0.00 H +HETATM19732 H2 HOH B2631 48.280 52.565 5.024 1.00 0.00 H +HETATM19733 O HOH B2632 -8.476 29.221 -18.279 1.00 0.00 O +HETATM19734 O HOH B2632 46.440 44.324 11.561 1.00 0.00 O +HETATM19735 H1 HOH B2632 -8.784 28.652 -17.574 1.00 0.00 H +HETATM19736 H1 HOH B2632 45.541 44.387 11.884 1.00 0.00 H +HETATM19737 H2 HOH B2632 -7.522 29.204 -18.202 1.00 0.00 H +HETATM19738 H2 HOH B2632 46.350 44.278 10.609 1.00 0.00 H +HETATM19739 O HOH B2633 -12.062 27.652 -24.670 1.00 0.00 O +HETATM19740 O HOH B2633 43.787 51.222 16.372 1.00 0.00 O +HETATM19741 H1 HOH B2633 -12.772 27.601 -25.310 1.00 0.00 H +HETATM19742 H1 HOH B2633 44.735 51.352 16.380 1.00 0.00 H +HETATM19743 H2 HOH B2633 -11.412 28.224 -25.078 1.00 0.00 H +HETATM19744 H2 HOH B2633 43.618 50.636 17.110 1.00 0.00 H +HETATM19745 O HOH B2634 -2.795 19.907 -29.587 1.00 0.00 O +HETATM19746 O HOH B2634 43.039 48.061 9.394 1.00 0.00 O +HETATM19747 H1 HOH B2634 -3.570 20.329 -29.216 1.00 0.00 H +HETATM19748 H1 HOH B2634 42.632 47.203 9.512 1.00 0.00 H +HETATM19749 H2 HOH B2634 -2.672 20.333 -30.435 1.00 0.00 H +HETATM19750 H2 HOH B2634 42.526 48.477 8.701 1.00 0.00 H +HETATM19751 O HOH B2635 -21.329 22.687 -17.536 1.00 0.00 O +HETATM19752 O HOH B2635 41.587 42.300 16.507 1.00 0.00 O +HETATM19753 H1 HOH B2635 -20.837 22.539 -18.343 1.00 0.00 H +HETATM19754 H1 HOH B2635 41.031 42.228 17.282 1.00 0.00 H +HETATM19755 H2 HOH B2635 -21.640 21.818 -17.281 1.00 0.00 H +HETATM19756 H2 HOH B2635 41.103 41.842 15.820 1.00 0.00 H +HETATM19757 O HOH B2636 -9.692 39.053 -16.444 1.00 0.00 O +HETATM19758 O HOH B2636 48.662 54.216 -9.904 1.00 0.00 O +HETATM19759 H1 HOH B2636 -8.999 39.586 -16.835 1.00 0.00 H +HETATM19760 H1 HOH B2636 49.058 54.491 -10.730 1.00 0.00 H +HETATM19761 H2 HOH B2636 -10.034 39.591 -15.730 1.00 0.00 H +HETATM19762 H2 HOH B2636 48.230 53.387 -10.109 1.00 0.00 H +HETATM19763 O HOH B2637 -18.698 33.434 -43.063 1.00 0.00 O +HETATM19764 O HOH B2637 50.286 41.458 11.183 1.00 0.00 O +HETATM19765 H1 HOH B2637 -18.277 33.683 -42.240 1.00 0.00 H +HETATM19766 H1 HOH B2637 50.927 41.365 11.888 1.00 0.00 H +HETATM19767 H2 HOH B2637 -17.988 33.079 -43.597 1.00 0.00 H +HETATM19768 H2 HOH B2637 49.519 41.844 11.606 1.00 0.00 H +HETATM19769 O HOH B2638 -21.344 28.082 -41.712 1.00 0.00 O +HETATM19770 O HOH B2638 44.848 50.646 7.656 1.00 0.00 O +HETATM19771 H1 HOH B2638 -21.215 29.030 -41.683 1.00 0.00 H +HETATM19772 H1 HOH B2638 43.924 50.803 7.462 1.00 0.00 H +HETATM19773 H2 HOH B2638 -20.499 27.733 -41.993 1.00 0.00 H +HETATM19774 H2 HOH B2638 44.856 50.358 8.569 1.00 0.00 H +HETATM19775 O HOH B2639 -18.708 17.989 -24.893 1.00 0.00 O +HETATM19776 O HOH B2639 43.817 56.967 10.445 1.00 0.00 O +HETATM19777 H1 HOH B2639 -18.109 17.693 -24.207 1.00 0.00 H +HETATM19778 H1 HOH B2639 44.697 56.882 10.811 1.00 0.00 H +HETATM19779 H2 HOH B2639 -19.183 17.200 -25.153 1.00 0.00 H +HETATM19780 H2 HOH B2639 43.603 57.895 10.546 1.00 0.00 H +HETATM19781 O HOH B2640 -18.461 16.078 -19.969 1.00 0.00 O +HETATM19782 O HOH B2640 42.839 47.820 -7.759 1.00 0.00 O +HETATM19783 H1 HOH B2640 -18.508 15.122 -19.984 1.00 0.00 H +HETATM19784 H1 HOH B2640 42.270 48.572 -7.594 1.00 0.00 H +HETATM19785 H2 HOH B2640 -19.114 16.361 -20.608 1.00 0.00 H +HETATM19786 H2 HOH B2640 43.597 47.963 -7.193 1.00 0.00 H +HETATM19787 O HOH B2641 -20.817 22.596 -39.870 1.00 0.00 O +HETATM19788 O HOH B2641 42.537 44.384 2.326 1.00 0.00 O +HETATM19789 H1 HOH B2641 -21.650 22.228 -39.573 1.00 0.00 H +HETATM19790 H1 HOH B2641 42.055 44.936 1.711 1.00 0.00 H +HETATM19791 H2 HOH B2641 -20.910 23.539 -39.734 1.00 0.00 H +HETATM19792 H2 HOH B2641 41.910 44.199 3.025 1.00 0.00 H +HETATM19793 O HOH B2642 -12.292 12.102 -17.490 1.00 0.00 O +HETATM19794 O HOH B2642 50.879 48.093 12.188 1.00 0.00 O +HETATM19795 H1 HOH B2642 -12.477 12.156 -16.553 1.00 0.00 H +HETATM19796 H1 HOH B2642 50.165 47.460 12.259 1.00 0.00 H +HETATM19797 H2 HOH B2642 -12.697 12.886 -17.861 1.00 0.00 H +HETATM19798 H2 HOH B2642 51.350 48.018 13.018 1.00 0.00 H +HETATM19799 O HOH B2643 -20.899 19.417 -15.998 1.00 0.00 O +HETATM19800 O HOH B2643 51.780 56.649 -6.232 1.00 0.00 O +HETATM19801 H1 HOH B2643 -20.663 18.531 -16.272 1.00 0.00 H +HETATM19802 H1 HOH B2643 51.075 56.355 -6.810 1.00 0.00 H +HETATM19803 H2 HOH B2643 -20.274 19.629 -15.305 1.00 0.00 H +HETATM19804 H2 HOH B2643 51.338 56.891 -5.418 1.00 0.00 H +HETATM19805 O HOH B2644 -4.256 13.651 -28.118 1.00 0.00 O +HETATM19806 O HOH B2644 37.245 49.475 12.061 1.00 0.00 O +HETATM19807 H1 HOH B2644 -3.764 14.315 -28.601 1.00 0.00 H +HETATM19808 H1 HOH B2644 37.954 49.351 12.692 1.00 0.00 H +HETATM19809 H2 HOH B2644 -5.108 13.620 -28.553 1.00 0.00 H +HETATM19810 H2 HOH B2644 37.681 49.782 11.267 1.00 0.00 H +HETATM19811 O HOH B2645 -15.222 39.503 -20.641 1.00 0.00 O +HETATM19812 O HOH B2645 51.071 39.975 0.084 1.00 0.00 O +HETATM19813 H1 HOH B2645 -14.437 40.048 -20.591 1.00 0.00 H +HETATM19814 H1 HOH B2645 51.736 39.325 0.313 1.00 0.00 H +HETATM19815 H2 HOH B2645 -15.204 39.136 -21.525 1.00 0.00 H +HETATM19816 H2 HOH B2645 51.216 40.694 0.698 1.00 0.00 H +HETATM19817 O HOH B2646 -14.082 26.736 -16.909 1.00 0.00 O +HETATM19818 O HOH B2646 40.743 43.820 13.728 1.00 0.00 O +HETATM19819 H1 HOH B2646 -13.759 26.198 -17.633 1.00 0.00 H +HETATM19820 H1 HOH B2646 39.815 43.955 13.537 1.00 0.00 H +HETATM19821 H2 HOH B2646 -13.837 27.630 -17.147 1.00 0.00 H +HETATM19822 H2 HOH B2646 40.977 44.544 14.308 1.00 0.00 H +HETATM19823 O HOH B2647 -18.676 16.375 -15.180 1.00 0.00 O +HETATM19824 O HOH B2647 40.196 52.575 10.200 1.00 0.00 O +HETATM19825 H1 HOH B2647 -18.099 16.598 -15.910 1.00 0.00 H +HETATM19826 H1 HOH B2647 40.155 53.521 10.342 1.00 0.00 H +HETATM19827 H2 HOH B2647 -18.142 16.521 -14.399 1.00 0.00 H +HETATM19828 H2 HOH B2647 40.512 52.482 9.301 1.00 0.00 H +HETATM19829 O HOH B2648 -15.349 19.914 -19.742 1.00 0.00 O +HETATM19830 O HOH B2648 50.944 51.869 3.189 1.00 0.00 O +HETATM19831 H1 HOH B2648 -16.007 20.507 -19.379 1.00 0.00 H +HETATM19832 H1 HOH B2648 50.563 52.627 3.633 1.00 0.00 H +HETATM19833 H2 HOH B2648 -15.835 19.118 -19.958 1.00 0.00 H +HETATM19834 H2 HOH B2648 51.801 51.756 3.600 1.00 0.00 H +HETATM19835 O HOH B2649 -21.736 19.002 -30.490 1.00 0.00 O +HETATM19836 O HOH B2649 42.839 51.629 11.249 1.00 0.00 O +HETATM19837 H1 HOH B2649 -22.247 19.623 -29.972 1.00 0.00 H +HETATM19838 H1 HOH B2649 41.998 51.950 10.921 1.00 0.00 H +HETATM19839 H2 HOH B2649 -22.388 18.421 -30.880 1.00 0.00 H +HETATM19840 H2 HOH B2649 43.188 52.355 11.765 1.00 0.00 H +HETATM19841 O HOH B2650 -14.252 11.577 -39.733 1.00 0.00 O +HETATM19842 O HOH B2650 35.795 48.622 7.226 1.00 0.00 O +HETATM19843 H1 HOH B2650 -14.802 11.648 -40.514 1.00 0.00 H +HETATM19844 H1 HOH B2650 35.511 47.819 7.662 1.00 0.00 H +HETATM19845 H2 HOH B2650 -13.398 11.908 -40.011 1.00 0.00 H +HETATM19846 H2 HOH B2650 35.609 49.317 7.857 1.00 0.00 H +HETATM19847 O HOH B2651 -8.815 35.364 -16.859 1.00 0.00 O +HETATM19848 O HOH B2651 46.993 49.744 5.610 1.00 0.00 O +HETATM19849 H1 HOH B2651 -9.550 34.811 -17.123 1.00 0.00 H +HETATM19850 H1 HOH B2651 46.379 49.086 5.285 1.00 0.00 H +HETATM19851 H2 HOH B2651 -8.282 35.448 -17.650 1.00 0.00 H +HETATM19852 H2 HOH B2651 46.841 49.769 6.555 1.00 0.00 H +HETATM19853 O HOH B2652 -17.217 16.954 -17.604 1.00 0.00 O +HETATM19854 O HOH B2652 46.405 49.781 2.210 1.00 0.00 O +HETATM19855 H1 HOH B2652 -17.698 16.840 -18.423 1.00 0.00 H +HETATM19856 H1 HOH B2652 47.338 49.974 2.116 1.00 0.00 H +HETATM19857 H2 HOH B2652 -17.098 17.900 -17.525 1.00 0.00 H +HETATM19858 H2 HOH B2652 46.375 49.003 2.766 1.00 0.00 H +HETATM19859 O HOH B2653 -10.061 20.634 -18.145 1.00 0.00 O +HETATM19860 O HOH B2653 39.185 47.005 12.899 1.00 0.00 O +HETATM19861 H1 HOH B2653 -10.899 20.500 -18.587 1.00 0.00 H +HETATM19862 H1 HOH B2653 39.985 46.486 12.983 1.00 0.00 H +HETATM19863 H2 HOH B2653 -9.762 19.752 -17.925 1.00 0.00 H +HETATM19864 H2 HOH B2653 39.039 47.069 11.955 1.00 0.00 H +HETATM19865 O HOH B2654 0.396 15.884 -25.999 1.00 0.00 O +HETATM19866 O HOH B2654 36.619 53.994 16.494 1.00 0.00 O +HETATM19867 H1 HOH B2654 -0.543 15.844 -26.181 1.00 0.00 H +HETATM19868 H1 HOH B2654 37.167 54.758 16.312 1.00 0.00 H +HETATM19869 H2 HOH B2654 0.810 15.555 -26.797 1.00 0.00 H +HETATM19870 H2 HOH B2654 36.577 53.951 17.449 1.00 0.00 H +HETATM19871 O HOH B2655 -19.215 21.283 -28.027 1.00 0.00 O +HETATM19872 O HOH B2655 46.974 53.008 15.739 1.00 0.00 O +HETATM19873 H1 HOH B2655 -19.979 20.863 -27.633 1.00 0.00 H +HETATM19874 H1 HOH B2655 46.334 53.555 15.284 1.00 0.00 H +HETATM19875 H2 HOH B2655 -18.465 20.837 -27.632 1.00 0.00 H +HETATM19876 H2 HOH B2655 47.532 52.661 15.043 1.00 0.00 H +HETATM19877 O HOH B2656 -8.067 27.660 -24.495 1.00 0.00 O +HETATM19878 O HOH B2656 52.591 56.428 9.485 1.00 0.00 O +HETATM19879 H1 HOH B2656 -7.902 28.348 -25.141 1.00 0.00 H +HETATM19880 H1 HOH B2656 52.435 57.351 9.686 1.00 0.00 H +HETATM19881 H2 HOH B2656 -7.705 26.868 -24.891 1.00 0.00 H +HETATM19882 H2 HOH B2656 53.491 56.402 9.161 1.00 0.00 H +HETATM19883 O HOH B2657 -12.949 11.228 -20.781 1.00 0.00 O +HETATM19884 O HOH B2657 51.462 43.125 -11.652 1.00 0.00 O +HETATM19885 H1 HOH B2657 -12.574 11.109 -19.908 1.00 0.00 H +HETATM19886 H1 HOH B2657 52.021 42.349 -11.690 1.00 0.00 H +HETATM19887 H2 HOH B2657 -12.199 11.434 -21.339 1.00 0.00 H +HETATM19888 H2 HOH B2657 51.117 43.216 -12.540 1.00 0.00 H +HETATM19889 O HOH B2658 -19.998 11.849 -20.553 1.00 0.00 O +HETATM19890 O HOH B2658 36.503 43.232 10.815 1.00 0.00 O +HETATM19891 H1 HOH B2658 -19.327 12.401 -20.150 1.00 0.00 H +HETATM19892 H1 HOH B2658 36.184 42.355 10.604 1.00 0.00 H +HETATM19893 H2 HOH B2658 -20.618 12.468 -20.937 1.00 0.00 H +HETATM19894 H2 HOH B2658 37.266 43.353 10.249 1.00 0.00 H +HETATM19895 O HOH B2659 -16.570 26.358 -36.081 1.00 0.00 O +HETATM19896 O HOH B2659 46.147 46.992 2.782 1.00 0.00 O +HETATM19897 H1 HOH B2659 -16.757 25.428 -35.956 1.00 0.00 H +HETATM19898 H1 HOH B2659 46.172 46.138 3.214 1.00 0.00 H +HETATM19899 H2 HOH B2659 -16.539 26.719 -35.195 1.00 0.00 H +HETATM19900 H2 HOH B2659 45.769 46.814 1.921 1.00 0.00 H +HETATM19901 O HOH B2660 -14.826 24.659 -15.154 1.00 0.00 O +HETATM19902 O HOH B2660 51.186 44.003 12.970 1.00 0.00 O +HETATM19903 H1 HOH B2660 -14.403 25.424 -15.545 1.00 0.00 H +HETATM19904 H1 HOH B2660 50.491 44.661 12.981 1.00 0.00 H +HETATM19905 H2 HOH B2660 -15.312 25.009 -14.407 1.00 0.00 H +HETATM19906 H2 HOH B2660 51.419 43.915 12.046 1.00 0.00 H +HETATM19907 O HOH B2661 -22.597 10.440 -14.209 1.00 0.00 O +HETATM19908 O HOH B2661 45.006 47.898 15.112 1.00 0.00 O +HETATM19909 H1 HOH B2661 -21.797 10.886 -13.931 1.00 0.00 H +HETATM19910 H1 HOH B2661 44.430 47.991 14.353 1.00 0.00 H +HETATM19911 H2 HOH B2661 -23.264 11.127 -14.217 1.00 0.00 H +HETATM19912 H2 HOH B2661 45.815 48.340 14.855 1.00 0.00 H +HETATM19913 O HOH B2662 -11.641 22.028 -24.187 1.00 0.00 O +HETATM19914 O HOH B2662 43.575 46.911 6.591 1.00 0.00 O +HETATM19915 H1 HOH B2662 -12.143 21.238 -24.384 1.00 0.00 H +HETATM19916 H1 HOH B2662 43.552 45.955 6.564 1.00 0.00 H +HETATM19917 H2 HOH B2662 -11.720 22.565 -24.976 1.00 0.00 H +HETATM19918 H2 HOH B2662 44.415 47.120 7.001 1.00 0.00 H +HETATM19919 O HOH B2663 -21.333 37.770 -14.575 1.00 0.00 O +HETATM19920 O HOH B2663 36.750 45.868 -3.504 1.00 0.00 O +HETATM19921 H1 HOH B2663 -21.106 37.576 -15.485 1.00 0.00 H +HETATM19922 H1 HOH B2663 36.277 46.135 -4.292 1.00 0.00 H +HETATM19923 H2 HOH B2663 -21.467 38.717 -14.558 1.00 0.00 H +HETATM19924 H2 HOH B2663 37.549 46.395 -3.513 1.00 0.00 H +HETATM19925 O HOH B2664 -15.549 29.093 -14.272 1.00 0.00 O +HETATM19926 O HOH B2664 49.595 55.346 -7.354 1.00 0.00 O +HETATM19927 H1 HOH B2664 -15.312 28.579 -13.500 1.00 0.00 H +HETATM19928 H1 HOH B2664 49.746 54.408 -7.468 1.00 0.00 H +HETATM19929 H2 HOH B2664 -16.144 29.765 -13.940 1.00 0.00 H +HETATM19930 H2 HOH B2664 49.011 55.584 -8.074 1.00 0.00 H +HETATM19931 O HOH B2665 -13.560 14.324 -18.439 1.00 0.00 O +HETATM19932 O HOH B2665 37.796 44.491 -1.055 1.00 0.00 O +HETATM19933 H1 HOH B2665 -14.459 14.387 -18.116 1.00 0.00 H +HETATM19934 H1 HOH B2665 37.320 44.832 -1.812 1.00 0.00 H +HETATM19935 H2 HOH B2665 -13.650 14.278 -19.391 1.00 0.00 H +HETATM19936 H2 HOH B2665 37.472 45.005 -0.316 1.00 0.00 H +HETATM19937 O HOH B2666 -16.213 21.222 -13.628 1.00 0.00 O +HETATM19938 O HOH B2666 49.488 46.553 -10.675 1.00 0.00 O +HETATM19939 H1 HOH B2666 -15.265 21.352 -13.620 1.00 0.00 H +HETATM19940 H1 HOH B2666 48.696 47.016 -10.951 1.00 0.00 H +HETATM19941 H2 HOH B2666 -16.382 20.636 -12.890 1.00 0.00 H +HETATM19942 H2 HOH B2666 49.179 45.908 -10.039 1.00 0.00 H +HETATM19943 O HOH B2667 -16.961 18.061 -20.606 1.00 0.00 O +HETATM19944 O HOH B2667 48.719 44.940 -8.481 1.00 0.00 O +HETATM19945 H1 HOH B2667 -17.368 17.203 -20.488 1.00 0.00 H +HETATM19946 H1 HOH B2667 49.311 44.931 -7.729 1.00 0.00 H +HETATM19947 H2 HOH B2667 -17.474 18.477 -21.299 1.00 0.00 H +HETATM19948 H2 HOH B2667 48.026 44.322 -8.248 1.00 0.00 H +HETATM19949 O HOH B2668 -18.413 12.300 -13.493 1.00 0.00 O +HETATM19950 O HOH B2668 44.795 45.252 -7.397 1.00 0.00 O +HETATM19951 H1 HOH B2668 -18.969 12.228 -12.718 1.00 0.00 H +HETATM19952 H1 HOH B2668 44.479 45.485 -8.270 1.00 0.00 H +HETATM19953 H2 HOH B2668 -18.897 11.842 -14.180 1.00 0.00 H +HETATM19954 H2 HOH B2668 45.047 44.332 -7.470 1.00 0.00 H +HETATM19955 O HOH B2669 4.562 9.719 -15.777 1.00 0.00 O +HETATM19956 O HOH B2669 38.875 55.298 -9.935 1.00 0.00 O +HETATM19957 H1 HOH B2669 4.932 10.463 -15.302 1.00 0.00 H +HETATM19958 H1 HOH B2669 39.264 55.956 -10.511 1.00 0.00 H +HETATM19959 H2 HOH B2669 5.087 9.658 -16.575 1.00 0.00 H +HETATM19960 H2 HOH B2669 39.428 55.306 -9.154 1.00 0.00 H +HETATM19961 O HOH B2670 -5.545 13.345 -20.795 1.00 0.00 O +HETATM19962 O HOH B2670 45.792 54.150 4.788 1.00 0.00 O +HETATM19963 H1 HOH B2670 -5.513 12.431 -20.511 1.00 0.00 H +HETATM19964 H1 HOH B2670 45.334 53.313 4.708 1.00 0.00 H +HETATM19965 H2 HOH B2670 -5.035 13.362 -21.605 1.00 0.00 H +HETATM19966 H2 HOH B2670 46.565 54.055 4.232 1.00 0.00 H +HETATM19967 O HOH B2671 -11.338 24.216 -39.904 1.00 0.00 O +HETATM19968 O HOH B2671 48.484 41.866 -3.537 1.00 0.00 O +HETATM19969 H1 HOH B2671 -10.942 24.491 -40.730 1.00 0.00 H +HETATM19970 H1 HOH B2671 49.262 41.370 -3.281 1.00 0.00 H +HETATM19971 H2 HOH B2671 -11.770 23.387 -40.109 1.00 0.00 H +HETATM19972 H2 HOH B2671 48.267 42.388 -2.765 1.00 0.00 H +HETATM19973 O HOH B2672 -9.714 11.458 -18.817 1.00 0.00 O +HETATM19974 O HOH B2672 36.243 54.557 -10.712 1.00 0.00 O +HETATM19975 H1 HOH B2672 -9.073 11.365 -18.112 1.00 0.00 H +HETATM19976 H1 HOH B2672 35.614 55.268 -10.593 1.00 0.00 H +HETATM19977 H2 HOH B2672 -10.481 11.844 -18.394 1.00 0.00 H +HETATM19978 H2 HOH B2672 37.094 54.957 -10.535 1.00 0.00 H +HETATM19979 O HOH B2673 -15.152 20.646 -22.344 1.00 0.00 O +HETATM19980 O HOH B2673 43.306 55.451 5.082 1.00 0.00 O +HETATM19981 H1 HOH B2673 -16.076 20.803 -22.538 1.00 0.00 H +HETATM19982 H1 HOH B2673 43.009 55.420 5.991 1.00 0.00 H +HETATM19983 H2 HOH B2673 -15.144 20.358 -21.431 1.00 0.00 H +HETATM19984 H2 HOH B2673 44.083 54.892 5.063 1.00 0.00 H +HETATM19985 O HOH B2674 -16.183 26.967 -19.555 1.00 0.00 O +HETATM19986 O HOH B2674 36.620 39.809 12.592 1.00 0.00 O +HETATM19987 H1 HOH B2674 -15.303 26.882 -19.189 1.00 0.00 H +HETATM19988 H1 HOH B2674 37.405 39.880 12.049 1.00 0.00 H +HETATM19989 H2 HOH B2674 -16.397 27.895 -19.454 1.00 0.00 H +HETATM19990 H2 HOH B2674 36.870 40.203 13.428 1.00 0.00 H +HETATM19991 O HOH B2675 -17.161 17.820 -37.759 1.00 0.00 O +HETATM19992 O HOH B2675 36.410 56.501 2.772 1.00 0.00 O +HETATM19993 H1 HOH B2675 -17.730 18.572 -37.594 1.00 0.00 H +HETATM19994 H1 HOH B2675 35.806 56.067 3.375 1.00 0.00 H +HETATM19995 H2 HOH B2675 -16.403 17.963 -37.193 1.00 0.00 H +HETATM19996 H2 HOH B2675 35.935 57.276 2.473 1.00 0.00 H +HETATM19997 O HOH B2676 5.744 17.979 -31.723 1.00 0.00 O +HETATM19998 O HOH B2676 46.061 41.258 2.577 1.00 0.00 O +HETATM19999 H1 HOH B2676 5.821 17.065 -31.998 1.00 0.00 H +HETATM20000 H1 HOH B2676 46.227 41.286 3.520 1.00 0.00 H +HETATM20001 H2 HOH B2676 4.922 18.278 -32.111 1.00 0.00 H +HETATM20002 H2 HOH B2676 46.336 42.118 2.260 1.00 0.00 H +HETATM20003 O HOH B2677 -3.307 19.454 -41.131 1.00 0.00 O +HETATM20004 O HOH B2677 49.272 40.257 -11.298 1.00 0.00 O +HETATM20005 H1 HOH B2677 -2.839 18.831 -40.576 1.00 0.00 H +HETATM20006 H1 HOH B2677 48.491 40.034 -11.804 1.00 0.00 H +HETATM20007 H2 HOH B2677 -2.827 19.445 -41.960 1.00 0.00 H +HETATM20008 H2 HOH B2677 49.277 41.214 -11.272 1.00 0.00 H +HETATM20009 O HOH B2678 -19.477 28.667 -36.654 1.00 0.00 O +HETATM20010 O HOH B2678 45.434 55.690 8.649 1.00 0.00 O +HETATM20011 H1 HOH B2678 -19.080 29.512 -36.441 1.00 0.00 H +HETATM20012 H1 HOH B2678 44.524 55.965 8.757 1.00 0.00 H +HETATM20013 H2 HOH B2678 -18.963 28.340 -37.392 1.00 0.00 H +HETATM20014 H2 HOH B2678 45.377 54.781 8.355 1.00 0.00 H +HETATM20015 O HOH B2679 -23.494 38.947 -41.928 1.00 0.00 O +HETATM20016 O HOH B2679 48.579 41.119 -0.610 1.00 0.00 O +HETATM20017 H1 HOH B2679 -23.194 39.459 -42.679 1.00 0.00 H +HETATM20018 H1 HOH B2679 49.202 40.419 -0.413 1.00 0.00 H +HETATM20019 H2 HOH B2679 -23.334 38.037 -42.178 1.00 0.00 H +HETATM20020 H2 HOH B2679 47.735 40.778 -0.315 1.00 0.00 H +HETATM20021 O HOH B2680 -17.463 14.384 -27.674 1.00 0.00 O +HETATM20022 O HOH B2680 42.828 41.999 6.652 1.00 0.00 O +HETATM20023 H1 HOH B2680 -17.945 14.936 -28.289 1.00 0.00 H +HETATM20024 H1 HOH B2680 43.380 41.233 6.495 1.00 0.00 H +HETATM20025 H2 HOH B2680 -18.090 14.199 -26.975 1.00 0.00 H +HETATM20026 H2 HOH B2680 42.077 41.658 7.139 1.00 0.00 H +HETATM20027 O HOH B2681 -9.121 18.093 -17.812 1.00 0.00 O +HETATM20028 O HOH B2681 52.294 52.097 -11.948 1.00 0.00 O +HETATM20029 H1 HOH B2681 -9.835 17.460 -17.741 1.00 0.00 H +HETATM20030 H1 HOH B2681 51.772 52.852 -12.221 1.00 0.00 H +HETATM20031 H2 HOH B2681 -8.650 18.018 -16.982 1.00 0.00 H +HETATM20032 H2 HOH B2681 51.860 51.779 -11.156 1.00 0.00 H +HETATM20033 O HOH B2682 -8.220 26.649 -36.232 1.00 0.00 O +HETATM20034 O HOH B2682 47.072 55.678 10.799 1.00 0.00 O +HETATM20035 H1 HOH B2682 -8.925 26.355 -36.810 1.00 0.00 H +HETATM20036 H1 HOH B2682 47.716 56.203 10.323 1.00 0.00 H +HETATM20037 H2 HOH B2682 -8.662 26.891 -35.418 1.00 0.00 H +HETATM20038 H2 HOH B2682 46.414 55.452 10.142 1.00 0.00 H +HETATM20039 O HOH B2683 -22.755 19.475 -17.939 1.00 0.00 O +HETATM20040 O HOH B2683 50.129 52.666 -7.273 1.00 0.00 O +HETATM20041 H1 HOH B2683 -22.046 19.351 -17.308 1.00 0.00 H +HETATM20042 H1 HOH B2683 50.001 52.488 -6.341 1.00 0.00 H +HETATM20043 H2 HOH B2683 -22.319 19.782 -18.733 1.00 0.00 H +HETATM20044 H2 HOH B2683 49.246 52.655 -7.643 1.00 0.00 H +HETATM20045 O HOH B2684 -8.929 9.975 -29.916 1.00 0.00 O +HETATM20046 O HOH B2684 43.986 43.992 -11.285 1.00 0.00 O +HETATM20047 H1 HOH B2684 -8.264 9.325 -29.687 1.00 0.00 H +HETATM20048 H1 HOH B2684 44.077 44.635 -10.582 1.00 0.00 H +HETATM20049 H2 HOH B2684 -8.784 10.694 -29.302 1.00 0.00 H +HETATM20050 H2 HOH B2684 43.165 43.538 -11.091 1.00 0.00 H +HETATM20051 O HOH B2685 -0.345 29.194 -21.735 1.00 0.00 O +HETATM20052 O HOH B2685 39.069 45.995 -11.240 1.00 0.00 O +HETATM20053 H1 HOH B2685 -0.087 28.310 -21.473 1.00 0.00 H +HETATM20054 H1 HOH B2685 39.631 46.662 -11.635 1.00 0.00 H +HETATM20055 H2 HOH B2685 -1.200 29.326 -21.324 1.00 0.00 H +HETATM20056 H2 HOH B2685 39.604 45.613 -10.544 1.00 0.00 H +HETATM20057 O HOH B2686 -9.976 28.009 -32.405 1.00 0.00 O +HETATM20058 O HOH B2686 44.324 44.750 13.074 1.00 0.00 O +HETATM20059 H1 HOH B2686 -10.001 27.957 -31.450 1.00 0.00 H +HETATM20060 H1 HOH B2686 44.194 44.649 14.017 1.00 0.00 H +HETATM20061 H2 HOH B2686 -10.085 27.103 -32.697 1.00 0.00 H +HETATM20062 H2 HOH B2686 43.595 45.301 12.788 1.00 0.00 H +HETATM20063 O HOH B2687 -19.257 13.820 -16.272 1.00 0.00 O +HETATM20064 O HOH B2687 40.683 40.814 14.472 1.00 0.00 O +HETATM20065 H1 HOH B2687 -20.185 13.955 -16.463 1.00 0.00 H +HETATM20066 H1 HOH B2687 40.865 41.623 13.995 1.00 0.00 H +HETATM20067 H2 HOH B2687 -19.023 14.544 -15.692 1.00 0.00 H +HETATM20068 H2 HOH B2687 40.552 40.157 13.788 1.00 0.00 H +HETATM20069 O HOH B2688 -19.804 22.575 -19.800 1.00 0.00 O +HETATM20070 O HOH B2688 42.623 55.809 7.589 1.00 0.00 O +HETATM20071 H1 HOH B2688 -19.845 23.521 -19.658 1.00 0.00 H +HETATM20072 H1 HOH B2688 42.049 55.551 8.311 1.00 0.00 H +HETATM20073 H2 HOH B2688 -19.488 22.482 -20.699 1.00 0.00 H +HETATM20074 H2 HOH B2688 42.622 56.766 7.613 1.00 0.00 H +HETATM20075 O HOH B2689 -2.830 12.093 -18.839 1.00 0.00 O +HETATM20076 O HOH B2689 49.166 56.811 9.201 1.00 0.00 O +HETATM20077 H1 HOH B2689 -3.177 11.930 -19.716 1.00 0.00 H +HETATM20078 H1 HOH B2689 49.729 56.201 9.678 1.00 0.00 H +HETATM20079 H2 HOH B2689 -2.929 11.258 -18.382 1.00 0.00 H +HETATM20080 H2 HOH B2689 49.057 56.412 8.338 1.00 0.00 H +HETATM20081 O HOH B2690 -9.739 32.957 -32.979 1.00 0.00 O +HETATM20082 O HOH B2690 44.088 42.368 11.784 1.00 0.00 O +HETATM20083 H1 HOH B2690 -9.551 33.422 -33.795 1.00 0.00 H +HETATM20084 H1 HOH B2690 43.720 41.626 12.263 1.00 0.00 H +HETATM20085 H2 HOH B2690 -9.616 32.033 -33.196 1.00 0.00 H +HETATM20086 H2 HOH B2690 44.097 43.083 12.420 1.00 0.00 H +HETATM20087 O HOH B2691 -9.056 21.869 -26.811 1.00 0.00 O +HETATM20088 O HOH B2691 41.114 56.842 12.314 1.00 0.00 O +HETATM20089 H1 HOH B2691 -9.437 22.627 -26.367 1.00 0.00 H +HETATM20090 H1 HOH B2691 41.005 55.935 12.602 1.00 0.00 H +HETATM20091 H2 HOH B2691 -8.199 21.756 -26.400 1.00 0.00 H +HETATM20092 H2 HOH B2691 41.972 57.099 12.652 1.00 0.00 H +HETATM20093 O HOH B2692 -2.079 27.625 -19.337 1.00 0.00 O +HETATM20094 O HOH B2692 45.547 43.368 8.679 1.00 0.00 O +HETATM20095 H1 HOH B2692 -2.189 26.840 -18.800 1.00 0.00 H +HETATM20096 H1 HOH B2692 44.743 43.275 9.190 1.00 0.00 H +HETATM20097 H2 HOH B2692 -1.656 28.256 -18.756 1.00 0.00 H +HETATM20098 H2 HOH B2692 46.137 42.704 9.035 1.00 0.00 H +HETATM20099 O HOH B2693 -14.656 27.078 -42.501 1.00 0.00 O +HETATM20100 O HOH B2693 44.112 52.471 -0.370 1.00 0.00 O +HETATM20101 H1 HOH B2693 -13.891 26.703 -42.937 1.00 0.00 H +HETATM20102 H1 HOH B2693 44.386 53.025 -1.100 1.00 0.00 H +HETATM20103 H2 HOH B2693 -14.294 27.575 -41.767 1.00 0.00 H +HETATM20104 H2 HOH B2693 44.877 51.927 -0.181 1.00 0.00 H +HETATM20105 O HOH B2694 -14.729 37.641 -18.173 1.00 0.00 O +HETATM20106 O HOH B2694 46.473 42.005 14.984 1.00 0.00 O +HETATM20107 H1 HOH B2694 -14.915 37.391 -19.078 1.00 0.00 H +HETATM20108 H1 HOH B2694 45.593 41.806 14.664 1.00 0.00 H +HETATM20109 H2 HOH B2694 -13.982 38.236 -18.237 1.00 0.00 H +HETATM20110 H2 HOH B2694 46.349 42.224 15.907 1.00 0.00 H +HETATM20111 O HOH B2695 -17.161 21.629 -18.751 1.00 0.00 O +HETATM20112 O HOH B2695 51.507 41.918 8.554 1.00 0.00 O +HETATM20113 H1 HOH B2695 -18.002 21.950 -19.079 1.00 0.00 H +HETATM20114 H1 HOH B2695 51.143 41.770 9.427 1.00 0.00 H +HETATM20115 H2 HOH B2695 -16.812 22.355 -18.235 1.00 0.00 H +HETATM20116 H2 HOH B2695 52.411 41.610 8.616 1.00 0.00 H +HETATM20117 O HOH B2696 -24.205 18.622 -22.774 1.00 0.00 O +HETATM20118 O HOH B2696 50.163 43.171 15.592 1.00 0.00 O +HETATM20119 H1 HOH B2696 -24.489 17.819 -22.338 1.00 0.00 H +HETATM20120 H1 HOH B2696 49.800 42.302 15.416 1.00 0.00 H +HETATM20121 H2 HOH B2696 -24.391 19.317 -22.143 1.00 0.00 H +HETATM20122 H2 HOH B2696 50.682 43.375 14.814 1.00 0.00 H +HETATM20123 O HOH B2697 -13.007 19.744 -24.390 1.00 0.00 O +HETATM20124 O HOH B2697 52.730 55.539 12.762 1.00 0.00 O +HETATM20125 H1 HOH B2697 -13.621 19.086 -24.715 1.00 0.00 H +HETATM20126 H1 HOH B2697 53.403 56.219 12.720 1.00 0.00 H +HETATM20127 H2 HOH B2697 -13.159 19.769 -23.445 1.00 0.00 H +HETATM20128 H2 HOH B2697 51.922 56.013 12.957 1.00 0.00 H +HETATM20129 O HOH B2698 -9.985 30.749 -42.094 1.00 0.00 O +HETATM20130 O HOH B2698 48.693 41.368 6.855 1.00 0.00 O +HETATM20131 H1 HOH B2698 -10.855 31.034 -42.373 1.00 0.00 H +HETATM20132 H1 HOH B2698 49.593 41.418 7.178 1.00 0.00 H +HETATM20133 H2 HOH B2698 -9.523 30.555 -42.909 1.00 0.00 H +HETATM20134 H2 HOH B2698 48.568 40.445 6.635 1.00 0.00 H +HETATM20135 O HOH B2699 -13.595 19.781 -27.790 1.00 0.00 O +HETATM20136 O HOH B2699 43.881 41.081 14.998 1.00 0.00 O +HETATM20137 H1 HOH B2699 -12.662 19.974 -27.884 1.00 0.00 H +HETATM20138 H1 HOH B2699 43.224 41.222 15.680 1.00 0.00 H +HETATM20139 H2 HOH B2699 -13.625 19.003 -27.234 1.00 0.00 H +HETATM20140 H2 HOH B2699 43.817 40.147 14.794 1.00 0.00 H +HETATM20141 O HOH B2700 -20.815 17.005 -17.101 1.00 0.00 O +HETATM20142 O HOH B2700 50.760 57.075 13.251 1.00 0.00 O +HETATM20143 H1 HOH B2700 -20.015 16.486 -17.017 1.00 0.00 H +HETATM20144 H1 HOH B2700 50.869 57.506 14.099 1.00 0.00 H +HETATM20145 H2 HOH B2700 -20.961 17.069 -18.045 1.00 0.00 H +HETATM20146 H2 HOH B2700 50.173 56.341 13.429 1.00 0.00 H +HETATM20147 O HOH B2701 -4.544 25.563 -30.058 1.00 0.00 O +HETATM20148 O HOH B2701 44.714 40.990 -11.970 1.00 0.00 O +HETATM20149 H1 HOH B2701 -3.785 25.515 -29.477 1.00 0.00 H +HETATM20150 H1 HOH B2701 44.030 40.320 -11.994 1.00 0.00 H +HETATM20151 H2 HOH B2701 -5.078 24.805 -29.819 1.00 0.00 H +HETATM20152 H2 HOH B2701 44.301 41.768 -12.343 1.00 0.00 H +HETATM20153 O HOH B2702 -23.381 23.994 -13.506 1.00 0.00 O +HETATM20154 O HOH B2702 48.461 56.675 0.720 1.00 0.00 O +HETATM20155 H1 HOH B2702 -22.833 24.758 -13.688 1.00 0.00 H +HETATM20156 H1 HOH B2702 48.093 55.795 0.792 1.00 0.00 H +HETATM20157 H2 HOH B2702 -23.423 23.951 -12.551 1.00 0.00 H +HETATM20158 H2 HOH B2702 47.822 57.160 0.197 1.00 0.00 H +HETATM20159 O HOH B2703 -13.026 23.008 -14.261 1.00 0.00 O +HETATM20160 O HOH B2703 48.750 55.049 13.214 1.00 0.00 O +HETATM20161 H1 HOH B2703 -13.666 23.555 -14.716 1.00 0.00 H +HETATM20162 H1 HOH B2703 48.628 54.100 13.191 1.00 0.00 H +HETATM20163 H2 HOH B2703 -12.468 22.661 -14.957 1.00 0.00 H +HETATM20164 H2 HOH B2703 48.831 55.302 12.294 1.00 0.00 H +HETATM20165 O HOH B2704 4.061 11.131 -25.373 1.00 0.00 O +HETATM20166 O HOH B2704 50.299 47.610 -7.790 1.00 0.00 O +HETATM20167 H1 HOH B2704 4.004 10.207 -25.129 1.00 0.00 H +HETATM20168 H1 HOH B2704 50.991 47.489 -8.440 1.00 0.00 H +HETATM20169 H2 HOH B2704 4.007 11.602 -24.541 1.00 0.00 H +HETATM20170 H2 HOH B2704 50.028 46.721 -7.561 1.00 0.00 H +HETATM20171 O HOH B2705 -7.409 26.428 -20.515 1.00 0.00 O +HETATM20172 O HOH B2705 47.871 46.160 -5.268 1.00 0.00 O +HETATM20173 H1 HOH B2705 -7.565 27.351 -20.314 1.00 0.00 H +HETATM20174 H1 HOH B2705 48.692 45.733 -5.511 1.00 0.00 H +HETATM20175 H2 HOH B2705 -6.509 26.402 -20.839 1.00 0.00 H +HETATM20176 H2 HOH B2705 47.205 45.716 -5.793 1.00 0.00 H +HETATM20177 O HOH B2706 2.558 21.722 -41.284 1.00 0.00 O +HETATM20178 O HOH B2706 46.402 46.025 16.821 1.00 0.00 O +HETATM20179 H1 HOH B2706 2.549 22.297 -40.518 1.00 0.00 H +HETATM20180 H1 HOH B2706 46.749 46.703 17.400 1.00 0.00 H +HETATM20181 H2 HOH B2706 3.262 21.098 -41.109 1.00 0.00 H +HETATM20182 H2 HOH B2706 45.782 46.486 16.255 1.00 0.00 H +HETATM20183 O HOH B2707 -8.538 13.125 -41.652 1.00 0.00 O +HETATM20184 O HOH B2707 51.498 46.831 -12.485 1.00 0.00 O +HETATM20185 H1 HOH B2707 -7.979 12.349 -41.690 1.00 0.00 H +HETATM20186 H1 HOH B2707 50.831 46.666 -11.818 1.00 0.00 H +HETATM20187 H2 HOH B2707 -8.883 13.216 -42.540 1.00 0.00 H +HETATM20188 H2 HOH B2707 52.085 47.471 -12.084 1.00 0.00 H +HETATM20189 O HOH B2708 -23.497 13.232 -19.185 1.00 0.00 O +HETATM20190 O HOH B2708 50.426 51.073 7.350 1.00 0.00 O +HETATM20191 H1 HOH B2708 -23.816 12.355 -19.396 1.00 0.00 H +HETATM20192 H1 HOH B2708 49.749 51.546 6.866 1.00 0.00 H +HETATM20193 H2 HOH B2708 -22.734 13.353 -19.751 1.00 0.00 H +HETATM20194 H2 HOH B2708 51.006 51.759 7.683 1.00 0.00 H +HETATM20195 O HOH B2709 -10.479 29.534 -25.895 1.00 0.00 O +HETATM20196 O HOH B2709 52.336 46.820 -9.259 1.00 0.00 O +HETATM20197 H1 HOH B2709 -10.552 30.339 -26.408 1.00 0.00 H +HETATM20198 H1 HOH B2709 52.825 47.329 -9.906 1.00 0.00 H +HETATM20199 H2 HOH B2709 -9.667 29.128 -26.200 1.00 0.00 H +HETATM20200 H2 HOH B2709 52.413 45.914 -9.559 1.00 0.00 H +HETATM20201 O HOH B2710 -13.853 16.992 -27.218 1.00 0.00 O +HETATM20202 O HOH B2710 41.244 43.730 4.817 1.00 0.00 O +HETATM20203 H1 HOH B2710 -13.828 16.138 -26.786 1.00 0.00 H +HETATM20204 H1 HOH B2710 41.758 43.229 5.449 1.00 0.00 H +HETATM20205 H2 HOH B2710 -14.231 16.814 -28.079 1.00 0.00 H +HETATM20206 H2 HOH B2710 40.738 43.070 4.342 1.00 0.00 H +HETATM20207 O HOH B2711 -8.461 37.459 -22.215 1.00 0.00 O +HETATM20208 O HOH B2711 46.136 46.949 7.769 1.00 0.00 O +HETATM20209 H1 HOH B2711 -8.911 36.761 -22.691 1.00 0.00 H +HETATM20210 H1 HOH B2711 46.976 46.607 7.461 1.00 0.00 H +HETATM20211 H2 HOH B2711 -9.074 37.713 -21.526 1.00 0.00 H +HETATM20212 H2 HOH B2711 46.257 47.069 8.711 1.00 0.00 H +HETATM20213 O HOH B2712 -8.814 14.003 -17.030 1.00 0.00 O +HETATM20214 O HOH B2712 41.059 48.739 0.201 1.00 0.00 O +HETATM20215 H1 HOH B2712 -9.509 14.661 -17.019 1.00 0.00 H +HETATM20216 H1 HOH B2712 40.173 48.658 0.553 1.00 0.00 H +HETATM20217 H2 HOH B2712 -8.581 13.915 -17.954 1.00 0.00 H +HETATM20218 H2 HOH B2712 41.035 49.537 -0.328 1.00 0.00 H +HETATM20219 O HOH B2713 -6.735 39.888 -20.494 1.00 0.00 O +HETATM20220 O HOH B2713 36.187 43.251 -11.039 1.00 0.00 O +HETATM20221 H1 HOH B2713 -6.944 39.188 -21.112 1.00 0.00 H +HETATM20222 H1 HOH B2713 36.532 43.756 -11.775 1.00 0.00 H +HETATM20223 H2 HOH B2713 -7.064 39.571 -19.653 1.00 0.00 H +HETATM20224 H2 HOH B2713 35.248 43.184 -11.213 1.00 0.00 H +HETATM20225 O HOH B2714 -14.994 17.898 -14.888 1.00 0.00 O +HETATM20226 O HOH B2714 37.324 54.377 -7.491 1.00 0.00 O +HETATM20227 H1 HOH B2714 -15.570 17.991 -15.647 1.00 0.00 H +HETATM20228 H1 HOH B2714 36.702 54.327 -8.218 1.00 0.00 H +HETATM20229 H2 HOH B2714 -14.185 18.340 -15.145 1.00 0.00 H +HETATM20230 H2 HOH B2714 37.390 53.478 -7.170 1.00 0.00 H +HETATM20231 O HOH B2715 -16.425 16.911 -23.409 1.00 0.00 O +HETATM20232 O HOH B2715 35.802 51.647 -1.539 1.00 0.00 O +HETATM20233 H1 HOH B2715 -16.448 15.955 -23.436 1.00 0.00 H +HETATM20234 H1 HOH B2715 36.069 51.419 -0.649 1.00 0.00 H +HETATM20235 H2 HOH B2715 -15.585 17.120 -22.999 1.00 0.00 H +HETATM20236 H2 HOH B2715 36.528 52.167 -1.882 1.00 0.00 H +HETATM20237 O HOH B2716 -7.473 39.758 -37.467 1.00 0.00 O +HETATM20238 O HOH B2716 52.282 49.383 -6.045 1.00 0.00 O +HETATM20239 H1 HOH B2716 -7.622 39.023 -36.871 1.00 0.00 H +HETATM20240 H1 HOH B2716 51.914 48.916 -6.796 1.00 0.00 H +HETATM20241 H2 HOH B2716 -7.756 39.434 -38.322 1.00 0.00 H +HETATM20242 H2 HOH B2716 53.186 49.075 -5.990 1.00 0.00 H +HETATM20243 O HOH B2717 -14.542 37.043 -37.744 1.00 0.00 O +HETATM20244 O HOH B2717 35.659 46.149 -5.856 1.00 0.00 O +HETATM20245 H1 HOH B2717 -15.439 37.261 -37.998 1.00 0.00 H +HETATM20246 H1 HOH B2717 35.081 45.708 -6.480 1.00 0.00 H +HETATM20247 H2 HOH B2717 -14.004 37.357 -38.471 1.00 0.00 H +HETATM20248 H2 HOH B2717 36.337 46.551 -6.400 1.00 0.00 H +HETATM20249 O HOH B2718 -5.943 39.210 -14.816 1.00 0.00 O +HETATM20250 O HOH B2718 41.039 41.453 0.956 1.00 0.00 O +HETATM20251 H1 HOH B2718 -6.429 38.392 -14.919 1.00 0.00 H +HETATM20252 H1 HOH B2718 41.981 41.360 0.809 1.00 0.00 H +HETATM20253 H2 HOH B2718 -5.642 39.198 -13.907 1.00 0.00 H +HETATM20254 H2 HOH B2718 40.748 42.059 0.275 1.00 0.00 H +HETATM20255 O HOH B2719 -23.250 15.868 -33.504 1.00 0.00 O +HETATM20256 O HOH B2719 47.669 43.603 -12.836 1.00 0.00 O +HETATM20257 H1 HOH B2719 -23.723 16.135 -34.292 1.00 0.00 H +HETATM20258 H1 HOH B2719 47.077 44.326 -13.043 1.00 0.00 H +HETATM20259 H2 HOH B2719 -22.451 16.395 -33.513 1.00 0.00 H +HETATM20260 H2 HOH B2719 48.344 43.644 -13.514 1.00 0.00 H +HETATM20261 O HOH B2720 -13.220 32.721 -22.362 1.00 0.00 O +HETATM20262 O HOH B2720 44.178 44.213 6.283 1.00 0.00 O +HETATM20263 H1 HOH B2720 -13.187 31.773 -22.239 1.00 0.00 H +HETATM20264 H1 HOH B2720 44.785 43.910 6.959 1.00 0.00 H +HETATM20265 H2 HOH B2720 -13.851 32.849 -23.071 1.00 0.00 H +HETATM20266 H2 HOH B2720 43.443 43.601 6.330 1.00 0.00 H +HETATM20267 O HOH B2721 -13.285 35.521 -35.820 1.00 0.00 O +HETATM20268 O HOH B2721 52.674 49.591 16.950 1.00 0.00 O +HETATM20269 H1 HOH B2721 -13.478 36.003 -35.017 1.00 0.00 H +HETATM20270 H1 HOH B2721 52.561 50.528 17.105 1.00 0.00 H +HETATM20271 H2 HOH B2721 -13.612 36.084 -36.522 1.00 0.00 H +HETATM20272 H2 HOH B2721 52.988 49.533 16.047 1.00 0.00 H +HETATM20273 O HOH B2722 -21.697 28.597 -32.169 1.00 0.00 O +HETATM20274 O HOH B2722 38.324 43.904 8.726 1.00 0.00 O +HETATM20275 H1 HOH B2722 -21.188 29.144 -31.571 1.00 0.00 H +HETATM20276 H1 HOH B2722 37.934 43.401 8.011 1.00 0.00 H +HETATM20277 H2 HOH B2722 -21.317 28.767 -33.031 1.00 0.00 H +HETATM20278 H2 HOH B2722 38.628 44.712 8.311 1.00 0.00 H +HETATM20279 O HOH B2723 -10.405 25.346 -37.354 1.00 0.00 O +HETATM20280 O HOH B2723 47.768 47.270 -0.923 1.00 0.00 O +HETATM20281 H1 HOH B2723 -10.254 24.408 -37.468 1.00 0.00 H +HETATM20282 H1 HOH B2723 48.708 47.245 -1.102 1.00 0.00 H +HETATM20283 H2 HOH B2723 -10.989 25.584 -38.074 1.00 0.00 H +HETATM20284 H2 HOH B2723 47.595 46.464 -0.437 1.00 0.00 H +HETATM20285 O HOH B2724 -22.204 14.491 -31.055 1.00 0.00 O +HETATM20286 O HOH B2724 38.265 48.741 -4.511 1.00 0.00 O +HETATM20287 H1 HOH B2724 -22.680 14.832 -31.812 1.00 0.00 H +HETATM20288 H1 HOH B2724 38.688 48.943 -3.676 1.00 0.00 H +HETATM20289 H2 HOH B2724 -22.528 15.005 -30.316 1.00 0.00 H +HETATM20290 H2 HOH B2724 37.399 49.142 -4.444 1.00 0.00 H +HETATM20291 O HOH B2725 -14.650 37.884 -34.529 1.00 0.00 O +HETATM20292 O HOH B2725 37.595 48.066 5.282 1.00 0.00 O +HETATM20293 H1 HOH B2725 -14.950 37.876 -35.437 1.00 0.00 H +HETATM20294 H1 HOH B2725 38.446 48.470 5.450 1.00 0.00 H +HETATM20295 H2 HOH B2725 -15.225 38.512 -34.092 1.00 0.00 H +HETATM20296 H2 HOH B2725 37.037 48.376 5.995 1.00 0.00 H +HETATM20297 O HOH B2726 -12.644 30.202 -21.874 1.00 0.00 O +HETATM20298 O HOH B2726 41.694 43.319 -9.810 1.00 0.00 O +HETATM20299 H1 HOH B2726 -12.751 29.329 -22.251 1.00 0.00 H +HETATM20300 H1 HOH B2726 41.341 44.183 -9.596 1.00 0.00 H +HETATM20301 H2 HOH B2726 -12.030 30.077 -21.149 1.00 0.00 H +HETATM20302 H2 HOH B2726 41.004 42.900 -10.325 1.00 0.00 H +HETATM20303 O HOH B2727 3.681 35.704 -30.940 1.00 0.00 O +HETATM20304 O HOH B2727 41.515 50.095 -7.781 1.00 0.00 O +HETATM20305 H1 HOH B2727 3.877 36.545 -30.527 1.00 0.00 H +HETATM20306 H1 HOH B2727 41.264 50.651 -7.043 1.00 0.00 H +HETATM20307 H2 HOH B2727 2.727 35.692 -31.020 1.00 0.00 H +HETATM20308 H2 HOH B2727 41.501 50.680 -8.538 1.00 0.00 H +HETATM20309 O HOH B2728 -10.512 16.553 -40.675 1.00 0.00 O +HETATM20310 O HOH B2728 51.580 55.759 -12.470 1.00 0.00 O +HETATM20311 H1 HOH B2728 -11.304 17.016 -40.951 1.00 0.00 H +HETATM20312 H1 HOH B2728 50.698 55.421 -12.317 1.00 0.00 H +HETATM20313 H2 HOH B2728 -10.821 15.908 -40.039 1.00 0.00 H +HETATM20314 H2 HOH B2728 52.019 55.067 -12.965 1.00 0.00 H +HETATM20315 O HOH B2729 -19.372 39.334 -24.901 1.00 0.00 O +HETATM20316 O HOH B2729 50.699 42.924 -1.172 1.00 0.00 O +HETATM20317 H1 HOH B2729 -19.238 39.483 -23.965 1.00 0.00 H +HETATM20318 H1 HOH B2729 51.559 42.516 -1.275 1.00 0.00 H +HETATM20319 H2 HOH B2729 -19.757 40.150 -25.221 1.00 0.00 H +HETATM20320 H2 HOH B2729 50.205 42.310 -0.628 1.00 0.00 H +HETATM20321 O HOH B2730 -13.866 29.681 -37.035 1.00 0.00 O +HETATM20322 O HOH B2730 36.883 46.625 1.018 1.00 0.00 O +HETATM20323 H1 HOH B2730 -14.516 29.328 -37.642 1.00 0.00 H +HETATM20324 H1 HOH B2730 35.995 46.552 1.365 1.00 0.00 H +HETATM20325 H2 HOH B2730 -14.377 30.192 -36.407 1.00 0.00 H +HETATM20326 H2 HOH B2730 37.176 47.495 1.288 1.00 0.00 H +HETATM20327 O HOH B2731 -11.281 14.940 -38.481 1.00 0.00 O +HETATM20328 O HOH B2731 40.797 54.333 3.233 1.00 0.00 O +HETATM20329 H1 HOH B2731 -10.689 14.931 -37.729 1.00 0.00 H +HETATM20330 H1 HOH B2731 41.469 54.251 3.909 1.00 0.00 H +HETATM20331 H2 HOH B2731 -11.974 14.322 -38.248 1.00 0.00 H +HETATM20332 H2 HOH B2731 40.048 54.722 3.684 1.00 0.00 H +HETATM20333 O HOH B2732 -21.045 34.419 -23.777 1.00 0.00 O +HETATM20334 O HOH B2732 40.034 50.684 -12.097 1.00 0.00 O +HETATM20335 H1 HOH B2732 -20.166 34.043 -23.822 1.00 0.00 H +HETATM20336 H1 HOH B2732 39.328 51.257 -11.798 1.00 0.00 H +HETATM20337 H2 HOH B2732 -20.955 35.287 -24.170 1.00 0.00 H +HETATM20338 H2 HOH B2732 40.752 50.848 -11.485 1.00 0.00 H +HETATM20339 O HOH B2733 -24.334 31.292 -38.446 1.00 0.00 O +HETATM20340 O HOH B2733 36.543 52.012 -9.632 1.00 0.00 O +HETATM20341 H1 HOH B2733 -23.441 30.969 -38.562 1.00 0.00 H +HETATM20342 H1 HOH B2733 36.395 52.674 -10.307 1.00 0.00 H +HETATM20343 H2 HOH B2733 -24.882 30.651 -38.900 1.00 0.00 H +HETATM20344 H2 HOH B2733 35.873 51.348 -9.796 1.00 0.00 H +HETATM20345 O HOH B2734 -8.611 35.696 -38.399 1.00 0.00 O +HETATM20346 O HOH B2734 51.890 45.477 -1.340 1.00 0.00 O +HETATM20347 H1 HOH B2734 -8.731 34.914 -38.939 1.00 0.00 H +HETATM20348 H1 HOH B2734 52.784 45.167 -1.200 1.00 0.00 H +HETATM20349 H2 HOH B2734 -9.452 35.813 -37.956 1.00 0.00 H +HETATM20350 H2 HOH B2734 51.355 44.684 -1.319 1.00 0.00 H +HETATM20351 O HOH B2735 -10.154 30.143 -29.954 1.00 0.00 O +HETATM20352 O HOH B2735 36.607 51.598 -6.679 1.00 0.00 O +HETATM20353 H1 HOH B2735 -9.911 31.030 -30.220 1.00 0.00 H +HETATM20354 H1 HOH B2735 36.434 51.383 -7.596 1.00 0.00 H +HETATM20355 H2 HOH B2735 -9.327 29.733 -29.700 1.00 0.00 H +HETATM20356 H2 HOH B2735 36.466 50.776 -6.209 1.00 0.00 H +HETATM20357 O HOH B2736 -6.764 31.286 -21.695 1.00 0.00 O +HETATM20358 O HOH B2736 43.551 40.743 -6.084 1.00 0.00 O +HETATM20359 H1 HOH B2736 -7.259 32.013 -21.317 1.00 0.00 H +HETATM20360 H1 HOH B2736 44.014 41.218 -5.394 1.00 0.00 H +HETATM20361 H2 HOH B2736 -7.167 30.502 -21.322 1.00 0.00 H +HETATM20362 H2 HOH B2736 43.240 41.426 -6.678 1.00 0.00 H +HETATM20363 O HOH B2737 -11.529 34.787 -21.242 1.00 0.00 O +HETATM20364 O HOH B2737 49.334 40.622 15.649 1.00 0.00 O +HETATM20365 H1 HOH B2737 -11.884 34.068 -21.765 1.00 0.00 H +HETATM20366 H1 HOH B2737 48.437 40.489 15.954 1.00 0.00 H +HETATM20367 H2 HOH B2737 -11.045 35.323 -21.870 1.00 0.00 H +HETATM20368 H2 HOH B2737 49.873 40.506 16.432 1.00 0.00 H +HETATM20369 O HOH B2738 -19.694 32.304 -26.560 1.00 0.00 O +HETATM20370 O HOH B2738 38.231 56.199 14.460 1.00 0.00 O +HETATM20371 H1 HOH B2738 -19.095 33.050 -26.529 1.00 0.00 H +HETATM20372 H1 HOH B2738 37.997 55.856 13.598 1.00 0.00 H +HETATM20373 H2 HOH B2738 -19.161 31.558 -26.284 1.00 0.00 H +HETATM20374 H2 HOH B2738 39.163 55.999 14.553 1.00 0.00 H +HETATM20375 O HOH B2739 -18.574 31.211 -36.380 1.00 0.00 O +HETATM20376 O HOH B2739 36.604 53.737 13.651 1.00 0.00 O +HETATM20377 H1 HOH B2739 -17.918 31.594 -35.798 1.00 0.00 H +HETATM20378 H1 HOH B2739 36.906 53.824 14.555 1.00 0.00 H +HETATM20379 H2 HOH B2739 -19.390 31.249 -35.881 1.00 0.00 H +HETATM20380 H2 HOH B2739 37.372 53.429 13.170 1.00 0.00 H +HETATM20381 O HOH B2740 -6.887 37.486 -35.405 1.00 0.00 O +HETATM20382 O HOH B2740 36.311 44.295 13.435 1.00 0.00 O +HETATM20383 H1 HOH B2740 -7.733 37.103 -35.175 1.00 0.00 H +HETATM20384 H1 HOH B2740 36.450 44.149 12.500 1.00 0.00 H +HETATM20385 H2 HOH B2740 -6.500 36.863 -36.020 1.00 0.00 H +HETATM20386 H2 HOH B2740 36.505 45.223 13.565 1.00 0.00 H +HETATM20387 O HOH B2741 -22.062 28.601 -37.621 1.00 0.00 O +HETATM20388 O HOH B2741 38.545 50.070 9.775 1.00 0.00 O +HETATM20389 H1 HOH B2741 -22.709 28.440 -36.933 1.00 0.00 H +HETATM20390 H1 HOH B2741 37.954 50.638 9.280 1.00 0.00 H +HETATM20391 H2 HOH B2741 -21.217 28.466 -37.192 1.00 0.00 H +HETATM20392 H2 HOH B2741 39.128 50.674 10.235 1.00 0.00 H +HETATM20393 O HOH B2742 -10.066 38.596 -35.773 1.00 0.00 O +HETATM20394 O HOH B2742 38.277 46.886 10.185 1.00 0.00 O +HETATM20395 H1 HOH B2742 -9.616 37.961 -35.217 1.00 0.00 H +HETATM20396 H1 HOH B2742 38.544 47.698 9.753 1.00 0.00 H +HETATM20397 H2 HOH B2742 -10.405 38.078 -36.503 1.00 0.00 H +HETATM20398 H2 HOH B2742 37.732 46.438 9.537 1.00 0.00 H +HETATM20399 O HOH B2743 -0.053 34.530 -29.039 1.00 0.00 O +HETATM20400 O HOH B2743 40.811 55.059 15.586 1.00 0.00 O +HETATM20401 H1 HOH B2743 0.525 33.797 -29.247 1.00 0.00 H +HETATM20402 H1 HOH B2743 40.878 54.460 14.843 1.00 0.00 H +HETATM20403 H2 HOH B2743 0.177 35.206 -29.677 1.00 0.00 H +HETATM20404 H2 HOH B2743 41.719 55.231 15.837 1.00 0.00 H +HETATM20405 O HOH B2744 -17.876 28.718 -40.765 1.00 0.00 O +HETATM20406 O HOH B2744 37.342 44.562 -8.918 1.00 0.00 O +HETATM20407 H1 HOH B2744 -18.468 29.333 -41.198 1.00 0.00 H +HETATM20408 H1 HOH B2744 37.021 44.145 -9.718 1.00 0.00 H +HETATM20409 H2 HOH B2744 -18.375 27.903 -40.710 1.00 0.00 H +HETATM20410 H2 HOH B2744 36.714 44.303 -8.244 1.00 0.00 H +HETATM20411 O HOH B2745 -18.520 37.202 -13.206 1.00 0.00 O +HETATM20412 O HOH B2745 38.145 43.605 15.849 1.00 0.00 O +HETATM20413 H1 HOH B2745 -19.116 37.365 -13.938 1.00 0.00 H +HETATM20414 H1 HOH B2745 37.968 44.544 15.892 1.00 0.00 H +HETATM20415 H2 HOH B2745 -19.010 36.623 -12.622 1.00 0.00 H +HETATM20416 H2 HOH B2745 37.633 43.297 15.101 1.00 0.00 H +HETATM20417 O HOH B2746 -7.935 28.881 -21.902 1.00 0.00 O +HETATM20418 O HOH B2746 45.518 51.620 4.034 1.00 0.00 O +HETATM20419 H1 HOH B2746 -7.868 28.170 -22.539 1.00 0.00 H +HETATM20420 H1 HOH B2746 45.829 51.038 4.727 1.00 0.00 H +HETATM20421 H2 HOH B2746 -8.678 29.404 -22.203 1.00 0.00 H +HETATM20422 H2 HOH B2746 45.751 51.170 3.221 1.00 0.00 H +HETATM20423 O HOH B2747 -17.107 32.903 -39.753 1.00 0.00 O +HETATM20424 O HOH B2747 37.882 55.776 11.567 1.00 0.00 O +HETATM20425 H1 HOH B2747 -16.799 33.666 -40.241 1.00 0.00 H +HETATM20426 H1 HOH B2747 37.121 55.283 11.262 1.00 0.00 H +HETATM20427 H2 HOH B2747 -16.726 33.006 -38.881 1.00 0.00 H +HETATM20428 H2 HOH B2747 38.635 55.266 11.268 1.00 0.00 H +HETATM20429 O HOH B2748 -13.996 33.292 -26.027 1.00 0.00 O +HETATM20430 O HOH B2748 35.749 46.988 11.891 1.00 0.00 O +HETATM20431 H1 HOH B2748 -14.744 33.021 -25.495 1.00 0.00 H +HETATM20432 H1 HOH B2748 36.629 47.122 11.537 1.00 0.00 H +HETATM20433 H2 HOH B2748 -13.858 32.565 -26.635 1.00 0.00 H +HETATM20434 H2 HOH B2748 35.306 47.826 11.756 1.00 0.00 H +HETATM20435 O HOH B2749 -8.927 34.915 -29.131 1.00 0.00 O +HETATM20436 O HOH B2749 40.906 51.370 -5.597 1.00 0.00 O +HETATM20437 H1 HOH B2749 -8.126 35.025 -29.643 1.00 0.00 H +HETATM20438 H1 HOH B2749 40.473 50.737 -5.023 1.00 0.00 H +HETATM20439 H2 HOH B2749 -9.291 34.082 -29.431 1.00 0.00 H +HETATM20440 H2 HOH B2749 41.203 52.063 -5.008 1.00 0.00 H +HETATM20441 O HOH B2750 -15.205 15.252 -37.397 1.00 0.00 O +HETATM20442 O HOH B2750 41.680 45.853 -0.155 1.00 0.00 O +HETATM20443 H1 HOH B2750 -15.521 15.485 -38.270 1.00 0.00 H +HETATM20444 H1 HOH B2750 42.390 45.740 -0.787 1.00 0.00 H +HETATM20445 H2 HOH B2750 -14.953 14.332 -37.470 1.00 0.00 H +HETATM20446 H2 HOH B2750 41.608 46.800 -0.041 1.00 0.00 H +HETATM20447 O HOH B2751 -20.099 29.961 -30.576 1.00 0.00 O +HETATM20448 O HOH B2751 36.137 49.580 0.753 1.00 0.00 O +HETATM20449 H1 HOH B2751 -20.528 30.770 -30.299 1.00 0.00 H +HETATM20450 H1 HOH B2751 35.455 49.595 1.425 1.00 0.00 H +HETATM20451 H2 HOH B2751 -19.338 29.884 -30.000 1.00 0.00 H +HETATM20452 H2 HOH B2751 35.853 48.903 0.138 1.00 0.00 H +HETATM20453 O HOH B2752 -21.125 25.298 -39.935 1.00 0.00 O +HETATM20454 O HOH B2752 38.765 55.723 4.297 1.00 0.00 O +HETATM20455 H1 HOH B2752 -20.736 25.956 -40.511 1.00 0.00 H +HETATM20456 H1 HOH B2752 38.916 56.550 4.754 1.00 0.00 H +HETATM20457 H2 HOH B2752 -20.572 25.306 -39.154 1.00 0.00 H +HETATM20458 H2 HOH B2752 37.952 55.862 3.811 1.00 0.00 H +HETATM20459 O HOH B2753 -20.193 27.595 -34.216 1.00 0.00 O +HETATM20460 O HOH B2753 35.502 49.042 14.305 1.00 0.00 O +HETATM20461 H1 HOH B2753 -20.141 27.976 -35.092 1.00 0.00 H +HETATM20462 H1 HOH B2753 36.068 49.311 13.581 1.00 0.00 H +HETATM20463 H2 HOH B2753 -20.780 26.846 -34.314 1.00 0.00 H +HETATM20464 H2 HOH B2753 36.081 48.563 14.898 1.00 0.00 H +HETATM20465 O HOH B2754 -13.208 39.177 -29.046 1.00 0.00 O +HETATM20466 O HOH B2754 49.370 46.267 2.494 1.00 0.00 O +HETATM20467 H1 HOH B2754 -12.412 38.836 -28.638 1.00 0.00 H +HETATM20468 H1 HOH B2754 49.873 46.662 1.782 1.00 0.00 H +HETATM20469 H2 HOH B2754 -13.543 39.820 -28.420 1.00 0.00 H +HETATM20470 H2 HOH B2754 49.056 47.012 3.007 1.00 0.00 H +HETATM20471 O HOH B2755 -13.101 39.238 -42.391 1.00 0.00 O +HETATM20472 O HOH B2755 39.542 54.130 6.951 1.00 0.00 O +HETATM20473 H1 HOH B2755 -13.228 38.915 -43.283 1.00 0.00 H +HETATM20474 H1 HOH B2755 38.952 54.860 7.136 1.00 0.00 H +HETATM20475 H2 HOH B2755 -13.646 40.024 -42.341 1.00 0.00 H +HETATM20476 H2 HOH B2755 39.498 54.021 6.001 1.00 0.00 H +HETATM20477 O HOH B2756 -14.208 24.150 -25.212 1.00 0.00 O +HETATM20478 O HOH B2756 52.844 42.056 1.118 1.00 0.00 O +HETATM20479 H1 HOH B2756 -14.666 23.313 -25.292 1.00 0.00 H +HETATM20480 H1 HOH B2756 53.085 41.498 1.858 1.00 0.00 H +HETATM20481 H2 HOH B2756 -13.435 24.055 -25.768 1.00 0.00 H +HETATM20482 H2 HOH B2756 52.624 42.899 1.515 1.00 0.00 H +HETATM20483 O HOH B2757 -17.667 34.681 -36.121 1.00 0.00 O +HETATM20484 O HOH B2757 41.089 54.131 12.992 1.00 0.00 O +HETATM20485 H1 HOH B2757 -17.058 34.198 -36.679 1.00 0.00 H +HETATM20486 H1 HOH B2757 40.479 53.496 12.615 1.00 0.00 H +HETATM20487 H2 HOH B2757 -18.320 35.033 -36.726 1.00 0.00 H +HETATM20488 H2 HOH B2757 41.896 53.636 13.129 1.00 0.00 H +HETATM20489 O HOH B2758 -23.591 27.592 -40.075 1.00 0.00 O +HETATM20490 O HOH B2758 41.804 43.460 10.716 1.00 0.00 O +HETATM20491 H1 HOH B2758 -22.997 27.647 -39.326 1.00 0.00 H +HETATM20492 H1 HOH B2758 42.660 43.248 11.089 1.00 0.00 H +HETATM20493 H2 HOH B2758 -23.066 27.883 -40.820 1.00 0.00 H +HETATM20494 H2 HOH B2758 41.255 43.659 11.474 1.00 0.00 H +HETATM20495 O HOH B2759 -17.459 35.870 -30.128 1.00 0.00 O +HETATM20496 O HOH B2759 36.279 53.938 10.380 1.00 0.00 O +HETATM20497 H1 HOH B2759 -17.611 36.806 -30.000 1.00 0.00 H +HETATM20498 H1 HOH B2759 35.340 53.762 10.436 1.00 0.00 H +HETATM20499 H2 HOH B2759 -16.511 35.768 -30.044 1.00 0.00 H +HETATM20500 H2 HOH B2759 36.609 53.285 9.763 1.00 0.00 H +HETATM20501 O HOH B2760 -14.403 35.319 -31.630 1.00 0.00 O +HETATM20502 O HOH B2760 37.682 52.319 8.527 1.00 0.00 O +HETATM20503 H1 HOH B2760 -14.311 36.018 -30.982 1.00 0.00 H +HETATM20504 H1 HOH B2760 38.406 52.863 8.218 1.00 0.00 H +HETATM20505 H2 HOH B2760 -14.841 35.737 -32.372 1.00 0.00 H +HETATM20506 H2 HOH B2760 36.947 52.553 7.961 1.00 0.00 H +HETATM20507 O HOH B2761 -11.516 11.866 -33.537 1.00 0.00 O +HETATM20508 O HOH B2761 40.267 48.020 -12.784 1.00 0.00 O +HETATM20509 H1 HOH B2761 -10.738 11.370 -33.281 1.00 0.00 H +HETATM20510 H1 HOH B2761 40.178 48.956 -12.605 1.00 0.00 H +HETATM20511 H2 HOH B2761 -11.733 12.388 -32.765 1.00 0.00 H +HETATM20512 H2 HOH B2761 41.208 47.854 -12.729 1.00 0.00 H +HETATM20513 O HOH B2762 -13.466 32.086 -41.200 1.00 0.00 O +HETATM20514 O HOH B2762 39.207 45.108 1.578 1.00 0.00 O +HETATM20515 H1 HOH B2762 -13.501 31.202 -41.566 1.00 0.00 H +HETATM20516 H1 HOH B2762 39.915 45.561 1.119 1.00 0.00 H +HETATM20517 H2 HOH B2762 -13.938 32.627 -41.833 1.00 0.00 H +HETATM20518 H2 HOH B2762 38.475 45.725 1.559 1.00 0.00 H +HETATM20519 O HOH B2763 -23.757 24.557 -40.712 1.00 0.00 O +HETATM20520 O HOH B2763 49.996 48.409 7.346 1.00 0.00 O +HETATM20521 H1 HOH B2763 -24.386 25.268 -40.593 1.00 0.00 H +HETATM20522 H1 HOH B2763 50.055 49.361 7.423 1.00 0.00 H +HETATM20523 H2 HOH B2763 -22.906 24.957 -40.535 1.00 0.00 H +HETATM20524 H2 HOH B2763 50.026 48.242 6.404 1.00 0.00 H +HETATM20525 O HOH B2764 -8.519 33.697 -35.206 1.00 0.00 O +HETATM20526 O HOH B2764 37.338 44.373 4.217 1.00 0.00 O +HETATM20527 H1 HOH B2764 -8.458 33.587 -36.155 1.00 0.00 H +HETATM20528 H1 HOH B2764 36.896 43.927 3.494 1.00 0.00 H +HETATM20529 H2 HOH B2764 -7.615 33.824 -34.920 1.00 0.00 H +HETATM20530 H2 HOH B2764 36.709 45.031 4.513 1.00 0.00 H +HETATM20531 O HOH B2765 -16.694 25.451 -24.918 1.00 0.00 O +HETATM20532 O HOH B2765 51.865 42.407 -6.109 1.00 0.00 O +HETATM20533 H1 HOH B2765 -16.991 25.420 -24.009 1.00 0.00 H +HETATM20534 H1 HOH B2765 52.126 41.531 -6.392 1.00 0.00 H +HETATM20535 H2 HOH B2765 -15.917 24.892 -24.937 1.00 0.00 H +HETATM20536 H2 HOH B2765 52.685 42.834 -5.863 1.00 0.00 H +HETATM20537 O HOH B2766 -20.007 32.376 -32.240 1.00 0.00 O +HETATM20538 O HOH B2766 47.423 43.995 2.321 1.00 0.00 O +HETATM20539 H1 HOH B2766 -20.546 32.826 -31.589 1.00 0.00 H +HETATM20540 H1 HOH B2766 46.686 44.201 2.897 1.00 0.00 H +HETATM20541 H2 HOH B2766 -19.316 33.003 -32.454 1.00 0.00 H +HETATM20542 H2 HOH B2766 48.125 44.576 2.613 1.00 0.00 H +HETATM20543 O HOH B2767 -12.742 33.073 -31.920 1.00 0.00 O +HETATM20544 O HOH B2767 36.511 55.707 7.851 1.00 0.00 O +HETATM20545 H1 HOH B2767 -12.458 33.067 -32.834 1.00 0.00 H +HETATM20546 H1 HOH B2767 36.648 55.461 8.766 1.00 0.00 H +HETATM20547 H2 HOH B2767 -13.422 33.746 -31.884 1.00 0.00 H +HETATM20548 H2 HOH B2767 35.671 55.310 7.619 1.00 0.00 H +HETATM20549 O HOH B2768 -21.064 32.163 -28.971 1.00 0.00 O +HETATM20550 O HOH B2768 51.675 44.378 2.626 1.00 0.00 O +HETATM20551 H1 HOH B2768 -20.727 32.919 -29.452 1.00 0.00 H +HETATM20552 H1 HOH B2768 51.709 44.324 3.581 1.00 0.00 H +HETATM20553 H2 HOH B2768 -20.554 32.146 -28.161 1.00 0.00 H +HETATM20554 H2 HOH B2768 51.081 45.108 2.449 1.00 0.00 H +HETATM20555 O HOH B2769 -4.286 12.846 -41.727 1.00 0.00 O +HETATM20556 O HOH B2769 47.898 56.239 15.631 1.00 0.00 O +HETATM20557 H1 HOH B2769 -3.939 12.162 -42.300 1.00 0.00 H +HETATM20558 H1 HOH B2769 48.579 56.911 15.661 1.00 0.00 H +HETATM20559 H2 HOH B2769 -5.147 12.522 -41.462 1.00 0.00 H +HETATM20560 H2 HOH B2769 48.082 55.746 14.831 1.00 0.00 H +HETATM20561 O HOH B2770 3.805 12.236 -22.994 1.00 0.00 O +HETATM20562 O HOH B2770 43.474 44.468 15.686 1.00 0.00 O +HETATM20563 H1 HOH B2770 3.003 12.023 -22.516 1.00 0.00 H +HETATM20564 H1 HOH B2770 43.849 44.553 16.562 1.00 0.00 H +HETATM20565 H2 HOH B2770 4.057 13.100 -22.669 1.00 0.00 H +HETATM20566 H2 HOH B2770 42.991 43.642 15.710 1.00 0.00 H +HETATM20567 O HOH B2771 -5.151 38.716 -33.838 1.00 0.00 O +HETATM20568 O HOH B2771 39.424 42.454 -11.609 1.00 0.00 O +HETATM20569 H1 HOH B2771 -5.690 39.104 -33.149 1.00 0.00 H +HETATM20570 H1 HOH B2771 38.787 42.912 -12.158 1.00 0.00 H +HETATM20571 H2 HOH B2771 -5.774 38.476 -34.524 1.00 0.00 H +HETATM20572 H2 HOH B2771 38.897 41.868 -11.067 1.00 0.00 H +HETATM20573 O HOH B2772 -23.380 9.809 -17.408 1.00 0.00 O +HETATM20574 O HOH B2772 52.464 41.024 13.945 1.00 0.00 O +HETATM20575 H1 HOH B2772 -22.595 9.880 -17.951 1.00 0.00 H +HETATM20576 H1 HOH B2772 53.104 40.409 14.305 1.00 0.00 H +HETATM20577 H2 HOH B2772 -23.130 10.203 -16.572 1.00 0.00 H +HETATM20578 H2 HOH B2772 52.751 41.881 14.260 1.00 0.00 H +HETATM20579 O HOH B2773 -23.590 26.501 -27.228 1.00 0.00 O +HETATM20580 O HOH B2773 36.497 46.031 -12.240 1.00 0.00 O +HETATM20581 H1 HOH B2773 -24.194 26.067 -26.625 1.00 0.00 H +HETATM20582 H1 HOH B2773 36.826 46.485 -13.016 1.00 0.00 H +HETATM20583 H2 HOH B2773 -24.065 27.276 -27.527 1.00 0.00 H +HETATM20584 H2 HOH B2773 37.241 46.012 -11.639 1.00 0.00 H +HETATM20585 O HOH B2774 -17.633 33.992 -33.160 1.00 0.00 O +HETATM20586 O HOH B2774 39.749 53.489 30.616 1.00 0.00 O +HETATM20587 H1 HOH B2774 -17.533 34.900 -32.875 1.00 0.00 H +HETATM20588 H1 HOH B2774 39.649 54.238 31.203 1.00 0.00 H +HETATM20589 H2 HOH B2774 -17.503 34.022 -34.108 1.00 0.00 H +HETATM20590 H2 HOH B2774 40.294 52.872 31.104 1.00 0.00 H +HETATM20591 O HOH B2775 -13.939 11.258 -27.423 1.00 0.00 O +HETATM20592 O HOH B2775 47.513 51.782 28.936 1.00 0.00 O +HETATM20593 H1 HOH B2775 -13.773 11.286 -26.480 1.00 0.00 H +HETATM20594 H1 HOH B2775 46.918 51.059 29.135 1.00 0.00 H +HETATM20595 H2 HOH B2775 -13.664 12.118 -27.740 1.00 0.00 H +HETATM20596 H2 HOH B2775 48.385 51.390 28.964 1.00 0.00 H +HETATM20597 O HOH B2776 -13.063 29.034 -17.805 1.00 0.00 O +HETATM20598 O HOH B2776 41.507 46.783 25.556 1.00 0.00 O +HETATM20599 H1 HOH B2776 -12.332 29.145 -18.413 1.00 0.00 H +HETATM20600 H1 HOH B2776 41.042 45.986 25.303 1.00 0.00 H +HETATM20601 H2 HOH B2776 -12.892 29.666 -17.107 1.00 0.00 H +HETATM20602 H2 HOH B2776 41.531 47.310 24.757 1.00 0.00 H +HETATM20603 O HOH B2777 -21.041 29.187 -24.944 1.00 0.00 O +HETATM20604 O HOH B2777 36.264 53.887 25.391 1.00 0.00 O +HETATM20605 H1 HOH B2777 -21.930 29.380 -24.645 1.00 0.00 H +HETATM20606 H1 HOH B2777 35.441 54.207 25.019 1.00 0.00 H +HETATM20607 H2 HOH B2777 -20.477 29.491 -24.234 1.00 0.00 H +HETATM20608 H2 HOH B2777 36.537 53.186 24.800 1.00 0.00 H +HETATM20609 O HOH B2778 1.966 18.335 -28.438 1.00 0.00 O +HETATM20610 O HOH B2778 46.854 51.162 22.559 1.00 0.00 O +HETATM20611 H1 HOH B2778 1.560 19.202 -28.418 1.00 0.00 H +HETATM20612 H1 HOH B2778 46.270 51.612 23.169 1.00 0.00 H +HETATM20613 H2 HOH B2778 1.228 17.725 -28.445 1.00 0.00 H +HETATM20614 H2 HOH B2778 47.307 50.511 23.095 1.00 0.00 H +HETATM20615 O HOH B2779 -21.266 31.760 -34.965 1.00 0.00 O +HETATM20616 O HOH B2779 41.243 53.500 25.805 1.00 0.00 O +HETATM20617 H1 HOH B2779 -20.953 32.517 -34.469 1.00 0.00 H +HETATM20618 H1 HOH B2779 41.393 53.531 26.750 1.00 0.00 H +HETATM20619 H2 HOH B2779 -22.220 31.837 -34.944 1.00 0.00 H +HETATM20620 H2 HOH B2779 40.382 53.900 25.685 1.00 0.00 H +HETATM20621 O HOH B2780 -8.935 33.068 -23.136 1.00 0.00 O +HETATM20622 O HOH B2780 46.313 55.798 23.520 1.00 0.00 O +HETATM20623 H1 HOH B2780 -8.366 32.926 -23.892 1.00 0.00 H +HETATM20624 H1 HOH B2780 46.762 56.639 23.604 1.00 0.00 H +HETATM20625 H2 HOH B2780 -9.371 32.227 -23.002 1.00 0.00 H +HETATM20626 H2 HOH B2780 45.505 55.907 24.022 1.00 0.00 H +HETATM20627 O HOH B2781 -17.310 31.264 -33.868 1.00 0.00 O +HETATM20628 O HOH B2781 49.158 54.492 17.390 1.00 0.00 O +HETATM20629 H1 HOH B2781 -17.109 32.026 -33.324 1.00 0.00 H +HETATM20630 H1 HOH B2781 48.529 53.791 17.561 1.00 0.00 H +HETATM20631 H2 HOH B2781 -17.823 30.691 -33.298 1.00 0.00 H +HETATM20632 H2 HOH B2781 48.706 55.077 16.782 1.00 0.00 H +HETATM20633 O HOH B2782 -11.888 35.834 -13.911 1.00 0.00 O +HETATM20634 O HOH B2782 37.217 47.682 21.993 1.00 0.00 O +HETATM20635 H1 HOH B2782 -12.213 35.790 -13.012 1.00 0.00 H +HETATM20636 H1 HOH B2782 37.541 46.894 21.558 1.00 0.00 H +HETATM20637 H2 HOH B2782 -12.671 35.976 -14.443 1.00 0.00 H +HETATM20638 H2 HOH B2782 38.003 48.108 22.336 1.00 0.00 H +HETATM20639 O HOH B2783 -12.306 38.701 -33.441 1.00 0.00 O +HETATM20640 O HOH B2783 40.006 41.509 33.493 1.00 0.00 O +HETATM20641 H1 HOH B2783 -13.144 38.353 -33.747 1.00 0.00 H +HETATM20642 H1 HOH B2783 39.075 41.646 33.319 1.00 0.00 H +HETATM20643 H2 HOH B2783 -11.851 38.967 -34.240 1.00 0.00 H +HETATM20644 H2 HOH B2783 40.396 41.385 32.628 1.00 0.00 H +HETATM20645 O HOH B2784 -13.102 35.909 -26.619 1.00 0.00 O +HETATM20646 O HOH B2784 50.783 40.494 25.727 1.00 0.00 O +HETATM20647 H1 HOH B2784 -12.478 35.839 -27.341 1.00 0.00 H +HETATM20648 H1 HOH B2784 50.393 41.242 25.275 1.00 0.00 H +HETATM20649 H2 HOH B2784 -13.102 35.040 -26.216 1.00 0.00 H +HETATM20650 H2 HOH B2784 50.718 39.774 25.100 1.00 0.00 H +HETATM20651 O HOH B2785 -13.506 28.286 -40.381 1.00 0.00 O +HETATM20652 O HOH B2785 51.047 53.849 29.950 1.00 0.00 O +HETATM20653 H1 HOH B2785 -13.700 29.218 -40.276 1.00 0.00 H +HETATM20654 H1 HOH B2785 50.438 53.795 30.687 1.00 0.00 H +HETATM20655 H2 HOH B2785 -12.810 28.113 -39.746 1.00 0.00 H +HETATM20656 H2 HOH B2785 50.496 54.070 29.199 1.00 0.00 H +HETATM20657 O HOH B2786 -10.728 10.257 -41.298 1.00 0.00 O +HETATM20658 O HOH B2786 43.982 46.198 20.357 1.00 0.00 O +HETATM20659 H1 HOH B2786 -11.509 10.034 -41.804 1.00 0.00 H +HETATM20660 H1 HOH B2786 44.646 46.720 19.907 1.00 0.00 H +HETATM20661 H2 HOH B2786 -10.723 11.214 -41.272 1.00 0.00 H +HETATM20662 H2 HOH B2786 43.616 46.791 21.014 1.00 0.00 H +HETATM20663 O HOH B2787 -21.198 10.397 -38.571 1.00 0.00 O +HETATM20664 O HOH B2787 43.422 53.584 23.947 1.00 0.00 O +HETATM20665 H1 HOH B2787 -20.243 10.464 -38.577 1.00 0.00 H +HETATM20666 H1 HOH B2787 42.787 53.323 24.614 1.00 0.00 H +HETATM20667 H2 HOH B2787 -21.494 11.222 -38.187 1.00 0.00 H +HETATM20668 H2 HOH B2787 43.993 52.822 23.848 1.00 0.00 H +HETATM20669 O HOH B2788 -14.951 31.269 -35.171 1.00 0.00 O +HETATM20670 O HOH B2788 44.714 42.621 29.156 1.00 0.00 O +HETATM20671 H1 HOH B2788 -15.555 31.296 -34.429 1.00 0.00 H +HETATM20672 H1 HOH B2788 44.894 43.077 28.334 1.00 0.00 H +HETATM20673 H2 HOH B2788 -14.161 31.707 -34.853 1.00 0.00 H +HETATM20674 H2 HOH B2788 45.401 42.920 29.753 1.00 0.00 H +HETATM20675 O HOH B2789 4.483 33.727 -32.683 1.00 0.00 O +HETATM20676 O HOH B2789 51.479 53.807 25.866 1.00 0.00 O +HETATM20677 H1 HOH B2789 3.761 33.104 -32.773 1.00 0.00 H +HETATM20678 H1 HOH B2789 50.793 54.380 25.524 1.00 0.00 H +HETATM20679 H2 HOH B2789 4.174 34.361 -32.036 1.00 0.00 H +HETATM20680 H2 HOH B2789 51.030 52.985 26.063 1.00 0.00 H +HETATM20681 O HOH B2790 -14.566 25.690 -21.351 1.00 0.00 O +HETATM20682 O HOH B2790 43.277 57.115 29.357 1.00 0.00 O +HETATM20683 H1 HOH B2790 -15.476 25.965 -21.243 1.00 0.00 H +HETATM20684 H1 HOH B2790 42.761 57.708 29.904 1.00 0.00 H +HETATM20685 H2 HOH B2790 -14.623 24.781 -21.645 1.00 0.00 H +HETATM20686 H2 HOH B2790 43.242 56.275 29.815 1.00 0.00 H +HETATM20687 O HOH B2791 -16.378 31.136 -28.485 1.00 0.00 O +HETATM20688 O HOH B2791 40.315 43.425 29.202 1.00 0.00 O +HETATM20689 H1 HOH B2791 -15.480 31.146 -28.154 1.00 0.00 H +HETATM20690 H1 HOH B2791 39.462 43.764 28.928 1.00 0.00 H +HETATM20691 H2 HOH B2791 -16.394 31.816 -29.158 1.00 0.00 H +HETATM20692 H2 HOH B2791 40.859 44.205 29.309 1.00 0.00 H +HETATM20693 O HOH B2792 1.092 34.985 -34.562 1.00 0.00 O +HETATM20694 O HOH B2792 40.545 53.894 22.909 1.00 0.00 O +HETATM20695 H1 HOH B2792 0.205 35.233 -34.821 1.00 0.00 H +HETATM20696 H1 HOH B2792 40.871 53.095 23.324 1.00 0.00 H +HETATM20697 H2 HOH B2792 1.529 34.764 -35.385 1.00 0.00 H +HETATM20698 H2 HOH B2792 40.024 54.322 23.588 1.00 0.00 H +HETATM20699 O HOH B2793 0.104 30.642 -24.121 1.00 0.00 O +HETATM20700 O HOH B2793 45.019 45.812 30.415 1.00 0.00 O +HETATM20701 H1 HOH B2793 0.948 30.906 -24.488 1.00 0.00 H +HETATM20702 H1 HOH B2793 44.096 45.635 30.596 1.00 0.00 H +HETATM20703 H2 HOH B2793 0.330 30.050 -23.403 1.00 0.00 H +HETATM20704 H2 HOH B2793 45.173 45.424 29.554 1.00 0.00 H +HETATM20705 O HOH B2794 -16.131 29.539 -17.882 1.00 0.00 O +HETATM20706 O HOH B2794 48.355 44.556 29.890 1.00 0.00 O +HETATM20707 H1 HOH B2794 -16.324 28.999 -17.115 1.00 0.00 H +HETATM20708 H1 HOH B2794 49.184 44.090 29.778 1.00 0.00 H +HETATM20709 H2 HOH B2794 -15.176 29.538 -17.942 1.00 0.00 H +HETATM20710 H2 HOH B2794 47.998 44.215 30.711 1.00 0.00 H +HETATM20711 O HOH B2795 -11.421 11.119 -30.610 1.00 0.00 O +HETATM20712 O HOH B2795 46.547 55.329 28.756 1.00 0.00 O +HETATM20713 H1 HOH B2795 -10.798 10.419 -30.413 1.00 0.00 H +HETATM20714 H1 HOH B2795 45.699 54.922 28.580 1.00 0.00 H +HETATM20715 H2 HOH B2795 -12.265 10.778 -30.315 1.00 0.00 H +HETATM20716 H2 HOH B2795 46.357 56.266 28.811 1.00 0.00 H +HETATM20717 O HOH B2796 5.471 36.710 -34.196 1.00 0.00 O +HETATM20718 O HOH B2796 46.906 48.466 26.205 1.00 0.00 O +HETATM20719 H1 HOH B2796 4.865 36.012 -34.449 1.00 0.00 H +HETATM20720 H1 HOH B2796 46.969 47.757 26.846 1.00 0.00 H +HETATM20721 H2 HOH B2796 6.060 36.298 -33.564 1.00 0.00 H +HETATM20722 H2 HOH B2796 46.301 49.093 26.599 1.00 0.00 H +HETATM20723 O HOH B2797 -11.098 35.835 -37.581 1.00 0.00 O +HETATM20724 O HOH B2797 41.635 40.694 21.318 1.00 0.00 O +HETATM20725 H1 HOH B2797 -11.294 35.669 -36.659 1.00 0.00 H +HETATM20726 H1 HOH B2797 42.484 40.285 21.149 1.00 0.00 H +HETATM20727 H2 HOH B2797 -11.859 35.498 -38.053 1.00 0.00 H +HETATM20728 H2 HOH B2797 41.789 41.629 21.186 1.00 0.00 H +HETATM20729 O HOH B2798 -10.404 33.010 -30.394 1.00 0.00 O +HETATM20730 O HOH B2798 45.040 48.535 23.419 1.00 0.00 O +HETATM20731 H1 HOH B2798 -11.311 32.932 -30.692 1.00 0.00 H +HETATM20732 H1 HOH B2798 45.529 48.269 24.198 1.00 0.00 H +HETATM20733 H2 HOH B2798 -9.897 33.126 -31.197 1.00 0.00 H +HETATM20734 H2 HOH B2798 45.647 49.096 22.936 1.00 0.00 H +HETATM20735 O HOH B2799 -16.406 33.015 -18.545 1.00 0.00 O +HETATM20736 O HOH B2799 44.701 49.895 26.834 1.00 0.00 O +HETATM20737 H1 HOH B2799 -15.741 32.515 -19.018 1.00 0.00 H +HETATM20738 H1 HOH B2799 44.937 50.135 27.730 1.00 0.00 H +HETATM20739 H2 HOH B2799 -16.417 33.869 -18.979 1.00 0.00 H +HETATM20740 H2 HOH B2799 43.768 49.684 26.880 1.00 0.00 H +HETATM20741 O HOH B2800 4.447 38.777 -23.597 1.00 0.00 O +HETATM20742 O HOH B2800 47.819 42.841 23.504 1.00 0.00 O +HETATM20743 H1 HOH B2800 4.978 38.612 -22.818 1.00 0.00 H +HETATM20744 H1 HOH B2800 48.211 43.321 24.234 1.00 0.00 H +HETATM20745 H2 HOH B2800 3.545 38.653 -23.303 1.00 0.00 H +HETATM20746 H2 HOH B2800 48.454 42.154 23.299 1.00 0.00 H +HETATM20747 O HOH B2801 -17.172 11.999 -23.348 1.00 0.00 O +HETATM20748 O HOH B2801 38.392 50.135 32.794 1.00 0.00 O +HETATM20749 H1 HOH B2801 -16.620 11.233 -23.505 1.00 0.00 H +HETATM20750 H1 HOH B2801 37.826 50.607 32.183 1.00 0.00 H +HETATM20751 H2 HOH B2801 -17.923 11.658 -22.861 1.00 0.00 H +HETATM20752 H2 HOH B2801 37.786 49.682 33.381 1.00 0.00 H +HETATM20753 O HOH B2802 -7.706 22.097 -41.948 1.00 0.00 O +HETATM20754 O HOH B2802 42.893 45.301 27.625 1.00 0.00 O +HETATM20755 H1 HOH B2802 -8.228 22.852 -42.221 1.00 0.00 H +HETATM20756 H1 HOH B2802 42.278 45.879 27.173 1.00 0.00 H +HETATM20757 H2 HOH B2802 -8.140 21.779 -41.156 1.00 0.00 H +HETATM20758 H2 HOH B2802 43.269 44.760 26.931 1.00 0.00 H +HETATM20759 O HOH B2803 -12.928 25.678 -19.201 1.00 0.00 O +HETATM20760 O HOH B2803 40.118 44.129 25.466 1.00 0.00 O +HETATM20761 H1 HOH B2803 -12.284 26.203 -19.677 1.00 0.00 H +HETATM20762 H1 HOH B2803 39.447 43.491 25.706 1.00 0.00 H +HETATM20763 H2 HOH B2803 -13.586 25.452 -19.858 1.00 0.00 H +HETATM20764 H2 HOH B2803 40.380 43.881 24.580 1.00 0.00 H +HETATM20765 O HOH B2804 -9.871 22.666 -37.273 1.00 0.00 O +HETATM20766 O HOH B2804 48.244 42.556 19.501 1.00 0.00 O +HETATM20767 H1 HOH B2804 -9.999 22.488 -36.341 1.00 0.00 H +HETATM20768 H1 HOH B2804 47.876 42.926 18.699 1.00 0.00 H +HETATM20769 H2 HOH B2804 -10.754 22.655 -37.643 1.00 0.00 H +HETATM20770 H2 HOH B2804 48.903 43.193 19.779 1.00 0.00 H +HETATM20771 O HOH B2805 -13.476 29.564 -33.208 1.00 0.00 O +HETATM20772 O HOH B2805 49.233 49.507 20.023 1.00 0.00 O +HETATM20773 H1 HOH B2805 -14.268 29.621 -32.674 1.00 0.00 H +HETATM20774 H1 HOH B2805 49.710 48.760 20.383 1.00 0.00 H +HETATM20775 H2 HOH B2805 -12.762 29.747 -32.597 1.00 0.00 H +HETATM20776 H2 HOH B2805 49.849 50.238 20.086 1.00 0.00 H +HETATM20777 O HOH B2806 -5.346 24.512 -37.539 1.00 0.00 O +HETATM20778 O HOH B2806 46.309 51.099 17.330 1.00 0.00 O +HETATM20779 H1 HOH B2806 -5.193 25.355 -37.113 1.00 0.00 H +HETATM20780 H1 HOH B2806 46.591 51.779 16.718 1.00 0.00 H +HETATM20781 H2 HOH B2806 -5.550 23.914 -36.820 1.00 0.00 H +HETATM20782 H2 HOH B2806 46.222 51.553 18.169 1.00 0.00 H +HETATM20783 O HOH B2807 -17.603 38.287 -28.912 1.00 0.00 O +HETATM20784 O HOH B2807 51.267 46.426 25.842 1.00 0.00 O +HETATM20785 H1 HOH B2807 -17.012 39.020 -28.738 1.00 0.00 H +HETATM20786 H1 HOH B2807 51.248 46.426 26.799 1.00 0.00 H +HETATM20787 H2 HOH B2807 -18.408 38.512 -28.446 1.00 0.00 H +HETATM20788 H2 HOH B2807 52.169 46.660 25.621 1.00 0.00 H +HETATM20789 O HOH B2808 -14.602 32.415 -16.465 1.00 0.00 O +HETATM20790 O HOH B2808 42.985 54.762 30.961 1.00 0.00 O +HETATM20791 H1 HOH B2808 -15.089 32.453 -17.289 1.00 0.00 H +HETATM20792 H1 HOH B2808 42.369 54.475 31.635 1.00 0.00 H +HETATM20793 H2 HOH B2808 -14.639 33.308 -16.123 1.00 0.00 H +HETATM20794 H2 HOH B2808 43.340 53.949 30.600 1.00 0.00 H +HETATM20795 O HOH B2809 2.981 10.124 -30.312 1.00 0.00 O +HETATM20796 O HOH B2809 37.204 41.651 29.234 1.00 0.00 O +HETATM20797 H1 HOH B2809 3.138 9.487 -29.615 1.00 0.00 H +HETATM20798 H1 HOH B2809 37.298 41.212 28.389 1.00 0.00 H +HETATM20799 H2 HOH B2809 3.565 10.854 -30.106 1.00 0.00 H +HETATM20800 H2 HOH B2809 37.409 42.568 29.053 1.00 0.00 H +HETATM20801 O HOH B2810 -12.259 28.163 -35.408 1.00 0.00 O +HETATM20802 O HOH B2810 48.259 52.960 31.189 1.00 0.00 O +HETATM20803 H1 HOH B2810 -12.627 28.391 -34.554 1.00 0.00 H +HETATM20804 H1 HOH B2810 47.891 53.152 30.326 1.00 0.00 H +HETATM20805 H2 HOH B2810 -12.807 28.632 -36.038 1.00 0.00 H +HETATM20806 H2 HOH B2810 48.610 52.073 31.108 1.00 0.00 H +HETATM20807 O HOH B2811 0.291 29.389 -30.660 1.00 0.00 O +HETATM20808 O HOH B2811 45.771 48.358 19.801 1.00 0.00 O +HETATM20809 H1 HOH B2811 0.533 28.680 -30.065 1.00 0.00 H +HETATM20810 H1 HOH B2811 46.428 48.419 19.108 1.00 0.00 H +HETATM20811 H2 HOH B2811 -0.181 28.955 -31.371 1.00 0.00 H +HETATM20812 H2 HOH B2811 46.222 48.667 20.587 1.00 0.00 H +HETATM20813 O HOH B2812 -22.918 39.525 -27.252 1.00 0.00 O +HETATM20814 O HOH B2812 38.543 56.269 31.218 1.00 0.00 O +HETATM20815 H1 HOH B2812 -22.939 40.476 -27.141 1.00 0.00 H +HETATM20816 H1 HOH B2812 39.156 56.919 31.560 1.00 0.00 H +HETATM20817 H2 HOH B2812 -22.087 39.354 -27.695 1.00 0.00 H +HETATM20818 H2 HOH B2812 37.873 56.189 31.897 1.00 0.00 H +HETATM20819 O HOH B2813 -17.539 30.356 -25.255 1.00 0.00 O +HETATM20820 O HOH B2813 45.601 41.435 26.021 1.00 0.00 O +HETATM20821 H1 HOH B2813 -16.921 29.659 -25.474 1.00 0.00 H +HETATM20822 H1 HOH B2813 46.514 41.598 25.784 1.00 0.00 H +HETATM20823 H2 HOH B2813 -18.097 29.978 -24.575 1.00 0.00 H +HETATM20824 H2 HOH B2813 45.644 41.069 26.904 1.00 0.00 H +HETATM20825 O HOH B2814 0.848 24.680 -41.792 1.00 0.00 O +HETATM20826 O HOH B2814 48.144 49.206 23.899 1.00 0.00 O +HETATM20827 H1 HOH B2814 0.946 23.900 -42.339 1.00 0.00 H +HETATM20828 H1 HOH B2814 48.552 48.770 23.150 1.00 0.00 H +HETATM20829 H2 HOH B2814 0.065 25.115 -42.133 1.00 0.00 H +HETATM20830 H2 HOH B2814 48.246 48.587 24.622 1.00 0.00 H +HETATM20831 O HOH B2815 -5.504 37.424 -39.796 1.00 0.00 O +HETATM20832 O HOH B2815 52.962 41.129 34.227 1.00 0.00 O +HETATM20833 H1 HOH B2815 -4.645 37.142 -39.483 1.00 0.00 H +HETATM20834 H1 HOH B2815 52.774 41.979 34.625 1.00 0.00 H +HETATM20835 H2 HOH B2815 -6.119 37.091 -39.143 1.00 0.00 H +HETATM20836 H2 HOH B2815 52.220 40.578 34.475 1.00 0.00 H +HETATM20837 O HOH B2816 -16.014 13.992 -41.285 1.00 0.00 O +HETATM20838 O HOH B2816 41.714 54.672 28.298 1.00 0.00 O +HETATM20839 H1 HOH B2816 -15.923 14.635 -40.582 1.00 0.00 H +HETATM20840 H1 HOH B2816 41.095 55.191 27.785 1.00 0.00 H +HETATM20841 H2 HOH B2816 -16.835 13.538 -41.091 1.00 0.00 H +HETATM20842 H2 HOH B2816 41.624 55.006 29.191 1.00 0.00 H +HETATM20843 O HOH B2817 -13.170 38.577 -39.676 1.00 0.00 O +HETATM20844 O HOH B2817 49.069 55.987 25.359 1.00 0.00 O +HETATM20845 H1 HOH B2817 -13.160 39.408 -39.200 1.00 0.00 H +HETATM20846 H1 HOH B2817 49.007 55.755 24.433 1.00 0.00 H +HETATM20847 H2 HOH B2817 -12.767 38.780 -40.521 1.00 0.00 H +HETATM20848 H2 HOH B2817 48.408 56.668 25.481 1.00 0.00 H +HETATM20849 O HOH B2818 -18.239 33.320 -23.045 1.00 0.00 O +HETATM20850 O HOH B2818 44.130 43.952 25.467 1.00 0.00 O +HETATM20851 H1 HOH B2818 -18.045 33.103 -23.957 1.00 0.00 H +HETATM20852 H1 HOH B2818 44.491 44.268 24.639 1.00 0.00 H +HETATM20853 H2 HOH B2818 -17.412 33.656 -22.697 1.00 0.00 H +HETATM20854 H2 HOH B2818 44.609 43.142 25.644 1.00 0.00 H +HETATM20855 O HOH B2819 -14.161 38.248 -31.183 1.00 0.00 O +HETATM20856 O HOH B2819 39.800 47.854 23.413 1.00 0.00 O +HETATM20857 H1 HOH B2819 -13.364 38.110 -31.695 1.00 0.00 H +HETATM20858 H1 HOH B2819 39.228 48.145 24.123 1.00 0.00 H +HETATM20859 H2 HOH B2819 -13.849 38.418 -30.294 1.00 0.00 H +HETATM20860 H2 HOH B2819 39.951 48.640 22.888 1.00 0.00 H +HETATM20861 O HOH B2820 -6.984 32.178 -15.719 1.00 0.00 O +HETATM20862 O HOH B2820 43.274 55.403 17.416 1.00 0.00 O +HETATM20863 H1 HOH B2820 -6.733 32.687 -14.948 1.00 0.00 H +HETATM20864 H1 HOH B2820 43.766 54.720 17.871 1.00 0.00 H +HETATM20865 H2 HOH B2820 -6.251 32.285 -16.326 1.00 0.00 H +HETATM20866 H2 HOH B2820 43.778 56.203 17.566 1.00 0.00 H +HETATM20867 O HOH B2821 -22.691 38.264 -35.563 1.00 0.00 O +HETATM20868 O HOH B2821 45.400 42.698 22.496 1.00 0.00 O +HETATM20869 H1 HOH B2821 -22.022 37.755 -36.019 1.00 0.00 H +HETATM20870 H1 HOH B2821 46.249 42.549 22.914 1.00 0.00 H +HETATM20871 H2 HOH B2821 -23.476 37.718 -35.601 1.00 0.00 H +HETATM20872 H2 HOH B2821 45.428 42.169 21.699 1.00 0.00 H +HETATM20873 O HOH B2822 1.552 32.575 -29.941 1.00 0.00 O +HETATM20874 O HOH B2822 44.654 56.213 32.465 1.00 0.00 O +HETATM20875 H1 HOH B2822 1.356 32.558 -30.878 1.00 0.00 H +HETATM20876 H1 HOH B2822 44.357 55.824 33.287 1.00 0.00 H +HETATM20877 H2 HOH B2822 1.710 31.660 -29.711 1.00 0.00 H +HETATM20878 H2 HOH B2822 44.031 55.895 31.811 1.00 0.00 H +HETATM20879 O HOH B2823 -5.062 36.491 -29.113 1.00 0.00 O +HETATM20880 O HOH B2823 41.370 51.364 29.141 1.00 0.00 O +HETATM20881 H1 HOH B2823 -4.761 36.689 -28.226 1.00 0.00 H +HETATM20882 H1 HOH B2823 41.138 51.583 30.044 1.00 0.00 H +HETATM20883 H2 HOH B2823 -5.010 35.537 -29.177 1.00 0.00 H +HETATM20884 H2 HOH B2823 42.213 51.794 29.000 1.00 0.00 H +HETATM20885 O HOH B2824 -21.018 34.523 -34.079 1.00 0.00 O +HETATM20886 O HOH B2824 50.975 47.676 30.425 1.00 0.00 O +HETATM20887 H1 HOH B2824 -20.616 35.359 -33.844 1.00 0.00 H +HETATM20888 H1 HOH B2824 51.134 46.956 29.815 1.00 0.00 H +HETATM20889 H2 HOH B2824 -21.854 34.763 -34.480 1.00 0.00 H +HETATM20890 H2 HOH B2824 51.848 47.942 30.714 1.00 0.00 H +HETATM20891 O HOH B2825 -22.959 36.569 -42.749 1.00 0.00 O +HETATM20892 O HOH B2825 38.104 53.247 28.372 1.00 0.00 O +HETATM20893 H1 HOH B2825 -22.183 36.882 -43.214 1.00 0.00 H +HETATM20894 H1 HOH B2825 38.595 53.132 29.186 1.00 0.00 H +HETATM20895 H2 HOH B2825 -23.137 35.710 -43.131 1.00 0.00 H +HETATM20896 H2 HOH B2825 38.021 54.196 28.275 1.00 0.00 H +HETATM20897 O HOH B2826 5.237 37.682 -27.822 1.00 0.00 O +HETATM20898 O HOH B2826 39.709 50.786 27.046 1.00 0.00 O +HETATM20899 H1 HOH B2826 5.733 36.948 -28.186 1.00 0.00 H +HETATM20900 H1 HOH B2826 38.986 51.397 27.183 1.00 0.00 H +HETATM20901 H2 HOH B2826 5.893 38.361 -27.664 1.00 0.00 H +HETATM20902 H2 HOH B2826 40.315 50.966 27.766 1.00 0.00 H +HETATM20903 O HOH B2827 -2.006 24.444 -34.457 1.00 0.00 O +HETATM20904 O HOH B2827 38.098 42.083 26.341 1.00 0.00 O +HETATM20905 H1 HOH B2827 -2.632 24.480 -33.734 1.00 0.00 H +HETATM20906 H1 HOH B2827 37.549 42.821 26.074 1.00 0.00 H +HETATM20907 H2 HOH B2827 -1.234 24.906 -34.129 1.00 0.00 H +HETATM20908 H2 HOH B2827 37.510 41.328 26.322 1.00 0.00 H +HETATM20909 O HOH B2828 -22.860 28.874 -29.539 1.00 0.00 O +HETATM20910 O HOH B2828 38.648 55.904 28.451 1.00 0.00 O +HETATM20911 H1 HOH B2828 -23.550 29.259 -30.079 1.00 0.00 H +HETATM20912 H1 HOH B2828 38.603 55.974 29.405 1.00 0.00 H +HETATM20913 H2 HOH B2828 -22.367 28.317 -30.142 1.00 0.00 H +HETATM20914 H2 HOH B2828 38.737 56.808 28.148 1.00 0.00 H +HETATM20915 O HOH B2829 -20.427 36.681 -24.999 1.00 0.00 O +HETATM20916 O HOH B2829 45.123 55.745 20.729 1.00 0.00 O +HETATM20917 H1 HOH B2829 -20.609 36.634 -25.937 1.00 0.00 H +HETATM20918 H1 HOH B2829 45.394 55.613 21.638 1.00 0.00 H +HETATM20919 H2 HOH B2829 -19.919 37.486 -24.894 1.00 0.00 H +HETATM20920 H2 HOH B2829 45.534 56.571 20.474 1.00 0.00 H +HETATM20921 O HOH B2830 -11.092 31.866 -27.533 1.00 0.00 O +HETATM20922 O HOH B2830 43.648 40.865 30.918 1.00 0.00 O +HETATM20923 H1 HOH B2830 -12.044 31.773 -27.508 1.00 0.00 H +HETATM20924 H1 HOH B2830 43.815 41.618 30.351 1.00 0.00 H +HETATM20925 H2 HOH B2830 -10.852 31.640 -28.431 1.00 0.00 H +HETATM20926 H2 HOH B2830 44.213 41.008 31.679 1.00 0.00 H +HETATM20927 O HOH B2831 -11.416 31.180 -36.781 1.00 0.00 O +HETATM20928 O HOH B2831 41.431 55.892 21.167 1.00 0.00 O +HETATM20929 H1 HOH B2831 -10.886 31.620 -37.446 1.00 0.00 H +HETATM20930 H1 HOH B2831 42.223 55.456 20.853 1.00 0.00 H +HETATM20931 H2 HOH B2831 -11.969 30.575 -37.276 1.00 0.00 H +HETATM20932 H2 HOH B2831 41.246 55.475 22.009 1.00 0.00 H +HETATM20933 O HOH B2832 -20.931 15.995 -41.240 1.00 0.00 O +HETATM20934 O HOH B2832 51.263 51.465 20.578 1.00 0.00 O +HETATM20935 H1 HOH B2832 -20.369 16.662 -41.635 1.00 0.00 H +HETATM20936 H1 HOH B2832 52.083 50.988 20.701 1.00 0.00 H +HETATM20937 H2 HOH B2832 -20.396 15.613 -40.544 1.00 0.00 H +HETATM20938 H2 HOH B2832 51.092 51.873 21.428 1.00 0.00 H +HETATM20939 O HOH B2833 -7.360 33.412 -43.046 1.00 0.00 O +HETATM20940 O HOH B2833 49.249 54.872 28.111 1.00 0.00 O +HETATM20941 H1 HOH B2833 -6.905 34.182 -42.705 1.00 0.00 H +HETATM20942 H1 HOH B2833 48.464 55.184 28.561 1.00 0.00 H +HETATM20943 H2 HOH B2833 -8.231 33.732 -43.282 1.00 0.00 H +HETATM20944 H2 HOH B2833 49.129 55.145 27.202 1.00 0.00 H +HETATM20945 O HOH B2834 -17.177 32.289 -15.032 1.00 0.00 O +HETATM20946 O HOH B2834 42.363 50.223 33.767 1.00 0.00 O +HETATM20947 H1 HOH B2834 -17.764 32.179 -15.780 1.00 0.00 H +HETATM20948 H1 HOH B2834 43.299 50.026 33.729 1.00 0.00 H +HETATM20949 H2 HOH B2834 -16.298 32.214 -15.405 1.00 0.00 H +HETATM20950 H2 HOH B2834 41.959 49.412 34.076 1.00 0.00 H +HETATM20951 O HOH B2835 -6.113 22.412 -35.709 1.00 0.00 O +HETATM20952 O HOH B2835 49.072 40.378 21.980 1.00 0.00 O +HETATM20953 H1 HOH B2835 -6.665 21.784 -36.175 1.00 0.00 H +HETATM20954 H1 HOH B2835 49.889 40.357 22.477 1.00 0.00 H +HETATM20955 H2 HOH B2835 -6.713 22.864 -35.116 1.00 0.00 H +HETATM20956 H2 HOH B2835 49.346 40.324 21.064 1.00 0.00 H +HETATM20957 O HOH B2836 -24.235 13.373 -37.308 1.00 0.00 O +HETATM20958 O HOH B2836 43.759 57.136 26.539 1.00 0.00 O +HETATM20959 H1 HOH B2836 -24.380 12.459 -37.550 1.00 0.00 H +HETATM20960 H1 HOH B2836 43.740 58.054 26.266 1.00 0.00 H +HETATM20961 H2 HOH B2836 -24.299 13.381 -36.353 1.00 0.00 H +HETATM20962 H2 HOH B2836 43.625 57.165 27.486 1.00 0.00 H +HETATM20963 O HOH B2837 -9.032 30.667 -15.011 1.00 0.00 O +HETATM20964 O HOH B2837 47.489 48.685 17.673 1.00 0.00 O +HETATM20965 H1 HOH B2837 -9.664 31.343 -15.253 1.00 0.00 H +HETATM20966 H1 HOH B2837 47.101 49.516 17.401 1.00 0.00 H +HETATM20967 H2 HOH B2837 -8.192 30.998 -15.331 1.00 0.00 H +HETATM20968 H2 HOH B2837 48.433 48.840 17.647 1.00 0.00 H +HETATM20969 O HOH B2838 -4.468 10.105 -16.830 1.00 0.00 O +HETATM20970 O HOH B2838 44.410 54.641 27.367 1.00 0.00 O +HETATM20971 H1 HOH B2838 -5.065 9.867 -16.121 1.00 0.00 H +HETATM20972 H1 HOH B2838 43.527 54.486 27.704 1.00 0.00 H +HETATM20973 H2 HOH B2838 -4.076 10.931 -16.547 1.00 0.00 H +HETATM20974 H2 HOH B2838 44.358 55.500 26.947 1.00 0.00 H +HETATM20975 O HOH B2839 2.004 32.962 -20.998 1.00 0.00 O +HETATM20976 O HOH B2839 50.360 44.844 23.591 1.00 0.00 O +HETATM20977 H1 HOH B2839 1.535 33.655 -21.462 1.00 0.00 H +HETATM20978 H1 HOH B2839 50.916 44.068 23.522 1.00 0.00 H +HETATM20979 H2 HOH B2839 2.870 32.944 -21.405 1.00 0.00 H +HETATM20980 H2 HOH B2839 50.896 45.483 24.061 1.00 0.00 H +HETATM20981 O HOH B2840 -15.676 14.750 -16.926 1.00 0.00 O +HETATM20982 O HOH B2840 49.304 51.854 25.166 1.00 0.00 O +HETATM20983 H1 HOH B2840 -15.806 14.649 -15.983 1.00 0.00 H +HETATM20984 H1 HOH B2840 48.586 52.261 25.652 1.00 0.00 H +HETATM20985 H2 HOH B2840 -16.405 15.301 -17.212 1.00 0.00 H +HETATM20986 H2 HOH B2840 49.019 50.951 25.029 1.00 0.00 H +HETATM20987 O HOH B2841 -19.317 10.814 -15.528 1.00 0.00 O +HETATM20988 O HOH B2841 40.060 39.784 26.007 1.00 0.00 O +HETATM20989 H1 HOH B2841 -19.135 11.623 -16.005 1.00 0.00 H +HETATM20990 H1 HOH B2841 40.582 40.143 26.724 1.00 0.00 H +HETATM20991 H2 HOH B2841 -19.448 10.157 -16.212 1.00 0.00 H +HETATM20992 H2 HOH B2841 39.336 40.402 25.904 1.00 0.00 H +HETATM20993 O HOH B2842 -11.756 31.863 -18.618 1.00 0.00 O +HETATM20994 O HOH B2842 38.826 55.101 24.850 1.00 0.00 O +HETATM20995 H1 HOH B2842 -11.659 31.584 -17.707 1.00 0.00 H +HETATM20996 H1 HOH B2842 38.228 55.228 24.114 1.00 0.00 H +HETATM20997 H2 HOH B2842 -11.232 31.237 -19.118 1.00 0.00 H +HETATM20998 H2 HOH B2842 38.354 54.521 25.446 1.00 0.00 H +HETATM20999 O HOH B2843 -19.624 36.244 -41.064 1.00 0.00 O +HETATM21000 O HOH B2843 49.120 50.062 32.276 1.00 0.00 O +HETATM21001 H1 HOH B2843 -19.541 35.523 -40.440 1.00 0.00 H +HETATM21002 H1 HOH B2843 49.746 50.776 32.396 1.00 0.00 H +HETATM21003 H2 HOH B2843 -20.444 36.675 -40.826 1.00 0.00 H +HETATM21004 H2 HOH B2843 49.639 49.349 31.901 1.00 0.00 H +HETATM21005 O HOH B2844 -15.096 36.277 -28.442 1.00 0.00 O +HETATM21006 O HOH B2844 37.822 42.247 31.875 1.00 0.00 O +HETATM21007 H1 HOH B2844 -14.641 36.071 -27.626 1.00 0.00 H +HETATM21008 H1 HOH B2844 37.614 41.829 31.039 1.00 0.00 H +HETATM21009 H2 HOH B2844 -15.263 37.219 -28.393 1.00 0.00 H +HETATM21010 H2 HOH B2844 38.387 42.984 31.640 1.00 0.00 H +HETATM21011 O HOH B2845 -1.000 39.168 -26.174 1.00 0.00 O +HETATM21012 O HOH B2845 46.836 53.045 26.486 1.00 0.00 O +HETATM21013 H1 HOH B2845 -1.064 38.213 -26.159 1.00 0.00 H +HETATM21014 H1 HOH B2845 47.121 53.000 27.398 1.00 0.00 H +HETATM21015 H2 HOH B2845 -1.377 39.420 -27.016 1.00 0.00 H +HETATM21016 H2 HOH B2845 46.097 53.653 26.495 1.00 0.00 H +HETATM21017 O HOH B2846 -8.116 33.263 -20.687 1.00 0.00 O +HETATM21018 O HOH B2846 40.917 56.411 18.099 1.00 0.00 O +HETATM21019 H1 HOH B2846 -8.467 33.367 -21.571 1.00 0.00 H +HETATM21020 H1 HOH B2846 41.826 56.215 18.328 1.00 0.00 H +HETATM21021 H2 HOH B2846 -8.876 33.370 -20.113 1.00 0.00 H +HETATM21022 H2 HOH B2846 40.723 55.825 17.368 1.00 0.00 H +HETATM21023 O HOH B2847 -17.377 25.809 -22.411 1.00 0.00 O +HETATM21024 O HOH B2847 41.589 41.110 27.694 1.00 0.00 O +HETATM21025 H1 HOH B2847 -17.951 25.551 -21.689 1.00 0.00 H +HETATM21026 H1 HOH B2847 42.337 41.705 27.738 1.00 0.00 H +HETATM21027 H2 HOH B2847 -17.378 26.766 -22.387 1.00 0.00 H +HETATM21028 H2 HOH B2847 40.830 41.664 27.878 1.00 0.00 H +HETATM21029 O HOH B2848 -7.961 37.745 -27.105 1.00 0.00 O +HETATM21030 O HOH B2848 49.665 49.116 26.887 1.00 0.00 O +HETATM21031 H1 HOH B2848 -7.579 38.267 -26.401 1.00 0.00 H +HETATM21032 H1 HOH B2848 48.714 49.042 26.805 1.00 0.00 H +HETATM21033 H2 HOH B2848 -7.390 37.902 -27.858 1.00 0.00 H +HETATM21034 H2 HOH B2848 50.005 48.333 26.453 1.00 0.00 H +HETATM21035 O HOH B2849 -10.230 33.973 -19.061 1.00 0.00 O +HETATM21036 O HOH B2849 41.710 51.570 19.981 1.00 0.00 O +HETATM21037 H1 HOH B2849 -10.741 33.192 -18.851 1.00 0.00 H +HETATM21038 H1 HOH B2849 40.890 52.063 19.944 1.00 0.00 H +HETATM21039 H2 HOH B2849 -10.790 34.474 -19.654 1.00 0.00 H +HETATM21040 H2 HOH B2849 42.348 52.192 20.330 1.00 0.00 H +HETATM21041 O HOH B2850 -10.834 26.811 -20.799 1.00 0.00 O +HETATM21042 O HOH B2850 51.724 50.561 26.437 1.00 0.00 O +HETATM21043 H1 HOH B2850 -10.271 26.201 -20.322 1.00 0.00 H +HETATM21044 H1 HOH B2850 50.935 50.172 26.814 1.00 0.00 H +HETATM21045 H2 HOH B2850 -10.943 26.412 -21.662 1.00 0.00 H +HETATM21046 H2 HOH B2850 51.961 49.976 25.718 1.00 0.00 H +HETATM21047 O HOH B2851 -10.889 29.294 -19.621 1.00 0.00 O +HETATM21048 O HOH B2851 47.508 51.755 19.995 1.00 0.00 O +HETATM21049 H1 HOH B2851 -10.770 28.485 -20.119 1.00 0.00 H +HETATM21050 H1 HOH B2851 47.224 51.777 20.908 1.00 0.00 H +HETATM21051 H2 HOH B2851 -10.176 29.291 -18.983 1.00 0.00 H +HETATM21052 H2 HOH B2851 47.912 50.894 19.889 1.00 0.00 H +HETATM21053 O HOH B2852 -18.854 30.678 -42.511 1.00 0.00 O +HETATM21054 O HOH B2852 42.010 43.692 23.133 1.00 0.00 O +HETATM21055 H1 HOH B2852 -19.759 30.717 -42.821 1.00 0.00 H +HETATM21056 H1 HOH B2852 42.452 43.975 23.933 1.00 0.00 H +HETATM21057 H2 HOH B2852 -18.503 31.551 -42.685 1.00 0.00 H +HETATM21058 H2 HOH B2852 42.405 44.222 22.440 1.00 0.00 H +HETATM21059 O HOH B2853 -20.452 33.547 -15.241 1.00 0.00 O +HETATM21060 O HOH B2853 42.060 49.055 26.523 1.00 0.00 O +HETATM21061 H1 HOH B2853 -20.597 32.611 -15.381 1.00 0.00 H +HETATM21062 H1 HOH B2853 41.282 49.610 26.466 1.00 0.00 H +HETATM21063 H2 HOH B2853 -19.765 33.587 -14.576 1.00 0.00 H +HETATM21064 H2 HOH B2853 41.821 48.257 26.051 1.00 0.00 H +HETATM21065 O HOH B2854 -3.272 37.011 -16.867 1.00 0.00 O +HETATM21066 O HOH B2854 50.192 51.146 29.360 1.00 0.00 O +HETATM21067 H1 HOH B2854 -3.620 37.153 -17.747 1.00 0.00 H +HETATM21068 H1 HOH B2854 50.941 51.736 29.271 1.00 0.00 H +HETATM21069 H2 HOH B2854 -3.022 37.884 -16.564 1.00 0.00 H +HETATM21070 H2 HOH B2854 50.470 50.339 28.926 1.00 0.00 H +HETATM21071 O HOH B2855 -9.674 35.598 -23.502 1.00 0.00 O +HETATM21072 O HOH B2855 46.161 44.651 27.940 1.00 0.00 O +HETATM21073 H1 HOH B2855 -9.544 35.608 -24.451 1.00 0.00 H +HETATM21074 H1 HOH B2855 46.075 45.322 27.262 1.00 0.00 H +HETATM21075 H2 HOH B2855 -9.735 34.670 -23.278 1.00 0.00 H +HETATM21076 H2 HOH B2855 47.008 44.829 28.348 1.00 0.00 H +HETATM21077 O HOH B2856 -12.714 39.302 -18.022 1.00 0.00 O +HETATM21078 O HOH B2856 43.630 53.615 21.142 1.00 0.00 O +HETATM21079 H1 HOH B2856 -12.852 40.090 -17.496 1.00 0.00 H +HETATM21080 H1 HOH B2856 44.312 54.229 20.871 1.00 0.00 H +HETATM21081 H2 HOH B2856 -11.778 39.119 -17.939 1.00 0.00 H +HETATM21082 H2 HOH B2856 43.554 53.742 22.088 1.00 0.00 H +HETATM21083 O HOH B2857 -18.745 35.346 -21.078 1.00 0.00 O +HETATM21084 O HOH B2857 45.278 51.656 24.731 1.00 0.00 O +HETATM21085 H1 HOH B2857 -18.237 35.741 -21.787 1.00 0.00 H +HETATM21086 H1 HOH B2857 46.032 52.092 25.128 1.00 0.00 H +HETATM21087 H2 HOH B2857 -19.105 34.545 -21.458 1.00 0.00 H +HETATM21088 H2 HOH B2857 44.906 51.128 25.437 1.00 0.00 H +HETATM21089 O HOH B2858 -15.912 12.368 -18.216 1.00 0.00 O +HETATM21090 O HOH B2858 43.452 49.519 18.757 1.00 0.00 O +HETATM21091 H1 HOH B2858 -16.280 11.626 -17.737 1.00 0.00 H +HETATM21092 H1 HOH B2858 44.327 49.209 18.989 1.00 0.00 H +HETATM21093 H2 HOH B2858 -15.903 13.083 -17.580 1.00 0.00 H +HETATM21094 H2 HOH B2858 42.998 49.608 19.595 1.00 0.00 H +HETATM21095 O HOH B2859 -20.802 30.787 -15.214 1.00 0.00 O +HETATM21096 O HOH B2859 41.004 45.665 21.395 1.00 0.00 O +HETATM21097 H1 HOH B2859 -21.676 30.674 -15.587 1.00 0.00 H +HETATM21098 H1 HOH B2859 41.566 46.407 21.172 1.00 0.00 H +HETATM21099 H2 HOH B2859 -20.208 30.475 -15.895 1.00 0.00 H +HETATM21100 H2 HOH B2859 40.755 45.818 22.307 1.00 0.00 H +HETATM21101 O HOH B2860 0.149 26.815 -20.756 1.00 0.00 O +HETATM21102 O HOH B2860 52.687 44.105 20.549 1.00 0.00 O +HETATM21103 H1 HOH B2860 0.749 26.121 -20.483 1.00 0.00 H +HETATM21104 H1 HOH B2860 52.951 43.242 20.868 1.00 0.00 H +HETATM21105 H2 HOH B2860 -0.679 26.601 -20.327 1.00 0.00 H +HETATM21106 H2 HOH B2860 51.961 43.927 19.950 1.00 0.00 H +HETATM21107 O HOH B2861 -12.674 29.893 -13.372 1.00 0.00 O +HETATM21108 O HOH B2861 44.928 44.563 33.534 1.00 0.00 O +HETATM21109 H1 HOH B2861 -13.562 29.713 -13.681 1.00 0.00 H +HETATM21110 H1 HOH B2861 44.106 44.580 33.044 1.00 0.00 H +HETATM21111 H2 HOH B2861 -12.363 29.055 -13.032 1.00 0.00 H +HETATM21112 H2 HOH B2861 44.659 44.524 34.452 1.00 0.00 H +HETATM21113 O HOH B2862 -13.735 30.889 -27.397 1.00 0.00 O +HETATM21114 O HOH B2862 45.913 49.701 29.453 1.00 0.00 O +HETATM21115 H1 HOH B2862 -13.321 30.140 -26.969 1.00 0.00 H +HETATM21116 H1 HOH B2862 46.469 48.929 29.345 1.00 0.00 H +HETATM21117 H2 HOH B2862 -13.483 30.810 -28.317 1.00 0.00 H +HETATM21118 H2 HOH B2862 45.811 49.792 30.401 1.00 0.00 H +HETATM21119 O HOH B2863 -16.571 27.421 -16.179 1.00 0.00 O +HETATM21120 O HOH B2863 39.183 52.596 20.130 1.00 0.00 O +HETATM21121 H1 HOH B2863 -16.421 27.907 -15.368 1.00 0.00 H +HETATM21122 H1 HOH B2863 38.350 52.228 20.427 1.00 0.00 H +HETATM21123 H2 HOH B2863 -15.701 27.127 -16.448 1.00 0.00 H +HETATM21124 H2 HOH B2863 39.090 53.539 20.266 1.00 0.00 H +HETATM21125 O HOH B2864 -9.678 37.415 -13.691 1.00 0.00 O +HETATM21126 O HOH B2864 38.264 49.002 29.510 1.00 0.00 O +HETATM21127 H1 HOH B2864 -10.576 37.175 -13.464 1.00 0.00 H +HETATM21128 H1 HOH B2864 37.753 49.623 30.028 1.00 0.00 H +HETATM21129 H2 HOH B2864 -9.769 38.007 -14.438 1.00 0.00 H +HETATM21130 H2 HOH B2864 37.612 48.421 29.120 1.00 0.00 H +HETATM21131 O HOH B2865 -9.770 38.618 -19.635 1.00 0.00 O +HETATM21132 O HOH B2865 45.748 41.577 20.267 1.00 0.00 O +HETATM21133 H1 HOH B2865 -9.223 38.177 -18.984 1.00 0.00 H +HETATM21134 H1 HOH B2865 45.198 41.648 19.486 1.00 0.00 H +HETATM21135 H2 HOH B2865 -9.723 39.544 -19.400 1.00 0.00 H +HETATM21136 H2 HOH B2865 46.602 41.908 19.989 1.00 0.00 H +HETATM21137 O HOH B2866 -16.360 35.427 -14.036 1.00 0.00 O +HETATM21138 O HOH B2866 40.785 51.283 31.973 1.00 0.00 O +HETATM21139 H1 HOH B2866 -17.025 35.812 -13.465 1.00 0.00 H +HETATM21140 H1 HOH B2866 40.021 50.863 32.367 1.00 0.00 H +HETATM21141 H2 HOH B2866 -16.803 35.310 -14.876 1.00 0.00 H +HETATM21142 H2 HOH B2866 41.535 50.837 32.368 1.00 0.00 H +HETATM21143 O HOH B2867 -7.136 35.654 -18.915 1.00 0.00 O +HETATM21144 O HOH B2867 43.430 56.358 23.919 1.00 0.00 O +HETATM21145 H1 HOH B2867 -6.380 35.571 -19.496 1.00 0.00 H +HETATM21146 H1 HOH B2867 43.243 55.428 24.044 1.00 0.00 H +HETATM21147 H2 HOH B2867 -7.728 34.954 -19.190 1.00 0.00 H +HETATM21148 H2 HOH B2867 43.461 56.719 24.805 1.00 0.00 H +HETATM21149 O HOH B2868 -7.989 34.842 -26.622 1.00 0.00 O +HETATM21150 O HOH B2868 48.662 54.216 20.096 1.00 0.00 O +HETATM21151 H1 HOH B2868 -8.391 34.793 -27.489 1.00 0.00 H +HETATM21152 H1 HOH B2868 49.058 54.491 19.270 1.00 0.00 H +HETATM21153 H2 HOH B2868 -7.678 35.744 -26.552 1.00 0.00 H +HETATM21154 H2 HOH B2868 48.230 53.387 19.891 1.00 0.00 H +HETATM21155 O HOH B2869 -24.474 35.506 -20.190 1.00 0.00 O +HETATM21156 O HOH B2869 42.839 47.820 22.241 1.00 0.00 O +HETATM21157 H1 HOH B2869 -24.587 34.710 -19.671 1.00 0.00 H +HETATM21158 H1 HOH B2869 42.270 48.572 22.406 1.00 0.00 H +HETATM21159 H2 HOH B2869 -23.534 35.546 -20.367 1.00 0.00 H +HETATM21160 H2 HOH B2869 43.597 47.963 22.807 1.00 0.00 H +HETATM21161 O HOH B2870 -15.639 35.100 -40.361 1.00 0.00 O +HETATM21162 O HOH B2870 42.537 44.384 32.326 1.00 0.00 O +HETATM21163 H1 HOH B2870 -14.919 35.170 -40.987 1.00 0.00 H +HETATM21164 H1 HOH B2870 42.055 44.936 31.711 1.00 0.00 H +HETATM21165 H2 HOH B2870 -16.079 35.949 -40.406 1.00 0.00 H +HETATM21166 H2 HOH B2870 41.910 44.199 33.025 1.00 0.00 H +HETATM21167 O HOH B2871 2.399 13.479 -20.418 1.00 0.00 O +HETATM21168 O HOH B2871 51.780 56.649 23.768 1.00 0.00 O +HETATM21169 H1 HOH B2871 2.401 12.651 -19.938 1.00 0.00 H +HETATM21170 H1 HOH B2871 51.075 56.355 23.190 1.00 0.00 H +HETATM21171 H2 HOH B2871 2.983 14.048 -19.918 1.00 0.00 H +HETATM21172 H2 HOH B2871 51.338 56.891 24.582 1.00 0.00 H +HETATM21173 O HOH B2872 -18.886 26.842 -17.686 1.00 0.00 O +HETATM21174 O HOH B2872 51.071 39.975 30.084 1.00 0.00 O +HETATM21175 H1 HOH B2872 -18.995 25.935 -17.398 1.00 0.00 H +HETATM21176 H1 HOH B2872 51.736 39.325 30.313 1.00 0.00 H +HETATM21177 H2 HOH B2872 -18.028 27.099 -17.348 1.00 0.00 H +HETATM21178 H2 HOH B2872 51.216 40.694 30.698 1.00 0.00 H +HETATM21179 O HOH B2873 -14.453 13.368 -21.321 1.00 0.00 O +HETATM21180 O HOH B2873 50.944 51.869 33.189 1.00 0.00 O +HETATM21181 H1 HOH B2873 -15.257 13.275 -20.810 1.00 0.00 H +HETATM21182 H1 HOH B2873 50.563 52.627 33.633 1.00 0.00 H +HETATM21183 H2 HOH B2873 -13.863 12.704 -20.965 1.00 0.00 H +HETATM21184 H2 HOH B2873 51.801 51.756 33.600 1.00 0.00 H +HETATM21185 O HOH B2874 -13.034 38.766 -15.247 1.00 0.00 O +HETATM21186 O HOH B2874 46.405 49.781 32.210 1.00 0.00 O +HETATM21187 H1 HOH B2874 -13.984 38.760 -15.365 1.00 0.00 H +HETATM21188 H1 HOH B2874 47.338 49.974 32.116 1.00 0.00 H +HETATM21189 H2 HOH B2874 -12.681 38.611 -16.123 1.00 0.00 H +HETATM21190 H2 HOH B2874 46.375 49.003 32.766 1.00 0.00 H +HETATM21191 O HOH B2875 -15.888 22.471 -30.370 1.00 0.00 O +HETATM21192 O HOH B2875 51.462 43.125 18.348 1.00 0.00 O +HETATM21193 H1 HOH B2875 -15.614 23.025 -31.100 1.00 0.00 H +HETATM21194 H1 HOH B2875 52.021 42.349 18.310 1.00 0.00 H +HETATM21195 H2 HOH B2875 -15.123 21.927 -30.181 1.00 0.00 H +HETATM21196 H2 HOH B2875 51.117 43.216 17.460 1.00 0.00 H +HETATM21197 O HOH B2876 -19.503 31.820 -38.652 1.00 0.00 O +HETATM21198 O HOH B2876 46.147 46.992 32.782 1.00 0.00 O +HETATM21199 H1 HOH B2876 -18.888 32.151 -39.307 1.00 0.00 H +HETATM21200 H1 HOH B2876 46.172 46.138 33.214 1.00 0.00 H +HETATM21201 H2 HOH B2876 -18.984 31.749 -37.850 1.00 0.00 H +HETATM21202 H2 HOH B2876 45.769 46.814 31.921 1.00 0.00 H +HETATM21203 O HOH B2877 -23.188 33.682 -40.863 1.00 0.00 O +HETATM21204 O HOH B2877 36.750 45.868 26.496 1.00 0.00 O +HETATM21205 H1 HOH B2877 -22.668 33.186 -41.495 1.00 0.00 H +HETATM21206 H1 HOH B2877 36.277 46.135 25.708 1.00 0.00 H +HETATM21207 H2 HOH B2877 -22.750 33.536 -40.025 1.00 0.00 H +HETATM21208 H2 HOH B2877 37.549 46.395 26.487 1.00 0.00 H +HETATM21209 O HOH B2878 -23.096 30.735 -20.819 1.00 0.00 O +HETATM21210 O HOH B2878 49.595 55.346 22.646 1.00 0.00 O +HETATM21211 H1 HOH B2878 -22.846 30.067 -21.457 1.00 0.00 H +HETATM21212 H1 HOH B2878 49.746 54.408 22.532 1.00 0.00 H +HETATM21213 H2 HOH B2878 -22.410 31.399 -20.885 1.00 0.00 H +HETATM21214 H2 HOH B2878 49.011 55.584 21.926 1.00 0.00 H +HETATM21215 O HOH B2879 -16.959 36.016 -23.088 1.00 0.00 O +HETATM21216 O HOH B2879 37.796 44.491 28.945 1.00 0.00 O +HETATM21217 H1 HOH B2879 -16.947 36.463 -23.934 1.00 0.00 H +HETATM21218 H1 HOH B2879 37.320 44.832 28.188 1.00 0.00 H +HETATM21219 H2 HOH B2879 -16.130 36.261 -22.676 1.00 0.00 H +HETATM21220 H2 HOH B2879 37.472 45.005 29.684 1.00 0.00 H +HETATM21221 O HOH B2880 -13.527 12.005 -15.016 1.00 0.00 O +HETATM21222 O HOH B2880 49.488 46.553 19.325 1.00 0.00 O +HETATM21223 H1 HOH B2880 -14.407 11.806 -15.336 1.00 0.00 H +HETATM21224 H1 HOH B2880 48.696 47.016 19.049 1.00 0.00 H +HETATM21225 H2 HOH B2880 -13.651 12.224 -14.093 1.00 0.00 H +HETATM21226 H2 HOH B2880 49.179 45.908 19.961 1.00 0.00 H +HETATM21227 O HOH B2881 -12.211 30.908 -15.973 1.00 0.00 O +HETATM21228 O HOH B2881 48.719 44.940 21.519 1.00 0.00 O +HETATM21229 H1 HOH B2881 -13.018 31.403 -16.117 1.00 0.00 H +HETATM21230 H1 HOH B2881 49.311 44.931 22.271 1.00 0.00 H +HETATM21231 H2 HOH B2881 -11.933 31.154 -15.091 1.00 0.00 H +HETATM21232 H2 HOH B2881 48.026 44.322 21.752 1.00 0.00 H +HETATM21233 O HOH B2882 -2.726 35.672 -23.897 1.00 0.00 O +HETATM21234 O HOH B2882 44.795 45.252 22.603 1.00 0.00 O +HETATM21235 H1 HOH B2882 -2.488 35.303 -24.747 1.00 0.00 H +HETATM21236 H1 HOH B2882 44.479 45.485 21.730 1.00 0.00 H +HETATM21237 H2 HOH B2882 -3.234 34.981 -23.470 1.00 0.00 H +HETATM21238 H2 HOH B2882 45.047 44.332 22.530 1.00 0.00 H +HETATM21239 O HOH B2883 -22.462 35.857 -16.707 1.00 0.00 O +HETATM21240 O HOH B2883 38.875 55.298 20.065 1.00 0.00 O +HETATM21241 H1 HOH B2883 -23.342 36.195 -16.869 1.00 0.00 H +HETATM21242 H1 HOH B2883 39.264 55.956 19.489 1.00 0.00 H +HETATM21243 H2 HOH B2883 -22.562 35.281 -15.949 1.00 0.00 H +HETATM21244 H2 HOH B2883 39.428 55.306 20.846 1.00 0.00 H +HETATM21245 O HOH B2884 2.129 33.224 -39.255 1.00 0.00 O +HETATM21246 O HOH B2884 48.484 41.866 26.463 1.00 0.00 O +HETATM21247 H1 HOH B2884 2.896 33.110 -39.816 1.00 0.00 H +HETATM21248 H1 HOH B2884 49.262 41.370 26.719 1.00 0.00 H +HETATM21249 H2 HOH B2884 1.781 34.082 -39.496 1.00 0.00 H +HETATM21250 H2 HOH B2884 48.267 42.388 27.235 1.00 0.00 H +HETATM21251 O HOH B2885 -12.265 38.151 -20.993 1.00 0.00 O +HETATM21252 O HOH B2885 36.243 54.557 19.288 1.00 0.00 O +HETATM21253 H1 HOH B2885 -11.509 38.162 -20.406 1.00 0.00 H +HETATM21254 H1 HOH B2885 35.614 55.268 19.407 1.00 0.00 H +HETATM21255 H2 HOH B2885 -12.458 39.075 -21.153 1.00 0.00 H +HETATM21256 H2 HOH B2885 37.094 54.957 19.465 1.00 0.00 H +HETATM21257 O HOH B2886 -17.467 39.473 -18.743 1.00 0.00 O +HETATM21258 O HOH B2886 36.410 56.501 32.772 1.00 0.00 O +HETATM21259 H1 HOH B2886 -16.967 38.939 -18.126 1.00 0.00 H +HETATM21260 H1 HOH B2886 35.806 56.067 33.375 1.00 0.00 H +HETATM21261 H2 HOH B2886 -16.835 39.714 -19.420 1.00 0.00 H +HETATM21262 H2 HOH B2886 35.935 57.276 32.473 1.00 0.00 H +HETATM21263 O HOH B2887 -8.493 11.918 -21.446 1.00 0.00 O +HETATM21264 O HOH B2887 46.061 41.258 32.577 1.00 0.00 O +HETATM21265 H1 HOH B2887 -8.857 11.770 -20.573 1.00 0.00 H +HETATM21266 H1 HOH B2887 46.227 41.286 33.520 1.00 0.00 H +HETATM21267 H2 HOH B2887 -7.589 11.610 -21.384 1.00 0.00 H +HETATM21268 H2 HOH B2887 46.336 42.118 32.260 1.00 0.00 H +HETATM21269 O HOH B2888 -15.477 31.485 -23.288 1.00 0.00 O +HETATM21270 O HOH B2888 49.272 40.257 18.702 1.00 0.00 O +HETATM21271 H1 HOH B2888 -16.141 31.405 -23.973 1.00 0.00 H +HETATM21272 H1 HOH B2888 48.491 40.034 18.196 1.00 0.00 H +HETATM21273 H2 HOH B2888 -15.386 30.599 -22.937 1.00 0.00 H +HETATM21274 H2 HOH B2888 49.277 41.214 18.728 1.00 0.00 H +HETATM21275 O HOH B2889 -5.031 29.213 -22.808 1.00 0.00 O +HETATM21276 O HOH B2889 38.802 40.397 21.429 1.00 0.00 O +HETATM21277 H1 HOH B2889 -5.343 28.926 -23.666 1.00 0.00 H +HETATM21278 H1 HOH B2889 39.757 40.464 21.423 1.00 0.00 H +HETATM21279 H2 HOH B2889 -5.828 29.402 -22.313 1.00 0.00 H +HETATM21280 H2 HOH B2889 38.506 41.222 21.813 1.00 0.00 H +HETATM21281 O HOH B2890 -9.837 13.171 -14.408 1.00 0.00 O +HETATM21282 O HOH B2890 48.579 41.119 29.390 1.00 0.00 O +HETATM21283 H1 HOH B2890 -10.200 12.302 -14.584 1.00 0.00 H +HETATM21284 H1 HOH B2890 49.202 40.419 29.587 1.00 0.00 H +HETATM21285 H2 HOH B2890 -9.318 13.375 -15.186 1.00 0.00 H +HETATM21286 H2 HOH B2890 47.735 40.778 29.685 1.00 0.00 H +HETATM21287 O HOH B2891 -7.270 25.539 -17.238 1.00 0.00 O +HETATM21288 O HOH B2891 52.294 52.097 18.052 1.00 0.00 O +HETATM21289 H1 HOH B2891 -6.597 26.219 -17.280 1.00 0.00 H +HETATM21290 H1 HOH B2891 51.772 52.852 17.779 1.00 0.00 H +HETATM21291 H2 HOH B2891 -8.078 26.013 -17.043 1.00 0.00 H +HETATM21292 H2 HOH B2891 51.860 51.779 18.844 1.00 0.00 H +HETATM21293 O HOH B2892 -11.307 11.368 -23.145 1.00 0.00 O +HETATM21294 O HOH B2892 50.129 52.666 22.727 1.00 0.00 O +HETATM21295 H1 HOH B2892 -10.407 11.418 -22.822 1.00 0.00 H +HETATM21296 H1 HOH B2892 50.001 52.488 23.659 1.00 0.00 H +HETATM21297 H2 HOH B2892 -11.432 10.445 -23.365 1.00 0.00 H +HETATM21298 H2 HOH B2892 49.246 52.655 22.357 1.00 0.00 H +HETATM21299 O HOH B2893 -16.119 11.081 -15.002 1.00 0.00 O +HETATM21300 O HOH B2893 43.986 43.992 18.715 1.00 0.00 O +HETATM21301 H1 HOH B2893 -16.776 11.222 -14.320 1.00 0.00 H +HETATM21302 H1 HOH B2893 44.077 44.635 19.418 1.00 0.00 H +HETATM21303 H2 HOH B2893 -16.183 10.147 -15.206 1.00 0.00 H +HETATM21304 H2 HOH B2893 43.165 43.538 18.909 1.00 0.00 H +HETATM21305 O HOH B2894 -14.236 31.828 -19.979 1.00 0.00 O +HETATM21306 O HOH B2894 39.069 45.995 18.760 1.00 0.00 O +HETATM21307 H1 HOH B2894 -14.076 32.313 -20.789 1.00 0.00 H +HETATM21308 H1 HOH B2894 39.631 46.662 18.365 1.00 0.00 H +HETATM21309 H2 HOH B2894 -13.376 31.763 -19.564 1.00 0.00 H +HETATM21310 H2 HOH B2894 39.604 45.613 19.456 1.00 0.00 H +HETATM21311 O HOH B2895 -5.885 17.842 -41.538 1.00 0.00 O +HETATM21312 O HOH B2895 35.765 43.373 22.692 1.00 0.00 O +HETATM21313 H1 HOH B2895 -5.172 18.196 -41.007 1.00 0.00 H +HETATM21314 H1 HOH B2895 35.620 42.459 22.450 1.00 0.00 H +HETATM21315 H2 HOH B2895 -6.321 18.614 -41.900 1.00 0.00 H +HETATM21316 H2 HOH B2895 35.701 43.381 23.647 1.00 0.00 H +HETATM21317 O HOH B2896 -9.240 27.075 -16.749 1.00 0.00 O +HETATM21318 O HOH B2896 44.112 52.471 29.630 1.00 0.00 O +HETATM21319 H1 HOH B2896 -9.131 27.506 -15.901 1.00 0.00 H +HETATM21320 H1 HOH B2896 44.386 53.025 28.900 1.00 0.00 H +HETATM21321 H2 HOH B2896 -9.827 26.341 -16.571 1.00 0.00 H +HETATM21322 H2 HOH B2896 44.877 51.927 29.819 1.00 0.00 H +HETATM21323 O HOH B2897 -17.093 36.225 -16.850 1.00 0.00 O +HETATM21324 O HOH B2897 44.714 40.990 18.030 1.00 0.00 O +HETATM21325 H1 HOH B2897 -18.018 36.099 -17.063 1.00 0.00 H +HETATM21326 H1 HOH B2897 44.030 40.320 18.006 1.00 0.00 H +HETATM21327 H2 HOH B2897 -16.652 36.240 -17.699 1.00 0.00 H +HETATM21328 H2 HOH B2897 44.301 41.768 17.657 1.00 0.00 H +HETATM21329 O HOH B2898 -9.919 30.724 -39.367 1.00 0.00 O +HETATM21330 O HOH B2898 48.461 56.675 30.720 1.00 0.00 O +HETATM21331 H1 HOH B2898 -10.004 30.581 -40.310 1.00 0.00 H +HETATM21332 H1 HOH B2898 48.093 55.795 30.792 1.00 0.00 H +HETATM21333 H2 HOH B2898 -9.349 30.016 -39.068 1.00 0.00 H +HETATM21334 H2 HOH B2898 47.822 57.160 30.197 1.00 0.00 H +HETATM21335 O HOH B2899 -17.232 37.361 -25.461 1.00 0.00 O +HETATM21336 O HOH B2899 50.299 47.610 22.210 1.00 0.00 O +HETATM21337 H1 HOH B2899 -17.543 37.090 -26.325 1.00 0.00 H +HETATM21338 H1 HOH B2899 50.991 47.489 21.560 1.00 0.00 H +HETATM21339 H2 HOH B2899 -17.831 38.060 -25.199 1.00 0.00 H +HETATM21340 H2 HOH B2899 50.028 46.721 22.439 1.00 0.00 H +HETATM21341 O HOH B2900 0.722 12.827 -17.741 1.00 0.00 O +HETATM21342 O HOH B2900 47.871 46.160 24.732 1.00 0.00 O +HETATM21343 H1 HOH B2900 0.388 12.508 -18.579 1.00 0.00 H +HETATM21344 H1 HOH B2900 48.692 45.733 24.489 1.00 0.00 H +HETATM21345 H2 HOH B2900 1.265 12.111 -17.411 1.00 0.00 H +HETATM21346 H2 HOH B2900 47.205 45.716 24.207 1.00 0.00 H +HETATM21347 O HOH B2901 -8.574 38.537 -39.892 1.00 0.00 O +HETATM21348 O HOH B2901 51.498 46.831 17.515 1.00 0.00 O +HETATM21349 H1 HOH B2901 -8.710 37.611 -40.092 1.00 0.00 H +HETATM21350 H1 HOH B2901 50.831 46.666 18.182 1.00 0.00 H +HETATM21351 H2 HOH B2901 -9.242 38.994 -40.403 1.00 0.00 H +HETATM21352 H2 HOH B2901 52.085 47.471 17.916 1.00 0.00 H +HETATM21353 O HOH B2902 -15.286 10.990 -41.970 1.00 0.00 O +HETATM21354 O HOH B2902 52.336 46.820 20.741 1.00 0.00 O +HETATM21355 H1 HOH B2902 -15.970 10.320 -41.994 1.00 0.00 H +HETATM21356 H1 HOH B2902 52.825 47.329 20.094 1.00 0.00 H +HETATM21357 H2 HOH B2902 -15.699 11.768 -42.343 1.00 0.00 H +HETATM21358 H2 HOH B2902 52.413 45.914 20.441 1.00 0.00 H +HETATM21359 O HOH B2903 -16.339 38.982 -32.608 1.00 0.00 O +HETATM21360 O HOH B2903 41.059 48.739 30.201 1.00 0.00 O +HETATM21361 H1 HOH B2903 -15.760 38.660 -31.918 1.00 0.00 H +HETATM21362 H1 HOH B2903 40.173 48.658 30.553 1.00 0.00 H +HETATM21363 H2 HOH B2903 -16.861 39.663 -32.184 1.00 0.00 H +HETATM21364 H2 HOH B2903 41.035 49.537 29.672 1.00 0.00 H +HETATM21365 O HOH B2904 -11.539 26.675 -29.280 1.00 0.00 O +HETATM21366 O HOH B2904 36.187 43.251 18.961 1.00 0.00 O +HETATM21367 H1 HOH B2904 -11.907 25.795 -29.208 1.00 0.00 H +HETATM21368 H1 HOH B2904 36.532 43.756 18.225 1.00 0.00 H +HETATM21369 H2 HOH B2904 -12.178 27.160 -29.803 1.00 0.00 H +HETATM21370 H2 HOH B2904 35.248 43.184 18.787 1.00 0.00 H +HETATM21371 O HOH B2905 -15.949 38.401 -15.348 1.00 0.00 O +HETATM21372 O HOH B2905 37.324 54.377 22.509 1.00 0.00 O +HETATM21373 H1 HOH B2905 -16.275 37.817 -16.033 1.00 0.00 H +HETATM21374 H1 HOH B2905 36.702 54.327 21.782 1.00 0.00 H +HETATM21375 H2 HOH B2905 -16.351 38.074 -14.543 1.00 0.00 H +HETATM21376 H2 HOH B2905 37.390 53.478 22.830 1.00 0.00 H +HETATM21377 O HOH B2906 -11.250 25.049 -16.786 1.00 0.00 O +HETATM21378 O HOH B2906 35.802 51.647 28.461 1.00 0.00 O +HETATM21379 H1 HOH B2906 -11.372 24.100 -16.809 1.00 0.00 H +HETATM21380 H1 HOH B2906 36.069 51.419 29.351 1.00 0.00 H +HETATM21381 H2 HOH B2906 -11.169 25.302 -17.706 1.00 0.00 H +HETATM21382 H2 HOH B2906 36.528 52.167 28.118 1.00 0.00 H +HETATM21383 O HOH B2907 -18.870 9.990 -22.248 1.00 0.00 O +HETATM21384 O HOH B2907 52.282 49.383 23.955 1.00 0.00 O +HETATM21385 H1 HOH B2907 -19.220 10.617 -21.615 1.00 0.00 H +HETATM21386 H1 HOH B2907 51.914 48.916 23.204 1.00 0.00 H +HETATM21387 H2 HOH B2907 -19.008 9.135 -21.839 1.00 0.00 H +HETATM21388 H2 HOH B2907 53.186 49.075 24.010 1.00 0.00 H +HETATM21389 O HOH B2908 -9.701 17.610 -37.790 1.00 0.00 O +HETATM21390 O HOH B2908 35.659 46.149 24.144 1.00 0.00 O +HETATM21391 H1 HOH B2908 -9.009 17.489 -38.440 1.00 0.00 H +HETATM21392 H1 HOH B2908 35.081 45.708 23.520 1.00 0.00 H +HETATM21393 H2 HOH B2908 -9.972 16.721 -37.561 1.00 0.00 H +HETATM21394 H2 HOH B2908 36.337 46.551 23.600 1.00 0.00 H +HETATM21395 O HOH B2909 -12.129 16.160 -35.268 1.00 0.00 O +HETATM21396 O HOH B2909 41.039 41.453 30.956 1.00 0.00 O +HETATM21397 H1 HOH B2909 -11.308 15.733 -35.511 1.00 0.00 H +HETATM21398 H1 HOH B2909 41.981 41.360 30.809 1.00 0.00 H +HETATM21399 H2 HOH B2909 -12.795 15.716 -35.793 1.00 0.00 H +HETATM21400 H2 HOH B2909 40.748 42.059 30.275 1.00 0.00 H +HETATM21401 O HOH B2910 -13.598 16.025 -13.179 1.00 0.00 O +HETATM21402 O HOH B2910 47.669 43.603 17.164 1.00 0.00 O +HETATM21403 H1 HOH B2910 -13.251 16.703 -12.600 1.00 0.00 H +HETATM21404 H1 HOH B2910 47.077 44.326 16.957 1.00 0.00 H +HETATM21405 H2 HOH B2910 -14.218 16.486 -13.745 1.00 0.00 H +HETATM21406 H2 HOH B2910 48.344 43.644 16.486 1.00 0.00 H +HETATM21407 O HOH B2911 0.589 24.931 -36.730 1.00 0.00 O +HETATM21408 O HOH B2911 47.768 47.270 29.077 1.00 0.00 O +HETATM21409 H1 HOH B2911 -0.300 25.158 -37.004 1.00 0.00 H +HETATM21410 H1 HOH B2911 48.708 47.245 28.898 1.00 0.00 H +HETATM21411 H2 HOH B2911 1.120 25.684 -36.988 1.00 0.00 H +HETATM21412 H2 HOH B2911 47.595 46.464 29.563 1.00 0.00 H +HETATM21413 O HOH B2912 -4.995 17.360 -30.353 1.00 0.00 O +HETATM21414 O HOH B2912 38.265 48.741 25.489 1.00 0.00 O +HETATM21415 H1 HOH B2912 -4.808 17.793 -31.186 1.00 0.00 H +HETATM21416 H1 HOH B2912 38.688 48.943 26.324 1.00 0.00 H +HETATM21417 H2 HOH B2912 -5.392 18.042 -29.811 1.00 0.00 H +HETATM21418 H2 HOH B2912 37.399 49.142 25.556 1.00 0.00 H +HETATM21419 O HOH B2913 5.567 22.747 -22.988 1.00 0.00 O +HETATM21420 O HOH B2913 41.694 43.319 20.190 1.00 0.00 O +HETATM21421 H1 HOH B2913 4.869 23.363 -23.212 1.00 0.00 H +HETATM21422 H1 HOH B2913 41.341 44.183 20.404 1.00 0.00 H +HETATM21423 H2 HOH B2913 5.177 21.884 -23.127 1.00 0.00 H +HETATM21424 H2 HOH B2913 41.004 42.900 19.675 1.00 0.00 H +HETATM21425 O HOH B2914 -0.935 17.914 -28.545 1.00 0.00 O +HETATM21426 O HOH B2914 41.515 50.095 22.219 1.00 0.00 O +HETATM21427 H1 HOH B2914 -1.309 18.282 -29.346 1.00 0.00 H +HETATM21428 H1 HOH B2914 41.264 50.651 22.957 1.00 0.00 H +HETATM21429 H2 HOH B2914 -1.301 17.031 -28.493 1.00 0.00 H +HETATM21430 H2 HOH B2914 41.501 50.680 21.462 1.00 0.00 H +HETATM21431 O HOH B2915 3.107 13.808 -32.492 1.00 0.00 O +HETATM21432 O HOH B2915 51.580 55.759 17.530 1.00 0.00 O +HETATM21433 H1 HOH B2915 2.965 14.108 -33.389 1.00 0.00 H +HETATM21434 H1 HOH B2915 50.698 55.421 17.683 1.00 0.00 H +HETATM21435 H2 HOH B2915 3.342 12.884 -32.581 1.00 0.00 H +HETATM21436 H2 HOH B2915 52.019 55.067 17.035 1.00 0.00 H +HETATM21437 O HOH B2916 -0.530 17.725 -32.012 1.00 0.00 O +HETATM21438 O HOH B2916 50.699 42.924 28.828 1.00 0.00 O +HETATM21439 H1 HOH B2916 -1.107 18.299 -32.515 1.00 0.00 H +HETATM21440 H1 HOH B2916 51.559 42.516 28.725 1.00 0.00 H +HETATM21441 H2 HOH B2916 0.131 17.438 -32.642 1.00 0.00 H +HETATM21442 H2 HOH B2916 50.205 42.310 29.372 1.00 0.00 H +HETATM21443 O HOH B2917 -0.232 11.164 -32.203 1.00 0.00 O +HETATM21444 O HOH B2917 36.883 46.625 31.018 1.00 0.00 O +HETATM21445 H1 HOH B2917 -1.148 11.283 -31.953 1.00 0.00 H +HETATM21446 H1 HOH B2917 35.995 46.552 31.365 1.00 0.00 H +HETATM21447 H2 HOH B2917 -0.262 10.556 -32.941 1.00 0.00 H +HETATM21448 H2 HOH B2917 37.176 47.495 31.288 1.00 0.00 H +HETATM21449 O HOH B2918 -1.547 31.660 -13.243 1.00 0.00 O +HETATM21450 O HOH B2918 40.797 54.333 33.233 1.00 0.00 O +HETATM21451 H1 HOH B2918 -1.262 30.975 -12.637 1.00 0.00 H +HETATM21452 H1 HOH B2918 41.469 54.251 33.909 1.00 0.00 H +HETATM21453 H2 HOH B2918 -0.974 31.560 -14.003 1.00 0.00 H +HETATM21454 H2 HOH B2918 40.048 54.722 33.684 1.00 0.00 H +HETATM21455 O HOH B2919 -24.311 16.542 -25.562 1.00 0.00 O +HETATM21456 O HOH B2919 40.034 50.684 17.903 1.00 0.00 O +HETATM21457 H1 HOH B2919 -23.593 17.146 -25.373 1.00 0.00 H +HETATM21458 H1 HOH B2919 39.328 51.257 18.202 1.00 0.00 H +HETATM21459 H2 HOH B2919 -24.654 16.835 -26.406 1.00 0.00 H +HETATM21460 H2 HOH B2919 40.752 50.848 18.515 1.00 0.00 H +HETATM21461 O HOH B2920 -4.984 21.838 -41.437 1.00 0.00 O +HETATM21462 O HOH B2920 36.543 52.012 20.368 1.00 0.00 O +HETATM21463 H1 HOH B2920 -5.927 21.933 -41.572 1.00 0.00 H +HETATM21464 H1 HOH B2920 36.395 52.674 19.693 1.00 0.00 H +HETATM21465 H2 HOH B2920 -4.811 20.911 -41.604 1.00 0.00 H +HETATM21466 H2 HOH B2920 35.873 51.348 20.204 1.00 0.00 H +HETATM21467 O HOH B2921 -5.749 14.704 -30.637 1.00 0.00 O +HETATM21468 O HOH B2921 51.890 45.477 28.660 1.00 0.00 O +HETATM21469 H1 HOH B2921 -5.179 14.297 -31.290 1.00 0.00 H +HETATM21470 H1 HOH B2921 52.784 45.167 28.800 1.00 0.00 H +HETATM21471 H2 HOH B2921 -5.375 15.575 -30.501 1.00 0.00 H +HETATM21472 H2 HOH B2921 51.355 44.684 28.681 1.00 0.00 H +HETATM21473 O HOH B2922 3.849 33.137 -28.277 1.00 0.00 O +HETATM21474 O HOH B2922 36.607 51.598 23.321 1.00 0.00 O +HETATM21475 H1 HOH B2922 3.192 33.267 -28.960 1.00 0.00 H +HETATM21476 H1 HOH B2922 36.434 51.383 22.404 1.00 0.00 H +HETATM21477 H2 HOH B2922 4.664 32.979 -28.755 1.00 0.00 H +HETATM21478 H2 HOH B2922 36.466 50.776 23.791 1.00 0.00 H +HETATM21479 O HOH B2923 3.389 12.599 -39.196 1.00 0.00 O +HETATM21480 O HOH B2923 43.551 40.743 23.916 1.00 0.00 O +HETATM21481 H1 HOH B2923 3.844 11.832 -39.544 1.00 0.00 H +HETATM21482 H1 HOH B2923 44.014 41.218 24.606 1.00 0.00 H +HETATM21483 H2 HOH B2923 2.669 12.749 -39.808 1.00 0.00 H +HETATM21484 H2 HOH B2923 43.240 41.426 23.322 1.00 0.00 H +HETATM21485 O HOH B2924 -8.502 16.831 -42.485 1.00 0.00 O +HETATM21486 O HOH B2924 37.342 44.562 21.082 1.00 0.00 O +HETATM21487 H1 HOH B2924 -9.169 16.666 -41.818 1.00 0.00 H +HETATM21488 H1 HOH B2924 37.021 44.145 20.282 1.00 0.00 H +HETATM21489 H2 HOH B2924 -7.915 17.471 -42.084 1.00 0.00 H +HETATM21490 H2 HOH B2924 36.714 44.303 21.756 1.00 0.00 H +HETATM21491 O HOH B2925 -4.838 27.054 -16.499 1.00 0.00 O +HETATM21492 O HOH B2925 40.906 51.370 24.403 1.00 0.00 O +HETATM21493 H1 HOH B2925 -4.080 26.687 -16.954 1.00 0.00 H +HETATM21494 H1 HOH B2925 40.473 50.737 24.977 1.00 0.00 H +HETATM21495 H2 HOH B2925 -4.834 26.626 -15.643 1.00 0.00 H +HETATM21496 H2 HOH B2925 41.203 52.063 24.992 1.00 0.00 H +HETATM21497 O HOH B2926 1.568 15.250 -28.377 1.00 0.00 O +HETATM21498 O HOH B2926 41.680 45.853 29.845 1.00 0.00 O +HETATM21499 H1 HOH B2926 1.787 15.653 -29.217 1.00 0.00 H +HETATM21500 H1 HOH B2926 42.390 45.740 29.213 1.00 0.00 H +HETATM21501 H2 HOH B2926 1.391 14.334 -28.589 1.00 0.00 H +HETATM21502 H2 HOH B2926 41.608 46.800 29.959 1.00 0.00 H +HETATM21503 O HOH B2927 1.079 16.784 -37.646 1.00 0.00 O +HETATM21504 O HOH B2927 36.137 49.580 30.753 1.00 0.00 O +HETATM21505 H1 HOH B2927 0.514 16.021 -37.767 1.00 0.00 H +HETATM21506 H1 HOH B2927 35.455 49.595 31.425 1.00 0.00 H +HETATM21507 H2 HOH B2927 1.392 16.993 -38.527 1.00 0.00 H +HETATM21508 H2 HOH B2927 35.853 48.903 30.138 1.00 0.00 H +HETATM21509 O HOH B2928 -23.909 32.705 -29.887 1.00 0.00 O +HETATM21510 O HOH B2928 38.765 55.723 34.297 1.00 0.00 O +HETATM21511 H1 HOH B2928 -24.159 31.797 -30.057 1.00 0.00 H +HETATM21512 H1 HOH B2928 38.916 56.550 34.754 1.00 0.00 H +HETATM21513 H2 HOH B2928 -23.012 32.650 -29.558 1.00 0.00 H +HETATM21514 H2 HOH B2928 37.952 55.862 33.811 1.00 0.00 H +HETATM21515 O HOH B2929 -9.574 21.073 -22.650 1.00 0.00 O +HETATM21516 O HOH B2929 49.370 46.267 32.494 1.00 0.00 O +HETATM21517 H1 HOH B2929 -10.251 21.546 -23.134 1.00 0.00 H +HETATM21518 H1 HOH B2929 49.873 46.662 31.782 1.00 0.00 H +HETATM21519 H2 HOH B2929 -8.994 21.759 -22.317 1.00 0.00 H +HETATM21520 H2 HOH B2929 49.056 47.012 33.007 1.00 0.00 H +HETATM21521 O HOH B2930 -5.906 33.618 -33.957 1.00 0.00 O +HETATM21522 O HOH B2930 52.844 42.056 31.118 1.00 0.00 O +HETATM21523 H1 HOH B2930 -5.534 34.430 -34.299 1.00 0.00 H +HETATM21524 H1 HOH B2930 53.085 41.498 31.858 1.00 0.00 H +HETATM21525 H2 HOH B2930 -5.457 32.925 -34.441 1.00 0.00 H +HETATM21526 H2 HOH B2930 52.624 42.899 31.515 1.00 0.00 H +HETATM21527 O HOH B2931 -7.664 16.820 -39.259 1.00 0.00 O +HETATM21528 O HOH B2931 40.267 48.020 17.216 1.00 0.00 O +HETATM21529 H1 HOH B2931 -7.175 17.329 -39.906 1.00 0.00 H +HETATM21530 H1 HOH B2931 40.178 48.956 17.395 1.00 0.00 H +HETATM21531 H2 HOH B2931 -7.587 15.914 -39.559 1.00 0.00 H +HETATM21532 H2 HOH B2931 41.208 47.854 17.271 1.00 0.00 H +HETATM21533 O HOH B2932 -18.756 13.730 -25.183 1.00 0.00 O +HETATM21534 O HOH B2932 39.207 45.108 31.578 1.00 0.00 O +HETATM21535 H1 HOH B2932 -18.242 13.229 -24.551 1.00 0.00 H +HETATM21536 H1 HOH B2932 39.915 45.561 31.119 1.00 0.00 H +HETATM21537 H2 HOH B2932 -19.262 13.070 -25.658 1.00 0.00 H +HETATM21538 H2 HOH B2932 38.475 45.725 31.559 1.00 0.00 H +HETATM21539 O HOH B2933 0.925 15.431 -23.406 1.00 0.00 O +HETATM21540 O HOH B2933 37.338 44.373 34.217 1.00 0.00 O +HETATM21541 H1 HOH B2933 1.800 15.096 -23.602 1.00 0.00 H +HETATM21542 H1 HOH B2933 36.896 43.927 33.494 1.00 0.00 H +HETATM21543 H2 HOH B2933 0.550 15.638 -24.262 1.00 0.00 H +HETATM21544 H2 HOH B2933 36.709 45.031 34.513 1.00 0.00 H +HETATM21545 O HOH B2934 -13.864 16.949 -22.231 1.00 0.00 O +HETATM21546 O HOH B2934 39.414 42.953 22.396 1.00 0.00 O +HETATM21547 H1 HOH B2934 -13.024 16.607 -22.539 1.00 0.00 H +HETATM21548 H1 HOH B2934 40.368 43.030 22.429 1.00 0.00 H +HETATM21549 H2 HOH B2934 -13.743 17.069 -21.289 1.00 0.00 H +HETATM21550 H2 HOH B2934 39.131 43.698 21.866 1.00 0.00 H +HETATM21551 O HOH B2935 -18.941 18.739 -29.799 1.00 0.00 O +HETATM21552 O HOH B2935 51.865 42.407 23.891 1.00 0.00 O +HETATM21553 H1 HOH B2935 -19.827 18.658 -29.447 1.00 0.00 H +HETATM21554 H1 HOH B2935 52.126 41.531 23.608 1.00 0.00 H +HETATM21555 H2 HOH B2935 -18.965 19.537 -30.328 1.00 0.00 H +HETATM21556 H2 HOH B2935 52.685 42.834 24.137 1.00 0.00 H +HETATM21557 O HOH B2936 5.161 10.514 -39.769 1.00 0.00 O +HETATM21558 O HOH B2936 47.423 43.995 32.321 1.00 0.00 O +HETATM21559 H1 HOH B2936 5.824 10.577 -40.456 1.00 0.00 H +HETATM21560 H1 HOH B2936 46.686 44.201 32.897 1.00 0.00 H +HETATM21561 H2 HOH B2936 4.771 9.648 -39.891 1.00 0.00 H +HETATM21562 H2 HOH B2936 48.125 44.576 32.613 1.00 0.00 H +HETATM21563 O HOH B2937 -5.251 21.135 -29.309 1.00 0.00 O +HETATM21564 O HOH B2937 51.675 44.378 32.626 1.00 0.00 O +HETATM21565 H1 HOH B2937 -5.641 21.213 -30.180 1.00 0.00 H +HETATM21566 H1 HOH B2937 51.709 44.324 33.581 1.00 0.00 H +HETATM21567 H2 HOH B2937 -5.609 21.874 -28.818 1.00 0.00 H +HETATM21568 H2 HOH B2937 51.081 45.108 32.449 1.00 0.00 H +HETATM21569 O HOH B2938 -0.921 26.428 -25.225 1.00 0.00 O +HETATM21570 O HOH B2938 35.757 40.093 22.999 1.00 0.00 O +HETATM21571 H1 HOH B2938 -1.362 27.060 -25.793 1.00 0.00 H +HETATM21572 H1 HOH B2938 35.762 40.021 22.044 1.00 0.00 H +HETATM21573 H2 HOH B2938 -1.529 26.294 -24.498 1.00 0.00 H +HETATM21574 H2 HOH B2938 36.302 39.365 23.297 1.00 0.00 H +HETATM21575 O HOH B2939 -23.129 35.196 -32.056 1.00 0.00 O +HETATM21576 O HOH B2939 39.424 42.454 18.391 1.00 0.00 O +HETATM21577 H1 HOH B2939 -22.488 34.613 -32.463 1.00 0.00 H +HETATM21578 H1 HOH B2939 38.787 42.912 17.842 1.00 0.00 H +HETATM21579 H2 HOH B2939 -23.931 34.676 -32.008 1.00 0.00 H +HETATM21580 H2 HOH B2939 38.897 41.868 18.933 1.00 0.00 H +HETATM21581 O HOH B2940 -23.813 13.251 -41.039 1.00 0.00 O +HETATM21582 O HOH B2940 36.497 46.031 17.760 1.00 0.00 O +HETATM21583 H1 HOH B2940 -23.468 13.756 -41.775 1.00 0.00 H +HETATM21584 H1 HOH B2940 36.826 46.485 16.984 1.00 0.00 H +HETATM21585 H2 HOH B2940 -24.752 13.184 -41.213 1.00 0.00 H +HETATM21586 H2 HOH B2940 37.241 46.012 18.361 1.00 0.00 H +HETATM21587 O HOH B2941 1.081 32.815 -36.798 1.00 0.00 O +HETATM21588 H1 HOH B2941 1.792 32.406 -36.304 1.00 0.00 H +HETATM21589 H2 HOH B2941 1.454 32.979 -37.664 1.00 0.00 H +HETATM21590 O HOH B2942 -4.543 21.976 -38.305 1.00 0.00 O +HETATM21591 H1 HOH B2942 -4.084 22.136 -37.481 1.00 0.00 H +HETATM21592 H2 HOH B2942 -4.817 22.844 -38.600 1.00 0.00 H +HETATM21593 O HOH B2943 -6.355 16.821 -15.926 1.00 0.00 O +HETATM21594 H1 HOH B2943 -7.046 16.375 -15.437 1.00 0.00 H +HETATM21595 H2 HOH B2943 -6.272 16.319 -16.737 1.00 0.00 H +HETATM21596 O HOH B2944 1.189 20.946 -27.670 1.00 0.00 O +HETATM21597 H1 HOH B2944 0.747 20.411 -27.011 1.00 0.00 H +HETATM21598 H2 HOH B2944 0.487 21.456 -28.075 1.00 0.00 H +HETATM21599 O HOH B2945 -22.676 24.377 -37.491 1.00 0.00 O +HETATM21600 H1 HOH B2945 -23.298 24.327 -38.218 1.00 0.00 H +HETATM21601 H2 HOH B2945 -22.610 23.478 -37.170 1.00 0.00 H +HETATM21602 O HOH B2946 2.371 13.428 -25.283 1.00 0.00 O +HETATM21603 H1 HOH B2946 2.094 13.897 -26.070 1.00 0.00 H +HETATM21604 H2 HOH B2946 1.675 12.791 -25.125 1.00 0.00 H +HETATM21605 O HOH B2947 -2.746 29.301 -41.942 1.00 0.00 O +HETATM21606 H1 HOH B2947 -1.968 28.897 -41.559 1.00 0.00 H +HETATM21607 H2 HOH B2947 -2.986 29.993 -41.326 1.00 0.00 H +HETATM21608 O HOH B2948 -4.476 17.597 -13.911 1.00 0.00 O +HETATM21609 H1 HOH B2948 -4.916 17.332 -14.719 1.00 0.00 H +HETATM21610 H2 HOH B2948 -5.098 17.383 -13.217 1.00 0.00 H +HETATM21611 O HOH B2949 4.846 33.580 -37.307 1.00 0.00 O +HETATM21612 H1 HOH B2949 4.994 34.133 -38.074 1.00 0.00 H +HETATM21613 H2 HOH B2949 5.059 32.695 -37.604 1.00 0.00 H +HETATM21614 O HOH B2950 -3.105 10.570 -34.562 1.00 0.00 O +HETATM21615 H1 HOH B2950 -2.972 10.914 -33.679 1.00 0.00 H +HETATM21616 H2 HOH B2950 -3.780 9.899 -34.458 1.00 0.00 H +HETATM21617 O HOH B2951 2.649 10.429 -19.789 1.00 0.00 O +HETATM21618 H1 HOH B2951 1.740 10.187 -19.968 1.00 0.00 H +HETATM21619 H2 HOH B2951 3.087 9.598 -19.605 1.00 0.00 H +HETATM21620 O HOH B2952 2.683 30.165 -29.612 1.00 0.00 O +HETATM21621 H1 HOH B2952 1.834 29.880 -29.949 1.00 0.00 H +HETATM21622 H2 HOH B2952 3.061 29.379 -29.218 1.00 0.00 H +HETATM21623 O HOH B2953 -1.009 14.859 -31.330 1.00 0.00 O +HETATM21624 H1 HOH B2953 -0.607 15.695 -31.568 1.00 0.00 H +HETATM21625 H2 HOH B2953 -0.268 14.279 -31.152 1.00 0.00 H +HETATM21626 O HOH B2954 0.604 10.843 -23.032 1.00 0.00 O +HETATM21627 H1 HOH B2954 0.301 11.211 -23.862 1.00 0.00 H +HETATM21628 H2 HOH B2954 0.104 11.312 -22.364 1.00 0.00 H +HETATM21629 O HOH B2955 -1.840 33.727 -26.876 1.00 0.00 O +HETATM21630 H1 HOH B2955 -1.052 33.640 -26.340 1.00 0.00 H +HETATM21631 H2 HOH B2955 -1.513 33.881 -27.762 1.00 0.00 H +HETATM21632 O HOH B2956 1.950 17.307 -19.203 1.00 0.00 O +HETATM21633 H1 HOH B2956 1.930 16.567 -18.597 1.00 0.00 H +HETATM21634 H2 HOH B2956 2.733 17.799 -18.955 1.00 0.00 H +HETATM21635 O HOH B2957 -24.198 21.647 -31.539 1.00 0.00 O +HETATM21636 H1 HOH B2957 -23.931 21.419 -30.649 1.00 0.00 H +HETATM21637 H2 HOH B2957 -23.472 22.167 -31.882 1.00 0.00 H +HETATM21638 O HOH B2958 1.365 28.960 -34.965 1.00 0.00 O +HETATM21639 H1 HOH B2958 0.478 28.942 -34.606 1.00 0.00 H +HETATM21640 H2 HOH B2958 1.815 28.238 -34.528 1.00 0.00 H +HETATM21641 O HOH B2959 -7.718 19.383 -36.045 1.00 0.00 O +HETATM21642 H1 HOH B2959 -8.086 18.916 -36.796 1.00 0.00 H +HETATM21643 H2 HOH B2959 -6.814 19.075 -35.990 1.00 0.00 H +HETATM21644 O HOH B2960 -6.029 35.561 -37.102 1.00 0.00 O +HETATM21645 H1 HOH B2960 -5.506 34.814 -37.394 1.00 0.00 H +HETATM21646 H2 HOH B2960 -6.775 35.580 -37.701 1.00 0.00 H +HETATM21647 O HOH B2961 -19.579 35.627 -37.897 1.00 0.00 O +HETATM21648 H1 HOH B2961 -20.019 36.451 -37.685 1.00 0.00 H +HETATM21649 H2 HOH B2961 -20.292 35.009 -38.057 1.00 0.00 H +HETATM21650 O HOH B2962 -1.130 32.980 -32.653 1.00 0.00 O +HETATM21651 H1 HOH B2962 -1.401 33.539 -33.382 1.00 0.00 H +HETATM21652 H2 HOH B2962 -1.821 32.321 -32.588 1.00 0.00 H +HETATM21653 O HOH B2963 1.366 36.328 -27.145 1.00 0.00 O +HETATM21654 H1 HOH B2963 1.168 35.433 -27.419 1.00 0.00 H +HETATM21655 H2 HOH B2963 0.514 36.707 -26.929 1.00 0.00 H +HETATM21656 O HOH B2964 -24.341 16.149 -35.856 1.00 0.00 O +HETATM21657 H1 HOH B2964 -24.919 15.708 -36.480 1.00 0.00 H +HETATM21658 H2 HOH B2964 -23.663 16.551 -36.400 1.00 0.00 H +HETATM21659 O HOH B2965 -18.961 11.453 -29.044 1.00 0.00 O +HETATM21660 H1 HOH B2965 -18.019 11.360 -29.191 1.00 0.00 H +HETATM21661 H2 HOH B2965 -19.252 12.059 -29.725 1.00 0.00 H +HETATM21662 O HOH B2966 -3.393 21.165 -15.041 1.00 0.00 O +HETATM21663 H1 HOH B2966 -2.887 20.553 -14.507 1.00 0.00 H +HETATM21664 H2 HOH B2966 -2.900 21.234 -15.859 1.00 0.00 H +HETATM21665 O HOH B2967 -12.331 13.603 -42.836 1.00 0.00 O +HETATM21666 H1 HOH B2967 -12.923 14.326 -43.043 1.00 0.00 H +HETATM21667 H2 HOH B2967 -11.656 13.644 -43.514 1.00 0.00 H +HETATM21668 O HOH B2968 0.088 11.901 -25.579 1.00 0.00 O +HETATM21669 H1 HOH B2968 0.326 11.998 -26.501 1.00 0.00 H +HETATM21670 H2 HOH B2968 -0.452 11.111 -25.552 1.00 0.00 H +HETATM21671 O HOH B2969 -15.822 14.213 -23.717 1.00 0.00 O +HETATM21672 H1 HOH B2969 -15.215 13.910 -23.041 1.00 0.00 H +HETATM21673 H2 HOH B2969 -16.557 13.601 -23.670 1.00 0.00 H +HETATM21674 O HOH B2970 -3.138 11.544 -32.095 1.00 0.00 O +HETATM21675 H1 HOH B2970 -3.315 11.562 -31.155 1.00 0.00 H +HETATM21676 H2 HOH B2970 -3.274 12.447 -32.382 1.00 0.00 H +HETATM21677 O HOH B2971 -2.255 16.038 -26.684 1.00 0.00 O +HETATM21678 H1 HOH B2971 -2.796 16.632 -26.164 1.00 0.00 H +HETATM21679 H2 HOH B2971 -2.691 15.998 -27.535 1.00 0.00 H +HETATM21680 O HOH B2972 -7.326 19.591 -13.050 1.00 0.00 O +HETATM21681 H1 HOH B2972 -7.439 20.528 -12.895 1.00 0.00 H +HETATM21682 H2 HOH B2972 -7.012 19.533 -13.953 1.00 0.00 H +HETATM21683 O HOH B2973 3.623 11.358 -33.849 1.00 0.00 O +HETATM21684 H1 HOH B2973 3.297 10.588 -33.384 1.00 0.00 H +HETATM21685 H2 HOH B2973 3.214 11.308 -34.713 1.00 0.00 H +HETATM21686 O HOH B2974 -20.187 29.075 -27.583 1.00 0.00 O +HETATM21687 H1 HOH B2974 -21.097 29.273 -27.804 1.00 0.00 H +HETATM21688 H2 HOH B2974 -20.135 29.207 -26.637 1.00 0.00 H +HETATM21689 O HOH B2975 -2.800 25.902 -23.684 1.00 0.00 O +HETATM21690 H1 HOH B2975 -3.113 26.369 -22.910 1.00 0.00 H +HETATM21691 H2 HOH B2975 -2.344 25.136 -23.335 1.00 0.00 H +HETATM21692 O HOH B2976 0.217 22.618 -25.086 1.00 0.00 O +HETATM21693 H1 HOH B2976 0.959 22.106 -25.409 1.00 0.00 H +HETATM21694 H2 HOH B2976 0.617 23.333 -24.590 1.00 0.00 H +HETATM21695 O HOH B2977 -21.676 13.904 -21.274 1.00 0.00 O +HETATM21696 H1 HOH B2977 -22.066 13.401 -21.989 1.00 0.00 H +HETATM21697 H2 HOH B2977 -21.372 14.712 -21.689 1.00 0.00 H +HETATM21698 O HOH B2978 -1.400 39.585 -36.465 1.00 0.00 O +HETATM21699 H1 HOH B2978 -2.054 39.922 -35.853 1.00 0.00 H +HETATM21700 H2 HOH B2978 -0.728 39.193 -35.906 1.00 0.00 H +HETATM21701 O HOH B2979 5.660 19.170 -35.798 1.00 0.00 O +HETATM21702 H1 HOH B2979 4.724 19.068 -35.626 1.00 0.00 H +HETATM21703 H2 HOH B2979 5.800 18.725 -36.633 1.00 0.00 H +HETATM21704 O HOH B2980 -12.232 17.270 -30.923 1.00 0.00 O +HETATM21705 H1 HOH B2980 -11.292 17.245 -31.102 1.00 0.00 H +HETATM21706 H2 HOH B2980 -12.405 16.464 -30.437 1.00 0.00 H +HETATM21707 O HOH B2981 -2.115 22.176 -31.662 1.00 0.00 O +HETATM21708 H1 HOH B2981 -2.620 22.968 -31.846 1.00 0.00 H +HETATM21709 H2 HOH B2981 -2.164 21.667 -32.471 1.00 0.00 H +HETATM21710 O HOH B2982 3.622 18.749 -24.432 1.00 0.00 O +HETATM21711 H1 HOH B2982 4.513 18.601 -24.113 1.00 0.00 H +HETATM21712 H2 HOH B2982 3.070 18.222 -23.854 1.00 0.00 H +HETATM21713 O HOH B2983 1.563 30.913 -14.209 1.00 0.00 O +HETATM21714 H1 HOH B2983 1.058 30.832 -15.017 1.00 0.00 H +HETATM21715 H2 HOH B2983 2.065 31.721 -14.319 1.00 0.00 H +HETATM21716 O HOH B2984 -21.735 18.741 -34.511 1.00 0.00 O +HETATM21717 H1 HOH B2984 -21.312 18.943 -33.676 1.00 0.00 H +HETATM21718 H2 HOH B2984 -22.601 19.142 -34.444 1.00 0.00 H +HETATM21719 O HOH B2985 -22.405 18.066 -24.718 1.00 0.00 O +HETATM21720 H1 HOH B2985 -21.554 18.470 -24.550 1.00 0.00 H +HETATM21721 H2 HOH B2985 -22.963 18.376 -24.005 1.00 0.00 H +HETATM21722 O HOH B2986 3.132 15.772 -30.469 1.00 0.00 O +HETATM21723 H1 HOH B2986 3.263 14.947 -30.937 1.00 0.00 H +HETATM21724 H2 HOH B2986 3.061 16.431 -31.160 1.00 0.00 H +HETATM21725 O HOH B2987 -18.306 13.319 -39.810 1.00 0.00 O +HETATM21726 H1 HOH B2987 -18.659 14.183 -39.596 1.00 0.00 H +HETATM21727 H2 HOH B2987 -18.996 12.900 -40.325 1.00 0.00 H +HETATM21728 O HOH B2988 -4.209 13.063 -35.971 1.00 0.00 O +HETATM21729 H1 HOH B2988 -3.583 12.497 -35.518 1.00 0.00 H +HETATM21730 H2 HOH B2988 -4.943 13.144 -35.363 1.00 0.00 H +HETATM21731 O HOH B2989 -7.524 39.476 -32.525 1.00 0.00 O +HETATM21732 H1 HOH B2989 -8.051 38.890 -31.982 1.00 0.00 H +HETATM21733 H2 HOH B2989 -8.093 39.699 -33.261 1.00 0.00 H +HETATM21734 O HOH B2990 -18.485 20.095 -37.781 1.00 0.00 O +HETATM21735 H1 HOH B2990 -18.736 20.651 -37.043 1.00 0.00 H +HETATM21736 H2 HOH B2990 -18.499 20.680 -38.538 1.00 0.00 H +HETATM21737 O HOH B2991 -2.321 37.662 -21.767 1.00 0.00 O +HETATM21738 H1 HOH B2991 -2.080 37.127 -22.523 1.00 0.00 H +HETATM21739 H2 HOH B2991 -1.964 38.529 -21.963 1.00 0.00 H +HETATM21740 O HOH B2992 1.633 38.265 -22.568 1.00 0.00 O +HETATM21741 H1 HOH B2992 1.016 37.683 -23.013 1.00 0.00 H +HETATM21742 H2 HOH B2992 1.307 39.146 -22.753 1.00 0.00 H +HETATM21743 O HOH B2993 -8.420 25.759 -42.470 1.00 0.00 O +HETATM21744 H1 HOH B2993 -9.302 25.421 -42.317 1.00 0.00 H +HETATM21745 H2 HOH B2993 -7.981 25.067 -42.965 1.00 0.00 H +HETATM21746 O HOH B2994 -2.207 17.582 -34.510 1.00 0.00 O +HETATM21747 H1 HOH B2994 -1.293 17.298 -34.542 1.00 0.00 H +HETATM21748 H2 HOH B2994 -2.244 18.338 -35.096 1.00 0.00 H +HETATM21749 O HOH B2995 0.015 20.712 -35.907 1.00 0.00 O +HETATM21750 H1 HOH B2995 0.323 21.159 -35.119 1.00 0.00 H +HETATM21751 H2 HOH B2995 0.727 20.820 -36.538 1.00 0.00 H +HETATM21752 O HOH B2996 -3.905 37.412 -26.643 1.00 0.00 O +HETATM21753 H1 HOH B2996 -4.357 38.222 -26.405 1.00 0.00 H +HETATM21754 H2 HOH B2996 -4.459 36.715 -26.293 1.00 0.00 H +HETATM21755 O HOH B2997 -7.192 34.300 -31.551 1.00 0.00 O +HETATM21756 H1 HOH B2997 -7.238 33.906 -32.422 1.00 0.00 H +HETATM21757 H2 HOH B2997 -6.495 34.953 -31.619 1.00 0.00 H +HETATM21758 O HOH B2998 2.739 17.737 -32.386 1.00 0.00 O +HETATM21759 H1 HOH B2998 2.298 18.474 -31.963 1.00 0.00 H +HETATM21760 H2 HOH B2998 2.914 18.042 -33.277 1.00 0.00 H +HETATM21761 O HOH B2999 0.059 18.047 -42.979 1.00 0.00 O +HETATM21762 H1 HOH B2999 0.628 18.647 -43.461 1.00 0.00 H +HETATM21763 H2 HOH B2999 0.578 17.783 -42.219 1.00 0.00 H +HETATM21764 O HOH B3000 3.293 27.648 -22.711 1.00 0.00 O +HETATM21765 H1 HOH B3000 2.638 27.735 -22.018 1.00 0.00 H +HETATM21766 H2 HOH B3000 3.421 28.540 -23.034 1.00 0.00 H +HETATM21767 O HOH B3001 -3.926 15.539 -37.194 1.00 0.00 O +HETATM21768 H1 HOH B3001 -3.682 14.753 -36.706 1.00 0.00 H +HETATM21769 H2 HOH B3001 -3.091 15.914 -37.477 1.00 0.00 H +HETATM21770 O HOH B3002 -20.273 27.048 -22.241 1.00 0.00 O +HETATM21771 H1 HOH B3002 -20.814 27.444 -22.924 1.00 0.00 H +HETATM21772 H2 HOH B3002 -19.587 27.695 -22.073 1.00 0.00 H +HETATM21773 O HOH B3003 -1.331 35.513 -35.397 1.00 0.00 O +HETATM21774 H1 HOH B3003 -2.155 35.929 -35.650 1.00 0.00 H +HETATM21775 H2 HOH B3003 -1.313 34.694 -35.892 1.00 0.00 H +HETATM21776 O HOH B3004 -9.301 12.924 -31.172 1.00 0.00 O +HETATM21777 H1 HOH B3004 -8.441 12.516 -31.275 1.00 0.00 H +HETATM21778 H2 HOH B3004 -9.795 12.310 -30.628 1.00 0.00 H +HETATM21779 O HOH B3005 -23.117 16.625 -28.982 1.00 0.00 O +HETATM21780 H1 HOH B3005 -24.005 16.552 -28.635 1.00 0.00 H +HETATM21781 H2 HOH B3005 -22.824 17.495 -28.712 1.00 0.00 H +HETATM21782 O HOH B3006 -23.168 28.146 -34.986 1.00 0.00 O +HETATM21783 H1 HOH B3006 -22.585 28.274 -34.237 1.00 0.00 H +HETATM21784 H2 HOH B3006 -23.958 27.756 -34.612 1.00 0.00 H +HETATM21785 O HOH B3007 -13.521 27.857 -22.581 1.00 0.00 O +HETATM21786 H1 HOH B3007 -12.855 27.691 -23.248 1.00 0.00 H +HETATM21787 H2 HOH B3007 -13.679 27.002 -22.181 1.00 0.00 H +HETATM21788 O HOH B3008 0.957 23.317 -31.564 1.00 0.00 O +HETATM21789 H1 HOH B3008 0.661 24.045 -31.018 1.00 0.00 H +HETATM21790 H2 HOH B3008 1.747 22.997 -31.128 1.00 0.00 H +HETATM21791 O HOH B3009 2.740 37.670 -28.845 1.00 0.00 O +HETATM21792 H1 HOH B3009 2.258 37.163 -28.192 1.00 0.00 H +HETATM21793 H2 HOH B3009 3.638 37.695 -28.515 1.00 0.00 H +HETATM21794 O HOH B3010 0.416 11.929 -37.246 1.00 0.00 O +HETATM21795 H1 HOH B3010 -0.188 11.186 -37.233 1.00 0.00 H +HETATM21796 H2 HOH B3010 1.286 11.530 -37.241 1.00 0.00 H +HETATM21797 O HOH B3011 -4.954 24.982 -27.052 1.00 0.00 O +HETATM21798 H1 HOH B3011 -4.139 24.487 -27.139 1.00 0.00 H +HETATM21799 H2 HOH B3011 -4.672 25.868 -26.824 1.00 0.00 H +HETATM21800 O HOH B3012 3.394 23.413 -39.298 1.00 0.00 O +HETATM21801 H1 HOH B3012 3.367 23.656 -38.373 1.00 0.00 H +HETATM21802 H2 HOH B3012 3.529 24.241 -39.760 1.00 0.00 H +HETATM21803 O HOH B3013 -19.203 24.333 -26.767 1.00 0.00 O +HETATM21804 H1 HOH B3013 -18.531 24.251 -26.091 1.00 0.00 H +HETATM21805 H2 HOH B3013 -19.952 24.722 -26.316 1.00 0.00 H +HETATM21806 O HOH B3014 -1.525 24.198 -13.859 1.00 0.00 O +HETATM21807 H1 HOH B3014 -1.299 25.108 -13.664 1.00 0.00 H +HETATM21808 H2 HOH B3014 -2.032 24.246 -14.669 1.00 0.00 H +HETATM21809 O HOH B3015 0.133 13.600 -34.808 1.00 0.00 O +HETATM21810 H1 HOH B3015 0.294 12.940 -35.482 1.00 0.00 H +HETATM21811 H2 HOH B3015 0.997 13.777 -34.434 1.00 0.00 H +HETATM21812 O HOH B3016 3.520 25.774 -41.331 1.00 0.00 O +HETATM21813 H1 HOH B3016 2.691 25.309 -41.450 1.00 0.00 H +HETATM21814 H2 HOH B3016 3.898 25.818 -42.209 1.00 0.00 H +HETATM21815 O HOH B3017 -2.951 15.773 -29.419 1.00 0.00 O +HETATM21816 H1 HOH B3017 -3.627 16.268 -29.882 1.00 0.00 H +HETATM21817 H2 HOH B3017 -2.333 15.514 -30.103 1.00 0.00 H +HETATM21818 O HOH B3018 -19.966 20.684 -42.097 1.00 0.00 O +HETATM21819 H1 HOH B3018 -20.672 21.257 -41.798 1.00 0.00 H +HETATM21820 H2 HOH B3018 -19.248 20.848 -41.485 1.00 0.00 H +HETATM21821 O HOH B3019 -6.423 26.989 -31.849 1.00 0.00 O +HETATM21822 H1 HOH B3019 -6.466 26.053 -32.046 1.00 0.00 H +HETATM21823 H2 HOH B3019 -5.554 27.112 -31.465 1.00 0.00 H +HETATM21824 O HOH B3020 1.109 21.778 -33.739 1.00 0.00 O +HETATM21825 H1 HOH B3020 0.748 22.326 -33.042 1.00 0.00 H +HETATM21826 H2 HOH B3020 1.908 21.408 -33.364 1.00 0.00 H +HETATM21827 O HOH B3021 2.866 14.784 -35.084 1.00 0.00 O +HETATM21828 H1 HOH B3021 3.019 15.705 -34.871 1.00 0.00 H +HETATM21829 H2 HOH B3021 3.189 14.689 -35.980 1.00 0.00 H +HETATM21830 O HOH B3022 -0.233 18.785 -18.769 1.00 0.00 O +HETATM21831 H1 HOH B3022 -0.909 18.244 -19.176 1.00 0.00 H +HETATM21832 H2 HOH B3022 0.549 18.233 -18.769 1.00 0.00 H +HETATM21833 O HOH B3023 -7.586 28.235 -41.464 1.00 0.00 O +HETATM21834 H1 HOH B3023 -7.650 27.344 -41.808 1.00 0.00 H +HETATM21835 H2 HOH B3023 -6.959 28.670 -42.041 1.00 0.00 H +HETATM21836 O HOH B3024 -1.523 23.386 -23.185 1.00 0.00 O +HETATM21837 H1 HOH B3024 -0.811 23.085 -23.750 1.00 0.00 H +HETATM21838 H2 HOH B3024 -2.265 22.827 -23.416 1.00 0.00 H +HETATM21839 O HOH B3025 -1.113 10.283 -28.920 1.00 0.00 O +HETATM21840 H1 HOH B3025 -0.668 9.576 -29.387 1.00 0.00 H +HETATM21841 H2 HOH B3025 -0.423 10.919 -28.733 1.00 0.00 H +HETATM21842 O HOH B3026 -15.858 28.739 -38.451 1.00 0.00 O +HETATM21843 H1 HOH B3026 -15.927 27.809 -38.235 1.00 0.00 H +HETATM21844 H2 HOH B3026 -16.498 28.871 -39.150 1.00 0.00 H +HETATM21845 O HOH B3027 -23.457 22.012 -39.632 1.00 0.00 O +HETATM21846 H1 HOH B3027 -23.605 22.674 -40.307 1.00 0.00 H +HETATM21847 H2 HOH B3027 -24.127 21.348 -39.796 1.00 0.00 H +HETATM21848 O HOH B3028 -8.110 15.477 -31.340 1.00 0.00 O +HETATM21849 H1 HOH B3028 -7.216 15.167 -31.200 1.00 0.00 H +HETATM21850 H2 HOH B3028 -8.645 14.684 -31.319 1.00 0.00 H +HETATM21851 O HOH B3029 0.889 12.336 -27.995 1.00 0.00 O +HETATM21852 H1 HOH B3029 1.788 12.012 -27.931 1.00 0.00 H +HETATM21853 H2 HOH B3029 0.741 12.449 -28.934 1.00 0.00 H +HETATM21854 O HOH B3030 1.665 19.584 -30.724 1.00 0.00 O +HETATM21855 H1 HOH B3030 1.981 18.916 -30.115 1.00 0.00 H +HETATM21856 H2 HOH B3030 0.728 19.652 -30.540 1.00 0.00 H +HETATM21857 O HOH B3031 -1.351 18.248 -39.640 1.00 0.00 O +HETATM21858 H1 HOH B3031 -1.157 19.184 -39.695 1.00 0.00 H +HETATM21859 H2 HOH B3031 -0.934 17.964 -38.826 1.00 0.00 H +HETATM21860 O HOH B3032 -5.975 11.581 -38.638 1.00 0.00 O +HETATM21861 H1 HOH B3032 -6.200 10.846 -38.068 1.00 0.00 H +HETATM21862 H2 HOH B3032 -5.019 11.621 -38.611 1.00 0.00 H +HETATM21863 O HOH B3033 5.036 30.279 -30.662 1.00 0.00 O +HETATM21864 H1 HOH B3033 4.144 30.287 -30.315 1.00 0.00 H +HETATM21865 H2 HOH B3033 4.924 30.265 -31.612 1.00 0.00 H +HETATM21866 O HOH B3034 -4.462 18.181 -33.079 1.00 0.00 O +HETATM21867 H1 HOH B3034 -4.462 19.065 -33.446 1.00 0.00 H +HETATM21868 H2 HOH B3034 -3.758 17.729 -33.542 1.00 0.00 H +HETATM21869 O HOH B3035 -1.680 21.184 -16.993 1.00 0.00 O +HETATM21870 H1 HOH B3035 -1.608 20.370 -17.492 1.00 0.00 H +HETATM21871 H2 HOH B3035 -0.788 21.362 -16.694 1.00 0.00 H +HETATM21872 O HOH B3036 -2.029 27.637 -29.417 1.00 0.00 O +HETATM21873 H1 HOH B3036 -1.893 28.371 -28.819 1.00 0.00 H +HETATM21874 H2 HOH B3036 -2.876 27.814 -29.827 1.00 0.00 H +HETATM21875 O HOH B3037 -5.818 28.740 -18.463 1.00 0.00 O +HETATM21876 H1 HOH B3037 -5.578 28.114 -17.779 1.00 0.00 H +HETATM21877 H2 HOH B3037 -5.019 29.242 -18.620 1.00 0.00 H +HETATM21878 O HOH B3038 -23.393 21.598 -36.679 1.00 0.00 O +HETATM21879 H1 HOH B3038 -23.566 21.383 -37.596 1.00 0.00 H +HETATM21880 H2 HOH B3038 -23.534 20.776 -36.209 1.00 0.00 H +HETATM21881 O HOH B3039 -5.827 16.049 -34.199 1.00 0.00 O +HETATM21882 H1 HOH B3039 -5.685 16.119 -35.143 1.00 0.00 H +HETATM21883 H2 HOH B3039 -5.513 16.881 -33.846 1.00 0.00 H +HETATM21884 O HOH B3040 -6.789 11.931 -31.446 1.00 0.00 O +HETATM21885 H1 HOH B3040 -6.836 11.739 -30.509 1.00 0.00 H +HETATM21886 H2 HOH B3040 -6.930 11.086 -31.871 1.00 0.00 H +HETATM21887 O HOH B3041 -1.284 15.859 -40.859 1.00 0.00 O +HETATM21888 H1 HOH B3041 -1.254 16.777 -40.590 1.00 0.00 H +HETATM21889 H2 HOH B3041 -1.795 15.862 -41.668 1.00 0.00 H +HETATM21890 O HOH B3042 -4.942 38.832 -42.276 1.00 0.00 O +HETATM21891 H1 HOH B3042 -3.985 38.824 -42.282 1.00 0.00 H +HETATM21892 H2 HOH B3042 -5.182 38.312 -41.509 1.00 0.00 H +HETATM21893 O HOH B3043 -1.279 14.395 -16.528 1.00 0.00 O +HETATM21894 H1 HOH B3043 -0.579 13.967 -17.020 1.00 0.00 H +HETATM21895 H2 HOH B3043 -1.916 14.655 -17.193 1.00 0.00 H +HETATM21896 O HOH B3044 5.031 31.117 -26.342 1.00 0.00 O +HETATM21897 H1 HOH B3044 4.747 31.929 -26.762 1.00 0.00 H +HETATM21898 H2 HOH B3044 5.920 31.302 -26.040 1.00 0.00 H +HETATM21899 O HOH B3045 5.628 13.126 -34.410 1.00 0.00 O +HETATM21900 H1 HOH B3045 4.916 12.501 -34.273 1.00 0.00 H +HETATM21901 H2 HOH B3045 5.252 13.974 -34.176 1.00 0.00 H +HETATM21902 O HOH B3046 -16.449 10.743 -36.084 1.00 0.00 O +HETATM21903 H1 HOH B3046 -15.986 11.218 -35.394 1.00 0.00 H +HETATM21904 H2 HOH B3046 -16.760 11.426 -36.678 1.00 0.00 H +HETATM21905 O HOH B3047 1.691 16.016 -40.272 1.00 0.00 O +HETATM21906 H1 HOH B3047 2.404 16.290 -40.849 1.00 0.00 H +HETATM21907 H2 HOH B3047 1.104 15.515 -40.838 1.00 0.00 H +HETATM21908 O HOH B3048 1.040 30.629 -41.613 1.00 0.00 O +HETATM21909 H1 HOH B3048 1.128 30.814 -42.548 1.00 0.00 H +HETATM21910 H2 HOH B3048 1.852 30.179 -41.380 1.00 0.00 H +HETATM21911 O HOH B3049 3.994 15.281 -23.844 1.00 0.00 O +HETATM21912 H1 HOH B3049 4.432 15.807 -24.513 1.00 0.00 H +HETATM21913 H2 HOH B3049 3.688 14.504 -24.312 1.00 0.00 H +HETATM21914 O HOH B3050 -10.666 10.622 -14.351 1.00 0.00 O +HETATM21915 H1 HOH B3050 -11.563 10.489 -14.046 1.00 0.00 H +HETATM21916 H2 HOH B3050 -10.127 10.506 -13.568 1.00 0.00 H +HETATM21917 O HOH B3051 -3.430 14.198 -25.390 1.00 0.00 O +HETATM21918 H1 HOH B3051 -3.790 13.720 -26.137 1.00 0.00 H +HETATM21919 H2 HOH B3051 -2.848 14.850 -25.781 1.00 0.00 H +HETATM21920 O HOH B3052 -4.820 23.269 -13.825 1.00 0.00 O +HETATM21921 H1 HOH B3052 -4.751 22.747 -13.025 1.00 0.00 H +HETATM21922 H2 HOH B3052 -4.433 22.718 -14.505 1.00 0.00 H +HETATM21923 O HOH B3053 5.033 19.591 -41.929 1.00 0.00 O +HETATM21924 H1 HOH B3053 5.411 19.431 -42.793 1.00 0.00 H +HETATM21925 H2 HOH B3053 4.516 18.806 -41.744 1.00 0.00 H +HETATM21926 O HOH B3054 -0.558 26.603 -13.431 1.00 0.00 O +HETATM21927 H1 HOH B3054 -0.595 27.196 -12.681 1.00 0.00 H +HETATM21928 H2 HOH B3054 0.283 26.793 -13.847 1.00 0.00 H +HETATM21929 O HOH B3055 -21.769 26.199 -15.540 1.00 0.00 O +HETATM21930 H1 HOH B3055 -22.003 25.856 -16.402 1.00 0.00 H +HETATM21931 H2 HOH B3055 -20.837 25.999 -15.447 1.00 0.00 H +HETATM21932 O HOH B3056 -2.952 23.021 -18.891 1.00 0.00 O +HETATM21933 H1 HOH B3056 -2.751 22.155 -18.535 1.00 0.00 H +HETATM21934 H2 HOH B3056 -3.093 22.870 -19.825 1.00 0.00 H +HETATM21935 O HOH B3057 0.012 26.265 -16.625 1.00 0.00 O +HETATM21936 H1 HOH B3057 0.127 27.151 -16.967 1.00 0.00 H +HETATM21937 H2 HOH B3057 -0.334 26.392 -15.741 1.00 0.00 H +HETATM21938 O HOH B3058 4.804 20.192 -20.660 1.00 0.00 O +HETATM21939 H1 HOH B3058 3.912 20.402 -20.937 1.00 0.00 H +HETATM21940 H2 HOH B3058 4.722 19.976 -19.731 1.00 0.00 H +HETATM21941 O HOH B3059 3.144 21.463 -24.318 1.00 0.00 O +HETATM21942 H1 HOH B3059 3.213 20.510 -24.378 1.00 0.00 H +HETATM21943 H2 HOH B3059 3.233 21.652 -23.384 1.00 0.00 H +HETATM21944 O HOH B3060 3.747 22.890 -19.161 1.00 0.00 O +HETATM21945 H1 HOH B3060 4.390 22.490 -18.574 1.00 0.00 H +HETATM21946 H2 HOH B3060 3.081 23.251 -18.576 1.00 0.00 H +HETATM21947 O HOH B3061 -23.396 23.737 -16.349 1.00 0.00 O +HETATM21948 H1 HOH B3061 -23.094 23.824 -15.445 1.00 0.00 H +HETATM21949 H2 HOH B3061 -22.628 23.429 -16.830 1.00 0.00 H +HETATM21950 O HOH B3062 -2.608 23.175 -40.761 1.00 0.00 O +HETATM21951 H1 HOH B3062 -2.598 23.521 -41.653 1.00 0.00 H +HETATM21952 H2 HOH B3062 -3.416 22.664 -40.711 1.00 0.00 H +HETATM21953 O HOH B3063 -23.689 14.295 -16.565 1.00 0.00 O +HETATM21954 H1 HOH B3063 -23.550 14.149 -17.500 1.00 0.00 H +HETATM21955 H2 HOH B3063 -23.495 15.223 -16.435 1.00 0.00 H +HETATM21956 O HOH B3064 3.659 35.584 -42.944 1.00 0.00 O +HETATM21957 H1 HOH B3064 3.280 36.198 -43.574 1.00 0.00 H +HETATM21958 H2 HOH B3064 4.419 36.045 -42.589 1.00 0.00 H +HETATM21959 O HOH B3065 -21.455 20.070 -20.225 1.00 0.00 O +HETATM21960 H1 HOH B3065 -22.046 20.638 -20.720 1.00 0.00 H +HETATM21961 H2 HOH B3065 -20.872 20.674 -19.765 1.00 0.00 H +HETATM21962 O HOH B3066 -3.178 14.814 -18.737 1.00 0.00 O +HETATM21963 H1 HOH B3066 -4.022 15.078 -18.372 1.00 0.00 H +HETATM21964 H2 HOH B3066 -3.116 13.878 -18.547 1.00 0.00 H +HETATM21965 O HOH B3067 2.172 15.393 -17.206 1.00 0.00 O +HETATM21966 H1 HOH B3067 1.449 14.780 -17.339 1.00 0.00 H +HETATM21967 H2 HOH B3067 2.951 14.908 -17.479 1.00 0.00 H +HETATM21968 O HOH B3068 4.388 37.998 -40.097 1.00 0.00 O +HETATM21969 H1 HOH B3068 4.504 37.099 -39.789 1.00 0.00 H +HETATM21970 H2 HOH B3068 5.106 38.136 -40.714 1.00 0.00 H +HETATM21971 O HOH B3069 -21.723 16.886 -19.815 1.00 0.00 O +HETATM21972 H1 HOH B3069 -21.456 17.698 -20.247 1.00 0.00 H +HETATM21973 H2 HOH B3069 -22.268 16.438 -20.463 1.00 0.00 H +HETATM21974 O HOH B3070 -1.939 34.285 -42.326 1.00 0.00 O +HETATM21975 H1 HOH B3070 -2.715 34.213 -41.770 1.00 0.00 H +HETATM21976 H2 HOH B3070 -1.866 33.429 -42.748 1.00 0.00 H +HETATM21977 O HOH B3071 2.637 17.568 -22.235 1.00 0.00 O +HETATM21978 H1 HOH B3071 2.792 17.381 -21.309 1.00 0.00 H +HETATM21979 H2 HOH B3071 1.803 17.139 -22.429 1.00 0.00 H +HETATM21980 O HOH B3072 -21.137 28.512 -18.354 1.00 0.00 O +HETATM21981 H1 HOH B3072 -21.762 27.788 -18.330 1.00 0.00 H +HETATM21982 H2 HOH B3072 -20.289 28.105 -18.177 1.00 0.00 H +HETATM21983 O HOH B3073 -19.189 25.059 -14.414 1.00 0.00 O +HETATM21984 H1 HOH B3073 -19.122 24.460 -15.157 1.00 0.00 H +HETATM21985 H2 HOH B3073 -18.281 25.231 -14.163 1.00 0.00 H +HETATM21986 O HOH B3074 -4.815 29.073 -38.353 1.00 0.00 O +HETATM21987 H1 HOH B3074 -4.544 28.315 -38.870 1.00 0.00 H +HETATM21988 H2 HOH B3074 -4.800 29.803 -38.972 1.00 0.00 H +HETATM21989 O HOH B3075 2.568 20.385 -37.597 1.00 0.00 O +HETATM21990 H1 HOH B3075 2.925 21.250 -37.399 1.00 0.00 H +HETATM21991 H2 HOH B3075 3.171 20.019 -38.245 1.00 0.00 H +HETATM21992 O HOH B3076 -2.185 17.163 -19.911 1.00 0.00 O +HETATM21993 H1 HOH B3076 -1.739 17.044 -20.749 1.00 0.00 H +HETATM21994 H2 HOH B3076 -2.387 16.274 -19.618 1.00 0.00 H +HETATM21995 O HOH B3077 -1.317 36.636 -27.189 1.00 0.00 O +HETATM21996 H1 HOH B3077 -2.254 36.634 -26.995 1.00 0.00 H +HETATM21997 H2 HOH B3077 -1.194 35.896 -27.784 1.00 0.00 H +HETATM21998 O HOH B3078 1.711 24.790 -20.233 1.00 0.00 O +HETATM21999 H1 HOH B3078 2.458 24.383 -20.672 1.00 0.00 H +HETATM22000 H2 HOH B3078 1.796 24.523 -19.318 1.00 0.00 H +HETATM22001 O HOH B3079 -22.658 14.562 -38.918 1.00 0.00 O +HETATM22002 H1 HOH B3079 -22.979 14.145 -39.718 1.00 0.00 H +HETATM22003 H2 HOH B3079 -23.286 14.303 -38.244 1.00 0.00 H +HETATM22004 O HOH B3080 2.340 38.708 -41.921 1.00 0.00 O +HETATM22005 H1 HOH B3080 3.160 38.357 -41.574 1.00 0.00 H +HETATM22006 H2 HOH B3080 1.960 39.197 -41.191 1.00 0.00 H +HETATM22007 O HOH B3081 -0.116 33.357 -24.777 1.00 0.00 O +HETATM22008 H1 HOH B3081 -0.096 32.571 -24.230 1.00 0.00 H +HETATM22009 H2 HOH B3081 0.777 33.438 -25.113 1.00 0.00 H +HETATM22010 O HOH B3082 -18.210 31.345 -17.766 1.00 0.00 O +HETATM22011 H1 HOH B3082 -17.749 32.123 -18.079 1.00 0.00 H +HETATM22012 H2 HOH B3082 -17.571 30.637 -17.852 1.00 0.00 H +HETATM22013 O HOH B3083 -0.196 28.323 -41.379 1.00 0.00 O +HETATM22014 H1 HOH B3083 0.162 29.188 -41.580 1.00 0.00 H +HETATM22015 H2 HOH B3083 0.456 27.921 -40.804 1.00 0.00 H +HETATM22016 O HOH B3084 0.873 24.950 -23.906 1.00 0.00 O +HETATM22017 H1 HOH B3084 0.309 25.154 -23.159 1.00 0.00 H +HETATM22018 H2 HOH B3084 0.656 25.615 -24.559 1.00 0.00 H +HETATM22019 O HOH B3085 3.517 12.753 -42.356 1.00 0.00 O +HETATM22020 H1 HOH B3085 2.767 12.180 -42.195 1.00 0.00 H +HETATM22021 H2 HOH B3085 3.199 13.630 -42.145 1.00 0.00 H +HETATM22022 O HOH B3086 -6.783 15.759 -21.280 1.00 0.00 O +HETATM22023 H1 HOH B3086 -6.445 14.865 -21.230 1.00 0.00 H +HETATM22024 H2 HOH B3086 -6.132 16.234 -21.797 1.00 0.00 H +HETATM22025 O HOH B3087 -5.739 13.607 -15.446 1.00 0.00 O +HETATM22026 H1 HOH B3087 -4.926 13.109 -15.531 1.00 0.00 H +HETATM22027 H2 HOH B3087 -5.786 13.834 -14.517 1.00 0.00 H +HETATM22028 O HOH B3088 -4.304 16.416 -22.468 1.00 0.00 O +HETATM22029 H1 HOH B3088 -3.961 15.554 -22.703 1.00 0.00 H +HETATM22030 H2 HOH B3088 -3.525 16.951 -22.316 1.00 0.00 H +HETATM22031 O HOH B3089 5.042 12.980 -27.073 1.00 0.00 O +HETATM22032 H1 HOH B3089 4.865 12.199 -26.548 1.00 0.00 H +HETATM22033 H2 HOH B3089 4.535 13.673 -26.649 1.00 0.00 H +HETATM22034 O HOH B3090 -6.492 17.439 -19.023 1.00 0.00 O +HETATM22035 H1 HOH B3090 -6.614 16.490 -19.053 1.00 0.00 H +HETATM22036 H2 HOH B3090 -7.356 17.785 -18.797 1.00 0.00 H +HETATM22037 O HOH B3091 -2.808 25.497 -17.725 1.00 0.00 O +HETATM22038 H1 HOH B3091 -2.130 25.317 -17.074 1.00 0.00 H +HETATM22039 H2 HOH B3091 -2.985 24.647 -18.129 1.00 0.00 H +HETATM22040 O HOH B3092 -0.371 14.521 -38.074 1.00 0.00 O +HETATM22041 H1 HOH B3092 -0.487 14.337 -39.006 1.00 0.00 H +HETATM22042 H2 HOH B3092 -0.124 13.679 -37.692 1.00 0.00 H +HETATM22043 O HOH B3093 4.326 14.795 -19.172 1.00 0.00 O +HETATM22044 H1 HOH B3093 4.857 15.479 -18.763 1.00 0.00 H +HETATM22045 H2 HOH B3093 4.899 14.029 -19.197 1.00 0.00 H +HETATM22046 O HOH B3094 -21.855 13.605 -14.151 1.00 0.00 O +HETATM22047 H1 HOH B3094 -22.032 14.544 -14.108 1.00 0.00 H +HETATM22048 H2 HOH B3094 -22.367 13.297 -14.899 1.00 0.00 H +HETATM22049 O HOH B3095 -14.482 21.620 -25.966 1.00 0.00 O +HETATM22050 H1 HOH B3095 -14.171 21.038 -25.273 1.00 0.00 H +HETATM22051 H2 HOH B3095 -14.249 21.170 -26.779 1.00 0.00 H +HETATM22052 O HOH B3096 -22.118 25.776 -18.433 1.00 0.00 O +HETATM22053 H1 HOH B3096 -22.879 25.283 -18.738 1.00 0.00 H +HETATM22054 H2 HOH B3096 -21.365 25.266 -18.732 1.00 0.00 H +HETATM22055 O HOH B3097 -4.236 26.034 -14.167 1.00 0.00 O +HETATM22056 H1 HOH B3097 -4.450 25.119 -14.346 1.00 0.00 H +HETATM22057 H2 HOH B3097 -3.795 26.016 -13.317 1.00 0.00 H +HETATM22058 O HOH B3098 -4.369 19.018 -19.736 1.00 0.00 O +HETATM22059 H1 HOH B3098 -3.571 18.490 -19.689 1.00 0.00 H +HETATM22060 H2 HOH B3098 -5.068 18.419 -19.472 1.00 0.00 H +HETATM22061 O HOH B3099 -0.766 22.535 -28.952 1.00 0.00 O +HETATM22062 H1 HOH B3099 -1.065 22.442 -29.856 1.00 0.00 H +HETATM22063 H2 HOH B3099 -0.506 23.453 -28.878 1.00 0.00 H +HETATM22064 O HOH B3100 -2.445 28.273 -15.721 1.00 0.00 O +HETATM22065 H1 HOH B3100 -2.686 29.032 -15.190 1.00 0.00 H +HETATM22066 H2 HOH B3100 -3.166 27.655 -15.599 1.00 0.00 H +HETATM22067 O HOH B3101 -3.712 30.468 -14.592 1.00 0.00 O +HETATM22068 H1 HOH B3101 -3.565 30.747 -13.689 1.00 0.00 H +HETATM22069 H2 HOH B3101 -3.807 31.284 -15.084 1.00 0.00 H +HETATM22070 O HOH B3102 -1.275 16.908 -22.413 1.00 0.00 O +HETATM22071 H1 HOH B3102 -0.800 17.604 -22.867 1.00 0.00 H +HETATM22072 H2 HOH B3102 -0.789 16.110 -22.623 1.00 0.00 H +HETATM22073 O HOH B3103 -24.251 16.988 -18.109 1.00 0.00 O +HETATM22074 H1 HOH B3103 -23.371 17.122 -18.463 1.00 0.00 H +HETATM22075 H2 HOH B3103 -24.694 17.826 -18.244 1.00 0.00 H +HETATM22076 O HOH B3104 -3.089 14.027 -32.908 1.00 0.00 O +HETATM22077 H1 HOH B3104 -2.201 14.245 -32.625 1.00 0.00 H +HETATM22078 H2 HOH B3104 -3.415 14.831 -33.314 1.00 0.00 H +HETATM22079 O HOH B3105 -19.094 21.370 -35.597 1.00 0.00 O +HETATM22080 H1 HOH B3105 -19.527 20.737 -35.023 1.00 0.00 H +HETATM22081 H2 HOH B3105 -18.797 22.063 -35.008 1.00 0.00 H +HETATM22082 O HOH B3106 -18.320 15.853 -30.155 1.00 0.00 O +HETATM22083 H1 HOH B3106 -17.610 15.740 -30.787 1.00 0.00 H +HETATM22084 H2 HOH B3106 -18.392 16.800 -30.041 1.00 0.00 H +HETATM22085 O HOH B3107 1.506 24.033 -17.763 1.00 0.00 O +HETATM22086 H1 HOH B3107 1.548 23.411 -17.036 1.00 0.00 H +HETATM22087 H2 HOH B3107 0.982 24.759 -17.426 1.00 0.00 H +HETATM22088 O HOH B3108 2.597 35.937 -20.970 1.00 0.00 O +HETATM22089 H1 HOH B3108 3.519 36.028 -20.726 1.00 0.00 H +HETATM22090 H2 HOH B3108 2.434 36.666 -21.568 1.00 0.00 H +HETATM22091 O HOH B3109 -23.863 19.580 -29.247 1.00 0.00 O +HETATM22092 H1 HOH B3109 -24.545 19.595 -28.575 1.00 0.00 H +HETATM22093 H2 HOH B3109 -24.147 18.903 -29.862 1.00 0.00 H +HETATM22094 O HOH B3110 -2.365 23.761 -27.027 1.00 0.00 O +HETATM22095 H1 HOH B3110 -1.724 23.193 -27.455 1.00 0.00 H +HETATM22096 H2 HOH B3110 -1.882 24.165 -26.306 1.00 0.00 H +HETATM22097 O HOH B3111 -3.021 33.398 -15.990 1.00 0.00 O +HETATM22098 H1 HOH B3111 -2.320 33.952 -16.334 1.00 0.00 H +HETATM22099 H2 HOH B3111 -3.552 33.987 -15.455 1.00 0.00 H +HETATM22100 O HOH B3112 -21.235 25.723 -25.703 1.00 0.00 O +HETATM22101 H1 HOH B3112 -21.084 26.550 -25.246 1.00 0.00 H +HETATM22102 H2 HOH B3112 -22.048 25.862 -26.189 1.00 0.00 H +HETATM22103 O HOH B3113 -0.258 13.530 -22.022 1.00 0.00 O +HETATM22104 H1 HOH B3113 0.216 14.290 -22.361 1.00 0.00 H +HETATM22105 H2 HOH B3113 0.170 13.333 -21.189 1.00 0.00 H +HETATM22106 O HOH B3114 -24.498 19.042 -15.695 1.00 0.00 O +HETATM22107 H1 HOH B3114 -23.932 19.311 -16.419 1.00 0.00 H +HETATM22108 H2 HOH B3114 -23.919 18.563 -15.102 1.00 0.00 H +HETATM22109 O HOH B3115 -10.630 16.267 -27.506 1.00 0.00 O +HETATM22110 H1 HOH B3115 -10.127 16.662 -28.218 1.00 0.00 H +HETATM22111 H2 HOH B3115 -10.944 17.012 -26.993 1.00 0.00 H +HETATM22112 O HOH B3116 -20.458 24.130 -23.049 1.00 0.00 O +HETATM22113 H1 HOH B3116 -21.048 24.860 -22.864 1.00 0.00 H +HETATM22114 H2 HOH B3116 -20.502 24.021 -23.999 1.00 0.00 H +HETATM22115 O HOH B3117 -5.019 18.909 -23.180 1.00 0.00 O +HETATM22116 H1 HOH B3117 -5.402 19.712 -22.827 1.00 0.00 H +HETATM22117 H2 HOH B3117 -5.260 18.230 -22.549 1.00 0.00 H +HETATM22118 O HOH B3118 -7.156 12.056 -28.882 1.00 0.00 O +HETATM22119 H1 HOH B3118 -6.915 11.498 -28.142 1.00 0.00 H +HETATM22120 H2 HOH B3118 -7.376 12.899 -28.485 1.00 0.00 H +HETATM22121 O HOH B3119 -18.911 24.131 -17.008 1.00 0.00 O +HETATM22122 H1 HOH B3119 -19.521 23.496 -17.385 1.00 0.00 H +HETATM22123 H2 HOH B3119 -18.104 23.636 -16.871 1.00 0.00 H +HETATM22124 O HOH B3120 -18.196 13.460 -19.284 1.00 0.00 O +HETATM22125 H1 HOH B3120 -17.340 13.248 -18.911 1.00 0.00 H +HETATM22126 H2 HOH B3120 -18.745 13.659 -18.526 1.00 0.00 H +HETATM22127 O HOH B3121 -23.721 23.938 -19.620 1.00 0.00 O +HETATM22128 H1 HOH B3121 -24.660 23.762 -19.564 1.00 0.00 H +HETATM22129 H2 HOH B3121 -23.391 23.285 -20.237 1.00 0.00 H +HETATM22130 O HOH B3122 -22.318 22.319 -21.473 1.00 0.00 O +HETATM22131 H1 HOH B3122 -21.594 22.863 -21.782 1.00 0.00 H +HETATM22132 H2 HOH B3122 -23.053 22.553 -22.039 1.00 0.00 H +HETATM22133 O HOH B3123 3.102 18.110 -35.768 1.00 0.00 O +HETATM22134 H1 HOH B3123 2.707 18.870 -36.196 1.00 0.00 H +HETATM22135 H2 HOH B3123 3.081 17.423 -36.434 1.00 0.00 H +HETATM22136 O HOH B3124 -19.733 18.020 -42.784 1.00 0.00 O +HETATM22137 H1 HOH B3124 -19.822 18.956 -42.605 1.00 0.00 H +HETATM22138 H2 HOH B3124 -18.792 17.854 -42.729 1.00 0.00 H +HETATM22139 O HOH B3125 -20.793 15.108 -28.422 1.00 0.00 O +HETATM22140 H1 HOH B3125 -20.085 15.561 -28.881 1.00 0.00 H +HETATM22141 H2 HOH B3125 -21.525 15.725 -28.441 1.00 0.00 H +HETATM22142 O HOH B3126 -10.004 18.409 -22.654 1.00 0.00 O +HETATM22143 H1 HOH B3126 -9.945 19.361 -22.577 1.00 0.00 H +HETATM22144 H2 HOH B3126 -9.974 18.242 -23.596 1.00 0.00 H +HETATM22145 O HOH B3127 -21.938 39.262 -21.823 1.00 0.00 O +HETATM22146 H1 HOH B3127 -22.605 38.577 -21.841 1.00 0.00 H +HETATM22147 H2 HOH B3127 -22.228 39.897 -22.478 1.00 0.00 H +HETATM22148 O HOH B3128 -4.732 26.877 -21.479 1.00 0.00 O +HETATM22149 H1 HOH B3128 -4.097 27.072 -20.790 1.00 0.00 H +HETATM22150 H2 HOH B3128 -4.965 27.732 -21.841 1.00 0.00 H +HETATM22151 O HOH B3129 2.763 22.196 -21.713 1.00 0.00 O +HETATM22152 H1 HOH B3129 1.982 21.709 -21.450 1.00 0.00 H +HETATM22153 H2 HOH B3129 3.333 22.170 -20.945 1.00 0.00 H +HETATM22154 O HOH B3130 -22.662 14.373 -25.783 1.00 0.00 O +HETATM22155 H1 HOH B3130 -23.104 13.927 -26.506 1.00 0.00 H +HETATM22156 H2 HOH B3130 -23.291 15.031 -25.487 1.00 0.00 H +HETATM22157 O HOH B3131 -20.586 12.953 -37.604 1.00 0.00 O +HETATM22158 H1 HOH B3131 -19.632 13.030 -37.571 1.00 0.00 H +HETATM22159 H2 HOH B3131 -20.869 13.698 -38.134 1.00 0.00 H +HETATM22160 O HOH B3132 -2.062 20.170 -21.381 1.00 0.00 O +HETATM22161 H1 HOH B3132 -2.651 20.920 -21.471 1.00 0.00 H +HETATM22162 H2 HOH B3132 -2.609 19.480 -21.004 1.00 0.00 H +HETATM22163 O HOH B3133 4.241 30.367 -22.764 1.00 0.00 O +HETATM22164 H1 HOH B3133 4.831 30.677 -22.078 1.00 0.00 H +HETATM22165 H2 HOH B3133 4.135 31.118 -23.348 1.00 0.00 H +HETATM22166 O HOH B3134 -5.856 35.515 -42.428 1.00 0.00 O +HETATM22167 H1 HOH B3134 -5.759 36.417 -42.122 1.00 0.00 H +HETATM22168 H2 HOH B3134 -5.175 35.414 -43.094 1.00 0.00 H +HETATM22169 O HOH B3135 -0.052 25.132 -29.712 1.00 0.00 O +HETATM22170 H1 HOH B3135 -0.634 25.861 -29.925 1.00 0.00 H +HETATM22171 H2 HOH B3135 0.510 25.470 -29.014 1.00 0.00 H +HETATM22172 O HOH B3136 -1.825 25.391 -38.857 1.00 0.00 O +HETATM22173 H1 HOH B3136 -2.483 25.902 -39.329 1.00 0.00 H +HETATM22174 H2 HOH B3136 -1.882 24.515 -39.238 1.00 0.00 H +HETATM22175 O HOH B3137 -4.818 9.873 -25.908 1.00 0.00 O +HETATM22176 H1 HOH B3137 -4.520 10.163 -26.770 1.00 0.00 H +HETATM22177 H2 HOH B3137 -5.692 10.251 -25.816 1.00 0.00 H +HETATM22178 O HOH B3138 0.206 35.998 -23.377 1.00 0.00 O +HETATM22179 H1 HOH B3138 0.940 35.548 -23.796 1.00 0.00 H +HETATM22180 H2 HOH B3138 -0.570 35.657 -23.823 1.00 0.00 H +HETATM22181 O HOH B3139 -2.401 39.545 -38.855 1.00 0.00 O +HETATM22182 H1 HOH B3139 -2.880 40.367 -38.759 1.00 0.00 H +HETATM22183 H2 HOH B3139 -2.079 39.350 -37.975 1.00 0.00 H +HETATM22184 O HOH B3140 -4.594 33.812 -29.585 1.00 0.00 O +HETATM22185 H1 HOH B3140 -4.094 33.955 -30.389 1.00 0.00 H +HETATM22186 H2 HOH B3140 -3.992 33.341 -29.009 1.00 0.00 H +HETATM22187 O HOH B3141 -8.135 12.407 -36.109 1.00 0.00 O +HETATM22188 H1 HOH B3141 -7.874 11.531 -36.392 1.00 0.00 H +HETATM22189 H2 HOH B3141 -7.315 12.834 -35.863 1.00 0.00 H +HETATM22190 O HOH B3142 -6.517 13.463 -34.322 1.00 0.00 O +HETATM22191 H1 HOH B3142 -6.350 14.393 -34.166 1.00 0.00 H +HETATM22192 H2 HOH B3142 -6.677 13.098 -33.452 1.00 0.00 H +HETATM22193 O HOH B3143 -4.043 33.922 -40.321 1.00 0.00 O +HETATM22194 H1 HOH B3143 -4.767 34.411 -40.710 1.00 0.00 H +HETATM22195 H2 HOH B3143 -4.122 34.084 -39.381 1.00 0.00 H +HETATM22196 O HOH B3144 -2.673 9.826 -23.739 1.00 0.00 O +HETATM22197 H1 HOH B3144 -2.061 9.612 -24.444 1.00 0.00 H +HETATM22198 H2 HOH B3144 -3.416 10.235 -24.183 1.00 0.00 H +HETATM22199 O HOH B3145 2.777 31.229 -35.019 1.00 0.00 O +HETATM22200 H1 HOH B3145 2.645 31.813 -34.272 1.00 0.00 H +HETATM22201 H2 HOH B3145 1.994 30.679 -35.036 1.00 0.00 H +HETATM22202 O HOH B3146 -3.258 11.925 -38.406 1.00 0.00 O +HETATM22203 H1 HOH B3146 -3.261 12.474 -37.621 1.00 0.00 H +HETATM22204 H2 HOH B3146 -2.811 12.454 -39.067 1.00 0.00 H +HETATM22205 O HOH B3147 -2.364 19.954 -26.925 1.00 0.00 O +HETATM22206 H1 HOH B3147 -2.389 20.133 -27.866 1.00 0.00 H +HETATM22207 H2 HOH B3147 -1.484 19.609 -26.770 1.00 0.00 H +HETATM22208 O HOH B3148 -7.763 27.905 -29.790 1.00 0.00 O +HETATM22209 H1 HOH B3148 -7.643 27.315 -30.534 1.00 0.00 H +HETATM22210 H2 HOH B3148 -6.925 28.358 -29.706 1.00 0.00 H +HETATM22211 O HOH B3149 3.492 27.246 -33.784 1.00 0.00 O +HETATM22212 H1 HOH B3149 3.375 27.112 -32.844 1.00 0.00 H +HETATM22213 H2 HOH B3149 3.936 28.092 -33.852 1.00 0.00 H +HETATM22214 O HOH B3150 -23.339 35.418 -29.174 1.00 0.00 O +HETATM22215 H1 HOH B3150 -24.163 35.054 -28.852 1.00 0.00 H +HETATM22216 H2 HOH B3150 -23.141 34.906 -29.958 1.00 0.00 H +HETATM22217 O HOH B3151 -22.438 39.502 -24.503 1.00 0.00 O +HETATM22218 H1 HOH B3151 -22.125 38.598 -24.490 1.00 0.00 H +HETATM22219 H2 HOH B3151 -22.861 39.597 -25.357 1.00 0.00 H +HETATM22220 O HOH B3152 -23.216 28.275 -23.105 1.00 0.00 O +HETATM22221 H1 HOH B3152 -24.101 28.595 -23.279 1.00 0.00 H +HETATM22222 H2 HOH B3152 -23.337 27.360 -22.850 1.00 0.00 H +HETATM22223 O HOH B3153 -22.292 38.148 -39.637 1.00 0.00 O +HETATM22224 H1 HOH B3153 -22.724 38.589 -40.368 1.00 0.00 H +HETATM22225 H2 HOH B3153 -21.905 38.858 -39.124 1.00 0.00 H +HETATM22226 O HOH B3154 -6.913 29.429 -36.212 1.00 0.00 O +HETATM22227 H1 HOH B3154 -7.801 29.084 -36.118 1.00 0.00 H +HETATM22228 H2 HOH B3154 -6.651 29.178 -37.098 1.00 0.00 H +HETATM22229 O HOH B3155 2.303 27.378 -29.586 1.00 0.00 O +HETATM22230 H1 HOH B3155 1.907 27.598 -28.742 1.00 0.00 H +HETATM22231 H2 HOH B3155 2.440 26.431 -29.546 1.00 0.00 H +HETATM22232 O HOH B3156 -4.440 33.361 -37.693 1.00 0.00 O +HETATM22233 H1 HOH B3156 -4.913 32.529 -37.676 1.00 0.00 H +HETATM22234 H2 HOH B3156 -3.526 33.120 -37.542 1.00 0.00 H +HETATM22235 O HOH B3157 -1.328 31.440 -29.654 1.00 0.00 O +HETATM22236 H1 HOH B3157 -1.803 31.424 -30.485 1.00 0.00 H +HETATM22237 H2 HOH B3157 -0.420 31.254 -29.893 1.00 0.00 H +HETATM22238 O HOH B3158 -2.846 36.838 -39.211 1.00 0.00 O +HETATM22239 H1 HOH B3158 -2.539 36.517 -40.059 1.00 0.00 H +HETATM22240 H2 HOH B3158 -2.571 37.755 -39.188 1.00 0.00 H +HETATM22241 O HOH B3159 -1.806 32.997 -36.896 1.00 0.00 O +HETATM22242 H1 HOH B3159 -1.858 32.213 -36.349 1.00 0.00 H +HETATM22243 H2 HOH B3159 -0.888 33.044 -37.163 1.00 0.00 H +HETATM22244 O HOH B3160 -21.636 33.056 -21.441 1.00 0.00 O +HETATM22245 H1 HOH B3160 -21.483 33.425 -22.310 1.00 0.00 H +HETATM22246 H2 HOH B3160 -21.825 33.814 -20.888 1.00 0.00 H +HETATM22247 O HOH B3161 0.857 13.061 -30.735 1.00 0.00 O +HETATM22248 H1 HOH B3161 0.484 12.454 -31.374 1.00 0.00 H +HETATM22249 H2 HOH B3161 1.713 13.293 -31.095 1.00 0.00 H +HETATM22250 O HOH B3162 -21.319 36.582 -27.573 1.00 0.00 O +HETATM22251 H1 HOH B3162 -21.960 36.108 -28.102 1.00 0.00 H +HETATM22252 H2 HOH B3162 -21.256 37.443 -27.986 1.00 0.00 H +HETATM22253 O HOH B3163 -0.260 31.640 -39.410 1.00 0.00 O +HETATM22254 H1 HOH B3163 0.385 32.263 -39.076 1.00 0.00 H +HETATM22255 H2 HOH B3163 0.065 31.399 -40.277 1.00 0.00 H +HETATM22256 O HOH B3164 0.951 26.334 -39.415 1.00 0.00 O +HETATM22257 H1 HOH B3164 1.058 25.678 -40.104 1.00 0.00 H +HETATM22258 H2 HOH B3164 0.117 26.112 -39.000 1.00 0.00 H +HETATM22259 O HOH B3165 -23.164 34.193 -14.169 1.00 0.00 O +HETATM22260 H1 HOH B3165 -23.620 33.403 -13.880 1.00 0.00 H +HETATM22261 H2 HOH B3165 -22.253 33.919 -14.277 1.00 0.00 H +HETATM22262 O HOH B3166 1.301 30.704 -19.895 1.00 0.00 O +HETATM22263 H1 HOH B3166 1.566 31.507 -20.343 1.00 0.00 H +HETATM22264 H2 HOH B3166 0.656 30.305 -20.478 1.00 0.00 H +HETATM22265 O HOH B3167 3.700 24.857 -29.020 1.00 0.00 O +HETATM22266 H1 HOH B3167 3.956 23.968 -29.264 1.00 0.00 H +HETATM22267 H2 HOH B3167 4.334 25.420 -29.466 1.00 0.00 H +HETATM22268 O HOH B3168 -2.875 27.491 -34.154 1.00 0.00 O +HETATM22269 H1 HOH B3168 -3.685 27.779 -33.733 1.00 0.00 H +HETATM22270 H2 HOH B3168 -3.165 26.984 -34.912 1.00 0.00 H +HETATM22271 O HOH B3169 -3.063 31.112 -32.238 1.00 0.00 O +HETATM22272 H1 HOH B3169 -4.000 31.195 -32.061 1.00 0.00 H +HETATM22273 H2 HOH B3169 -3.016 30.736 -33.117 1.00 0.00 H +HETATM22274 O HOH B3170 -4.431 35.777 -14.765 1.00 0.00 O +HETATM22275 H1 HOH B3170 -5.317 36.133 -14.828 1.00 0.00 H +HETATM22276 H2 HOH B3170 -3.990 36.089 -15.555 1.00 0.00 H +HETATM22277 O HOH B3171 -1.604 29.126 -25.766 1.00 0.00 O +HETATM22278 H1 HOH B3171 -2.071 29.877 -26.134 1.00 0.00 H +HETATM22279 H2 HOH B3171 -0.946 29.513 -25.188 1.00 0.00 H +HETATM22280 O HOH B3172 -4.659 31.354 -35.554 1.00 0.00 O +HETATM22281 H1 HOH B3172 -5.254 30.686 -35.895 1.00 0.00 H +HETATM22282 H2 HOH B3172 -3.861 30.874 -35.335 1.00 0.00 H +HETATM22283 O HOH B3173 -0.668 27.562 -32.632 1.00 0.00 O +HETATM22284 H1 HOH B3173 -0.219 26.748 -32.859 1.00 0.00 H +HETATM22285 H2 HOH B3173 -1.419 27.594 -33.225 1.00 0.00 H +HETATM22286 O HOH B3174 3.099 35.650 -36.638 1.00 0.00 O +HETATM22287 H1 HOH B3174 3.386 34.747 -36.508 1.00 0.00 H +HETATM22288 H2 HOH B3174 3.024 35.744 -37.588 1.00 0.00 H +HETATM22289 O HOH B3175 2.782 35.037 -24.284 1.00 0.00 O +HETATM22290 H1 HOH B3175 2.859 34.405 -24.998 1.00 0.00 H +HETATM22291 H2 HOH B3175 3.571 35.574 -24.352 1.00 0.00 H +HETATM22292 O HOH B3176 4.626 25.064 -25.761 1.00 0.00 O +HETATM22293 H1 HOH B3176 4.296 24.858 -24.887 1.00 0.00 H +HETATM22294 H2 HOH B3176 4.186 24.439 -26.337 1.00 0.00 H +HETATM22295 O HOH B3177 -7.347 32.524 -25.476 1.00 0.00 O +HETATM22296 H1 HOH B3177 -7.491 31.829 -26.119 1.00 0.00 H +HETATM22297 H2 HOH B3177 -7.596 33.328 -25.931 1.00 0.00 H +HETATM22298 O HOH B3178 1.144 11.955 -40.871 1.00 0.00 O +HETATM22299 H1 HOH B3178 0.325 12.448 -40.916 1.00 0.00 H +HETATM22300 H2 HOH B3178 0.907 11.133 -40.442 1.00 0.00 H +HETATM22301 O HOH B3179 3.466 26.292 -38.184 1.00 0.00 O +HETATM22302 H1 HOH B3179 2.793 26.259 -38.864 1.00 0.00 H +HETATM22303 H2 HOH B3179 3.855 27.163 -38.273 1.00 0.00 H +HETATM22304 O HOH B3180 -6.210 21.262 -25.014 1.00 0.00 O +HETATM22305 H1 HOH B3180 -6.259 21.503 -24.089 1.00 0.00 H +HETATM22306 H2 HOH B3180 -5.344 21.559 -25.293 1.00 0.00 H +HETATM22307 O HOH B3181 -12.577 13.995 -27.679 1.00 0.00 O +HETATM22308 H1 HOH B3181 -13.314 14.201 -27.103 1.00 0.00 H +HETATM22309 H2 HOH B3181 -11.875 14.576 -27.387 1.00 0.00 H +HETATM22310 O HOH B3182 0.256 39.527 -39.880 1.00 0.00 O +HETATM22311 H1 HOH B3182 -0.691 39.414 -39.804 1.00 0.00 H +HETATM22312 H2 HOH B3182 0.610 39.118 -39.090 1.00 0.00 H +HETATM22313 O HOH B3183 -0.217 38.283 -34.474 1.00 0.00 O +HETATM22314 H1 HOH B3183 0.615 37.810 -34.459 1.00 0.00 H +HETATM22315 H2 HOH B3183 -0.848 37.670 -34.097 1.00 0.00 H +HETATM22316 O HOH B3184 3.258 38.157 -35.559 1.00 0.00 O +HETATM22317 H1 HOH B3184 3.195 37.205 -35.640 1.00 0.00 H +HETATM22318 H2 HOH B3184 3.183 38.322 -34.619 1.00 0.00 H +HETATM22319 O HOH B3185 2.346 33.051 -26.028 1.00 0.00 O +HETATM22320 H1 HOH B3185 2.675 33.344 -26.878 1.00 0.00 H +HETATM22321 H2 HOH B3185 2.069 32.147 -26.176 1.00 0.00 H +HETATM22322 O HOH B3186 4.271 33.231 -41.013 1.00 0.00 O +HETATM22323 H1 HOH B3186 5.175 33.536 -40.945 1.00 0.00 H +HETATM22324 H2 HOH B3186 3.858 33.838 -41.627 1.00 0.00 H +HETATM22325 O HOH B3187 -6.270 39.148 -29.296 1.00 0.00 O +HETATM22326 H1 HOH B3187 -5.547 39.771 -29.228 1.00 0.00 H +HETATM22327 H2 HOH B3187 -5.851 38.317 -29.518 1.00 0.00 H +HETATM22328 O HOH B3188 -23.489 25.707 -22.149 1.00 0.00 O +HETATM22329 H1 HOH B3188 -23.352 25.461 -21.234 1.00 0.00 H +HETATM22330 H2 HOH B3188 -24.329 25.310 -22.381 1.00 0.00 H +HETATM22331 O HOH B3189 5.340 36.849 -24.993 1.00 0.00 O +HETATM22332 H1 HOH B3189 5.179 37.313 -25.815 1.00 0.00 H +HETATM22333 H2 HOH B3189 4.892 37.373 -24.330 1.00 0.00 H +HETATM22334 O HOH B3190 -17.238 33.444 -25.628 1.00 0.00 O +HETATM22335 H1 HOH B3190 -17.412 34.256 -26.102 1.00 0.00 H +HETATM22336 H2 HOH B3190 -16.889 32.848 -26.291 1.00 0.00 H +HETATM22337 O HOH B3191 -19.559 30.419 -22.811 1.00 0.00 O +HETATM22338 H1 HOH B3191 -19.473 31.347 -22.593 1.00 0.00 H +HETATM22339 H2 HOH B3191 -19.485 29.967 -21.971 1.00 0.00 H +HETATM22340 O HOH B3192 0.931 35.824 -31.372 1.00 0.00 O +HETATM22341 H1 HOH B3192 0.680 35.411 -32.198 1.00 0.00 H +HETATM22342 H2 HOH B3192 0.305 36.540 -31.262 1.00 0.00 H +HETATM22343 O HOH B3193 -8.911 33.276 -40.109 1.00 0.00 O +HETATM22344 H1 HOH B3193 -8.428 33.094 -40.915 1.00 0.00 H +HETATM22345 H2 HOH B3193 -9.006 32.421 -39.689 1.00 0.00 H +HETATM22346 O HOH B3194 -10.861 37.733 -27.782 1.00 0.00 O +HETATM22347 H1 HOH B3194 -9.925 37.664 -27.595 1.00 0.00 H +HETATM22348 H2 HOH B3194 -11.108 36.864 -28.098 1.00 0.00 H +HETATM22349 O HOH B3195 0.795 34.973 -41.334 1.00 0.00 O +HETATM22350 H1 HOH B3195 -0.116 34.682 -41.318 1.00 0.00 H +HETATM22351 H2 HOH B3195 1.016 35.019 -42.264 1.00 0.00 H +HETATM22352 O HOH B3196 -3.218 36.980 -36.597 1.00 0.00 O +HETATM22353 H1 HOH B3196 -2.953 36.753 -37.488 1.00 0.00 H +HETATM22354 H2 HOH B3196 -2.836 37.844 -36.445 1.00 0.00 H +HETATM22355 O HOH B3197 -7.318 36.675 -14.940 1.00 0.00 O +HETATM22356 H1 HOH B3197 -7.979 36.923 -14.294 1.00 0.00 H +HETATM22357 H2 HOH B3197 -7.820 36.308 -15.668 1.00 0.00 H +HETATM22358 O HOH B3198 -8.325 14.378 -27.374 1.00 0.00 O +HETATM22359 H1 HOH B3198 -8.291 14.324 -26.419 1.00 0.00 H +HETATM22360 H2 HOH B3198 -8.919 15.108 -27.551 1.00 0.00 H +HETATM22361 O HOH B3199 -21.492 37.277 -30.878 1.00 0.00 O +HETATM22362 H1 HOH B3199 -22.348 36.852 -30.930 1.00 0.00 H +HETATM22363 H2 HOH B3199 -21.104 37.144 -31.742 1.00 0.00 H +HETATM22364 O HOH B3200 4.320 29.015 -39.283 1.00 0.00 O +HETATM22365 H1 HOH B3200 5.188 28.637 -39.428 1.00 0.00 H +HETATM22366 H2 HOH B3200 3.790 28.682 -40.007 1.00 0.00 H +HETATM22367 O HOH B3201 2.948 28.704 -41.603 1.00 0.00 O +HETATM22368 H1 HOH B3201 3.441 28.989 -42.373 1.00 0.00 H +HETATM22369 H2 HOH B3201 2.975 27.748 -41.641 1.00 0.00 H +HETATM22370 O HOH B3202 -24.201 35.686 -39.503 1.00 0.00 O +HETATM22371 H1 HOH B3202 -23.769 35.144 -40.164 1.00 0.00 H +HETATM22372 H2 HOH B3202 -23.528 36.307 -39.225 1.00 0.00 H +HETATM22373 O HOH B3203 -2.465 30.079 -34.859 1.00 0.00 O +HETATM22374 H1 HOH B3203 -2.580 29.135 -34.756 1.00 0.00 H +HETATM22375 H2 HOH B3203 -1.960 30.173 -35.666 1.00 0.00 H +HETATM22376 O HOH B3204 -3.551 35.596 -31.599 1.00 0.00 O +HETATM22377 H1 HOH B3204 -3.768 35.759 -32.517 1.00 0.00 H +HETATM22378 H2 HOH B3204 -3.576 36.460 -31.189 1.00 0.00 H +HETATM22379 O HOH B3205 2.985 10.994 -36.878 1.00 0.00 O +HETATM22380 H1 HOH B3205 3.259 11.477 -37.658 1.00 0.00 H +HETATM22381 H2 HOH B3205 3.642 10.305 -36.779 1.00 0.00 H +HETATM22382 O HOH B3206 -5.879 30.707 -31.805 1.00 0.00 O +HETATM22383 H1 HOH B3206 -6.082 30.077 -32.496 1.00 0.00 H +HETATM22384 H2 HOH B3206 -6.501 31.421 -31.940 1.00 0.00 H +HETATM22385 O HOH B3207 3.221 38.737 -32.707 1.00 0.00 O +HETATM22386 H1 HOH B3207 3.080 39.185 -31.873 1.00 0.00 H +HETATM22387 H2 HOH B3207 4.130 38.441 -32.671 1.00 0.00 H +HETATM22388 O HOH B3208 -14.474 38.138 -25.577 1.00 0.00 O +HETATM22389 H1 HOH B3208 -13.824 37.437 -25.624 1.00 0.00 H +HETATM22390 H2 HOH B3208 -15.311 37.701 -25.735 1.00 0.00 H +HETATM22391 O HOH B3209 -23.749 34.899 -23.319 1.00 0.00 O +HETATM22392 H1 HOH B3209 -22.821 34.682 -23.232 1.00 0.00 H +HETATM22393 H2 HOH B3209 -23.781 35.530 -24.037 1.00 0.00 H +HETATM22394 O HOH B3210 -12.102 26.239 -14.369 1.00 0.00 O +HETATM22395 H1 HOH B3210 -11.421 26.911 -14.339 1.00 0.00 H +HETATM22396 H2 HOH B3210 -11.918 25.746 -15.169 1.00 0.00 H +HETATM22397 O HOH B3211 5.133 19.423 -39.206 1.00 0.00 O +HETATM22398 H1 HOH B3211 4.865 19.255 -40.109 1.00 0.00 H +HETATM22399 H2 HOH B3211 5.967 18.963 -39.113 1.00 0.00 H +HETATM22400 O HOH B3212 0.568 38.366 -30.251 1.00 0.00 O +HETATM22401 H1 HOH B3212 1.296 37.880 -29.864 1.00 0.00 H +HETATM22402 H2 HOH B3212 0.978 39.126 -30.663 1.00 0.00 H +HETATM22403 O HOH B3213 1.889 30.390 -26.612 1.00 0.00 O +HETATM22404 H1 HOH B3213 1.588 29.550 -26.958 1.00 0.00 H +HETATM22405 H2 HOH B3213 2.780 30.218 -26.307 1.00 0.00 H +HETATM22406 O HOH B3214 -23.451 39.773 -33.197 1.00 0.00 O +HETATM22407 H1 HOH B3214 -22.953 39.212 -33.793 1.00 0.00 H +HETATM22408 H2 HOH B3214 -24.294 39.897 -33.633 1.00 0.00 H +HETATM22409 O HOH B3215 -24.243 10.093 -37.001 1.00 0.00 O +HETATM22410 H1 HOH B3215 -24.238 10.021 -37.956 1.00 0.00 H +HETATM22411 H2 HOH B3215 -23.698 9.365 -36.703 1.00 0.00 H +HETATM22412 O HOH B3216 -4.266 36.128 -34.188 1.00 0.00 O +HETATM22413 H1 HOH B3216 -3.989 36.183 -35.102 1.00 0.00 H +HETATM22414 H2 HOH B3216 -4.493 37.027 -33.951 1.00 0.00 H +HETATM22415 O HOH B3217 -6.569 11.312 -41.130 1.00 0.00 O +HETATM22416 H1 HOH B3217 -6.554 11.122 -40.192 1.00 0.00 H +HETATM22417 H2 HOH B3217 -6.376 10.472 -41.548 1.00 0.00 H +HETATM22418 O HOH B3218 -3.087 31.255 -39.942 1.00 0.00 O +HETATM22419 H1 HOH B3218 -2.181 31.416 -39.679 1.00 0.00 H +HETATM22420 H2 HOH B3218 -3.443 32.125 -40.119 1.00 0.00 H +HETATM22421 O HOH B3219 0.462 27.949 -27.615 1.00 0.00 O +HETATM22422 H1 HOH B3219 0.746 27.089 -27.307 1.00 0.00 H +HETATM22423 H2 HOH B3219 -0.109 28.276 -26.920 1.00 0.00 H +HETATM22424 O HOH B3220 1.568 32.891 -32.971 1.00 0.00 O +HETATM22425 H1 HOH B3220 0.669 32.713 -32.696 1.00 0.00 H +HETATM22426 H2 HOH B3220 1.506 33.693 -33.490 1.00 0.00 H +HETATM22427 O HOH B3221 -16.526 14.468 -14.314 1.00 0.00 O +HETATM22428 H1 HOH B3221 -16.151 14.553 -13.438 1.00 0.00 H +HETATM22429 H2 HOH B3221 -17.009 13.642 -14.290 1.00 0.00 H +HETATM22430 O HOH B3222 -23.821 32.847 -34.759 1.00 0.00 O +HETATM22431 H1 HOH B3222 -24.186 33.252 -35.545 1.00 0.00 H +HETATM22432 H2 HOH B3222 -24.515 32.925 -34.104 1.00 0.00 H +HETATM22433 O HOH B3223 -3.280 12.661 -15.427 1.00 0.00 O +HETATM22434 H1 HOH B3223 -2.743 12.080 -14.888 1.00 0.00 H +HETATM22435 H2 HOH B3223 -2.666 13.317 -15.758 1.00 0.00 H +HETATM22436 O HOH B3224 -5.278 35.070 -25.514 1.00 0.00 O +HETATM22437 H1 HOH B3224 -5.527 35.335 -24.629 1.00 0.00 H +HETATM22438 H2 HOH B3224 -5.853 34.331 -25.714 1.00 0.00 H +HETATM22439 O HOH B3225 0.317 36.310 -19.156 1.00 0.00 O +HETATM22440 H1 HOH B3225 1.089 36.222 -19.715 1.00 0.00 H +HETATM22441 H2 HOH B3225 -0.351 35.772 -19.582 1.00 0.00 H +HETATM22442 O HOH B3226 -4.583 37.127 -19.852 1.00 0.00 O +HETATM22443 H1 HOH B3226 -3.833 36.957 -20.422 1.00 0.00 H +HETATM22444 H2 HOH B3226 -4.769 38.059 -19.973 1.00 0.00 H +HETATM22445 O HOH B3227 1.707 38.470 -37.818 1.00 0.00 O +HETATM22446 H1 HOH B3227 2.146 38.760 -37.018 1.00 0.00 H +HETATM22447 H2 HOH B3227 2.159 37.661 -38.059 1.00 0.00 H +HETATM22448 O HOH B3228 -2.373 37.361 -42.127 1.00 0.00 O +HETATM22449 H1 HOH B3228 -1.448 37.426 -42.364 1.00 0.00 H +HETATM22450 H2 HOH B3228 -2.644 36.503 -42.454 1.00 0.00 H +HETATM22451 O HOH B3229 -6.759 30.559 -39.921 1.00 0.00 O +HETATM22452 H1 HOH B3229 -6.957 29.708 -40.313 1.00 0.00 H +HETATM22453 H2 HOH B3229 -6.599 31.135 -40.668 1.00 0.00 H +HETATM22454 O HOH B3230 4.331 33.050 -22.836 1.00 0.00 O +HETATM22455 H1 HOH B3230 5.185 33.451 -22.995 1.00 0.00 H +HETATM22456 H2 HOH B3230 3.710 33.620 -23.291 1.00 0.00 H +HETATM22457 O HOH B3231 -5.188 32.206 -23.772 1.00 0.00 O +HETATM22458 H1 HOH B3231 -5.496 31.866 -22.932 1.00 0.00 H +HETATM22459 H2 HOH B3231 -5.976 32.261 -24.312 1.00 0.00 H +HETATM22460 O HOH B3232 -1.919 32.646 -18.758 1.00 0.00 O +HETATM22461 H1 HOH B3232 -1.082 33.111 -18.738 1.00 0.00 H +HETATM22462 H2 HOH B3232 -2.451 33.136 -19.385 1.00 0.00 H +HETATM22463 O HOH B3233 4.961 29.921 -33.534 1.00 0.00 O +HETATM22464 H1 HOH B3233 5.767 30.322 -33.860 1.00 0.00 H +HETATM22465 H2 HOH B3233 4.341 30.009 -34.258 1.00 0.00 H +HETATM22466 O HOH B3234 5.367 11.064 -20.418 1.00 0.00 O +HETATM22467 H1 HOH B3234 5.600 10.412 -21.079 1.00 0.00 H +HETATM22468 H2 HOH B3234 4.425 10.949 -20.289 1.00 0.00 H +HETATM22469 O HOH B3235 -9.758 34.124 -14.277 1.00 0.00 O +HETATM22470 H1 HOH B3235 -10.616 34.547 -14.256 1.00 0.00 H +HETATM22471 H2 HOH B3235 -9.283 34.578 -14.973 1.00 0.00 H +HETATM22472 O HOH B3236 -22.888 30.327 -17.024 1.00 0.00 O +HETATM22473 H1 HOH B3236 -22.381 29.698 -17.538 1.00 0.00 H +HETATM22474 H2 HOH B3236 -23.494 30.718 -17.654 1.00 0.00 H +HETATM22475 O HOH B3237 3.057 34.443 -18.581 1.00 0.00 O +HETATM22476 H1 HOH B3237 2.242 34.355 -19.074 1.00 0.00 H +HETATM22477 H2 HOH B3237 2.996 33.777 -17.896 1.00 0.00 H +HETATM22478 O HOH B3238 2.080 28.057 -19.165 1.00 0.00 O +HETATM22479 H1 HOH B3238 2.226 28.888 -19.616 1.00 0.00 H +HETATM22480 H2 HOH B3238 1.145 27.883 -19.276 1.00 0.00 H +HETATM22481 O HOH B3239 -21.529 35.526 -19.996 1.00 0.00 O +HETATM22482 H1 HOH B3239 -20.603 35.311 -20.111 1.00 0.00 H +HETATM22483 H2 HOH B3239 -21.524 36.382 -19.567 1.00 0.00 H +HETATM22484 O HOH B3240 -0.495 31.580 -15.965 1.00 0.00 O +HETATM22485 H1 HOH B3240 0.191 32.061 -16.427 1.00 0.00 H +HETATM22486 H2 HOH B3240 -1.279 32.119 -16.073 1.00 0.00 H +HETATM22487 O HOH B3241 3.695 24.823 -22.954 1.00 0.00 O +HETATM22488 H1 HOH B3241 3.702 25.758 -23.162 1.00 0.00 H +HETATM22489 H2 HOH B3241 2.817 24.660 -22.611 1.00 0.00 H +HETATM22490 O HOH B3242 1.692 27.352 -14.274 1.00 0.00 O +HETATM22491 H1 HOH B3242 2.382 26.722 -14.479 1.00 0.00 H +HETATM22492 H2 HOH B3242 2.053 28.198 -14.539 1.00 0.00 H +HETATM22493 O HOH B3243 5.534 37.847 -21.279 1.00 0.00 O +HETATM22494 H1 HOH B3243 5.004 38.196 -20.562 1.00 0.00 H +HETATM22495 H2 HOH B3243 5.670 36.927 -21.052 1.00 0.00 H +HETATM22496 O HOH B3244 -3.549 30.253 -18.599 1.00 0.00 O +HETATM22497 H1 HOH B3244 -2.930 30.980 -18.534 1.00 0.00 H +HETATM22498 H2 HOH B3244 -3.562 30.032 -19.531 1.00 0.00 H +HETATM22499 O HOH B3245 1.745 10.491 -16.606 1.00 0.00 O +HETATM22500 H1 HOH B3245 1.515 9.902 -17.324 1.00 0.00 H +HETATM22501 H2 HOH B3245 2.538 10.111 -16.228 1.00 0.00 H +HETATM22502 O HOH B3246 -0.274 22.070 -13.760 1.00 0.00 O +HETATM22503 H1 HOH B3246 -0.667 22.943 -13.768 1.00 0.00 H +HETATM22504 H2 HOH B3246 -1.011 21.477 -13.610 1.00 0.00 H +HETATM22505 O HOH B3247 -20.576 12.454 -41.609 1.00 0.00 O +HETATM22506 H1 HOH B3247 -21.213 12.912 -42.158 1.00 0.00 H +HETATM22507 H2 HOH B3247 -21.103 11.868 -41.067 1.00 0.00 H +HETATM22508 O HOH B3248 2.086 31.917 -17.320 1.00 0.00 O +HETATM22509 H1 HOH B3248 2.928 31.500 -17.137 1.00 0.00 H +HETATM22510 H2 HOH B3248 1.764 31.472 -18.105 1.00 0.00 H +HETATM22511 O HOH B3249 -4.975 32.642 -17.907 1.00 0.00 O +HETATM22512 H1 HOH B3249 -4.864 31.920 -18.526 1.00 0.00 H +HETATM22513 H2 HOH B3249 -4.260 32.534 -17.281 1.00 0.00 H +HETATM22514 O HOH B3250 -3.634 13.716 -22.898 1.00 0.00 O +HETATM22515 H1 HOH B3250 -3.509 13.766 -23.845 1.00 0.00 H +HETATM22516 H2 HOH B3250 -2.763 13.867 -22.532 1.00 0.00 H +HETATM22517 O HOH B3251 -7.536 11.024 -16.055 1.00 0.00 O +HETATM22518 H1 HOH B3251 -6.896 10.409 -15.695 1.00 0.00 H +HETATM22519 H2 HOH B3251 -7.249 11.881 -15.740 1.00 0.00 H +HETATM22520 O HOH B3252 1.786 36.218 -39.236 1.00 0.00 O +HETATM22521 H1 HOH B3252 1.295 37.027 -39.093 1.00 0.00 H +HETATM22522 H2 HOH B3252 1.438 35.869 -40.056 1.00 0.00 H +HETATM22523 O HOH B3253 -7.332 38.226 -18.327 1.00 0.00 O +HETATM22524 H1 HOH B3253 -6.791 38.320 -17.543 1.00 0.00 H +HETATM22525 H2 HOH B3253 -7.197 37.320 -18.604 1.00 0.00 H +HETATM22526 O HOH B3254 -0.752 34.767 -21.069 1.00 0.00 O +HETATM22527 H1 HOH B3254 -1.520 34.413 -21.518 1.00 0.00 H +HETATM22528 H2 HOH B3254 -0.222 35.152 -21.767 1.00 0.00 H +HETATM22529 O HOH B3255 -3.119 33.331 -22.357 1.00 0.00 O +HETATM22530 H1 HOH B3255 -3.854 32.896 -22.788 1.00 0.00 H +HETATM22531 H2 HOH B3255 -3.516 33.807 -21.628 1.00 0.00 H +HETATM22532 O HOH B3256 -21.199 39.512 -19.280 1.00 0.00 O +HETATM22533 H1 HOH B3256 -21.477 39.314 -20.174 1.00 0.00 H +HETATM22534 H2 HOH B3256 -20.763 40.362 -19.346 1.00 0.00 H +HETATM22535 O HOH B3257 0.050 19.230 -23.029 1.00 0.00 O +HETATM22536 H1 HOH B3257 0.881 19.445 -22.605 1.00 0.00 H +HETATM22537 H2 HOH B3257 -0.618 19.571 -22.434 1.00 0.00 H +HETATM22538 O HOH B3258 -21.668 30.975 -42.610 1.00 0.00 O +HETATM22539 H1 HOH B3258 -22.509 31.433 -42.601 1.00 0.00 H +HETATM22540 H2 HOH B3258 -21.482 30.835 -43.539 1.00 0.00 H +HETATM22541 O HOH B3259 -5.798 36.387 -23.166 1.00 0.00 O +HETATM22542 H1 HOH B3259 -4.975 36.820 -22.940 1.00 0.00 H +HETATM22543 H2 HOH B3259 -6.437 36.752 -22.555 1.00 0.00 H +HETATM22544 O HOH B3260 -0.414 11.481 -19.783 1.00 0.00 O +HETATM22545 H1 HOH B3260 -1.288 11.760 -19.508 1.00 0.00 H +HETATM22546 H2 HOH B3260 -0.371 10.555 -19.544 1.00 0.00 H +HETATM22547 O HOH B3261 -0.779 30.260 -37.042 1.00 0.00 O +HETATM22548 H1 HOH B3261 0.083 29.861 -36.923 1.00 0.00 H +HETATM22549 H2 HOH B3261 -0.748 30.644 -37.918 1.00 0.00 H +HETATM22550 O HOH B3262 -3.353 31.770 -25.799 1.00 0.00 O +HETATM22551 H1 HOH B3262 -3.731 31.875 -24.925 1.00 0.00 H +HETATM22552 H2 HOH B3262 -2.915 32.603 -25.973 1.00 0.00 H +HETATM22553 O HOH B3263 4.986 16.280 -21.403 1.00 0.00 O +HETATM22554 H1 HOH B3263 4.597 15.985 -22.226 1.00 0.00 H +HETATM22555 H2 HOH B3263 4.654 15.667 -20.747 1.00 0.00 H +HETATM22556 O HOH B3264 -19.333 30.074 -19.827 1.00 0.00 O +HETATM22557 H1 HOH B3264 -18.939 30.620 -19.147 1.00 0.00 H +HETATM22558 H2 HOH B3264 -20.139 29.742 -19.431 1.00 0.00 H +HETATM22559 O HOH B3265 -2.056 10.417 -43.125 1.00 0.00 O +HETATM22560 H1 HOH B3265 -1.523 10.140 -42.380 1.00 0.00 H +HETATM22561 H2 HOH B3265 -1.420 10.631 -43.808 1.00 0.00 H +HETATM22562 O HOH B3266 -22.308 12.256 -23.505 1.00 0.00 O +HETATM22563 H1 HOH B3266 -22.336 12.915 -24.199 1.00 0.00 H +HETATM22564 H2 HOH B3266 -22.980 11.620 -23.750 1.00 0.00 H +HETATM22565 O HOH B3267 -8.344 39.074 -24.555 1.00 0.00 O +HETATM22566 H1 HOH B3267 -9.281 38.987 -24.732 1.00 0.00 H +HETATM22567 H2 HOH B3267 -8.236 38.739 -23.665 1.00 0.00 H +HETATM22568 O HOH B3268 -3.986 34.022 -19.941 1.00 0.00 O +HETATM22569 H1 HOH B3268 -4.289 34.921 -19.815 1.00 0.00 H +HETATM22570 H2 HOH B3268 -4.533 33.500 -19.354 1.00 0.00 H +HETATM22571 O HOH B3269 -23.503 16.031 -42.240 1.00 0.00 O +HETATM22572 H1 HOH B3269 -23.174 16.485 -43.016 1.00 0.00 H +HETATM22573 H2 HOH B3269 -22.759 16.012 -41.639 1.00 0.00 H +HETATM22574 O HOH B3270 -19.809 35.676 -17.171 1.00 0.00 O +HETATM22575 H1 HOH B3270 -20.744 35.842 -17.054 1.00 0.00 H +HETATM22576 H2 HOH B3270 -19.671 34.805 -16.797 1.00 0.00 H +HETATM22577 O HOH B3271 -14.371 36.047 -21.176 1.00 0.00 O +HETATM22578 H1 HOH B3271 -13.544 35.576 -21.071 1.00 0.00 H +HETATM22579 H2 HOH B3271 -14.111 36.959 -21.312 1.00 0.00 H +HETATM22580 O HOH B3272 -11.258 39.061 -25.041 1.00 0.00 O +HETATM22581 H1 HOH B3272 -10.951 38.472 -25.730 1.00 0.00 H +HETATM22582 H2 HOH B3272 -12.027 39.489 -25.417 1.00 0.00 H +HETATM22583 O HOH B3273 -20.251 23.489 0.616 1.00 0.00 O +HETATM22584 H1 HOH B3273 -20.351 24.238 1.203 1.00 0.00 H +HETATM22585 H2 HOH B3273 -19.706 22.872 1.104 1.00 0.00 H +HETATM22586 O HOH B3274 -4.970 26.818 -9.683 1.00 0.00 O +HETATM22587 H1 HOH B3274 -5.065 25.940 -9.313 1.00 0.00 H +HETATM22588 H2 HOH B3274 -5.735 26.923 -10.248 1.00 0.00 H +HETATM22589 O HOH B3275 -3.084 15.077 16.786 1.00 0.00 O +HETATM22590 H1 HOH B3275 -3.831 14.768 17.299 1.00 0.00 H +HETATM22591 H2 HOH B3275 -3.452 15.740 16.202 1.00 0.00 H +HETATM22592 O HOH B3276 -17.408 37.088 -9.012 1.00 0.00 O +HETATM22593 H1 HOH B3276 -18.113 36.531 -8.682 1.00 0.00 H +HETATM22594 H2 HOH B3276 -17.383 37.827 -8.404 1.00 0.00 H +HETATM22595 O HOH B3277 -17.661 28.524 8.325 1.00 0.00 O +HETATM22596 H1 HOH B3277 -17.988 29.179 8.943 1.00 0.00 H +HETATM22597 H2 HOH B3277 -16.719 28.687 8.280 1.00 0.00 H +HETATM22598 O HOH B3278 -12.487 21.782 -1.064 1.00 0.00 O +HETATM22599 H1 HOH B3278 -13.082 21.059 -0.865 1.00 0.00 H +HETATM22600 H2 HOH B3278 -11.615 21.390 -1.036 1.00 0.00 H +HETATM22601 O HOH B3279 -18.493 16.783 -4.444 1.00 0.00 O +HETATM22602 H1 HOH B3279 -18.958 15.986 -4.697 1.00 0.00 H +HETATM22603 H2 HOH B3279 -18.469 17.310 -5.243 1.00 0.00 H +HETATM22604 O HOH B3280 -9.267 27.642 2.460 1.00 0.00 O +HETATM22605 H1 HOH B3280 -10.078 27.460 1.985 1.00 0.00 H +HETATM22606 H2 HOH B3280 -8.582 27.586 1.793 1.00 0.00 H +HETATM22607 O HOH B3281 -23.736 23.887 -4.609 1.00 0.00 O +HETATM22608 H1 HOH B3281 -24.559 24.207 -4.981 1.00 0.00 H +HETATM22609 H2 HOH B3281 -23.463 23.186 -5.200 1.00 0.00 H +HETATM22610 O HOH B3282 -5.516 28.427 -3.861 1.00 0.00 O +HETATM22611 H1 HOH B3282 -5.903 27.986 -3.104 1.00 0.00 H +HETATM22612 H2 HOH B3282 -6.223 28.970 -4.209 1.00 0.00 H +HETATM22613 O HOH B3283 -15.308 18.496 4.681 1.00 0.00 O +HETATM22614 H1 HOH B3283 -15.914 18.063 5.283 1.00 0.00 H +HETATM22615 H2 HOH B3283 -14.978 17.790 4.125 1.00 0.00 H +HETATM22616 O HOH B3284 -13.146 21.162 -7.441 1.00 0.00 O +HETATM22617 H1 HOH B3284 -13.730 21.612 -6.831 1.00 0.00 H +HETATM22618 H2 HOH B3284 -12.693 20.511 -6.905 1.00 0.00 H +HETATM22619 O HOH B3285 -18.757 23.500 -4.195 1.00 0.00 O +HETATM22620 H1 HOH B3285 -18.607 23.531 -3.250 1.00 0.00 H +HETATM22621 H2 HOH B3285 -19.618 23.900 -4.315 1.00 0.00 H +HETATM22622 O HOH B3286 -21.839 16.977 15.702 1.00 0.00 O +HETATM22623 H1 HOH B3286 -21.098 17.389 16.148 1.00 0.00 H +HETATM22624 H2 HOH B3286 -21.509 16.774 14.827 1.00 0.00 H +HETATM22625 O HOH B3287 -11.441 35.366 1.053 1.00 0.00 O +HETATM22626 H1 HOH B3287 -10.508 35.174 0.964 1.00 0.00 H +HETATM22627 H2 HOH B3287 -11.848 34.935 0.302 1.00 0.00 H +HETATM22628 O HOH B3288 -6.009 31.173 -12.464 1.00 0.00 O +HETATM22629 H1 HOH B3288 -6.663 31.863 -12.578 1.00 0.00 H +HETATM22630 H2 HOH B3288 -6.093 30.631 -13.248 1.00 0.00 H +HETATM22631 O HOH B3289 -13.687 25.798 -6.480 1.00 0.00 O +HETATM22632 H1 HOH B3289 -13.238 26.639 -6.396 1.00 0.00 H +HETATM22633 H2 HOH B3289 -14.495 25.907 -5.978 1.00 0.00 H +HETATM22634 O HOH B3290 -21.983 30.584 -9.299 1.00 0.00 O +HETATM22635 H1 HOH B3290 -21.190 31.120 -9.298 1.00 0.00 H +HETATM22636 H2 HOH B3290 -21.699 29.734 -8.963 1.00 0.00 H +HETATM22637 O HOH B3291 -6.394 24.270 -2.480 1.00 0.00 O +HETATM22638 H1 HOH B3291 -7.120 24.178 -3.097 1.00 0.00 H +HETATM22639 H2 HOH B3291 -6.668 23.770 -1.711 1.00 0.00 H +HETATM22640 O HOH B3292 -14.717 33.817 17.041 1.00 0.00 O +HETATM22641 H1 HOH B3292 -15.324 34.408 16.596 1.00 0.00 H +HETATM22642 H2 HOH B3292 -13.849 34.161 16.830 1.00 0.00 H +HETATM22643 O HOH B3293 -10.842 24.492 -12.610 1.00 0.00 O +HETATM22644 H1 HOH B3293 -11.471 23.791 -12.439 1.00 0.00 H +HETATM22645 H2 HOH B3293 -11.294 25.077 -13.218 1.00 0.00 H +HETATM22646 O HOH B3294 -7.439 31.842 0.222 1.00 0.00 O +HETATM22647 H1 HOH B3294 -7.094 32.718 0.053 1.00 0.00 H +HETATM22648 H2 HOH B3294 -6.709 31.254 0.028 1.00 0.00 H +HETATM22649 O HOH B3295 -19.940 38.600 13.089 1.00 0.00 O +HETATM22650 H1 HOH B3295 -19.474 37.923 12.598 1.00 0.00 H +HETATM22651 H2 HOH B3295 -20.588 38.941 12.472 1.00 0.00 H +HETATM22652 O HOH B3296 -12.612 32.932 -4.602 1.00 0.00 O +HETATM22653 H1 HOH B3296 -12.682 33.696 -5.173 1.00 0.00 H +HETATM22654 H2 HOH B3296 -12.296 32.232 -5.174 1.00 0.00 H +HETATM22655 O HOH B3297 -9.841 35.863 -11.254 1.00 0.00 O +HETATM22656 H1 HOH B3297 -9.217 35.857 -11.980 1.00 0.00 H +HETATM22657 H2 HOH B3297 -9.400 35.378 -10.556 1.00 0.00 H +HETATM22658 O HOH B3298 -22.783 17.682 -8.007 1.00 0.00 O +HETATM22659 H1 HOH B3298 -22.459 16.894 -8.442 1.00 0.00 H +HETATM22660 H2 HOH B3298 -21.997 18.108 -7.664 1.00 0.00 H +HETATM22661 O HOH B3299 -19.994 11.509 3.493 1.00 0.00 O +HETATM22662 H1 HOH B3299 -20.925 11.646 3.319 1.00 0.00 H +HETATM22663 H2 HOH B3299 -19.604 11.385 2.628 1.00 0.00 H +HETATM22664 O HOH B3300 -13.353 11.995 5.001 1.00 0.00 O +HETATM22665 H1 HOH B3300 -13.615 12.916 4.994 1.00 0.00 H +HETATM22666 H2 HOH B3300 -12.680 11.942 5.679 1.00 0.00 H +HETATM22667 O HOH B3301 -8.953 23.849 -0.050 1.00 0.00 O +HETATM22668 H1 HOH B3301 -9.562 23.795 0.687 1.00 0.00 H +HETATM22669 H2 HOH B3301 -9.504 24.070 -0.801 1.00 0.00 H +HETATM22670 O HOH B3302 -17.497 36.740 -3.387 1.00 0.00 O +HETATM22671 H1 HOH B3302 -17.280 37.623 -3.089 1.00 0.00 H +HETATM22672 H2 HOH B3302 -17.355 36.764 -4.333 1.00 0.00 H +HETATM22673 O HOH B3303 -16.018 16.198 -9.643 1.00 0.00 O +HETATM22674 H1 HOH B3303 -15.354 16.720 -10.093 1.00 0.00 H +HETATM22675 H2 HOH B3303 -16.384 16.791 -8.986 1.00 0.00 H +HETATM22676 O HOH B3304 -16.578 23.584 -6.053 1.00 0.00 O +HETATM22677 H1 HOH B3304 -17.213 23.323 -5.386 1.00 0.00 H +HETATM22678 H2 HOH B3304 -16.007 22.822 -6.152 1.00 0.00 H +HETATM22679 O HOH B3305 -15.286 12.621 -0.844 1.00 0.00 O +HETATM22680 H1 HOH B3305 -15.106 13.077 -1.666 1.00 0.00 H +HETATM22681 H2 HOH B3305 -14.599 12.920 -0.247 1.00 0.00 H +HETATM22682 O HOH B3306 -8.521 23.807 -4.134 1.00 0.00 O +HETATM22683 H1 HOH B3306 -9.207 24.380 -4.476 1.00 0.00 H +HETATM22684 H2 HOH B3306 -8.970 22.985 -3.937 1.00 0.00 H +HETATM22685 O HOH B3307 -16.723 27.115 -0.643 1.00 0.00 O +HETATM22686 H1 HOH B3307 -17.239 27.708 -0.096 1.00 0.00 H +HETATM22687 H2 HOH B3307 -16.758 26.275 -0.185 1.00 0.00 H +HETATM22688 O HOH B3308 -17.164 18.017 16.707 1.00 0.00 O +HETATM22689 H1 HOH B3308 -17.012 18.556 17.483 1.00 0.00 H +HETATM22690 H2 HOH B3308 -16.307 17.955 16.286 1.00 0.00 H +HETATM22691 O HOH B3309 -13.962 35.698 13.650 1.00 0.00 O +HETATM22692 H1 HOH B3309 -13.970 36.097 12.780 1.00 0.00 H +HETATM22693 H2 HOH B3309 -14.756 36.027 14.072 1.00 0.00 H +HETATM22694 O HOH B3310 -13.180 36.111 -11.587 1.00 0.00 O +HETATM22695 H1 HOH B3310 -13.121 37.061 -11.485 1.00 0.00 H +HETATM22696 H2 HOH B3310 -12.733 35.759 -10.818 1.00 0.00 H +HETATM22697 O HOH B3311 -19.685 13.425 -0.798 1.00 0.00 O +HETATM22698 H1 HOH B3311 -20.538 13.764 -1.072 1.00 0.00 H +HETATM22699 H2 HOH B3311 -19.141 14.205 -0.691 1.00 0.00 H +HETATM22700 O HOH B3312 -13.006 30.631 -0.165 1.00 0.00 O +HETATM22701 H1 HOH B3312 -13.027 31.400 -0.736 1.00 0.00 H +HETATM22702 H2 HOH B3312 -12.085 30.372 -0.146 1.00 0.00 H +HETATM22703 O HOH B3313 -9.839 29.340 -5.338 1.00 0.00 O +HETATM22704 H1 HOH B3313 -10.351 28.775 -4.760 1.00 0.00 H +HETATM22705 H2 HOH B3313 -10.465 29.994 -5.650 1.00 0.00 H +HETATM22706 O HOH B3314 -19.455 23.894 -7.091 1.00 0.00 O +HETATM22707 H1 HOH B3314 -19.129 23.095 -6.676 1.00 0.00 H +HETATM22708 H2 HOH B3314 -19.976 24.322 -6.412 1.00 0.00 H +HETATM22709 O HOH B3315 -12.430 14.745 5.286 1.00 0.00 O +HETATM22710 H1 HOH B3315 -11.561 15.131 5.179 1.00 0.00 H +HETATM22711 H2 HOH B3315 -12.606 14.806 6.225 1.00 0.00 H +HETATM22712 O HOH B3316 -21.372 33.535 -8.152 1.00 0.00 O +HETATM22713 H1 HOH B3316 -21.812 32.945 -7.540 1.00 0.00 H +HETATM22714 H2 HOH B3316 -20.581 33.064 -8.414 1.00 0.00 H +HETATM22715 O HOH B3317 -14.981 15.812 0.415 1.00 0.00 O +HETATM22716 H1 HOH B3317 -15.904 15.635 0.596 1.00 0.00 H +HETATM22717 H2 HOH B3317 -14.827 15.424 -0.446 1.00 0.00 H +HETATM22718 O HOH B3318 -17.913 28.861 1.066 1.00 0.00 O +HETATM22719 H1 HOH B3318 -18.575 28.770 1.751 1.00 0.00 H +HETATM22720 H2 HOH B3318 -17.282 29.485 1.424 1.00 0.00 H +HETATM22721 O HOH B3319 -11.645 14.556 -0.110 1.00 0.00 O +HETATM22722 H1 HOH B3319 -10.816 14.090 -0.222 1.00 0.00 H +HETATM22723 H2 HOH B3319 -12.002 14.215 0.711 1.00 0.00 H +HETATM22724 O HOH B3320 -13.453 25.329 -1.244 1.00 0.00 O +HETATM22725 H1 HOH B3320 -14.301 24.922 -1.420 1.00 0.00 H +HETATM22726 H2 HOH B3320 -13.643 26.266 -1.189 1.00 0.00 H +HETATM22727 O HOH B3321 -13.094 18.466 -3.795 1.00 0.00 O +HETATM22728 H1 HOH B3321 -13.031 17.757 -3.154 1.00 0.00 H +HETATM22729 H2 HOH B3321 -13.699 19.093 -3.401 1.00 0.00 H +HETATM22730 O HOH B3322 -16.995 38.626 -11.465 1.00 0.00 O +HETATM22731 H1 HOH B3322 -17.691 38.101 -11.860 1.00 0.00 H +HETATM22732 H2 HOH B3322 -17.085 38.474 -10.524 1.00 0.00 H +HETATM22733 O HOH B3323 -8.682 28.421 -8.596 1.00 0.00 O +HETATM22734 H1 HOH B3323 -8.505 28.417 -9.536 1.00 0.00 H +HETATM22735 H2 HOH B3323 -8.124 27.727 -8.244 1.00 0.00 H +HETATM22736 O HOH B3324 -18.365 10.694 -8.682 1.00 0.00 O +HETATM22737 H1 HOH B3324 -17.516 10.285 -8.851 1.00 0.00 H +HETATM22738 H2 HOH B3324 -18.211 11.629 -8.814 1.00 0.00 H +HETATM22739 O HOH B3325 -14.960 18.535 -6.581 1.00 0.00 O +HETATM22740 H1 HOH B3325 -14.471 18.269 -5.802 1.00 0.00 H +HETATM22741 H2 HOH B3325 -14.353 19.096 -7.064 1.00 0.00 H +HETATM22742 O HOH B3326 -13.404 28.210 2.821 1.00 0.00 O +HETATM22743 H1 HOH B3326 -12.769 27.697 2.321 1.00 0.00 H +HETATM22744 H2 HOH B3326 -14.233 27.747 2.704 1.00 0.00 H +HETATM22745 O HOH B3327 -15.299 19.895 -3.166 1.00 0.00 O +HETATM22746 H1 HOH B3327 -15.063 20.135 -2.270 1.00 0.00 H +HETATM22747 H2 HOH B3327 -16.232 19.684 -3.120 1.00 0.00 H +HETATM22748 O HOH B3328 -15.709 32.899 -7.418 1.00 0.00 O +HETATM22749 H1 HOH B3328 -15.208 32.517 -6.697 1.00 0.00 H +HETATM22750 H2 HOH B3328 -15.067 33.024 -8.117 1.00 0.00 H +HETATM22751 O HOH B3329 -12.181 12.841 -6.496 1.00 0.00 O +HETATM22752 H1 HOH B3329 -11.789 13.321 -5.766 1.00 0.00 H +HETATM22753 H2 HOH B3329 -11.546 12.154 -6.701 1.00 0.00 H +HETATM22754 O HOH B3330 -21.608 20.135 2.794 1.00 0.00 O +HETATM22755 H1 HOH B3330 -22.174 20.607 2.183 1.00 0.00 H +HETATM22756 H2 HOH B3330 -22.214 19.682 3.381 1.00 0.00 H +HETATM22757 O HOH B3331 -20.579 15.743 5.401 1.00 0.00 O +HETATM22758 H1 HOH B3331 -19.836 15.208 5.123 1.00 0.00 H +HETATM22759 H2 HOH B3331 -21.330 15.368 4.940 1.00 0.00 H +HETATM22760 O HOH B3332 -17.107 15.301 -2.375 1.00 0.00 O +HETATM22761 H1 HOH B3332 -17.722 15.879 -2.827 1.00 0.00 H +HETATM22762 H2 HOH B3332 -16.731 14.760 -3.069 1.00 0.00 H +HETATM22763 O HOH B3333 -19.882 14.129 -4.534 1.00 0.00 O +HETATM22764 H1 HOH B3333 -20.553 13.491 -4.294 1.00 0.00 H +HETATM22765 H2 HOH B3333 -19.620 13.881 -5.420 1.00 0.00 H +HETATM22766 O HOH B3334 -11.756 12.556 -10.499 1.00 0.00 O +HETATM22767 H1 HOH B3334 -12.124 12.926 -11.301 1.00 0.00 H +HETATM22768 H2 HOH B3334 -11.097 13.193 -10.221 1.00 0.00 H +HETATM22769 O HOH B3335 -20.376 19.846 6.091 1.00 0.00 O +HETATM22770 H1 HOH B3335 -19.666 19.303 5.747 1.00 0.00 H +HETATM22771 H2 HOH B3335 -20.236 20.705 5.692 1.00 0.00 H +HETATM22772 O HOH B3336 -10.767 19.507 -9.977 1.00 0.00 O +HETATM22773 H1 HOH B3336 -10.290 18.760 -9.617 1.00 0.00 H +HETATM22774 H2 HOH B3336 -10.151 20.238 -9.914 1.00 0.00 H +HETATM22775 O HOH B3337 -13.691 21.099 -12.670 1.00 0.00 O +HETATM22776 H1 HOH B3337 -13.409 21.779 -13.282 1.00 0.00 H +HETATM22777 H2 HOH B3337 -13.778 21.553 -11.831 1.00 0.00 H +HETATM22778 O HOH B3338 -18.174 38.600 -5.753 1.00 0.00 O +HETATM22779 H1 HOH B3338 -18.749 39.136 -5.208 1.00 0.00 H +HETATM22780 H2 HOH B3338 -17.433 39.171 -5.956 1.00 0.00 H +HETATM22781 O HOH B3339 -8.733 16.426 -4.158 1.00 0.00 O +HETATM22782 H1 HOH B3339 -8.752 16.426 -3.201 1.00 0.00 H +HETATM22783 H2 HOH B3339 -7.831 16.660 -4.379 1.00 0.00 H +HETATM22784 O HOH B3340 -8.209 30.142 -3.304 1.00 0.00 O +HETATM22785 H1 HOH B3340 -8.475 29.918 -4.195 1.00 0.00 H +HETATM22786 H2 HOH B3340 -8.577 29.445 -2.761 1.00 0.00 H +HETATM22787 O HOH B3341 -5.535 29.503 0.544 1.00 0.00 O +HETATM22788 H1 HOH B3341 -4.719 29.622 1.029 1.00 0.00 H +HETATM22789 H2 HOH B3341 -5.329 29.785 -0.347 1.00 0.00 H +HETATM22790 O HOH B3342 -17.015 24.762 0.961 1.00 0.00 O +HETATM22791 H1 HOH B3342 -17.631 24.475 1.635 1.00 0.00 H +HETATM22792 H2 HOH B3342 -16.660 23.949 0.600 1.00 0.00 H +HETATM22793 O HOH B3343 -22.796 11.651 -0.766 1.00 0.00 O +HETATM22794 H1 HOH B3343 -22.702 11.212 -1.611 1.00 0.00 H +HETATM22795 H2 HOH B3343 -22.591 12.568 -0.947 1.00 0.00 H +HETATM22796 O HOH B3344 -14.574 23.377 7.557 1.00 0.00 O +HETATM22797 H1 HOH B3344 -14.460 22.427 7.545 1.00 0.00 H +HETATM22798 H2 HOH B3344 -14.147 23.680 6.755 1.00 0.00 H +HETATM22799 O HOH B3345 -18.494 20.948 15.208 1.00 0.00 O +HETATM22800 H1 HOH B3345 -17.687 21.023 15.716 1.00 0.00 H +HETATM22801 H2 HOH B3345 -19.176 20.790 15.861 1.00 0.00 H +HETATM22802 O HOH B3346 -11.741 22.960 1.189 1.00 0.00 O +HETATM22803 H1 HOH B3346 -12.109 23.152 0.326 1.00 0.00 H +HETATM22804 H2 HOH B3346 -11.390 22.073 1.108 1.00 0.00 H +HETATM22805 O HOH B3347 -14.229 18.358 -10.199 1.00 0.00 O +HETATM22806 H1 HOH B3347 -13.572 18.419 -10.892 1.00 0.00 H +HETATM22807 H2 HOH B3347 -13.778 18.667 -9.413 1.00 0.00 H +HETATM22808 O HOH B3348 -19.665 25.234 9.983 1.00 0.00 O +HETATM22809 H1 HOH B3348 -19.808 25.714 9.167 1.00 0.00 H +HETATM22810 H2 HOH B3348 -19.401 25.905 10.612 1.00 0.00 H +HETATM22811 O HOH B3349 -21.457 26.269 1.218 1.00 0.00 O +HETATM22812 H1 HOH B3349 -20.844 26.919 1.560 1.00 0.00 H +HETATM22813 H2 HOH B3349 -22.127 26.189 1.897 1.00 0.00 H +HETATM22814 O HOH B3350 -14.399 11.435 -3.979 1.00 0.00 O +HETATM22815 H1 HOH B3350 -13.486 11.598 -4.216 1.00 0.00 H +HETATM22816 H2 HOH B3350 -14.356 11.069 -3.096 1.00 0.00 H +HETATM22817 O HOH B3351 -11.856 19.206 -6.101 1.00 0.00 O +HETATM22818 H1 HOH B3351 -11.448 18.770 -6.850 1.00 0.00 H +HETATM22819 H2 HOH B3351 -11.754 18.587 -5.378 1.00 0.00 H +HETATM22820 O HOH B3352 -19.306 22.012 5.000 1.00 0.00 O +HETATM22821 H1 HOH B3352 -18.540 21.530 4.688 1.00 0.00 H +HETATM22822 H2 HOH B3352 -19.683 22.400 4.210 1.00 0.00 H +HETATM22823 O HOH B3353 -19.902 16.805 7.950 1.00 0.00 O +HETATM22824 H1 HOH B3353 -19.996 16.531 7.037 1.00 0.00 H +HETATM22825 H2 HOH B3353 -19.912 17.761 7.916 1.00 0.00 H +HETATM22826 O HOH B3354 -20.015 34.463 -0.012 1.00 0.00 O +HETATM22827 H1 HOH B3354 -19.190 34.895 -0.235 1.00 0.00 H +HETATM22828 H2 HOH B3354 -20.498 35.114 0.496 1.00 0.00 H +HETATM22829 O HOH B3355 -18.286 24.672 -1.702 1.00 0.00 O +HETATM22830 H1 HOH B3355 -18.905 25.191 -2.215 1.00 0.00 H +HETATM22831 H2 HOH B3355 -18.376 25.006 -0.809 1.00 0.00 H +HETATM22832 O HOH B3356 -10.931 25.987 -4.641 1.00 0.00 O +HETATM22833 H1 HOH B3356 -10.993 25.755 -5.567 1.00 0.00 H +HETATM22834 H2 HOH B3356 -11.592 26.668 -4.519 1.00 0.00 H +HETATM22835 O HOH B3357 -15.870 13.952 -4.533 1.00 0.00 O +HETATM22836 H1 HOH B3357 -15.509 14.268 -5.361 1.00 0.00 H +HETATM22837 H2 HOH B3357 -15.391 13.142 -4.356 1.00 0.00 H +HETATM22838 O HOH B3358 -15.150 39.772 6.409 1.00 0.00 O +HETATM22839 H1 HOH B3358 -15.251 39.133 5.704 1.00 0.00 H +HETATM22840 H2 HOH B3358 -14.599 40.459 6.033 1.00 0.00 H +HETATM22841 O HOH B3359 -18.474 35.987 2.639 1.00 0.00 O +HETATM22842 H1 HOH B3359 -19.395 36.215 2.514 1.00 0.00 H +HETATM22843 H2 HOH B3359 -18.116 35.941 1.753 1.00 0.00 H +HETATM22844 O HOH B3360 -20.200 17.854 -6.587 1.00 0.00 O +HETATM22845 H1 HOH B3360 -20.772 18.145 -5.877 1.00 0.00 H +HETATM22846 H2 HOH B3360 -20.049 18.640 -7.112 1.00 0.00 H +HETATM22847 O HOH B3361 -20.825 39.009 1.243 1.00 0.00 O +HETATM22848 H1 HOH B3361 -20.919 38.545 0.411 1.00 0.00 H +HETATM22849 H2 HOH B3361 -20.294 39.777 1.031 1.00 0.00 H +HETATM22850 O HOH B3362 -16.726 25.403 -12.584 1.00 0.00 O +HETATM22851 H1 HOH B3362 -16.234 24.720 -12.129 1.00 0.00 H +HETATM22852 H2 HOH B3362 -16.222 26.203 -12.434 1.00 0.00 H +HETATM22853 O HOH B3363 -14.600 12.698 -7.504 1.00 0.00 O +HETATM22854 H1 HOH B3363 -13.751 12.549 -7.086 1.00 0.00 H +HETATM22855 H2 HOH B3363 -14.572 12.169 -8.301 1.00 0.00 H +HETATM22856 O HOH B3364 -15.346 26.213 2.465 1.00 0.00 O +HETATM22857 H1 HOH B3364 -15.643 25.824 3.287 1.00 0.00 H +HETATM22858 H2 HOH B3364 -15.969 25.895 1.811 1.00 0.00 H +HETATM22859 O HOH B3365 -11.380 15.893 7.760 1.00 0.00 O +HETATM22860 H1 HOH B3365 -11.105 16.807 7.689 1.00 0.00 H +HETATM22861 H2 HOH B3365 -10.917 15.563 8.530 1.00 0.00 H +HETATM22862 O HOH B3366 -4.596 26.835 -6.352 1.00 0.00 O +HETATM22863 H1 HOH B3366 -4.746 27.610 -6.892 1.00 0.00 H +HETATM22864 H2 HOH B3366 -5.242 26.903 -5.649 1.00 0.00 H +HETATM22865 O HOH B3367 -18.630 21.364 -0.859 1.00 0.00 O +HETATM22866 H1 HOH B3367 -18.862 21.583 0.044 1.00 0.00 H +HETATM22867 H2 HOH B3367 -17.787 21.794 -1.000 1.00 0.00 H +HETATM22868 O HOH B3368 -9.025 17.676 0.425 1.00 0.00 O +HETATM22869 H1 HOH B3368 -8.866 16.956 -0.185 1.00 0.00 H +HETATM22870 H2 HOH B3368 -8.152 17.942 0.714 1.00 0.00 H +HETATM22871 O HOH B3369 -10.430 37.561 -1.940 1.00 0.00 O +HETATM22872 H1 HOH B3369 -10.760 37.451 -1.048 1.00 0.00 H +HETATM22873 H2 HOH B3369 -11.159 37.957 -2.418 1.00 0.00 H +HETATM22874 O HOH B3370 -23.172 27.626 16.304 1.00 0.00 O +HETATM22875 H1 HOH B3370 -22.467 27.912 16.884 1.00 0.00 H +HETATM22876 H2 HOH B3370 -22.725 27.184 15.583 1.00 0.00 H +HETATM22877 O HOH B3371 -21.896 23.247 -1.628 1.00 0.00 O +HETATM22878 H1 HOH B3371 -21.405 23.132 -0.814 1.00 0.00 H +HETATM22879 H2 HOH B3371 -21.979 24.196 -1.725 1.00 0.00 H +HETATM22880 O HOH B3372 -20.291 20.786 -2.954 1.00 0.00 O +HETATM22881 H1 HOH B3372 -21.014 21.397 -2.817 1.00 0.00 H +HETATM22882 H2 HOH B3372 -19.685 20.966 -2.234 1.00 0.00 H +HETATM22883 O HOH B3373 -21.902 12.083 -3.659 1.00 0.00 O +HETATM22884 H1 HOH B3373 -22.451 12.821 -3.926 1.00 0.00 H +HETATM22885 H2 HOH B3373 -22.490 11.328 -3.678 1.00 0.00 H +HETATM22886 O HOH B3374 -21.352 25.904 -1.549 1.00 0.00 O +HETATM22887 H1 HOH B3374 -21.397 25.974 -0.595 1.00 0.00 H +HETATM22888 H2 HOH B3374 -21.263 26.808 -1.852 1.00 0.00 H +HETATM22889 O HOH B3375 -11.798 24.005 3.596 1.00 0.00 O +HETATM22890 H1 HOH B3375 -11.684 23.559 2.756 1.00 0.00 H +HETATM22891 H2 HOH B3375 -10.979 24.483 3.727 1.00 0.00 H +HETATM22892 O HOH B3376 -14.877 25.745 -9.271 1.00 0.00 O +HETATM22893 H1 HOH B3376 -14.606 25.613 -8.362 1.00 0.00 H +HETATM22894 H2 HOH B3376 -14.466 26.571 -9.526 1.00 0.00 H +HETATM22895 O HOH B3377 -16.327 28.098 4.125 1.00 0.00 O +HETATM22896 H1 HOH B3377 -16.559 27.391 4.727 1.00 0.00 H +HETATM22897 H2 HOH B3377 -16.130 27.655 3.300 1.00 0.00 H +HETATM22898 O HOH B3378 -16.352 10.865 0.918 1.00 0.00 O +HETATM22899 H1 HOH B3378 -16.185 11.618 0.351 1.00 0.00 H +HETATM22900 H2 HOH B3378 -15.787 11.008 1.679 1.00 0.00 H +HETATM22901 O HOH B3379 -12.042 33.253 -9.113 1.00 0.00 O +HETATM22902 H1 HOH B3379 -12.801 32.737 -9.384 1.00 0.00 H +HETATM22903 H2 HOH B3379 -11.297 32.820 -9.529 1.00 0.00 H +HETATM22904 O HOH B3380 -20.516 38.081 -7.035 1.00 0.00 O +HETATM22905 H1 HOH B3380 -20.839 38.936 -7.320 1.00 0.00 H +HETATM22906 H2 HOH B3380 -19.632 38.253 -6.713 1.00 0.00 H +HETATM22907 O HOH B3381 -22.249 31.945 4.715 1.00 0.00 O +HETATM22908 H1 HOH B3381 -21.530 31.623 4.173 1.00 0.00 H +HETATM22909 H2 HOH B3381 -22.065 32.877 4.830 1.00 0.00 H +HETATM22910 O HOH B3382 -5.381 18.161 -7.176 1.00 0.00 O +HETATM22911 H1 HOH B3382 -4.463 18.192 -6.905 1.00 0.00 H +HETATM22912 H2 HOH B3382 -5.527 17.249 -7.425 1.00 0.00 H +HETATM22913 O HOH B3383 -18.569 25.892 -8.833 1.00 0.00 O +HETATM22914 H1 HOH B3383 -17.777 25.456 -9.147 1.00 0.00 H +HETATM22915 H2 HOH B3383 -18.754 25.475 -7.991 1.00 0.00 H +HETATM22916 O HOH B3384 -8.737 21.465 -9.422 1.00 0.00 O +HETATM22917 H1 HOH B3384 -7.917 20.988 -9.299 1.00 0.00 H +HETATM22918 H2 HOH B3384 -8.908 21.873 -8.572 1.00 0.00 H +HETATM22919 O HOH B3385 -10.751 24.872 -1.889 1.00 0.00 O +HETATM22920 H1 HOH B3385 -11.536 25.184 -1.439 1.00 0.00 H +HETATM22921 H2 HOH B3385 -10.871 25.145 -2.798 1.00 0.00 H +HETATM22922 O HOH B3386 -17.637 20.223 3.767 1.00 0.00 O +HETATM22923 H1 HOH B3386 -16.701 20.026 3.729 1.00 0.00 H +HETATM22924 H2 HOH B3386 -18.041 19.412 4.076 1.00 0.00 H +HETATM22925 O HOH B3387 -15.270 29.544 8.955 1.00 0.00 O +HETATM22926 H1 HOH B3387 -14.505 29.210 8.485 1.00 0.00 H +HETATM22927 H2 HOH B3387 -15.025 30.434 9.210 1.00 0.00 H +HETATM22928 O HOH B3388 -15.484 30.230 -11.546 1.00 0.00 O +HETATM22929 H1 HOH B3388 -16.089 29.592 -11.168 1.00 0.00 H +HETATM22930 H2 HOH B3388 -15.600 31.016 -11.012 1.00 0.00 H +HETATM22931 O HOH B3389 -10.928 10.378 -8.020 1.00 0.00 O +HETATM22932 H1 HOH B3389 -10.111 10.357 -7.523 1.00 0.00 H +HETATM22933 H2 HOH B3389 -10.654 10.324 -8.936 1.00 0.00 H +HETATM22934 O HOH B3390 -16.241 27.136 -3.461 1.00 0.00 O +HETATM22935 H1 HOH B3390 -16.260 28.054 -3.734 1.00 0.00 H +HETATM22936 H2 HOH B3390 -16.375 27.165 -2.514 1.00 0.00 H +HETATM22937 O HOH B3391 -12.511 18.685 -12.327 1.00 0.00 O +HETATM22938 H1 HOH B3391 -12.899 19.516 -12.599 1.00 0.00 H +HETATM22939 H2 HOH B3391 -11.567 18.840 -12.353 1.00 0.00 H +HETATM22940 O HOH B3392 -10.317 30.520 6.720 1.00 0.00 O +HETATM22941 H1 HOH B3392 -11.190 30.334 7.064 1.00 0.00 H +HETATM22942 H2 HOH B3392 -10.258 29.995 5.921 1.00 0.00 H +HETATM22943 O HOH B3393 -15.590 24.641 -2.633 1.00 0.00 O +HETATM22944 H1 HOH B3393 -16.473 24.486 -2.296 1.00 0.00 H +HETATM22945 H2 HOH B3393 -15.642 25.500 -3.053 1.00 0.00 H +HETATM22946 O HOH B3394 -9.640 14.844 -6.409 1.00 0.00 O +HETATM22947 H1 HOH B3394 -9.084 14.068 -6.478 1.00 0.00 H +HETATM22948 H2 HOH B3394 -9.104 15.483 -5.939 1.00 0.00 H +HETATM22949 O HOH B3395 -9.631 28.188 15.697 1.00 0.00 O +HETATM22950 H1 HOH B3395 -9.348 29.063 15.428 1.00 0.00 H +HETATM22951 H2 HOH B3395 -9.111 27.997 16.477 1.00 0.00 H +HETATM22952 O HOH B3396 -9.570 25.307 3.716 1.00 0.00 O +HETATM22953 H1 HOH B3396 -9.459 26.115 3.215 1.00 0.00 H +HETATM22954 H2 HOH B3396 -8.699 25.120 4.066 1.00 0.00 H +HETATM22955 O HOH B3397 -16.644 23.066 13.623 1.00 0.00 O +HETATM22956 H1 HOH B3397 -16.872 22.549 14.396 1.00 0.00 H +HETATM22957 H2 HOH B3397 -15.946 23.649 13.920 1.00 0.00 H +HETATM22958 O HOH B3398 -5.566 28.459 16.397 1.00 0.00 O +HETATM22959 H1 HOH B3398 -5.198 27.577 16.346 1.00 0.00 H +HETATM22960 H2 HOH B3398 -4.874 29.028 16.060 1.00 0.00 H +HETATM22961 O HOH B3399 -10.696 21.854 -4.834 1.00 0.00 O +HETATM22962 H1 HOH B3399 -11.414 22.261 -4.348 1.00 0.00 H +HETATM22963 H2 HOH B3399 -10.981 20.951 -4.971 1.00 0.00 H +HETATM22964 O HOH B3400 -19.940 9.784 -3.993 1.00 0.00 O +HETATM22965 H1 HOH B3400 -19.418 10.143 -3.276 1.00 0.00 H +HETATM22966 H2 HOH B3400 -20.664 10.402 -4.096 1.00 0.00 H +HETATM22967 O HOH B3401 -21.174 25.101 -5.150 1.00 0.00 O +HETATM22968 H1 HOH B3401 -21.772 25.228 -5.886 1.00 0.00 H +HETATM22969 H2 HOH B3401 -21.646 24.521 -4.554 1.00 0.00 H +HETATM22970 O HOH B3402 -10.880 20.062 2.276 1.00 0.00 O +HETATM22971 H1 HOH B3402 -10.254 20.776 2.396 1.00 0.00 H +HETATM22972 H2 HOH B3402 -10.361 19.349 1.901 1.00 0.00 H +HETATM22973 O HOH B3403 -18.021 22.344 7.657 1.00 0.00 O +HETATM22974 H1 HOH B3403 -18.608 22.450 6.908 1.00 0.00 H +HETATM22975 H2 HOH B3403 -17.564 23.182 7.724 1.00 0.00 H +HETATM22976 O HOH B3404 -22.178 12.247 1.875 1.00 0.00 O +HETATM22977 H1 HOH B3404 -22.386 11.829 1.039 1.00 0.00 H +HETATM22978 H2 HOH B3404 -21.613 12.984 1.640 1.00 0.00 H +HETATM22979 O HOH B3405 -11.419 28.005 -8.434 1.00 0.00 O +HETATM22980 H1 HOH B3405 -11.546 28.292 -7.530 1.00 0.00 H +HETATM22981 H2 HOH B3405 -10.486 28.141 -8.600 1.00 0.00 H +HETATM22982 O HOH B3406 -13.164 23.045 -3.514 1.00 0.00 O +HETATM22983 H1 HOH B3406 -12.879 23.000 -2.602 1.00 0.00 H +HETATM22984 H2 HOH B3406 -13.903 23.653 -3.505 1.00 0.00 H +HETATM22985 O HOH B3407 -19.083 26.411 -11.901 1.00 0.00 O +HETATM22986 H1 HOH B3407 -18.174 26.215 -11.672 1.00 0.00 H +HETATM22987 H2 HOH B3407 -19.277 25.825 -12.632 1.00 0.00 H +HETATM22988 O HOH B3408 -18.411 11.110 -2.306 1.00 0.00 O +HETATM22989 H1 HOH B3408 -17.663 11.705 -2.262 1.00 0.00 H +HETATM22990 H2 HOH B3408 -19.170 11.664 -2.122 1.00 0.00 H +HETATM22991 O HOH B3409 -10.335 19.116 -3.113 1.00 0.00 O +HETATM22992 H1 HOH B3409 -11.286 19.042 -3.195 1.00 0.00 H +HETATM22993 H2 HOH B3409 -9.995 18.333 -3.547 1.00 0.00 H +HETATM22994 O HOH B3410 -10.531 25.807 6.770 1.00 0.00 O +HETATM22995 H1 HOH B3410 -10.989 25.420 6.024 1.00 0.00 H +HETATM22996 H2 HOH B3410 -10.219 26.653 6.446 1.00 0.00 H +HETATM22997 O HOH B3411 -6.408 14.592 -12.811 1.00 0.00 O +HETATM22998 H1 HOH B3411 -7.320 14.860 -12.695 1.00 0.00 H +HETATM22999 H2 HOH B3411 -6.174 14.173 -11.982 1.00 0.00 H +HETATM23000 O HOH B3412 -18.290 21.570 -10.019 1.00 0.00 O +HETATM23001 H1 HOH B3412 -19.110 22.063 -10.056 1.00 0.00 H +HETATM23002 H2 HOH B3412 -17.652 22.192 -9.670 1.00 0.00 H +HETATM23003 O HOH B3413 -8.276 20.561 -3.563 1.00 0.00 O +HETATM23004 H1 HOH B3413 -9.065 20.172 -3.186 1.00 0.00 H +HETATM23005 H2 HOH B3413 -8.039 19.976 -4.282 1.00 0.00 H +HETATM23006 O HOH B3414 -12.492 21.755 -10.005 1.00 0.00 O +HETATM23007 H1 HOH B3414 -12.776 21.777 -9.092 1.00 0.00 H +HETATM23008 H2 HOH B3414 -12.088 20.894 -10.111 1.00 0.00 H +HETATM23009 O HOH B3415 -13.769 27.991 -0.827 1.00 0.00 O +HETATM23010 H1 HOH B3415 -14.701 27.828 -0.684 1.00 0.00 H +HETATM23011 H2 HOH B3415 -13.688 28.945 -0.822 1.00 0.00 H +HETATM23012 O HOH B3416 -7.570 30.381 2.824 1.00 0.00 O +HETATM23013 H1 HOH B3416 -6.831 29.787 2.693 1.00 0.00 H +HETATM23014 H2 HOH B3416 -7.652 30.850 1.993 1.00 0.00 H +HETATM23015 O HOH B3417 -17.990 13.692 -6.867 1.00 0.00 O +HETATM23016 H1 HOH B3417 -17.548 13.975 -6.067 1.00 0.00 H +HETATM23017 H2 HOH B3417 -17.595 14.222 -7.560 1.00 0.00 H +HETATM23018 O HOH B3418 -3.379 26.631 -11.659 1.00 0.00 O +HETATM23019 H1 HOH B3418 -3.022 27.505 -11.818 1.00 0.00 H +HETATM23020 H2 HOH B3418 -3.967 26.744 -10.913 1.00 0.00 H +HETATM23021 O HOH B3419 -9.473 36.383 -4.278 1.00 0.00 O +HETATM23022 H1 HOH B3419 -9.536 36.639 -3.357 1.00 0.00 H +HETATM23023 H2 HOH B3419 -9.525 35.427 -4.265 1.00 0.00 H +HETATM23024 O HOH B3420 -17.940 19.055 -3.477 1.00 0.00 O +HETATM23025 H1 HOH B3420 -18.718 19.610 -3.534 1.00 0.00 H +HETATM23026 H2 HOH B3420 -18.179 18.257 -3.949 1.00 0.00 H +HETATM23027 O HOH B3421 -6.398 20.010 -8.805 1.00 0.00 O +HETATM23028 H1 HOH B3421 -5.808 20.754 -8.680 1.00 0.00 H +HETATM23029 H2 HOH B3421 -6.146 19.387 -8.124 1.00 0.00 H +HETATM23030 O HOH B3422 -9.808 21.146 -0.640 1.00 0.00 O +HETATM23031 H1 HOH B3422 -9.059 21.736 -0.729 1.00 0.00 H +HETATM23032 H2 HOH B3422 -9.530 20.339 -1.074 1.00 0.00 H +HETATM23033 O HOH B3423 -18.477 29.163 -2.648 1.00 0.00 O +HETATM23034 H1 HOH B3423 -19.140 29.408 -2.003 1.00 0.00 H +HETATM23035 H2 HOH B3423 -18.949 28.627 -3.285 1.00 0.00 H +HETATM23036 O HOH B3424 -13.839 14.651 -2.060 1.00 0.00 O +HETATM23037 H1 HOH B3424 -13.925 15.322 -2.738 1.00 0.00 H +HETATM23038 H2 HOH B3424 -12.992 14.829 -1.652 1.00 0.00 H +HETATM23039 O HOH B3425 -15.999 33.278 0.041 1.00 0.00 O +HETATM23040 H1 HOH B3425 -15.208 33.748 -0.223 1.00 0.00 H +HETATM23041 H2 HOH B3425 -16.718 33.812 -0.296 1.00 0.00 H +HETATM23042 O HOH B3426 -16.370 23.615 -8.858 1.00 0.00 O +HETATM23043 H1 HOH B3426 -15.688 24.229 -9.129 1.00 0.00 H +HETATM23044 H2 HOH B3426 -16.446 23.742 -7.912 1.00 0.00 H +HETATM23045 O HOH B3427 -15.780 29.822 -1.488 1.00 0.00 O +HETATM23046 H1 HOH B3427 -16.680 29.497 -1.523 1.00 0.00 H +HETATM23047 H2 HOH B3427 -15.871 30.769 -1.380 1.00 0.00 H +HETATM23048 O HOH B3428 -15.866 39.364 -8.425 1.00 0.00 O +HETATM23049 H1 HOH B3428 -15.112 39.630 -8.952 1.00 0.00 H +HETATM23050 H2 HOH B3428 -15.710 39.760 -7.568 1.00 0.00 H +HETATM23051 O HOH B3429 -20.334 37.070 -3.192 1.00 0.00 O +HETATM23052 H1 HOH B3429 -19.399 36.862 -3.190 1.00 0.00 H +HETATM23053 H2 HOH B3429 -20.372 38.001 -3.410 1.00 0.00 H +HETATM23054 O HOH B3430 -6.515 15.611 -6.825 1.00 0.00 O +HETATM23055 H1 HOH B3430 -5.598 15.426 -7.027 1.00 0.00 H +HETATM23056 H2 HOH B3430 -7.004 15.221 -7.549 1.00 0.00 H +HETATM23057 O HOH B3431 -14.722 21.656 -5.269 1.00 0.00 O +HETATM23058 H1 HOH B3431 -13.968 22.092 -4.872 1.00 0.00 H +HETATM23059 H2 HOH B3431 -15.094 21.128 -4.563 1.00 0.00 H +HETATM23060 O HOH B3432 -12.727 17.941 10.462 1.00 0.00 O +HETATM23061 H1 HOH B3432 -12.452 17.308 11.126 1.00 0.00 H +HETATM23062 H2 HOH B3432 -12.441 18.787 10.806 1.00 0.00 H +HETATM23063 O HOH B3433 -16.548 19.519 -11.243 1.00 0.00 O +HETATM23064 H1 HOH B3433 -15.673 19.209 -11.011 1.00 0.00 H +HETATM23065 H2 HOH B3433 -17.002 19.608 -10.405 1.00 0.00 H +HETATM23066 O HOH B3434 -16.905 19.368 13.344 1.00 0.00 O +HETATM23067 H1 HOH B3434 -17.293 19.965 13.984 1.00 0.00 H +HETATM23068 H2 HOH B3434 -16.503 19.942 12.693 1.00 0.00 H +HETATM23069 O HOH B3435 -10.884 18.174 4.637 1.00 0.00 O +HETATM23070 H1 HOH B3435 -11.800 18.287 4.893 1.00 0.00 H +HETATM23071 H2 HOH B3435 -10.654 18.994 4.200 1.00 0.00 H +HETATM23072 O HOH B3436 -18.980 19.651 8.399 1.00 0.00 O +HETATM23073 H1 HOH B3436 -19.884 19.898 8.593 1.00 0.00 H +HETATM23074 H2 HOH B3436 -18.490 20.471 8.454 1.00 0.00 H +HETATM23075 O HOH B3437 -18.996 15.665 -8.605 1.00 0.00 O +HETATM23076 H1 HOH B3437 -18.434 16.407 -8.828 1.00 0.00 H +HETATM23077 H2 HOH B3437 -19.245 15.818 -7.693 1.00 0.00 H +HETATM23078 O HOH B3438 -16.492 35.842 10.566 1.00 0.00 O +HETATM23079 H1 HOH B3438 -15.843 36.044 9.892 1.00 0.00 H +HETATM23080 H2 HOH B3438 -17.299 35.675 10.079 1.00 0.00 H +HETATM23081 O HOH B3439 -7.313 14.105 -9.451 1.00 0.00 O +HETATM23082 H1 HOH B3439 -7.049 13.242 -9.132 1.00 0.00 H +HETATM23083 H2 HOH B3439 -8.039 13.927 -10.050 1.00 0.00 H +HETATM23084 O HOH B3440 -12.229 22.864 10.336 1.00 0.00 O +HETATM23085 H1 HOH B3440 -11.576 22.971 9.644 1.00 0.00 H +HETATM23086 H2 HOH B3440 -12.544 23.751 10.508 1.00 0.00 H +HETATM23087 O HOH B3441 -15.072 14.563 3.534 1.00 0.00 O +HETATM23088 H1 HOH B3441 -15.894 14.580 3.044 1.00 0.00 H +HETATM23089 H2 HOH B3441 -15.341 14.524 4.452 1.00 0.00 H +HETATM23090 O HOH B3442 -14.087 19.701 -0.547 1.00 0.00 O +HETATM23091 H1 HOH B3442 -13.531 18.929 -0.655 1.00 0.00 H +HETATM23092 H2 HOH B3442 -14.189 19.792 0.401 1.00 0.00 H +HETATM23093 O HOH B3443 -12.852 20.469 11.488 1.00 0.00 O +HETATM23094 H1 HOH B3443 -12.597 21.302 11.090 1.00 0.00 H +HETATM23095 H2 HOH B3443 -13.618 20.189 10.987 1.00 0.00 H +HETATM23096 O HOH B3444 -8.476 29.221 11.721 1.00 0.00 O +HETATM23097 H1 HOH B3444 -8.784 28.652 12.426 1.00 0.00 H +HETATM23098 H2 HOH B3444 -7.522 29.204 11.798 1.00 0.00 H +HETATM23099 O HOH B3445 -12.062 27.652 5.330 1.00 0.00 O +HETATM23100 H1 HOH B3445 -12.772 27.601 4.690 1.00 0.00 H +HETATM23101 H2 HOH B3445 -11.412 28.224 4.922 1.00 0.00 H +HETATM23102 O HOH B3446 -21.329 22.687 12.464 1.00 0.00 O +HETATM23103 H1 HOH B3446 -20.837 22.539 11.657 1.00 0.00 H +HETATM23104 H2 HOH B3446 -21.640 21.818 12.719 1.00 0.00 H +HETATM23105 O HOH B3447 -9.692 39.053 13.556 1.00 0.00 O +HETATM23106 H1 HOH B3447 -8.999 39.586 13.165 1.00 0.00 H +HETATM23107 H2 HOH B3447 -10.034 39.591 14.270 1.00 0.00 H +HETATM23108 O HOH B3448 -18.698 33.434 -13.063 1.00 0.00 O +HETATM23109 H1 HOH B3448 -18.277 33.683 -12.240 1.00 0.00 H +HETATM23110 H2 HOH B3448 -17.988 33.079 -13.597 1.00 0.00 H +HETATM23111 O HOH B3449 -21.344 28.082 -11.712 1.00 0.00 O +HETATM23112 H1 HOH B3449 -21.215 29.030 -11.683 1.00 0.00 H +HETATM23113 H2 HOH B3449 -20.499 27.733 -11.993 1.00 0.00 H +HETATM23114 O HOH B3450 -18.708 17.989 5.107 1.00 0.00 O +HETATM23115 H1 HOH B3450 -18.109 17.693 5.793 1.00 0.00 H +HETATM23116 H2 HOH B3450 -19.183 17.200 4.847 1.00 0.00 H +HETATM23117 O HOH B3451 -18.461 16.078 10.031 1.00 0.00 O +HETATM23118 H1 HOH B3451 -18.508 15.122 10.016 1.00 0.00 H +HETATM23119 H2 HOH B3451 -19.114 16.361 9.392 1.00 0.00 H +HETATM23120 O HOH B3452 -20.817 22.596 -9.870 1.00 0.00 O +HETATM23121 H1 HOH B3452 -21.650 22.228 -9.573 1.00 0.00 H +HETATM23122 H2 HOH B3452 -20.910 23.539 -9.734 1.00 0.00 H +HETATM23123 O HOH B3453 -12.292 12.102 12.510 1.00 0.00 O +HETATM23124 H1 HOH B3453 -12.477 12.156 13.447 1.00 0.00 H +HETATM23125 H2 HOH B3453 -12.697 12.886 12.139 1.00 0.00 H +HETATM23126 O HOH B3454 -20.899 19.417 14.002 1.00 0.00 O +HETATM23127 H1 HOH B3454 -20.663 18.531 13.728 1.00 0.00 H +HETATM23128 H2 HOH B3454 -20.274 19.629 14.695 1.00 0.00 H +HETATM23129 O HOH B3455 -15.222 39.503 9.359 1.00 0.00 O +HETATM23130 H1 HOH B3455 -14.437 40.048 9.409 1.00 0.00 H +HETATM23131 H2 HOH B3455 -15.204 39.136 8.475 1.00 0.00 H +HETATM23132 O HOH B3456 -14.082 26.736 13.091 1.00 0.00 O +HETATM23133 H1 HOH B3456 -13.759 26.198 12.367 1.00 0.00 H +HETATM23134 H2 HOH B3456 -13.837 27.630 12.853 1.00 0.00 H +HETATM23135 O HOH B3457 -18.676 16.375 14.820 1.00 0.00 O +HETATM23136 H1 HOH B3457 -18.099 16.598 14.090 1.00 0.00 H +HETATM23137 H2 HOH B3457 -18.142 16.521 15.601 1.00 0.00 H +HETATM23138 O HOH B3458 -15.349 19.914 10.258 1.00 0.00 O +HETATM23139 H1 HOH B3458 -16.007 20.507 10.621 1.00 0.00 H +HETATM23140 H2 HOH B3458 -15.835 19.118 10.042 1.00 0.00 H +HETATM23141 O HOH B3459 -21.736 19.002 -0.490 1.00 0.00 O +HETATM23142 H1 HOH B3459 -22.247 19.623 0.028 1.00 0.00 H +HETATM23143 H2 HOH B3459 -22.388 18.421 -0.880 1.00 0.00 H +HETATM23144 O HOH B3460 -14.252 11.577 -9.733 1.00 0.00 O +HETATM23145 H1 HOH B3460 -14.802 11.648 -10.514 1.00 0.00 H +HETATM23146 H2 HOH B3460 -13.398 11.908 -10.011 1.00 0.00 H +HETATM23147 O HOH B3461 -8.815 35.364 13.141 1.00 0.00 O +HETATM23148 H1 HOH B3461 -9.550 34.811 12.877 1.00 0.00 H +HETATM23149 H2 HOH B3461 -8.282 35.448 12.350 1.00 0.00 H +HETATM23150 O HOH B3462 -17.217 16.954 12.396 1.00 0.00 O +HETATM23151 H1 HOH B3462 -17.698 16.840 11.577 1.00 0.00 H +HETATM23152 H2 HOH B3462 -17.098 17.900 12.475 1.00 0.00 H +HETATM23153 O HOH B3463 -19.215 21.283 1.973 1.00 0.00 O +HETATM23154 H1 HOH B3463 -19.979 20.863 2.367 1.00 0.00 H +HETATM23155 H2 HOH B3463 -18.465 20.837 2.368 1.00 0.00 H +HETATM23156 O HOH B3464 -8.067 27.660 5.505 1.00 0.00 O +HETATM23157 H1 HOH B3464 -7.902 28.348 4.859 1.00 0.00 H +HETATM23158 H2 HOH B3464 -7.705 26.868 5.109 1.00 0.00 H +HETATM23159 O HOH B3465 -12.949 11.228 9.219 1.00 0.00 O +HETATM23160 H1 HOH B3465 -12.574 11.109 10.092 1.00 0.00 H +HETATM23161 H2 HOH B3465 -12.199 11.434 8.661 1.00 0.00 H +HETATM23162 O HOH B3466 -19.998 11.849 9.447 1.00 0.00 O +HETATM23163 H1 HOH B3466 -19.327 12.401 9.850 1.00 0.00 H +HETATM23164 H2 HOH B3466 -20.618 12.468 9.063 1.00 0.00 H +HETATM23165 O HOH B3467 -16.570 26.358 -6.081 1.00 0.00 O +HETATM23166 H1 HOH B3467 -16.757 25.428 -5.956 1.00 0.00 H +HETATM23167 H2 HOH B3467 -16.539 26.719 -5.195 1.00 0.00 H +HETATM23168 O HOH B3468 -14.826 24.659 14.846 1.00 0.00 O +HETATM23169 H1 HOH B3468 -14.403 25.424 14.455 1.00 0.00 H +HETATM23170 H2 HOH B3468 -15.312 25.009 15.593 1.00 0.00 H +HETATM23171 O HOH B3469 -22.597 10.440 15.791 1.00 0.00 O +HETATM23172 H1 HOH B3469 -21.797 10.886 16.069 1.00 0.00 H +HETATM23173 H2 HOH B3469 -23.264 11.127 15.783 1.00 0.00 H +HETATM23174 O HOH B3470 -11.641 22.028 5.813 1.00 0.00 O +HETATM23175 H1 HOH B3470 -12.143 21.238 5.616 1.00 0.00 H +HETATM23176 H2 HOH B3470 -11.720 22.565 5.024 1.00 0.00 H +HETATM23177 O HOH B3471 -21.333 37.770 15.425 1.00 0.00 O +HETATM23178 H1 HOH B3471 -21.106 37.576 14.515 1.00 0.00 H +HETATM23179 H2 HOH B3471 -21.467 38.717 15.442 1.00 0.00 H +HETATM23180 O HOH B3472 -15.549 29.093 15.728 1.00 0.00 O +HETATM23181 H1 HOH B3472 -15.312 28.579 16.500 1.00 0.00 H +HETATM23182 H2 HOH B3472 -16.144 29.765 16.060 1.00 0.00 H +HETATM23183 O HOH B3473 -13.560 14.324 11.561 1.00 0.00 O +HETATM23184 H1 HOH B3473 -14.459 14.387 11.884 1.00 0.00 H +HETATM23185 H2 HOH B3473 -13.650 14.278 10.609 1.00 0.00 H +HETATM23186 O HOH B3474 -16.213 21.222 16.372 1.00 0.00 O +HETATM23187 H1 HOH B3474 -15.265 21.352 16.380 1.00 0.00 H +HETATM23188 H2 HOH B3474 -16.382 20.636 17.110 1.00 0.00 H +HETATM23189 O HOH B3475 -16.961 18.061 9.394 1.00 0.00 O +HETATM23190 H1 HOH B3475 -17.368 17.203 9.512 1.00 0.00 H +HETATM23191 H2 HOH B3475 -17.474 18.477 8.701 1.00 0.00 H +HETATM23192 O HOH B3476 -18.413 12.300 16.507 1.00 0.00 O +HETATM23193 H1 HOH B3476 -18.969 12.228 17.282 1.00 0.00 H +HETATM23194 H2 HOH B3476 -18.897 11.842 15.820 1.00 0.00 H +HETATM23195 O HOH B3477 -11.338 24.216 -9.904 1.00 0.00 O +HETATM23196 H1 HOH B3477 -10.942 24.491 -10.730 1.00 0.00 H +HETATM23197 H2 HOH B3477 -11.770 23.387 -10.109 1.00 0.00 H +HETATM23198 O HOH B3478 -15.152 20.646 7.656 1.00 0.00 O +HETATM23199 H1 HOH B3478 -16.076 20.803 7.462 1.00 0.00 H +HETATM23200 H2 HOH B3478 -15.144 20.358 8.569 1.00 0.00 H +HETATM23201 O HOH B3479 -16.183 26.967 10.445 1.00 0.00 O +HETATM23202 H1 HOH B3479 -15.303 26.882 10.811 1.00 0.00 H +HETATM23203 H2 HOH B3479 -16.397 27.895 10.546 1.00 0.00 H +HETATM23204 O HOH B3480 -17.161 17.820 -7.759 1.00 0.00 O +HETATM23205 H1 HOH B3480 -17.730 18.572 -7.594 1.00 0.00 H +HETATM23206 H2 HOH B3480 -16.403 17.963 -7.193 1.00 0.00 H +HETATM23207 O HOH B3481 -3.307 19.454 -11.131 1.00 0.00 O +HETATM23208 H1 HOH B3481 -2.839 18.831 -10.576 1.00 0.00 H +HETATM23209 H2 HOH B3481 -2.827 19.445 -11.960 1.00 0.00 H +HETATM23210 O HOH B3482 -19.477 28.667 -6.654 1.00 0.00 O +HETATM23211 H1 HOH B3482 -19.080 29.512 -6.441 1.00 0.00 H +HETATM23212 H2 HOH B3482 -18.963 28.340 -7.392 1.00 0.00 H +HETATM23213 O HOH B3483 -23.494 38.947 -11.928 1.00 0.00 O +HETATM23214 H1 HOH B3483 -23.194 39.459 -12.679 1.00 0.00 H +HETATM23215 H2 HOH B3483 -23.334 38.037 -12.178 1.00 0.00 H +HETATM23216 O HOH B3484 -17.463 14.384 2.326 1.00 0.00 O +HETATM23217 H1 HOH B3484 -17.945 14.936 1.711 1.00 0.00 H +HETATM23218 H2 HOH B3484 -18.090 14.199 3.025 1.00 0.00 H +HETATM23219 O HOH B3485 -8.220 26.649 -6.232 1.00 0.00 O +HETATM23220 H1 HOH B3485 -8.925 26.355 -6.810 1.00 0.00 H +HETATM23221 H2 HOH B3485 -8.662 26.891 -5.418 1.00 0.00 H +HETATM23222 O HOH B3486 -22.755 19.475 12.061 1.00 0.00 O +HETATM23223 H1 HOH B3486 -22.046 19.351 12.692 1.00 0.00 H +HETATM23224 H2 HOH B3486 -22.319 19.782 11.267 1.00 0.00 H +HETATM23225 O HOH B3487 -9.976 28.009 -2.405 1.00 0.00 O +HETATM23226 H1 HOH B3487 -10.001 27.957 -1.450 1.00 0.00 H +HETATM23227 H2 HOH B3487 -10.085 27.103 -2.697 1.00 0.00 H +HETATM23228 O HOH B3488 -19.257 13.820 13.728 1.00 0.00 O +HETATM23229 H1 HOH B3488 -20.185 13.955 13.537 1.00 0.00 H +HETATM23230 H2 HOH B3488 -19.023 14.544 14.308 1.00 0.00 H +HETATM23231 O HOH B3489 -19.804 22.575 10.200 1.00 0.00 O +HETATM23232 H1 HOH B3489 -19.845 23.521 10.342 1.00 0.00 H +HETATM23233 H2 HOH B3489 -19.488 22.482 9.301 1.00 0.00 H +HETATM23234 O HOH B3490 -9.739 32.957 -2.979 1.00 0.00 O +HETATM23235 H1 HOH B3490 -9.551 33.422 -3.795 1.00 0.00 H +HETATM23236 H2 HOH B3490 -9.616 32.033 -3.196 1.00 0.00 H +HETATM23237 O HOH B3491 -14.656 27.078 -12.501 1.00 0.00 O +HETATM23238 H1 HOH B3491 -13.891 26.703 -12.937 1.00 0.00 H +HETATM23239 H2 HOH B3491 -14.294 27.575 -11.767 1.00 0.00 H +HETATM23240 O HOH B3492 -14.729 37.641 11.827 1.00 0.00 O +HETATM23241 H1 HOH B3492 -14.915 37.391 10.922 1.00 0.00 H +HETATM23242 H2 HOH B3492 -13.982 38.236 11.763 1.00 0.00 H +HETATM23243 O HOH B3493 -17.161 21.629 11.249 1.00 0.00 O +HETATM23244 H1 HOH B3493 -18.002 21.950 10.921 1.00 0.00 H +HETATM23245 H2 HOH B3493 -16.812 22.355 11.765 1.00 0.00 H +HETATM23246 O HOH B3494 -24.205 18.622 7.226 1.00 0.00 O +HETATM23247 H1 HOH B3494 -24.489 17.819 7.662 1.00 0.00 H +HETATM23248 H2 HOH B3494 -24.391 19.317 7.857 1.00 0.00 H +HETATM23249 O HOH B3495 -13.007 19.744 5.610 1.00 0.00 O +HETATM23250 H1 HOH B3495 -13.621 19.086 5.285 1.00 0.00 H +HETATM23251 H2 HOH B3495 -13.159 19.769 6.555 1.00 0.00 H +HETATM23252 O HOH B3496 -9.985 30.749 -12.094 1.00 0.00 O +HETATM23253 H1 HOH B3496 -10.855 31.034 -12.373 1.00 0.00 H +HETATM23254 H2 HOH B3496 -9.523 30.555 -12.909 1.00 0.00 H +HETATM23255 O HOH B3497 -13.595 19.781 2.210 1.00 0.00 O +HETATM23256 H1 HOH B3497 -12.662 19.974 2.116 1.00 0.00 H +HETATM23257 H2 HOH B3497 -13.625 19.003 2.766 1.00 0.00 H +HETATM23258 O HOH B3498 -20.815 17.005 12.899 1.00 0.00 O +HETATM23259 H1 HOH B3498 -20.015 16.486 12.983 1.00 0.00 H +HETATM23260 H2 HOH B3498 -20.961 17.069 11.955 1.00 0.00 H +HETATM23261 O HOH B3499 -23.381 23.994 16.494 1.00 0.00 O +HETATM23262 H1 HOH B3499 -22.833 24.758 16.312 1.00 0.00 H +HETATM23263 H2 HOH B3499 -23.423 23.951 17.449 1.00 0.00 H +HETATM23264 O HOH B3500 -13.026 23.008 15.739 1.00 0.00 O +HETATM23265 H1 HOH B3500 -13.666 23.555 15.284 1.00 0.00 H +HETATM23266 H2 HOH B3500 -12.468 22.661 15.043 1.00 0.00 H +HETATM23267 O HOH B3501 -8.538 13.125 -11.652 1.00 0.00 O +HETATM23268 H1 HOH B3501 -7.979 12.349 -11.690 1.00 0.00 H +HETATM23269 H2 HOH B3501 -8.883 13.216 -12.540 1.00 0.00 H +HETATM23270 O HOH B3502 -23.497 13.232 10.815 1.00 0.00 O +HETATM23271 H1 HOH B3502 -23.816 12.355 10.604 1.00 0.00 H +HETATM23272 H2 HOH B3502 -22.734 13.353 10.249 1.00 0.00 H +HETATM23273 O HOH B3503 -10.479 29.534 4.105 1.00 0.00 O +HETATM23274 H1 HOH B3503 -10.552 30.339 3.592 1.00 0.00 H +HETATM23275 H2 HOH B3503 -9.667 29.128 3.800 1.00 0.00 H +HETATM23276 O HOH B3504 -13.853 16.992 2.782 1.00 0.00 O +HETATM23277 H1 HOH B3504 -13.828 16.138 3.214 1.00 0.00 H +HETATM23278 H2 HOH B3504 -14.231 16.814 1.921 1.00 0.00 H +HETATM23279 O HOH B3505 -8.461 37.459 7.785 1.00 0.00 O +HETATM23280 H1 HOH B3505 -8.911 36.761 7.309 1.00 0.00 H +HETATM23281 H2 HOH B3505 -9.074 37.713 8.474 1.00 0.00 H +HETATM23282 O HOH B3506 -6.735 39.888 9.506 1.00 0.00 O +HETATM23283 H1 HOH B3506 -6.944 39.188 8.888 1.00 0.00 H +HETATM23284 H2 HOH B3506 -7.064 39.571 10.347 1.00 0.00 H +HETATM23285 O HOH B3507 -14.994 17.898 15.112 1.00 0.00 O +HETATM23286 H1 HOH B3507 -15.570 17.991 14.353 1.00 0.00 H +HETATM23287 H2 HOH B3507 -14.185 18.340 14.855 1.00 0.00 H +HETATM23288 O HOH B3508 -16.425 16.911 6.591 1.00 0.00 O +HETATM23289 H1 HOH B3508 -16.448 15.955 6.564 1.00 0.00 H +HETATM23290 H2 HOH B3508 -15.585 17.120 7.001 1.00 0.00 H +HETATM23291 O HOH B3509 -7.473 39.758 -7.467 1.00 0.00 O +HETATM23292 H1 HOH B3509 -7.622 39.023 -6.871 1.00 0.00 H +HETATM23293 H2 HOH B3509 -7.756 39.434 -8.322 1.00 0.00 H +HETATM23294 O HOH B3510 -14.542 37.043 -7.744 1.00 0.00 O +HETATM23295 H1 HOH B3510 -15.439 37.261 -7.998 1.00 0.00 H +HETATM23296 H2 HOH B3510 -14.004 37.357 -8.471 1.00 0.00 H +HETATM23297 O HOH B3511 -5.943 39.210 15.184 1.00 0.00 O +HETATM23298 H1 HOH B3511 -6.429 38.392 15.081 1.00 0.00 H +HETATM23299 H2 HOH B3511 -5.642 39.198 16.093 1.00 0.00 H +HETATM23300 O HOH B3512 -23.250 15.868 -3.504 1.00 0.00 O +HETATM23301 H1 HOH B3512 -23.723 16.135 -4.292 1.00 0.00 H +HETATM23302 H2 HOH B3512 -22.451 16.395 -3.513 1.00 0.00 H +HETATM23303 O HOH B3513 -13.220 32.721 7.638 1.00 0.00 O +HETATM23304 H1 HOH B3513 -13.187 31.773 7.761 1.00 0.00 H +HETATM23305 H2 HOH B3513 -13.851 32.849 6.929 1.00 0.00 H +HETATM23306 O HOH B3514 -13.285 35.521 -5.820 1.00 0.00 O +HETATM23307 H1 HOH B3514 -13.478 36.003 -5.017 1.00 0.00 H +HETATM23308 H2 HOH B3514 -13.612 36.084 -6.522 1.00 0.00 H +HETATM23309 O HOH B3515 -21.697 28.597 -2.169 1.00 0.00 O +HETATM23310 H1 HOH B3515 -21.188 29.144 -1.571 1.00 0.00 H +HETATM23311 H2 HOH B3515 -21.317 28.767 -3.031 1.00 0.00 H +HETATM23312 O HOH B3516 -10.405 25.346 -7.354 1.00 0.00 O +HETATM23313 H1 HOH B3516 -10.254 24.408 -7.468 1.00 0.00 H +HETATM23314 H2 HOH B3516 -10.989 25.584 -8.074 1.00 0.00 H +HETATM23315 O HOH B3517 -22.204 14.491 -1.055 1.00 0.00 O +HETATM23316 H1 HOH B3517 -22.680 14.832 -1.812 1.00 0.00 H +HETATM23317 H2 HOH B3517 -22.528 15.005 -0.316 1.00 0.00 H +HETATM23318 O HOH B3518 -14.650 37.884 -4.529 1.00 0.00 O +HETATM23319 H1 HOH B3518 -14.950 37.876 -5.437 1.00 0.00 H +HETATM23320 H2 HOH B3518 -15.225 38.512 -4.092 1.00 0.00 H +HETATM23321 O HOH B3519 -12.644 30.202 8.126 1.00 0.00 O +HETATM23322 H1 HOH B3519 -12.751 29.329 7.749 1.00 0.00 H +HETATM23323 H2 HOH B3519 -12.030 30.077 8.851 1.00 0.00 H +HETATM23324 O HOH B3520 3.681 35.704 -0.940 1.00 0.00 O +HETATM23325 H1 HOH B3520 3.877 36.545 -0.527 1.00 0.00 H +HETATM23326 H2 HOH B3520 2.727 35.692 -1.020 1.00 0.00 H +HETATM23327 O HOH B3521 -10.512 16.553 -10.675 1.00 0.00 O +HETATM23328 H1 HOH B3521 -11.304 17.016 -10.951 1.00 0.00 H +HETATM23329 H2 HOH B3521 -10.821 15.908 -10.039 1.00 0.00 H +HETATM23330 O HOH B3522 -19.372 39.334 5.099 1.00 0.00 O +HETATM23331 H1 HOH B3522 -19.238 39.483 6.035 1.00 0.00 H +HETATM23332 H2 HOH B3522 -19.757 40.150 4.779 1.00 0.00 H +HETATM23333 O HOH B3523 -13.866 29.681 -7.035 1.00 0.00 O +HETATM23334 H1 HOH B3523 -14.516 29.328 -7.642 1.00 0.00 H +HETATM23335 H2 HOH B3523 -14.377 30.192 -6.407 1.00 0.00 H +HETATM23336 O HOH B3524 -11.281 14.940 -8.481 1.00 0.00 O +HETATM23337 H1 HOH B3524 -10.689 14.931 -7.729 1.00 0.00 H +HETATM23338 H2 HOH B3524 -11.974 14.322 -8.248 1.00 0.00 H +HETATM23339 O HOH B3525 -21.045 34.419 6.223 1.00 0.00 O +HETATM23340 H1 HOH B3525 -20.166 34.043 6.178 1.00 0.00 H +HETATM23341 H2 HOH B3525 -20.955 35.287 5.830 1.00 0.00 H +HETATM23342 O HOH B3526 -24.334 31.292 -8.446 1.00 0.00 O +HETATM23343 H1 HOH B3526 -23.441 30.969 -8.562 1.00 0.00 H +HETATM23344 H2 HOH B3526 -24.882 30.651 -8.900 1.00 0.00 H +HETATM23345 O HOH B3527 -8.611 35.696 -8.399 1.00 0.00 O +HETATM23346 H1 HOH B3527 -8.731 34.914 -8.939 1.00 0.00 H +HETATM23347 H2 HOH B3527 -9.452 35.813 -7.956 1.00 0.00 H +HETATM23348 O HOH B3528 -10.154 30.143 0.046 1.00 0.00 O +HETATM23349 H1 HOH B3528 -9.911 31.030 -0.220 1.00 0.00 H +HETATM23350 H2 HOH B3528 -9.327 29.733 0.300 1.00 0.00 H +HETATM23351 O HOH B3529 -6.764 31.286 8.305 1.00 0.00 O +HETATM23352 H1 HOH B3529 -7.259 32.013 8.683 1.00 0.00 H +HETATM23353 H2 HOH B3529 -7.167 30.502 8.678 1.00 0.00 H +HETATM23354 O HOH B3530 -11.529 34.787 8.758 1.00 0.00 O +HETATM23355 H1 HOH B3530 -11.884 34.068 8.235 1.00 0.00 H +HETATM23356 H2 HOH B3530 -11.045 35.323 8.130 1.00 0.00 H +HETATM23357 O HOH B3531 -19.694 32.304 3.440 1.00 0.00 O +HETATM23358 H1 HOH B3531 -19.095 33.050 3.471 1.00 0.00 H +HETATM23359 H2 HOH B3531 -19.161 31.558 3.716 1.00 0.00 H +HETATM23360 O HOH B3532 -18.574 31.211 -6.380 1.00 0.00 O +HETATM23361 H1 HOH B3532 -17.918 31.594 -5.798 1.00 0.00 H +HETATM23362 H2 HOH B3532 -19.390 31.249 -5.881 1.00 0.00 H +HETATM23363 O HOH B3533 -6.887 37.486 -5.405 1.00 0.00 O +HETATM23364 H1 HOH B3533 -7.733 37.103 -5.175 1.00 0.00 H +HETATM23365 H2 HOH B3533 -6.500 36.863 -6.020 1.00 0.00 H +HETATM23366 O HOH B3534 -22.062 28.601 -7.621 1.00 0.00 O +HETATM23367 H1 HOH B3534 -22.709 28.440 -6.933 1.00 0.00 H +HETATM23368 H2 HOH B3534 -21.217 28.466 -7.192 1.00 0.00 H +HETATM23369 O HOH B3535 -10.066 38.596 -5.773 1.00 0.00 O +HETATM23370 H1 HOH B3535 -9.616 37.961 -5.217 1.00 0.00 H +HETATM23371 H2 HOH B3535 -10.405 38.078 -6.503 1.00 0.00 H +HETATM23372 O HOH B3536 -17.876 28.718 -10.765 1.00 0.00 O +HETATM23373 H1 HOH B3536 -18.468 29.333 -11.198 1.00 0.00 H +HETATM23374 H2 HOH B3536 -18.375 27.903 -10.710 1.00 0.00 H +HETATM23375 O HOH B3537 -18.520 37.202 16.794 1.00 0.00 O +HETATM23376 H1 HOH B3537 -19.116 37.365 16.062 1.00 0.00 H +HETATM23377 H2 HOH B3537 -19.010 36.623 17.378 1.00 0.00 H +HETATM23378 O HOH B3538 -7.935 28.881 8.098 1.00 0.00 O +HETATM23379 H1 HOH B3538 -7.868 28.170 7.461 1.00 0.00 H +HETATM23380 H2 HOH B3538 -8.678 29.404 7.797 1.00 0.00 H +HETATM23381 O HOH B3539 -17.107 32.903 -9.753 1.00 0.00 O +HETATM23382 H1 HOH B3539 -16.799 33.666 -10.241 1.00 0.00 H +HETATM23383 H2 HOH B3539 -16.726 33.006 -8.881 1.00 0.00 H +HETATM23384 O HOH B3540 -13.996 33.292 3.973 1.00 0.00 O +HETATM23385 H1 HOH B3540 -14.744 33.021 4.505 1.00 0.00 H +HETATM23386 H2 HOH B3540 -13.858 32.565 3.365 1.00 0.00 H +HETATM23387 O HOH B3541 -8.927 34.915 0.869 1.00 0.00 O +HETATM23388 H1 HOH B3541 -8.126 35.025 0.357 1.00 0.00 H +HETATM23389 H2 HOH B3541 -9.291 34.082 0.569 1.00 0.00 H +HETATM23390 O HOH B3542 -15.205 15.252 -7.397 1.00 0.00 O +HETATM23391 H1 HOH B3542 -15.521 15.485 -8.270 1.00 0.00 H +HETATM23392 H2 HOH B3542 -14.953 14.332 -7.470 1.00 0.00 H +HETATM23393 O HOH B3543 -20.099 29.961 -0.576 1.00 0.00 O +HETATM23394 H1 HOH B3543 -20.528 30.770 -0.299 1.00 0.00 H +HETATM23395 H2 HOH B3543 -19.338 29.884 -0.000 1.00 0.00 H +HETATM23396 O HOH B3544 -21.125 25.298 -9.935 1.00 0.00 O +HETATM23397 H1 HOH B3544 -20.736 25.956 -10.511 1.00 0.00 H +HETATM23398 H2 HOH B3544 -20.572 25.306 -9.154 1.00 0.00 H +HETATM23399 O HOH B3545 -20.193 27.595 -4.216 1.00 0.00 O +HETATM23400 H1 HOH B3545 -20.141 27.976 -5.092 1.00 0.00 H +HETATM23401 H2 HOH B3545 -20.780 26.846 -4.314 1.00 0.00 H +HETATM23402 O HOH B3546 -13.208 39.177 0.954 1.00 0.00 O +HETATM23403 H1 HOH B3546 -12.412 38.836 1.362 1.00 0.00 H +HETATM23404 H2 HOH B3546 -13.543 39.820 1.580 1.00 0.00 H +HETATM23405 O HOH B3547 -13.101 39.238 -12.391 1.00 0.00 O +HETATM23406 H1 HOH B3547 -13.228 38.915 -13.283 1.00 0.00 H +HETATM23407 H2 HOH B3547 -13.646 40.024 -12.341 1.00 0.00 H +HETATM23408 O HOH B3548 -14.208 24.150 4.788 1.00 0.00 O +HETATM23409 H1 HOH B3548 -14.666 23.313 4.708 1.00 0.00 H +HETATM23410 H2 HOH B3548 -13.435 24.055 4.232 1.00 0.00 H +HETATM23411 O HOH B3549 -17.667 34.681 -6.121 1.00 0.00 O +HETATM23412 H1 HOH B3549 -17.058 34.198 -6.679 1.00 0.00 H +HETATM23413 H2 HOH B3549 -18.320 35.033 -6.726 1.00 0.00 H +HETATM23414 O HOH B3550 -23.591 27.592 -10.075 1.00 0.00 O +HETATM23415 H1 HOH B3550 -22.997 27.647 -9.326 1.00 0.00 H +HETATM23416 H2 HOH B3550 -23.066 27.883 -10.820 1.00 0.00 H +HETATM23417 O HOH B3551 -17.459 35.870 -0.128 1.00 0.00 O +HETATM23418 H1 HOH B3551 -17.611 36.806 -0.000 1.00 0.00 H +HETATM23419 H2 HOH B3551 -16.511 35.768 -0.044 1.00 0.00 H +HETATM23420 O HOH B3552 -14.403 35.319 -1.630 1.00 0.00 O +HETATM23421 H1 HOH B3552 -14.311 36.018 -0.982 1.00 0.00 H +HETATM23422 H2 HOH B3552 -14.841 35.737 -2.372 1.00 0.00 H +HETATM23423 O HOH B3553 -13.466 32.086 -11.200 1.00 0.00 O +HETATM23424 H1 HOH B3553 -13.501 31.202 -11.566 1.00 0.00 H +HETATM23425 H2 HOH B3553 -13.938 32.627 -11.833 1.00 0.00 H +HETATM23426 O HOH B3554 -23.757 24.557 -10.712 1.00 0.00 O +HETATM23427 H1 HOH B3554 -24.386 25.268 -10.593 1.00 0.00 H +HETATM23428 H2 HOH B3554 -22.906 24.957 -10.535 1.00 0.00 H +HETATM23429 O HOH B3555 -8.519 33.697 -5.206 1.00 0.00 O +HETATM23430 H1 HOH B3555 -8.458 33.587 -6.155 1.00 0.00 H +HETATM23431 H2 HOH B3555 -7.615 33.824 -4.920 1.00 0.00 H +HETATM23432 O HOH B3556 -16.694 25.451 5.082 1.00 0.00 O +HETATM23433 H1 HOH B3556 -16.991 25.420 5.991 1.00 0.00 H +HETATM23434 H2 HOH B3556 -15.917 24.892 5.063 1.00 0.00 H +HETATM23435 O HOH B3557 -20.007 32.376 -2.240 1.00 0.00 O +HETATM23436 H1 HOH B3557 -20.546 32.826 -1.589 1.00 0.00 H +HETATM23437 H2 HOH B3557 -19.316 33.003 -2.454 1.00 0.00 H +HETATM23438 O HOH B3558 -12.742 33.073 -1.920 1.00 0.00 O +HETATM23439 H1 HOH B3558 -12.458 33.067 -2.834 1.00 0.00 H +HETATM23440 H2 HOH B3558 -13.422 33.746 -1.884 1.00 0.00 H +HETATM23441 O HOH B3559 -21.064 32.163 1.029 1.00 0.00 O +HETATM23442 H1 HOH B3559 -20.727 32.919 0.548 1.00 0.00 H +HETATM23443 H2 HOH B3559 -20.554 32.146 1.839 1.00 0.00 H +HETATM23444 O HOH B3560 -4.286 12.846 -11.727 1.00 0.00 O +HETATM23445 H1 HOH B3560 -3.939 12.162 -12.300 1.00 0.00 H +HETATM23446 H2 HOH B3560 -5.147 12.522 -11.462 1.00 0.00 H +HETATM23447 O HOH B3561 -5.151 38.716 -3.838 1.00 0.00 O +HETATM23448 H1 HOH B3561 -5.690 39.104 -3.149 1.00 0.00 H +HETATM23449 H2 HOH B3561 -5.774 38.476 -4.524 1.00 0.00 H +HETATM23450 O HOH B3562 -23.380 9.809 12.592 1.00 0.00 O +HETATM23451 H1 HOH B3562 -22.595 9.880 12.049 1.00 0.00 H +HETATM23452 H2 HOH B3562 -23.130 10.203 13.428 1.00 0.00 H +HETATM23453 O HOH B3563 -23.590 26.501 2.772 1.00 0.00 O +HETATM23454 H1 HOH B3563 -24.194 26.067 3.375 1.00 0.00 H +HETATM23455 H2 HOH B3563 -24.065 27.276 2.473 1.00 0.00 H +HETATM23456 O HOH B3564 -17.633 33.992 -3.160 1.00 0.00 O +HETATM23457 H1 HOH B3564 -17.533 34.900 -2.875 1.00 0.00 H +HETATM23458 H2 HOH B3564 -17.503 34.022 -4.108 1.00 0.00 H +HETATM23459 O HOH B3565 -13.939 11.258 2.577 1.00 0.00 O +HETATM23460 H1 HOH B3565 -13.773 11.286 3.520 1.00 0.00 H +HETATM23461 H2 HOH B3565 -13.664 12.118 2.260 1.00 0.00 H +HETATM23462 O HOH B3566 -13.063 29.034 12.195 1.00 0.00 O +HETATM23463 H1 HOH B3566 -12.332 29.145 11.587 1.00 0.00 H +HETATM23464 H2 HOH B3566 -12.892 29.666 12.893 1.00 0.00 H +HETATM23465 O HOH B3567 -21.041 29.187 5.056 1.00 0.00 O +HETATM23466 H1 HOH B3567 -21.930 29.380 5.355 1.00 0.00 H +HETATM23467 H2 HOH B3567 -20.477 29.491 5.766 1.00 0.00 H +HETATM23468 O HOH B3568 -21.266 31.760 -4.965 1.00 0.00 O +HETATM23469 H1 HOH B3568 -20.953 32.517 -4.469 1.00 0.00 H +HETATM23470 H2 HOH B3568 -22.220 31.837 -4.944 1.00 0.00 H +HETATM23471 O HOH B3569 -8.935 33.068 6.864 1.00 0.00 O +HETATM23472 H1 HOH B3569 -8.366 32.926 6.108 1.00 0.00 H +HETATM23473 H2 HOH B3569 -9.371 32.227 6.998 1.00 0.00 H +HETATM23474 O HOH B3570 -17.310 31.264 -3.868 1.00 0.00 O +HETATM23475 H1 HOH B3570 -17.109 32.026 -3.324 1.00 0.00 H +HETATM23476 H2 HOH B3570 -17.823 30.691 -3.298 1.00 0.00 H +HETATM23477 O HOH B3571 -11.888 35.834 16.089 1.00 0.00 O +HETATM23478 H1 HOH B3571 -12.213 35.790 16.988 1.00 0.00 H +HETATM23479 H2 HOH B3571 -12.671 35.976 15.557 1.00 0.00 H +HETATM23480 O HOH B3572 -12.306 38.701 -3.441 1.00 0.00 O +HETATM23481 H1 HOH B3572 -13.144 38.353 -3.747 1.00 0.00 H +HETATM23482 H2 HOH B3572 -11.851 38.967 -4.240 1.00 0.00 H +HETATM23483 O HOH B3573 -13.102 35.909 3.381 1.00 0.00 O +HETATM23484 H1 HOH B3573 -12.478 35.839 2.659 1.00 0.00 H +HETATM23485 H2 HOH B3573 -13.102 35.040 3.784 1.00 0.00 H +HETATM23486 O HOH B3574 -13.506 28.286 -10.381 1.00 0.00 O +HETATM23487 H1 HOH B3574 -13.700 29.218 -10.276 1.00 0.00 H +HETATM23488 H2 HOH B3574 -12.810 28.113 -9.746 1.00 0.00 H +HETATM23489 O HOH B3575 -10.728 10.257 -11.298 1.00 0.00 O +HETATM23490 H1 HOH B3575 -11.509 10.034 -11.804 1.00 0.00 H +HETATM23491 H2 HOH B3575 -10.723 11.214 -11.272 1.00 0.00 H +HETATM23492 O HOH B3576 -21.198 10.397 -8.571 1.00 0.00 O +HETATM23493 H1 HOH B3576 -20.243 10.464 -8.577 1.00 0.00 H +HETATM23494 H2 HOH B3576 -21.494 11.222 -8.187 1.00 0.00 H +HETATM23495 O HOH B3577 -14.951 31.269 -5.171 1.00 0.00 O +HETATM23496 H1 HOH B3577 -15.555 31.296 -4.429 1.00 0.00 H +HETATM23497 H2 HOH B3577 -14.161 31.707 -4.853 1.00 0.00 H +HETATM23498 O HOH B3578 -14.566 25.690 8.649 1.00 0.00 O +HETATM23499 H1 HOH B3578 -15.476 25.965 8.757 1.00 0.00 H +HETATM23500 H2 HOH B3578 -14.623 24.781 8.355 1.00 0.00 H +HETATM23501 O HOH B3579 -16.378 31.136 1.515 1.00 0.00 O +HETATM23502 H1 HOH B3579 -15.480 31.146 1.846 1.00 0.00 H +HETATM23503 H2 HOH B3579 -16.394 31.816 0.842 1.00 0.00 H +HETATM23504 O HOH B3580 1.092 34.985 -4.562 1.00 0.00 O +HETATM23505 H1 HOH B3580 0.205 35.233 -4.821 1.00 0.00 H +HETATM23506 H2 HOH B3580 1.529 34.764 -5.385 1.00 0.00 H +HETATM23507 O HOH B3581 -16.131 29.539 12.118 1.00 0.00 O +HETATM23508 H1 HOH B3581 -16.324 28.999 12.885 1.00 0.00 H +HETATM23509 H2 HOH B3581 -15.176 29.538 12.058 1.00 0.00 H +HETATM23510 O HOH B3582 -11.098 35.835 -7.581 1.00 0.00 O +HETATM23511 H1 HOH B3582 -11.294 35.669 -6.659 1.00 0.00 H +HETATM23512 H2 HOH B3582 -11.859 35.498 -8.053 1.00 0.00 H +HETATM23513 O HOH B3583 -10.404 33.010 -0.394 1.00 0.00 O +HETATM23514 H1 HOH B3583 -11.311 32.932 -0.692 1.00 0.00 H +HETATM23515 H2 HOH B3583 -9.897 33.126 -1.197 1.00 0.00 H +HETATM23516 O HOH B3584 -16.406 33.015 11.455 1.00 0.00 O +HETATM23517 H1 HOH B3584 -15.741 32.515 10.982 1.00 0.00 H +HETATM23518 H2 HOH B3584 -16.417 33.869 11.021 1.00 0.00 H +HETATM23519 O HOH B3585 4.447 38.777 6.403 1.00 0.00 O +HETATM23520 H1 HOH B3585 4.978 38.612 7.182 1.00 0.00 H +HETATM23521 H2 HOH B3585 3.545 38.653 6.697 1.00 0.00 H +HETATM23522 O HOH B3586 -17.172 11.999 6.652 1.00 0.00 O +HETATM23523 H1 HOH B3586 -16.620 11.233 6.495 1.00 0.00 H +HETATM23524 H2 HOH B3586 -17.923 11.658 7.139 1.00 0.00 H +HETATM23525 O HOH B3587 -7.706 22.097 -11.948 1.00 0.00 O +HETATM23526 H1 HOH B3587 -8.228 22.852 -12.221 1.00 0.00 H +HETATM23527 H2 HOH B3587 -8.140 21.779 -11.156 1.00 0.00 H +HETATM23528 O HOH B3588 -12.928 25.678 10.799 1.00 0.00 O +HETATM23529 H1 HOH B3588 -12.284 26.203 10.323 1.00 0.00 H +HETATM23530 H2 HOH B3588 -13.586 25.452 10.142 1.00 0.00 H +HETATM23531 O HOH B3589 -9.871 22.666 -7.273 1.00 0.00 O +HETATM23532 H1 HOH B3589 -9.999 22.488 -6.341 1.00 0.00 H +HETATM23533 H2 HOH B3589 -10.754 22.655 -7.643 1.00 0.00 H +HETATM23534 O HOH B3590 -13.476 29.564 -3.208 1.00 0.00 O +HETATM23535 H1 HOH B3590 -14.268 29.621 -2.674 1.00 0.00 H +HETATM23536 H2 HOH B3590 -12.762 29.747 -2.597 1.00 0.00 H +HETATM23537 O HOH B3591 -5.346 24.512 -7.539 1.00 0.00 O +HETATM23538 H1 HOH B3591 -5.193 25.355 -7.113 1.00 0.00 H +HETATM23539 H2 HOH B3591 -5.550 23.914 -6.820 1.00 0.00 H +HETATM23540 O HOH B3592 -17.603 38.287 1.088 1.00 0.00 O +HETATM23541 H1 HOH B3592 -17.012 39.020 1.262 1.00 0.00 H +HETATM23542 H2 HOH B3592 -18.408 38.512 1.554 1.00 0.00 H +HETATM23543 O HOH B3593 -14.602 32.415 13.535 1.00 0.00 O +HETATM23544 H1 HOH B3593 -15.089 32.453 12.711 1.00 0.00 H +HETATM23545 H2 HOH B3593 -14.639 33.308 13.877 1.00 0.00 H +HETATM23546 O HOH B3594 -12.259 28.163 -5.408 1.00 0.00 O +HETATM23547 H1 HOH B3594 -12.627 28.391 -4.554 1.00 0.00 H +HETATM23548 H2 HOH B3594 -12.807 28.632 -6.038 1.00 0.00 H +HETATM23549 O HOH B3595 -22.918 39.525 2.748 1.00 0.00 O +HETATM23550 H1 HOH B3595 -22.939 40.476 2.859 1.00 0.00 H +HETATM23551 H2 HOH B3595 -22.087 39.354 2.305 1.00 0.00 H +HETATM23552 O HOH B3596 -17.539 30.356 4.745 1.00 0.00 O +HETATM23553 H1 HOH B3596 -16.921 29.659 4.526 1.00 0.00 H +HETATM23554 H2 HOH B3596 -18.097 29.978 5.425 1.00 0.00 H +HETATM23555 O HOH B3597 0.848 24.680 -11.792 1.00 0.00 O +HETATM23556 H1 HOH B3597 0.946 23.900 -12.339 1.00 0.00 H +HETATM23557 H2 HOH B3597 0.065 25.115 -12.133 1.00 0.00 H +HETATM23558 O HOH B3598 -5.504 37.424 -9.796 1.00 0.00 O +HETATM23559 H1 HOH B3598 -4.645 37.142 -9.483 1.00 0.00 H +HETATM23560 H2 HOH B3598 -6.119 37.091 -9.143 1.00 0.00 H +HETATM23561 O HOH B3599 -16.014 13.992 -11.285 1.00 0.00 O +HETATM23562 H1 HOH B3599 -15.923 14.635 -10.582 1.00 0.00 H +HETATM23563 H2 HOH B3599 -16.835 13.538 -11.091 1.00 0.00 H +HETATM23564 O HOH B3600 -13.170 38.577 -9.676 1.00 0.00 O +HETATM23565 H1 HOH B3600 -13.160 39.408 -9.200 1.00 0.00 H +HETATM23566 H2 HOH B3600 -12.767 38.780 -10.521 1.00 0.00 H +HETATM23567 O HOH B3601 -18.239 33.320 6.955 1.00 0.00 O +HETATM23568 H1 HOH B3601 -18.045 33.103 6.043 1.00 0.00 H +HETATM23569 H2 HOH B3601 -17.412 33.656 7.303 1.00 0.00 H +HETATM23570 O HOH B3602 -14.161 38.248 -1.183 1.00 0.00 O +HETATM23571 H1 HOH B3602 -13.364 38.110 -1.695 1.00 0.00 H +HETATM23572 H2 HOH B3602 -13.849 38.418 -0.294 1.00 0.00 H +HETATM23573 O HOH B3603 -6.984 32.178 14.281 1.00 0.00 O +HETATM23574 H1 HOH B3603 -6.733 32.687 15.052 1.00 0.00 H +HETATM23575 H2 HOH B3603 -6.251 32.285 13.674 1.00 0.00 H +HETATM23576 O HOH B3604 -22.691 38.264 -5.563 1.00 0.00 O +HETATM23577 H1 HOH B3604 -22.022 37.755 -6.019 1.00 0.00 H +HETATM23578 H2 HOH B3604 -23.476 37.718 -5.601 1.00 0.00 H +HETATM23579 O HOH B3605 -5.062 36.491 0.887 1.00 0.00 O +HETATM23580 H1 HOH B3605 -4.761 36.689 1.774 1.00 0.00 H +HETATM23581 H2 HOH B3605 -5.010 35.537 0.823 1.00 0.00 H +HETATM23582 O HOH B3606 -21.018 34.523 -4.079 1.00 0.00 O +HETATM23583 H1 HOH B3606 -20.616 35.359 -3.844 1.00 0.00 H +HETATM23584 H2 HOH B3606 -21.854 34.763 -4.480 1.00 0.00 H +HETATM23585 O HOH B3607 -22.959 36.569 -12.749 1.00 0.00 O +HETATM23586 H1 HOH B3607 -22.183 36.882 -13.214 1.00 0.00 H +HETATM23587 H2 HOH B3607 -23.137 35.710 -13.131 1.00 0.00 H +HETATM23588 O HOH B3608 5.237 37.682 2.178 1.00 0.00 O +HETATM23589 H1 HOH B3608 5.733 36.948 1.814 1.00 0.00 H +HETATM23590 H2 HOH B3608 5.893 38.361 2.336 1.00 0.00 H +HETATM23591 O HOH B3609 -22.860 28.874 0.461 1.00 0.00 O +HETATM23592 H1 HOH B3609 -23.550 29.259 -0.079 1.00 0.00 H +HETATM23593 H2 HOH B3609 -22.367 28.317 -0.142 1.00 0.00 H +HETATM23594 O HOH B3610 -20.427 36.681 5.001 1.00 0.00 O +HETATM23595 H1 HOH B3610 -20.609 36.634 4.063 1.00 0.00 H +HETATM23596 H2 HOH B3610 -19.919 37.486 5.106 1.00 0.00 H +HETATM23597 O HOH B3611 -11.092 31.866 2.467 1.00 0.00 O +HETATM23598 H1 HOH B3611 -12.044 31.773 2.492 1.00 0.00 H +HETATM23599 H2 HOH B3611 -10.852 31.640 1.569 1.00 0.00 H +HETATM23600 O HOH B3612 -11.416 31.180 -6.781 1.00 0.00 O +HETATM23601 H1 HOH B3612 -10.886 31.620 -7.446 1.00 0.00 H +HETATM23602 H2 HOH B3612 -11.969 30.575 -7.276 1.00 0.00 H +HETATM23603 O HOH B3613 -20.931 15.995 -11.240 1.00 0.00 O +HETATM23604 H1 HOH B3613 -20.369 16.662 -11.635 1.00 0.00 H +HETATM23605 H2 HOH B3613 -20.396 15.613 -10.544 1.00 0.00 H +HETATM23606 O HOH B3614 -7.360 33.412 -13.046 1.00 0.00 O +HETATM23607 H1 HOH B3614 -6.905 34.182 -12.705 1.00 0.00 H +HETATM23608 H2 HOH B3614 -8.231 33.732 -13.282 1.00 0.00 H +HETATM23609 O HOH B3615 -17.177 32.289 14.968 1.00 0.00 O +HETATM23610 H1 HOH B3615 -17.764 32.179 14.220 1.00 0.00 H +HETATM23611 H2 HOH B3615 -16.298 32.214 14.595 1.00 0.00 H +HETATM23612 O HOH B3616 -6.113 22.412 -5.709 1.00 0.00 O +HETATM23613 H1 HOH B3616 -6.665 21.784 -6.175 1.00 0.00 H +HETATM23614 H2 HOH B3616 -6.713 22.864 -5.116 1.00 0.00 H +HETATM23615 O HOH B3617 -24.235 13.373 -7.308 1.00 0.00 O +HETATM23616 H1 HOH B3617 -24.380 12.459 -7.550 1.00 0.00 H +HETATM23617 H2 HOH B3617 -24.299 13.381 -6.353 1.00 0.00 H +HETATM23618 O HOH B3618 -9.032 30.667 14.989 1.00 0.00 O +HETATM23619 H1 HOH B3618 -9.664 31.343 14.747 1.00 0.00 H +HETATM23620 H2 HOH B3618 -8.192 30.998 14.669 1.00 0.00 H +HETATM23621 O HOH B3619 -15.676 14.750 13.074 1.00 0.00 O +HETATM23622 H1 HOH B3619 -15.806 14.649 14.017 1.00 0.00 H +HETATM23623 H2 HOH B3619 -16.405 15.301 12.788 1.00 0.00 H +HETATM23624 O HOH B3620 -19.317 10.814 14.472 1.00 0.00 O +HETATM23625 H1 HOH B3620 -19.135 11.623 13.995 1.00 0.00 H +HETATM23626 H2 HOH B3620 -19.448 10.157 13.788 1.00 0.00 H +HETATM23627 O HOH B3621 -11.756 31.863 11.382 1.00 0.00 O +HETATM23628 H1 HOH B3621 -11.659 31.584 12.293 1.00 0.00 H +HETATM23629 H2 HOH B3621 -11.232 31.237 10.882 1.00 0.00 H +HETATM23630 O HOH B3622 -19.624 36.244 -11.064 1.00 0.00 O +HETATM23631 H1 HOH B3622 -19.541 35.523 -10.440 1.00 0.00 H +HETATM23632 H2 HOH B3622 -20.444 36.675 -10.826 1.00 0.00 H +HETATM23633 O HOH B3623 -15.096 36.277 1.558 1.00 0.00 O +HETATM23634 H1 HOH B3623 -14.641 36.071 2.374 1.00 0.00 H +HETATM23635 H2 HOH B3623 -15.263 37.219 1.607 1.00 0.00 H +HETATM23636 O HOH B3624 -1.000 39.168 3.826 1.00 0.00 O +HETATM23637 H1 HOH B3624 -1.064 38.213 3.841 1.00 0.00 H +HETATM23638 H2 HOH B3624 -1.377 39.420 2.984 1.00 0.00 H +HETATM23639 O HOH B3625 -8.116 33.263 9.313 1.00 0.00 O +HETATM23640 H1 HOH B3625 -8.467 33.367 8.429 1.00 0.00 H +HETATM23641 H2 HOH B3625 -8.876 33.370 9.887 1.00 0.00 H +HETATM23642 O HOH B3626 -17.377 25.809 7.589 1.00 0.00 O +HETATM23643 H1 HOH B3626 -17.951 25.551 8.311 1.00 0.00 H +HETATM23644 H2 HOH B3626 -17.378 26.766 7.613 1.00 0.00 H +HETATM23645 O HOH B3627 -7.961 37.745 2.895 1.00 0.00 O +HETATM23646 H1 HOH B3627 -7.579 38.267 3.599 1.00 0.00 H +HETATM23647 H2 HOH B3627 -7.390 37.902 2.142 1.00 0.00 H +HETATM23648 O HOH B3628 -10.230 33.973 10.939 1.00 0.00 O +HETATM23649 H1 HOH B3628 -10.741 33.192 11.149 1.00 0.00 H +HETATM23650 H2 HOH B3628 -10.790 34.474 10.346 1.00 0.00 H +HETATM23651 O HOH B3629 -10.834 26.811 9.201 1.00 0.00 O +HETATM23652 H1 HOH B3629 -10.271 26.201 9.678 1.00 0.00 H +HETATM23653 H2 HOH B3629 -10.943 26.412 8.338 1.00 0.00 H +HETATM23654 O HOH B3630 -10.889 29.294 10.379 1.00 0.00 O +HETATM23655 H1 HOH B3630 -10.770 28.485 9.881 1.00 0.00 H +HETATM23656 H2 HOH B3630 -10.176 29.291 11.017 1.00 0.00 H +HETATM23657 O HOH B3631 -18.854 30.678 -12.511 1.00 0.00 O +HETATM23658 H1 HOH B3631 -19.759 30.717 -12.821 1.00 0.00 H +HETATM23659 H2 HOH B3631 -18.503 31.551 -12.685 1.00 0.00 H +HETATM23660 O HOH B3632 -20.452 33.547 14.759 1.00 0.00 O +HETATM23661 H1 HOH B3632 -20.597 32.611 14.619 1.00 0.00 H +HETATM23662 H2 HOH B3632 -19.765 33.587 15.424 1.00 0.00 H +HETATM23663 O HOH B3633 -3.272 37.011 13.133 1.00 0.00 O +HETATM23664 H1 HOH B3633 -3.620 37.153 12.253 1.00 0.00 H +HETATM23665 H2 HOH B3633 -3.022 37.884 13.436 1.00 0.00 H +HETATM23666 O HOH B3634 -9.674 35.598 6.498 1.00 0.00 O +HETATM23667 H1 HOH B3634 -9.544 35.608 5.549 1.00 0.00 H +HETATM23668 H2 HOH B3634 -9.735 34.670 6.722 1.00 0.00 H +HETATM23669 O HOH B3635 -12.714 39.302 11.978 1.00 0.00 O +HETATM23670 H1 HOH B3635 -12.852 40.090 12.504 1.00 0.00 H +HETATM23671 H2 HOH B3635 -11.778 39.119 12.061 1.00 0.00 H +HETATM23672 O HOH B3636 -18.745 35.346 8.922 1.00 0.00 O +HETATM23673 H1 HOH B3636 -18.237 35.741 8.213 1.00 0.00 H +HETATM23674 H2 HOH B3636 -19.105 34.545 8.542 1.00 0.00 H +HETATM23675 O HOH B3637 -15.912 12.368 11.784 1.00 0.00 O +HETATM23676 H1 HOH B3637 -16.280 11.626 12.263 1.00 0.00 H +HETATM23677 H2 HOH B3637 -15.903 13.083 12.420 1.00 0.00 H +HETATM23678 O HOH B3638 -20.802 30.787 14.786 1.00 0.00 O +HETATM23679 H1 HOH B3638 -21.676 30.674 14.413 1.00 0.00 H +HETATM23680 H2 HOH B3638 -20.208 30.475 14.105 1.00 0.00 H +HETATM23681 O HOH B3639 -12.674 29.893 16.628 1.00 0.00 O +HETATM23682 H1 HOH B3639 -13.562 29.713 16.319 1.00 0.00 H +HETATM23683 H2 HOH B3639 -12.363 29.055 16.968 1.00 0.00 H +HETATM23684 O HOH B3640 -13.735 30.889 2.603 1.00 0.00 O +HETATM23685 H1 HOH B3640 -13.321 30.140 3.031 1.00 0.00 H +HETATM23686 H2 HOH B3640 -13.483 30.810 1.683 1.00 0.00 H +HETATM23687 O HOH B3641 -16.571 27.421 13.821 1.00 0.00 O +HETATM23688 H1 HOH B3641 -16.421 27.907 14.632 1.00 0.00 H +HETATM23689 H2 HOH B3641 -15.701 27.127 13.552 1.00 0.00 H +HETATM23690 O HOH B3642 -9.678 37.415 16.309 1.00 0.00 O +HETATM23691 H1 HOH B3642 -10.576 37.175 16.536 1.00 0.00 H +HETATM23692 H2 HOH B3642 -9.769 38.007 15.562 1.00 0.00 H +HETATM23693 O HOH B3643 -9.770 38.618 10.365 1.00 0.00 O +HETATM23694 H1 HOH B3643 -9.223 38.177 11.016 1.00 0.00 H +HETATM23695 H2 HOH B3643 -9.723 39.544 10.600 1.00 0.00 H +HETATM23696 O HOH B3644 -16.360 35.427 15.964 1.00 0.00 O +HETATM23697 H1 HOH B3644 -17.025 35.812 16.535 1.00 0.00 H +HETATM23698 H2 HOH B3644 -16.803 35.310 15.124 1.00 0.00 H +HETATM23699 O HOH B3645 -7.136 35.654 11.085 1.00 0.00 O +HETATM23700 H1 HOH B3645 -6.380 35.571 10.504 1.00 0.00 H +HETATM23701 H2 HOH B3645 -7.728 34.954 10.810 1.00 0.00 H +HETATM23702 O HOH B3646 -7.989 34.842 3.378 1.00 0.00 O +HETATM23703 H1 HOH B3646 -8.391 34.793 2.511 1.00 0.00 H +HETATM23704 H2 HOH B3646 -7.678 35.744 3.448 1.00 0.00 H +HETATM23705 O HOH B3647 -24.474 35.506 9.810 1.00 0.00 O +HETATM23706 H1 HOH B3647 -24.587 34.710 10.329 1.00 0.00 H +HETATM23707 H2 HOH B3647 -23.534 35.546 9.633 1.00 0.00 H +HETATM23708 O HOH B3648 -15.639 35.100 -10.361 1.00 0.00 O +HETATM23709 H1 HOH B3648 -14.919 35.170 -10.987 1.00 0.00 H +HETATM23710 H2 HOH B3648 -16.079 35.949 -10.406 1.00 0.00 H +HETATM23711 O HOH B3649 -18.886 26.842 12.314 1.00 0.00 O +HETATM23712 H1 HOH B3649 -18.995 25.935 12.602 1.00 0.00 H +HETATM23713 H2 HOH B3649 -18.028 27.099 12.652 1.00 0.00 H +HETATM23714 O HOH B3650 -14.453 13.368 8.679 1.00 0.00 O +HETATM23715 H1 HOH B3650 -15.257 13.275 9.190 1.00 0.00 H +HETATM23716 H2 HOH B3650 -13.863 12.704 9.035 1.00 0.00 H +HETATM23717 O HOH B3651 -13.034 38.766 14.753 1.00 0.00 O +HETATM23718 H1 HOH B3651 -13.984 38.760 14.635 1.00 0.00 H +HETATM23719 H2 HOH B3651 -12.681 38.611 13.877 1.00 0.00 H +HETATM23720 O HOH B3652 -15.888 22.471 -0.370 1.00 0.00 O +HETATM23721 H1 HOH B3652 -15.614 23.025 -1.100 1.00 0.00 H +HETATM23722 H2 HOH B3652 -15.123 21.927 -0.181 1.00 0.00 H +HETATM23723 O HOH B3653 -19.503 31.820 -8.652 1.00 0.00 O +HETATM23724 H1 HOH B3653 -18.888 32.151 -9.307 1.00 0.00 H +HETATM23725 H2 HOH B3653 -18.984 31.749 -7.850 1.00 0.00 H +HETATM23726 O HOH B3654 -23.188 33.682 -10.863 1.00 0.00 O +HETATM23727 H1 HOH B3654 -22.668 33.186 -11.495 1.00 0.00 H +HETATM23728 H2 HOH B3654 -22.750 33.536 -10.025 1.00 0.00 H +HETATM23729 O HOH B3655 -23.096 30.735 9.181 1.00 0.00 O +HETATM23730 H1 HOH B3655 -22.846 30.067 8.543 1.00 0.00 H +HETATM23731 H2 HOH B3655 -22.410 31.399 9.115 1.00 0.00 H +HETATM23732 O HOH B3656 -16.959 36.016 6.912 1.00 0.00 O +HETATM23733 H1 HOH B3656 -16.947 36.463 6.066 1.00 0.00 H +HETATM23734 H2 HOH B3656 -16.130 36.261 7.324 1.00 0.00 H +HETATM23735 O HOH B3657 -13.527 12.005 14.984 1.00 0.00 O +HETATM23736 H1 HOH B3657 -14.407 11.806 14.664 1.00 0.00 H +HETATM23737 H2 HOH B3657 -13.651 12.224 15.907 1.00 0.00 H +HETATM23738 O HOH B3658 -12.211 30.908 14.027 1.00 0.00 O +HETATM23739 H1 HOH B3658 -13.018 31.403 13.883 1.00 0.00 H +HETATM23740 H2 HOH B3658 -11.933 31.154 14.909 1.00 0.00 H +HETATM23741 O HOH B3659 -2.726 35.672 6.103 1.00 0.00 O +HETATM23742 H1 HOH B3659 -2.488 35.303 5.253 1.00 0.00 H +HETATM23743 H2 HOH B3659 -3.234 34.981 6.530 1.00 0.00 H +HETATM23744 O HOH B3660 -22.462 35.857 13.293 1.00 0.00 O +HETATM23745 H1 HOH B3660 -23.342 36.195 13.131 1.00 0.00 H +HETATM23746 H2 HOH B3660 -22.562 35.281 14.051 1.00 0.00 H +HETATM23747 O HOH B3661 -12.265 38.151 9.007 1.00 0.00 O +HETATM23748 H1 HOH B3661 -11.509 38.162 9.594 1.00 0.00 H +HETATM23749 H2 HOH B3661 -12.458 39.075 8.847 1.00 0.00 H +HETATM23750 O HOH B3662 -17.467 39.473 11.257 1.00 0.00 O +HETATM23751 H1 HOH B3662 -16.967 38.939 11.874 1.00 0.00 H +HETATM23752 H2 HOH B3662 -16.835 39.714 10.580 1.00 0.00 H +HETATM23753 O HOH B3663 -8.493 11.918 8.554 1.00 0.00 O +HETATM23754 H1 HOH B3663 -8.857 11.770 9.427 1.00 0.00 H +HETATM23755 H2 HOH B3663 -7.589 11.610 8.616 1.00 0.00 H +HETATM23756 O HOH B3664 -15.477 31.485 6.712 1.00 0.00 O +HETATM23757 H1 HOH B3664 -16.141 31.405 6.027 1.00 0.00 H +HETATM23758 H2 HOH B3664 -15.386 30.599 7.063 1.00 0.00 H +HETATM23759 O HOH B3665 -11.307 11.368 6.855 1.00 0.00 O +HETATM23760 H1 HOH B3665 -10.407 11.418 7.178 1.00 0.00 H +HETATM23761 H2 HOH B3665 -11.432 10.445 6.635 1.00 0.00 H +HETATM23762 O HOH B3666 -16.119 11.081 14.998 1.00 0.00 O +HETATM23763 H1 HOH B3666 -16.776 11.222 15.680 1.00 0.00 H +HETATM23764 H2 HOH B3666 -16.183 10.147 14.794 1.00 0.00 H +HETATM23765 O HOH B3667 -14.236 31.828 10.021 1.00 0.00 O +HETATM23766 H1 HOH B3667 -14.076 32.313 9.211 1.00 0.00 H +HETATM23767 H2 HOH B3667 -13.376 31.763 10.436 1.00 0.00 H +HETATM23768 O HOH B3668 -5.885 17.842 -11.538 1.00 0.00 O +HETATM23769 H1 HOH B3668 -5.172 18.196 -11.007 1.00 0.00 H +HETATM23770 H2 HOH B3668 -6.321 18.614 -11.900 1.00 0.00 H +HETATM23771 O HOH B3669 -9.240 27.075 13.251 1.00 0.00 O +HETATM23772 H1 HOH B3669 -9.131 27.506 14.099 1.00 0.00 H +HETATM23773 H2 HOH B3669 -9.827 26.341 13.429 1.00 0.00 H +HETATM23774 O HOH B3670 -17.093 36.225 13.150 1.00 0.00 O +HETATM23775 H1 HOH B3670 -18.018 36.099 12.937 1.00 0.00 H +HETATM23776 H2 HOH B3670 -16.652 36.240 12.301 1.00 0.00 H +HETATM23777 O HOH B3671 -9.919 30.724 -9.367 1.00 0.00 O +HETATM23778 H1 HOH B3671 -10.004 30.581 -10.310 1.00 0.00 H +HETATM23779 H2 HOH B3671 -9.349 30.016 -9.068 1.00 0.00 H +HETATM23780 O HOH B3672 -17.232 37.361 4.539 1.00 0.00 O +HETATM23781 H1 HOH B3672 -17.543 37.090 3.675 1.00 0.00 H +HETATM23782 H2 HOH B3672 -17.831 38.060 4.801 1.00 0.00 H +HETATM23783 O HOH B3673 -8.574 38.537 -9.892 1.00 0.00 O +HETATM23784 H1 HOH B3673 -8.710 37.611 -10.092 1.00 0.00 H +HETATM23785 H2 HOH B3673 -9.242 38.994 -10.403 1.00 0.00 H +HETATM23786 O HOH B3674 -15.286 10.990 -11.970 1.00 0.00 O +HETATM23787 H1 HOH B3674 -15.970 10.320 -11.994 1.00 0.00 H +HETATM23788 H2 HOH B3674 -15.699 11.768 -12.343 1.00 0.00 H +HETATM23789 O HOH B3675 -16.339 38.982 -2.608 1.00 0.00 O +HETATM23790 H1 HOH B3675 -15.760 38.660 -1.918 1.00 0.00 H +HETATM23791 H2 HOH B3675 -16.861 39.663 -2.184 1.00 0.00 H +HETATM23792 O HOH B3676 -11.539 26.675 0.720 1.00 0.00 O +HETATM23793 H1 HOH B3676 -11.907 25.795 0.792 1.00 0.00 H +HETATM23794 H2 HOH B3676 -12.178 27.160 0.197 1.00 0.00 H +HETATM23795 O HOH B3677 -15.949 38.401 14.652 1.00 0.00 O +HETATM23796 H1 HOH B3677 -16.275 37.817 13.967 1.00 0.00 H +HETATM23797 H2 HOH B3677 -16.351 38.074 15.457 1.00 0.00 H +HETATM23798 O HOH B3678 -18.870 9.990 7.752 1.00 0.00 O +HETATM23799 H1 HOH B3678 -19.220 10.617 8.385 1.00 0.00 H +HETATM23800 H2 HOH B3678 -19.008 9.135 8.161 1.00 0.00 H +HETATM23801 O HOH B3679 -9.701 17.610 -7.790 1.00 0.00 O +HETATM23802 H1 HOH B3679 -9.009 17.489 -8.440 1.00 0.00 H +HETATM23803 H2 HOH B3679 -9.972 16.721 -7.561 1.00 0.00 H +HETATM23804 O HOH B3680 -12.129 16.160 -5.268 1.00 0.00 O +HETATM23805 H1 HOH B3680 -11.308 15.733 -5.511 1.00 0.00 H +HETATM23806 H2 HOH B3680 -12.795 15.716 -5.793 1.00 0.00 H +HETATM23807 O HOH B3681 -13.598 16.025 16.821 1.00 0.00 O +HETATM23808 H1 HOH B3681 -13.251 16.703 17.400 1.00 0.00 H +HETATM23809 H2 HOH B3681 -14.218 16.486 16.255 1.00 0.00 H +HETATM23810 O HOH B3682 -1.547 31.660 16.757 1.00 0.00 O +HETATM23811 H1 HOH B3682 -1.262 30.975 17.363 1.00 0.00 H +HETATM23812 H2 HOH B3682 -0.974 31.560 15.997 1.00 0.00 H +HETATM23813 O HOH B3683 -24.311 16.542 4.438 1.00 0.00 O +HETATM23814 H1 HOH B3683 -23.593 17.146 4.627 1.00 0.00 H +HETATM23815 H2 HOH B3683 -24.654 16.835 3.594 1.00 0.00 H +HETATM23816 O HOH B3684 -4.984 21.838 -11.437 1.00 0.00 O +HETATM23817 H1 HOH B3684 -5.927 21.933 -11.572 1.00 0.00 H +HETATM23818 H2 HOH B3684 -4.811 20.911 -11.604 1.00 0.00 H +HETATM23819 O HOH B3685 -8.502 16.831 -12.485 1.00 0.00 O +HETATM23820 H1 HOH B3685 -9.169 16.666 -11.818 1.00 0.00 H +HETATM23821 H2 HOH B3685 -7.915 17.471 -12.084 1.00 0.00 H +HETATM23822 O HOH B3686 -23.909 32.705 0.113 1.00 0.00 O +HETATM23823 H1 HOH B3686 -24.159 31.797 -0.057 1.00 0.00 H +HETATM23824 H2 HOH B3686 -23.012 32.650 0.442 1.00 0.00 H +HETATM23825 O HOH B3687 -5.906 33.618 -3.957 1.00 0.00 O +HETATM23826 H1 HOH B3687 -5.534 34.430 -4.299 1.00 0.00 H +HETATM23827 H2 HOH B3687 -5.457 32.925 -4.441 1.00 0.00 H +HETATM23828 O HOH B3688 -7.664 16.820 -9.259 1.00 0.00 O +HETATM23829 H1 HOH B3688 -7.175 17.329 -9.906 1.00 0.00 H +HETATM23830 H2 HOH B3688 -7.587 15.914 -9.559 1.00 0.00 H +HETATM23831 O HOH B3689 -18.756 13.730 4.817 1.00 0.00 O +HETATM23832 H1 HOH B3689 -18.242 13.229 5.449 1.00 0.00 H +HETATM23833 H2 HOH B3689 -19.262 13.070 4.342 1.00 0.00 H +HETATM23834 O HOH B3690 -13.864 16.949 7.769 1.00 0.00 O +HETATM23835 H1 HOH B3690 -13.024 16.607 7.461 1.00 0.00 H +HETATM23836 H2 HOH B3690 -13.743 17.069 8.711 1.00 0.00 H +HETATM23837 O HOH B3691 -18.941 18.739 0.201 1.00 0.00 O +HETATM23838 H1 HOH B3691 -19.827 18.658 0.553 1.00 0.00 H +HETATM23839 H2 HOH B3691 -18.965 19.537 -0.328 1.00 0.00 H +HETATM23840 O HOH B3692 -23.129 35.196 -2.056 1.00 0.00 O +HETATM23841 H1 HOH B3692 -22.488 34.613 -2.463 1.00 0.00 H +HETATM23842 H2 HOH B3692 -23.931 34.676 -2.008 1.00 0.00 H +HETATM23843 O HOH B3693 -23.813 13.251 -11.039 1.00 0.00 O +HETATM23844 H1 HOH B3693 -23.468 13.756 -11.775 1.00 0.00 H +HETATM23845 H2 HOH B3693 -24.752 13.184 -11.213 1.00 0.00 H +HETATM23846 O HOH B3694 1.081 32.815 -6.798 1.00 0.00 O +HETATM23847 H1 HOH B3694 1.792 32.406 -6.304 1.00 0.00 H +HETATM23848 H2 HOH B3694 1.454 32.979 -7.664 1.00 0.00 H +HETATM23849 O HOH B3695 -4.543 21.976 -8.305 1.00 0.00 O +HETATM23850 H1 HOH B3695 -4.084 22.136 -7.481 1.00 0.00 H +HETATM23851 H2 HOH B3695 -4.817 22.844 -8.600 1.00 0.00 H +HETATM23852 O HOH B3696 -22.676 24.377 -7.491 1.00 0.00 O +HETATM23853 H1 HOH B3696 -23.298 24.327 -8.218 1.00 0.00 H +HETATM23854 H2 HOH B3696 -22.610 23.478 -7.170 1.00 0.00 H +HETATM23855 O HOH B3697 -2.746 29.301 -11.942 1.00 0.00 O +HETATM23856 H1 HOH B3697 -1.968 28.897 -11.559 1.00 0.00 H +HETATM23857 H2 HOH B3697 -2.986 29.993 -11.326 1.00 0.00 H +HETATM23858 O HOH B3698 -0.188 14.244 16.130 1.00 0.00 O +HETATM23859 H1 HOH B3698 -0.452 14.836 15.426 1.00 0.00 H +HETATM23860 H2 HOH B3698 -0.937 14.232 16.727 1.00 0.00 H +HETATM23861 O HOH B3699 -24.198 21.647 -1.539 1.00 0.00 O +HETATM23862 H1 HOH B3699 -23.931 21.419 -0.649 1.00 0.00 H +HETATM23863 H2 HOH B3699 -23.472 22.167 -1.882 1.00 0.00 H +HETATM23864 O HOH B3700 -7.718 19.383 -6.045 1.00 0.00 O +HETATM23865 H1 HOH B3700 -8.086 18.916 -6.796 1.00 0.00 H +HETATM23866 H2 HOH B3700 -6.814 19.075 -5.990 1.00 0.00 H +HETATM23867 O HOH B3701 -6.029 35.561 -7.102 1.00 0.00 O +HETATM23868 H1 HOH B3701 -5.506 34.814 -7.394 1.00 0.00 H +HETATM23869 H2 HOH B3701 -6.775 35.580 -7.701 1.00 0.00 H +HETATM23870 O HOH B3702 -19.579 35.627 -7.897 1.00 0.00 O +HETATM23871 H1 HOH B3702 -20.019 36.451 -7.685 1.00 0.00 H +HETATM23872 H2 HOH B3702 -20.292 35.009 -8.057 1.00 0.00 H +HETATM23873 O HOH B3703 -1.130 32.980 -2.653 1.00 0.00 O +HETATM23874 H1 HOH B3703 -1.401 33.539 -3.382 1.00 0.00 H +HETATM23875 H2 HOH B3703 -1.821 32.321 -2.588 1.00 0.00 H +HETATM23876 O HOH B3704 1.366 36.328 2.855 1.00 0.00 O +HETATM23877 H1 HOH B3704 1.168 35.433 2.581 1.00 0.00 H +HETATM23878 H2 HOH B3704 0.514 36.707 3.071 1.00 0.00 H +HETATM23879 O HOH B3705 -24.341 16.149 -5.856 1.00 0.00 O +HETATM23880 H1 HOH B3705 -24.919 15.708 -6.480 1.00 0.00 H +HETATM23881 H2 HOH B3705 -23.663 16.551 -6.400 1.00 0.00 H +HETATM23882 O HOH B3706 -18.961 11.453 0.956 1.00 0.00 O +HETATM23883 H1 HOH B3706 -18.019 11.360 0.809 1.00 0.00 H +HETATM23884 H2 HOH B3706 -19.252 12.059 0.275 1.00 0.00 H +HETATM23885 O HOH B3707 -12.331 13.603 -12.836 1.00 0.00 O +HETATM23886 H1 HOH B3707 -12.923 14.326 -13.043 1.00 0.00 H +HETATM23887 H2 HOH B3707 -11.656 13.644 -13.514 1.00 0.00 H +HETATM23888 O HOH B3708 -15.822 14.213 6.283 1.00 0.00 O +HETATM23889 H1 HOH B3708 -15.215 13.910 6.959 1.00 0.00 H +HETATM23890 H2 HOH B3708 -16.557 13.601 6.330 1.00 0.00 H +HETATM23891 O HOH B3709 -20.187 29.075 2.417 1.00 0.00 O +HETATM23892 H1 HOH B3709 -21.097 29.273 2.196 1.00 0.00 H +HETATM23893 H2 HOH B3709 -20.135 29.207 3.363 1.00 0.00 H +HETATM23894 O HOH B3710 -21.676 13.904 8.726 1.00 0.00 O +HETATM23895 H1 HOH B3710 -22.066 13.401 8.011 1.00 0.00 H +HETATM23896 H2 HOH B3710 -21.372 14.712 8.311 1.00 0.00 H +HETATM23897 O HOH B3711 -1.400 39.585 -6.465 1.00 0.00 O +HETATM23898 H1 HOH B3711 -2.054 39.922 -5.853 1.00 0.00 H +HETATM23899 H2 HOH B3711 -0.728 39.193 -5.906 1.00 0.00 H +HETATM23900 O HOH B3712 -12.232 17.270 -0.923 1.00 0.00 O +HETATM23901 H1 HOH B3712 -11.292 17.245 -1.102 1.00 0.00 H +HETATM23902 H2 HOH B3712 -12.405 16.464 -0.437 1.00 0.00 H +HETATM23903 O HOH B3713 -21.735 18.741 -4.511 1.00 0.00 O +HETATM23904 H1 HOH B3713 -21.312 18.943 -3.676 1.00 0.00 H +HETATM23905 H2 HOH B3713 -22.601 19.142 -4.444 1.00 0.00 H +HETATM23906 O HOH B3714 -22.405 18.066 5.282 1.00 0.00 O +HETATM23907 H1 HOH B3714 -21.554 18.470 5.450 1.00 0.00 H +HETATM23908 H2 HOH B3714 -22.963 18.376 5.995 1.00 0.00 H +HETATM23909 O HOH B3715 -18.306 13.319 -9.810 1.00 0.00 O +HETATM23910 H1 HOH B3715 -18.659 14.183 -9.596 1.00 0.00 H +HETATM23911 H2 HOH B3715 -18.996 12.900 -10.325 1.00 0.00 H +HETATM23912 O HOH B3716 -7.524 39.476 -2.525 1.00 0.00 O +HETATM23913 H1 HOH B3716 -8.051 38.890 -1.982 1.00 0.00 H +HETATM23914 H2 HOH B3716 -8.093 39.699 -3.261 1.00 0.00 H +HETATM23915 O HOH B3717 -18.485 20.095 -7.781 1.00 0.00 O +HETATM23916 H1 HOH B3717 -18.736 20.651 -7.043 1.00 0.00 H +HETATM23917 H2 HOH B3717 -18.499 20.680 -8.538 1.00 0.00 H +HETATM23918 O HOH B3718 -2.321 37.662 8.233 1.00 0.00 O +HETATM23919 H1 HOH B3718 -2.080 37.127 7.477 1.00 0.00 H +HETATM23920 H2 HOH B3718 -1.964 38.529 8.037 1.00 0.00 H +HETATM23921 O HOH B3719 1.633 38.265 7.432 1.00 0.00 O +HETATM23922 H1 HOH B3719 1.016 37.683 6.987 1.00 0.00 H +HETATM23923 H2 HOH B3719 1.307 39.146 7.247 1.00 0.00 H +HETATM23924 O HOH B3720 -8.420 25.759 -12.470 1.00 0.00 O +HETATM23925 H1 HOH B3720 -9.302 25.421 -12.317 1.00 0.00 H +HETATM23926 H2 HOH B3720 -7.981 25.067 -12.965 1.00 0.00 H +HETATM23927 O HOH B3721 -3.905 37.412 3.357 1.00 0.00 O +HETATM23928 H1 HOH B3721 -4.357 38.222 3.595 1.00 0.00 H +HETATM23929 H2 HOH B3721 -4.459 36.715 3.707 1.00 0.00 H +HETATM23930 O HOH B3722 -7.192 34.300 -1.551 1.00 0.00 O +HETATM23931 H1 HOH B3722 -7.238 33.906 -2.422 1.00 0.00 H +HETATM23932 H2 HOH B3722 -6.495 34.953 -1.619 1.00 0.00 H +HETATM23933 O HOH B3723 0.059 18.047 -12.979 1.00 0.00 O +HETATM23934 H1 HOH B3723 0.628 18.647 -13.461 1.00 0.00 H +HETATM23935 H2 HOH B3723 0.578 17.783 -12.219 1.00 0.00 H +HETATM23936 O HOH B3724 -20.273 27.048 7.759 1.00 0.00 O +HETATM23937 H1 HOH B3724 -20.814 27.444 7.076 1.00 0.00 H +HETATM23938 H2 HOH B3724 -19.587 27.695 7.927 1.00 0.00 H +HETATM23939 O HOH B3725 -1.331 35.513 -5.397 1.00 0.00 O +HETATM23940 H1 HOH B3725 -2.155 35.929 -5.650 1.00 0.00 H +HETATM23941 H2 HOH B3725 -1.313 34.694 -5.892 1.00 0.00 H +HETATM23942 O HOH B3726 -23.117 16.625 1.018 1.00 0.00 O +HETATM23943 H1 HOH B3726 -24.005 16.552 1.365 1.00 0.00 H +HETATM23944 H2 HOH B3726 -22.824 17.495 1.288 1.00 0.00 H +HETATM23945 O HOH B3727 -23.168 28.146 -4.986 1.00 0.00 O +HETATM23946 H1 HOH B3727 -22.585 28.274 -4.237 1.00 0.00 H +HETATM23947 H2 HOH B3727 -23.958 27.756 -4.612 1.00 0.00 H +HETATM23948 O HOH B3728 -13.521 27.857 7.419 1.00 0.00 O +HETATM23949 H1 HOH B3728 -12.855 27.691 6.752 1.00 0.00 H +HETATM23950 H2 HOH B3728 -13.679 27.002 7.819 1.00 0.00 H +HETATM23951 O HOH B3729 2.740 37.670 1.155 1.00 0.00 O +HETATM23952 H1 HOH B3729 2.258 37.163 1.808 1.00 0.00 H +HETATM23953 H2 HOH B3729 3.638 37.695 1.485 1.00 0.00 H +HETATM23954 O HOH B3730 -19.203 24.333 3.233 1.00 0.00 O +HETATM23955 H1 HOH B3730 -18.531 24.251 3.909 1.00 0.00 H +HETATM23956 H2 HOH B3730 -19.952 24.722 3.684 1.00 0.00 H +HETATM23957 O HOH B3731 -19.966 20.684 -12.097 1.00 0.00 O +HETATM23958 H1 HOH B3731 -20.672 21.257 -11.798 1.00 0.00 H +HETATM23959 H2 HOH B3731 -19.248 20.848 -11.485 1.00 0.00 H +HETATM23960 O HOH B3732 -6.423 26.989 -1.849 1.00 0.00 O +HETATM23961 H1 HOH B3732 -6.466 26.053 -2.046 1.00 0.00 H +HETATM23962 H2 HOH B3732 -5.554 27.112 -1.465 1.00 0.00 H +HETATM23963 O HOH B3733 -7.586 28.235 -11.464 1.00 0.00 O +HETATM23964 H1 HOH B3733 -7.650 27.344 -11.808 1.00 0.00 H +HETATM23965 H2 HOH B3733 -6.959 28.670 -12.041 1.00 0.00 H +HETATM23966 O HOH B3734 -15.858 28.739 -8.451 1.00 0.00 O +HETATM23967 H1 HOH B3734 -15.927 27.809 -8.235 1.00 0.00 H +HETATM23968 H2 HOH B3734 -16.498 28.871 -9.150 1.00 0.00 H +HETATM23969 O HOH B3735 -23.457 22.012 -9.632 1.00 0.00 O +HETATM23970 H1 HOH B3735 -23.605 22.674 -10.307 1.00 0.00 H +HETATM23971 H2 HOH B3735 -24.127 21.348 -9.796 1.00 0.00 H +HETATM23972 O HOH B3736 -5.975 11.581 -8.638 1.00 0.00 O +HETATM23973 H1 HOH B3736 -6.200 10.846 -8.068 1.00 0.00 H +HETATM23974 H2 HOH B3736 -5.019 11.621 -8.611 1.00 0.00 H +HETATM23975 O HOH B3737 -23.393 21.598 -6.679 1.00 0.00 O +HETATM23976 H1 HOH B3737 -23.566 21.383 -7.596 1.00 0.00 H +HETATM23977 H2 HOH B3737 -23.534 20.776 -6.209 1.00 0.00 H +HETATM23978 O HOH B3738 -4.942 38.832 -12.276 1.00 0.00 O +HETATM23979 H1 HOH B3738 -3.985 38.824 -12.282 1.00 0.00 H +HETATM23980 H2 HOH B3738 -5.182 38.312 -11.509 1.00 0.00 H +HETATM23981 O HOH B3739 -16.449 10.743 -6.084 1.00 0.00 O +HETATM23982 H1 HOH B3739 -15.986 11.218 -5.394 1.00 0.00 H +HETATM23983 H2 HOH B3739 -16.760 11.426 -6.678 1.00 0.00 H +HETATM23984 O HOH B3740 1.040 30.629 -11.613 1.00 0.00 O +HETATM23985 H1 HOH B3740 1.128 30.814 -12.548 1.00 0.00 H +HETATM23986 H2 HOH B3740 1.852 30.179 -11.380 1.00 0.00 H +HETATM23987 O HOH B3741 -10.666 10.622 15.649 1.00 0.00 O +HETATM23988 H1 HOH B3741 -11.563 10.489 15.954 1.00 0.00 H +HETATM23989 H2 HOH B3741 -10.127 10.506 16.432 1.00 0.00 H +HETATM23990 O HOH B3742 -21.769 26.199 14.460 1.00 0.00 O +HETATM23991 H1 HOH B3742 -22.003 25.856 13.598 1.00 0.00 H +HETATM23992 H2 HOH B3742 -20.837 25.999 14.553 1.00 0.00 H +HETATM23993 O HOH B3743 -23.396 23.737 13.651 1.00 0.00 O +HETATM23994 H1 HOH B3743 -23.094 23.824 14.555 1.00 0.00 H +HETATM23995 H2 HOH B3743 -22.628 23.429 13.170 1.00 0.00 H +HETATM23996 O HOH B3744 -2.608 23.175 -10.761 1.00 0.00 O +HETATM23997 H1 HOH B3744 -2.598 23.521 -11.653 1.00 0.00 H +HETATM23998 H2 HOH B3744 -3.416 22.664 -10.711 1.00 0.00 H +HETATM23999 O HOH B3745 -23.689 14.295 13.435 1.00 0.00 O +HETATM24000 H1 HOH B3745 -23.550 14.149 12.500 1.00 0.00 H +HETATM24001 H2 HOH B3745 -23.495 15.223 13.565 1.00 0.00 H +HETATM24002 O HOH B3746 -21.455 20.070 9.775 1.00 0.00 O +HETATM24003 H1 HOH B3746 -22.046 20.638 9.280 1.00 0.00 H +HETATM24004 H2 HOH B3746 -20.872 20.674 10.235 1.00 0.00 H +HETATM24005 O HOH B3747 -21.723 16.886 10.185 1.00 0.00 O +HETATM24006 H1 HOH B3747 -21.456 17.698 9.753 1.00 0.00 H +HETATM24007 H2 HOH B3747 -22.268 16.438 9.537 1.00 0.00 H +HETATM24008 O HOH B3748 -1.939 34.285 -12.326 1.00 0.00 O +HETATM24009 H1 HOH B3748 -2.715 34.213 -11.770 1.00 0.00 H +HETATM24010 H2 HOH B3748 -1.866 33.429 -12.748 1.00 0.00 H +HETATM24011 O HOH B3749 -21.137 28.512 11.646 1.00 0.00 O +HETATM24012 H1 HOH B3749 -21.762 27.788 11.670 1.00 0.00 H +HETATM24013 H2 HOH B3749 -20.289 28.105 11.823 1.00 0.00 H +HETATM24014 O HOH B3750 -19.189 25.059 15.586 1.00 0.00 O +HETATM24015 H1 HOH B3750 -19.122 24.460 14.843 1.00 0.00 H +HETATM24016 H2 HOH B3750 -18.281 25.231 15.837 1.00 0.00 H +HETATM24017 O HOH B3751 -4.815 29.073 -8.353 1.00 0.00 O +HETATM24018 H1 HOH B3751 -4.544 28.315 -8.870 1.00 0.00 H +HETATM24019 H2 HOH B3751 -4.800 29.803 -8.972 1.00 0.00 H +HETATM24020 O HOH B3752 -1.317 36.636 2.811 1.00 0.00 O +HETATM24021 H1 HOH B3752 -2.254 36.634 3.005 1.00 0.00 H +HETATM24022 H2 HOH B3752 -1.194 35.896 2.216 1.00 0.00 H +HETATM24023 O HOH B3753 -22.658 14.562 -8.918 1.00 0.00 O +HETATM24024 H1 HOH B3753 -22.979 14.145 -9.718 1.00 0.00 H +HETATM24025 H2 HOH B3753 -23.286 14.303 -8.244 1.00 0.00 H +HETATM24026 O HOH B3754 3.037 37.858 15.213 1.00 0.00 O +HETATM24027 H1 HOH B3754 2.494 38.389 15.797 1.00 0.00 H +HETATM24028 H2 HOH B3754 3.697 38.467 14.881 1.00 0.00 H +HETATM24029 O HOH B3755 -18.210 31.345 12.234 1.00 0.00 O +HETATM24030 H1 HOH B3755 -17.749 32.123 11.921 1.00 0.00 H +HETATM24031 H2 HOH B3755 -17.571 30.637 12.148 1.00 0.00 H +HETATM24032 O HOH B3756 -0.196 28.323 -11.379 1.00 0.00 O +HETATM24033 H1 HOH B3756 0.162 29.188 -11.580 1.00 0.00 H +HETATM24034 H2 HOH B3756 0.456 27.921 -10.804 1.00 0.00 H +HETATM24035 O HOH B3757 -21.855 13.605 15.849 1.00 0.00 O +HETATM24036 H1 HOH B3757 -22.032 14.544 15.892 1.00 0.00 H +HETATM24037 H2 HOH B3757 -22.367 13.297 15.101 1.00 0.00 H +HETATM24038 O HOH B3758 -14.482 21.620 4.034 1.00 0.00 O +HETATM24039 H1 HOH B3758 -14.171 21.038 4.727 1.00 0.00 H +HETATM24040 H2 HOH B3758 -14.249 21.170 3.221 1.00 0.00 H +HETATM24041 O HOH B3759 -22.118 25.776 11.567 1.00 0.00 O +HETATM24042 H1 HOH B3759 -22.879 25.283 11.262 1.00 0.00 H +HETATM24043 H2 HOH B3759 -21.365 25.266 11.268 1.00 0.00 H +HETATM24044 O HOH B3760 -3.712 30.468 15.408 1.00 0.00 O +HETATM24045 H1 HOH B3760 -3.565 30.747 16.311 1.00 0.00 H +HETATM24046 H2 HOH B3760 -3.807 31.284 14.916 1.00 0.00 H +HETATM24047 O HOH B3761 -24.251 16.988 11.891 1.00 0.00 O +HETATM24048 H1 HOH B3761 -23.371 17.122 11.537 1.00 0.00 H +HETATM24049 H2 HOH B3761 -24.694 17.826 11.756 1.00 0.00 H +HETATM24050 O HOH B3762 -19.094 21.370 -5.597 1.00 0.00 O +HETATM24051 H1 HOH B3762 -19.527 20.737 -5.023 1.00 0.00 H +HETATM24052 H2 HOH B3762 -18.797 22.063 -5.008 1.00 0.00 H +HETATM24053 O HOH B3763 -18.320 15.853 -0.155 1.00 0.00 O +HETATM24054 H1 HOH B3763 -17.610 15.740 -0.787 1.00 0.00 H +HETATM24055 H2 HOH B3763 -18.392 16.800 -0.041 1.00 0.00 H +HETATM24056 O HOH B3764 -23.863 19.580 0.753 1.00 0.00 O +HETATM24057 H1 HOH B3764 -24.545 19.595 1.425 1.00 0.00 H +HETATM24058 H2 HOH B3764 -24.147 18.903 0.138 1.00 0.00 H +HETATM24059 O HOH B3765 -3.021 33.398 14.010 1.00 0.00 O +HETATM24060 H1 HOH B3765 -2.320 33.952 13.666 1.00 0.00 H +HETATM24061 H2 HOH B3765 -3.552 33.987 14.545 1.00 0.00 H +HETATM24062 O HOH B3766 -21.235 25.723 4.297 1.00 0.00 O +HETATM24063 H1 HOH B3766 -21.084 26.550 4.754 1.00 0.00 H +HETATM24064 H2 HOH B3766 -22.048 25.862 3.811 1.00 0.00 H +HETATM24065 O HOH B3767 -24.498 19.042 14.305 1.00 0.00 O +HETATM24066 H1 HOH B3767 -23.932 19.311 13.581 1.00 0.00 H +HETATM24067 H2 HOH B3767 -23.919 18.563 14.898 1.00 0.00 H +HETATM24068 O HOH B3768 -10.630 16.267 2.494 1.00 0.00 O +HETATM24069 H1 HOH B3768 -10.127 16.662 1.782 1.00 0.00 H +HETATM24070 H2 HOH B3768 -10.944 17.012 3.007 1.00 0.00 H +HETATM24071 O HOH B3769 -20.458 24.130 6.951 1.00 0.00 O +HETATM24072 H1 HOH B3769 -21.048 24.860 7.136 1.00 0.00 H +HETATM24073 H2 HOH B3769 -20.502 24.021 6.001 1.00 0.00 H +HETATM24074 O HOH B3770 -18.911 24.131 12.992 1.00 0.00 O +HETATM24075 H1 HOH B3770 -19.521 23.496 12.615 1.00 0.00 H +HETATM24076 H2 HOH B3770 -18.104 23.636 13.129 1.00 0.00 H +HETATM24077 O HOH B3771 -18.196 13.460 10.716 1.00 0.00 O +HETATM24078 H1 HOH B3771 -17.340 13.248 11.089 1.00 0.00 H +HETATM24079 H2 HOH B3771 -18.745 13.659 11.474 1.00 0.00 H +HETATM24080 O HOH B3772 -23.721 23.938 10.380 1.00 0.00 O +HETATM24081 H1 HOH B3772 -24.660 23.762 10.436 1.00 0.00 H +HETATM24082 H2 HOH B3772 -23.391 23.285 9.763 1.00 0.00 H +HETATM24083 O HOH B3773 -22.318 22.319 8.527 1.00 0.00 O +HETATM24084 H1 HOH B3773 -21.594 22.863 8.218 1.00 0.00 H +HETATM24085 H2 HOH B3773 -23.053 22.553 7.961 1.00 0.00 H +HETATM24086 O HOH B3774 -19.733 18.020 -12.784 1.00 0.00 O +HETATM24087 H1 HOH B3774 -19.822 18.956 -12.605 1.00 0.00 H +HETATM24088 H2 HOH B3774 -18.792 17.854 -12.729 1.00 0.00 H +HETATM24089 O HOH B3775 -20.793 15.108 1.578 1.00 0.00 O +HETATM24090 H1 HOH B3775 -20.085 15.561 1.119 1.00 0.00 H +HETATM24091 H2 HOH B3775 -21.525 15.725 1.559 1.00 0.00 H +HETATM24092 O HOH B3776 -21.938 39.262 8.177 1.00 0.00 O +HETATM24093 H1 HOH B3776 -22.605 38.577 8.159 1.00 0.00 H +HETATM24094 H2 HOH B3776 -22.228 39.897 7.522 1.00 0.00 H +HETATM24095 O HOH B3777 -22.662 14.373 4.217 1.00 0.00 O +HETATM24096 H1 HOH B3777 -23.104 13.927 3.494 1.00 0.00 H +HETATM24097 H2 HOH B3777 -23.291 15.031 4.513 1.00 0.00 H +HETATM24098 O HOH B3778 -20.586 12.953 -7.604 1.00 0.00 O +HETATM24099 H1 HOH B3778 -19.632 13.030 -7.571 1.00 0.00 H +HETATM24100 H2 HOH B3778 -20.869 13.698 -8.134 1.00 0.00 H +HETATM24101 O HOH B3779 -5.856 35.515 -12.428 1.00 0.00 O +HETATM24102 H1 HOH B3779 -5.759 36.417 -12.122 1.00 0.00 H +HETATM24103 H2 HOH B3779 -5.175 35.414 -13.094 1.00 0.00 H +HETATM24104 O HOH B3780 -1.825 25.391 -8.857 1.00 0.00 O +HETATM24105 H1 HOH B3780 -2.483 25.902 -9.329 1.00 0.00 H +HETATM24106 H2 HOH B3780 -1.882 24.515 -9.238 1.00 0.00 H +HETATM24107 O HOH B3781 0.206 35.998 6.623 1.00 0.00 O +HETATM24108 H1 HOH B3781 0.940 35.548 6.204 1.00 0.00 H +HETATM24109 H2 HOH B3781 -0.570 35.657 6.177 1.00 0.00 H +HETATM24110 O HOH B3782 -2.401 39.545 -8.855 1.00 0.00 O +HETATM24111 H1 HOH B3782 -2.880 40.367 -8.759 1.00 0.00 H +HETATM24112 H2 HOH B3782 -2.079 39.350 -7.975 1.00 0.00 H +HETATM24113 O HOH B3783 -4.594 33.812 0.415 1.00 0.00 O +HETATM24114 H1 HOH B3783 -4.094 33.955 -0.389 1.00 0.00 H +HETATM24115 H2 HOH B3783 -3.992 33.341 0.991 1.00 0.00 H +HETATM24116 O HOH B3784 -8.135 12.407 -6.109 1.00 0.00 O +HETATM24117 H1 HOH B3784 -7.874 11.531 -6.392 1.00 0.00 H +HETATM24118 H2 HOH B3784 -7.315 12.834 -5.863 1.00 0.00 H +HETATM24119 O HOH B3785 -4.043 33.922 -10.321 1.00 0.00 O +HETATM24120 H1 HOH B3785 -4.767 34.411 -10.710 1.00 0.00 H +HETATM24121 H2 HOH B3785 -4.122 34.084 -9.381 1.00 0.00 H +HETATM24122 O HOH B3786 -3.258 11.925 -8.406 1.00 0.00 O +HETATM24123 H1 HOH B3786 -3.261 12.474 -7.621 1.00 0.00 H +HETATM24124 H2 HOH B3786 -2.811 12.454 -9.067 1.00 0.00 H +HETATM24125 O HOH B3787 -7.763 27.905 0.210 1.00 0.00 O +HETATM24126 H1 HOH B3787 -7.643 27.315 -0.534 1.00 0.00 H +HETATM24127 H2 HOH B3787 -6.925 28.358 0.294 1.00 0.00 H +HETATM24128 O HOH B3788 -23.339 35.418 0.826 1.00 0.00 O +HETATM24129 H1 HOH B3788 -24.163 35.054 1.148 1.00 0.00 H +HETATM24130 H2 HOH B3788 -23.141 34.906 0.042 1.00 0.00 H +HETATM24131 O HOH B3789 -22.438 39.502 5.497 1.00 0.00 O +HETATM24132 H1 HOH B3789 -22.125 38.598 5.510 1.00 0.00 H +HETATM24133 H2 HOH B3789 -22.861 39.597 4.643 1.00 0.00 H +HETATM24134 O HOH B3790 -23.216 28.275 6.895 1.00 0.00 O +HETATM24135 H1 HOH B3790 -24.101 28.595 6.721 1.00 0.00 H +HETATM24136 H2 HOH B3790 -23.337 27.360 7.150 1.00 0.00 H +HETATM24137 O HOH B3791 -22.292 38.148 -9.637 1.00 0.00 O +HETATM24138 H1 HOH B3791 -22.724 38.589 -10.368 1.00 0.00 H +HETATM24139 H2 HOH B3791 -21.905 38.858 -9.124 1.00 0.00 H +HETATM24140 O HOH B3792 -6.913 29.429 -6.212 1.00 0.00 O +HETATM24141 H1 HOH B3792 -7.801 29.084 -6.118 1.00 0.00 H +HETATM24142 H2 HOH B3792 -6.651 29.178 -7.098 1.00 0.00 H +HETATM24143 O HOH B3793 1.130 35.169 15.641 1.00 0.00 O +HETATM24144 H1 HOH B3793 1.978 34.730 15.565 1.00 0.00 H +HETATM24145 H2 HOH B3793 0.672 34.947 14.830 1.00 0.00 H +HETATM24146 O HOH B3794 -4.440 33.361 -7.693 1.00 0.00 O +HETATM24147 H1 HOH B3794 -4.913 32.529 -7.676 1.00 0.00 H +HETATM24148 H2 HOH B3794 -3.526 33.120 -7.542 1.00 0.00 H +HETATM24149 O HOH B3795 -2.846 36.838 -9.211 1.00 0.00 O +HETATM24150 H1 HOH B3795 -2.539 36.517 -10.059 1.00 0.00 H +HETATM24151 H2 HOH B3795 -2.571 37.755 -9.188 1.00 0.00 H +HETATM24152 O HOH B3796 -1.806 32.997 -6.896 1.00 0.00 O +HETATM24153 H1 HOH B3796 -1.858 32.213 -6.349 1.00 0.00 H +HETATM24154 H2 HOH B3796 -0.888 33.044 -7.163 1.00 0.00 H +HETATM24155 O HOH B3797 -21.636 33.056 8.559 1.00 0.00 O +HETATM24156 H1 HOH B3797 -21.483 33.425 7.690 1.00 0.00 H +HETATM24157 H2 HOH B3797 -21.825 33.814 9.112 1.00 0.00 H +HETATM24158 O HOH B3798 -21.319 36.582 2.427 1.00 0.00 O +HETATM24159 H1 HOH B3798 -21.960 36.108 1.898 1.00 0.00 H +HETATM24160 H2 HOH B3798 -21.256 37.443 2.014 1.00 0.00 H +HETATM24161 O HOH B3799 -0.260 31.640 -9.410 1.00 0.00 O +HETATM24162 H1 HOH B3799 0.385 32.263 -9.076 1.00 0.00 H +HETATM24163 H2 HOH B3799 0.065 31.399 -10.277 1.00 0.00 H +HETATM24164 O HOH B3800 -23.164 34.193 15.831 1.00 0.00 O +HETATM24165 H1 HOH B3800 -23.620 33.403 16.120 1.00 0.00 H +HETATM24166 H2 HOH B3800 -22.253 33.919 15.723 1.00 0.00 H +HETATM24167 O HOH B3801 -2.875 27.491 -4.154 1.00 0.00 O +HETATM24168 H1 HOH B3801 -3.685 27.779 -3.733 1.00 0.00 H +HETATM24169 H2 HOH B3801 -3.165 26.984 -4.912 1.00 0.00 H +HETATM24170 O HOH B3802 -3.063 31.112 -2.238 1.00 0.00 O +HETATM24171 H1 HOH B3802 -4.000 31.195 -2.061 1.00 0.00 H +HETATM24172 H2 HOH B3802 -3.016 30.736 -3.117 1.00 0.00 H +HETATM24173 O HOH B3803 -4.431 35.777 15.235 1.00 0.00 O +HETATM24174 H1 HOH B3803 -5.317 36.133 15.172 1.00 0.00 H +HETATM24175 H2 HOH B3803 -3.990 36.089 14.445 1.00 0.00 H +HETATM24176 O HOH B3804 -4.659 31.354 -5.554 1.00 0.00 O +HETATM24177 H1 HOH B3804 -5.254 30.686 -5.895 1.00 0.00 H +HETATM24178 H2 HOH B3804 -3.861 30.874 -5.335 1.00 0.00 H +HETATM24179 O HOH B3805 2.782 35.037 5.716 1.00 0.00 O +HETATM24180 H1 HOH B3805 2.859 34.405 5.002 1.00 0.00 H +HETATM24181 H2 HOH B3805 3.571 35.574 5.648 1.00 0.00 H +HETATM24182 O HOH B3806 -7.347 32.524 4.524 1.00 0.00 O +HETATM24183 H1 HOH B3806 -7.491 31.829 3.881 1.00 0.00 H +HETATM24184 H2 HOH B3806 -7.596 33.328 4.069 1.00 0.00 H +HETATM24185 O HOH B3807 -12.577 13.995 2.321 1.00 0.00 O +HETATM24186 H1 HOH B3807 -13.314 14.201 2.897 1.00 0.00 H +HETATM24187 H2 HOH B3807 -11.875 14.576 2.613 1.00 0.00 H +HETATM24188 O HOH B3808 0.256 39.527 -9.880 1.00 0.00 O +HETATM24189 H1 HOH B3808 -0.691 39.414 -9.804 1.00 0.00 H +HETATM24190 H2 HOH B3808 0.610 39.118 -9.090 1.00 0.00 H +HETATM24191 O HOH B3809 -0.217 38.283 -4.474 1.00 0.00 O +HETATM24192 H1 HOH B3809 0.615 37.810 -4.459 1.00 0.00 H +HETATM24193 H2 HOH B3809 -0.848 37.670 -4.097 1.00 0.00 H +HETATM24194 O HOH B3810 3.258 38.157 -5.559 1.00 0.00 O +HETATM24195 H1 HOH B3810 3.195 37.205 -5.640 1.00 0.00 H +HETATM24196 H2 HOH B3810 3.183 38.322 -4.619 1.00 0.00 H +HETATM24197 O HOH B3811 -6.270 39.148 0.704 1.00 0.00 O +HETATM24198 H1 HOH B3811 -5.547 39.771 0.772 1.00 0.00 H +HETATM24199 H2 HOH B3811 -5.851 38.317 0.482 1.00 0.00 H +HETATM24200 O HOH B3812 -23.489 25.707 7.851 1.00 0.00 O +HETATM24201 H1 HOH B3812 -23.352 25.461 8.766 1.00 0.00 H +HETATM24202 H2 HOH B3812 -24.329 25.310 7.619 1.00 0.00 H +HETATM24203 O HOH B3813 5.340 36.849 5.007 1.00 0.00 O +HETATM24204 H1 HOH B3813 5.179 37.313 4.185 1.00 0.00 H +HETATM24205 H2 HOH B3813 4.892 37.373 5.670 1.00 0.00 H +HETATM24206 O HOH B3814 -17.238 33.444 4.372 1.00 0.00 O +HETATM24207 H1 HOH B3814 -17.412 34.256 3.898 1.00 0.00 H +HETATM24208 H2 HOH B3814 -16.889 32.848 3.709 1.00 0.00 H +HETATM24209 O HOH B3815 -19.559 30.419 7.189 1.00 0.00 O +HETATM24210 H1 HOH B3815 -19.473 31.347 7.407 1.00 0.00 H +HETATM24211 H2 HOH B3815 -19.485 29.967 8.029 1.00 0.00 H +HETATM24212 O HOH B3816 0.931 35.824 -1.372 1.00 0.00 O +HETATM24213 H1 HOH B3816 0.680 35.411 -2.198 1.00 0.00 H +HETATM24214 H2 HOH B3816 0.305 36.540 -1.262 1.00 0.00 H +HETATM24215 O HOH B3817 -8.911 33.276 -10.109 1.00 0.00 O +HETATM24216 H1 HOH B3817 -8.428 33.094 -10.915 1.00 0.00 H +HETATM24217 H2 HOH B3817 -9.006 32.421 -9.689 1.00 0.00 H +HETATM24218 O HOH B3818 -10.861 37.733 2.218 1.00 0.00 O +HETATM24219 H1 HOH B3818 -9.925 37.664 2.405 1.00 0.00 H +HETATM24220 H2 HOH B3818 -11.108 36.864 1.902 1.00 0.00 H +HETATM24221 O HOH B3819 -3.218 36.980 -6.597 1.00 0.00 O +HETATM24222 H1 HOH B3819 -2.953 36.753 -7.488 1.00 0.00 H +HETATM24223 H2 HOH B3819 -2.836 37.844 -6.445 1.00 0.00 H +HETATM24224 O HOH B3820 -7.318 36.675 15.060 1.00 0.00 O +HETATM24225 H1 HOH B3820 -7.979 36.923 15.706 1.00 0.00 H +HETATM24226 H2 HOH B3820 -7.820 36.308 14.332 1.00 0.00 H +HETATM24227 O HOH B3821 -21.492 37.277 -0.878 1.00 0.00 O +HETATM24228 H1 HOH B3821 -22.348 36.852 -0.930 1.00 0.00 H +HETATM24229 H2 HOH B3821 -21.104 37.144 -1.742 1.00 0.00 H +HETATM24230 O HOH B3822 -24.201 35.686 -9.503 1.00 0.00 O +HETATM24231 H1 HOH B3822 -23.769 35.144 -10.164 1.00 0.00 H +HETATM24232 H2 HOH B3822 -23.528 36.307 -9.225 1.00 0.00 H +HETATM24233 O HOH B3823 -2.465 30.079 -4.859 1.00 0.00 O +HETATM24234 H1 HOH B3823 -2.580 29.135 -4.756 1.00 0.00 H +HETATM24235 H2 HOH B3823 -1.960 30.173 -5.666 1.00 0.00 H +HETATM24236 O HOH B3824 -3.551 35.596 -1.599 1.00 0.00 O +HETATM24237 H1 HOH B3824 -3.768 35.759 -2.517 1.00 0.00 H +HETATM24238 H2 HOH B3824 -3.576 36.460 -1.189 1.00 0.00 H +HETATM24239 O HOH B3825 -5.879 30.707 -1.805 1.00 0.00 O +HETATM24240 H1 HOH B3825 -6.082 30.077 -2.496 1.00 0.00 H +HETATM24241 H2 HOH B3825 -6.501 31.421 -1.940 1.00 0.00 H +HETATM24242 O HOH B3826 3.221 38.737 -2.707 1.00 0.00 O +HETATM24243 H1 HOH B3826 3.080 39.185 -1.873 1.00 0.00 H +HETATM24244 H2 HOH B3826 4.130 38.441 -2.671 1.00 0.00 H +HETATM24245 O HOH B3827 -14.474 38.138 4.423 1.00 0.00 O +HETATM24246 H1 HOH B3827 -13.824 37.437 4.376 1.00 0.00 H +HETATM24247 H2 HOH B3827 -15.311 37.701 4.265 1.00 0.00 H +HETATM24248 O HOH B3828 -23.749 34.899 6.681 1.00 0.00 O +HETATM24249 H1 HOH B3828 -22.821 34.682 6.768 1.00 0.00 H +HETATM24250 H2 HOH B3828 -23.781 35.530 5.963 1.00 0.00 H +HETATM24251 O HOH B3829 -12.102 26.239 15.631 1.00 0.00 O +HETATM24252 H1 HOH B3829 -11.421 26.911 15.661 1.00 0.00 H +HETATM24253 H2 HOH B3829 -11.918 25.746 14.831 1.00 0.00 H +HETATM24254 O HOH B3830 0.568 38.366 -0.251 1.00 0.00 O +HETATM24255 H1 HOH B3830 1.296 37.880 0.136 1.00 0.00 H +HETATM24256 H2 HOH B3830 0.978 39.126 -0.663 1.00 0.00 H +HETATM24257 O HOH B3831 -23.451 39.773 -3.197 1.00 0.00 O +HETATM24258 H1 HOH B3831 -22.953 39.212 -3.793 1.00 0.00 H +HETATM24259 H2 HOH B3831 -24.294 39.897 -3.633 1.00 0.00 H +HETATM24260 O HOH B3832 -24.243 10.093 -7.001 1.00 0.00 O +HETATM24261 H1 HOH B3832 -24.238 10.021 -7.956 1.00 0.00 H +HETATM24262 H2 HOH B3832 -23.698 9.365 -6.703 1.00 0.00 H +HETATM24263 O HOH B3833 -4.266 36.128 -4.188 1.00 0.00 O +HETATM24264 H1 HOH B3833 -3.989 36.183 -5.102 1.00 0.00 H +HETATM24265 H2 HOH B3833 -4.493 37.027 -3.951 1.00 0.00 H +HETATM24266 O HOH B3834 -0.734 38.998 14.229 1.00 0.00 O +HETATM24267 H1 HOH B3834 -0.509 38.470 14.995 1.00 0.00 H +HETATM24268 H2 HOH B3834 -0.657 39.903 14.531 1.00 0.00 H +HETATM24269 O HOH B3835 -6.569 11.312 -11.130 1.00 0.00 O +HETATM24270 H1 HOH B3835 -6.554 11.122 -10.192 1.00 0.00 H +HETATM24271 H2 HOH B3835 -6.376 10.472 -11.548 1.00 0.00 H +HETATM24272 O HOH B3836 -3.087 31.255 -9.942 1.00 0.00 O +HETATM24273 H1 HOH B3836 -2.181 31.416 -9.679 1.00 0.00 H +HETATM24274 H2 HOH B3836 -3.443 32.125 -10.119 1.00 0.00 H +HETATM24275 O HOH B3837 -16.526 14.468 15.686 1.00 0.00 O +HETATM24276 H1 HOH B3837 -16.151 14.553 16.562 1.00 0.00 H +HETATM24277 H2 HOH B3837 -17.009 13.642 15.710 1.00 0.00 H +HETATM24278 O HOH B3838 -23.821 32.847 -4.759 1.00 0.00 O +HETATM24279 H1 HOH B3838 -24.186 33.252 -5.545 1.00 0.00 H +HETATM24280 H2 HOH B3838 -24.515 32.925 -4.104 1.00 0.00 H +HETATM24281 O HOH B3839 -5.278 35.070 4.486 1.00 0.00 O +HETATM24282 H1 HOH B3839 -5.527 35.335 5.371 1.00 0.00 H +HETATM24283 H2 HOH B3839 -5.853 34.331 4.286 1.00 0.00 H +HETATM24284 O HOH B3840 -4.583 37.127 10.148 1.00 0.00 O +HETATM24285 H1 HOH B3840 -3.833 36.957 9.578 1.00 0.00 H +HETATM24286 H2 HOH B3840 -4.769 38.059 10.027 1.00 0.00 H +HETATM24287 O HOH B3841 1.707 38.470 -7.818 1.00 0.00 O +HETATM24288 H1 HOH B3841 2.146 38.760 -7.018 1.00 0.00 H +HETATM24289 H2 HOH B3841 2.159 37.661 -8.059 1.00 0.00 H +HETATM24290 O HOH B3842 -2.373 37.361 -12.127 1.00 0.00 O +HETATM24291 H1 HOH B3842 -1.448 37.426 -12.364 1.00 0.00 H +HETATM24292 H2 HOH B3842 -2.644 36.503 -12.454 1.00 0.00 H +HETATM24293 O HOH B3843 -6.759 30.559 -9.921 1.00 0.00 O +HETATM24294 H1 HOH B3843 -6.957 29.708 -10.313 1.00 0.00 H +HETATM24295 H2 HOH B3843 -6.599 31.135 -10.668 1.00 0.00 H +HETATM24296 O HOH B3844 -5.188 32.206 6.228 1.00 0.00 O +HETATM24297 H1 HOH B3844 -5.496 31.866 7.068 1.00 0.00 H +HETATM24298 H2 HOH B3844 -5.976 32.261 5.688 1.00 0.00 H +HETATM24299 O HOH B3845 -9.758 34.124 15.723 1.00 0.00 O +HETATM24300 H1 HOH B3845 -10.616 34.547 15.744 1.00 0.00 H +HETATM24301 H2 HOH B3845 -9.283 34.578 15.027 1.00 0.00 H +HETATM24302 O HOH B3846 -22.888 30.327 12.976 1.00 0.00 O +HETATM24303 H1 HOH B3846 -22.381 29.698 12.462 1.00 0.00 H +HETATM24304 H2 HOH B3846 -23.494 30.718 12.346 1.00 0.00 H +HETATM24305 O HOH B3847 4.728 36.246 12.841 1.00 0.00 O +HETATM24306 H1 HOH B3847 4.152 36.300 13.603 1.00 0.00 H +HETATM24307 H2 HOH B3847 4.220 35.761 12.190 1.00 0.00 H +HETATM24308 O HOH B3848 2.256 14.983 17.011 1.00 0.00 O +HETATM24309 H1 HOH B3848 1.432 14.586 16.729 1.00 0.00 H +HETATM24310 H2 HOH B3848 2.251 15.853 16.612 1.00 0.00 H +HETATM24311 O HOH B3849 -21.529 35.526 10.004 1.00 0.00 O +HETATM24312 H1 HOH B3849 -20.603 35.311 9.889 1.00 0.00 H +HETATM24313 H2 HOH B3849 -21.524 36.382 10.433 1.00 0.00 H +HETATM24314 O HOH B3850 5.534 37.847 8.721 1.00 0.00 O +HETATM24315 H1 HOH B3850 5.004 38.196 9.438 1.00 0.00 H +HETATM24316 H2 HOH B3850 5.670 36.927 8.948 1.00 0.00 H +HETATM24317 O HOH B3851 -20.576 12.454 -11.609 1.00 0.00 O +HETATM24318 H1 HOH B3851 -21.213 12.912 -12.158 1.00 0.00 H +HETATM24319 H2 HOH B3851 -21.103 11.868 -11.067 1.00 0.00 H +HETATM24320 O HOH B3852 -0.102 39.029 11.518 1.00 0.00 O +HETATM24321 H1 HOH B3852 -0.085 38.763 12.437 1.00 0.00 H +HETATM24322 H2 HOH B3852 0.098 38.229 11.033 1.00 0.00 H +HETATM24323 O HOH B3853 4.648 38.627 11.188 1.00 0.00 O +HETATM24324 H1 HOH B3853 5.490 38.978 11.480 1.00 0.00 H +HETATM24325 H2 HOH B3853 4.474 37.896 11.781 1.00 0.00 H +HETATM24326 O HOH B3854 -7.332 38.226 11.673 1.00 0.00 O +HETATM24327 H1 HOH B3854 -6.791 38.320 12.457 1.00 0.00 H +HETATM24328 H2 HOH B3854 -7.197 37.320 11.396 1.00 0.00 H +HETATM24329 O HOH B3855 -21.199 39.512 10.720 1.00 0.00 O +HETATM24330 H1 HOH B3855 -21.477 39.314 9.826 1.00 0.00 H +HETATM24331 H2 HOH B3855 -20.763 40.362 10.654 1.00 0.00 H +HETATM24332 O HOH B3856 -21.668 30.975 -12.610 1.00 0.00 O +HETATM24333 H1 HOH B3856 -22.509 31.433 -12.601 1.00 0.00 H +HETATM24334 H2 HOH B3856 -21.482 30.835 -13.539 1.00 0.00 H +HETATM24335 O HOH B3857 -5.798 36.387 6.834 1.00 0.00 O +HETATM24336 H1 HOH B3857 -4.975 36.820 7.060 1.00 0.00 H +HETATM24337 H2 HOH B3857 -6.437 36.752 7.445 1.00 0.00 H +HETATM24338 O HOH B3858 -0.779 30.260 -7.042 1.00 0.00 O +HETATM24339 H1 HOH B3858 0.083 29.861 -6.923 1.00 0.00 H +HETATM24340 H2 HOH B3858 -0.748 30.644 -7.918 1.00 0.00 H +HETATM24341 O HOH B3859 -19.333 30.074 10.173 1.00 0.00 O +HETATM24342 H1 HOH B3859 -18.939 30.620 10.853 1.00 0.00 H +HETATM24343 H2 HOH B3859 -20.139 29.742 10.569 1.00 0.00 H +HETATM24344 O HOH B3860 0.194 37.727 16.443 1.00 0.00 O +HETATM24345 H1 HOH B3860 0.556 36.882 16.177 1.00 0.00 H +HETATM24346 H2 HOH B3860 0.810 38.057 17.097 1.00 0.00 H +HETATM24347 O HOH B3861 -2.056 10.417 -13.125 1.00 0.00 O +HETATM24348 H1 HOH B3861 -1.523 10.140 -12.380 1.00 0.00 H +HETATM24349 H2 HOH B3861 -1.420 10.631 -13.808 1.00 0.00 H +HETATM24350 O HOH B3862 -22.308 12.256 6.495 1.00 0.00 O +HETATM24351 H1 HOH B3862 -22.336 12.915 5.801 1.00 0.00 H +HETATM24352 H2 HOH B3862 -22.980 11.620 6.250 1.00 0.00 H +HETATM24353 O HOH B3863 -8.344 39.074 5.445 1.00 0.00 O +HETATM24354 H1 HOH B3863 -9.281 38.987 5.268 1.00 0.00 H +HETATM24355 H2 HOH B3863 -8.236 38.739 6.335 1.00 0.00 H +HETATM24356 O HOH B3864 -23.503 16.031 -12.240 1.00 0.00 O +HETATM24357 H1 HOH B3864 -23.174 16.485 -13.016 1.00 0.00 H +HETATM24358 H2 HOH B3864 -22.759 16.012 -11.639 1.00 0.00 H +HETATM24359 O HOH B3865 -19.809 35.676 12.829 1.00 0.00 O +HETATM24360 H1 HOH B3865 -20.744 35.842 12.946 1.00 0.00 H +HETATM24361 H2 HOH B3865 -19.671 34.805 13.203 1.00 0.00 H +HETATM24362 O HOH B3866 -14.371 36.047 8.824 1.00 0.00 O +HETATM24363 H1 HOH B3866 -13.544 35.576 8.929 1.00 0.00 H +HETATM24364 H2 HOH B3866 -14.111 36.959 8.688 1.00 0.00 H +HETATM24365 O HOH B3867 -11.258 39.061 4.959 1.00 0.00 O +HETATM24366 H1 HOH B3867 -10.951 38.472 4.270 1.00 0.00 H +HETATM24367 H2 HOH B3867 -12.027 39.489 4.583 1.00 0.00 H +HETATM24368 O HOH B3868 -20.251 23.489 30.616 1.00 0.00 O +HETATM24369 H1 HOH B3868 -20.351 24.238 31.203 1.00 0.00 H +HETATM24370 H2 HOH B3868 -19.706 22.872 31.104 1.00 0.00 H +HETATM24371 O HOH B3869 -4.970 26.818 20.317 1.00 0.00 O +HETATM24372 H1 HOH B3869 -5.065 25.940 20.687 1.00 0.00 H +HETATM24373 H2 HOH B3869 -5.735 26.923 19.752 1.00 0.00 H +HETATM24374 O HOH B3870 -17.408 37.088 20.988 1.00 0.00 O +HETATM24375 H1 HOH B3870 -18.113 36.531 21.318 1.00 0.00 H +HETATM24376 H2 HOH B3870 -17.383 37.827 21.596 1.00 0.00 H +HETATM24377 O HOH B3871 -12.487 21.782 28.936 1.00 0.00 O +HETATM24378 H1 HOH B3871 -13.082 21.059 29.135 1.00 0.00 H +HETATM24379 H2 HOH B3871 -11.615 21.390 28.964 1.00 0.00 H +HETATM24380 O HOH B3872 -18.493 16.783 25.556 1.00 0.00 O +HETATM24381 H1 HOH B3872 -18.958 15.986 25.303 1.00 0.00 H +HETATM24382 H2 HOH B3872 -18.469 17.310 24.757 1.00 0.00 H +HETATM24383 O HOH B3873 -9.267 27.642 32.460 1.00 0.00 O +HETATM24384 H1 HOH B3873 -10.078 27.460 31.985 1.00 0.00 H +HETATM24385 H2 HOH B3873 -8.582 27.586 31.793 1.00 0.00 H +HETATM24386 O HOH B3874 -23.736 23.887 25.391 1.00 0.00 O +HETATM24387 H1 HOH B3874 -24.559 24.207 25.019 1.00 0.00 H +HETATM24388 H2 HOH B3874 -23.463 23.186 24.800 1.00 0.00 H +HETATM24389 O HOH B3875 -5.516 28.427 26.139 1.00 0.00 O +HETATM24390 H1 HOH B3875 -5.903 27.986 26.896 1.00 0.00 H +HETATM24391 H2 HOH B3875 -6.223 28.970 25.791 1.00 0.00 H +HETATM24392 O HOH B3876 -13.146 21.162 22.559 1.00 0.00 O +HETATM24393 H1 HOH B3876 -13.730 21.612 23.169 1.00 0.00 H +HETATM24394 H2 HOH B3876 -12.693 20.511 23.095 1.00 0.00 H +HETATM24395 O HOH B3877 -2.292 19.318 23.191 1.00 0.00 O +HETATM24396 H1 HOH B3877 -2.381 19.552 22.267 1.00 0.00 H +HETATM24397 H2 HOH B3877 -1.633 19.925 23.529 1.00 0.00 H +HETATM24398 O HOH B3878 -18.757 23.500 25.805 1.00 0.00 O +HETATM24399 H1 HOH B3878 -18.607 23.531 26.750 1.00 0.00 H +HETATM24400 H2 HOH B3878 -19.618 23.900 25.685 1.00 0.00 H +HETATM24401 O HOH B3879 4.936 28.774 32.057 1.00 0.00 O +HETATM24402 H1 HOH B3879 5.276 29.347 32.745 1.00 0.00 H +HETATM24403 H2 HOH B3879 5.526 28.912 31.316 1.00 0.00 H +HETATM24404 O HOH B3880 -11.441 35.366 31.053 1.00 0.00 O +HETATM24405 H1 HOH B3880 -10.508 35.174 30.964 1.00 0.00 H +HETATM24406 H2 HOH B3880 -11.848 34.935 30.302 1.00 0.00 H +HETATM24407 O HOH B3881 3.665 15.377 22.404 1.00 0.00 O +HETATM24408 H1 HOH B3881 2.725 15.497 22.268 1.00 0.00 H +HETATM24409 H2 HOH B3881 3.844 14.493 22.085 1.00 0.00 H +HETATM24410 O HOH B3882 -6.009 31.173 17.536 1.00 0.00 O +HETATM24411 H1 HOH B3882 -6.663 31.863 17.422 1.00 0.00 H +HETATM24412 H2 HOH B3882 -6.093 30.631 16.752 1.00 0.00 H +HETATM24413 O HOH B3883 -13.687 25.798 23.520 1.00 0.00 O +HETATM24414 H1 HOH B3883 -13.238 26.639 23.604 1.00 0.00 H +HETATM24415 H2 HOH B3883 -14.495 25.907 24.022 1.00 0.00 H +HETATM24416 O HOH B3884 4.428 19.753 32.628 1.00 0.00 O +HETATM24417 H1 HOH B3884 3.489 19.814 32.454 1.00 0.00 H +HETATM24418 H2 HOH B3884 4.485 19.410 33.520 1.00 0.00 H +HETATM24419 O HOH B3885 -21.983 30.584 20.701 1.00 0.00 O +HETATM24420 H1 HOH B3885 -21.190 31.120 20.702 1.00 0.00 H +HETATM24421 H2 HOH B3885 -21.699 29.734 21.037 1.00 0.00 H +HETATM24422 O HOH B3886 -6.394 24.270 27.520 1.00 0.00 O +HETATM24423 H1 HOH B3886 -7.120 24.178 26.903 1.00 0.00 H +HETATM24424 H2 HOH B3886 -6.668 23.770 28.289 1.00 0.00 H +HETATM24425 O HOH B3887 -7.439 31.842 30.222 1.00 0.00 O +HETATM24426 H1 HOH B3887 -7.094 32.718 30.053 1.00 0.00 H +HETATM24427 H2 HOH B3887 -6.709 31.254 30.028 1.00 0.00 H +HETATM24428 O HOH B3888 -12.612 32.932 25.398 1.00 0.00 O +HETATM24429 H1 HOH B3888 -12.682 33.696 24.827 1.00 0.00 H +HETATM24430 H2 HOH B3888 -12.296 32.232 24.826 1.00 0.00 H +HETATM24431 O HOH B3889 -9.841 35.863 18.746 1.00 0.00 O +HETATM24432 H1 HOH B3889 -9.217 35.857 18.020 1.00 0.00 H +HETATM24433 H2 HOH B3889 -9.400 35.378 19.444 1.00 0.00 H +HETATM24434 O HOH B3890 -22.783 17.682 21.993 1.00 0.00 O +HETATM24435 H1 HOH B3890 -22.459 16.894 21.558 1.00 0.00 H +HETATM24436 H2 HOH B3890 -21.997 18.108 22.336 1.00 0.00 H +HETATM24437 O HOH B3891 -19.994 11.509 33.493 1.00 0.00 O +HETATM24438 H1 HOH B3891 -20.925 11.646 33.319 1.00 0.00 H +HETATM24439 H2 HOH B3891 -19.604 11.385 32.628 1.00 0.00 H +HETATM24440 O HOH B3892 -9.217 10.494 25.727 1.00 0.00 O +HETATM24441 H1 HOH B3892 -9.607 11.242 25.275 1.00 0.00 H +HETATM24442 H2 HOH B3892 -9.282 9.774 25.100 1.00 0.00 H +HETATM24443 O HOH B3893 -8.953 23.849 29.950 1.00 0.00 O +HETATM24444 H1 HOH B3893 -9.562 23.795 30.687 1.00 0.00 H +HETATM24445 H2 HOH B3893 -9.504 24.070 29.199 1.00 0.00 H +HETATM24446 O HOH B3894 -17.497 36.740 26.613 1.00 0.00 O +HETATM24447 H1 HOH B3894 -17.280 37.623 26.911 1.00 0.00 H +HETATM24448 H2 HOH B3894 -17.355 36.764 25.667 1.00 0.00 H +HETATM24449 O HOH B3895 4.163 25.385 24.498 1.00 0.00 O +HETATM24450 H1 HOH B3895 4.077 25.963 23.740 1.00 0.00 H +HETATM24451 H2 HOH B3895 3.816 25.895 25.230 1.00 0.00 H +HETATM24452 O HOH B3896 -16.018 16.198 20.357 1.00 0.00 O +HETATM24453 H1 HOH B3896 -15.354 16.720 19.907 1.00 0.00 H +HETATM24454 H2 HOH B3896 -16.384 16.791 21.014 1.00 0.00 H +HETATM24455 O HOH B3897 -16.578 23.584 23.947 1.00 0.00 O +HETATM24456 H1 HOH B3897 -17.213 23.323 24.614 1.00 0.00 H +HETATM24457 H2 HOH B3897 -16.007 22.822 23.848 1.00 0.00 H +HETATM24458 O HOH B3898 -15.286 12.621 29.156 1.00 0.00 O +HETATM24459 H1 HOH B3898 -15.106 13.077 28.334 1.00 0.00 H +HETATM24460 H2 HOH B3898 -14.599 12.920 29.753 1.00 0.00 H +HETATM24461 O HOH B3899 -8.521 23.807 25.866 1.00 0.00 O +HETATM24462 H1 HOH B3899 -9.207 24.380 25.524 1.00 0.00 H +HETATM24463 H2 HOH B3899 -8.970 22.985 26.063 1.00 0.00 H +HETATM24464 O HOH B3900 -16.723 27.115 29.357 1.00 0.00 O +HETATM24465 H1 HOH B3900 -17.239 27.708 29.904 1.00 0.00 H +HETATM24466 H2 HOH B3900 -16.758 26.275 29.815 1.00 0.00 H +HETATM24467 O HOH B3901 -1.917 13.419 19.519 1.00 0.00 O +HETATM24468 H1 HOH B3901 -2.690 13.389 18.955 1.00 0.00 H +HETATM24469 H2 HOH B3901 -1.574 14.306 19.408 1.00 0.00 H +HETATM24470 O HOH B3902 -3.143 30.315 31.802 1.00 0.00 O +HETATM24471 H1 HOH B3902 -3.496 30.852 32.512 1.00 0.00 H +HETATM24472 H2 HOH B3902 -2.424 30.835 31.442 1.00 0.00 H +HETATM24473 O HOH B3903 -13.180 36.111 18.413 1.00 0.00 O +HETATM24474 H1 HOH B3903 -13.121 37.061 18.515 1.00 0.00 H +HETATM24475 H2 HOH B3903 -12.733 35.759 19.182 1.00 0.00 H +HETATM24476 O HOH B3904 -19.685 13.425 29.202 1.00 0.00 O +HETATM24477 H1 HOH B3904 -20.538 13.764 28.928 1.00 0.00 H +HETATM24478 H2 HOH B3904 -19.141 14.205 29.309 1.00 0.00 H +HETATM24479 O HOH B3905 -13.006 30.631 29.835 1.00 0.00 O +HETATM24480 H1 HOH B3905 -13.027 31.400 29.264 1.00 0.00 H +HETATM24481 H2 HOH B3905 -12.085 30.372 29.854 1.00 0.00 H +HETATM24482 O HOH B3906 -9.839 29.340 24.662 1.00 0.00 O +HETATM24483 H1 HOH B3906 -10.351 28.775 25.240 1.00 0.00 H +HETATM24484 H2 HOH B3906 -10.465 29.994 24.350 1.00 0.00 H +HETATM24485 O HOH B3907 -19.455 23.894 22.909 1.00 0.00 O +HETATM24486 H1 HOH B3907 -19.129 23.095 23.324 1.00 0.00 H +HETATM24487 H2 HOH B3907 -19.976 24.322 23.588 1.00 0.00 H +HETATM24488 O HOH B3908 -21.372 33.535 21.848 1.00 0.00 O +HETATM24489 H1 HOH B3908 -21.812 32.945 22.460 1.00 0.00 H +HETATM24490 H2 HOH B3908 -20.581 33.064 21.586 1.00 0.00 H +HETATM24491 O HOH B3909 -14.981 15.812 30.415 1.00 0.00 O +HETATM24492 H1 HOH B3909 -15.904 15.635 30.596 1.00 0.00 H +HETATM24493 H2 HOH B3909 -14.827 15.424 29.554 1.00 0.00 H +HETATM24494 O HOH B3910 -17.913 28.861 31.066 1.00 0.00 O +HETATM24495 H1 HOH B3910 -18.575 28.770 31.751 1.00 0.00 H +HETATM24496 H2 HOH B3910 -17.282 29.485 31.424 1.00 0.00 H +HETATM24497 O HOH B3911 -11.645 14.556 29.890 1.00 0.00 O +HETATM24498 H1 HOH B3911 -10.816 14.090 29.778 1.00 0.00 H +HETATM24499 H2 HOH B3911 -12.002 14.215 30.711 1.00 0.00 H +HETATM24500 O HOH B3912 -13.453 25.329 28.756 1.00 0.00 O +HETATM24501 H1 HOH B3912 -14.301 24.922 28.580 1.00 0.00 H +HETATM24502 H2 HOH B3912 -13.643 26.266 28.811 1.00 0.00 H +HETATM24503 O HOH B3913 -13.094 18.466 26.205 1.00 0.00 O +HETATM24504 H1 HOH B3913 -13.031 17.757 26.846 1.00 0.00 H +HETATM24505 H2 HOH B3913 -13.699 19.093 26.599 1.00 0.00 H +HETATM24506 O HOH B3914 -16.995 38.626 18.535 1.00 0.00 O +HETATM24507 H1 HOH B3914 -17.691 38.101 18.140 1.00 0.00 H +HETATM24508 H2 HOH B3914 -17.085 38.474 19.476 1.00 0.00 H +HETATM24509 O HOH B3915 -8.682 28.421 21.404 1.00 0.00 O +HETATM24510 H1 HOH B3915 -8.505 28.417 20.464 1.00 0.00 H +HETATM24511 H2 HOH B3915 -8.124 27.727 21.756 1.00 0.00 H +HETATM24512 O HOH B3916 -18.365 10.694 21.318 1.00 0.00 O +HETATM24513 H1 HOH B3916 -17.516 10.285 21.149 1.00 0.00 H +HETATM24514 H2 HOH B3916 -18.211 11.629 21.186 1.00 0.00 H +HETATM24515 O HOH B3917 -14.960 18.535 23.419 1.00 0.00 O +HETATM24516 H1 HOH B3917 -14.471 18.269 24.198 1.00 0.00 H +HETATM24517 H2 HOH B3917 -14.353 19.096 22.936 1.00 0.00 H +HETATM24518 O HOH B3918 -13.404 28.210 32.821 1.00 0.00 O +HETATM24519 H1 HOH B3918 -12.769 27.697 32.321 1.00 0.00 H +HETATM24520 H2 HOH B3918 -14.233 27.747 32.704 1.00 0.00 H +HETATM24521 O HOH B3919 -15.299 19.895 26.834 1.00 0.00 O +HETATM24522 H1 HOH B3919 -15.063 20.135 27.730 1.00 0.00 H +HETATM24523 H2 HOH B3919 -16.232 19.684 26.880 1.00 0.00 H +HETATM24524 O HOH B3920 -15.709 32.899 22.582 1.00 0.00 O +HETATM24525 H1 HOH B3920 -15.208 32.517 23.303 1.00 0.00 H +HETATM24526 H2 HOH B3920 -15.067 33.024 21.883 1.00 0.00 H +HETATM24527 O HOH B3921 -12.181 12.841 23.504 1.00 0.00 O +HETATM24528 H1 HOH B3921 -11.789 13.321 24.234 1.00 0.00 H +HETATM24529 H2 HOH B3921 -11.546 12.154 23.299 1.00 0.00 H +HETATM24530 O HOH B3922 -21.608 20.135 32.794 1.00 0.00 O +HETATM24531 H1 HOH B3922 -22.174 20.607 32.183 1.00 0.00 H +HETATM24532 H2 HOH B3922 -22.214 19.682 33.381 1.00 0.00 H +HETATM24533 O HOH B3923 -17.107 15.301 27.625 1.00 0.00 O +HETATM24534 H1 HOH B3923 -17.722 15.879 27.173 1.00 0.00 H +HETATM24535 H2 HOH B3923 -16.731 14.760 26.931 1.00 0.00 H +HETATM24536 O HOH B3924 -19.882 14.129 25.466 1.00 0.00 O +HETATM24537 H1 HOH B3924 -20.553 13.491 25.706 1.00 0.00 H +HETATM24538 H2 HOH B3924 -19.620 13.881 24.580 1.00 0.00 H +HETATM24539 O HOH B3925 -6.166 21.011 27.947 1.00 0.00 O +HETATM24540 H1 HOH B3925 -5.582 20.972 27.190 1.00 0.00 H +HETATM24541 H2 HOH B3925 -7.043 20.908 27.580 1.00 0.00 H +HETATM24542 O HOH B3926 -11.756 12.556 19.501 1.00 0.00 O +HETATM24543 H1 HOH B3926 -12.124 12.926 18.699 1.00 0.00 H +HETATM24544 H2 HOH B3926 -11.097 13.193 19.779 1.00 0.00 H +HETATM24545 O HOH B3927 -10.767 19.507 20.023 1.00 0.00 O +HETATM24546 H1 HOH B3927 -10.290 18.760 20.383 1.00 0.00 H +HETATM24547 H2 HOH B3927 -10.151 20.238 20.086 1.00 0.00 H +HETATM24548 O HOH B3928 -13.691 21.099 17.330 1.00 0.00 O +HETATM24549 H1 HOH B3928 -13.409 21.779 16.718 1.00 0.00 H +HETATM24550 H2 HOH B3928 -13.778 21.553 18.169 1.00 0.00 H +HETATM24551 O HOH B3929 -18.174 38.600 24.247 1.00 0.00 O +HETATM24552 H1 HOH B3929 -18.749 39.136 24.792 1.00 0.00 H +HETATM24553 H2 HOH B3929 -17.433 39.171 24.044 1.00 0.00 H +HETATM24554 O HOH B3930 -8.733 16.426 25.842 1.00 0.00 O +HETATM24555 H1 HOH B3930 -8.752 16.426 26.799 1.00 0.00 H +HETATM24556 H2 HOH B3930 -7.831 16.660 25.621 1.00 0.00 H +HETATM24557 O HOH B3931 -8.209 30.142 26.696 1.00 0.00 O +HETATM24558 H1 HOH B3931 -8.475 29.918 25.805 1.00 0.00 H +HETATM24559 H2 HOH B3931 -8.577 29.445 27.239 1.00 0.00 H +HETATM24560 O HOH B3932 -5.535 29.503 30.544 1.00 0.00 O +HETATM24561 H1 HOH B3932 -4.719 29.622 31.029 1.00 0.00 H +HETATM24562 H2 HOH B3932 -5.329 29.785 29.653 1.00 0.00 H +HETATM24563 O HOH B3933 -17.015 24.762 30.961 1.00 0.00 O +HETATM24564 H1 HOH B3933 -17.631 24.475 31.635 1.00 0.00 H +HETATM24565 H2 HOH B3933 -16.660 23.949 30.600 1.00 0.00 H +HETATM24566 O HOH B3934 -2.213 21.795 25.549 1.00 0.00 O +HETATM24567 H1 HOH B3934 -2.169 22.746 25.457 1.00 0.00 H +HETATM24568 H2 HOH B3934 -1.554 21.463 24.939 1.00 0.00 H +HETATM24569 O HOH B3935 -22.796 11.651 29.234 1.00 0.00 O +HETATM24570 H1 HOH B3935 -22.702 11.212 28.389 1.00 0.00 H +HETATM24571 H2 HOH B3935 -22.591 12.568 29.053 1.00 0.00 H +HETATM24572 O HOH B3936 -11.741 22.960 31.189 1.00 0.00 O +HETATM24573 H1 HOH B3936 -12.109 23.152 30.326 1.00 0.00 H +HETATM24574 H2 HOH B3936 -11.390 22.073 31.108 1.00 0.00 H +HETATM24575 O HOH B3937 -14.229 18.358 19.801 1.00 0.00 O +HETATM24576 H1 HOH B3937 -13.572 18.419 19.108 1.00 0.00 H +HETATM24577 H2 HOH B3937 -13.778 18.667 20.587 1.00 0.00 H +HETATM24578 O HOH B3938 -21.457 26.269 31.218 1.00 0.00 O +HETATM24579 H1 HOH B3938 -20.844 26.919 31.560 1.00 0.00 H +HETATM24580 H2 HOH B3938 -22.127 26.189 31.897 1.00 0.00 H +HETATM24581 O HOH B3939 -14.399 11.435 26.021 1.00 0.00 O +HETATM24582 H1 HOH B3939 -13.486 11.598 25.784 1.00 0.00 H +HETATM24583 H2 HOH B3939 -14.356 11.069 26.904 1.00 0.00 H +HETATM24584 O HOH B3940 -11.856 19.206 23.899 1.00 0.00 O +HETATM24585 H1 HOH B3940 -11.448 18.770 23.150 1.00 0.00 H +HETATM24586 H2 HOH B3940 -11.754 18.587 24.622 1.00 0.00 H +HETATM24587 O HOH B3941 -3.690 24.369 27.713 1.00 0.00 O +HETATM24588 H1 HOH B3941 -3.902 24.786 28.548 1.00 0.00 H +HETATM24589 H2 HOH B3941 -4.541 24.170 27.322 1.00 0.00 H +HETATM24590 O HOH B3942 -7.038 11.129 34.227 1.00 0.00 O +HETATM24591 H1 HOH B3942 -7.226 11.979 34.625 1.00 0.00 H +HETATM24592 H2 HOH B3942 -7.780 10.578 34.475 1.00 0.00 H +HETATM24593 O HOH B3943 -20.015 34.463 29.988 1.00 0.00 O +HETATM24594 H1 HOH B3943 -19.190 34.895 29.765 1.00 0.00 H +HETATM24595 H2 HOH B3943 -20.498 35.114 30.496 1.00 0.00 H +HETATM24596 O HOH B3944 -18.286 24.672 28.298 1.00 0.00 O +HETATM24597 H1 HOH B3944 -18.905 25.191 27.785 1.00 0.00 H +HETATM24598 H2 HOH B3944 -18.376 25.006 29.191 1.00 0.00 H +HETATM24599 O HOH B3945 -10.931 25.987 25.359 1.00 0.00 O +HETATM24600 H1 HOH B3945 -10.993 25.755 24.433 1.00 0.00 H +HETATM24601 H2 HOH B3945 -11.592 26.668 25.481 1.00 0.00 H +HETATM24602 O HOH B3946 -15.870 13.952 25.467 1.00 0.00 O +HETATM24603 H1 HOH B3946 -15.509 14.268 24.639 1.00 0.00 H +HETATM24604 H2 HOH B3946 -15.391 13.142 25.644 1.00 0.00 H +HETATM24605 O HOH B3947 -18.474 35.987 32.639 1.00 0.00 O +HETATM24606 H1 HOH B3947 -19.395 36.215 32.514 1.00 0.00 H +HETATM24607 H2 HOH B3947 -18.116 35.941 31.753 1.00 0.00 H +HETATM24608 O HOH B3948 -20.200 17.854 23.413 1.00 0.00 O +HETATM24609 H1 HOH B3948 -20.772 18.145 24.123 1.00 0.00 H +HETATM24610 H2 HOH B3948 -20.049 18.640 22.888 1.00 0.00 H +HETATM24611 O HOH B3949 -20.825 39.009 31.243 1.00 0.00 O +HETATM24612 H1 HOH B3949 -20.919 38.545 30.411 1.00 0.00 H +HETATM24613 H2 HOH B3949 -20.294 39.777 31.031 1.00 0.00 H +HETATM24614 O HOH B3950 -16.726 25.403 17.416 1.00 0.00 O +HETATM24615 H1 HOH B3950 -16.234 24.720 17.871 1.00 0.00 H +HETATM24616 H2 HOH B3950 -16.222 26.203 17.566 1.00 0.00 H +HETATM24617 O HOH B3951 -14.600 12.698 22.496 1.00 0.00 O +HETATM24618 H1 HOH B3951 -13.751 12.549 22.914 1.00 0.00 H +HETATM24619 H2 HOH B3951 -14.572 12.169 21.699 1.00 0.00 H +HETATM24620 O HOH B3952 -15.346 26.213 32.465 1.00 0.00 O +HETATM24621 H1 HOH B3952 -15.643 25.824 33.287 1.00 0.00 H +HETATM24622 H2 HOH B3952 -15.969 25.895 31.811 1.00 0.00 H +HETATM24623 O HOH B3953 -4.596 26.835 23.648 1.00 0.00 O +HETATM24624 H1 HOH B3953 -4.746 27.610 23.108 1.00 0.00 H +HETATM24625 H2 HOH B3953 -5.242 26.903 24.351 1.00 0.00 H +HETATM24626 O HOH B3954 0.555 25.134 26.442 1.00 0.00 O +HETATM24627 H1 HOH B3954 0.944 24.401 26.920 1.00 0.00 H +HETATM24628 H2 HOH B3954 0.956 25.095 25.574 1.00 0.00 H +HETATM24629 O HOH B3955 -18.630 21.364 29.141 1.00 0.00 O +HETATM24630 H1 HOH B3955 -18.862 21.583 30.044 1.00 0.00 H +HETATM24631 H2 HOH B3955 -17.787 21.794 29.000 1.00 0.00 H +HETATM24632 O HOH B3956 4.699 12.182 30.435 1.00 0.00 O +HETATM24633 H1 HOH B3956 4.818 12.537 31.316 1.00 0.00 H +HETATM24634 H2 HOH B3956 5.588 12.041 30.110 1.00 0.00 H +HETATM24635 O HOH B3957 -9.025 17.676 30.425 1.00 0.00 O +HETATM24636 H1 HOH B3957 -8.866 16.956 29.815 1.00 0.00 H +HETATM24637 H2 HOH B3957 -8.152 17.942 30.714 1.00 0.00 H +HETATM24638 O HOH B3958 -10.430 37.561 28.060 1.00 0.00 O +HETATM24639 H1 HOH B3958 -10.760 37.451 28.952 1.00 0.00 H +HETATM24640 H2 HOH B3958 -11.159 37.957 27.582 1.00 0.00 H +HETATM24641 O HOH B3959 -21.896 23.247 28.372 1.00 0.00 O +HETATM24642 H1 HOH B3959 -21.405 23.132 29.186 1.00 0.00 H +HETATM24643 H2 HOH B3959 -21.979 24.196 28.275 1.00 0.00 H +HETATM24644 O HOH B3960 -20.291 20.786 27.046 1.00 0.00 O +HETATM24645 H1 HOH B3960 -21.014 21.397 27.183 1.00 0.00 H +HETATM24646 H2 HOH B3960 -19.685 20.966 27.766 1.00 0.00 H +HETATM24647 O HOH B3961 -21.902 12.083 26.341 1.00 0.00 O +HETATM24648 H1 HOH B3961 -22.451 12.821 26.074 1.00 0.00 H +HETATM24649 H2 HOH B3961 -22.490 11.328 26.322 1.00 0.00 H +HETATM24650 O HOH B3962 -21.352 25.904 28.451 1.00 0.00 O +HETATM24651 H1 HOH B3962 -21.397 25.974 29.405 1.00 0.00 H +HETATM24652 H2 HOH B3962 -21.263 26.808 28.148 1.00 0.00 H +HETATM24653 O HOH B3963 -14.877 25.745 20.729 1.00 0.00 O +HETATM24654 H1 HOH B3963 -14.606 25.613 21.638 1.00 0.00 H +HETATM24655 H2 HOH B3963 -14.466 26.571 20.474 1.00 0.00 H +HETATM24656 O HOH B3964 -16.327 28.098 34.125 1.00 0.00 O +HETATM24657 H1 HOH B3964 -16.559 27.391 34.727 1.00 0.00 H +HETATM24658 H2 HOH B3964 -16.130 27.655 33.300 1.00 0.00 H +HETATM24659 O HOH B3965 -16.352 10.865 30.918 1.00 0.00 O +HETATM24660 H1 HOH B3965 -16.185 11.618 30.351 1.00 0.00 H +HETATM24661 H2 HOH B3965 -15.787 11.008 31.679 1.00 0.00 H +HETATM24662 O HOH B3966 -12.042 33.253 20.887 1.00 0.00 O +HETATM24663 H1 HOH B3966 -12.801 32.737 20.616 1.00 0.00 H +HETATM24664 H2 HOH B3966 -11.297 32.820 20.471 1.00 0.00 H +HETATM24665 O HOH B3967 -20.516 38.081 22.965 1.00 0.00 O +HETATM24666 H1 HOH B3967 -20.839 38.936 22.680 1.00 0.00 H +HETATM24667 H2 HOH B3967 -19.632 38.253 23.287 1.00 0.00 H +HETATM24668 O HOH B3968 -5.381 18.161 22.824 1.00 0.00 O +HETATM24669 H1 HOH B3968 -4.463 18.192 23.095 1.00 0.00 H +HETATM24670 H2 HOH B3968 -5.527 17.249 22.575 1.00 0.00 H +HETATM24671 O HOH B3969 -18.569 25.892 21.167 1.00 0.00 O +HETATM24672 H1 HOH B3969 -17.777 25.456 20.853 1.00 0.00 H +HETATM24673 H2 HOH B3969 -18.754 25.475 22.009 1.00 0.00 H +HETATM24674 O HOH B3970 -8.737 21.465 20.578 1.00 0.00 O +HETATM24675 H1 HOH B3970 -7.917 20.988 20.701 1.00 0.00 H +HETATM24676 H2 HOH B3970 -8.908 21.873 21.428 1.00 0.00 H +HETATM24677 O HOH B3971 -10.751 24.872 28.111 1.00 0.00 O +HETATM24678 H1 HOH B3971 -11.536 25.184 28.561 1.00 0.00 H +HETATM24679 H2 HOH B3971 -10.871 25.145 27.202 1.00 0.00 H +HETATM24680 O HOH B3972 -17.637 20.223 33.767 1.00 0.00 O +HETATM24681 H1 HOH B3972 -16.701 20.026 33.729 1.00 0.00 H +HETATM24682 H2 HOH B3972 -18.041 19.412 34.076 1.00 0.00 H +HETATM24683 O HOH B3973 -15.484 30.230 18.454 1.00 0.00 O +HETATM24684 H1 HOH B3973 -16.089 29.592 18.832 1.00 0.00 H +HETATM24685 H2 HOH B3973 -15.600 31.016 18.988 1.00 0.00 H +HETATM24686 O HOH B3974 -10.928 10.378 21.980 1.00 0.00 O +HETATM24687 H1 HOH B3974 -10.111 10.357 22.477 1.00 0.00 H +HETATM24688 H2 HOH B3974 -10.654 10.324 21.064 1.00 0.00 H +HETATM24689 O HOH B3975 -16.241 27.136 26.539 1.00 0.00 O +HETATM24690 H1 HOH B3975 -16.260 28.054 26.266 1.00 0.00 H +HETATM24691 H2 HOH B3975 -16.375 27.165 27.486 1.00 0.00 H +HETATM24692 O HOH B3976 -12.511 18.685 17.673 1.00 0.00 O +HETATM24693 H1 HOH B3976 -12.899 19.516 17.401 1.00 0.00 H +HETATM24694 H2 HOH B3976 -11.567 18.840 17.647 1.00 0.00 H +HETATM24695 O HOH B3977 -15.590 24.641 27.367 1.00 0.00 O +HETATM24696 H1 HOH B3977 -16.473 24.486 27.704 1.00 0.00 H +HETATM24697 H2 HOH B3977 -15.642 25.500 26.947 1.00 0.00 H +HETATM24698 O HOH B3978 1.404 25.391 32.450 1.00 0.00 O +HETATM24699 H1 HOH B3978 2.223 25.266 31.971 1.00 0.00 H +HETATM24700 H2 HOH B3978 1.459 24.778 33.183 1.00 0.00 H +HETATM24701 O HOH B3979 -9.640 14.844 23.591 1.00 0.00 O +HETATM24702 H1 HOH B3979 -9.084 14.068 23.522 1.00 0.00 H +HETATM24703 H2 HOH B3979 -9.104 15.483 24.061 1.00 0.00 H +HETATM24704 O HOH B3980 3.081 22.295 29.506 1.00 0.00 O +HETATM24705 H1 HOH B3980 2.596 21.475 29.593 1.00 0.00 H +HETATM24706 H2 HOH B3980 3.944 22.031 29.187 1.00 0.00 H +HETATM24707 O HOH B3981 -4.568 20.767 25.674 1.00 0.00 O +HETATM24708 H1 HOH B3981 -3.665 21.076 25.596 1.00 0.00 H +HETATM24709 H2 HOH B3981 -5.083 21.403 25.177 1.00 0.00 H +HETATM24710 O HOH B3982 -10.696 21.854 25.166 1.00 0.00 O +HETATM24711 H1 HOH B3982 -11.414 22.261 25.652 1.00 0.00 H +HETATM24712 H2 HOH B3982 -10.981 20.951 25.029 1.00 0.00 H +HETATM24713 O HOH B3983 -19.940 9.784 26.007 1.00 0.00 O +HETATM24714 H1 HOH B3983 -19.418 10.143 26.724 1.00 0.00 H +HETATM24715 H2 HOH B3983 -20.664 10.402 25.904 1.00 0.00 H +HETATM24716 O HOH B3984 -21.174 25.101 24.850 1.00 0.00 O +HETATM24717 H1 HOH B3984 -21.772 25.228 24.114 1.00 0.00 H +HETATM24718 H2 HOH B3984 -21.646 24.521 25.446 1.00 0.00 H +HETATM24719 O HOH B3985 -10.880 20.062 32.276 1.00 0.00 O +HETATM24720 H1 HOH B3985 -10.254 20.776 32.396 1.00 0.00 H +HETATM24721 H2 HOH B3985 -10.361 19.349 31.901 1.00 0.00 H +HETATM24722 O HOH B3986 4.430 16.566 31.972 1.00 0.00 O +HETATM24723 H1 HOH B3986 4.223 16.154 31.134 1.00 0.00 H +HETATM24724 H2 HOH B3986 3.606 16.965 32.253 1.00 0.00 H +HETATM24725 O HOH B3987 -22.178 12.247 31.875 1.00 0.00 O +HETATM24726 H1 HOH B3987 -22.386 11.829 31.039 1.00 0.00 H +HETATM24727 H2 HOH B3987 -21.613 12.984 31.640 1.00 0.00 H +HETATM24728 O HOH B3988 -4.018 11.006 31.249 1.00 0.00 O +HETATM24729 H1 HOH B3988 -3.127 10.879 30.923 1.00 0.00 H +HETATM24730 H2 HOH B3988 -4.044 11.923 31.524 1.00 0.00 H +HETATM24731 O HOH B3989 -11.419 28.005 21.566 1.00 0.00 O +HETATM24732 H1 HOH B3989 -11.546 28.292 22.470 1.00 0.00 H +HETATM24733 H2 HOH B3989 -10.486 28.141 21.400 1.00 0.00 H +HETATM24734 O HOH B3990 -13.164 23.045 26.486 1.00 0.00 O +HETATM24735 H1 HOH B3990 -12.879 23.000 27.398 1.00 0.00 H +HETATM24736 H2 HOH B3990 -13.903 23.653 26.495 1.00 0.00 H +HETATM24737 O HOH B3991 -19.083 26.411 18.099 1.00 0.00 O +HETATM24738 H1 HOH B3991 -18.174 26.215 18.328 1.00 0.00 H +HETATM24739 H2 HOH B3991 -19.277 25.825 17.368 1.00 0.00 H +HETATM24740 O HOH B3992 -18.411 11.110 27.694 1.00 0.00 O +HETATM24741 H1 HOH B3992 -17.663 11.705 27.738 1.00 0.00 H +HETATM24742 H2 HOH B3992 -19.170 11.664 27.878 1.00 0.00 H +HETATM24743 O HOH B3993 -10.335 19.116 26.887 1.00 0.00 O +HETATM24744 H1 HOH B3993 -11.286 19.042 26.805 1.00 0.00 H +HETATM24745 H2 HOH B3993 -9.995 18.333 26.453 1.00 0.00 H +HETATM24746 O HOH B3994 -6.446 23.709 30.995 1.00 0.00 O +HETATM24747 H1 HOH B3994 -7.399 23.729 31.075 1.00 0.00 H +HETATM24748 H2 HOH B3994 -6.127 23.958 31.863 1.00 0.00 H +HETATM24749 O HOH B3995 -6.408 14.592 17.189 1.00 0.00 O +HETATM24750 H1 HOH B3995 -7.320 14.860 17.305 1.00 0.00 H +HETATM24751 H2 HOH B3995 -6.174 14.173 18.018 1.00 0.00 H +HETATM24752 O HOH B3996 -18.290 21.570 19.981 1.00 0.00 O +HETATM24753 H1 HOH B3996 -19.110 22.063 19.944 1.00 0.00 H +HETATM24754 H2 HOH B3996 -17.652 22.192 20.330 1.00 0.00 H +HETATM24755 O HOH B3997 -8.276 20.561 26.437 1.00 0.00 O +HETATM24756 H1 HOH B3997 -9.065 20.172 26.814 1.00 0.00 H +HETATM24757 H2 HOH B3997 -8.039 19.976 25.718 1.00 0.00 H +HETATM24758 O HOH B3998 -12.492 21.755 19.995 1.00 0.00 O +HETATM24759 H1 HOH B3998 -12.776 21.777 20.908 1.00 0.00 H +HETATM24760 H2 HOH B3998 -12.088 20.894 19.889 1.00 0.00 H +HETATM24761 O HOH B3999 -13.769 27.991 29.173 1.00 0.00 O +HETATM24762 H1 HOH B3999 -14.701 27.828 29.316 1.00 0.00 H +HETATM24763 H2 HOH B3999 -13.688 28.945 29.178 1.00 0.00 H +HETATM24764 O HOH B4000 -7.570 30.381 32.824 1.00 0.00 O +HETATM24765 H1 HOH B4000 -6.831 29.787 32.693 1.00 0.00 H +HETATM24766 H2 HOH B4000 -7.652 30.850 31.993 1.00 0.00 H +HETATM24767 O HOH B4001 -17.990 13.692 23.133 1.00 0.00 O +HETATM24768 H1 HOH B4001 -17.548 13.975 23.933 1.00 0.00 H +HETATM24769 H2 HOH B4001 -17.595 14.222 22.440 1.00 0.00 H +HETATM24770 O HOH B4002 -3.379 26.631 18.341 1.00 0.00 O +HETATM24771 H1 HOH B4002 -3.022 27.505 18.182 1.00 0.00 H +HETATM24772 H2 HOH B4002 -3.967 26.744 19.087 1.00 0.00 H +HETATM24773 O HOH B4003 2.781 22.901 33.385 1.00 0.00 O +HETATM24774 H1 HOH B4003 3.129 22.315 34.057 1.00 0.00 H +HETATM24775 H2 HOH B4003 2.099 22.389 32.950 1.00 0.00 H +HETATM24776 O HOH B4004 4.110 20.749 26.496 1.00 0.00 O +HETATM24777 H1 HOH B4004 4.524 20.989 27.325 1.00 0.00 H +HETATM24778 H2 HOH B4004 4.530 21.312 25.846 1.00 0.00 H +HETATM24779 O HOH B4005 -9.473 36.383 25.722 1.00 0.00 O +HETATM24780 H1 HOH B4005 -9.536 36.639 26.643 1.00 0.00 H +HETATM24781 H2 HOH B4005 -9.525 35.427 25.735 1.00 0.00 H +HETATM24782 O HOH B4006 -17.940 19.055 26.523 1.00 0.00 O +HETATM24783 H1 HOH B4006 -18.718 19.610 26.466 1.00 0.00 H +HETATM24784 H2 HOH B4006 -18.179 18.257 26.051 1.00 0.00 H +HETATM24785 O HOH B4007 -6.398 20.010 21.195 1.00 0.00 O +HETATM24786 H1 HOH B4007 -5.808 20.754 21.320 1.00 0.00 H +HETATM24787 H2 HOH B4007 -6.146 19.387 21.876 1.00 0.00 H +HETATM24788 O HOH B4008 -9.808 21.146 29.360 1.00 0.00 O +HETATM24789 H1 HOH B4008 -9.059 21.736 29.271 1.00 0.00 H +HETATM24790 H2 HOH B4008 -9.530 20.339 28.926 1.00 0.00 H +HETATM24791 O HOH B4009 -18.477 29.163 27.352 1.00 0.00 O +HETATM24792 H1 HOH B4009 -19.140 29.408 27.997 1.00 0.00 H +HETATM24793 H2 HOH B4009 -18.949 28.627 26.715 1.00 0.00 H +HETATM24794 O HOH B4010 -13.839 14.651 27.940 1.00 0.00 O +HETATM24795 H1 HOH B4010 -13.925 15.322 27.262 1.00 0.00 H +HETATM24796 H2 HOH B4010 -12.992 14.829 28.348 1.00 0.00 H +HETATM24797 O HOH B4011 -15.999 33.278 30.041 1.00 0.00 O +HETATM24798 H1 HOH B4011 -15.208 33.748 29.777 1.00 0.00 H +HETATM24799 H2 HOH B4011 -16.718 33.812 29.704 1.00 0.00 H +HETATM24800 O HOH B4012 -16.370 23.615 21.142 1.00 0.00 O +HETATM24801 H1 HOH B4012 -15.688 24.229 20.871 1.00 0.00 H +HETATM24802 H2 HOH B4012 -16.446 23.742 22.088 1.00 0.00 H +HETATM24803 O HOH B4013 -15.780 29.822 28.512 1.00 0.00 O +HETATM24804 H1 HOH B4013 -16.680 29.497 28.477 1.00 0.00 H +HETATM24805 H2 HOH B4013 -15.871 30.769 28.620 1.00 0.00 H +HETATM24806 O HOH B4014 -15.866 39.364 21.575 1.00 0.00 O +HETATM24807 H1 HOH B4014 -15.112 39.630 21.048 1.00 0.00 H +HETATM24808 H2 HOH B4014 -15.710 39.760 22.432 1.00 0.00 H +HETATM24809 O HOH B4015 -20.334 37.070 26.808 1.00 0.00 O +HETATM24810 H1 HOH B4015 -19.399 36.862 26.810 1.00 0.00 H +HETATM24811 H2 HOH B4015 -20.372 38.001 26.590 1.00 0.00 H +HETATM24812 O HOH B4016 -6.515 15.611 23.175 1.00 0.00 O +HETATM24813 H1 HOH B4016 -5.598 15.426 22.973 1.00 0.00 H +HETATM24814 H2 HOH B4016 -7.004 15.221 22.451 1.00 0.00 H +HETATM24815 O HOH B4017 0.449 17.244 25.465 1.00 0.00 O +HETATM24816 H1 HOH B4017 0.559 16.545 24.820 1.00 0.00 H +HETATM24817 H2 HOH B4017 1.127 17.882 25.245 1.00 0.00 H +HETATM24818 O HOH B4018 -14.722 21.656 24.731 1.00 0.00 O +HETATM24819 H1 HOH B4018 -13.968 22.092 25.128 1.00 0.00 H +HETATM24820 H2 HOH B4018 -15.094 21.128 25.437 1.00 0.00 H +HETATM24821 O HOH B4019 -6.033 18.450 33.871 1.00 0.00 O +HETATM24822 H1 HOH B4019 -6.177 19.265 34.352 1.00 0.00 H +HETATM24823 H2 HOH B4019 -5.117 18.230 34.040 1.00 0.00 H +HETATM24824 O HOH B4020 -16.548 19.519 18.757 1.00 0.00 O +HETATM24825 H1 HOH B4020 -15.673 19.209 18.989 1.00 0.00 H +HETATM24826 H2 HOH B4020 -17.002 19.608 19.595 1.00 0.00 H +HETATM24827 O HOH B4021 2.761 23.304 23.431 1.00 0.00 O +HETATM24828 H1 HOH B4021 1.841 23.538 23.309 1.00 0.00 H +HETATM24829 H2 HOH B4021 3.159 24.088 23.809 1.00 0.00 H +HETATM24830 O HOH B4022 -18.996 15.665 21.395 1.00 0.00 O +HETATM24831 H1 HOH B4022 -18.434 16.407 21.172 1.00 0.00 H +HETATM24832 H2 HOH B4022 -19.245 15.818 22.307 1.00 0.00 H +HETATM24833 O HOH B4023 -0.785 21.090 20.196 1.00 0.00 O +HETATM24834 H1 HOH B4023 -1.677 21.436 20.178 1.00 0.00 H +HETATM24835 H2 HOH B4023 -0.260 21.758 19.755 1.00 0.00 H +HETATM24836 O HOH B4024 -4.245 27.228 34.112 1.00 0.00 O +HETATM24837 H1 HOH B4024 -3.515 27.831 33.973 1.00 0.00 H +HETATM24838 H2 HOH B4024 -4.107 26.883 34.994 1.00 0.00 H +HETATM24839 O HOH B4025 -6.649 18.829 31.386 1.00 0.00 O +HETATM24840 H1 HOH B4025 -6.164 19.654 31.388 1.00 0.00 H +HETATM24841 H2 HOH B4025 -6.609 18.525 32.293 1.00 0.00 H +HETATM24842 O HOH B4026 -7.313 14.105 20.549 1.00 0.00 O +HETATM24843 H1 HOH B4026 -7.049 13.242 20.868 1.00 0.00 H +HETATM24844 H2 HOH B4026 -8.039 13.927 19.950 1.00 0.00 H +HETATM24845 O HOH B4027 -15.072 14.563 33.534 1.00 0.00 O +HETATM24846 H1 HOH B4027 -15.894 14.580 33.044 1.00 0.00 H +HETATM24847 H2 HOH B4027 -15.341 14.524 34.452 1.00 0.00 H +HETATM24848 O HOH B4028 -14.087 19.701 29.453 1.00 0.00 O +HETATM24849 H1 HOH B4028 -13.531 18.929 29.345 1.00 0.00 H +HETATM24850 H2 HOH B4028 -14.189 19.792 30.401 1.00 0.00 H +HETATM24851 O HOH B4029 4.459 17.086 19.143 1.00 0.00 O +HETATM24852 H1 HOH B4029 4.498 16.792 20.053 1.00 0.00 H +HETATM24853 H2 HOH B4029 5.168 16.611 18.708 1.00 0.00 H +HETATM24854 O HOH B4030 -2.795 19.907 30.413 1.00 0.00 O +HETATM24855 H1 HOH B4030 -3.570 20.329 30.784 1.00 0.00 H +HETATM24856 H2 HOH B4030 -2.672 20.333 29.565 1.00 0.00 H +HETATM24857 O HOH B4031 -18.698 33.434 16.937 1.00 0.00 O +HETATM24858 H1 HOH B4031 -18.277 33.683 17.760 1.00 0.00 H +HETATM24859 H2 HOH B4031 -17.988 33.079 16.403 1.00 0.00 H +HETATM24860 O HOH B4032 -21.344 28.082 18.288 1.00 0.00 O +HETATM24861 H1 HOH B4032 -21.215 29.030 18.317 1.00 0.00 H +HETATM24862 H2 HOH B4032 -20.499 27.733 18.007 1.00 0.00 H +HETATM24863 O HOH B4033 -20.817 22.596 20.130 1.00 0.00 O +HETATM24864 H1 HOH B4033 -21.650 22.228 20.427 1.00 0.00 H +HETATM24865 H2 HOH B4033 -20.910 23.539 20.266 1.00 0.00 H +HETATM24866 O HOH B4034 -4.256 13.651 31.882 1.00 0.00 O +HETATM24867 H1 HOH B4034 -3.764 14.315 31.399 1.00 0.00 H +HETATM24868 H2 HOH B4034 -5.108 13.620 31.447 1.00 0.00 H +HETATM24869 O HOH B4035 -21.736 19.002 29.510 1.00 0.00 O +HETATM24870 H1 HOH B4035 -22.247 19.623 30.028 1.00 0.00 H +HETATM24871 H2 HOH B4035 -22.388 18.421 29.120 1.00 0.00 H +HETATM24872 O HOH B4036 -14.252 11.577 20.267 1.00 0.00 O +HETATM24873 H1 HOH B4036 -14.802 11.648 19.486 1.00 0.00 H +HETATM24874 H2 HOH B4036 -13.398 11.908 19.989 1.00 0.00 H +HETATM24875 O HOH B4037 0.396 15.884 34.001 1.00 0.00 O +HETATM24876 H1 HOH B4037 -0.543 15.844 33.819 1.00 0.00 H +HETATM24877 H2 HOH B4037 0.810 15.555 33.203 1.00 0.00 H +HETATM24878 O HOH B4038 -19.215 21.283 31.973 1.00 0.00 O +HETATM24879 H1 HOH B4038 -19.979 20.863 32.367 1.00 0.00 H +HETATM24880 H2 HOH B4038 -18.465 20.837 32.368 1.00 0.00 H +HETATM24881 O HOH B4039 -16.570 26.358 23.919 1.00 0.00 O +HETATM24882 H1 HOH B4039 -16.757 25.428 24.044 1.00 0.00 H +HETATM24883 H2 HOH B4039 -16.539 26.719 24.805 1.00 0.00 H +HETATM24884 O HOH B4040 -11.338 24.216 20.096 1.00 0.00 O +HETATM24885 H1 HOH B4040 -10.942 24.491 19.270 1.00 0.00 H +HETATM24886 H2 HOH B4040 -11.770 23.387 19.891 1.00 0.00 H +HETATM24887 O HOH B4041 -17.161 17.820 22.241 1.00 0.00 O +HETATM24888 H1 HOH B4041 -17.730 18.572 22.406 1.00 0.00 H +HETATM24889 H2 HOH B4041 -16.403 17.963 22.807 1.00 0.00 H +HETATM24890 O HOH B4042 5.744 17.979 28.277 1.00 0.00 O +HETATM24891 H1 HOH B4042 5.821 17.065 28.002 1.00 0.00 H +HETATM24892 H2 HOH B4042 4.922 18.278 27.889 1.00 0.00 H +HETATM24893 O HOH B4043 -19.477 28.667 23.346 1.00 0.00 O +HETATM24894 H1 HOH B4043 -19.080 29.512 23.559 1.00 0.00 H +HETATM24895 H2 HOH B4043 -18.963 28.340 22.608 1.00 0.00 H +HETATM24896 O HOH B4044 -23.494 38.947 18.072 1.00 0.00 O +HETATM24897 H1 HOH B4044 -23.194 39.459 17.321 1.00 0.00 H +HETATM24898 H2 HOH B4044 -23.334 38.037 17.822 1.00 0.00 H +HETATM24899 O HOH B4045 -17.463 14.384 32.326 1.00 0.00 O +HETATM24900 H1 HOH B4045 -17.945 14.936 31.711 1.00 0.00 H +HETATM24901 H2 HOH B4045 -18.090 14.199 33.025 1.00 0.00 H +HETATM24902 O HOH B4046 -8.220 26.649 23.768 1.00 0.00 O +HETATM24903 H1 HOH B4046 -8.925 26.355 23.190 1.00 0.00 H +HETATM24904 H2 HOH B4046 -8.662 26.891 24.582 1.00 0.00 H +HETATM24905 O HOH B4047 -8.929 9.975 30.084 1.00 0.00 O +HETATM24906 H1 HOH B4047 -8.264 9.325 30.313 1.00 0.00 H +HETATM24907 H2 HOH B4047 -8.784 10.694 30.698 1.00 0.00 H +HETATM24908 O HOH B4048 -9.976 28.009 27.595 1.00 0.00 O +HETATM24909 H1 HOH B4048 -10.001 27.957 28.550 1.00 0.00 H +HETATM24910 H2 HOH B4048 -10.085 27.103 27.303 1.00 0.00 H +HETATM24911 O HOH B4049 -9.739 32.957 27.021 1.00 0.00 O +HETATM24912 H1 HOH B4049 -9.551 33.422 26.205 1.00 0.00 H +HETATM24913 H2 HOH B4049 -9.616 32.033 26.804 1.00 0.00 H +HETATM24914 O HOH B4050 -9.056 21.869 33.189 1.00 0.00 O +HETATM24915 H1 HOH B4050 -9.437 22.627 33.633 1.00 0.00 H +HETATM24916 H2 HOH B4050 -8.199 21.756 33.600 1.00 0.00 H +HETATM24917 O HOH B4051 -14.656 27.078 17.499 1.00 0.00 O +HETATM24918 H1 HOH B4051 -13.891 26.703 17.063 1.00 0.00 H +HETATM24919 H2 HOH B4051 -14.294 27.575 18.233 1.00 0.00 H +HETATM24920 O HOH B4052 -9.985 30.749 17.906 1.00 0.00 O +HETATM24921 H1 HOH B4052 -10.855 31.034 17.627 1.00 0.00 H +HETATM24922 H2 HOH B4052 -9.523 30.555 17.091 1.00 0.00 H +HETATM24923 O HOH B4053 -13.595 19.781 32.210 1.00 0.00 O +HETATM24924 H1 HOH B4053 -12.662 19.974 32.116 1.00 0.00 H +HETATM24925 H2 HOH B4053 -13.625 19.003 32.766 1.00 0.00 H +HETATM24926 O HOH B4054 -4.544 25.563 29.942 1.00 0.00 O +HETATM24927 H1 HOH B4054 -3.785 25.515 30.523 1.00 0.00 H +HETATM24928 H2 HOH B4054 -5.078 24.805 30.181 1.00 0.00 H +HETATM24929 O HOH B4055 2.558 21.722 18.716 1.00 0.00 O +HETATM24930 H1 HOH B4055 2.549 22.297 19.482 1.00 0.00 H +HETATM24931 H2 HOH B4055 3.262 21.098 18.891 1.00 0.00 H +HETATM24932 O HOH B4056 -8.538 13.125 18.348 1.00 0.00 O +HETATM24933 H1 HOH B4056 -7.979 12.349 18.310 1.00 0.00 H +HETATM24934 H2 HOH B4056 -8.883 13.216 17.460 1.00 0.00 H +HETATM24935 O HOH B4057 -10.479 29.534 34.105 1.00 0.00 O +HETATM24936 H1 HOH B4057 -10.552 30.339 33.592 1.00 0.00 H +HETATM24937 H2 HOH B4057 -9.667 29.128 33.800 1.00 0.00 H +HETATM24938 O HOH B4058 -13.853 16.992 32.782 1.00 0.00 O +HETATM24939 H1 HOH B4058 -13.828 16.138 33.214 1.00 0.00 H +HETATM24940 H2 HOH B4058 -14.231 16.814 31.921 1.00 0.00 H +HETATM24941 O HOH B4059 -7.473 39.758 22.533 1.00 0.00 O +HETATM24942 H1 HOH B4059 -7.622 39.023 23.129 1.00 0.00 H +HETATM24943 H2 HOH B4059 -7.756 39.434 21.678 1.00 0.00 H +HETATM24944 O HOH B4060 -14.542 37.043 22.256 1.00 0.00 O +HETATM24945 H1 HOH B4060 -15.439 37.261 22.002 1.00 0.00 H +HETATM24946 H2 HOH B4060 -14.004 37.357 21.529 1.00 0.00 H +HETATM24947 O HOH B4061 -23.250 15.868 26.496 1.00 0.00 O +HETATM24948 H1 HOH B4061 -23.723 16.135 25.708 1.00 0.00 H +HETATM24949 H2 HOH B4061 -22.451 16.395 26.487 1.00 0.00 H +HETATM24950 O HOH B4062 -13.285 35.521 24.180 1.00 0.00 O +HETATM24951 H1 HOH B4062 -13.478 36.003 24.983 1.00 0.00 H +HETATM24952 H2 HOH B4062 -13.612 36.084 23.478 1.00 0.00 H +HETATM24953 O HOH B4063 -21.697 28.597 27.831 1.00 0.00 O +HETATM24954 H1 HOH B4063 -21.188 29.144 28.429 1.00 0.00 H +HETATM24955 H2 HOH B4063 -21.317 28.767 26.969 1.00 0.00 H +HETATM24956 O HOH B4064 -10.405 25.346 22.646 1.00 0.00 O +HETATM24957 H1 HOH B4064 -10.254 24.408 22.532 1.00 0.00 H +HETATM24958 H2 HOH B4064 -10.989 25.584 21.926 1.00 0.00 H +HETATM24959 O HOH B4065 -22.204 14.491 28.945 1.00 0.00 O +HETATM24960 H1 HOH B4065 -22.680 14.832 28.188 1.00 0.00 H +HETATM24961 H2 HOH B4065 -22.528 15.005 29.684 1.00 0.00 H +HETATM24962 O HOH B4066 -14.650 37.884 25.471 1.00 0.00 O +HETATM24963 H1 HOH B4066 -14.950 37.876 24.563 1.00 0.00 H +HETATM24964 H2 HOH B4066 -15.225 38.512 25.908 1.00 0.00 H +HETATM24965 O HOH B4067 3.681 35.704 29.060 1.00 0.00 O +HETATM24966 H1 HOH B4067 3.877 36.545 29.473 1.00 0.00 H +HETATM24967 H2 HOH B4067 2.727 35.692 28.980 1.00 0.00 H +HETATM24968 O HOH B4068 -10.512 16.553 19.325 1.00 0.00 O +HETATM24969 H1 HOH B4068 -11.304 17.016 19.049 1.00 0.00 H +HETATM24970 H2 HOH B4068 -10.821 15.908 19.961 1.00 0.00 H +HETATM24971 O HOH B4069 -13.866 29.681 22.965 1.00 0.00 O +HETATM24972 H1 HOH B4069 -14.516 29.328 22.358 1.00 0.00 H +HETATM24973 H2 HOH B4069 -14.377 30.192 23.593 1.00 0.00 H +HETATM24974 O HOH B4070 -11.281 14.940 21.519 1.00 0.00 O +HETATM24975 H1 HOH B4070 -10.689 14.931 22.271 1.00 0.00 H +HETATM24976 H2 HOH B4070 -11.974 14.322 21.752 1.00 0.00 H +HETATM24977 O HOH B4071 -24.334 31.292 21.554 1.00 0.00 O +HETATM24978 H1 HOH B4071 -23.441 30.969 21.438 1.00 0.00 H +HETATM24979 H2 HOH B4071 -24.882 30.651 21.100 1.00 0.00 H +HETATM24980 O HOH B4072 -8.611 35.696 21.601 1.00 0.00 O +HETATM24981 H1 HOH B4072 -8.731 34.914 21.061 1.00 0.00 H +HETATM24982 H2 HOH B4072 -9.452 35.813 22.044 1.00 0.00 H +HETATM24983 O HOH B4073 -10.154 30.143 30.046 1.00 0.00 O +HETATM24984 H1 HOH B4073 -9.911 31.030 29.780 1.00 0.00 H +HETATM24985 H2 HOH B4073 -9.327 29.733 30.300 1.00 0.00 H +HETATM24986 O HOH B4074 -19.694 32.304 33.440 1.00 0.00 O +HETATM24987 H1 HOH B4074 -19.095 33.050 33.471 1.00 0.00 H +HETATM24988 H2 HOH B4074 -19.161 31.558 33.716 1.00 0.00 H +HETATM24989 O HOH B4075 -18.574 31.211 23.620 1.00 0.00 O +HETATM24990 H1 HOH B4075 -17.918 31.594 24.202 1.00 0.00 H +HETATM24991 H2 HOH B4075 -19.390 31.249 24.119 1.00 0.00 H +HETATM24992 O HOH B4076 -6.887 37.486 24.595 1.00 0.00 O +HETATM24993 H1 HOH B4076 -7.733 37.103 24.825 1.00 0.00 H +HETATM24994 H2 HOH B4076 -6.500 36.863 23.980 1.00 0.00 H +HETATM24995 O HOH B4077 -22.062 28.601 22.379 1.00 0.00 O +HETATM24996 H1 HOH B4077 -22.709 28.440 23.067 1.00 0.00 H +HETATM24997 H2 HOH B4077 -21.217 28.466 22.808 1.00 0.00 H +HETATM24998 O HOH B4078 -10.066 38.596 24.227 1.00 0.00 O +HETATM24999 H1 HOH B4078 -9.616 37.961 24.783 1.00 0.00 H +HETATM25000 H2 HOH B4078 -10.405 38.078 23.497 1.00 0.00 H +HETATM25001 O HOH B4079 -0.053 34.530 30.961 1.00 0.00 O +HETATM25002 H1 HOH B4079 0.525 33.797 30.753 1.00 0.00 H +HETATM25003 H2 HOH B4079 0.177 35.206 30.323 1.00 0.00 H +HETATM25004 O HOH B4080 -17.876 28.718 19.235 1.00 0.00 O +HETATM25005 H1 HOH B4080 -18.468 29.333 18.802 1.00 0.00 H +HETATM25006 H2 HOH B4080 -18.375 27.903 19.290 1.00 0.00 H +HETATM25007 O HOH B4081 -17.107 32.903 20.247 1.00 0.00 O +HETATM25008 H1 HOH B4081 -16.799 33.666 19.759 1.00 0.00 H +HETATM25009 H2 HOH B4081 -16.726 33.006 21.119 1.00 0.00 H +HETATM25010 O HOH B4082 -13.996 33.292 33.973 1.00 0.00 O +HETATM25011 H1 HOH B4082 -14.744 33.021 34.505 1.00 0.00 H +HETATM25012 H2 HOH B4082 -13.858 32.565 33.365 1.00 0.00 H +HETATM25013 O HOH B4083 -8.927 34.915 30.869 1.00 0.00 O +HETATM25014 H1 HOH B4083 -8.126 35.025 30.357 1.00 0.00 H +HETATM25015 H2 HOH B4083 -9.291 34.082 30.569 1.00 0.00 H +HETATM25016 O HOH B4084 -15.205 15.252 22.603 1.00 0.00 O +HETATM25017 H1 HOH B4084 -15.521 15.485 21.730 1.00 0.00 H +HETATM25018 H2 HOH B4084 -14.953 14.332 22.530 1.00 0.00 H +HETATM25019 O HOH B4085 -20.099 29.961 29.424 1.00 0.00 O +HETATM25020 H1 HOH B4085 -20.528 30.770 29.701 1.00 0.00 H +HETATM25021 H2 HOH B4085 -19.338 29.884 30.000 1.00 0.00 H +HETATM25022 O HOH B4086 -21.125 25.298 20.065 1.00 0.00 O +HETATM25023 H1 HOH B4086 -20.736 25.956 19.489 1.00 0.00 H +HETATM25024 H2 HOH B4086 -20.572 25.306 20.846 1.00 0.00 H +HETATM25025 O HOH B4087 -20.193 27.595 25.784 1.00 0.00 O +HETATM25026 H1 HOH B4087 -20.141 27.976 24.908 1.00 0.00 H +HETATM25027 H2 HOH B4087 -20.780 26.846 25.686 1.00 0.00 H +HETATM25028 O HOH B4088 -13.208 39.177 30.954 1.00 0.00 O +HETATM25029 H1 HOH B4088 -12.412 38.836 31.362 1.00 0.00 H +HETATM25030 H2 HOH B4088 -13.543 39.820 31.580 1.00 0.00 H +HETATM25031 O HOH B4089 -13.101 39.238 17.609 1.00 0.00 O +HETATM25032 H1 HOH B4089 -13.228 38.915 16.717 1.00 0.00 H +HETATM25033 H2 HOH B4089 -13.646 40.024 17.659 1.00 0.00 H +HETATM25034 O HOH B4090 -17.667 34.681 23.879 1.00 0.00 O +HETATM25035 H1 HOH B4090 -17.058 34.198 23.321 1.00 0.00 H +HETATM25036 H2 HOH B4090 -18.320 35.033 23.274 1.00 0.00 H +HETATM25037 O HOH B4091 -23.591 27.592 19.925 1.00 0.00 O +HETATM25038 H1 HOH B4091 -22.997 27.647 20.674 1.00 0.00 H +HETATM25039 H2 HOH B4091 -23.066 27.883 19.180 1.00 0.00 H +HETATM25040 O HOH B4092 -17.459 35.870 29.872 1.00 0.00 O +HETATM25041 H1 HOH B4092 -17.611 36.806 30.000 1.00 0.00 H +HETATM25042 H2 HOH B4092 -16.511 35.768 29.956 1.00 0.00 H +HETATM25043 O HOH B4093 -14.403 35.319 28.370 1.00 0.00 O +HETATM25044 H1 HOH B4093 -14.311 36.018 29.018 1.00 0.00 H +HETATM25045 H2 HOH B4093 -14.841 35.737 27.628 1.00 0.00 H +HETATM25046 O HOH B4094 -11.516 11.866 26.463 1.00 0.00 O +HETATM25047 H1 HOH B4094 -10.738 11.370 26.719 1.00 0.00 H +HETATM25048 H2 HOH B4094 -11.733 12.388 27.235 1.00 0.00 H +HETATM25049 O HOH B4095 -13.466 32.086 18.800 1.00 0.00 O +HETATM25050 H1 HOH B4095 -13.501 31.202 18.434 1.00 0.00 H +HETATM25051 H2 HOH B4095 -13.938 32.627 18.167 1.00 0.00 H +HETATM25052 O HOH B4096 -23.757 24.557 19.288 1.00 0.00 O +HETATM25053 H1 HOH B4096 -24.386 25.268 19.407 1.00 0.00 H +HETATM25054 H2 HOH B4096 -22.906 24.957 19.465 1.00 0.00 H +HETATM25055 O HOH B4097 -8.519 33.697 24.794 1.00 0.00 O +HETATM25056 H1 HOH B4097 -8.458 33.587 23.845 1.00 0.00 H +HETATM25057 H2 HOH B4097 -7.615 33.824 25.080 1.00 0.00 H +HETATM25058 O HOH B4098 -20.007 32.376 27.760 1.00 0.00 O +HETATM25059 H1 HOH B4098 -20.546 32.826 28.411 1.00 0.00 H +HETATM25060 H2 HOH B4098 -19.316 33.003 27.546 1.00 0.00 H +HETATM25061 O HOH B4099 -12.742 33.073 28.080 1.00 0.00 O +HETATM25062 H1 HOH B4099 -12.458 33.067 27.166 1.00 0.00 H +HETATM25063 H2 HOH B4099 -13.422 33.746 28.116 1.00 0.00 H +HETATM25064 O HOH B4100 -21.064 32.163 31.029 1.00 0.00 O +HETATM25065 H1 HOH B4100 -20.727 32.919 30.548 1.00 0.00 H +HETATM25066 H2 HOH B4100 -20.554 32.146 31.839 1.00 0.00 H +HETATM25067 O HOH B4101 -4.286 12.846 18.273 1.00 0.00 O +HETATM25068 H1 HOH B4101 -3.939 12.162 17.700 1.00 0.00 H +HETATM25069 H2 HOH B4101 -5.147 12.522 18.538 1.00 0.00 H +HETATM25070 O HOH B4102 -5.151 38.716 26.162 1.00 0.00 O +HETATM25071 H1 HOH B4102 -5.690 39.104 26.851 1.00 0.00 H +HETATM25072 H2 HOH B4102 -5.774 38.476 25.476 1.00 0.00 H +HETATM25073 O HOH B4103 -23.590 26.501 32.772 1.00 0.00 O +HETATM25074 H1 HOH B4103 -24.194 26.067 33.375 1.00 0.00 H +HETATM25075 H2 HOH B4103 -24.065 27.276 32.473 1.00 0.00 H +HETATM25076 O HOH B4104 -17.633 33.992 26.840 1.00 0.00 O +HETATM25077 H1 HOH B4104 -17.533 34.900 27.125 1.00 0.00 H +HETATM25078 H2 HOH B4104 -17.503 34.022 25.892 1.00 0.00 H +HETATM25079 O HOH B4105 -13.939 11.258 32.577 1.00 0.00 O +HETATM25080 H1 HOH B4105 -13.773 11.286 33.520 1.00 0.00 H +HETATM25081 H2 HOH B4105 -13.664 12.118 32.260 1.00 0.00 H +HETATM25082 O HOH B4106 1.966 18.335 31.562 1.00 0.00 O +HETATM25083 H1 HOH B4106 1.560 19.202 31.582 1.00 0.00 H +HETATM25084 H2 HOH B4106 1.228 17.725 31.555 1.00 0.00 H +HETATM25085 O HOH B4107 -21.266 31.760 25.035 1.00 0.00 O +HETATM25086 H1 HOH B4107 -20.953 32.517 25.531 1.00 0.00 H +HETATM25087 H2 HOH B4107 -22.220 31.837 25.056 1.00 0.00 H +HETATM25088 O HOH B4108 -17.310 31.264 26.132 1.00 0.00 O +HETATM25089 H1 HOH B4108 -17.109 32.026 26.676 1.00 0.00 H +HETATM25090 H2 HOH B4108 -17.823 30.691 26.702 1.00 0.00 H +HETATM25091 O HOH B4109 -12.306 38.701 26.559 1.00 0.00 O +HETATM25092 H1 HOH B4109 -13.144 38.353 26.253 1.00 0.00 H +HETATM25093 H2 HOH B4109 -11.851 38.967 25.760 1.00 0.00 H +HETATM25094 O HOH B4110 -13.102 35.909 33.381 1.00 0.00 O +HETATM25095 H1 HOH B4110 -12.478 35.839 32.659 1.00 0.00 H +HETATM25096 H2 HOH B4110 -13.102 35.040 33.784 1.00 0.00 H +HETATM25097 O HOH B4111 -13.506 28.286 19.619 1.00 0.00 O +HETATM25098 H1 HOH B4111 -13.700 29.218 19.724 1.00 0.00 H +HETATM25099 H2 HOH B4111 -12.810 28.113 20.254 1.00 0.00 H +HETATM25100 O HOH B4112 -10.728 10.257 18.702 1.00 0.00 O +HETATM25101 H1 HOH B4112 -11.509 10.034 18.196 1.00 0.00 H +HETATM25102 H2 HOH B4112 -10.723 11.214 18.728 1.00 0.00 H +HETATM25103 O HOH B4113 -21.198 10.397 21.429 1.00 0.00 O +HETATM25104 H1 HOH B4113 -20.243 10.464 21.423 1.00 0.00 H +HETATM25105 H2 HOH B4113 -21.494 11.222 21.813 1.00 0.00 H +HETATM25106 O HOH B4114 -14.951 31.269 24.829 1.00 0.00 O +HETATM25107 H1 HOH B4114 -15.555 31.296 25.571 1.00 0.00 H +HETATM25108 H2 HOH B4114 -14.161 31.707 25.147 1.00 0.00 H +HETATM25109 O HOH B4115 4.483 33.727 27.317 1.00 0.00 O +HETATM25110 H1 HOH B4115 3.761 33.104 27.227 1.00 0.00 H +HETATM25111 H2 HOH B4115 4.174 34.361 27.964 1.00 0.00 H +HETATM25112 O HOH B4116 -16.378 31.136 31.515 1.00 0.00 O +HETATM25113 H1 HOH B4116 -15.480 31.146 31.846 1.00 0.00 H +HETATM25114 H2 HOH B4116 -16.394 31.816 30.842 1.00 0.00 H +HETATM25115 O HOH B4117 1.092 34.985 25.438 1.00 0.00 O +HETATM25116 H1 HOH B4117 0.205 35.233 25.179 1.00 0.00 H +HETATM25117 H2 HOH B4117 1.529 34.764 24.615 1.00 0.00 H +HETATM25118 O HOH B4118 -11.421 11.119 29.390 1.00 0.00 O +HETATM25119 H1 HOH B4118 -10.798 10.419 29.587 1.00 0.00 H +HETATM25120 H2 HOH B4118 -12.265 10.778 29.685 1.00 0.00 H +HETATM25121 O HOH B4119 5.471 36.710 25.804 1.00 0.00 O +HETATM25122 H1 HOH B4119 4.865 36.012 25.551 1.00 0.00 H +HETATM25123 H2 HOH B4119 6.060 36.298 26.436 1.00 0.00 H +HETATM25124 O HOH B4120 -11.098 35.835 22.419 1.00 0.00 O +HETATM25125 H1 HOH B4120 -11.294 35.669 23.341 1.00 0.00 H +HETATM25126 H2 HOH B4120 -11.859 35.498 21.947 1.00 0.00 H +HETATM25127 O HOH B4121 -10.404 33.010 29.606 1.00 0.00 O +HETATM25128 H1 HOH B4121 -11.311 32.932 29.308 1.00 0.00 H +HETATM25129 H2 HOH B4121 -9.897 33.126 28.803 1.00 0.00 H +HETATM25130 O HOH B4122 -9.871 22.666 22.727 1.00 0.00 O +HETATM25131 H1 HOH B4122 -9.999 22.488 23.659 1.00 0.00 H +HETATM25132 H2 HOH B4122 -10.754 22.655 22.357 1.00 0.00 H +HETATM25133 O HOH B4123 -13.476 29.564 26.792 1.00 0.00 O +HETATM25134 H1 HOH B4123 -14.268 29.621 27.326 1.00 0.00 H +HETATM25135 H2 HOH B4123 -12.762 29.747 27.403 1.00 0.00 H +HETATM25136 O HOH B4124 -5.346 24.512 22.461 1.00 0.00 O +HETATM25137 H1 HOH B4124 -5.193 25.355 22.887 1.00 0.00 H +HETATM25138 H2 HOH B4124 -5.550 23.914 23.180 1.00 0.00 H +HETATM25139 O HOH B4125 -17.603 38.287 31.088 1.00 0.00 O +HETATM25140 H1 HOH B4125 -17.012 39.020 31.262 1.00 0.00 H +HETATM25141 H2 HOH B4125 -18.408 38.512 31.554 1.00 0.00 H +HETATM25142 O HOH B4126 2.981 10.124 29.688 1.00 0.00 O +HETATM25143 H1 HOH B4126 3.138 9.487 30.385 1.00 0.00 H +HETATM25144 H2 HOH B4126 3.565 10.854 29.894 1.00 0.00 H +HETATM25145 O HOH B4127 -12.259 28.163 24.592 1.00 0.00 O +HETATM25146 H1 HOH B4127 -12.627 28.391 25.446 1.00 0.00 H +HETATM25147 H2 HOH B4127 -12.807 28.632 23.962 1.00 0.00 H +HETATM25148 O HOH B4128 0.291 29.389 29.340 1.00 0.00 O +HETATM25149 H1 HOH B4128 0.533 28.680 29.935 1.00 0.00 H +HETATM25150 H2 HOH B4128 -0.181 28.955 28.629 1.00 0.00 H +HETATM25151 O HOH B4129 -22.918 39.525 32.748 1.00 0.00 O +HETATM25152 H1 HOH B4129 -22.939 40.476 32.859 1.00 0.00 H +HETATM25153 H2 HOH B4129 -22.087 39.354 32.305 1.00 0.00 H +HETATM25154 O HOH B4130 -5.504 37.424 20.204 1.00 0.00 O +HETATM25155 H1 HOH B4130 -4.645 37.142 20.517 1.00 0.00 H +HETATM25156 H2 HOH B4130 -6.119 37.091 20.857 1.00 0.00 H +HETATM25157 O HOH B4131 -16.014 13.992 18.715 1.00 0.00 O +HETATM25158 H1 HOH B4131 -15.923 14.635 19.418 1.00 0.00 H +HETATM25159 H2 HOH B4131 -16.835 13.538 18.909 1.00 0.00 H +HETATM25160 O HOH B4132 -13.170 38.577 20.324 1.00 0.00 O +HETATM25161 H1 HOH B4132 -13.160 39.408 20.800 1.00 0.00 H +HETATM25162 H2 HOH B4132 -12.767 38.780 19.479 1.00 0.00 H +HETATM25163 O HOH B4133 -14.161 38.248 28.817 1.00 0.00 O +HETATM25164 H1 HOH B4133 -13.364 38.110 28.305 1.00 0.00 H +HETATM25165 H2 HOH B4133 -13.849 38.418 29.706 1.00 0.00 H +HETATM25166 O HOH B4134 -22.691 38.264 24.437 1.00 0.00 O +HETATM25167 H1 HOH B4134 -22.022 37.755 23.981 1.00 0.00 H +HETATM25168 H2 HOH B4134 -23.476 37.718 24.399 1.00 0.00 H +HETATM25169 O HOH B4135 1.552 32.575 30.059 1.00 0.00 O +HETATM25170 H1 HOH B4135 1.356 32.558 29.122 1.00 0.00 H +HETATM25171 H2 HOH B4135 1.710 31.660 30.289 1.00 0.00 H +HETATM25172 O HOH B4136 -5.062 36.491 30.887 1.00 0.00 O +HETATM25173 H1 HOH B4136 -4.761 36.689 31.774 1.00 0.00 H +HETATM25174 H2 HOH B4136 -5.010 35.537 30.823 1.00 0.00 H +HETATM25175 O HOH B4137 -21.018 34.523 25.921 1.00 0.00 O +HETATM25176 H1 HOH B4137 -20.616 35.359 26.156 1.00 0.00 H +HETATM25177 H2 HOH B4137 -21.854 34.763 25.520 1.00 0.00 H +HETATM25178 O HOH B4138 -22.959 36.569 17.251 1.00 0.00 O +HETATM25179 H1 HOH B4138 -22.183 36.882 16.786 1.00 0.00 H +HETATM25180 H2 HOH B4138 -23.137 35.710 16.869 1.00 0.00 H +HETATM25181 O HOH B4139 5.237 37.682 32.178 1.00 0.00 O +HETATM25182 H1 HOH B4139 5.733 36.948 31.814 1.00 0.00 H +HETATM25183 H2 HOH B4139 5.893 38.361 32.336 1.00 0.00 H +HETATM25184 O HOH B4140 -2.006 24.444 25.543 1.00 0.00 O +HETATM25185 H1 HOH B4140 -2.632 24.480 26.266 1.00 0.00 H +HETATM25186 H2 HOH B4140 -1.234 24.906 25.871 1.00 0.00 H +HETATM25187 O HOH B4141 -22.860 28.874 30.461 1.00 0.00 O +HETATM25188 H1 HOH B4141 -23.550 29.259 29.921 1.00 0.00 H +HETATM25189 H2 HOH B4141 -22.367 28.317 29.858 1.00 0.00 H +HETATM25190 O HOH B4142 -11.092 31.866 32.467 1.00 0.00 O +HETATM25191 H1 HOH B4142 -12.044 31.773 32.492 1.00 0.00 H +HETATM25192 H2 HOH B4142 -10.852 31.640 31.569 1.00 0.00 H +HETATM25193 O HOH B4143 -11.416 31.180 23.219 1.00 0.00 O +HETATM25194 H1 HOH B4143 -10.886 31.620 22.554 1.00 0.00 H +HETATM25195 H2 HOH B4143 -11.969 30.575 22.724 1.00 0.00 H +HETATM25196 O HOH B4144 -20.931 15.995 18.760 1.00 0.00 O +HETATM25197 H1 HOH B4144 -20.369 16.662 18.365 1.00 0.00 H +HETATM25198 H2 HOH B4144 -20.396 15.613 19.456 1.00 0.00 H +HETATM25199 O HOH B4145 -7.360 33.412 16.954 1.00 0.00 O +HETATM25200 H1 HOH B4145 -6.905 34.182 17.295 1.00 0.00 H +HETATM25201 H2 HOH B4145 -8.231 33.732 16.718 1.00 0.00 H +HETATM25202 O HOH B4146 -6.113 22.412 24.291 1.00 0.00 O +HETATM25203 H1 HOH B4146 -6.665 21.784 23.825 1.00 0.00 H +HETATM25204 H2 HOH B4146 -6.713 22.864 24.884 1.00 0.00 H +HETATM25205 O HOH B4147 -24.235 13.373 22.692 1.00 0.00 O +HETATM25206 H1 HOH B4147 -24.380 12.459 22.450 1.00 0.00 H +HETATM25207 H2 HOH B4147 -24.299 13.381 23.647 1.00 0.00 H +HETATM25208 O HOH B4148 -19.624 36.244 18.936 1.00 0.00 O +HETATM25209 H1 HOH B4148 -19.541 35.523 19.560 1.00 0.00 H +HETATM25210 H2 HOH B4148 -20.444 36.675 19.174 1.00 0.00 H +HETATM25211 O HOH B4149 -15.096 36.277 31.558 1.00 0.00 O +HETATM25212 H1 HOH B4149 -14.641 36.071 32.374 1.00 0.00 H +HETATM25213 H2 HOH B4149 -15.263 37.219 31.607 1.00 0.00 H +HETATM25214 O HOH B4150 -7.961 37.745 32.895 1.00 0.00 O +HETATM25215 H1 HOH B4150 -7.579 38.267 33.599 1.00 0.00 H +HETATM25216 H2 HOH B4150 -7.390 37.902 32.142 1.00 0.00 H +HETATM25217 O HOH B4151 -18.854 30.678 17.489 1.00 0.00 O +HETATM25218 H1 HOH B4151 -19.759 30.717 17.179 1.00 0.00 H +HETATM25219 H2 HOH B4151 -18.503 31.551 17.315 1.00 0.00 H +HETATM25220 O HOH B4152 -13.735 30.889 32.603 1.00 0.00 O +HETATM25221 H1 HOH B4152 -13.321 30.140 33.031 1.00 0.00 H +HETATM25222 H2 HOH B4152 -13.483 30.810 31.683 1.00 0.00 H +HETATM25223 O HOH B4153 -7.989 34.842 33.378 1.00 0.00 O +HETATM25224 H1 HOH B4153 -8.391 34.793 32.511 1.00 0.00 H +HETATM25225 H2 HOH B4153 -7.678 35.744 33.448 1.00 0.00 H +HETATM25226 O HOH B4154 -15.639 35.100 19.639 1.00 0.00 O +HETATM25227 H1 HOH B4154 -14.919 35.170 19.013 1.00 0.00 H +HETATM25228 H2 HOH B4154 -16.079 35.949 19.594 1.00 0.00 H +HETATM25229 O HOH B4155 -15.888 22.471 29.630 1.00 0.00 O +HETATM25230 H1 HOH B4155 -15.614 23.025 28.900 1.00 0.00 H +HETATM25231 H2 HOH B4155 -15.123 21.927 29.819 1.00 0.00 H +HETATM25232 O HOH B4156 -19.503 31.820 21.348 1.00 0.00 O +HETATM25233 H1 HOH B4156 -18.888 32.151 20.693 1.00 0.00 H +HETATM25234 H2 HOH B4156 -18.984 31.749 22.150 1.00 0.00 H +HETATM25235 O HOH B4157 -23.188 33.682 19.137 1.00 0.00 O +HETATM25236 H1 HOH B4157 -22.668 33.186 18.505 1.00 0.00 H +HETATM25237 H2 HOH B4157 -22.750 33.536 19.975 1.00 0.00 H +HETATM25238 O HOH B4158 2.129 33.224 20.745 1.00 0.00 O +HETATM25239 H1 HOH B4158 2.896 33.110 20.184 1.00 0.00 H +HETATM25240 H2 HOH B4158 1.781 34.082 20.504 1.00 0.00 H +HETATM25241 O HOH B4159 -5.885 17.842 18.462 1.00 0.00 O +HETATM25242 H1 HOH B4159 -5.172 18.196 18.993 1.00 0.00 H +HETATM25243 H2 HOH B4159 -6.321 18.614 18.100 1.00 0.00 H +HETATM25244 O HOH B4160 -9.919 30.724 20.633 1.00 0.00 O +HETATM25245 H1 HOH B4160 -10.004 30.581 19.690 1.00 0.00 H +HETATM25246 H2 HOH B4160 -9.349 30.016 20.932 1.00 0.00 H +HETATM25247 O HOH B4161 -8.574 38.537 20.108 1.00 0.00 O +HETATM25248 H1 HOH B4161 -8.710 37.611 19.908 1.00 0.00 H +HETATM25249 H2 HOH B4161 -9.242 38.994 19.597 1.00 0.00 H +HETATM25250 O HOH B4162 -15.286 10.990 18.030 1.00 0.00 O +HETATM25251 H1 HOH B4162 -15.970 10.320 18.006 1.00 0.00 H +HETATM25252 H2 HOH B4162 -15.699 11.768 17.657 1.00 0.00 H +HETATM25253 O HOH B4163 -16.339 38.982 27.392 1.00 0.00 O +HETATM25254 H1 HOH B4163 -15.760 38.660 28.082 1.00 0.00 H +HETATM25255 H2 HOH B4163 -16.861 39.663 27.816 1.00 0.00 H +HETATM25256 O HOH B4164 -11.539 26.675 30.720 1.00 0.00 O +HETATM25257 H1 HOH B4164 -11.907 25.795 30.792 1.00 0.00 H +HETATM25258 H2 HOH B4164 -12.178 27.160 30.197 1.00 0.00 H +HETATM25259 O HOH B4165 -9.701 17.610 22.210 1.00 0.00 O +HETATM25260 H1 HOH B4165 -9.009 17.489 21.560 1.00 0.00 H +HETATM25261 H2 HOH B4165 -9.972 16.721 22.439 1.00 0.00 H +HETATM25262 O HOH B4166 -12.129 16.160 24.732 1.00 0.00 O +HETATM25263 H1 HOH B4166 -11.308 15.733 24.489 1.00 0.00 H +HETATM25264 H2 HOH B4166 -12.795 15.716 24.207 1.00 0.00 H +HETATM25265 O HOH B4167 0.589 24.931 23.270 1.00 0.00 O +HETATM25266 H1 HOH B4167 -0.300 25.158 22.996 1.00 0.00 H +HETATM25267 H2 HOH B4167 1.120 25.684 23.012 1.00 0.00 H +HETATM25268 O HOH B4168 -4.995 17.360 29.647 1.00 0.00 O +HETATM25269 H1 HOH B4168 -4.808 17.793 28.814 1.00 0.00 H +HETATM25270 H2 HOH B4168 -5.392 18.042 30.189 1.00 0.00 H +HETATM25271 O HOH B4169 -0.935 17.914 31.455 1.00 0.00 O +HETATM25272 H1 HOH B4169 -1.309 18.282 30.654 1.00 0.00 H +HETATM25273 H2 HOH B4169 -1.301 17.031 31.507 1.00 0.00 H +HETATM25274 O HOH B4170 3.107 13.808 27.508 1.00 0.00 O +HETATM25275 H1 HOH B4170 2.965 14.108 26.611 1.00 0.00 H +HETATM25276 H2 HOH B4170 3.342 12.884 27.419 1.00 0.00 H +HETATM25277 O HOH B4171 -0.530 17.725 27.988 1.00 0.00 O +HETATM25278 H1 HOH B4171 -1.107 18.299 27.485 1.00 0.00 H +HETATM25279 H2 HOH B4171 0.131 17.438 27.358 1.00 0.00 H +HETATM25280 O HOH B4172 -0.232 11.164 27.797 1.00 0.00 O +HETATM25281 H1 HOH B4172 -1.148 11.283 28.047 1.00 0.00 H +HETATM25282 H2 HOH B4172 -0.262 10.556 27.059 1.00 0.00 H +HETATM25283 O HOH B4173 -5.749 14.704 29.363 1.00 0.00 O +HETATM25284 H1 HOH B4173 -5.179 14.297 28.710 1.00 0.00 H +HETATM25285 H2 HOH B4173 -5.375 15.575 29.499 1.00 0.00 H +HETATM25286 O HOH B4174 3.849 33.137 31.723 1.00 0.00 O +HETATM25287 H1 HOH B4174 3.192 33.267 31.040 1.00 0.00 H +HETATM25288 H2 HOH B4174 4.664 32.979 31.245 1.00 0.00 H +HETATM25289 O HOH B4175 3.389 12.599 20.804 1.00 0.00 O +HETATM25290 H1 HOH B4175 3.844 11.832 20.456 1.00 0.00 H +HETATM25291 H2 HOH B4175 2.669 12.749 20.192 1.00 0.00 H +HETATM25292 O HOH B4176 1.568 15.250 31.623 1.00 0.00 O +HETATM25293 H1 HOH B4176 1.787 15.653 30.783 1.00 0.00 H +HETATM25294 H2 HOH B4176 1.391 14.334 31.411 1.00 0.00 H +HETATM25295 O HOH B4177 1.079 16.784 22.354 1.00 0.00 O +HETATM25296 H1 HOH B4177 0.514 16.021 22.233 1.00 0.00 H +HETATM25297 H2 HOH B4177 1.392 16.993 21.473 1.00 0.00 H +HETATM25298 O HOH B4178 -23.909 32.705 30.113 1.00 0.00 O +HETATM25299 H1 HOH B4178 -24.159 31.797 29.943 1.00 0.00 H +HETATM25300 H2 HOH B4178 -23.012 32.650 30.442 1.00 0.00 H +HETATM25301 O HOH B4179 -5.906 33.618 26.043 1.00 0.00 O +HETATM25302 H1 HOH B4179 -5.534 34.430 25.701 1.00 0.00 H +HETATM25303 H2 HOH B4179 -5.457 32.925 25.559 1.00 0.00 H +HETATM25304 O HOH B4180 -7.664 16.820 20.741 1.00 0.00 O +HETATM25305 H1 HOH B4180 -7.175 17.329 20.094 1.00 0.00 H +HETATM25306 H2 HOH B4180 -7.587 15.914 20.441 1.00 0.00 H +HETATM25307 O HOH B4181 -18.941 18.739 30.201 1.00 0.00 O +HETATM25308 H1 HOH B4181 -19.827 18.658 30.553 1.00 0.00 H +HETATM25309 H2 HOH B4181 -18.965 19.537 29.672 1.00 0.00 H +HETATM25310 O HOH B4182 5.161 10.514 20.231 1.00 0.00 O +HETATM25311 H1 HOH B4182 5.824 10.577 19.544 1.00 0.00 H +HETATM25312 H2 HOH B4182 4.771 9.648 20.109 1.00 0.00 H +HETATM25313 O HOH B4183 -5.251 21.135 30.691 1.00 0.00 O +HETATM25314 H1 HOH B4183 -5.641 21.213 29.820 1.00 0.00 H +HETATM25315 H2 HOH B4183 -5.609 21.874 31.182 1.00 0.00 H +HETATM25316 O HOH B4184 -23.129 35.196 27.944 1.00 0.00 O +HETATM25317 H1 HOH B4184 -22.488 34.613 27.537 1.00 0.00 H +HETATM25318 H2 HOH B4184 -23.931 34.676 27.992 1.00 0.00 H +HETATM25319 O HOH B4185 -23.813 13.251 18.961 1.00 0.00 O +HETATM25320 H1 HOH B4185 -23.468 13.756 18.225 1.00 0.00 H +HETATM25321 H2 HOH B4185 -24.752 13.184 18.787 1.00 0.00 H +HETATM25322 O HOH B4186 1.081 32.815 23.202 1.00 0.00 O +HETATM25323 H1 HOH B4186 1.792 32.406 23.696 1.00 0.00 H +HETATM25324 H2 HOH B4186 1.454 32.979 22.336 1.00 0.00 H +HETATM25325 O HOH B4187 -4.543 21.976 21.695 1.00 0.00 O +HETATM25326 H1 HOH B4187 -4.084 22.136 22.519 1.00 0.00 H +HETATM25327 H2 HOH B4187 -4.817 22.844 21.400 1.00 0.00 H +HETATM25328 O HOH B4188 1.189 20.946 32.330 1.00 0.00 O +HETATM25329 H1 HOH B4188 0.747 20.411 32.989 1.00 0.00 H +HETATM25330 H2 HOH B4188 0.487 21.456 31.925 1.00 0.00 H +HETATM25331 O HOH B4189 -22.676 24.377 22.509 1.00 0.00 O +HETATM25332 H1 HOH B4189 -23.298 24.327 21.782 1.00 0.00 H +HETATM25333 H2 HOH B4189 -22.610 23.478 22.830 1.00 0.00 H +HETATM25334 O HOH B4190 -2.746 29.301 18.058 1.00 0.00 O +HETATM25335 H1 HOH B4190 -1.968 28.897 18.441 1.00 0.00 H +HETATM25336 H2 HOH B4190 -2.986 29.993 18.674 1.00 0.00 H +HETATM25337 O HOH B4191 4.846 33.580 22.693 1.00 0.00 O +HETATM25338 H1 HOH B4191 4.994 34.133 21.926 1.00 0.00 H +HETATM25339 H2 HOH B4191 5.059 32.695 22.396 1.00 0.00 H +HETATM25340 O HOH B4192 -3.105 10.570 25.438 1.00 0.00 O +HETATM25341 H1 HOH B4192 -2.972 10.914 26.321 1.00 0.00 H +HETATM25342 H2 HOH B4192 -3.780 9.899 25.542 1.00 0.00 H +HETATM25343 O HOH B4193 2.683 30.165 30.388 1.00 0.00 O +HETATM25344 H1 HOH B4193 1.834 29.880 30.051 1.00 0.00 H +HETATM25345 H2 HOH B4193 3.061 29.379 30.782 1.00 0.00 H +HETATM25346 O HOH B4194 -1.009 14.859 28.670 1.00 0.00 O +HETATM25347 H1 HOH B4194 -0.607 15.695 28.432 1.00 0.00 H +HETATM25348 H2 HOH B4194 -0.268 14.279 28.848 1.00 0.00 H +HETATM25349 O HOH B4195 -1.840 33.727 33.124 1.00 0.00 O +HETATM25350 H1 HOH B4195 -1.052 33.640 33.660 1.00 0.00 H +HETATM25351 H2 HOH B4195 -1.513 33.881 32.238 1.00 0.00 H +HETATM25352 O HOH B4196 -24.198 21.647 28.461 1.00 0.00 O +HETATM25353 H1 HOH B4196 -23.931 21.419 29.351 1.00 0.00 H +HETATM25354 H2 HOH B4196 -23.472 22.167 28.118 1.00 0.00 H +HETATM25355 O HOH B4197 1.365 28.960 25.035 1.00 0.00 O +HETATM25356 H1 HOH B4197 0.478 28.942 25.394 1.00 0.00 H +HETATM25357 H2 HOH B4197 1.815 28.238 25.472 1.00 0.00 H +HETATM25358 O HOH B4198 -7.718 19.383 23.955 1.00 0.00 O +HETATM25359 H1 HOH B4198 -8.086 18.916 23.204 1.00 0.00 H +HETATM25360 H2 HOH B4198 -6.814 19.075 24.010 1.00 0.00 H +HETATM25361 O HOH B4199 -6.029 35.561 22.898 1.00 0.00 O +HETATM25362 H1 HOH B4199 -5.506 34.814 22.606 1.00 0.00 H +HETATM25363 H2 HOH B4199 -6.775 35.580 22.299 1.00 0.00 H +HETATM25364 O HOH B4200 -19.579 35.627 22.103 1.00 0.00 O +HETATM25365 H1 HOH B4200 -20.019 36.451 22.315 1.00 0.00 H +HETATM25366 H2 HOH B4200 -20.292 35.009 21.943 1.00 0.00 H +HETATM25367 O HOH B4201 -1.130 32.980 27.347 1.00 0.00 O +HETATM25368 H1 HOH B4201 -1.401 33.539 26.618 1.00 0.00 H +HETATM25369 H2 HOH B4201 -1.821 32.321 27.412 1.00 0.00 H +HETATM25370 O HOH B4202 1.366 36.328 32.855 1.00 0.00 O +HETATM25371 H1 HOH B4202 1.168 35.433 32.581 1.00 0.00 H +HETATM25372 H2 HOH B4202 0.514 36.707 33.071 1.00 0.00 H +HETATM25373 O HOH B4203 -24.341 16.149 24.144 1.00 0.00 O +HETATM25374 H1 HOH B4203 -24.919 15.708 23.520 1.00 0.00 H +HETATM25375 H2 HOH B4203 -23.663 16.551 23.600 1.00 0.00 H +HETATM25376 O HOH B4204 -18.961 11.453 30.956 1.00 0.00 O +HETATM25377 H1 HOH B4204 -18.019 11.360 30.809 1.00 0.00 H +HETATM25378 H2 HOH B4204 -19.252 12.059 30.275 1.00 0.00 H +HETATM25379 O HOH B4205 -12.331 13.603 17.164 1.00 0.00 O +HETATM25380 H1 HOH B4205 -12.923 14.326 16.957 1.00 0.00 H +HETATM25381 H2 HOH B4205 -11.656 13.644 16.486 1.00 0.00 H +HETATM25382 O HOH B4206 -3.138 11.544 27.905 1.00 0.00 O +HETATM25383 H1 HOH B4206 -3.315 11.562 28.845 1.00 0.00 H +HETATM25384 H2 HOH B4206 -3.274 12.447 27.618 1.00 0.00 H +HETATM25385 O HOH B4207 -2.255 16.038 33.316 1.00 0.00 O +HETATM25386 H1 HOH B4207 -2.796 16.632 33.836 1.00 0.00 H +HETATM25387 H2 HOH B4207 -2.691 15.998 32.465 1.00 0.00 H +HETATM25388 O HOH B4208 3.623 11.358 26.151 1.00 0.00 O +HETATM25389 H1 HOH B4208 3.297 10.588 26.616 1.00 0.00 H +HETATM25390 H2 HOH B4208 3.214 11.308 25.287 1.00 0.00 H +HETATM25391 O HOH B4209 -20.187 29.075 32.417 1.00 0.00 O +HETATM25392 H1 HOH B4209 -21.097 29.273 32.196 1.00 0.00 H +HETATM25393 H2 HOH B4209 -20.135 29.207 33.363 1.00 0.00 H +HETATM25394 O HOH B4210 -1.400 39.585 23.535 1.00 0.00 O +HETATM25395 H1 HOH B4210 -2.054 39.922 24.147 1.00 0.00 H +HETATM25396 H2 HOH B4210 -0.728 39.193 24.094 1.00 0.00 H +HETATM25397 O HOH B4211 5.660 19.170 24.202 1.00 0.00 O +HETATM25398 H1 HOH B4211 4.724 19.068 24.374 1.00 0.00 H +HETATM25399 H2 HOH B4211 5.800 18.725 23.367 1.00 0.00 H +HETATM25400 O HOH B4212 -12.232 17.270 29.077 1.00 0.00 O +HETATM25401 H1 HOH B4212 -11.292 17.245 28.898 1.00 0.00 H +HETATM25402 H2 HOH B4212 -12.405 16.464 29.563 1.00 0.00 H +HETATM25403 O HOH B4213 -2.115 22.176 28.338 1.00 0.00 O +HETATM25404 H1 HOH B4213 -2.620 22.968 28.154 1.00 0.00 H +HETATM25405 H2 HOH B4213 -2.164 21.667 27.529 1.00 0.00 H +HETATM25406 O HOH B4214 -21.735 18.741 25.489 1.00 0.00 O +HETATM25407 H1 HOH B4214 -21.312 18.943 26.324 1.00 0.00 H +HETATM25408 H2 HOH B4214 -22.601 19.142 25.556 1.00 0.00 H +HETATM25409 O HOH B4215 3.132 15.772 29.531 1.00 0.00 O +HETATM25410 H1 HOH B4215 3.263 14.947 29.063 1.00 0.00 H +HETATM25411 H2 HOH B4215 3.061 16.431 28.840 1.00 0.00 H +HETATM25412 O HOH B4216 -18.306 13.319 20.190 1.00 0.00 O +HETATM25413 H1 HOH B4216 -18.659 14.183 20.404 1.00 0.00 H +HETATM25414 H2 HOH B4216 -18.996 12.900 19.675 1.00 0.00 H +HETATM25415 O HOH B4217 -4.209 13.063 24.029 1.00 0.00 O +HETATM25416 H1 HOH B4217 -3.583 12.497 24.482 1.00 0.00 H +HETATM25417 H2 HOH B4217 -4.943 13.144 24.637 1.00 0.00 H +HETATM25418 O HOH B4218 -7.524 39.476 27.475 1.00 0.00 O +HETATM25419 H1 HOH B4218 -8.051 38.890 28.018 1.00 0.00 H +HETATM25420 H2 HOH B4218 -8.093 39.699 26.739 1.00 0.00 H +HETATM25421 O HOH B4219 -18.485 20.095 22.219 1.00 0.00 O +HETATM25422 H1 HOH B4219 -18.736 20.651 22.957 1.00 0.00 H +HETATM25423 H2 HOH B4219 -18.499 20.680 21.462 1.00 0.00 H +HETATM25424 O HOH B4220 -8.420 25.759 17.530 1.00 0.00 O +HETATM25425 H1 HOH B4220 -9.302 25.421 17.683 1.00 0.00 H +HETATM25426 H2 HOH B4220 -7.981 25.067 17.035 1.00 0.00 H +HETATM25427 O HOH B4221 -2.207 17.582 25.490 1.00 0.00 O +HETATM25428 H1 HOH B4221 -1.293 17.298 25.458 1.00 0.00 H +HETATM25429 H2 HOH B4221 -2.244 18.338 24.904 1.00 0.00 H +HETATM25430 O HOH B4222 0.015 20.712 24.093 1.00 0.00 O +HETATM25431 H1 HOH B4222 0.323 21.159 24.881 1.00 0.00 H +HETATM25432 H2 HOH B4222 0.727 20.820 23.462 1.00 0.00 H +HETATM25433 O HOH B4223 -3.905 37.412 33.357 1.00 0.00 O +HETATM25434 H1 HOH B4223 -4.357 38.222 33.595 1.00 0.00 H +HETATM25435 H2 HOH B4223 -4.459 36.715 33.707 1.00 0.00 H +HETATM25436 O HOH B4224 -7.192 34.300 28.449 1.00 0.00 O +HETATM25437 H1 HOH B4224 -7.238 33.906 27.578 1.00 0.00 H +HETATM25438 H2 HOH B4224 -6.495 34.953 28.381 1.00 0.00 H +HETATM25439 O HOH B4225 2.739 17.737 27.614 1.00 0.00 O +HETATM25440 H1 HOH B4225 2.298 18.474 28.037 1.00 0.00 H +HETATM25441 H2 HOH B4225 2.914 18.042 26.723 1.00 0.00 H +HETATM25442 O HOH B4226 0.059 18.047 17.021 1.00 0.00 O +HETATM25443 H1 HOH B4226 0.628 18.647 16.539 1.00 0.00 H +HETATM25444 H2 HOH B4226 0.578 17.783 17.781 1.00 0.00 H +HETATM25445 O HOH B4227 -3.926 15.539 22.806 1.00 0.00 O +HETATM25446 H1 HOH B4227 -3.682 14.753 23.294 1.00 0.00 H +HETATM25447 H2 HOH B4227 -3.091 15.914 22.523 1.00 0.00 H +HETATM25448 O HOH B4228 -1.331 35.513 24.603 1.00 0.00 O +HETATM25449 H1 HOH B4228 -2.155 35.929 24.350 1.00 0.00 H +HETATM25450 H2 HOH B4228 -1.313 34.694 24.108 1.00 0.00 H +HETATM25451 O HOH B4229 -9.301 12.924 28.828 1.00 0.00 O +HETATM25452 H1 HOH B4229 -8.441 12.516 28.725 1.00 0.00 H +HETATM25453 H2 HOH B4229 -9.795 12.310 29.372 1.00 0.00 H +HETATM25454 O HOH B4230 -23.117 16.625 31.018 1.00 0.00 O +HETATM25455 H1 HOH B4230 -24.005 16.552 31.365 1.00 0.00 H +HETATM25456 H2 HOH B4230 -22.824 17.495 31.288 1.00 0.00 H +HETATM25457 O HOH B4231 -23.168 28.146 25.014 1.00 0.00 O +HETATM25458 H1 HOH B4231 -22.585 28.274 25.763 1.00 0.00 H +HETATM25459 H2 HOH B4231 -23.958 27.756 25.388 1.00 0.00 H +HETATM25460 O HOH B4232 0.957 23.317 28.436 1.00 0.00 O +HETATM25461 H1 HOH B4232 0.661 24.045 28.982 1.00 0.00 H +HETATM25462 H2 HOH B4232 1.747 22.997 28.872 1.00 0.00 H +HETATM25463 O HOH B4233 2.740 37.670 31.155 1.00 0.00 O +HETATM25464 H1 HOH B4233 2.258 37.163 31.808 1.00 0.00 H +HETATM25465 H2 HOH B4233 3.638 37.695 31.485 1.00 0.00 H +HETATM25466 O HOH B4234 0.416 11.929 22.754 1.00 0.00 O +HETATM25467 H1 HOH B4234 -0.188 11.186 22.767 1.00 0.00 H +HETATM25468 H2 HOH B4234 1.286 11.530 22.759 1.00 0.00 H +HETATM25469 O HOH B4235 -4.954 24.982 32.948 1.00 0.00 O +HETATM25470 H1 HOH B4235 -4.139 24.487 32.861 1.00 0.00 H +HETATM25471 H2 HOH B4235 -4.672 25.868 33.176 1.00 0.00 H +HETATM25472 O HOH B4236 3.394 23.413 20.702 1.00 0.00 O +HETATM25473 H1 HOH B4236 3.367 23.656 21.627 1.00 0.00 H +HETATM25474 H2 HOH B4236 3.529 24.241 20.240 1.00 0.00 H +HETATM25475 O HOH B4237 -19.203 24.333 33.233 1.00 0.00 O +HETATM25476 H1 HOH B4237 -18.531 24.251 33.909 1.00 0.00 H +HETATM25477 H2 HOH B4237 -19.952 24.722 33.684 1.00 0.00 H +HETATM25478 O HOH B4238 0.133 13.600 25.192 1.00 0.00 O +HETATM25479 H1 HOH B4238 0.294 12.940 24.518 1.00 0.00 H +HETATM25480 H2 HOH B4238 0.997 13.777 25.566 1.00 0.00 H +HETATM25481 O HOH B4239 3.520 25.774 18.669 1.00 0.00 O +HETATM25482 H1 HOH B4239 2.691 25.309 18.550 1.00 0.00 H +HETATM25483 H2 HOH B4239 3.898 25.818 17.791 1.00 0.00 H +HETATM25484 O HOH B4240 -2.951 15.773 30.581 1.00 0.00 O +HETATM25485 H1 HOH B4240 -3.627 16.268 30.118 1.00 0.00 H +HETATM25486 H2 HOH B4240 -2.333 15.514 29.897 1.00 0.00 H +HETATM25487 O HOH B4241 -19.966 20.684 17.903 1.00 0.00 O +HETATM25488 H1 HOH B4241 -20.672 21.257 18.202 1.00 0.00 H +HETATM25489 H2 HOH B4241 -19.248 20.848 18.515 1.00 0.00 H +HETATM25490 O HOH B4242 -6.423 26.989 28.151 1.00 0.00 O +HETATM25491 H1 HOH B4242 -6.466 26.053 27.954 1.00 0.00 H +HETATM25492 H2 HOH B4242 -5.554 27.112 28.535 1.00 0.00 H +HETATM25493 O HOH B4243 1.109 21.778 26.261 1.00 0.00 O +HETATM25494 H1 HOH B4243 0.748 22.326 26.958 1.00 0.00 H +HETATM25495 H2 HOH B4243 1.908 21.408 26.636 1.00 0.00 H +HETATM25496 O HOH B4244 2.866 14.784 24.916 1.00 0.00 O +HETATM25497 H1 HOH B4244 3.019 15.705 25.129 1.00 0.00 H +HETATM25498 H2 HOH B4244 3.189 14.689 24.020 1.00 0.00 H +HETATM25499 O HOH B4245 -7.586 28.235 18.536 1.00 0.00 O +HETATM25500 H1 HOH B4245 -7.650 27.344 18.192 1.00 0.00 H +HETATM25501 H2 HOH B4245 -6.959 28.670 17.959 1.00 0.00 H +HETATM25502 O HOH B4246 -1.113 10.283 31.080 1.00 0.00 O +HETATM25503 H1 HOH B4246 -0.668 9.576 30.613 1.00 0.00 H +HETATM25504 H2 HOH B4246 -0.423 10.919 31.267 1.00 0.00 H +HETATM25505 O HOH B4247 -15.858 28.739 21.549 1.00 0.00 O +HETATM25506 H1 HOH B4247 -15.927 27.809 21.765 1.00 0.00 H +HETATM25507 H2 HOH B4247 -16.498 28.871 20.850 1.00 0.00 H +HETATM25508 O HOH B4248 -23.457 22.012 20.368 1.00 0.00 O +HETATM25509 H1 HOH B4248 -23.605 22.674 19.693 1.00 0.00 H +HETATM25510 H2 HOH B4248 -24.127 21.348 20.204 1.00 0.00 H +HETATM25511 O HOH B4249 -8.110 15.477 28.660 1.00 0.00 O +HETATM25512 H1 HOH B4249 -7.216 15.167 28.800 1.00 0.00 H +HETATM25513 H2 HOH B4249 -8.645 14.684 28.681 1.00 0.00 H +HETATM25514 O HOH B4250 0.889 12.336 32.005 1.00 0.00 O +HETATM25515 H1 HOH B4250 1.788 12.012 32.069 1.00 0.00 H +HETATM25516 H2 HOH B4250 0.741 12.449 31.066 1.00 0.00 H +HETATM25517 O HOH B4251 1.665 19.584 29.276 1.00 0.00 O +HETATM25518 H1 HOH B4251 1.981 18.916 29.885 1.00 0.00 H +HETATM25519 H2 HOH B4251 0.728 19.652 29.460 1.00 0.00 H +HETATM25520 O HOH B4252 -1.351 18.248 20.360 1.00 0.00 O +HETATM25521 H1 HOH B4252 -1.157 19.184 20.305 1.00 0.00 H +HETATM25522 H2 HOH B4252 -0.934 17.964 21.174 1.00 0.00 H +HETATM25523 O HOH B4253 -5.975 11.581 21.362 1.00 0.00 O +HETATM25524 H1 HOH B4253 -6.200 10.846 21.932 1.00 0.00 H +HETATM25525 H2 HOH B4253 -5.019 11.621 21.389 1.00 0.00 H +HETATM25526 O HOH B4254 5.036 30.279 29.338 1.00 0.00 O +HETATM25527 H1 HOH B4254 4.144 30.287 29.685 1.00 0.00 H +HETATM25528 H2 HOH B4254 4.924 30.265 28.388 1.00 0.00 H +HETATM25529 O HOH B4255 -4.462 18.181 26.921 1.00 0.00 O +HETATM25530 H1 HOH B4255 -4.462 19.065 26.554 1.00 0.00 H +HETATM25531 H2 HOH B4255 -3.758 17.729 26.458 1.00 0.00 H +HETATM25532 O HOH B4256 -2.029 27.637 30.583 1.00 0.00 O +HETATM25533 H1 HOH B4256 -1.893 28.371 31.181 1.00 0.00 H +HETATM25534 H2 HOH B4256 -2.876 27.814 30.173 1.00 0.00 H +HETATM25535 O HOH B4257 -23.393 21.598 23.321 1.00 0.00 O +HETATM25536 H1 HOH B4257 -23.566 21.383 22.404 1.00 0.00 H +HETATM25537 H2 HOH B4257 -23.534 20.776 23.791 1.00 0.00 H +HETATM25538 O HOH B4258 -5.827 16.049 25.801 1.00 0.00 O +HETATM25539 H1 HOH B4258 -5.685 16.119 24.857 1.00 0.00 H +HETATM25540 H2 HOH B4258 -5.513 16.881 26.154 1.00 0.00 H +HETATM25541 O HOH B4259 -6.789 11.931 28.554 1.00 0.00 O +HETATM25542 H1 HOH B4259 -6.836 11.739 29.491 1.00 0.00 H +HETATM25543 H2 HOH B4259 -6.930 11.086 28.129 1.00 0.00 H +HETATM25544 O HOH B4260 -1.284 15.859 19.141 1.00 0.00 O +HETATM25545 H1 HOH B4260 -1.254 16.777 19.410 1.00 0.00 H +HETATM25546 H2 HOH B4260 -1.795 15.862 18.332 1.00 0.00 H +HETATM25547 O HOH B4261 -4.942 38.832 17.724 1.00 0.00 O +HETATM25548 H1 HOH B4261 -3.985 38.824 17.718 1.00 0.00 H +HETATM25549 H2 HOH B4261 -5.182 38.312 18.491 1.00 0.00 H +HETATM25550 O HOH B4262 5.031 31.117 33.658 1.00 0.00 O +HETATM25551 H1 HOH B4262 4.747 31.929 33.238 1.00 0.00 H +HETATM25552 H2 HOH B4262 5.920 31.302 33.960 1.00 0.00 H +HETATM25553 O HOH B4263 5.628 13.126 25.590 1.00 0.00 O +HETATM25554 H1 HOH B4263 4.916 12.501 25.727 1.00 0.00 H +HETATM25555 H2 HOH B4263 5.252 13.974 25.824 1.00 0.00 H +HETATM25556 O HOH B4264 -16.449 10.743 23.916 1.00 0.00 O +HETATM25557 H1 HOH B4264 -15.986 11.218 24.606 1.00 0.00 H +HETATM25558 H2 HOH B4264 -16.760 11.426 23.322 1.00 0.00 H +HETATM25559 O HOH B4265 1.691 16.016 19.728 1.00 0.00 O +HETATM25560 H1 HOH B4265 2.404 16.290 19.151 1.00 0.00 H +HETATM25561 H2 HOH B4265 1.104 15.515 19.162 1.00 0.00 H +HETATM25562 O HOH B4266 1.040 30.629 18.387 1.00 0.00 O +HETATM25563 H1 HOH B4266 1.128 30.814 17.452 1.00 0.00 H +HETATM25564 H2 HOH B4266 1.852 30.179 18.620 1.00 0.00 H +HETATM25565 O HOH B4267 3.659 35.584 17.056 1.00 0.00 O +HETATM25566 H1 HOH B4267 3.280 36.198 16.426 1.00 0.00 H +HETATM25567 H2 HOH B4267 4.419 36.045 17.411 1.00 0.00 H +HETATM25568 O HOH B4268 4.388 37.998 19.903 1.00 0.00 O +HETATM25569 H1 HOH B4268 4.504 37.099 20.211 1.00 0.00 H +HETATM25570 H2 HOH B4268 5.106 38.136 19.286 1.00 0.00 H +HETATM25571 O HOH B4269 -1.939 34.285 17.674 1.00 0.00 O +HETATM25572 H1 HOH B4269 -2.715 34.213 18.230 1.00 0.00 H +HETATM25573 H2 HOH B4269 -1.866 33.429 17.252 1.00 0.00 H +HETATM25574 O HOH B4270 -4.815 29.073 21.647 1.00 0.00 O +HETATM25575 H1 HOH B4270 -4.544 28.315 21.130 1.00 0.00 H +HETATM25576 H2 HOH B4270 -4.800 29.803 21.028 1.00 0.00 H +HETATM25577 O HOH B4271 2.568 20.385 22.403 1.00 0.00 O +HETATM25578 H1 HOH B4271 2.925 21.250 22.601 1.00 0.00 H +HETATM25579 H2 HOH B4271 3.171 20.019 21.755 1.00 0.00 H +HETATM25580 O HOH B4272 -1.317 36.636 32.811 1.00 0.00 O +HETATM25581 H1 HOH B4272 -2.254 36.634 33.005 1.00 0.00 H +HETATM25582 H2 HOH B4272 -1.194 35.896 32.216 1.00 0.00 H +HETATM25583 O HOH B4273 -22.658 14.562 21.082 1.00 0.00 O +HETATM25584 H1 HOH B4273 -22.979 14.145 20.282 1.00 0.00 H +HETATM25585 H2 HOH B4273 -23.286 14.303 21.756 1.00 0.00 H +HETATM25586 O HOH B4274 2.340 38.708 18.079 1.00 0.00 O +HETATM25587 H1 HOH B4274 3.160 38.357 18.426 1.00 0.00 H +HETATM25588 H2 HOH B4274 1.960 39.197 18.809 1.00 0.00 H +HETATM25589 O HOH B4275 -0.196 28.323 18.621 1.00 0.00 O +HETATM25590 H1 HOH B4275 0.162 29.188 18.420 1.00 0.00 H +HETATM25591 H2 HOH B4275 0.456 27.921 19.196 1.00 0.00 H +HETATM25592 O HOH B4276 3.517 12.753 17.644 1.00 0.00 O +HETATM25593 H1 HOH B4276 2.767 12.180 17.805 1.00 0.00 H +HETATM25594 H2 HOH B4276 3.199 13.630 17.855 1.00 0.00 H +HETATM25595 O HOH B4277 5.042 12.980 32.927 1.00 0.00 O +HETATM25596 H1 HOH B4277 4.865 12.199 33.452 1.00 0.00 H +HETATM25597 H2 HOH B4277 4.535 13.673 33.351 1.00 0.00 H +HETATM25598 O HOH B4278 -0.371 14.521 21.926 1.00 0.00 O +HETATM25599 H1 HOH B4278 -0.487 14.337 20.994 1.00 0.00 H +HETATM25600 H2 HOH B4278 -0.124 13.679 22.308 1.00 0.00 H +HETATM25601 O HOH B4279 -0.766 22.535 31.048 1.00 0.00 O +HETATM25602 H1 HOH B4279 -1.065 22.442 30.144 1.00 0.00 H +HETATM25603 H2 HOH B4279 -0.506 23.453 31.122 1.00 0.00 H +HETATM25604 O HOH B4280 -3.089 14.027 27.092 1.00 0.00 O +HETATM25605 H1 HOH B4280 -2.201 14.245 27.375 1.00 0.00 H +HETATM25606 H2 HOH B4280 -3.415 14.831 26.686 1.00 0.00 H +HETATM25607 O HOH B4281 -19.094 21.370 24.403 1.00 0.00 O +HETATM25608 H1 HOH B4281 -19.527 20.737 24.977 1.00 0.00 H +HETATM25609 H2 HOH B4281 -18.797 22.063 24.992 1.00 0.00 H +HETATM25610 O HOH B4282 -18.320 15.853 29.845 1.00 0.00 O +HETATM25611 H1 HOH B4282 -17.610 15.740 29.213 1.00 0.00 H +HETATM25612 H2 HOH B4282 -18.392 16.800 29.959 1.00 0.00 H +HETATM25613 O HOH B4283 -23.863 19.580 30.753 1.00 0.00 O +HETATM25614 H1 HOH B4283 -24.545 19.595 31.425 1.00 0.00 H +HETATM25615 H2 HOH B4283 -24.147 18.903 30.138 1.00 0.00 H +HETATM25616 O HOH B4284 -2.365 23.761 32.973 1.00 0.00 O +HETATM25617 H1 HOH B4284 -1.724 23.193 32.545 1.00 0.00 H +HETATM25618 H2 HOH B4284 -1.882 24.165 33.694 1.00 0.00 H +HETATM25619 O HOH B4285 -21.235 25.723 34.297 1.00 0.00 O +HETATM25620 H1 HOH B4285 -21.084 26.550 34.754 1.00 0.00 H +HETATM25621 H2 HOH B4285 -22.048 25.862 33.811 1.00 0.00 H +HETATM25622 O HOH B4286 -10.630 16.267 32.494 1.00 0.00 O +HETATM25623 H1 HOH B4286 -10.127 16.662 31.782 1.00 0.00 H +HETATM25624 H2 HOH B4286 -10.944 17.012 33.007 1.00 0.00 H +HETATM25625 O HOH B4287 -7.156 12.056 31.118 1.00 0.00 O +HETATM25626 H1 HOH B4287 -6.915 11.498 31.858 1.00 0.00 H +HETATM25627 H2 HOH B4287 -7.376 12.899 31.515 1.00 0.00 H +HETATM25628 O HOH B4288 3.102 18.110 24.232 1.00 0.00 O +HETATM25629 H1 HOH B4288 2.707 18.870 23.804 1.00 0.00 H +HETATM25630 H2 HOH B4288 3.081 17.423 23.566 1.00 0.00 H +HETATM25631 O HOH B4289 -19.733 18.020 17.216 1.00 0.00 O +HETATM25632 H1 HOH B4289 -19.822 18.956 17.395 1.00 0.00 H +HETATM25633 H2 HOH B4289 -18.792 17.854 17.271 1.00 0.00 H +HETATM25634 O HOH B4290 -20.793 15.108 31.578 1.00 0.00 O +HETATM25635 H1 HOH B4290 -20.085 15.561 31.119 1.00 0.00 H +HETATM25636 H2 HOH B4290 -21.525 15.725 31.559 1.00 0.00 H +HETATM25637 O HOH B4291 -22.662 14.373 34.217 1.00 0.00 O +HETATM25638 H1 HOH B4291 -23.104 13.927 33.494 1.00 0.00 H +HETATM25639 H2 HOH B4291 -23.291 15.031 34.513 1.00 0.00 H +HETATM25640 O HOH B4292 -20.586 12.953 22.396 1.00 0.00 O +HETATM25641 H1 HOH B4292 -19.632 13.030 22.429 1.00 0.00 H +HETATM25642 H2 HOH B4292 -20.869 13.698 21.866 1.00 0.00 H +HETATM25643 O HOH B4293 -5.856 35.515 17.572 1.00 0.00 O +HETATM25644 H1 HOH B4293 -5.759 36.417 17.878 1.00 0.00 H +HETATM25645 H2 HOH B4293 -5.175 35.414 16.906 1.00 0.00 H +HETATM25646 O HOH B4294 -0.052 25.132 30.288 1.00 0.00 O +HETATM25647 H1 HOH B4294 -0.634 25.861 30.075 1.00 0.00 H +HETATM25648 H2 HOH B4294 0.510 25.470 30.986 1.00 0.00 H +HETATM25649 O HOH B4295 -1.825 25.391 21.143 1.00 0.00 O +HETATM25650 H1 HOH B4295 -2.483 25.902 20.671 1.00 0.00 H +HETATM25651 H2 HOH B4295 -1.882 24.515 20.762 1.00 0.00 H +HETATM25652 O HOH B4296 -2.401 39.545 21.145 1.00 0.00 O +HETATM25653 H1 HOH B4296 -2.880 40.367 21.241 1.00 0.00 H +HETATM25654 H2 HOH B4296 -2.079 39.350 22.025 1.00 0.00 H +HETATM25655 O HOH B4297 -4.594 33.812 30.415 1.00 0.00 O +HETATM25656 H1 HOH B4297 -4.094 33.955 29.611 1.00 0.00 H +HETATM25657 H2 HOH B4297 -3.992 33.341 30.991 1.00 0.00 H +HETATM25658 O HOH B4298 -8.135 12.407 23.891 1.00 0.00 O +HETATM25659 H1 HOH B4298 -7.874 11.531 23.608 1.00 0.00 H +HETATM25660 H2 HOH B4298 -7.315 12.834 24.137 1.00 0.00 H +HETATM25661 O HOH B4299 -6.517 13.463 25.678 1.00 0.00 O +HETATM25662 H1 HOH B4299 -6.350 14.393 25.834 1.00 0.00 H +HETATM25663 H2 HOH B4299 -6.677 13.098 26.548 1.00 0.00 H +HETATM25664 O HOH B4300 -4.043 33.922 19.679 1.00 0.00 O +HETATM25665 H1 HOH B4300 -4.767 34.411 19.290 1.00 0.00 H +HETATM25666 H2 HOH B4300 -4.122 34.084 20.619 1.00 0.00 H +HETATM25667 O HOH B4301 2.777 31.229 24.981 1.00 0.00 O +HETATM25668 H1 HOH B4301 2.645 31.813 25.728 1.00 0.00 H +HETATM25669 H2 HOH B4301 1.994 30.679 24.964 1.00 0.00 H +HETATM25670 O HOH B4302 -3.258 11.925 21.594 1.00 0.00 O +HETATM25671 H1 HOH B4302 -3.261 12.474 22.379 1.00 0.00 H +HETATM25672 H2 HOH B4302 -2.811 12.454 20.933 1.00 0.00 H +HETATM25673 O HOH B4303 -2.364 19.954 33.075 1.00 0.00 O +HETATM25674 H1 HOH B4303 -2.389 20.133 32.134 1.00 0.00 H +HETATM25675 H2 HOH B4303 -1.484 19.609 33.230 1.00 0.00 H +HETATM25676 O HOH B4304 -7.763 27.905 30.210 1.00 0.00 O +HETATM25677 H1 HOH B4304 -7.643 27.315 29.466 1.00 0.00 H +HETATM25678 H2 HOH B4304 -6.925 28.358 30.294 1.00 0.00 H +HETATM25679 O HOH B4305 3.492 27.246 26.216 1.00 0.00 O +HETATM25680 H1 HOH B4305 3.375 27.112 27.156 1.00 0.00 H +HETATM25681 H2 HOH B4305 3.936 28.092 26.148 1.00 0.00 H +HETATM25682 O HOH B4306 -23.339 35.418 30.826 1.00 0.00 O +HETATM25683 H1 HOH B4306 -24.163 35.054 31.148 1.00 0.00 H +HETATM25684 H2 HOH B4306 -23.141 34.906 30.042 1.00 0.00 H +HETATM25685 O HOH B4307 -22.292 38.148 20.363 1.00 0.00 O +HETATM25686 H1 HOH B4307 -22.724 38.589 19.632 1.00 0.00 H +HETATM25687 H2 HOH B4307 -21.905 38.858 20.876 1.00 0.00 H +HETATM25688 O HOH B4308 -6.913 29.429 23.788 1.00 0.00 O +HETATM25689 H1 HOH B4308 -7.801 29.084 23.882 1.00 0.00 H +HETATM25690 H2 HOH B4308 -6.651 29.178 22.902 1.00 0.00 H +HETATM25691 O HOH B4309 2.303 27.378 30.414 1.00 0.00 O +HETATM25692 H1 HOH B4309 1.907 27.598 31.258 1.00 0.00 H +HETATM25693 H2 HOH B4309 2.440 26.431 30.454 1.00 0.00 H +HETATM25694 O HOH B4310 -4.440 33.361 22.307 1.00 0.00 O +HETATM25695 H1 HOH B4310 -4.913 32.529 22.324 1.00 0.00 H +HETATM25696 H2 HOH B4310 -3.526 33.120 22.458 1.00 0.00 H +HETATM25697 O HOH B4311 -1.328 31.440 30.346 1.00 0.00 O +HETATM25698 H1 HOH B4311 -1.803 31.424 29.515 1.00 0.00 H +HETATM25699 H2 HOH B4311 -0.420 31.254 30.107 1.00 0.00 H +HETATM25700 O HOH B4312 -2.846 36.838 20.789 1.00 0.00 O +HETATM25701 H1 HOH B4312 -2.539 36.517 19.941 1.00 0.00 H +HETATM25702 H2 HOH B4312 -2.571 37.755 20.812 1.00 0.00 H +HETATM25703 O HOH B4313 -1.806 32.997 23.104 1.00 0.00 O +HETATM25704 H1 HOH B4313 -1.858 32.213 23.651 1.00 0.00 H +HETATM25705 H2 HOH B4313 -0.888 33.044 22.837 1.00 0.00 H +HETATM25706 O HOH B4314 0.857 13.061 29.265 1.00 0.00 O +HETATM25707 H1 HOH B4314 0.484 12.454 28.626 1.00 0.00 H +HETATM25708 H2 HOH B4314 1.713 13.293 28.905 1.00 0.00 H +HETATM25709 O HOH B4315 -21.319 36.582 32.427 1.00 0.00 O +HETATM25710 H1 HOH B4315 -21.960 36.108 31.898 1.00 0.00 H +HETATM25711 H2 HOH B4315 -21.256 37.443 32.014 1.00 0.00 H +HETATM25712 O HOH B4316 -0.260 31.640 20.590 1.00 0.00 O +HETATM25713 H1 HOH B4316 0.385 32.263 20.924 1.00 0.00 H +HETATM25714 H2 HOH B4316 0.065 31.399 19.723 1.00 0.00 H +HETATM25715 O HOH B4317 0.951 26.334 20.585 1.00 0.00 O +HETATM25716 H1 HOH B4317 1.058 25.678 19.896 1.00 0.00 H +HETATM25717 H2 HOH B4317 0.117 26.112 21.000 1.00 0.00 H +HETATM25718 O HOH B4318 3.700 24.857 30.980 1.00 0.00 O +HETATM25719 H1 HOH B4318 3.956 23.968 30.736 1.00 0.00 H +HETATM25720 H2 HOH B4318 4.334 25.420 30.534 1.00 0.00 H +HETATM25721 O HOH B4319 -2.875 27.491 25.846 1.00 0.00 O +HETATM25722 H1 HOH B4319 -3.685 27.779 26.267 1.00 0.00 H +HETATM25723 H2 HOH B4319 -3.165 26.984 25.088 1.00 0.00 H +HETATM25724 O HOH B4320 -3.063 31.112 27.762 1.00 0.00 O +HETATM25725 H1 HOH B4320 -4.000 31.195 27.939 1.00 0.00 H +HETATM25726 H2 HOH B4320 -3.016 30.736 26.883 1.00 0.00 H +HETATM25727 O HOH B4321 -4.659 31.354 24.446 1.00 0.00 O +HETATM25728 H1 HOH B4321 -5.254 30.686 24.105 1.00 0.00 H +HETATM25729 H2 HOH B4321 -3.861 30.874 24.665 1.00 0.00 H +HETATM25730 O HOH B4322 -0.668 27.562 27.368 1.00 0.00 O +HETATM25731 H1 HOH B4322 -0.219 26.748 27.141 1.00 0.00 H +HETATM25732 H2 HOH B4322 -1.419 27.594 26.775 1.00 0.00 H +HETATM25733 O HOH B4323 3.099 35.650 23.362 1.00 0.00 O +HETATM25734 H1 HOH B4323 3.386 34.747 23.492 1.00 0.00 H +HETATM25735 H2 HOH B4323 3.024 35.744 22.412 1.00 0.00 H +HETATM25736 O HOH B4324 4.626 25.064 34.239 1.00 0.00 O +HETATM25737 H1 HOH B4324 4.296 24.858 35.113 1.00 0.00 H +HETATM25738 H2 HOH B4324 4.186 24.439 33.663 1.00 0.00 H +HETATM25739 O HOH B4325 1.144 11.955 19.129 1.00 0.00 O +HETATM25740 H1 HOH B4325 0.325 12.448 19.084 1.00 0.00 H +HETATM25741 H2 HOH B4325 0.907 11.133 19.558 1.00 0.00 H +HETATM25742 O HOH B4326 3.466 26.292 21.816 1.00 0.00 O +HETATM25743 H1 HOH B4326 2.793 26.259 21.136 1.00 0.00 H +HETATM25744 H2 HOH B4326 3.855 27.163 21.727 1.00 0.00 H +HETATM25745 O HOH B4327 -12.577 13.995 32.321 1.00 0.00 O +HETATM25746 H1 HOH B4327 -13.314 14.201 32.897 1.00 0.00 H +HETATM25747 H2 HOH B4327 -11.875 14.576 32.613 1.00 0.00 H +HETATM25748 O HOH B4328 0.256 39.527 20.120 1.00 0.00 O +HETATM25749 H1 HOH B4328 -0.691 39.414 20.196 1.00 0.00 H +HETATM25750 H2 HOH B4328 0.610 39.118 20.910 1.00 0.00 H +HETATM25751 O HOH B4329 -0.217 38.283 25.526 1.00 0.00 O +HETATM25752 H1 HOH B4329 0.615 37.810 25.541 1.00 0.00 H +HETATM25753 H2 HOH B4329 -0.848 37.670 25.903 1.00 0.00 H +HETATM25754 O HOH B4330 3.258 38.157 24.441 1.00 0.00 O +HETATM25755 H1 HOH B4330 3.195 37.205 24.360 1.00 0.00 H +HETATM25756 H2 HOH B4330 3.183 38.322 25.381 1.00 0.00 H +HETATM25757 O HOH B4331 2.346 33.051 33.972 1.00 0.00 O +HETATM25758 H1 HOH B4331 2.675 33.344 33.122 1.00 0.00 H +HETATM25759 H2 HOH B4331 2.069 32.147 33.824 1.00 0.00 H +HETATM25760 O HOH B4332 4.271 33.231 18.987 1.00 0.00 O +HETATM25761 H1 HOH B4332 5.175 33.536 19.055 1.00 0.00 H +HETATM25762 H2 HOH B4332 3.858 33.838 18.373 1.00 0.00 H +HETATM25763 O HOH B4333 -6.270 39.148 30.704 1.00 0.00 O +HETATM25764 H1 HOH B4333 -5.547 39.771 30.772 1.00 0.00 H +HETATM25765 H2 HOH B4333 -5.851 38.317 30.482 1.00 0.00 H +HETATM25766 O HOH B4334 0.931 35.824 28.628 1.00 0.00 O +HETATM25767 H1 HOH B4334 0.680 35.411 27.802 1.00 0.00 H +HETATM25768 H2 HOH B4334 0.305 36.540 28.738 1.00 0.00 H +HETATM25769 O HOH B4335 -8.911 33.276 19.891 1.00 0.00 O +HETATM25770 H1 HOH B4335 -8.428 33.094 19.085 1.00 0.00 H +HETATM25771 H2 HOH B4335 -9.006 32.421 20.311 1.00 0.00 H +HETATM25772 O HOH B4336 -10.861 37.733 32.218 1.00 0.00 O +HETATM25773 H1 HOH B4336 -9.925 37.664 32.405 1.00 0.00 H +HETATM25774 H2 HOH B4336 -11.108 36.864 31.902 1.00 0.00 H +HETATM25775 O HOH B4337 0.795 34.973 18.666 1.00 0.00 O +HETATM25776 H1 HOH B4337 -0.116 34.682 18.682 1.00 0.00 H +HETATM25777 H2 HOH B4337 1.016 35.019 17.736 1.00 0.00 H +HETATM25778 O HOH B4338 -3.218 36.980 23.403 1.00 0.00 O +HETATM25779 H1 HOH B4338 -2.953 36.753 22.512 1.00 0.00 H +HETATM25780 H2 HOH B4338 -2.836 37.844 23.555 1.00 0.00 H +HETATM25781 O HOH B4339 -8.325 14.378 32.626 1.00 0.00 O +HETATM25782 H1 HOH B4339 -8.291 14.324 33.581 1.00 0.00 H +HETATM25783 H2 HOH B4339 -8.919 15.108 32.449 1.00 0.00 H +HETATM25784 O HOH B4340 -21.492 37.277 29.122 1.00 0.00 O +HETATM25785 H1 HOH B4340 -22.348 36.852 29.070 1.00 0.00 H +HETATM25786 H2 HOH B4340 -21.104 37.144 28.258 1.00 0.00 H +HETATM25787 O HOH B4341 4.320 29.015 20.717 1.00 0.00 O +HETATM25788 H1 HOH B4341 5.188 28.637 20.572 1.00 0.00 H +HETATM25789 H2 HOH B4341 3.790 28.682 19.993 1.00 0.00 H +HETATM25790 O HOH B4342 -24.201 35.686 20.497 1.00 0.00 O +HETATM25791 H1 HOH B4342 -23.769 35.144 19.836 1.00 0.00 H +HETATM25792 H2 HOH B4342 -23.528 36.307 20.775 1.00 0.00 H +HETATM25793 O HOH B4343 -2.465 30.079 25.141 1.00 0.00 O +HETATM25794 H1 HOH B4343 -2.580 29.135 25.244 1.00 0.00 H +HETATM25795 H2 HOH B4343 -1.960 30.173 24.334 1.00 0.00 H +HETATM25796 O HOH B4344 -3.551 35.596 28.401 1.00 0.00 O +HETATM25797 H1 HOH B4344 -3.768 35.759 27.483 1.00 0.00 H +HETATM25798 H2 HOH B4344 -3.576 36.460 28.811 1.00 0.00 H +HETATM25799 O HOH B4345 2.985 10.994 23.122 1.00 0.00 O +HETATM25800 H1 HOH B4345 3.259 11.477 22.342 1.00 0.00 H +HETATM25801 H2 HOH B4345 3.642 10.305 23.221 1.00 0.00 H +HETATM25802 O HOH B4346 -5.879 30.707 28.195 1.00 0.00 O +HETATM25803 H1 HOH B4346 -6.082 30.077 27.504 1.00 0.00 H +HETATM25804 H2 HOH B4346 -6.501 31.421 28.060 1.00 0.00 H +HETATM25805 O HOH B4347 3.221 38.737 27.293 1.00 0.00 O +HETATM25806 H1 HOH B4347 3.080 39.185 28.127 1.00 0.00 H +HETATM25807 H2 HOH B4347 4.130 38.441 27.329 1.00 0.00 H +HETATM25808 O HOH B4348 5.133 19.423 20.794 1.00 0.00 O +HETATM25809 H1 HOH B4348 4.865 19.255 19.891 1.00 0.00 H +HETATM25810 H2 HOH B4348 5.967 18.963 20.887 1.00 0.00 H +HETATM25811 O HOH B4349 0.568 38.366 29.749 1.00 0.00 O +HETATM25812 H1 HOH B4349 1.296 37.880 30.136 1.00 0.00 H +HETATM25813 H2 HOH B4349 0.978 39.126 29.337 1.00 0.00 H +HETATM25814 O HOH B4350 1.889 30.390 33.388 1.00 0.00 O +HETATM25815 H1 HOH B4350 1.588 29.550 33.042 1.00 0.00 H +HETATM25816 H2 HOH B4350 2.780 30.218 33.693 1.00 0.00 H +HETATM25817 O HOH B4351 -23.451 39.773 26.803 1.00 0.00 O +HETATM25818 H1 HOH B4351 -22.953 39.212 26.207 1.00 0.00 H +HETATM25819 H2 HOH B4351 -24.294 39.897 26.367 1.00 0.00 H +HETATM25820 O HOH B4352 -24.243 10.093 22.999 1.00 0.00 O +HETATM25821 H1 HOH B4352 -24.238 10.021 22.044 1.00 0.00 H +HETATM25822 H2 HOH B4352 -23.698 9.365 23.297 1.00 0.00 H +HETATM25823 O HOH B4353 -4.266 36.128 25.812 1.00 0.00 O +HETATM25824 H1 HOH B4353 -3.989 36.183 24.898 1.00 0.00 H +HETATM25825 H2 HOH B4353 -4.493 37.027 26.049 1.00 0.00 H +HETATM25826 O HOH B4354 -6.569 11.312 18.870 1.00 0.00 O +HETATM25827 H1 HOH B4354 -6.554 11.122 19.808 1.00 0.00 H +HETATM25828 H2 HOH B4354 -6.376 10.472 18.452 1.00 0.00 H +HETATM25829 O HOH B4355 -3.087 31.255 20.058 1.00 0.00 O +HETATM25830 H1 HOH B4355 -2.181 31.416 20.321 1.00 0.00 H +HETATM25831 H2 HOH B4355 -3.443 32.125 19.881 1.00 0.00 H +HETATM25832 O HOH B4356 0.462 27.949 32.385 1.00 0.00 O +HETATM25833 H1 HOH B4356 0.746 27.089 32.693 1.00 0.00 H +HETATM25834 H2 HOH B4356 -0.109 28.276 33.080 1.00 0.00 H +HETATM25835 O HOH B4357 1.568 32.891 27.029 1.00 0.00 O +HETATM25836 H1 HOH B4357 0.669 32.713 27.304 1.00 0.00 H +HETATM25837 H2 HOH B4357 1.506 33.693 26.510 1.00 0.00 H +HETATM25838 O HOH B4358 -23.821 32.847 25.241 1.00 0.00 O +HETATM25839 H1 HOH B4358 -24.186 33.252 24.455 1.00 0.00 H +HETATM25840 H2 HOH B4358 -24.515 32.925 25.896 1.00 0.00 H +HETATM25841 O HOH B4359 1.707 38.470 22.182 1.00 0.00 O +HETATM25842 H1 HOH B4359 2.146 38.760 22.982 1.00 0.00 H +HETATM25843 H2 HOH B4359 2.159 37.661 21.941 1.00 0.00 H +HETATM25844 O HOH B4360 -2.373 37.361 17.873 1.00 0.00 O +HETATM25845 H1 HOH B4360 -1.448 37.426 17.636 1.00 0.00 H +HETATM25846 H2 HOH B4360 -2.644 36.503 17.546 1.00 0.00 H +HETATM25847 O HOH B4361 -6.759 30.559 20.079 1.00 0.00 O +HETATM25848 H1 HOH B4361 -6.957 29.708 19.687 1.00 0.00 H +HETATM25849 H2 HOH B4361 -6.599 31.135 19.332 1.00 0.00 H +HETATM25850 O HOH B4362 4.961 29.921 26.466 1.00 0.00 O +HETATM25851 H1 HOH B4362 5.767 30.322 26.140 1.00 0.00 H +HETATM25852 H2 HOH B4362 4.341 30.009 25.742 1.00 0.00 H +HETATM25853 O HOH B4363 -20.576 12.454 18.391 1.00 0.00 O +HETATM25854 H1 HOH B4363 -21.213 12.912 17.842 1.00 0.00 H +HETATM25855 H2 HOH B4363 -21.103 11.868 18.933 1.00 0.00 H +HETATM25856 O HOH B4364 1.786 36.218 20.764 1.00 0.00 O +HETATM25857 H1 HOH B4364 1.295 37.027 20.907 1.00 0.00 H +HETATM25858 H2 HOH B4364 1.438 35.869 19.944 1.00 0.00 H +HETATM25859 O HOH B4365 -21.668 30.975 17.390 1.00 0.00 O +HETATM25860 H1 HOH B4365 -22.509 31.433 17.399 1.00 0.00 H +HETATM25861 H2 HOH B4365 -21.482 30.835 16.461 1.00 0.00 H +HETATM25862 O HOH B4366 -0.779 30.260 22.958 1.00 0.00 O +HETATM25863 H1 HOH B4366 0.083 29.861 23.077 1.00 0.00 H +HETATM25864 H2 HOH B4366 -0.748 30.644 22.082 1.00 0.00 H +HETATM25865 O HOH B4367 -3.353 31.770 34.201 1.00 0.00 O +HETATM25866 H1 HOH B4367 -3.731 31.875 35.075 1.00 0.00 H +HETATM25867 H2 HOH B4367 -2.915 32.603 34.027 1.00 0.00 H +HETATM25868 O HOH B4368 -2.056 10.417 16.875 1.00 0.00 O +HETATM25869 H1 HOH B4368 -1.523 10.140 17.620 1.00 0.00 H +HETATM25870 H2 HOH B4368 -1.420 10.631 16.192 1.00 0.00 H +HETATM25871 O HOH B4369 -23.503 16.031 17.760 1.00 0.00 O +HETATM25872 H1 HOH B4369 -23.174 16.485 16.984 1.00 0.00 H +HETATM25873 H2 HOH B4369 -22.759 16.012 18.361 1.00 0.00 H +HETATM25874 O HOH B4370 -20.251 53.489 -29.384 1.00 0.00 O +HETATM25875 H1 HOH B4370 -20.351 54.238 -28.797 1.00 0.00 H +HETATM25876 H2 HOH B4370 -19.706 52.872 -28.896 1.00 0.00 H +HETATM25877 O HOH B4371 -4.970 56.818 -39.683 1.00 0.00 O +HETATM25878 H1 HOH B4371 -5.065 55.940 -39.313 1.00 0.00 H +HETATM25879 H2 HOH B4371 -5.735 56.923 -40.248 1.00 0.00 H +HETATM25880 O HOH B4372 -3.084 45.077 -13.214 1.00 0.00 O +HETATM25881 H1 HOH B4372 -3.831 44.768 -12.701 1.00 0.00 H +HETATM25882 H2 HOH B4372 -3.452 45.740 -13.798 1.00 0.00 H +HETATM25883 O HOH B4373 -3.247 40.963 -21.410 1.00 0.00 O +HETATM25884 H1 HOH B4373 -3.407 40.114 -21.822 1.00 0.00 H +HETATM25885 H2 HOH B4373 -2.737 41.452 -22.056 1.00 0.00 H +HETATM25886 O HOH B4374 -12.487 51.782 -31.064 1.00 0.00 O +HETATM25887 H1 HOH B4374 -13.082 51.059 -30.865 1.00 0.00 H +HETATM25888 H2 HOH B4374 -11.615 51.390 -31.036 1.00 0.00 H +HETATM25889 O HOH B4375 -18.493 46.783 -34.444 1.00 0.00 O +HETATM25890 H1 HOH B4375 -18.958 45.986 -34.697 1.00 0.00 H +HETATM25891 H2 HOH B4375 -18.469 47.310 -35.243 1.00 0.00 H +HETATM25892 O HOH B4376 -23.736 53.887 -34.609 1.00 0.00 O +HETATM25893 H1 HOH B4376 -24.559 54.207 -34.981 1.00 0.00 H +HETATM25894 H2 HOH B4376 -23.463 53.186 -35.200 1.00 0.00 H +HETATM25895 O HOH B4377 -15.308 48.496 -25.319 1.00 0.00 O +HETATM25896 H1 HOH B4377 -15.914 48.063 -24.717 1.00 0.00 H +HETATM25897 H2 HOH B4377 -14.978 47.790 -25.875 1.00 0.00 H +HETATM25898 O HOH B4378 -13.146 51.162 -37.441 1.00 0.00 O +HETATM25899 H1 HOH B4378 -13.730 51.612 -36.831 1.00 0.00 H +HETATM25900 H2 HOH B4378 -12.693 50.511 -36.905 1.00 0.00 H +HETATM25901 O HOH B4379 -6.905 55.041 -25.237 1.00 0.00 O +HETATM25902 H1 HOH B4379 -6.424 54.958 -24.413 1.00 0.00 H +HETATM25903 H2 HOH B4379 -6.240 54.922 -25.915 1.00 0.00 H +HETATM25904 O HOH B4380 -2.292 49.318 -36.809 1.00 0.00 O +HETATM25905 H1 HOH B4380 -2.381 49.552 -37.733 1.00 0.00 H +HETATM25906 H2 HOH B4380 -1.633 49.925 -36.471 1.00 0.00 H +HETATM25907 O HOH B4381 -18.757 53.500 -34.195 1.00 0.00 O +HETATM25908 H1 HOH B4381 -18.607 53.531 -33.250 1.00 0.00 H +HETATM25909 H2 HOH B4381 -19.618 53.900 -34.315 1.00 0.00 H +HETATM25910 O HOH B4382 -21.839 46.977 -14.298 1.00 0.00 O +HETATM25911 H1 HOH B4382 -21.098 47.389 -13.852 1.00 0.00 H +HETATM25912 H2 HOH B4382 -21.509 46.774 -15.173 1.00 0.00 H +HETATM25913 O HOH B4383 3.665 45.377 -37.596 1.00 0.00 O +HETATM25914 H1 HOH B4383 2.725 45.497 -37.732 1.00 0.00 H +HETATM25915 H2 HOH B4383 3.844 44.493 -37.915 1.00 0.00 H +HETATM25916 O HOH B4384 -13.687 55.798 -36.480 1.00 0.00 O +HETATM25917 H1 HOH B4384 -13.238 56.639 -36.396 1.00 0.00 H +HETATM25918 H2 HOH B4384 -14.495 55.907 -35.978 1.00 0.00 H +HETATM25919 O HOH B4385 -5.940 44.671 -18.099 1.00 0.00 O +HETATM25920 H1 HOH B4385 -6.257 44.328 -17.264 1.00 0.00 H +HETATM25921 H2 HOH B4385 -6.000 43.930 -18.702 1.00 0.00 H +HETATM25922 O HOH B4386 4.428 49.753 -27.372 1.00 0.00 O +HETATM25923 H1 HOH B4386 3.489 49.814 -27.546 1.00 0.00 H +HETATM25924 H2 HOH B4386 4.485 49.410 -26.480 1.00 0.00 H +HETATM25925 O HOH B4387 -6.394 54.270 -32.480 1.00 0.00 O +HETATM25926 H1 HOH B4387 -7.120 54.178 -33.097 1.00 0.00 H +HETATM25927 H2 HOH B4387 -6.668 53.770 -31.711 1.00 0.00 H +HETATM25928 O HOH B4388 -10.842 54.492 -42.610 1.00 0.00 O +HETATM25929 H1 HOH B4388 -11.471 53.791 -42.439 1.00 0.00 H +HETATM25930 H2 HOH B4388 -11.294 55.077 -43.218 1.00 0.00 H +HETATM25931 O HOH B4389 -22.783 47.682 -38.007 1.00 0.00 O +HETATM25932 H1 HOH B4389 -22.459 46.894 -38.442 1.00 0.00 H +HETATM25933 H2 HOH B4389 -21.997 48.108 -37.664 1.00 0.00 H +HETATM25934 O HOH B4390 -19.994 41.509 -26.507 1.00 0.00 O +HETATM25935 H1 HOH B4390 -20.925 41.646 -26.681 1.00 0.00 H +HETATM25936 H2 HOH B4390 -19.604 41.385 -27.372 1.00 0.00 H +HETATM25937 O HOH B4391 -7.394 54.195 -14.760 1.00 0.00 O +HETATM25938 H1 HOH B4391 -6.552 53.797 -14.539 1.00 0.00 H +HETATM25939 H2 HOH B4391 -7.231 54.660 -15.581 1.00 0.00 H +HETATM25940 O HOH B4392 -13.353 41.995 -24.999 1.00 0.00 O +HETATM25941 H1 HOH B4392 -13.615 42.916 -25.006 1.00 0.00 H +HETATM25942 H2 HOH B4392 -12.680 41.942 -24.321 1.00 0.00 H +HETATM25943 O HOH B4393 -9.217 40.494 -34.273 1.00 0.00 O +HETATM25944 H1 HOH B4393 -9.607 41.242 -34.725 1.00 0.00 H +HETATM25945 H2 HOH B4393 -9.282 39.774 -34.900 1.00 0.00 H +HETATM25946 O HOH B4394 -8.953 53.849 -30.050 1.00 0.00 O +HETATM25947 H1 HOH B4394 -9.562 53.795 -29.313 1.00 0.00 H +HETATM25948 H2 HOH B4394 -9.504 54.070 -30.801 1.00 0.00 H +HETATM25949 O HOH B4395 -12.095 48.890 -16.185 1.00 0.00 O +HETATM25950 H1 HOH B4395 -12.496 49.641 -16.621 1.00 0.00 H +HETATM25951 H2 HOH B4395 -11.386 49.266 -15.663 1.00 0.00 H +HETATM25952 O HOH B4396 4.163 55.385 -35.502 1.00 0.00 O +HETATM25953 H1 HOH B4396 4.077 55.963 -36.260 1.00 0.00 H +HETATM25954 H2 HOH B4396 3.816 55.895 -34.770 1.00 0.00 H +HETATM25955 O HOH B4397 -16.018 46.198 -39.643 1.00 0.00 O +HETATM25956 H1 HOH B4397 -15.354 46.720 -40.093 1.00 0.00 H +HETATM25957 H2 HOH B4397 -16.384 46.791 -38.986 1.00 0.00 H +HETATM25958 O HOH B4398 0.013 49.225 -25.780 1.00 0.00 O +HETATM25959 H1 HOH B4398 0.349 48.332 -25.850 1.00 0.00 H +HETATM25960 H2 HOH B4398 -0.081 49.373 -24.839 1.00 0.00 H +HETATM25961 O HOH B4399 -16.578 53.584 -36.053 1.00 0.00 O +HETATM25962 H1 HOH B4399 -17.213 53.323 -35.386 1.00 0.00 H +HETATM25963 H2 HOH B4399 -16.007 52.822 -36.152 1.00 0.00 H +HETATM25964 O HOH B4400 -15.286 42.621 -30.844 1.00 0.00 O +HETATM25965 H1 HOH B4400 -15.106 43.077 -31.666 1.00 0.00 H +HETATM25966 H2 HOH B4400 -14.599 42.920 -30.247 1.00 0.00 H +HETATM25967 O HOH B4401 -8.521 53.807 -34.134 1.00 0.00 O +HETATM25968 H1 HOH B4401 -9.207 54.380 -34.476 1.00 0.00 H +HETATM25969 H2 HOH B4401 -8.970 52.985 -33.937 1.00 0.00 H +HETATM25970 O HOH B4402 -16.723 57.115 -30.643 1.00 0.00 O +HETATM25971 H1 HOH B4402 -17.239 57.708 -30.096 1.00 0.00 H +HETATM25972 H2 HOH B4402 -16.758 56.275 -30.185 1.00 0.00 H +HETATM25973 O HOH B4403 -1.917 43.419 -40.481 1.00 0.00 O +HETATM25974 H1 HOH B4403 -2.690 43.389 -41.045 1.00 0.00 H +HETATM25975 H2 HOH B4403 -1.574 44.306 -40.592 1.00 0.00 H +HETATM25976 O HOH B4404 -17.164 48.017 -13.293 1.00 0.00 O +HETATM25977 H1 HOH B4404 -17.012 48.556 -12.517 1.00 0.00 H +HETATM25978 H2 HOH B4404 -16.307 47.955 -13.714 1.00 0.00 H +HETATM25979 O HOH B4405 -19.685 43.425 -30.798 1.00 0.00 O +HETATM25980 H1 HOH B4405 -20.538 43.764 -31.072 1.00 0.00 H +HETATM25981 H2 HOH B4405 -19.141 44.205 -30.691 1.00 0.00 H +HETATM25982 O HOH B4406 -11.225 52.133 -16.087 1.00 0.00 O +HETATM25983 H1 HOH B4406 -10.798 51.861 -16.900 1.00 0.00 H +HETATM25984 H2 HOH B4406 -10.510 52.218 -15.457 1.00 0.00 H +HETATM25985 O HOH B4407 -8.801 44.316 -19.937 1.00 0.00 O +HETATM25986 H1 HOH B4407 -8.249 44.957 -20.385 1.00 0.00 H +HETATM25987 H2 HOH B4407 -9.105 43.733 -20.632 1.00 0.00 H +HETATM25988 O HOH B4408 -19.455 53.894 -37.091 1.00 0.00 O +HETATM25989 H1 HOH B4408 -19.129 53.095 -36.676 1.00 0.00 H +HETATM25990 H2 HOH B4408 -19.976 54.322 -36.412 1.00 0.00 H +HETATM25991 O HOH B4409 -12.430 44.745 -24.714 1.00 0.00 O +HETATM25992 H1 HOH B4409 -11.561 45.131 -24.821 1.00 0.00 H +HETATM25993 H2 HOH B4409 -12.606 44.806 -23.775 1.00 0.00 H +HETATM25994 O HOH B4410 -14.981 45.812 -29.585 1.00 0.00 O +HETATM25995 H1 HOH B4410 -15.904 45.635 -29.404 1.00 0.00 H +HETATM25996 H2 HOH B4410 -14.827 45.424 -30.446 1.00 0.00 H +HETATM25997 O HOH B4411 -11.645 44.556 -30.110 1.00 0.00 O +HETATM25998 H1 HOH B4411 -10.816 44.090 -30.222 1.00 0.00 H +HETATM25999 H2 HOH B4411 -12.002 44.215 -29.289 1.00 0.00 H +HETATM26000 O HOH B4412 -13.453 55.329 -31.244 1.00 0.00 O +HETATM26001 H1 HOH B4412 -14.301 54.922 -31.420 1.00 0.00 H +HETATM26002 H2 HOH B4412 -13.643 56.266 -31.189 1.00 0.00 H +HETATM26003 O HOH B4413 -13.094 48.466 -33.795 1.00 0.00 O +HETATM26004 H1 HOH B4413 -13.031 47.757 -33.154 1.00 0.00 H +HETATM26005 H2 HOH B4413 -13.699 49.093 -33.401 1.00 0.00 H +HETATM26006 O HOH B4414 -18.365 40.694 -38.682 1.00 0.00 O +HETATM26007 H1 HOH B4414 -17.516 40.285 -38.851 1.00 0.00 H +HETATM26008 H2 HOH B4414 -18.211 41.629 -38.814 1.00 0.00 H +HETATM26009 O HOH B4415 -14.960 48.535 -36.581 1.00 0.00 O +HETATM26010 H1 HOH B4415 -14.471 48.269 -35.802 1.00 0.00 H +HETATM26011 H2 HOH B4415 -14.353 49.096 -37.064 1.00 0.00 H +HETATM26012 O HOH B4416 -15.299 49.895 -33.166 1.00 0.00 O +HETATM26013 H1 HOH B4416 -15.063 50.135 -32.270 1.00 0.00 H +HETATM26014 H2 HOH B4416 -16.232 49.684 -33.120 1.00 0.00 H +HETATM26015 O HOH B4417 -12.181 42.841 -36.496 1.00 0.00 O +HETATM26016 H1 HOH B4417 -11.789 43.321 -35.766 1.00 0.00 H +HETATM26017 H2 HOH B4417 -11.546 42.154 -36.701 1.00 0.00 H +HETATM26018 O HOH B4418 -21.608 50.135 -27.206 1.00 0.00 O +HETATM26019 H1 HOH B4418 -22.174 50.607 -27.817 1.00 0.00 H +HETATM26020 H2 HOH B4418 -22.214 49.682 -26.619 1.00 0.00 H +HETATM26021 O HOH B4419 -20.579 45.743 -24.599 1.00 0.00 O +HETATM26022 H1 HOH B4419 -19.836 45.208 -24.877 1.00 0.00 H +HETATM26023 H2 HOH B4419 -21.330 45.368 -25.060 1.00 0.00 H +HETATM26024 O HOH B4420 -17.107 45.301 -32.375 1.00 0.00 O +HETATM26025 H1 HOH B4420 -17.722 45.879 -32.827 1.00 0.00 H +HETATM26026 H2 HOH B4420 -16.731 44.760 -33.069 1.00 0.00 H +HETATM26027 O HOH B4421 -19.882 44.129 -34.534 1.00 0.00 O +HETATM26028 H1 HOH B4421 -20.553 43.491 -34.294 1.00 0.00 H +HETATM26029 H2 HOH B4421 -19.620 43.881 -35.420 1.00 0.00 H +HETATM26030 O HOH B4422 -6.166 51.011 -32.053 1.00 0.00 O +HETATM26031 H1 HOH B4422 -5.582 50.972 -32.810 1.00 0.00 H +HETATM26032 H2 HOH B4422 -7.043 50.908 -32.420 1.00 0.00 H +HETATM26033 O HOH B4423 -11.756 42.556 -40.499 1.00 0.00 O +HETATM26034 H1 HOH B4423 -12.124 42.926 -41.301 1.00 0.00 H +HETATM26035 H2 HOH B4423 -11.097 43.193 -40.221 1.00 0.00 H +HETATM26036 O HOH B4424 -20.376 49.846 -23.909 1.00 0.00 O +HETATM26037 H1 HOH B4424 -19.666 49.303 -24.253 1.00 0.00 H +HETATM26038 H2 HOH B4424 -20.236 50.705 -24.308 1.00 0.00 H +HETATM26039 O HOH B4425 -10.767 49.507 -39.977 1.00 0.00 O +HETATM26040 H1 HOH B4425 -10.290 48.760 -39.617 1.00 0.00 H +HETATM26041 H2 HOH B4425 -10.151 50.238 -39.914 1.00 0.00 H +HETATM26042 O HOH B4426 -13.691 51.099 -42.670 1.00 0.00 O +HETATM26043 H1 HOH B4426 -13.409 51.779 -43.282 1.00 0.00 H +HETATM26044 H2 HOH B4426 -13.778 51.553 -41.831 1.00 0.00 H +HETATM26045 O HOH B4427 -8.733 46.426 -34.158 1.00 0.00 O +HETATM26046 H1 HOH B4427 -8.752 46.426 -33.201 1.00 0.00 H +HETATM26047 H2 HOH B4427 -7.831 46.660 -34.379 1.00 0.00 H +HETATM26048 O HOH B4428 -17.015 54.762 -29.039 1.00 0.00 O +HETATM26049 H1 HOH B4428 -17.631 54.475 -28.365 1.00 0.00 H +HETATM26050 H2 HOH B4428 -16.660 53.949 -29.400 1.00 0.00 H +HETATM26051 O HOH B4429 -2.213 51.795 -34.451 1.00 0.00 O +HETATM26052 H1 HOH B4429 -2.169 52.746 -34.543 1.00 0.00 H +HETATM26053 H2 HOH B4429 -1.554 51.463 -35.061 1.00 0.00 H +HETATM26054 O HOH B4430 -22.796 41.651 -30.766 1.00 0.00 O +HETATM26055 H1 HOH B4430 -22.702 41.212 -31.611 1.00 0.00 H +HETATM26056 H2 HOH B4430 -22.591 42.568 -30.947 1.00 0.00 H +HETATM26057 O HOH B4431 -14.574 53.377 -22.443 1.00 0.00 O +HETATM26058 H1 HOH B4431 -14.460 52.427 -22.455 1.00 0.00 H +HETATM26059 H2 HOH B4431 -14.147 53.680 -23.245 1.00 0.00 H +HETATM26060 O HOH B4432 -18.494 50.948 -14.792 1.00 0.00 O +HETATM26061 H1 HOH B4432 -17.687 51.023 -14.284 1.00 0.00 H +HETATM26062 H2 HOH B4432 -19.176 50.790 -14.139 1.00 0.00 H +HETATM26063 O HOH B4433 -11.741 52.960 -28.811 1.00 0.00 O +HETATM26064 H1 HOH B4433 -12.109 53.152 -29.674 1.00 0.00 H +HETATM26065 H2 HOH B4433 -11.390 52.073 -28.892 1.00 0.00 H +HETATM26066 O HOH B4434 -14.229 48.358 -40.199 1.00 0.00 O +HETATM26067 H1 HOH B4434 -13.572 48.419 -40.892 1.00 0.00 H +HETATM26068 H2 HOH B4434 -13.778 48.667 -39.413 1.00 0.00 H +HETATM26069 O HOH B4435 -19.665 55.234 -20.017 1.00 0.00 O +HETATM26070 H1 HOH B4435 -19.808 55.714 -20.833 1.00 0.00 H +HETATM26071 H2 HOH B4435 -19.401 55.905 -19.388 1.00 0.00 H +HETATM26072 O HOH B4436 -21.457 56.269 -28.782 1.00 0.00 O +HETATM26073 H1 HOH B4436 -20.844 56.919 -28.440 1.00 0.00 H +HETATM26074 H2 HOH B4436 -22.127 56.189 -28.103 1.00 0.00 H +HETATM26075 O HOH B4437 -14.399 41.435 -33.979 1.00 0.00 O +HETATM26076 H1 HOH B4437 -13.486 41.598 -34.216 1.00 0.00 H +HETATM26077 H2 HOH B4437 -14.356 41.069 -33.096 1.00 0.00 H +HETATM26078 O HOH B4438 -11.856 49.206 -36.101 1.00 0.00 O +HETATM26079 H1 HOH B4438 -11.448 48.770 -36.850 1.00 0.00 H +HETATM26080 H2 HOH B4438 -11.754 48.587 -35.378 1.00 0.00 H +HETATM26081 O HOH B4439 -3.690 54.369 -32.287 1.00 0.00 O +HETATM26082 H1 HOH B4439 -3.902 54.786 -31.452 1.00 0.00 H +HETATM26083 H2 HOH B4439 -4.541 54.170 -32.678 1.00 0.00 H +HETATM26084 O HOH B4440 -6.121 50.627 -15.548 1.00 0.00 O +HETATM26085 H1 HOH B4440 -6.432 50.687 -16.451 1.00 0.00 H +HETATM26086 H2 HOH B4440 -5.173 50.741 -15.612 1.00 0.00 H +HETATM26087 O HOH B4441 -19.306 52.012 -25.000 1.00 0.00 O +HETATM26088 H1 HOH B4441 -18.540 51.530 -25.312 1.00 0.00 H +HETATM26089 H2 HOH B4441 -19.683 52.400 -25.790 1.00 0.00 H +HETATM26090 O HOH B4442 -19.902 46.805 -22.050 1.00 0.00 O +HETATM26091 H1 HOH B4442 -19.996 46.531 -22.963 1.00 0.00 H +HETATM26092 H2 HOH B4442 -19.912 47.761 -22.084 1.00 0.00 H +HETATM26093 O HOH B4443 -7.573 48.651 -21.232 1.00 0.00 O +HETATM26094 H1 HOH B4443 -8.246 48.077 -21.598 1.00 0.00 H +HETATM26095 H2 HOH B4443 -6.988 48.062 -20.756 1.00 0.00 H +HETATM26096 O HOH B4444 -7.038 41.129 -25.773 1.00 0.00 O +HETATM26097 H1 HOH B4444 -7.226 41.979 -25.375 1.00 0.00 H +HETATM26098 H2 HOH B4444 -7.780 40.578 -25.525 1.00 0.00 H +HETATM26099 O HOH B4445 -18.286 54.672 -31.702 1.00 0.00 O +HETATM26100 H1 HOH B4445 -18.905 55.191 -32.215 1.00 0.00 H +HETATM26101 H2 HOH B4445 -18.376 55.006 -30.809 1.00 0.00 H +HETATM26102 O HOH B4446 -10.931 55.987 -34.641 1.00 0.00 O +HETATM26103 H1 HOH B4446 -10.993 55.755 -35.567 1.00 0.00 H +HETATM26104 H2 HOH B4446 -11.592 56.668 -34.519 1.00 0.00 H +HETATM26105 O HOH B4447 -15.870 43.952 -34.533 1.00 0.00 O +HETATM26106 H1 HOH B4447 -15.509 44.268 -35.361 1.00 0.00 H +HETATM26107 H2 HOH B4447 -15.391 43.142 -34.356 1.00 0.00 H +HETATM26108 O HOH B4448 -20.200 47.854 -36.587 1.00 0.00 O +HETATM26109 H1 HOH B4448 -20.772 48.145 -35.877 1.00 0.00 H +HETATM26110 H2 HOH B4448 -20.049 48.640 -37.112 1.00 0.00 H +HETATM26111 O HOH B4449 -3.441 47.936 -25.292 1.00 0.00 O +HETATM26112 H1 HOH B4449 -3.882 48.254 -24.504 1.00 0.00 H +HETATM26113 H2 HOH B4449 -3.076 48.723 -25.697 1.00 0.00 H +HETATM26114 O HOH B4450 -16.726 55.403 -42.584 1.00 0.00 O +HETATM26115 H1 HOH B4450 -16.234 54.720 -42.129 1.00 0.00 H +HETATM26116 H2 HOH B4450 -16.222 56.203 -42.434 1.00 0.00 H +HETATM26117 O HOH B4451 -14.600 42.698 -37.504 1.00 0.00 O +HETATM26118 H1 HOH B4451 -13.751 42.549 -37.086 1.00 0.00 H +HETATM26119 H2 HOH B4451 -14.572 42.169 -38.301 1.00 0.00 H +HETATM26120 O HOH B4452 -15.346 56.213 -27.535 1.00 0.00 O +HETATM26121 H1 HOH B4452 -15.643 55.824 -26.713 1.00 0.00 H +HETATM26122 H2 HOH B4452 -15.969 55.895 -28.189 1.00 0.00 H +HETATM26123 O HOH B4453 0.573 50.523 -20.711 1.00 0.00 O +HETATM26124 H1 HOH B4453 0.034 49.954 -20.162 1.00 0.00 H +HETATM26125 H2 HOH B4453 -0.024 51.213 -21.002 1.00 0.00 H +HETATM26126 O HOH B4454 -11.380 45.893 -22.240 1.00 0.00 O +HETATM26127 H1 HOH B4454 -11.105 46.807 -22.311 1.00 0.00 H +HETATM26128 H2 HOH B4454 -10.917 45.563 -21.470 1.00 0.00 H +HETATM26129 O HOH B4455 -10.380 49.833 -14.049 1.00 0.00 O +HETATM26130 H1 HOH B4455 -9.653 49.273 -13.777 1.00 0.00 H +HETATM26131 H2 HOH B4455 -10.018 50.368 -14.756 1.00 0.00 H +HETATM26132 O HOH B4456 -9.365 46.931 -15.097 1.00 0.00 O +HETATM26133 H1 HOH B4456 -9.140 46.856 -14.170 1.00 0.00 H +HETATM26134 H2 HOH B4456 -10.222 46.511 -15.171 1.00 0.00 H +HETATM26135 O HOH B4457 -4.596 56.835 -36.352 1.00 0.00 O +HETATM26136 H1 HOH B4457 -4.746 57.610 -36.892 1.00 0.00 H +HETATM26137 H2 HOH B4457 -5.242 56.903 -35.649 1.00 0.00 H +HETATM26138 O HOH B4458 0.555 55.134 -33.558 1.00 0.00 O +HETATM26139 H1 HOH B4458 0.944 54.401 -33.080 1.00 0.00 H +HETATM26140 H2 HOH B4458 0.956 55.095 -34.426 1.00 0.00 H +HETATM26141 O HOH B4459 -18.630 51.364 -30.859 1.00 0.00 O +HETATM26142 H1 HOH B4459 -18.862 51.583 -29.956 1.00 0.00 H +HETATM26143 H2 HOH B4459 -17.787 51.794 -31.000 1.00 0.00 H +HETATM26144 O HOH B4460 4.699 42.182 -29.565 1.00 0.00 O +HETATM26145 H1 HOH B4460 4.818 42.537 -28.684 1.00 0.00 H +HETATM26146 H2 HOH B4460 5.588 42.041 -29.890 1.00 0.00 H +HETATM26147 O HOH B4461 -9.025 47.676 -29.575 1.00 0.00 O +HETATM26148 H1 HOH B4461 -8.866 46.956 -30.185 1.00 0.00 H +HETATM26149 H2 HOH B4461 -8.152 47.942 -29.286 1.00 0.00 H +HETATM26150 O HOH B4462 -21.896 53.247 -31.628 1.00 0.00 O +HETATM26151 H1 HOH B4462 -21.405 53.132 -30.814 1.00 0.00 H +HETATM26152 H2 HOH B4462 -21.979 54.196 -31.725 1.00 0.00 H +HETATM26153 O HOH B4463 -20.291 50.786 -32.954 1.00 0.00 O +HETATM26154 H1 HOH B4463 -21.014 51.397 -32.817 1.00 0.00 H +HETATM26155 H2 HOH B4463 -19.685 50.966 -32.234 1.00 0.00 H +HETATM26156 O HOH B4464 -21.902 42.083 -33.659 1.00 0.00 O +HETATM26157 H1 HOH B4464 -22.451 42.821 -33.926 1.00 0.00 H +HETATM26158 H2 HOH B4464 -22.490 41.328 -33.678 1.00 0.00 H +HETATM26159 O HOH B4465 -21.352 55.904 -31.549 1.00 0.00 O +HETATM26160 H1 HOH B4465 -21.397 55.974 -30.595 1.00 0.00 H +HETATM26161 H2 HOH B4465 -21.263 56.808 -31.852 1.00 0.00 H +HETATM26162 O HOH B4466 -11.798 54.005 -26.404 1.00 0.00 O +HETATM26163 H1 HOH B4466 -11.684 53.559 -27.244 1.00 0.00 H +HETATM26164 H2 HOH B4466 -10.979 54.483 -26.273 1.00 0.00 H +HETATM26165 O HOH B4467 -8.661 51.877 -15.120 1.00 0.00 O +HETATM26166 H1 HOH B4467 -7.824 51.417 -15.047 1.00 0.00 H +HETATM26167 H2 HOH B4467 -8.459 52.781 -14.878 1.00 0.00 H +HETATM26168 O HOH B4468 -14.877 55.745 -39.271 1.00 0.00 O +HETATM26169 H1 HOH B4468 -14.606 55.613 -38.362 1.00 0.00 H +HETATM26170 H2 HOH B4468 -14.466 56.571 -39.526 1.00 0.00 H +HETATM26171 O HOH B4469 -16.352 40.865 -29.082 1.00 0.00 O +HETATM26172 H1 HOH B4469 -16.185 41.618 -29.649 1.00 0.00 H +HETATM26173 H2 HOH B4469 -15.787 41.008 -28.321 1.00 0.00 H +HETATM26174 O HOH B4470 -5.381 48.161 -37.176 1.00 0.00 O +HETATM26175 H1 HOH B4470 -4.463 48.192 -36.905 1.00 0.00 H +HETATM26176 H2 HOH B4470 -5.527 47.249 -37.425 1.00 0.00 H +HETATM26177 O HOH B4471 -18.569 55.892 -38.833 1.00 0.00 O +HETATM26178 H1 HOH B4471 -17.777 55.456 -39.147 1.00 0.00 H +HETATM26179 H2 HOH B4471 -18.754 55.475 -37.991 1.00 0.00 H +HETATM26180 O HOH B4472 -8.737 51.465 -39.422 1.00 0.00 O +HETATM26181 H1 HOH B4472 -7.917 50.988 -39.299 1.00 0.00 H +HETATM26182 H2 HOH B4472 -8.908 51.873 -38.572 1.00 0.00 H +HETATM26183 O HOH B4473 -10.751 54.872 -31.889 1.00 0.00 O +HETATM26184 H1 HOH B4473 -11.536 55.184 -31.439 1.00 0.00 H +HETATM26185 H2 HOH B4473 -10.871 55.145 -32.798 1.00 0.00 H +HETATM26186 O HOH B4474 -17.637 50.223 -26.233 1.00 0.00 O +HETATM26187 H1 HOH B4474 -16.701 50.026 -26.271 1.00 0.00 H +HETATM26188 H2 HOH B4474 -18.041 49.412 -25.924 1.00 0.00 H +HETATM26189 O HOH B4475 -10.928 40.378 -38.020 1.00 0.00 O +HETATM26190 H1 HOH B4475 -10.111 40.357 -37.523 1.00 0.00 H +HETATM26191 H2 HOH B4475 -10.654 40.324 -38.936 1.00 0.00 H +HETATM26192 O HOH B4476 -16.241 57.136 -33.461 1.00 0.00 O +HETATM26193 H1 HOH B4476 -16.260 58.054 -33.734 1.00 0.00 H +HETATM26194 H2 HOH B4476 -16.375 57.165 -32.514 1.00 0.00 H +HETATM26195 O HOH B4477 -12.511 48.685 -42.327 1.00 0.00 O +HETATM26196 H1 HOH B4477 -12.899 49.516 -42.599 1.00 0.00 H +HETATM26197 H2 HOH B4477 -11.567 48.840 -42.353 1.00 0.00 H +HETATM26198 O HOH B4478 -15.590 54.641 -32.633 1.00 0.00 O +HETATM26199 H1 HOH B4478 -16.473 54.486 -32.296 1.00 0.00 H +HETATM26200 H2 HOH B4478 -15.642 55.500 -33.053 1.00 0.00 H +HETATM26201 O HOH B4479 1.404 55.391 -27.550 1.00 0.00 O +HETATM26202 H1 HOH B4479 2.223 55.266 -28.029 1.00 0.00 H +HETATM26203 H2 HOH B4479 1.459 54.778 -26.817 1.00 0.00 H +HETATM26204 O HOH B4480 -9.640 44.844 -36.409 1.00 0.00 O +HETATM26205 H1 HOH B4480 -9.084 44.068 -36.478 1.00 0.00 H +HETATM26206 H2 HOH B4480 -9.104 45.483 -35.939 1.00 0.00 H +HETATM26207 O HOH B4481 -9.570 55.307 -26.284 1.00 0.00 O +HETATM26208 H1 HOH B4481 -9.459 56.115 -26.785 1.00 0.00 H +HETATM26209 H2 HOH B4481 -8.699 55.120 -25.934 1.00 0.00 H +HETATM26210 O HOH B4482 -16.644 53.066 -16.377 1.00 0.00 O +HETATM26211 H1 HOH B4482 -16.872 52.549 -15.604 1.00 0.00 H +HETATM26212 H2 HOH B4482 -15.946 53.649 -16.080 1.00 0.00 H +HETATM26213 O HOH B4483 3.081 52.295 -30.494 1.00 0.00 O +HETATM26214 H1 HOH B4483 2.596 51.475 -30.407 1.00 0.00 H +HETATM26215 H2 HOH B4483 3.944 52.031 -30.813 1.00 0.00 H +HETATM26216 O HOH B4484 -4.568 50.767 -34.326 1.00 0.00 O +HETATM26217 H1 HOH B4484 -3.665 51.076 -34.404 1.00 0.00 H +HETATM26218 H2 HOH B4484 -5.083 51.403 -34.823 1.00 0.00 H +HETATM26219 O HOH B4485 -10.696 51.854 -34.834 1.00 0.00 O +HETATM26220 H1 HOH B4485 -11.414 52.261 -34.348 1.00 0.00 H +HETATM26221 H2 HOH B4485 -10.981 50.951 -34.971 1.00 0.00 H +HETATM26222 O HOH B4486 -19.940 39.784 -33.993 1.00 0.00 O +HETATM26223 H1 HOH B4486 -19.418 40.143 -33.276 1.00 0.00 H +HETATM26224 H2 HOH B4486 -20.664 40.402 -34.096 1.00 0.00 H +HETATM26225 O HOH B4487 -21.174 55.101 -35.150 1.00 0.00 O +HETATM26226 H1 HOH B4487 -21.772 55.228 -35.886 1.00 0.00 H +HETATM26227 H2 HOH B4487 -21.646 54.521 -34.554 1.00 0.00 H +HETATM26228 O HOH B4488 -10.880 50.062 -27.724 1.00 0.00 O +HETATM26229 H1 HOH B4488 -10.254 50.776 -27.604 1.00 0.00 H +HETATM26230 H2 HOH B4488 -10.361 49.349 -28.099 1.00 0.00 H +HETATM26231 O HOH B4489 4.430 46.566 -28.028 1.00 0.00 O +HETATM26232 H1 HOH B4489 4.223 46.154 -28.866 1.00 0.00 H +HETATM26233 H2 HOH B4489 3.606 46.965 -27.747 1.00 0.00 H +HETATM26234 O HOH B4490 -18.021 52.344 -22.343 1.00 0.00 O +HETATM26235 H1 HOH B4490 -18.608 52.450 -23.092 1.00 0.00 H +HETATM26236 H2 HOH B4490 -17.564 53.182 -22.276 1.00 0.00 H +HETATM26237 O HOH B4491 -22.178 42.247 -28.125 1.00 0.00 O +HETATM26238 H1 HOH B4491 -22.386 41.829 -28.961 1.00 0.00 H +HETATM26239 H2 HOH B4491 -21.613 42.984 -28.360 1.00 0.00 H +HETATM26240 O HOH B4492 -4.018 41.006 -28.751 1.00 0.00 O +HETATM26241 H1 HOH B4492 -3.127 40.879 -29.077 1.00 0.00 H +HETATM26242 H2 HOH B4492 -4.044 41.923 -28.476 1.00 0.00 H +HETATM26243 O HOH B4493 -13.164 53.045 -33.514 1.00 0.00 O +HETATM26244 H1 HOH B4493 -12.879 53.000 -32.602 1.00 0.00 H +HETATM26245 H2 HOH B4493 -13.903 53.653 -33.505 1.00 0.00 H +HETATM26246 O HOH B4494 -19.083 56.411 -41.901 1.00 0.00 O +HETATM26247 H1 HOH B4494 -18.174 56.215 -41.672 1.00 0.00 H +HETATM26248 H2 HOH B4494 -19.277 55.825 -42.632 1.00 0.00 H +HETATM26249 O HOH B4495 -18.411 41.110 -32.306 1.00 0.00 O +HETATM26250 H1 HOH B4495 -17.663 41.705 -32.262 1.00 0.00 H +HETATM26251 H2 HOH B4495 -19.170 41.664 -32.122 1.00 0.00 H +HETATM26252 O HOH B4496 -10.335 49.116 -33.113 1.00 0.00 O +HETATM26253 H1 HOH B4496 -11.286 49.042 -33.195 1.00 0.00 H +HETATM26254 H2 HOH B4496 -9.995 48.333 -33.547 1.00 0.00 H +HETATM26255 O HOH B4497 -10.531 55.807 -23.230 1.00 0.00 O +HETATM26256 H1 HOH B4497 -10.989 55.420 -23.976 1.00 0.00 H +HETATM26257 H2 HOH B4497 -10.219 56.653 -23.554 1.00 0.00 H +HETATM26258 O HOH B4498 -6.446 53.709 -29.005 1.00 0.00 O +HETATM26259 H1 HOH B4498 -7.399 53.729 -28.925 1.00 0.00 H +HETATM26260 H2 HOH B4498 -6.127 53.958 -28.137 1.00 0.00 H +HETATM26261 O HOH B4499 -6.408 44.592 -42.811 1.00 0.00 O +HETATM26262 H1 HOH B4499 -7.320 44.860 -42.695 1.00 0.00 H +HETATM26263 H2 HOH B4499 -6.174 44.173 -41.982 1.00 0.00 H +HETATM26264 O HOH B4500 -18.290 51.570 -40.019 1.00 0.00 O +HETATM26265 H1 HOH B4500 -19.110 52.063 -40.056 1.00 0.00 H +HETATM26266 H2 HOH B4500 -17.652 52.192 -39.670 1.00 0.00 H +HETATM26267 O HOH B4501 -3.587 51.774 -25.544 1.00 0.00 O +HETATM26268 H1 HOH B4501 -3.041 51.061 -25.875 1.00 0.00 H +HETATM26269 H2 HOH B4501 -3.461 52.485 -26.173 1.00 0.00 H +HETATM26270 O HOH B4502 -8.276 50.561 -33.563 1.00 0.00 O +HETATM26271 H1 HOH B4502 -9.065 50.172 -33.186 1.00 0.00 H +HETATM26272 H2 HOH B4502 -8.039 49.976 -34.282 1.00 0.00 H +HETATM26273 O HOH B4503 -12.492 51.755 -40.005 1.00 0.00 O +HETATM26274 H1 HOH B4503 -12.776 51.777 -39.092 1.00 0.00 H +HETATM26275 H2 HOH B4503 -12.088 50.894 -40.111 1.00 0.00 H +HETATM26276 O HOH B4504 -17.990 43.692 -36.867 1.00 0.00 O +HETATM26277 H1 HOH B4504 -17.548 43.975 -36.067 1.00 0.00 H +HETATM26278 H2 HOH B4504 -17.595 44.222 -37.560 1.00 0.00 H +HETATM26279 O HOH B4505 -6.550 50.485 -18.431 1.00 0.00 O +HETATM26280 H1 HOH B4505 -7.321 50.022 -18.759 1.00 0.00 H +HETATM26281 H2 HOH B4505 -5.813 50.069 -18.877 1.00 0.00 H +HETATM26282 O HOH B4506 -3.379 56.631 -41.659 1.00 0.00 O +HETATM26283 H1 HOH B4506 -3.022 57.505 -41.818 1.00 0.00 H +HETATM26284 H2 HOH B4506 -3.967 56.744 -40.913 1.00 0.00 H +HETATM26285 O HOH B4507 2.781 52.901 -26.615 1.00 0.00 O +HETATM26286 H1 HOH B4507 3.129 52.315 -25.943 1.00 0.00 H +HETATM26287 H2 HOH B4507 2.099 52.389 -27.050 1.00 0.00 H +HETATM26288 O HOH B4508 4.110 50.749 -33.504 1.00 0.00 O +HETATM26289 H1 HOH B4508 4.524 50.989 -32.675 1.00 0.00 H +HETATM26290 H2 HOH B4508 4.530 51.312 -34.154 1.00 0.00 H +HETATM26291 O HOH B4509 -17.940 49.055 -33.477 1.00 0.00 O +HETATM26292 H1 HOH B4509 -18.718 49.610 -33.534 1.00 0.00 H +HETATM26293 H2 HOH B4509 -18.179 48.257 -33.949 1.00 0.00 H +HETATM26294 O HOH B4510 -6.398 50.010 -38.805 1.00 0.00 O +HETATM26295 H1 HOH B4510 -5.808 50.754 -38.680 1.00 0.00 H +HETATM26296 H2 HOH B4510 -6.146 49.387 -38.124 1.00 0.00 H +HETATM26297 O HOH B4511 -9.808 51.146 -30.640 1.00 0.00 O +HETATM26298 H1 HOH B4511 -9.059 51.736 -30.729 1.00 0.00 H +HETATM26299 H2 HOH B4511 -9.530 50.339 -31.074 1.00 0.00 H +HETATM26300 O HOH B4512 -13.839 44.651 -32.060 1.00 0.00 O +HETATM26301 H1 HOH B4512 -13.925 45.322 -32.738 1.00 0.00 H +HETATM26302 H2 HOH B4512 -12.992 44.829 -31.652 1.00 0.00 H +HETATM26303 O HOH B4513 -16.370 53.615 -38.858 1.00 0.00 O +HETATM26304 H1 HOH B4513 -15.688 54.229 -39.129 1.00 0.00 H +HETATM26305 H2 HOH B4513 -16.446 53.742 -37.912 1.00 0.00 H +HETATM26306 O HOH B4514 -6.515 45.611 -36.825 1.00 0.00 O +HETATM26307 H1 HOH B4514 -5.598 45.426 -37.027 1.00 0.00 H +HETATM26308 H2 HOH B4514 -7.004 45.221 -37.549 1.00 0.00 H +HETATM26309 O HOH B4515 0.449 47.244 -34.535 1.00 0.00 O +HETATM26310 H1 HOH B4515 0.559 46.545 -35.180 1.00 0.00 H +HETATM26311 H2 HOH B4515 1.127 47.882 -34.755 1.00 0.00 H +HETATM26312 O HOH B4516 -14.722 51.656 -35.269 1.00 0.00 O +HETATM26313 H1 HOH B4516 -13.968 52.092 -34.872 1.00 0.00 H +HETATM26314 H2 HOH B4516 -15.094 51.128 -34.563 1.00 0.00 H +HETATM26315 O HOH B4517 -6.531 51.147 -22.072 1.00 0.00 O +HETATM26316 H1 HOH B4517 -6.794 50.311 -21.688 1.00 0.00 H +HETATM26317 H2 HOH B4517 -7.348 51.637 -22.165 1.00 0.00 H +HETATM26318 O HOH B4518 -7.965 43.443 -24.097 1.00 0.00 O +HETATM26319 H1 HOH B4518 -7.262 44.093 -24.100 1.00 0.00 H +HETATM26320 H2 HOH B4518 -8.175 43.321 -23.171 1.00 0.00 H +HETATM26321 O HOH B4519 -12.727 47.941 -19.538 1.00 0.00 O +HETATM26322 H1 HOH B4519 -12.452 47.308 -18.874 1.00 0.00 H +HETATM26323 H2 HOH B4519 -12.441 48.787 -19.194 1.00 0.00 H +HETATM26324 O HOH B4520 -6.033 48.450 -26.129 1.00 0.00 O +HETATM26325 H1 HOH B4520 -6.177 49.265 -25.648 1.00 0.00 H +HETATM26326 H2 HOH B4520 -5.117 48.230 -25.960 1.00 0.00 H +HETATM26327 O HOH B4521 -16.548 49.519 -41.243 1.00 0.00 O +HETATM26328 H1 HOH B4521 -15.673 49.209 -41.011 1.00 0.00 H +HETATM26329 H2 HOH B4521 -17.002 49.608 -40.405 1.00 0.00 H +HETATM26330 O HOH B4522 -16.905 49.368 -16.656 1.00 0.00 O +HETATM26331 H1 HOH B4522 -17.293 49.965 -16.016 1.00 0.00 H +HETATM26332 H2 HOH B4522 -16.503 49.942 -17.307 1.00 0.00 H +HETATM26333 O HOH B4523 -10.884 48.174 -25.363 1.00 0.00 O +HETATM26334 H1 HOH B4523 -11.800 48.287 -25.107 1.00 0.00 H +HETATM26335 H2 HOH B4523 -10.654 48.994 -25.800 1.00 0.00 H +HETATM26336 O HOH B4524 2.761 53.304 -36.569 1.00 0.00 O +HETATM26337 H1 HOH B4524 1.841 53.538 -36.691 1.00 0.00 H +HETATM26338 H2 HOH B4524 3.159 54.088 -36.191 1.00 0.00 H +HETATM26339 O HOH B4525 -18.980 49.651 -21.601 1.00 0.00 O +HETATM26340 H1 HOH B4525 -19.884 49.898 -21.407 1.00 0.00 H +HETATM26341 H2 HOH B4525 -18.490 50.471 -21.546 1.00 0.00 H +HETATM26342 O HOH B4526 -8.673 53.460 -21.636 1.00 0.00 O +HETATM26343 H1 HOH B4526 -9.443 54.026 -21.692 1.00 0.00 H +HETATM26344 H2 HOH B4526 -8.627 53.208 -20.714 1.00 0.00 H +HETATM26345 O HOH B4527 -18.996 45.665 -38.605 1.00 0.00 O +HETATM26346 H1 HOH B4527 -18.434 46.407 -38.828 1.00 0.00 H +HETATM26347 H2 HOH B4527 -19.245 45.818 -37.693 1.00 0.00 H +HETATM26348 O HOH B4528 -8.173 52.598 -18.818 1.00 0.00 O +HETATM26349 H1 HOH B4528 -7.420 52.195 -18.386 1.00 0.00 H +HETATM26350 H2 HOH B4528 -8.864 51.937 -18.762 1.00 0.00 H +HETATM26351 O HOH B4529 -4.064 52.496 -21.625 1.00 0.00 O +HETATM26352 H1 HOH B4529 -4.806 52.521 -21.022 1.00 0.00 H +HETATM26353 H2 HOH B4529 -4.338 53.037 -22.366 1.00 0.00 H +HETATM26354 O HOH B4530 -0.785 51.090 -39.804 1.00 0.00 O +HETATM26355 H1 HOH B4530 -1.677 51.436 -39.822 1.00 0.00 H +HETATM26356 H2 HOH B4530 -0.260 51.758 -40.245 1.00 0.00 H +HETATM26357 O HOH B4531 -5.955 54.585 -22.419 1.00 0.00 O +HETATM26358 H1 HOH B4531 -5.532 55.006 -21.670 1.00 0.00 H +HETATM26359 H2 HOH B4531 -6.847 54.406 -22.121 1.00 0.00 H +HETATM26360 O HOH B4532 -9.396 54.979 -19.190 1.00 0.00 O +HETATM26361 H1 HOH B4532 -8.741 55.533 -19.615 1.00 0.00 H +HETATM26362 H2 HOH B4532 -8.885 54.312 -18.732 1.00 0.00 H +HETATM26363 O HOH B4533 -6.649 48.829 -28.614 1.00 0.00 O +HETATM26364 H1 HOH B4533 -6.164 49.654 -28.612 1.00 0.00 H +HETATM26365 H2 HOH B4533 -6.609 48.525 -27.707 1.00 0.00 H +HETATM26366 O HOH B4534 -7.313 44.105 -39.451 1.00 0.00 O +HETATM26367 H1 HOH B4534 -7.049 43.242 -39.132 1.00 0.00 H +HETATM26368 H2 HOH B4534 -8.039 43.927 -40.050 1.00 0.00 H +HETATM26369 O HOH B4535 -12.229 52.864 -19.664 1.00 0.00 O +HETATM26370 H1 HOH B4535 -11.576 52.971 -20.356 1.00 0.00 H +HETATM26371 H2 HOH B4535 -12.544 53.751 -19.492 1.00 0.00 H +HETATM26372 O HOH B4536 -15.072 44.563 -26.466 1.00 0.00 O +HETATM26373 H1 HOH B4536 -15.894 44.580 -26.956 1.00 0.00 H +HETATM26374 H2 HOH B4536 -15.341 44.524 -25.548 1.00 0.00 H +HETATM26375 O HOH B4537 -14.087 49.701 -30.547 1.00 0.00 O +HETATM26376 H1 HOH B4537 -13.531 48.929 -30.655 1.00 0.00 H +HETATM26377 H2 HOH B4537 -14.189 49.792 -29.599 1.00 0.00 H +HETATM26378 O HOH B4538 -12.852 50.469 -18.512 1.00 0.00 O +HETATM26379 H1 HOH B4538 -12.597 51.302 -18.910 1.00 0.00 H +HETATM26380 H2 HOH B4538 -13.618 50.189 -19.013 1.00 0.00 H +HETATM26381 O HOH B4539 4.459 47.086 -40.857 1.00 0.00 O +HETATM26382 H1 HOH B4539 4.498 46.792 -39.947 1.00 0.00 H +HETATM26383 H2 HOH B4539 5.168 46.611 -41.292 1.00 0.00 H +HETATM26384 O HOH B4540 -11.540 45.910 -17.289 1.00 0.00 O +HETATM26385 H1 HOH B4540 -12.150 46.614 -17.071 1.00 0.00 H +HETATM26386 H2 HOH B4540 -12.082 45.246 -17.715 1.00 0.00 H +HETATM26387 O HOH B4541 -2.298 49.201 -13.661 1.00 0.00 O +HETATM26388 H1 HOH B4541 -1.412 48.841 -13.714 1.00 0.00 H +HETATM26389 H2 HOH B4541 -2.872 48.446 -13.786 1.00 0.00 H +HETATM26390 O HOH B4542 -6.535 45.615 -24.793 1.00 0.00 O +HETATM26391 H1 HOH B4542 -5.632 45.434 -25.056 1.00 0.00 H +HETATM26392 H2 HOH B4542 -6.586 46.570 -24.750 1.00 0.00 H +HETATM26393 O HOH B4543 -2.795 49.907 -29.587 1.00 0.00 O +HETATM26394 H1 HOH B4543 -3.570 50.329 -29.216 1.00 0.00 H +HETATM26395 H2 HOH B4543 -2.672 50.333 -30.435 1.00 0.00 H +HETATM26396 O HOH B4544 -21.329 52.687 -17.536 1.00 0.00 O +HETATM26397 H1 HOH B4544 -20.837 52.539 -18.343 1.00 0.00 H +HETATM26398 H2 HOH B4544 -21.640 51.818 -17.281 1.00 0.00 H +HETATM26399 O HOH B4545 -18.708 47.989 -24.893 1.00 0.00 O +HETATM26400 H1 HOH B4545 -18.109 47.693 -24.207 1.00 0.00 H +HETATM26401 H2 HOH B4545 -19.183 47.200 -25.153 1.00 0.00 H +HETATM26402 O HOH B4546 -18.461 46.078 -19.969 1.00 0.00 O +HETATM26403 H1 HOH B4546 -18.508 45.122 -19.984 1.00 0.00 H +HETATM26404 H2 HOH B4546 -19.114 46.361 -20.608 1.00 0.00 H +HETATM26405 O HOH B4547 -20.817 52.596 -39.870 1.00 0.00 O +HETATM26406 H1 HOH B4547 -21.650 52.228 -39.573 1.00 0.00 H +HETATM26407 H2 HOH B4547 -20.910 53.539 -39.734 1.00 0.00 H +HETATM26408 O HOH B4548 -12.292 42.102 -17.490 1.00 0.00 O +HETATM26409 H1 HOH B4548 -12.477 42.156 -16.553 1.00 0.00 H +HETATM26410 H2 HOH B4548 -12.697 42.886 -17.861 1.00 0.00 H +HETATM26411 O HOH B4549 -20.899 49.417 -15.998 1.00 0.00 O +HETATM26412 H1 HOH B4549 -20.663 48.531 -16.272 1.00 0.00 H +HETATM26413 H2 HOH B4549 -20.274 49.629 -15.305 1.00 0.00 H +HETATM26414 O HOH B4550 -4.256 43.651 -28.118 1.00 0.00 O +HETATM26415 H1 HOH B4550 -3.764 44.315 -28.601 1.00 0.00 H +HETATM26416 H2 HOH B4550 -5.108 43.620 -28.553 1.00 0.00 H +HETATM26417 O HOH B4551 -14.082 56.736 -16.909 1.00 0.00 O +HETATM26418 H1 HOH B4551 -13.759 56.198 -17.633 1.00 0.00 H +HETATM26419 H2 HOH B4551 -13.837 57.630 -17.147 1.00 0.00 H +HETATM26420 O HOH B4552 -18.676 46.375 -15.180 1.00 0.00 O +HETATM26421 H1 HOH B4552 -18.099 46.598 -15.910 1.00 0.00 H +HETATM26422 H2 HOH B4552 -18.142 46.521 -14.399 1.00 0.00 H +HETATM26423 O HOH B4553 -15.349 49.914 -19.742 1.00 0.00 O +HETATM26424 H1 HOH B4553 -16.007 50.507 -19.379 1.00 0.00 H +HETATM26425 H2 HOH B4553 -15.835 49.118 -19.958 1.00 0.00 H +HETATM26426 O HOH B4554 -21.736 49.002 -30.490 1.00 0.00 O +HETATM26427 H1 HOH B4554 -22.247 49.623 -29.972 1.00 0.00 H +HETATM26428 H2 HOH B4554 -22.388 48.421 -30.880 1.00 0.00 H +HETATM26429 O HOH B4555 -14.252 41.577 -39.733 1.00 0.00 O +HETATM26430 H1 HOH B4555 -14.802 41.648 -40.514 1.00 0.00 H +HETATM26431 H2 HOH B4555 -13.398 41.908 -40.011 1.00 0.00 H +HETATM26432 O HOH B4556 -17.217 46.954 -17.604 1.00 0.00 O +HETATM26433 H1 HOH B4556 -17.698 46.840 -18.423 1.00 0.00 H +HETATM26434 H2 HOH B4556 -17.098 47.900 -17.525 1.00 0.00 H +HETATM26435 O HOH B4557 -10.061 50.634 -18.145 1.00 0.00 O +HETATM26436 H1 HOH B4557 -10.899 50.500 -18.587 1.00 0.00 H +HETATM26437 H2 HOH B4557 -9.762 49.752 -17.925 1.00 0.00 H +HETATM26438 O HOH B4558 0.396 45.884 -25.999 1.00 0.00 O +HETATM26439 H1 HOH B4558 -0.543 45.844 -26.181 1.00 0.00 H +HETATM26440 H2 HOH B4558 0.810 45.555 -26.797 1.00 0.00 H +HETATM26441 O HOH B4559 -19.215 51.283 -28.027 1.00 0.00 O +HETATM26442 H1 HOH B4559 -19.979 50.863 -27.633 1.00 0.00 H +HETATM26443 H2 HOH B4559 -18.465 50.837 -27.632 1.00 0.00 H +HETATM26444 O HOH B4560 -12.949 41.228 -20.781 1.00 0.00 O +HETATM26445 H1 HOH B4560 -12.574 41.109 -19.908 1.00 0.00 H +HETATM26446 H2 HOH B4560 -12.199 41.434 -21.339 1.00 0.00 H +HETATM26447 O HOH B4561 -19.998 41.849 -20.553 1.00 0.00 O +HETATM26448 H1 HOH B4561 -19.327 42.401 -20.150 1.00 0.00 H +HETATM26449 H2 HOH B4561 -20.618 42.468 -20.937 1.00 0.00 H +HETATM26450 O HOH B4562 -16.570 56.358 -36.081 1.00 0.00 O +HETATM26451 H1 HOH B4562 -16.757 55.428 -35.956 1.00 0.00 H +HETATM26452 H2 HOH B4562 -16.539 56.719 -35.195 1.00 0.00 H +HETATM26453 O HOH B4563 -14.826 54.659 -15.154 1.00 0.00 O +HETATM26454 H1 HOH B4563 -14.403 55.424 -15.545 1.00 0.00 H +HETATM26455 H2 HOH B4563 -15.312 55.009 -14.407 1.00 0.00 H +HETATM26456 O HOH B4564 -22.597 40.440 -14.209 1.00 0.00 O +HETATM26457 H1 HOH B4564 -21.797 40.886 -13.931 1.00 0.00 H +HETATM26458 H2 HOH B4564 -23.264 41.127 -14.217 1.00 0.00 H +HETATM26459 O HOH B4565 -11.641 52.028 -24.187 1.00 0.00 O +HETATM26460 H1 HOH B4565 -12.143 51.238 -24.384 1.00 0.00 H +HETATM26461 H2 HOH B4565 -11.720 52.565 -24.976 1.00 0.00 H +HETATM26462 O HOH B4566 -13.560 44.324 -18.439 1.00 0.00 O +HETATM26463 H1 HOH B4566 -14.459 44.387 -18.116 1.00 0.00 H +HETATM26464 H2 HOH B4566 -13.650 44.278 -19.391 1.00 0.00 H +HETATM26465 O HOH B4567 -16.213 51.222 -13.628 1.00 0.00 O +HETATM26466 H1 HOH B4567 -15.265 51.352 -13.620 1.00 0.00 H +HETATM26467 H2 HOH B4567 -16.382 50.636 -12.890 1.00 0.00 H +HETATM26468 O HOH B4568 -16.961 48.061 -20.606 1.00 0.00 O +HETATM26469 H1 HOH B4568 -17.368 47.203 -20.488 1.00 0.00 H +HETATM26470 H2 HOH B4568 -17.474 48.477 -21.299 1.00 0.00 H +HETATM26471 O HOH B4569 -18.413 42.300 -13.493 1.00 0.00 O +HETATM26472 H1 HOH B4569 -18.969 42.228 -12.718 1.00 0.00 H +HETATM26473 H2 HOH B4569 -18.897 41.842 -14.180 1.00 0.00 H +HETATM26474 O HOH B4570 -5.545 43.345 -20.795 1.00 0.00 O +HETATM26475 H1 HOH B4570 -5.513 42.431 -20.511 1.00 0.00 H +HETATM26476 H2 HOH B4570 -5.035 43.362 -21.605 1.00 0.00 H +HETATM26477 O HOH B4571 -11.338 54.216 -39.904 1.00 0.00 O +HETATM26478 H1 HOH B4571 -10.942 54.491 -40.730 1.00 0.00 H +HETATM26479 H2 HOH B4571 -11.770 53.387 -40.109 1.00 0.00 H +HETATM26480 O HOH B4572 -9.714 41.458 -18.817 1.00 0.00 O +HETATM26481 H1 HOH B4572 -9.073 41.365 -18.112 1.00 0.00 H +HETATM26482 H2 HOH B4572 -10.481 41.844 -18.394 1.00 0.00 H +HETATM26483 O HOH B4573 -15.152 50.646 -22.344 1.00 0.00 O +HETATM26484 H1 HOH B4573 -16.076 50.803 -22.538 1.00 0.00 H +HETATM26485 H2 HOH B4573 -15.144 50.358 -21.431 1.00 0.00 H +HETATM26486 O HOH B4574 -16.183 56.967 -19.555 1.00 0.00 O +HETATM26487 H1 HOH B4574 -15.303 56.882 -19.189 1.00 0.00 H +HETATM26488 H2 HOH B4574 -16.397 57.895 -19.454 1.00 0.00 H +HETATM26489 O HOH B4575 -17.161 47.820 -37.759 1.00 0.00 O +HETATM26490 H1 HOH B4575 -17.730 48.572 -37.594 1.00 0.00 H +HETATM26491 H2 HOH B4575 -16.403 47.963 -37.193 1.00 0.00 H +HETATM26492 O HOH B4576 5.744 47.979 -31.723 1.00 0.00 O +HETATM26493 H1 HOH B4576 5.821 47.065 -31.998 1.00 0.00 H +HETATM26494 H2 HOH B4576 4.922 48.278 -32.111 1.00 0.00 H +HETATM26495 O HOH B4577 -3.307 49.454 -41.131 1.00 0.00 O +HETATM26496 H1 HOH B4577 -2.839 48.831 -40.576 1.00 0.00 H +HETATM26497 H2 HOH B4577 -2.827 49.445 -41.960 1.00 0.00 H +HETATM26498 O HOH B4578 -17.463 44.384 -27.674 1.00 0.00 O +HETATM26499 H1 HOH B4578 -17.945 44.936 -28.289 1.00 0.00 H +HETATM26500 H2 HOH B4578 -18.090 44.199 -26.975 1.00 0.00 H +HETATM26501 O HOH B4579 -9.121 48.093 -17.812 1.00 0.00 O +HETATM26502 H1 HOH B4579 -9.835 47.460 -17.741 1.00 0.00 H +HETATM26503 H2 HOH B4579 -8.650 48.018 -16.982 1.00 0.00 H +HETATM26504 O HOH B4580 -8.220 56.649 -36.232 1.00 0.00 O +HETATM26505 H1 HOH B4580 -8.925 56.355 -36.810 1.00 0.00 H +HETATM26506 H2 HOH B4580 -8.662 56.891 -35.418 1.00 0.00 H +HETATM26507 O HOH B4581 -22.755 49.475 -17.939 1.00 0.00 O +HETATM26508 H1 HOH B4581 -22.046 49.351 -17.308 1.00 0.00 H +HETATM26509 H2 HOH B4581 -22.319 49.782 -18.733 1.00 0.00 H +HETATM26510 O HOH B4582 -8.929 39.975 -29.916 1.00 0.00 O +HETATM26511 H1 HOH B4582 -8.264 39.325 -29.687 1.00 0.00 H +HETATM26512 H2 HOH B4582 -8.784 40.694 -29.302 1.00 0.00 H +HETATM26513 O HOH B4583 -19.257 43.820 -16.272 1.00 0.00 O +HETATM26514 H1 HOH B4583 -20.185 43.955 -16.463 1.00 0.00 H +HETATM26515 H2 HOH B4583 -19.023 44.544 -15.692 1.00 0.00 H +HETATM26516 O HOH B4584 -19.804 52.575 -19.800 1.00 0.00 O +HETATM26517 H1 HOH B4584 -19.845 53.521 -19.658 1.00 0.00 H +HETATM26518 H2 HOH B4584 -19.488 52.482 -20.699 1.00 0.00 H +HETATM26519 O HOH B4585 -2.830 42.093 -18.839 1.00 0.00 O +HETATM26520 H1 HOH B4585 -3.177 41.930 -19.716 1.00 0.00 H +HETATM26521 H2 HOH B4585 -2.929 41.258 -18.382 1.00 0.00 H +HETATM26522 O HOH B4586 -9.056 51.869 -26.811 1.00 0.00 O +HETATM26523 H1 HOH B4586 -9.437 52.627 -26.367 1.00 0.00 H +HETATM26524 H2 HOH B4586 -8.199 51.756 -26.400 1.00 0.00 H +HETATM26525 O HOH B4587 -17.161 51.629 -18.751 1.00 0.00 O +HETATM26526 H1 HOH B4587 -18.002 51.950 -19.079 1.00 0.00 H +HETATM26527 H2 HOH B4587 -16.812 52.355 -18.235 1.00 0.00 H +HETATM26528 O HOH B4588 -24.205 48.622 -22.774 1.00 0.00 O +HETATM26529 H1 HOH B4588 -24.489 47.819 -22.338 1.00 0.00 H +HETATM26530 H2 HOH B4588 -24.391 49.317 -22.143 1.00 0.00 H +HETATM26531 O HOH B4589 -13.007 49.744 -24.390 1.00 0.00 O +HETATM26532 H1 HOH B4589 -13.621 49.086 -24.715 1.00 0.00 H +HETATM26533 H2 HOH B4589 -13.159 49.769 -23.445 1.00 0.00 H +HETATM26534 O HOH B4590 -13.595 49.781 -27.790 1.00 0.00 O +HETATM26535 H1 HOH B4590 -12.662 49.974 -27.884 1.00 0.00 H +HETATM26536 H2 HOH B4590 -13.625 49.003 -27.234 1.00 0.00 H +HETATM26537 O HOH B4591 -20.815 47.005 -17.101 1.00 0.00 O +HETATM26538 H1 HOH B4591 -20.015 46.486 -17.017 1.00 0.00 H +HETATM26539 H2 HOH B4591 -20.961 47.069 -18.045 1.00 0.00 H +HETATM26540 O HOH B4592 -4.544 55.563 -30.058 1.00 0.00 O +HETATM26541 H1 HOH B4592 -3.785 55.515 -29.477 1.00 0.00 H +HETATM26542 H2 HOH B4592 -5.078 54.805 -29.819 1.00 0.00 H +HETATM26543 O HOH B4593 -23.381 53.994 -13.506 1.00 0.00 O +HETATM26544 H1 HOH B4593 -22.833 54.758 -13.688 1.00 0.00 H +HETATM26545 H2 HOH B4593 -23.423 53.951 -12.551 1.00 0.00 H +HETATM26546 O HOH B4594 -13.026 53.008 -14.261 1.00 0.00 O +HETATM26547 H1 HOH B4594 -13.666 53.555 -14.716 1.00 0.00 H +HETATM26548 H2 HOH B4594 -12.468 52.661 -14.957 1.00 0.00 H +HETATM26549 O HOH B4595 4.061 41.131 -25.373 1.00 0.00 O +HETATM26550 H1 HOH B4595 4.004 40.207 -25.129 1.00 0.00 H +HETATM26551 H2 HOH B4595 4.007 41.602 -24.541 1.00 0.00 H +HETATM26552 O HOH B4596 -7.409 56.428 -20.515 1.00 0.00 O +HETATM26553 H1 HOH B4596 -7.565 57.351 -20.314 1.00 0.00 H +HETATM26554 H2 HOH B4596 -6.509 56.402 -20.839 1.00 0.00 H +HETATM26555 O HOH B4597 2.558 51.722 -41.284 1.00 0.00 O +HETATM26556 H1 HOH B4597 2.549 52.297 -40.518 1.00 0.00 H +HETATM26557 H2 HOH B4597 3.262 51.098 -41.109 1.00 0.00 H +HETATM26558 O HOH B4598 -8.538 43.125 -41.652 1.00 0.00 O +HETATM26559 H1 HOH B4598 -7.979 42.349 -41.690 1.00 0.00 H +HETATM26560 H2 HOH B4598 -8.883 43.216 -42.540 1.00 0.00 H +HETATM26561 O HOH B4599 -23.497 43.232 -19.185 1.00 0.00 O +HETATM26562 H1 HOH B4599 -23.816 42.355 -19.396 1.00 0.00 H +HETATM26563 H2 HOH B4599 -22.734 43.353 -19.751 1.00 0.00 H +HETATM26564 O HOH B4600 -13.853 46.992 -27.218 1.00 0.00 O +HETATM26565 H1 HOH B4600 -13.828 46.138 -26.786 1.00 0.00 H +HETATM26566 H2 HOH B4600 -14.231 46.814 -28.079 1.00 0.00 H +HETATM26567 O HOH B4601 -8.814 44.003 -17.030 1.00 0.00 O +HETATM26568 H1 HOH B4601 -9.509 44.661 -17.019 1.00 0.00 H +HETATM26569 H2 HOH B4601 -8.581 43.915 -17.954 1.00 0.00 H +HETATM26570 O HOH B4602 -14.994 47.898 -14.888 1.00 0.00 O +HETATM26571 H1 HOH B4602 -15.570 47.991 -15.647 1.00 0.00 H +HETATM26572 H2 HOH B4602 -14.185 48.340 -15.145 1.00 0.00 H +HETATM26573 O HOH B4603 -16.425 46.911 -23.409 1.00 0.00 O +HETATM26574 H1 HOH B4603 -16.448 45.955 -23.436 1.00 0.00 H +HETATM26575 H2 HOH B4603 -15.585 47.120 -22.999 1.00 0.00 H +HETATM26576 O HOH B4604 -23.250 45.868 -33.504 1.00 0.00 O +HETATM26577 H1 HOH B4604 -23.723 46.135 -34.292 1.00 0.00 H +HETATM26578 H2 HOH B4604 -22.451 46.395 -33.513 1.00 0.00 H +HETATM26579 O HOH B4605 -10.405 55.346 -37.354 1.00 0.00 O +HETATM26580 H1 HOH B4605 -10.254 54.408 -37.468 1.00 0.00 H +HETATM26581 H2 HOH B4605 -10.989 55.584 -38.074 1.00 0.00 H +HETATM26582 O HOH B4606 -22.204 44.491 -31.055 1.00 0.00 O +HETATM26583 H1 HOH B4606 -22.680 44.832 -31.812 1.00 0.00 H +HETATM26584 H2 HOH B4606 -22.528 45.005 -30.316 1.00 0.00 H +HETATM26585 O HOH B4607 -10.512 46.553 -40.675 1.00 0.00 O +HETATM26586 H1 HOH B4607 -11.304 47.016 -40.951 1.00 0.00 H +HETATM26587 H2 HOH B4607 -10.821 45.908 -40.039 1.00 0.00 H +HETATM26588 O HOH B4608 -11.281 44.940 -38.481 1.00 0.00 O +HETATM26589 H1 HOH B4608 -10.689 44.931 -37.729 1.00 0.00 H +HETATM26590 H2 HOH B4608 -11.974 44.322 -38.248 1.00 0.00 H +HETATM26591 O HOH B4609 -15.205 45.252 -37.397 1.00 0.00 O +HETATM26592 H1 HOH B4609 -15.521 45.485 -38.270 1.00 0.00 H +HETATM26593 H2 HOH B4609 -14.953 44.332 -37.470 1.00 0.00 H +HETATM26594 O HOH B4610 -21.125 55.298 -39.935 1.00 0.00 O +HETATM26595 H1 HOH B4610 -20.736 55.956 -40.511 1.00 0.00 H +HETATM26596 H2 HOH B4610 -20.572 55.306 -39.154 1.00 0.00 H +HETATM26597 O HOH B4611 -14.208 54.150 -25.212 1.00 0.00 O +HETATM26598 H1 HOH B4611 -14.666 53.313 -25.292 1.00 0.00 H +HETATM26599 H2 HOH B4611 -13.435 54.055 -25.768 1.00 0.00 H +HETATM26600 O HOH B4612 -11.516 41.866 -33.537 1.00 0.00 O +HETATM26601 H1 HOH B4612 -10.738 41.370 -33.281 1.00 0.00 H +HETATM26602 H2 HOH B4612 -11.733 42.388 -32.765 1.00 0.00 H +HETATM26603 O HOH B4613 -23.757 54.557 -40.712 1.00 0.00 O +HETATM26604 H1 HOH B4613 -24.386 55.268 -40.593 1.00 0.00 H +HETATM26605 H2 HOH B4613 -22.906 54.957 -40.535 1.00 0.00 H +HETATM26606 O HOH B4614 -16.694 55.451 -24.918 1.00 0.00 O +HETATM26607 H1 HOH B4614 -16.991 55.420 -24.009 1.00 0.00 H +HETATM26608 H2 HOH B4614 -15.917 54.892 -24.937 1.00 0.00 H +HETATM26609 O HOH B4615 -4.286 42.846 -41.727 1.00 0.00 O +HETATM26610 H1 HOH B4615 -3.939 42.162 -42.300 1.00 0.00 H +HETATM26611 H2 HOH B4615 -5.147 42.522 -41.462 1.00 0.00 H +HETATM26612 O HOH B4616 3.805 42.236 -22.994 1.00 0.00 O +HETATM26613 H1 HOH B4616 3.003 42.023 -22.516 1.00 0.00 H +HETATM26614 H2 HOH B4616 4.057 43.100 -22.669 1.00 0.00 H +HETATM26615 O HOH B4617 -23.380 39.809 -17.408 1.00 0.00 O +HETATM26616 H1 HOH B4617 -22.595 39.880 -17.951 1.00 0.00 H +HETATM26617 H2 HOH B4617 -23.130 40.203 -16.572 1.00 0.00 H +HETATM26618 O HOH B4618 -23.590 56.501 -27.228 1.00 0.00 O +HETATM26619 H1 HOH B4618 -24.194 56.067 -26.625 1.00 0.00 H +HETATM26620 H2 HOH B4618 -24.065 57.276 -27.527 1.00 0.00 H +HETATM26621 O HOH B4619 -13.939 41.258 -27.423 1.00 0.00 O +HETATM26622 H1 HOH B4619 -13.773 41.286 -26.480 1.00 0.00 H +HETATM26623 H2 HOH B4619 -13.664 42.118 -27.740 1.00 0.00 H +HETATM26624 O HOH B4620 1.966 48.335 -28.438 1.00 0.00 O +HETATM26625 H1 HOH B4620 1.560 49.202 -28.418 1.00 0.00 H +HETATM26626 H2 HOH B4620 1.228 47.725 -28.445 1.00 0.00 H +HETATM26627 O HOH B4621 -10.728 40.257 -41.298 1.00 0.00 O +HETATM26628 H1 HOH B4621 -11.509 40.034 -41.804 1.00 0.00 H +HETATM26629 H2 HOH B4621 -10.723 41.214 -41.272 1.00 0.00 H +HETATM26630 O HOH B4622 -21.198 40.397 -38.571 1.00 0.00 O +HETATM26631 H1 HOH B4622 -20.243 40.464 -38.577 1.00 0.00 H +HETATM26632 H2 HOH B4622 -21.494 41.222 -38.187 1.00 0.00 H +HETATM26633 O HOH B4623 -14.566 55.690 -21.351 1.00 0.00 O +HETATM26634 H1 HOH B4623 -15.476 55.965 -21.243 1.00 0.00 H +HETATM26635 H2 HOH B4623 -14.623 54.781 -21.645 1.00 0.00 H +HETATM26636 O HOH B4624 -11.421 41.119 -30.610 1.00 0.00 O +HETATM26637 H1 HOH B4624 -10.798 40.419 -30.413 1.00 0.00 H +HETATM26638 H2 HOH B4624 -12.265 40.778 -30.315 1.00 0.00 H +HETATM26639 O HOH B4625 -17.172 41.999 -23.348 1.00 0.00 O +HETATM26640 H1 HOH B4625 -16.620 41.233 -23.505 1.00 0.00 H +HETATM26641 H2 HOH B4625 -17.923 41.658 -22.861 1.00 0.00 H +HETATM26642 O HOH B4626 -7.706 52.097 -41.948 1.00 0.00 O +HETATM26643 H1 HOH B4626 -8.228 52.852 -42.221 1.00 0.00 H +HETATM26644 H2 HOH B4626 -8.140 51.779 -41.156 1.00 0.00 H +HETATM26645 O HOH B4627 -12.928 55.678 -19.201 1.00 0.00 O +HETATM26646 H1 HOH B4627 -12.284 56.203 -19.677 1.00 0.00 H +HETATM26647 H2 HOH B4627 -13.586 55.452 -19.858 1.00 0.00 H +HETATM26648 O HOH B4628 -9.871 52.666 -37.273 1.00 0.00 O +HETATM26649 H1 HOH B4628 -9.999 52.488 -36.341 1.00 0.00 H +HETATM26650 H2 HOH B4628 -10.754 52.655 -37.643 1.00 0.00 H +HETATM26651 O HOH B4629 -5.346 54.512 -37.539 1.00 0.00 O +HETATM26652 H1 HOH B4629 -5.193 55.355 -37.113 1.00 0.00 H +HETATM26653 H2 HOH B4629 -5.550 53.914 -36.820 1.00 0.00 H +HETATM26654 O HOH B4630 2.981 40.124 -30.312 1.00 0.00 O +HETATM26655 H1 HOH B4630 3.138 39.487 -29.615 1.00 0.00 H +HETATM26656 H2 HOH B4630 3.565 40.854 -30.106 1.00 0.00 H +HETATM26657 O HOH B4631 0.848 54.680 -41.792 1.00 0.00 O +HETATM26658 H1 HOH B4631 0.946 53.900 -42.339 1.00 0.00 H +HETATM26659 H2 HOH B4631 0.065 55.115 -42.133 1.00 0.00 H +HETATM26660 O HOH B4632 -16.014 43.992 -41.285 1.00 0.00 O +HETATM26661 H1 HOH B4632 -15.923 44.635 -40.582 1.00 0.00 H +HETATM26662 H2 HOH B4632 -16.835 43.538 -41.091 1.00 0.00 H +HETATM26663 O HOH B4633 -2.006 54.444 -34.457 1.00 0.00 O +HETATM26664 H1 HOH B4633 -2.632 54.480 -33.734 1.00 0.00 H +HETATM26665 H2 HOH B4633 -1.234 54.906 -34.129 1.00 0.00 H +HETATM26666 O HOH B4634 -20.931 45.995 -41.240 1.00 0.00 O +HETATM26667 H1 HOH B4634 -20.369 46.662 -41.635 1.00 0.00 H +HETATM26668 H2 HOH B4634 -20.396 45.613 -40.544 1.00 0.00 H +HETATM26669 O HOH B4635 -6.113 52.412 -35.709 1.00 0.00 O +HETATM26670 H1 HOH B4635 -6.665 51.784 -36.175 1.00 0.00 H +HETATM26671 H2 HOH B4635 -6.713 52.864 -35.116 1.00 0.00 H +HETATM26672 O HOH B4636 -24.235 43.373 -37.308 1.00 0.00 O +HETATM26673 H1 HOH B4636 -24.380 42.459 -37.550 1.00 0.00 H +HETATM26674 H2 HOH B4636 -24.299 43.381 -36.353 1.00 0.00 H +HETATM26675 O HOH B4637 -4.468 40.105 -16.830 1.00 0.00 O +HETATM26676 H1 HOH B4637 -5.065 39.867 -16.121 1.00 0.00 H +HETATM26677 H2 HOH B4637 -4.076 40.931 -16.547 1.00 0.00 H +HETATM26678 O HOH B4638 -15.676 44.750 -16.926 1.00 0.00 O +HETATM26679 H1 HOH B4638 -15.806 44.649 -15.983 1.00 0.00 H +HETATM26680 H2 HOH B4638 -16.405 45.301 -17.212 1.00 0.00 H +HETATM26681 O HOH B4639 -19.317 40.814 -15.528 1.00 0.00 O +HETATM26682 H1 HOH B4639 -19.135 41.623 -16.005 1.00 0.00 H +HETATM26683 H2 HOH B4639 -19.448 40.157 -16.212 1.00 0.00 H +HETATM26684 O HOH B4640 -17.377 55.809 -22.411 1.00 0.00 O +HETATM26685 H1 HOH B4640 -17.951 55.551 -21.689 1.00 0.00 H +HETATM26686 H2 HOH B4640 -17.378 56.766 -22.387 1.00 0.00 H +HETATM26687 O HOH B4641 -10.834 56.811 -20.799 1.00 0.00 O +HETATM26688 H1 HOH B4641 -10.271 56.201 -20.322 1.00 0.00 H +HETATM26689 H2 HOH B4641 -10.943 56.412 -21.662 1.00 0.00 H +HETATM26690 O HOH B4642 -15.912 42.368 -18.216 1.00 0.00 O +HETATM26691 H1 HOH B4642 -16.280 41.626 -17.737 1.00 0.00 H +HETATM26692 H2 HOH B4642 -15.903 43.083 -17.580 1.00 0.00 H +HETATM26693 O HOH B4643 0.149 56.815 -20.756 1.00 0.00 O +HETATM26694 H1 HOH B4643 0.749 56.121 -20.483 1.00 0.00 H +HETATM26695 H2 HOH B4643 -0.679 56.601 -20.327 1.00 0.00 H +HETATM26696 O HOH B4644 2.399 43.479 -20.418 1.00 0.00 O +HETATM26697 H1 HOH B4644 2.401 42.651 -19.938 1.00 0.00 H +HETATM26698 H2 HOH B4644 2.983 44.048 -19.918 1.00 0.00 H +HETATM26699 O HOH B4645 -18.886 56.842 -17.686 1.00 0.00 O +HETATM26700 H1 HOH B4645 -18.995 55.935 -17.398 1.00 0.00 H +HETATM26701 H2 HOH B4645 -18.028 57.099 -17.348 1.00 0.00 H +HETATM26702 O HOH B4646 -14.453 43.368 -21.321 1.00 0.00 O +HETATM26703 H1 HOH B4646 -15.257 43.275 -20.810 1.00 0.00 H +HETATM26704 H2 HOH B4646 -13.863 42.704 -20.965 1.00 0.00 H +HETATM26705 O HOH B4647 -15.888 52.471 -30.370 1.00 0.00 O +HETATM26706 H1 HOH B4647 -15.614 53.025 -31.100 1.00 0.00 H +HETATM26707 H2 HOH B4647 -15.123 51.927 -30.181 1.00 0.00 H +HETATM26708 O HOH B4648 -13.527 42.005 -15.016 1.00 0.00 O +HETATM26709 H1 HOH B4648 -14.407 41.806 -15.336 1.00 0.00 H +HETATM26710 H2 HOH B4648 -13.651 42.224 -14.093 1.00 0.00 H +HETATM26711 O HOH B4649 -8.493 41.918 -21.446 1.00 0.00 O +HETATM26712 H1 HOH B4649 -8.857 41.770 -20.573 1.00 0.00 H +HETATM26713 H2 HOH B4649 -7.589 41.610 -21.384 1.00 0.00 H +HETATM26714 O HOH B4650 -9.837 43.171 -14.408 1.00 0.00 O +HETATM26715 H1 HOH B4650 -10.200 42.302 -14.584 1.00 0.00 H +HETATM26716 H2 HOH B4650 -9.318 43.375 -15.186 1.00 0.00 H +HETATM26717 O HOH B4651 -7.270 55.539 -17.238 1.00 0.00 O +HETATM26718 H1 HOH B4651 -6.597 56.219 -17.280 1.00 0.00 H +HETATM26719 H2 HOH B4651 -8.078 56.013 -17.043 1.00 0.00 H +HETATM26720 O HOH B4652 -11.307 41.368 -23.145 1.00 0.00 O +HETATM26721 H1 HOH B4652 -10.407 41.418 -22.822 1.00 0.00 H +HETATM26722 H2 HOH B4652 -11.432 40.445 -23.365 1.00 0.00 H +HETATM26723 O HOH B4653 -16.119 41.081 -15.002 1.00 0.00 O +HETATM26724 H1 HOH B4653 -16.776 41.222 -14.320 1.00 0.00 H +HETATM26725 H2 HOH B4653 -16.183 40.147 -15.206 1.00 0.00 H +HETATM26726 O HOH B4654 -5.885 47.842 -41.538 1.00 0.00 O +HETATM26727 H1 HOH B4654 -5.172 48.196 -41.007 1.00 0.00 H +HETATM26728 H2 HOH B4654 -6.321 48.614 -41.900 1.00 0.00 H +HETATM26729 O HOH B4655 -9.240 57.075 -16.749 1.00 0.00 O +HETATM26730 H1 HOH B4655 -9.131 57.506 -15.901 1.00 0.00 H +HETATM26731 H2 HOH B4655 -9.827 56.341 -16.571 1.00 0.00 H +HETATM26732 O HOH B4656 0.722 42.827 -17.741 1.00 0.00 O +HETATM26733 H1 HOH B4656 0.388 42.508 -18.579 1.00 0.00 H +HETATM26734 H2 HOH B4656 1.265 42.111 -17.411 1.00 0.00 H +HETATM26735 O HOH B4657 -15.286 40.990 -41.970 1.00 0.00 O +HETATM26736 H1 HOH B4657 -15.970 40.320 -41.994 1.00 0.00 H +HETATM26737 H2 HOH B4657 -15.699 41.768 -42.343 1.00 0.00 H +HETATM26738 O HOH B4658 -11.539 56.675 -29.280 1.00 0.00 O +HETATM26739 H1 HOH B4658 -11.907 55.795 -29.208 1.00 0.00 H +HETATM26740 H2 HOH B4658 -12.178 57.160 -29.803 1.00 0.00 H +HETATM26741 O HOH B4659 -11.250 55.049 -16.786 1.00 0.00 O +HETATM26742 H1 HOH B4659 -11.372 54.100 -16.809 1.00 0.00 H +HETATM26743 H2 HOH B4659 -11.169 55.302 -17.706 1.00 0.00 H +HETATM26744 O HOH B4660 -18.870 39.990 -22.248 1.00 0.00 O +HETATM26745 H1 HOH B4660 -19.220 40.617 -21.615 1.00 0.00 H +HETATM26746 H2 HOH B4660 -19.008 39.135 -21.839 1.00 0.00 H +HETATM26747 O HOH B4661 -9.701 47.610 -37.790 1.00 0.00 O +HETATM26748 H1 HOH B4661 -9.009 47.489 -38.440 1.00 0.00 H +HETATM26749 H2 HOH B4661 -9.972 46.721 -37.561 1.00 0.00 H +HETATM26750 O HOH B4662 -12.129 46.160 -35.268 1.00 0.00 O +HETATM26751 H1 HOH B4662 -11.308 45.733 -35.511 1.00 0.00 H +HETATM26752 H2 HOH B4662 -12.795 45.716 -35.793 1.00 0.00 H +HETATM26753 O HOH B4663 -13.598 46.025 -13.179 1.00 0.00 O +HETATM26754 H1 HOH B4663 -13.251 46.703 -12.600 1.00 0.00 H +HETATM26755 H2 HOH B4663 -14.218 46.486 -13.745 1.00 0.00 H +HETATM26756 O HOH B4664 0.589 54.931 -36.730 1.00 0.00 O +HETATM26757 H1 HOH B4664 -0.300 55.158 -37.004 1.00 0.00 H +HETATM26758 H2 HOH B4664 1.120 55.684 -36.988 1.00 0.00 H +HETATM26759 O HOH B4665 -4.995 47.360 -30.353 1.00 0.00 O +HETATM26760 H1 HOH B4665 -4.808 47.793 -31.186 1.00 0.00 H +HETATM26761 H2 HOH B4665 -5.392 48.042 -29.811 1.00 0.00 H +HETATM26762 O HOH B4666 5.567 52.747 -22.988 1.00 0.00 O +HETATM26763 H1 HOH B4666 4.869 53.363 -23.212 1.00 0.00 H +HETATM26764 H2 HOH B4666 5.177 51.884 -23.127 1.00 0.00 H +HETATM26765 O HOH B4667 -0.935 47.914 -28.545 1.00 0.00 O +HETATM26766 H1 HOH B4667 -1.309 48.282 -29.346 1.00 0.00 H +HETATM26767 H2 HOH B4667 -1.301 47.031 -28.493 1.00 0.00 H +HETATM26768 O HOH B4668 3.107 43.808 -32.492 1.00 0.00 O +HETATM26769 H1 HOH B4668 2.965 44.108 -33.389 1.00 0.00 H +HETATM26770 H2 HOH B4668 3.342 42.884 -32.581 1.00 0.00 H +HETATM26771 O HOH B4669 -0.530 47.725 -32.012 1.00 0.00 O +HETATM26772 H1 HOH B4669 -1.107 48.299 -32.515 1.00 0.00 H +HETATM26773 H2 HOH B4669 0.131 47.438 -32.642 1.00 0.00 H +HETATM26774 O HOH B4670 -0.232 41.164 -32.203 1.00 0.00 O +HETATM26775 H1 HOH B4670 -1.148 41.283 -31.953 1.00 0.00 H +HETATM26776 H2 HOH B4670 -0.262 40.556 -32.941 1.00 0.00 H +HETATM26777 O HOH B4671 -24.311 46.542 -25.562 1.00 0.00 O +HETATM26778 H1 HOH B4671 -23.593 47.146 -25.373 1.00 0.00 H +HETATM26779 H2 HOH B4671 -24.654 46.835 -26.406 1.00 0.00 H +HETATM26780 O HOH B4672 -4.984 51.838 -41.437 1.00 0.00 O +HETATM26781 H1 HOH B4672 -5.927 51.933 -41.572 1.00 0.00 H +HETATM26782 H2 HOH B4672 -4.811 50.911 -41.604 1.00 0.00 H +HETATM26783 O HOH B4673 -5.749 44.704 -30.637 1.00 0.00 O +HETATM26784 H1 HOH B4673 -5.179 44.297 -31.290 1.00 0.00 H +HETATM26785 H2 HOH B4673 -5.375 45.575 -30.501 1.00 0.00 H +HETATM26786 O HOH B4674 3.389 42.599 -39.196 1.00 0.00 O +HETATM26787 H1 HOH B4674 3.844 41.832 -39.544 1.00 0.00 H +HETATM26788 H2 HOH B4674 2.669 42.749 -39.808 1.00 0.00 H +HETATM26789 O HOH B4675 -8.502 46.831 -42.485 1.00 0.00 O +HETATM26790 H1 HOH B4675 -9.169 46.666 -41.818 1.00 0.00 H +HETATM26791 H2 HOH B4675 -7.915 47.471 -42.084 1.00 0.00 H +HETATM26792 O HOH B4676 1.568 45.250 -28.377 1.00 0.00 O +HETATM26793 H1 HOH B4676 1.787 45.653 -29.217 1.00 0.00 H +HETATM26794 H2 HOH B4676 1.391 44.334 -28.589 1.00 0.00 H +HETATM26795 O HOH B4677 1.079 46.784 -37.646 1.00 0.00 O +HETATM26796 H1 HOH B4677 0.514 46.021 -37.767 1.00 0.00 H +HETATM26797 H2 HOH B4677 1.392 46.993 -38.527 1.00 0.00 H +HETATM26798 O HOH B4678 -9.574 51.073 -22.650 1.00 0.00 O +HETATM26799 H1 HOH B4678 -10.251 51.546 -23.134 1.00 0.00 H +HETATM26800 H2 HOH B4678 -8.994 51.759 -22.317 1.00 0.00 H +HETATM26801 O HOH B4679 -7.664 46.820 -39.259 1.00 0.00 O +HETATM26802 H1 HOH B4679 -7.175 47.329 -39.906 1.00 0.00 H +HETATM26803 H2 HOH B4679 -7.587 45.914 -39.559 1.00 0.00 H +HETATM26804 O HOH B4680 -18.756 43.730 -25.183 1.00 0.00 O +HETATM26805 H1 HOH B4680 -18.242 43.229 -24.551 1.00 0.00 H +HETATM26806 H2 HOH B4680 -19.262 43.070 -25.658 1.00 0.00 H +HETATM26807 O HOH B4681 0.925 45.431 -23.406 1.00 0.00 O +HETATM26808 H1 HOH B4681 1.800 45.096 -23.602 1.00 0.00 H +HETATM26809 H2 HOH B4681 0.550 45.638 -24.262 1.00 0.00 H +HETATM26810 O HOH B4682 -13.864 46.949 -22.231 1.00 0.00 O +HETATM26811 H1 HOH B4682 -13.024 46.607 -22.539 1.00 0.00 H +HETATM26812 H2 HOH B4682 -13.743 47.069 -21.289 1.00 0.00 H +HETATM26813 O HOH B4683 -18.941 48.739 -29.799 1.00 0.00 O +HETATM26814 H1 HOH B4683 -19.827 48.658 -29.447 1.00 0.00 H +HETATM26815 H2 HOH B4683 -18.965 49.537 -30.328 1.00 0.00 H +HETATM26816 O HOH B4684 5.161 40.514 -39.769 1.00 0.00 O +HETATM26817 H1 HOH B4684 5.824 40.577 -40.456 1.00 0.00 H +HETATM26818 H2 HOH B4684 4.771 39.648 -39.891 1.00 0.00 H +HETATM26819 O HOH B4685 -5.251 51.135 -29.309 1.00 0.00 O +HETATM26820 H1 HOH B4685 -5.641 51.213 -30.180 1.00 0.00 H +HETATM26821 H2 HOH B4685 -5.609 51.874 -28.818 1.00 0.00 H +HETATM26822 O HOH B4686 -0.921 56.428 -25.225 1.00 0.00 O +HETATM26823 H1 HOH B4686 -1.362 57.060 -25.793 1.00 0.00 H +HETATM26824 H2 HOH B4686 -1.529 56.294 -24.498 1.00 0.00 H +HETATM26825 O HOH B4687 -23.813 43.251 -41.039 1.00 0.00 O +HETATM26826 H1 HOH B4687 -23.468 43.756 -41.775 1.00 0.00 H +HETATM26827 H2 HOH B4687 -24.752 43.184 -41.213 1.00 0.00 H +HETATM26828 O HOH B4688 -4.543 51.976 -38.305 1.00 0.00 O +HETATM26829 H1 HOH B4688 -4.084 52.136 -37.481 1.00 0.00 H +HETATM26830 H2 HOH B4688 -4.817 52.844 -38.600 1.00 0.00 H +HETATM26831 O HOH B4689 -6.355 46.821 -15.926 1.00 0.00 O +HETATM26832 H1 HOH B4689 -7.046 46.375 -15.437 1.00 0.00 H +HETATM26833 H2 HOH B4689 -6.272 46.319 -16.737 1.00 0.00 H +HETATM26834 O HOH B4690 1.189 50.946 -27.670 1.00 0.00 O +HETATM26835 H1 HOH B4690 0.747 50.411 -27.011 1.00 0.00 H +HETATM26836 H2 HOH B4690 0.487 51.456 -28.075 1.00 0.00 H +HETATM26837 O HOH B4691 -22.676 54.377 -37.491 1.00 0.00 O +HETATM26838 H1 HOH B4691 -23.298 54.327 -38.218 1.00 0.00 H +HETATM26839 H2 HOH B4691 -22.610 53.478 -37.170 1.00 0.00 H +HETATM26840 O HOH B4692 2.371 43.428 -25.283 1.00 0.00 O +HETATM26841 H1 HOH B4692 2.094 43.897 -26.070 1.00 0.00 H +HETATM26842 H2 HOH B4692 1.675 42.791 -25.125 1.00 0.00 H +HETATM26843 O HOH B4693 -4.476 47.597 -13.911 1.00 0.00 O +HETATM26844 H1 HOH B4693 -4.916 47.332 -14.719 1.00 0.00 H +HETATM26845 H2 HOH B4693 -5.098 47.383 -13.217 1.00 0.00 H +HETATM26846 O HOH B4694 -3.105 40.570 -34.562 1.00 0.00 O +HETATM26847 H1 HOH B4694 -2.972 40.914 -33.679 1.00 0.00 H +HETATM26848 H2 HOH B4694 -3.780 39.899 -34.458 1.00 0.00 H +HETATM26849 O HOH B4695 -0.188 44.244 -13.870 1.00 0.00 O +HETATM26850 H1 HOH B4695 -0.452 44.836 -14.574 1.00 0.00 H +HETATM26851 H2 HOH B4695 -0.937 44.232 -13.273 1.00 0.00 H +HETATM26852 O HOH B4696 2.649 40.429 -19.789 1.00 0.00 O +HETATM26853 H1 HOH B4696 1.740 40.187 -19.968 1.00 0.00 H +HETATM26854 H2 HOH B4696 3.087 39.598 -19.605 1.00 0.00 H +HETATM26855 O HOH B4697 -1.009 44.859 -31.330 1.00 0.00 O +HETATM26856 H1 HOH B4697 -0.607 45.695 -31.568 1.00 0.00 H +HETATM26857 H2 HOH B4697 -0.268 44.279 -31.152 1.00 0.00 H +HETATM26858 O HOH B4698 0.604 40.843 -23.032 1.00 0.00 O +HETATM26859 H1 HOH B4698 0.301 41.211 -23.862 1.00 0.00 H +HETATM26860 H2 HOH B4698 0.104 41.312 -22.364 1.00 0.00 H +HETATM26861 O HOH B4699 1.950 47.307 -19.203 1.00 0.00 O +HETATM26862 H1 HOH B4699 1.930 46.567 -18.597 1.00 0.00 H +HETATM26863 H2 HOH B4699 2.733 47.799 -18.955 1.00 0.00 H +HETATM26864 O HOH B4700 -24.198 51.647 -31.539 1.00 0.00 O +HETATM26865 H1 HOH B4700 -23.931 51.419 -30.649 1.00 0.00 H +HETATM26866 H2 HOH B4700 -23.472 52.167 -31.882 1.00 0.00 H +HETATM26867 O HOH B4701 -7.718 49.383 -36.045 1.00 0.00 O +HETATM26868 H1 HOH B4701 -8.086 48.916 -36.796 1.00 0.00 H +HETATM26869 H2 HOH B4701 -6.814 49.075 -35.990 1.00 0.00 H +HETATM26870 O HOH B4702 -24.341 46.149 -35.856 1.00 0.00 O +HETATM26871 H1 HOH B4702 -24.919 45.708 -36.480 1.00 0.00 H +HETATM26872 H2 HOH B4702 -23.663 46.551 -36.400 1.00 0.00 H +HETATM26873 O HOH B4703 -18.961 41.453 -29.044 1.00 0.00 O +HETATM26874 H1 HOH B4703 -18.019 41.360 -29.191 1.00 0.00 H +HETATM26875 H2 HOH B4703 -19.252 42.059 -29.725 1.00 0.00 H +HETATM26876 O HOH B4704 -3.393 51.165 -15.041 1.00 0.00 O +HETATM26877 H1 HOH B4704 -2.887 50.553 -14.507 1.00 0.00 H +HETATM26878 H2 HOH B4704 -2.900 51.234 -15.859 1.00 0.00 H +HETATM26879 O HOH B4705 -12.331 43.603 -42.836 1.00 0.00 O +HETATM26880 H1 HOH B4705 -12.923 44.326 -43.043 1.00 0.00 H +HETATM26881 H2 HOH B4705 -11.656 43.644 -43.514 1.00 0.00 H +HETATM26882 O HOH B4706 0.088 41.901 -25.579 1.00 0.00 O +HETATM26883 H1 HOH B4706 0.326 41.998 -26.501 1.00 0.00 H +HETATM26884 H2 HOH B4706 -0.452 41.111 -25.552 1.00 0.00 H +HETATM26885 O HOH B4707 -15.822 44.213 -23.717 1.00 0.00 O +HETATM26886 H1 HOH B4707 -15.215 43.910 -23.041 1.00 0.00 H +HETATM26887 H2 HOH B4707 -16.557 43.601 -23.670 1.00 0.00 H +HETATM26888 O HOH B4708 3.302 47.044 -14.652 1.00 0.00 O +HETATM26889 H1 HOH B4708 3.821 47.818 -14.872 1.00 0.00 H +HETATM26890 H2 HOH B4708 3.142 46.614 -15.492 1.00 0.00 H +HETATM26891 O HOH B4709 -3.138 41.544 -32.095 1.00 0.00 O +HETATM26892 H1 HOH B4709 -3.315 41.562 -31.155 1.00 0.00 H +HETATM26893 H2 HOH B4709 -3.274 42.447 -32.382 1.00 0.00 H +HETATM26894 O HOH B4710 -2.255 46.038 -26.684 1.00 0.00 O +HETATM26895 H1 HOH B4710 -2.796 46.632 -26.164 1.00 0.00 H +HETATM26896 H2 HOH B4710 -2.691 45.998 -27.535 1.00 0.00 H +HETATM26897 O HOH B4711 -7.326 49.591 -13.050 1.00 0.00 O +HETATM26898 H1 HOH B4711 -7.439 50.528 -12.895 1.00 0.00 H +HETATM26899 H2 HOH B4711 -7.012 49.533 -13.953 1.00 0.00 H +HETATM26900 O HOH B4712 3.623 41.358 -33.849 1.00 0.00 O +HETATM26901 H1 HOH B4712 3.297 40.588 -33.384 1.00 0.00 H +HETATM26902 H2 HOH B4712 3.214 41.308 -34.713 1.00 0.00 H +HETATM26903 O HOH B4713 0.217 52.618 -25.086 1.00 0.00 O +HETATM26904 H1 HOH B4713 0.959 52.106 -25.409 1.00 0.00 H +HETATM26905 H2 HOH B4713 0.617 53.333 -24.590 1.00 0.00 H +HETATM26906 O HOH B4714 -21.676 43.904 -21.274 1.00 0.00 O +HETATM26907 H1 HOH B4714 -22.066 43.401 -21.989 1.00 0.00 H +HETATM26908 H2 HOH B4714 -21.372 44.712 -21.689 1.00 0.00 H +HETATM26909 O HOH B4715 5.660 49.170 -35.798 1.00 0.00 O +HETATM26910 H1 HOH B4715 4.724 49.068 -35.626 1.00 0.00 H +HETATM26911 H2 HOH B4715 5.800 48.725 -36.633 1.00 0.00 H +HETATM26912 O HOH B4716 -12.232 47.270 -30.923 1.00 0.00 O +HETATM26913 H1 HOH B4716 -11.292 47.245 -31.102 1.00 0.00 H +HETATM26914 H2 HOH B4716 -12.405 46.464 -30.437 1.00 0.00 H +HETATM26915 O HOH B4717 -2.115 52.176 -31.662 1.00 0.00 O +HETATM26916 H1 HOH B4717 -2.620 52.968 -31.846 1.00 0.00 H +HETATM26917 H2 HOH B4717 -2.164 51.667 -32.471 1.00 0.00 H +HETATM26918 O HOH B4718 3.622 48.749 -24.432 1.00 0.00 O +HETATM26919 H1 HOH B4718 4.513 48.601 -24.113 1.00 0.00 H +HETATM26920 H2 HOH B4718 3.070 48.222 -23.854 1.00 0.00 H +HETATM26921 O HOH B4719 -21.735 48.741 -34.511 1.00 0.00 O +HETATM26922 H1 HOH B4719 -21.312 48.943 -33.676 1.00 0.00 H +HETATM26923 H2 HOH B4719 -22.601 49.142 -34.444 1.00 0.00 H +HETATM26924 O HOH B4720 -22.405 48.066 -24.718 1.00 0.00 O +HETATM26925 H1 HOH B4720 -21.554 48.470 -24.550 1.00 0.00 H +HETATM26926 H2 HOH B4720 -22.963 48.376 -24.005 1.00 0.00 H +HETATM26927 O HOH B4721 3.132 45.772 -30.469 1.00 0.00 O +HETATM26928 H1 HOH B4721 3.263 44.947 -30.937 1.00 0.00 H +HETATM26929 H2 HOH B4721 3.061 46.431 -31.160 1.00 0.00 H +HETATM26930 O HOH B4722 -18.306 43.319 -39.810 1.00 0.00 O +HETATM26931 H1 HOH B4722 -18.659 44.183 -39.596 1.00 0.00 H +HETATM26932 H2 HOH B4722 -18.996 42.900 -40.325 1.00 0.00 H +HETATM26933 O HOH B4723 -4.209 43.063 -35.971 1.00 0.00 O +HETATM26934 H1 HOH B4723 -3.583 42.497 -35.518 1.00 0.00 H +HETATM26935 H2 HOH B4723 -4.943 43.144 -35.363 1.00 0.00 H +HETATM26936 O HOH B4724 -18.485 50.095 -37.781 1.00 0.00 O +HETATM26937 H1 HOH B4724 -18.736 50.651 -37.043 1.00 0.00 H +HETATM26938 H2 HOH B4724 -18.499 50.680 -38.538 1.00 0.00 H +HETATM26939 O HOH B4725 -8.420 55.759 -42.470 1.00 0.00 O +HETATM26940 H1 HOH B4725 -9.302 55.421 -42.317 1.00 0.00 H +HETATM26941 H2 HOH B4725 -7.981 55.067 -42.965 1.00 0.00 H +HETATM26942 O HOH B4726 -2.207 47.582 -34.510 1.00 0.00 O +HETATM26943 H1 HOH B4726 -1.293 47.298 -34.542 1.00 0.00 H +HETATM26944 H2 HOH B4726 -2.244 48.338 -35.096 1.00 0.00 H +HETATM26945 O HOH B4727 0.015 50.712 -35.907 1.00 0.00 O +HETATM26946 H1 HOH B4727 0.323 51.159 -35.119 1.00 0.00 H +HETATM26947 H2 HOH B4727 0.727 50.820 -36.538 1.00 0.00 H +HETATM26948 O HOH B4728 2.739 47.737 -32.386 1.00 0.00 O +HETATM26949 H1 HOH B4728 2.298 48.474 -31.963 1.00 0.00 H +HETATM26950 H2 HOH B4728 2.914 48.042 -33.277 1.00 0.00 H +HETATM26951 O HOH B4729 0.059 48.047 -42.979 1.00 0.00 O +HETATM26952 H1 HOH B4729 0.628 48.647 -43.461 1.00 0.00 H +HETATM26953 H2 HOH B4729 0.578 47.783 -42.219 1.00 0.00 H +HETATM26954 O HOH B4730 -3.926 45.539 -37.194 1.00 0.00 O +HETATM26955 H1 HOH B4730 -3.682 44.753 -36.706 1.00 0.00 H +HETATM26956 H2 HOH B4730 -3.091 45.914 -37.477 1.00 0.00 H +HETATM26957 O HOH B4731 -9.301 42.924 -31.172 1.00 0.00 O +HETATM26958 H1 HOH B4731 -8.441 42.516 -31.275 1.00 0.00 H +HETATM26959 H2 HOH B4731 -9.795 42.310 -30.628 1.00 0.00 H +HETATM26960 O HOH B4732 -23.117 46.625 -28.982 1.00 0.00 O +HETATM26961 H1 HOH B4732 -24.005 46.552 -28.635 1.00 0.00 H +HETATM26962 H2 HOH B4732 -22.824 47.495 -28.712 1.00 0.00 H +HETATM26963 O HOH B4733 0.957 53.317 -31.564 1.00 0.00 O +HETATM26964 H1 HOH B4733 0.661 54.045 -31.018 1.00 0.00 H +HETATM26965 H2 HOH B4733 1.747 52.997 -31.128 1.00 0.00 H +HETATM26966 O HOH B4734 0.416 41.929 -37.246 1.00 0.00 O +HETATM26967 H1 HOH B4734 -0.188 41.186 -37.233 1.00 0.00 H +HETATM26968 H2 HOH B4734 1.286 41.530 -37.241 1.00 0.00 H +HETATM26969 O HOH B4735 -4.954 54.982 -27.052 1.00 0.00 O +HETATM26970 H1 HOH B4735 -4.139 54.487 -27.139 1.00 0.00 H +HETATM26971 H2 HOH B4735 -4.672 55.868 -26.824 1.00 0.00 H +HETATM26972 O HOH B4736 3.394 53.413 -39.298 1.00 0.00 O +HETATM26973 H1 HOH B4736 3.367 53.656 -38.373 1.00 0.00 H +HETATM26974 H2 HOH B4736 3.529 54.241 -39.760 1.00 0.00 H +HETATM26975 O HOH B4737 -19.203 54.333 -26.767 1.00 0.00 O +HETATM26976 H1 HOH B4737 -18.531 54.251 -26.091 1.00 0.00 H +HETATM26977 H2 HOH B4737 -19.952 54.722 -26.316 1.00 0.00 H +HETATM26978 O HOH B4738 -1.525 54.198 -13.859 1.00 0.00 O +HETATM26979 H1 HOH B4738 -1.299 55.108 -13.664 1.00 0.00 H +HETATM26980 H2 HOH B4738 -2.032 54.246 -14.669 1.00 0.00 H +HETATM26981 O HOH B4739 0.133 43.600 -34.808 1.00 0.00 O +HETATM26982 H1 HOH B4739 0.294 42.940 -35.482 1.00 0.00 H +HETATM26983 H2 HOH B4739 0.997 43.777 -34.434 1.00 0.00 H +HETATM26984 O HOH B4740 3.520 55.774 -41.331 1.00 0.00 O +HETATM26985 H1 HOH B4740 2.691 55.309 -41.450 1.00 0.00 H +HETATM26986 H2 HOH B4740 3.898 55.818 -42.209 1.00 0.00 H +HETATM26987 O HOH B4741 -2.951 45.773 -29.419 1.00 0.00 O +HETATM26988 H1 HOH B4741 -3.627 46.268 -29.882 1.00 0.00 H +HETATM26989 H2 HOH B4741 -2.333 45.514 -30.103 1.00 0.00 H +HETATM26990 O HOH B4742 -19.966 50.684 -42.097 1.00 0.00 O +HETATM26991 H1 HOH B4742 -20.672 51.257 -41.798 1.00 0.00 H +HETATM26992 H2 HOH B4742 -19.248 50.848 -41.485 1.00 0.00 H +HETATM26993 O HOH B4743 -6.423 56.989 -31.849 1.00 0.00 O +HETATM26994 H1 HOH B4743 -6.466 56.053 -32.046 1.00 0.00 H +HETATM26995 H2 HOH B4743 -5.554 57.112 -31.465 1.00 0.00 H +HETATM26996 O HOH B4744 1.109 51.778 -33.739 1.00 0.00 O +HETATM26997 H1 HOH B4744 0.748 52.326 -33.042 1.00 0.00 H +HETATM26998 H2 HOH B4744 1.908 51.408 -33.364 1.00 0.00 H +HETATM26999 O HOH B4745 2.866 44.784 -35.084 1.00 0.00 O +HETATM27000 H1 HOH B4745 3.019 45.705 -34.871 1.00 0.00 H +HETATM27001 H2 HOH B4745 3.189 44.689 -35.980 1.00 0.00 H +HETATM27002 O HOH B4746 -0.233 48.785 -18.769 1.00 0.00 O +HETATM27003 H1 HOH B4746 -0.909 48.244 -19.176 1.00 0.00 H +HETATM27004 H2 HOH B4746 0.549 48.233 -18.769 1.00 0.00 H +HETATM27005 O HOH B4747 -1.523 53.386 -23.185 1.00 0.00 O +HETATM27006 H1 HOH B4747 -0.811 53.085 -23.750 1.00 0.00 H +HETATM27007 H2 HOH B4747 -2.265 52.827 -23.416 1.00 0.00 H +HETATM27008 O HOH B4748 -1.113 40.283 -28.920 1.00 0.00 O +HETATM27009 H1 HOH B4748 -0.668 39.576 -29.387 1.00 0.00 H +HETATM27010 H2 HOH B4748 -0.423 40.919 -28.733 1.00 0.00 H +HETATM27011 O HOH B4749 -23.457 52.012 -39.632 1.00 0.00 O +HETATM27012 H1 HOH B4749 -23.605 52.674 -40.307 1.00 0.00 H +HETATM27013 H2 HOH B4749 -24.127 51.348 -39.796 1.00 0.00 H +HETATM27014 O HOH B4750 -8.110 45.477 -31.340 1.00 0.00 O +HETATM27015 H1 HOH B4750 -7.216 45.167 -31.200 1.00 0.00 H +HETATM27016 H2 HOH B4750 -8.645 44.684 -31.319 1.00 0.00 H +HETATM27017 O HOH B4751 0.889 42.336 -27.995 1.00 0.00 O +HETATM27018 H1 HOH B4751 1.788 42.012 -27.931 1.00 0.00 H +HETATM27019 H2 HOH B4751 0.741 42.449 -28.934 1.00 0.00 H +HETATM27020 O HOH B4752 1.665 49.584 -30.724 1.00 0.00 O +HETATM27021 H1 HOH B4752 1.981 48.916 -30.115 1.00 0.00 H +HETATM27022 H2 HOH B4752 0.728 49.652 -30.540 1.00 0.00 H +HETATM27023 O HOH B4753 -1.351 48.248 -39.640 1.00 0.00 O +HETATM27024 H1 HOH B4753 -1.157 49.184 -39.695 1.00 0.00 H +HETATM27025 H2 HOH B4753 -0.934 47.964 -38.826 1.00 0.00 H +HETATM27026 O HOH B4754 -5.975 41.581 -38.638 1.00 0.00 O +HETATM27027 H1 HOH B4754 -6.200 40.846 -38.068 1.00 0.00 H +HETATM27028 H2 HOH B4754 -5.019 41.621 -38.611 1.00 0.00 H +HETATM27029 O HOH B4755 3.617 49.027 -17.726 1.00 0.00 O +HETATM27030 H1 HOH B4755 4.208 49.078 -16.975 1.00 0.00 H +HETATM27031 H2 HOH B4755 3.104 49.834 -17.683 1.00 0.00 H +HETATM27032 O HOH B4756 -4.462 48.181 -33.079 1.00 0.00 O +HETATM27033 H1 HOH B4756 -4.462 49.065 -33.446 1.00 0.00 H +HETATM27034 H2 HOH B4756 -3.758 47.729 -33.542 1.00 0.00 H +HETATM27035 O HOH B4757 -1.680 51.184 -16.993 1.00 0.00 O +HETATM27036 H1 HOH B4757 -1.608 50.370 -17.492 1.00 0.00 H +HETATM27037 H2 HOH B4757 -0.788 51.362 -16.694 1.00 0.00 H +HETATM27038 O HOH B4758 -23.393 51.598 -36.679 1.00 0.00 O +HETATM27039 H1 HOH B4758 -23.566 51.383 -37.596 1.00 0.00 H +HETATM27040 H2 HOH B4758 -23.534 50.776 -36.209 1.00 0.00 H +HETATM27041 O HOH B4759 -5.827 46.049 -34.199 1.00 0.00 O +HETATM27042 H1 HOH B4759 -5.685 46.119 -35.143 1.00 0.00 H +HETATM27043 H2 HOH B4759 -5.513 46.881 -33.846 1.00 0.00 H +HETATM27044 O HOH B4760 -6.789 41.931 -31.446 1.00 0.00 O +HETATM27045 H1 HOH B4760 -6.836 41.739 -30.509 1.00 0.00 H +HETATM27046 H2 HOH B4760 -6.930 41.086 -31.871 1.00 0.00 H +HETATM27047 O HOH B4761 -1.284 45.859 -40.859 1.00 0.00 O +HETATM27048 H1 HOH B4761 -1.254 46.777 -40.590 1.00 0.00 H +HETATM27049 H2 HOH B4761 -1.795 45.862 -41.668 1.00 0.00 H +HETATM27050 O HOH B4762 -1.279 44.395 -16.528 1.00 0.00 O +HETATM27051 H1 HOH B4762 -0.579 43.967 -17.020 1.00 0.00 H +HETATM27052 H2 HOH B4762 -1.916 44.655 -17.193 1.00 0.00 H +HETATM27053 O HOH B4763 5.628 43.126 -34.410 1.00 0.00 O +HETATM27054 H1 HOH B4763 4.916 42.501 -34.273 1.00 0.00 H +HETATM27055 H2 HOH B4763 5.252 43.974 -34.176 1.00 0.00 H +HETATM27056 O HOH B4764 -16.449 40.743 -36.084 1.00 0.00 O +HETATM27057 H1 HOH B4764 -15.986 41.218 -35.394 1.00 0.00 H +HETATM27058 H2 HOH B4764 -16.760 41.426 -36.678 1.00 0.00 H +HETATM27059 O HOH B4765 1.691 46.016 -40.272 1.00 0.00 O +HETATM27060 H1 HOH B4765 2.404 46.290 -40.849 1.00 0.00 H +HETATM27061 H2 HOH B4765 1.104 45.515 -40.838 1.00 0.00 H +HETATM27062 O HOH B4766 3.994 45.281 -23.844 1.00 0.00 O +HETATM27063 H1 HOH B4766 4.432 45.807 -24.513 1.00 0.00 H +HETATM27064 H2 HOH B4766 3.688 44.504 -24.312 1.00 0.00 H +HETATM27065 O HOH B4767 -10.666 40.622 -14.351 1.00 0.00 O +HETATM27066 H1 HOH B4767 -11.563 40.489 -14.046 1.00 0.00 H +HETATM27067 H2 HOH B4767 -10.127 40.506 -13.568 1.00 0.00 H +HETATM27068 O HOH B4768 -3.430 44.198 -25.390 1.00 0.00 O +HETATM27069 H1 HOH B4768 -3.790 43.720 -26.137 1.00 0.00 H +HETATM27070 H2 HOH B4768 -2.848 44.850 -25.781 1.00 0.00 H +HETATM27071 O HOH B4769 -4.820 53.269 -13.825 1.00 0.00 O +HETATM27072 H1 HOH B4769 -4.751 52.747 -13.025 1.00 0.00 H +HETATM27073 H2 HOH B4769 -4.433 52.718 -14.505 1.00 0.00 H +HETATM27074 O HOH B4770 5.033 49.591 -41.929 1.00 0.00 O +HETATM27075 H1 HOH B4770 5.411 49.431 -42.793 1.00 0.00 H +HETATM27076 H2 HOH B4770 4.516 48.806 -41.744 1.00 0.00 H +HETATM27077 O HOH B4771 -0.558 56.603 -13.431 1.00 0.00 O +HETATM27078 H1 HOH B4771 -0.595 57.196 -12.681 1.00 0.00 H +HETATM27079 H2 HOH B4771 0.283 56.793 -13.847 1.00 0.00 H +HETATM27080 O HOH B4772 -21.769 56.199 -15.540 1.00 0.00 O +HETATM27081 H1 HOH B4772 -22.003 55.856 -16.402 1.00 0.00 H +HETATM27082 H2 HOH B4772 -20.837 55.999 -15.447 1.00 0.00 H +HETATM27083 O HOH B4773 -2.952 53.021 -18.891 1.00 0.00 O +HETATM27084 H1 HOH B4773 -2.751 52.155 -18.535 1.00 0.00 H +HETATM27085 H2 HOH B4773 -3.093 52.870 -19.825 1.00 0.00 H +HETATM27086 O HOH B4774 0.012 56.265 -16.625 1.00 0.00 O +HETATM27087 H1 HOH B4774 0.127 57.151 -16.967 1.00 0.00 H +HETATM27088 H2 HOH B4774 -0.334 56.392 -15.741 1.00 0.00 H +HETATM27089 O HOH B4775 4.804 50.192 -20.660 1.00 0.00 O +HETATM27090 H1 HOH B4775 3.912 50.402 -20.937 1.00 0.00 H +HETATM27091 H2 HOH B4775 4.722 49.976 -19.731 1.00 0.00 H +HETATM27092 O HOH B4776 3.144 51.463 -24.318 1.00 0.00 O +HETATM27093 H1 HOH B4776 3.213 50.510 -24.378 1.00 0.00 H +HETATM27094 H2 HOH B4776 3.233 51.652 -23.384 1.00 0.00 H +HETATM27095 O HOH B4777 3.747 52.890 -19.161 1.00 0.00 O +HETATM27096 H1 HOH B4777 4.390 52.490 -18.574 1.00 0.00 H +HETATM27097 H2 HOH B4777 3.081 53.251 -18.576 1.00 0.00 H +HETATM27098 O HOH B4778 -23.396 53.737 -16.349 1.00 0.00 O +HETATM27099 H1 HOH B4778 -23.094 53.824 -15.445 1.00 0.00 H +HETATM27100 H2 HOH B4778 -22.628 53.429 -16.830 1.00 0.00 H +HETATM27101 O HOH B4779 -2.608 53.175 -40.761 1.00 0.00 O +HETATM27102 H1 HOH B4779 -2.598 53.521 -41.653 1.00 0.00 H +HETATM27103 H2 HOH B4779 -3.416 52.664 -40.711 1.00 0.00 H +HETATM27104 O HOH B4780 -23.689 44.295 -16.565 1.00 0.00 O +HETATM27105 H1 HOH B4780 -23.550 44.149 -17.500 1.00 0.00 H +HETATM27106 H2 HOH B4780 -23.495 45.223 -16.435 1.00 0.00 H +HETATM27107 O HOH B4781 -21.455 50.070 -20.225 1.00 0.00 O +HETATM27108 H1 HOH B4781 -22.046 50.638 -20.720 1.00 0.00 H +HETATM27109 H2 HOH B4781 -20.872 50.674 -19.765 1.00 0.00 H +HETATM27110 O HOH B4782 -3.178 44.814 -18.737 1.00 0.00 O +HETATM27111 H1 HOH B4782 -4.022 45.078 -18.372 1.00 0.00 H +HETATM27112 H2 HOH B4782 -3.116 43.878 -18.547 1.00 0.00 H +HETATM27113 O HOH B4783 2.172 45.393 -17.206 1.00 0.00 O +HETATM27114 H1 HOH B4783 1.449 44.780 -17.339 1.00 0.00 H +HETATM27115 H2 HOH B4783 2.951 44.908 -17.479 1.00 0.00 H +HETATM27116 O HOH B4784 -21.723 46.886 -19.815 1.00 0.00 O +HETATM27117 H1 HOH B4784 -21.456 47.698 -20.247 1.00 0.00 H +HETATM27118 H2 HOH B4784 -22.268 46.438 -20.463 1.00 0.00 H +HETATM27119 O HOH B4785 2.637 47.568 -22.235 1.00 0.00 O +HETATM27120 H1 HOH B4785 2.792 47.381 -21.309 1.00 0.00 H +HETATM27121 H2 HOH B4785 1.803 47.139 -22.429 1.00 0.00 H +HETATM27122 O HOH B4786 -19.189 55.059 -14.414 1.00 0.00 O +HETATM27123 H1 HOH B4786 -19.122 54.460 -15.157 1.00 0.00 H +HETATM27124 H2 HOH B4786 -18.281 55.231 -14.163 1.00 0.00 H +HETATM27125 O HOH B4787 2.568 50.385 -37.597 1.00 0.00 O +HETATM27126 H1 HOH B4787 2.925 51.250 -37.399 1.00 0.00 H +HETATM27127 H2 HOH B4787 3.171 50.019 -38.245 1.00 0.00 H +HETATM27128 O HOH B4788 -2.185 47.163 -19.911 1.00 0.00 O +HETATM27129 H1 HOH B4788 -1.739 47.044 -20.749 1.00 0.00 H +HETATM27130 H2 HOH B4788 -2.387 46.274 -19.618 1.00 0.00 H +HETATM27131 O HOH B4789 1.711 54.790 -20.233 1.00 0.00 O +HETATM27132 H1 HOH B4789 2.458 54.383 -20.672 1.00 0.00 H +HETATM27133 H2 HOH B4789 1.796 54.523 -19.318 1.00 0.00 H +HETATM27134 O HOH B4790 -22.658 44.562 -38.918 1.00 0.00 O +HETATM27135 H1 HOH B4790 -22.979 44.145 -39.718 1.00 0.00 H +HETATM27136 H2 HOH B4790 -23.286 44.303 -38.244 1.00 0.00 H +HETATM27137 O HOH B4791 0.873 54.950 -23.906 1.00 0.00 O +HETATM27138 H1 HOH B4791 0.309 55.154 -23.159 1.00 0.00 H +HETATM27139 H2 HOH B4791 0.656 55.615 -24.559 1.00 0.00 H +HETATM27140 O HOH B4792 3.517 42.753 -42.356 1.00 0.00 O +HETATM27141 H1 HOH B4792 2.767 42.180 -42.195 1.00 0.00 H +HETATM27142 H2 HOH B4792 3.199 43.630 -42.145 1.00 0.00 H +HETATM27143 O HOH B4793 -6.783 45.759 -21.280 1.00 0.00 O +HETATM27144 H1 HOH B4793 -6.445 44.865 -21.230 1.00 0.00 H +HETATM27145 H2 HOH B4793 -6.132 46.234 -21.797 1.00 0.00 H +HETATM27146 O HOH B4794 -5.739 43.607 -15.446 1.00 0.00 O +HETATM27147 H1 HOH B4794 -4.926 43.109 -15.531 1.00 0.00 H +HETATM27148 H2 HOH B4794 -5.786 43.834 -14.517 1.00 0.00 H +HETATM27149 O HOH B4795 4.846 51.524 -16.864 1.00 0.00 O +HETATM27150 H1 HOH B4795 5.014 50.968 -16.103 1.00 0.00 H +HETATM27151 H2 HOH B4795 5.204 52.378 -16.621 1.00 0.00 H +HETATM27152 O HOH B4796 -4.304 46.416 -22.468 1.00 0.00 O +HETATM27153 H1 HOH B4796 -3.961 45.554 -22.703 1.00 0.00 H +HETATM27154 H2 HOH B4796 -3.525 46.951 -22.316 1.00 0.00 H +HETATM27155 O HOH B4797 5.042 42.980 -27.073 1.00 0.00 O +HETATM27156 H1 HOH B4797 4.865 42.199 -26.548 1.00 0.00 H +HETATM27157 H2 HOH B4797 4.535 43.673 -26.649 1.00 0.00 H +HETATM27158 O HOH B4798 1.770 52.212 -15.518 1.00 0.00 O +HETATM27159 H1 HOH B4798 1.061 52.047 -14.897 1.00 0.00 H +HETATM27160 H2 HOH B4798 2.531 52.402 -14.970 1.00 0.00 H +HETATM27161 O HOH B4799 -6.492 47.439 -19.023 1.00 0.00 O +HETATM27162 H1 HOH B4799 -6.614 46.490 -19.053 1.00 0.00 H +HETATM27163 H2 HOH B4799 -7.356 47.785 -18.797 1.00 0.00 H +HETATM27164 O HOH B4800 -2.808 55.497 -17.725 1.00 0.00 O +HETATM27165 H1 HOH B4800 -2.130 55.317 -17.074 1.00 0.00 H +HETATM27166 H2 HOH B4800 -2.985 54.647 -18.129 1.00 0.00 H +HETATM27167 O HOH B4801 -0.371 44.521 -38.074 1.00 0.00 O +HETATM27168 H1 HOH B4801 -0.487 44.337 -39.006 1.00 0.00 H +HETATM27169 H2 HOH B4801 -0.124 43.679 -37.692 1.00 0.00 H +HETATM27170 O HOH B4802 4.326 44.795 -19.172 1.00 0.00 O +HETATM27171 H1 HOH B4802 4.857 45.479 -18.763 1.00 0.00 H +HETATM27172 H2 HOH B4802 4.899 44.029 -19.197 1.00 0.00 H +HETATM27173 O HOH B4803 -21.855 43.605 -14.151 1.00 0.00 O +HETATM27174 H1 HOH B4803 -22.032 44.544 -14.108 1.00 0.00 H +HETATM27175 H2 HOH B4803 -22.367 43.297 -14.899 1.00 0.00 H +HETATM27176 O HOH B4804 -14.482 51.620 -25.966 1.00 0.00 O +HETATM27177 H1 HOH B4804 -14.171 51.038 -25.273 1.00 0.00 H +HETATM27178 H2 HOH B4804 -14.249 51.170 -26.779 1.00 0.00 H +HETATM27179 O HOH B4805 -22.118 55.776 -18.433 1.00 0.00 O +HETATM27180 H1 HOH B4805 -22.879 55.283 -18.738 1.00 0.00 H +HETATM27181 H2 HOH B4805 -21.365 55.266 -18.732 1.00 0.00 H +HETATM27182 O HOH B4806 -4.236 56.034 -14.167 1.00 0.00 O +HETATM27183 H1 HOH B4806 -4.450 55.119 -14.346 1.00 0.00 H +HETATM27184 H2 HOH B4806 -3.795 56.016 -13.317 1.00 0.00 H +HETATM27185 O HOH B4807 -4.369 49.018 -19.736 1.00 0.00 O +HETATM27186 H1 HOH B4807 -3.571 48.490 -19.689 1.00 0.00 H +HETATM27187 H2 HOH B4807 -5.068 48.419 -19.472 1.00 0.00 H +HETATM27188 O HOH B4808 -0.766 52.535 -28.952 1.00 0.00 O +HETATM27189 H1 HOH B4808 -1.065 52.442 -29.856 1.00 0.00 H +HETATM27190 H2 HOH B4808 -0.506 53.453 -28.878 1.00 0.00 H +HETATM27191 O HOH B4809 -1.275 46.908 -22.413 1.00 0.00 O +HETATM27192 H1 HOH B4809 -0.800 47.604 -22.867 1.00 0.00 H +HETATM27193 H2 HOH B4809 -0.789 46.110 -22.623 1.00 0.00 H +HETATM27194 O HOH B4810 -24.251 46.988 -18.109 1.00 0.00 O +HETATM27195 H1 HOH B4810 -23.371 47.122 -18.463 1.00 0.00 H +HETATM27196 H2 HOH B4810 -24.694 47.826 -18.244 1.00 0.00 H +HETATM27197 O HOH B4811 -3.089 44.027 -32.908 1.00 0.00 O +HETATM27198 H1 HOH B4811 -2.201 44.245 -32.625 1.00 0.00 H +HETATM27199 H2 HOH B4811 -3.415 44.831 -33.314 1.00 0.00 H +HETATM27200 O HOH B4812 -19.094 51.370 -35.597 1.00 0.00 O +HETATM27201 H1 HOH B4812 -19.527 50.737 -35.023 1.00 0.00 H +HETATM27202 H2 HOH B4812 -18.797 52.063 -35.008 1.00 0.00 H +HETATM27203 O HOH B4813 -18.320 45.853 -30.155 1.00 0.00 O +HETATM27204 H1 HOH B4813 -17.610 45.740 -30.787 1.00 0.00 H +HETATM27205 H2 HOH B4813 -18.392 46.800 -30.041 1.00 0.00 H +HETATM27206 O HOH B4814 1.506 54.033 -17.763 1.00 0.00 O +HETATM27207 H1 HOH B4814 1.548 53.411 -17.036 1.00 0.00 H +HETATM27208 H2 HOH B4814 0.982 54.759 -17.426 1.00 0.00 H +HETATM27209 O HOH B4815 -23.863 49.580 -29.247 1.00 0.00 O +HETATM27210 H1 HOH B4815 -24.545 49.595 -28.575 1.00 0.00 H +HETATM27211 H2 HOH B4815 -24.147 48.903 -29.862 1.00 0.00 H +HETATM27212 O HOH B4816 -2.365 53.761 -27.027 1.00 0.00 O +HETATM27213 H1 HOH B4816 -1.724 53.193 -27.455 1.00 0.00 H +HETATM27214 H2 HOH B4816 -1.882 54.165 -26.306 1.00 0.00 H +HETATM27215 O HOH B4817 -21.235 55.723 -25.703 1.00 0.00 O +HETATM27216 H1 HOH B4817 -21.084 56.550 -25.246 1.00 0.00 H +HETATM27217 H2 HOH B4817 -22.048 55.862 -26.189 1.00 0.00 H +HETATM27218 O HOH B4818 -0.258 43.530 -22.022 1.00 0.00 O +HETATM27219 H1 HOH B4818 0.216 44.290 -22.361 1.00 0.00 H +HETATM27220 H2 HOH B4818 0.170 43.333 -21.189 1.00 0.00 H +HETATM27221 O HOH B4819 -24.498 49.042 -15.695 1.00 0.00 O +HETATM27222 H1 HOH B4819 -23.932 49.311 -16.419 1.00 0.00 H +HETATM27223 H2 HOH B4819 -23.919 48.563 -15.102 1.00 0.00 H +HETATM27224 O HOH B4820 -10.630 46.267 -27.506 1.00 0.00 O +HETATM27225 H1 HOH B4820 -10.127 46.662 -28.218 1.00 0.00 H +HETATM27226 H2 HOH B4820 -10.944 47.012 -26.993 1.00 0.00 H +HETATM27227 O HOH B4821 3.816 52.331 -13.796 1.00 0.00 O +HETATM27228 H1 HOH B4821 4.666 52.770 -13.800 1.00 0.00 H +HETATM27229 H2 HOH B4821 3.833 51.782 -13.012 1.00 0.00 H +HETATM27230 O HOH B4822 -20.458 54.130 -23.049 1.00 0.00 O +HETATM27231 H1 HOH B4822 -21.048 54.860 -22.864 1.00 0.00 H +HETATM27232 H2 HOH B4822 -20.502 54.021 -23.999 1.00 0.00 H +HETATM27233 O HOH B4823 -5.019 48.909 -23.180 1.00 0.00 O +HETATM27234 H1 HOH B4823 -5.402 49.712 -22.827 1.00 0.00 H +HETATM27235 H2 HOH B4823 -5.260 48.230 -22.549 1.00 0.00 H +HETATM27236 O HOH B4824 -7.156 42.056 -28.882 1.00 0.00 O +HETATM27237 H1 HOH B4824 -6.915 41.498 -28.142 1.00 0.00 H +HETATM27238 H2 HOH B4824 -7.376 42.899 -28.485 1.00 0.00 H +HETATM27239 O HOH B4825 -18.911 54.131 -17.008 1.00 0.00 O +HETATM27240 H1 HOH B4825 -19.521 53.496 -17.385 1.00 0.00 H +HETATM27241 H2 HOH B4825 -18.104 53.636 -16.871 1.00 0.00 H +HETATM27242 O HOH B4826 -18.196 43.460 -19.284 1.00 0.00 O +HETATM27243 H1 HOH B4826 -17.340 43.248 -18.911 1.00 0.00 H +HETATM27244 H2 HOH B4826 -18.745 43.659 -18.526 1.00 0.00 H +HETATM27245 O HOH B4827 -23.721 53.938 -19.620 1.00 0.00 O +HETATM27246 H1 HOH B4827 -24.660 53.762 -19.564 1.00 0.00 H +HETATM27247 H2 HOH B4827 -23.391 53.285 -20.237 1.00 0.00 H +HETATM27248 O HOH B4828 -22.318 52.319 -21.473 1.00 0.00 O +HETATM27249 H1 HOH B4828 -21.594 52.863 -21.782 1.00 0.00 H +HETATM27250 H2 HOH B4828 -23.053 52.553 -22.039 1.00 0.00 H +HETATM27251 O HOH B4829 3.102 48.110 -35.768 1.00 0.00 O +HETATM27252 H1 HOH B4829 2.707 48.870 -36.196 1.00 0.00 H +HETATM27253 H2 HOH B4829 3.081 47.423 -36.434 1.00 0.00 H +HETATM27254 O HOH B4830 -19.733 48.020 -42.784 1.00 0.00 O +HETATM27255 H1 HOH B4830 -19.822 48.956 -42.605 1.00 0.00 H +HETATM27256 H2 HOH B4830 -18.792 47.854 -42.729 1.00 0.00 H +HETATM27257 O HOH B4831 -20.793 45.108 -28.422 1.00 0.00 O +HETATM27258 H1 HOH B4831 -20.085 45.561 -28.881 1.00 0.00 H +HETATM27259 H2 HOH B4831 -21.525 45.725 -28.441 1.00 0.00 H +HETATM27260 O HOH B4832 -10.004 48.409 -22.654 1.00 0.00 O +HETATM27261 H1 HOH B4832 -9.945 49.361 -22.577 1.00 0.00 H +HETATM27262 H2 HOH B4832 -9.974 48.242 -23.596 1.00 0.00 H +HETATM27263 O HOH B4833 -4.732 56.877 -21.479 1.00 0.00 O +HETATM27264 H1 HOH B4833 -4.097 57.072 -20.790 1.00 0.00 H +HETATM27265 H2 HOH B4833 -4.965 57.732 -21.841 1.00 0.00 H +HETATM27266 O HOH B4834 2.763 52.196 -21.713 1.00 0.00 O +HETATM27267 H1 HOH B4834 1.982 51.709 -21.450 1.00 0.00 H +HETATM27268 H2 HOH B4834 3.333 52.170 -20.945 1.00 0.00 H +HETATM27269 O HOH B4835 -22.662 44.373 -25.783 1.00 0.00 O +HETATM27270 H1 HOH B4835 -23.104 43.927 -26.506 1.00 0.00 H +HETATM27271 H2 HOH B4835 -23.291 45.031 -25.487 1.00 0.00 H +HETATM27272 O HOH B4836 -20.586 42.953 -37.604 1.00 0.00 O +HETATM27273 H1 HOH B4836 -19.632 43.030 -37.571 1.00 0.00 H +HETATM27274 H2 HOH B4836 -20.869 43.698 -38.134 1.00 0.00 H +HETATM27275 O HOH B4837 -2.062 50.170 -21.381 1.00 0.00 O +HETATM27276 H1 HOH B4837 -2.651 50.920 -21.471 1.00 0.00 H +HETATM27277 H2 HOH B4837 -2.609 49.480 -21.004 1.00 0.00 H +HETATM27278 O HOH B4838 -0.052 55.132 -29.712 1.00 0.00 O +HETATM27279 H1 HOH B4838 -0.634 55.861 -29.925 1.00 0.00 H +HETATM27280 H2 HOH B4838 0.510 55.470 -29.014 1.00 0.00 H +HETATM27281 O HOH B4839 -1.825 55.391 -38.857 1.00 0.00 O +HETATM27282 H1 HOH B4839 -2.483 55.902 -39.329 1.00 0.00 H +HETATM27283 H2 HOH B4839 -1.882 54.515 -39.238 1.00 0.00 H +HETATM27284 O HOH B4840 -4.818 39.873 -25.908 1.00 0.00 O +HETATM27285 H1 HOH B4840 -4.520 40.163 -26.770 1.00 0.00 H +HETATM27286 H2 HOH B4840 -5.692 40.251 -25.816 1.00 0.00 H +HETATM27287 O HOH B4841 -8.135 42.407 -36.109 1.00 0.00 O +HETATM27288 H1 HOH B4841 -7.874 41.531 -36.392 1.00 0.00 H +HETATM27289 H2 HOH B4841 -7.315 42.834 -35.863 1.00 0.00 H +HETATM27290 O HOH B4842 -6.517 43.463 -34.322 1.00 0.00 O +HETATM27291 H1 HOH B4842 -6.350 44.393 -34.166 1.00 0.00 H +HETATM27292 H2 HOH B4842 -6.677 43.098 -33.452 1.00 0.00 H +HETATM27293 O HOH B4843 -2.673 39.826 -23.739 1.00 0.00 O +HETATM27294 H1 HOH B4843 -2.061 39.612 -24.444 1.00 0.00 H +HETATM27295 H2 HOH B4843 -3.416 40.235 -24.183 1.00 0.00 H +HETATM27296 O HOH B4844 -3.258 41.925 -38.406 1.00 0.00 O +HETATM27297 H1 HOH B4844 -3.261 42.474 -37.621 1.00 0.00 H +HETATM27298 H2 HOH B4844 -2.811 42.454 -39.067 1.00 0.00 H +HETATM27299 O HOH B4845 -2.364 49.954 -26.925 1.00 0.00 O +HETATM27300 H1 HOH B4845 -2.389 50.133 -27.866 1.00 0.00 H +HETATM27301 H2 HOH B4845 -1.484 49.609 -26.770 1.00 0.00 H +HETATM27302 O HOH B4846 0.857 43.061 -30.735 1.00 0.00 O +HETATM27303 H1 HOH B4846 0.484 42.454 -31.374 1.00 0.00 H +HETATM27304 H2 HOH B4846 1.713 43.293 -31.095 1.00 0.00 H +HETATM27305 O HOH B4847 0.951 56.334 -39.415 1.00 0.00 O +HETATM27306 H1 HOH B4847 1.058 55.678 -40.104 1.00 0.00 H +HETATM27307 H2 HOH B4847 0.117 56.112 -39.000 1.00 0.00 H +HETATM27308 O HOH B4848 3.700 54.857 -29.020 1.00 0.00 O +HETATM27309 H1 HOH B4848 3.956 53.968 -29.264 1.00 0.00 H +HETATM27310 H2 HOH B4848 4.334 55.420 -29.466 1.00 0.00 H +HETATM27311 O HOH B4849 4.626 55.064 -25.761 1.00 0.00 O +HETATM27312 H1 HOH B4849 4.296 54.858 -24.887 1.00 0.00 H +HETATM27313 H2 HOH B4849 4.186 54.439 -26.337 1.00 0.00 H +HETATM27314 O HOH B4850 1.144 41.955 -40.871 1.00 0.00 O +HETATM27315 H1 HOH B4850 0.325 42.448 -40.916 1.00 0.00 H +HETATM27316 H2 HOH B4850 0.907 41.133 -40.442 1.00 0.00 H +HETATM27317 O HOH B4851 3.466 56.292 -38.184 1.00 0.00 O +HETATM27318 H1 HOH B4851 2.793 56.259 -38.864 1.00 0.00 H +HETATM27319 H2 HOH B4851 3.855 57.163 -38.273 1.00 0.00 H +HETATM27320 O HOH B4852 -6.210 51.262 -25.014 1.00 0.00 O +HETATM27321 H1 HOH B4852 -6.259 51.503 -24.089 1.00 0.00 H +HETATM27322 H2 HOH B4852 -5.344 51.559 -25.293 1.00 0.00 H +HETATM27323 O HOH B4853 -12.577 43.995 -27.679 1.00 0.00 O +HETATM27324 H1 HOH B4853 -13.314 44.201 -27.103 1.00 0.00 H +HETATM27325 H2 HOH B4853 -11.875 44.576 -27.387 1.00 0.00 H +HETATM27326 O HOH B4854 -23.489 55.707 -22.149 1.00 0.00 O +HETATM27327 H1 HOH B4854 -23.352 55.461 -21.234 1.00 0.00 H +HETATM27328 H2 HOH B4854 -24.329 55.310 -22.381 1.00 0.00 H +HETATM27329 O HOH B4855 -8.325 44.378 -27.374 1.00 0.00 O +HETATM27330 H1 HOH B4855 -8.291 44.324 -26.419 1.00 0.00 H +HETATM27331 H2 HOH B4855 -8.919 45.108 -27.551 1.00 0.00 H +HETATM27332 O HOH B4856 2.985 40.994 -36.878 1.00 0.00 O +HETATM27333 H1 HOH B4856 3.259 41.477 -37.658 1.00 0.00 H +HETATM27334 H2 HOH B4856 3.642 40.305 -36.779 1.00 0.00 H +HETATM27335 O HOH B4857 -12.102 56.239 -14.369 1.00 0.00 O +HETATM27336 H1 HOH B4857 -11.421 56.911 -14.339 1.00 0.00 H +HETATM27337 H2 HOH B4857 -11.918 55.746 -15.169 1.00 0.00 H +HETATM27338 O HOH B4858 5.133 49.423 -39.206 1.00 0.00 O +HETATM27339 H1 HOH B4858 4.865 49.255 -40.109 1.00 0.00 H +HETATM27340 H2 HOH B4858 5.967 48.963 -39.113 1.00 0.00 H +HETATM27341 O HOH B4859 -24.243 40.093 -37.001 1.00 0.00 O +HETATM27342 H1 HOH B4859 -24.238 40.021 -37.956 1.00 0.00 H +HETATM27343 H2 HOH B4859 -23.698 39.365 -36.703 1.00 0.00 H +HETATM27344 O HOH B4860 -6.569 41.312 -41.130 1.00 0.00 O +HETATM27345 H1 HOH B4860 -6.554 41.122 -40.192 1.00 0.00 H +HETATM27346 H2 HOH B4860 -6.376 40.472 -41.548 1.00 0.00 H +HETATM27347 O HOH B4861 -16.526 44.468 -14.314 1.00 0.00 O +HETATM27348 H1 HOH B4861 -16.151 44.553 -13.438 1.00 0.00 H +HETATM27349 H2 HOH B4861 -17.009 43.642 -14.290 1.00 0.00 H +HETATM27350 O HOH B4862 -3.280 42.661 -15.427 1.00 0.00 O +HETATM27351 H1 HOH B4862 -2.743 42.080 -14.888 1.00 0.00 H +HETATM27352 H2 HOH B4862 -2.666 43.317 -15.758 1.00 0.00 H +HETATM27353 O HOH B4863 5.367 41.064 -20.418 1.00 0.00 O +HETATM27354 H1 HOH B4863 5.600 40.412 -21.079 1.00 0.00 H +HETATM27355 H2 HOH B4863 4.425 40.949 -20.289 1.00 0.00 H +HETATM27356 O HOH B4864 2.029 49.943 -13.475 1.00 0.00 O +HETATM27357 H1 HOH B4864 2.009 50.494 -12.693 1.00 0.00 H +HETATM27358 H2 HOH B4864 1.881 50.551 -14.200 1.00 0.00 H +HETATM27359 O HOH B4865 2.256 44.983 -12.989 1.00 0.00 O +HETATM27360 H1 HOH B4865 1.432 44.586 -13.271 1.00 0.00 H +HETATM27361 H2 HOH B4865 2.251 45.853 -13.388 1.00 0.00 H +HETATM27362 O HOH B4866 3.695 54.823 -22.954 1.00 0.00 O +HETATM27363 H1 HOH B4866 3.702 55.758 -23.162 1.00 0.00 H +HETATM27364 H2 HOH B4866 2.817 54.660 -22.611 1.00 0.00 H +HETATM27365 O HOH B4867 -0.274 52.070 -13.760 1.00 0.00 O +HETATM27366 H1 HOH B4867 -0.667 52.943 -13.768 1.00 0.00 H +HETATM27367 H2 HOH B4867 -1.011 51.477 -13.610 1.00 0.00 H +HETATM27368 O HOH B4868 -20.576 42.454 -41.609 1.00 0.00 O +HETATM27369 H1 HOH B4868 -21.213 42.912 -42.158 1.00 0.00 H +HETATM27370 H2 HOH B4868 -21.103 41.868 -41.067 1.00 0.00 H +HETATM27371 O HOH B4869 -3.634 43.716 -22.898 1.00 0.00 O +HETATM27372 H1 HOH B4869 -3.509 43.766 -23.845 1.00 0.00 H +HETATM27373 H2 HOH B4869 -2.763 43.867 -22.532 1.00 0.00 H +HETATM27374 O HOH B4870 -7.536 41.024 -16.055 1.00 0.00 O +HETATM27375 H1 HOH B4870 -6.896 40.409 -15.695 1.00 0.00 H +HETATM27376 H2 HOH B4870 -7.249 41.881 -15.740 1.00 0.00 H +HETATM27377 O HOH B4871 0.050 49.230 -23.029 1.00 0.00 O +HETATM27378 H1 HOH B4871 0.881 49.445 -22.605 1.00 0.00 H +HETATM27379 H2 HOH B4871 -0.618 49.571 -22.434 1.00 0.00 H +HETATM27380 O HOH B4872 -0.414 41.481 -19.783 1.00 0.00 O +HETATM27381 H1 HOH B4872 -1.288 41.760 -19.508 1.00 0.00 H +HETATM27382 H2 HOH B4872 -0.371 40.555 -19.544 1.00 0.00 H +HETATM27383 O HOH B4873 4.434 55.940 -14.106 1.00 0.00 O +HETATM27384 H1 HOH B4873 5.043 56.669 -14.221 1.00 0.00 H +HETATM27385 H2 HOH B4873 4.995 55.169 -14.023 1.00 0.00 H +HETATM27386 O HOH B4874 4.986 46.280 -21.403 1.00 0.00 O +HETATM27387 H1 HOH B4874 4.597 45.985 -22.226 1.00 0.00 H +HETATM27388 H2 HOH B4874 4.654 45.667 -20.747 1.00 0.00 H +HETATM27389 O HOH B4875 -2.056 40.417 -43.125 1.00 0.00 O +HETATM27390 H1 HOH B4875 -1.523 40.140 -42.380 1.00 0.00 H +HETATM27391 H2 HOH B4875 -1.420 40.631 -43.808 1.00 0.00 H +HETATM27392 O HOH B4876 -22.308 42.256 -23.505 1.00 0.00 O +HETATM27393 H1 HOH B4876 -22.336 42.915 -24.199 1.00 0.00 H +HETATM27394 H2 HOH B4876 -22.980 41.620 -23.750 1.00 0.00 H +HETATM27395 O HOH B4877 -23.503 46.031 -42.240 1.00 0.00 O +HETATM27396 H1 HOH B4877 -23.174 46.485 -43.016 1.00 0.00 H +HETATM27397 H2 HOH B4877 -22.759 46.012 -41.639 1.00 0.00 H +HETATM27398 O HOH B4878 -20.251 53.489 0.616 1.00 0.00 O +HETATM27399 H1 HOH B4878 -20.351 54.238 1.203 1.00 0.00 H +HETATM27400 H2 HOH B4878 -19.706 52.872 1.104 1.00 0.00 H +HETATM27401 O HOH B4879 -4.970 56.818 -9.683 1.00 0.00 O +HETATM27402 H1 HOH B4879 -5.065 55.940 -9.313 1.00 0.00 H +HETATM27403 H2 HOH B4879 -5.735 56.923 -10.248 1.00 0.00 H +HETATM27404 O HOH B4880 -3.084 45.077 16.786 1.00 0.00 O +HETATM27405 H1 HOH B4880 -3.831 44.768 17.299 1.00 0.00 H +HETATM27406 H2 HOH B4880 -3.452 45.740 16.202 1.00 0.00 H +HETATM27407 O HOH B4881 -3.247 40.963 8.590 1.00 0.00 O +HETATM27408 H1 HOH B4881 -3.407 40.114 8.178 1.00 0.00 H +HETATM27409 H2 HOH B4881 -2.737 41.452 7.944 1.00 0.00 H +HETATM27410 O HOH B4882 -12.487 51.782 -1.064 1.00 0.00 O +HETATM27411 H1 HOH B4882 -13.082 51.059 -0.865 1.00 0.00 H +HETATM27412 H2 HOH B4882 -11.615 51.390 -1.036 1.00 0.00 H +HETATM27413 O HOH B4883 -18.493 46.783 -4.444 1.00 0.00 O +HETATM27414 H1 HOH B4883 -18.958 45.986 -4.697 1.00 0.00 H +HETATM27415 H2 HOH B4883 -18.469 47.310 -5.243 1.00 0.00 H +HETATM27416 O HOH B4884 -23.736 53.887 -4.609 1.00 0.00 O +HETATM27417 H1 HOH B4884 -24.559 54.207 -4.981 1.00 0.00 H +HETATM27418 H2 HOH B4884 -23.463 53.186 -5.200 1.00 0.00 H +HETATM27419 O HOH B4885 -15.308 48.496 4.681 1.00 0.00 O +HETATM27420 H1 HOH B4885 -15.914 48.063 5.283 1.00 0.00 H +HETATM27421 H2 HOH B4885 -14.978 47.790 4.125 1.00 0.00 H +HETATM27422 O HOH B4886 -13.146 51.162 -7.441 1.00 0.00 O +HETATM27423 H1 HOH B4886 -13.730 51.612 -6.831 1.00 0.00 H +HETATM27424 H2 HOH B4886 -12.693 50.511 -6.905 1.00 0.00 H +HETATM27425 O HOH B4887 -6.905 55.041 4.763 1.00 0.00 O +HETATM27426 H1 HOH B4887 -6.424 54.958 5.587 1.00 0.00 H +HETATM27427 H2 HOH B4887 -6.240 54.922 4.085 1.00 0.00 H +HETATM27428 O HOH B4888 -2.292 49.318 -6.809 1.00 0.00 O +HETATM27429 H1 HOH B4888 -2.381 49.552 -7.733 1.00 0.00 H +HETATM27430 H2 HOH B4888 -1.633 49.925 -6.471 1.00 0.00 H +HETATM27431 O HOH B4889 -18.757 53.500 -4.195 1.00 0.00 O +HETATM27432 H1 HOH B4889 -18.607 53.531 -3.250 1.00 0.00 H +HETATM27433 H2 HOH B4889 -19.618 53.900 -4.315 1.00 0.00 H +HETATM27434 O HOH B4890 -21.839 46.977 15.702 1.00 0.00 O +HETATM27435 H1 HOH B4890 -21.098 47.389 16.148 1.00 0.00 H +HETATM27436 H2 HOH B4890 -21.509 46.774 14.827 1.00 0.00 H +HETATM27437 O HOH B4891 3.665 45.377 -7.596 1.00 0.00 O +HETATM27438 H1 HOH B4891 2.725 45.497 -7.732 1.00 0.00 H +HETATM27439 H2 HOH B4891 3.844 44.493 -7.915 1.00 0.00 H +HETATM27440 O HOH B4892 -13.687 55.798 -6.480 1.00 0.00 O +HETATM27441 H1 HOH B4892 -13.238 56.639 -6.396 1.00 0.00 H +HETATM27442 H2 HOH B4892 -14.495 55.907 -5.978 1.00 0.00 H +HETATM27443 O HOH B4893 -5.940 44.671 11.901 1.00 0.00 O +HETATM27444 H1 HOH B4893 -6.257 44.328 12.736 1.00 0.00 H +HETATM27445 H2 HOH B4893 -6.000 43.930 11.298 1.00 0.00 H +HETATM27446 O HOH B4894 4.428 49.753 2.628 1.00 0.00 O +HETATM27447 H1 HOH B4894 3.489 49.814 2.454 1.00 0.00 H +HETATM27448 H2 HOH B4894 4.485 49.410 3.520 1.00 0.00 H +HETATM27449 O HOH B4895 -6.394 54.270 -2.480 1.00 0.00 O +HETATM27450 H1 HOH B4895 -7.120 54.178 -3.097 1.00 0.00 H +HETATM27451 H2 HOH B4895 -6.668 53.770 -1.711 1.00 0.00 H +HETATM27452 O HOH B4896 -10.842 54.492 -12.610 1.00 0.00 O +HETATM27453 H1 HOH B4896 -11.471 53.791 -12.439 1.00 0.00 H +HETATM27454 H2 HOH B4896 -11.294 55.077 -13.218 1.00 0.00 H +HETATM27455 O HOH B4897 -22.783 47.682 -8.007 1.00 0.00 O +HETATM27456 H1 HOH B4897 -22.459 46.894 -8.442 1.00 0.00 H +HETATM27457 H2 HOH B4897 -21.997 48.108 -7.664 1.00 0.00 H +HETATM27458 O HOH B4898 -19.994 41.509 3.493 1.00 0.00 O +HETATM27459 H1 HOH B4898 -20.925 41.646 3.319 1.00 0.00 H +HETATM27460 H2 HOH B4898 -19.604 41.385 2.628 1.00 0.00 H +HETATM27461 O HOH B4899 -7.394 54.195 15.240 1.00 0.00 O +HETATM27462 H1 HOH B4899 -6.552 53.797 15.461 1.00 0.00 H +HETATM27463 H2 HOH B4899 -7.231 54.660 14.419 1.00 0.00 H +HETATM27464 O HOH B4900 -13.353 41.995 5.001 1.00 0.00 O +HETATM27465 H1 HOH B4900 -13.615 42.916 4.994 1.00 0.00 H +HETATM27466 H2 HOH B4900 -12.680 41.942 5.679 1.00 0.00 H +HETATM27467 O HOH B4901 -9.217 40.494 -4.273 1.00 0.00 O +HETATM27468 H1 HOH B4901 -9.607 41.242 -4.725 1.00 0.00 H +HETATM27469 H2 HOH B4901 -9.282 39.774 -4.900 1.00 0.00 H +HETATM27470 O HOH B4902 -8.953 53.849 -0.050 1.00 0.00 O +HETATM27471 H1 HOH B4902 -9.562 53.795 0.687 1.00 0.00 H +HETATM27472 H2 HOH B4902 -9.504 54.070 -0.801 1.00 0.00 H +HETATM27473 O HOH B4903 -12.095 48.890 13.815 1.00 0.00 O +HETATM27474 H1 HOH B4903 -12.496 49.641 13.379 1.00 0.00 H +HETATM27475 H2 HOH B4903 -11.386 49.266 14.337 1.00 0.00 H +HETATM27476 O HOH B4904 4.163 55.385 -5.502 1.00 0.00 O +HETATM27477 H1 HOH B4904 4.077 55.963 -6.260 1.00 0.00 H +HETATM27478 H2 HOH B4904 3.816 55.895 -4.770 1.00 0.00 H +HETATM27479 O HOH B4905 -16.018 46.198 -9.643 1.00 0.00 O +HETATM27480 H1 HOH B4905 -15.354 46.720 -10.093 1.00 0.00 H +HETATM27481 H2 HOH B4905 -16.384 46.791 -8.986 1.00 0.00 H +HETATM27482 O HOH B4906 0.013 49.225 4.220 1.00 0.00 O +HETATM27483 H1 HOH B4906 0.349 48.332 4.150 1.00 0.00 H +HETATM27484 H2 HOH B4906 -0.081 49.373 5.161 1.00 0.00 H +HETATM27485 O HOH B4907 -16.578 53.584 -6.053 1.00 0.00 O +HETATM27486 H1 HOH B4907 -17.213 53.323 -5.386 1.00 0.00 H +HETATM27487 H2 HOH B4907 -16.007 52.822 -6.152 1.00 0.00 H +HETATM27488 O HOH B4908 -15.286 42.621 -0.844 1.00 0.00 O +HETATM27489 H1 HOH B4908 -15.106 43.077 -1.666 1.00 0.00 H +HETATM27490 H2 HOH B4908 -14.599 42.920 -0.247 1.00 0.00 H +HETATM27491 O HOH B4909 -8.521 53.807 -4.134 1.00 0.00 O +HETATM27492 H1 HOH B4909 -9.207 54.380 -4.476 1.00 0.00 H +HETATM27493 H2 HOH B4909 -8.970 52.985 -3.937 1.00 0.00 H +HETATM27494 O HOH B4910 -16.723 57.115 -0.643 1.00 0.00 O +HETATM27495 H1 HOH B4910 -17.239 57.708 -0.096 1.00 0.00 H +HETATM27496 H2 HOH B4910 -16.758 56.275 -0.185 1.00 0.00 H +HETATM27497 O HOH B4911 -1.917 43.419 -10.481 1.00 0.00 O +HETATM27498 H1 HOH B4911 -2.690 43.389 -11.045 1.00 0.00 H +HETATM27499 H2 HOH B4911 -1.574 44.306 -10.592 1.00 0.00 H +HETATM27500 O HOH B4912 -17.164 48.017 16.707 1.00 0.00 O +HETATM27501 H1 HOH B4912 -17.012 48.556 17.483 1.00 0.00 H +HETATM27502 H2 HOH B4912 -16.307 47.955 16.286 1.00 0.00 H +HETATM27503 O HOH B4913 -19.685 43.425 -0.798 1.00 0.00 O +HETATM27504 H1 HOH B4913 -20.538 43.764 -1.072 1.00 0.00 H +HETATM27505 H2 HOH B4913 -19.141 44.205 -0.691 1.00 0.00 H +HETATM27506 O HOH B4914 -11.225 52.133 13.913 1.00 0.00 O +HETATM27507 H1 HOH B4914 -10.798 51.861 13.100 1.00 0.00 H +HETATM27508 H2 HOH B4914 -10.510 52.218 14.543 1.00 0.00 H +HETATM27509 O HOH B4915 -8.801 44.316 10.063 1.00 0.00 O +HETATM27510 H1 HOH B4915 -8.249 44.957 9.615 1.00 0.00 H +HETATM27511 H2 HOH B4915 -9.105 43.733 9.368 1.00 0.00 H +HETATM27512 O HOH B4916 -19.455 53.894 -7.091 1.00 0.00 O +HETATM27513 H1 HOH B4916 -19.129 53.095 -6.676 1.00 0.00 H +HETATM27514 H2 HOH B4916 -19.976 54.322 -6.412 1.00 0.00 H +HETATM27515 O HOH B4917 -12.430 44.745 5.286 1.00 0.00 O +HETATM27516 H1 HOH B4917 -11.561 45.131 5.179 1.00 0.00 H +HETATM27517 H2 HOH B4917 -12.606 44.806 6.225 1.00 0.00 H +HETATM27518 O HOH B4918 -14.981 45.812 0.415 1.00 0.00 O +HETATM27519 H1 HOH B4918 -15.904 45.635 0.596 1.00 0.00 H +HETATM27520 H2 HOH B4918 -14.827 45.424 -0.446 1.00 0.00 H +HETATM27521 O HOH B4919 -11.645 44.556 -0.110 1.00 0.00 O +HETATM27522 H1 HOH B4919 -10.816 44.090 -0.222 1.00 0.00 H +HETATM27523 H2 HOH B4919 -12.002 44.215 0.711 1.00 0.00 H +HETATM27524 O HOH B4920 -13.453 55.329 -1.244 1.00 0.00 O +HETATM27525 H1 HOH B4920 -14.301 54.922 -1.420 1.00 0.00 H +HETATM27526 H2 HOH B4920 -13.643 56.266 -1.189 1.00 0.00 H +HETATM27527 O HOH B4921 -13.094 48.466 -3.795 1.00 0.00 O +HETATM27528 H1 HOH B4921 -13.031 47.757 -3.154 1.00 0.00 H +HETATM27529 H2 HOH B4921 -13.699 49.093 -3.401 1.00 0.00 H +HETATM27530 O HOH B4922 -18.365 40.694 -8.682 1.00 0.00 O +HETATM27531 H1 HOH B4922 -17.516 40.285 -8.851 1.00 0.00 H +HETATM27532 H2 HOH B4922 -18.211 41.629 -8.814 1.00 0.00 H +HETATM27533 O HOH B4923 -14.960 48.535 -6.581 1.00 0.00 O +HETATM27534 H1 HOH B4923 -14.471 48.269 -5.802 1.00 0.00 H +HETATM27535 H2 HOH B4923 -14.353 49.096 -7.064 1.00 0.00 H +HETATM27536 O HOH B4924 -15.299 49.895 -3.166 1.00 0.00 O +HETATM27537 H1 HOH B4924 -15.063 50.135 -2.270 1.00 0.00 H +HETATM27538 H2 HOH B4924 -16.232 49.684 -3.120 1.00 0.00 H +HETATM27539 O HOH B4925 -12.181 42.841 -6.496 1.00 0.00 O +HETATM27540 H1 HOH B4925 -11.789 43.321 -5.766 1.00 0.00 H +HETATM27541 H2 HOH B4925 -11.546 42.154 -6.701 1.00 0.00 H +HETATM27542 O HOH B4926 -21.608 50.135 2.794 1.00 0.00 O +HETATM27543 H1 HOH B4926 -22.174 50.607 2.183 1.00 0.00 H +HETATM27544 H2 HOH B4926 -22.214 49.682 3.381 1.00 0.00 H +HETATM27545 O HOH B4927 -20.579 45.743 5.401 1.00 0.00 O +HETATM27546 H1 HOH B4927 -19.836 45.208 5.123 1.00 0.00 H +HETATM27547 H2 HOH B4927 -21.330 45.368 4.940 1.00 0.00 H +HETATM27548 O HOH B4928 -17.107 45.301 -2.375 1.00 0.00 O +HETATM27549 H1 HOH B4928 -17.722 45.879 -2.827 1.00 0.00 H +HETATM27550 H2 HOH B4928 -16.731 44.760 -3.069 1.00 0.00 H +HETATM27551 O HOH B4929 -19.882 44.129 -4.534 1.00 0.00 O +HETATM27552 H1 HOH B4929 -20.553 43.491 -4.294 1.00 0.00 H +HETATM27553 H2 HOH B4929 -19.620 43.881 -5.420 1.00 0.00 H +HETATM27554 O HOH B4930 -6.166 51.011 -2.053 1.00 0.00 O +HETATM27555 H1 HOH B4930 -5.582 50.972 -2.810 1.00 0.00 H +HETATM27556 H2 HOH B4930 -7.043 50.908 -2.420 1.00 0.00 H +HETATM27557 O HOH B4931 -11.756 42.556 -10.499 1.00 0.00 O +HETATM27558 H1 HOH B4931 -12.124 42.926 -11.301 1.00 0.00 H +HETATM27559 H2 HOH B4931 -11.097 43.193 -10.221 1.00 0.00 H +HETATM27560 O HOH B4932 -20.376 49.846 6.091 1.00 0.00 O +HETATM27561 H1 HOH B4932 -19.666 49.303 5.747 1.00 0.00 H +HETATM27562 H2 HOH B4932 -20.236 50.705 5.692 1.00 0.00 H +HETATM27563 O HOH B4933 -10.767 49.507 -9.977 1.00 0.00 O +HETATM27564 H1 HOH B4933 -10.290 48.760 -9.617 1.00 0.00 H +HETATM27565 H2 HOH B4933 -10.151 50.238 -9.914 1.00 0.00 H +HETATM27566 O HOH B4934 -13.691 51.099 -12.670 1.00 0.00 O +HETATM27567 H1 HOH B4934 -13.409 51.779 -13.282 1.00 0.00 H +HETATM27568 H2 HOH B4934 -13.778 51.553 -11.831 1.00 0.00 H +HETATM27569 O HOH B4935 -8.733 46.426 -4.158 1.00 0.00 O +HETATM27570 H1 HOH B4935 -8.752 46.426 -3.201 1.00 0.00 H +HETATM27571 H2 HOH B4935 -7.831 46.660 -4.379 1.00 0.00 H +HETATM27572 O HOH B4936 -17.015 54.762 0.961 1.00 0.00 O +HETATM27573 H1 HOH B4936 -17.631 54.475 1.635 1.00 0.00 H +HETATM27574 H2 HOH B4936 -16.660 53.949 0.600 1.00 0.00 H +HETATM27575 O HOH B4937 -2.213 51.795 -4.451 1.00 0.00 O +HETATM27576 H1 HOH B4937 -2.169 52.746 -4.543 1.00 0.00 H +HETATM27577 H2 HOH B4937 -1.554 51.463 -5.061 1.00 0.00 H +HETATM27578 O HOH B4938 -22.796 41.651 -0.766 1.00 0.00 O +HETATM27579 H1 HOH B4938 -22.702 41.212 -1.611 1.00 0.00 H +HETATM27580 H2 HOH B4938 -22.591 42.568 -0.947 1.00 0.00 H +HETATM27581 O HOH B4939 -14.574 53.377 7.557 1.00 0.00 O +HETATM27582 H1 HOH B4939 -14.460 52.427 7.545 1.00 0.00 H +HETATM27583 H2 HOH B4939 -14.147 53.680 6.755 1.00 0.00 H +HETATM27584 O HOH B4940 -18.494 50.948 15.208 1.00 0.00 O +HETATM27585 H1 HOH B4940 -17.687 51.023 15.716 1.00 0.00 H +HETATM27586 H2 HOH B4940 -19.176 50.790 15.861 1.00 0.00 H +HETATM27587 O HOH B4941 -11.741 52.960 1.189 1.00 0.00 O +HETATM27588 H1 HOH B4941 -12.109 53.152 0.326 1.00 0.00 H +HETATM27589 H2 HOH B4941 -11.390 52.073 1.108 1.00 0.00 H +HETATM27590 O HOH B4942 -14.229 48.358 -10.199 1.00 0.00 O +HETATM27591 H1 HOH B4942 -13.572 48.419 -10.892 1.00 0.00 H +HETATM27592 H2 HOH B4942 -13.778 48.667 -9.413 1.00 0.00 H +HETATM27593 O HOH B4943 -19.665 55.234 9.983 1.00 0.00 O +HETATM27594 H1 HOH B4943 -19.808 55.714 9.167 1.00 0.00 H +HETATM27595 H2 HOH B4943 -19.401 55.905 10.612 1.00 0.00 H +HETATM27596 O HOH B4944 -21.457 56.269 1.218 1.00 0.00 O +HETATM27597 H1 HOH B4944 -20.844 56.919 1.560 1.00 0.00 H +HETATM27598 H2 HOH B4944 -22.127 56.189 1.897 1.00 0.00 H +HETATM27599 O HOH B4945 -14.399 41.435 -3.979 1.00 0.00 O +HETATM27600 H1 HOH B4945 -13.486 41.598 -4.216 1.00 0.00 H +HETATM27601 H2 HOH B4945 -14.356 41.069 -3.096 1.00 0.00 H +HETATM27602 O HOH B4946 -11.856 49.206 -6.101 1.00 0.00 O +HETATM27603 H1 HOH B4946 -11.448 48.770 -6.850 1.00 0.00 H +HETATM27604 H2 HOH B4946 -11.754 48.587 -5.378 1.00 0.00 H +HETATM27605 O HOH B4947 -3.690 54.369 -2.287 1.00 0.00 O +HETATM27606 H1 HOH B4947 -3.902 54.786 -1.452 1.00 0.00 H +HETATM27607 H2 HOH B4947 -4.541 54.170 -2.678 1.00 0.00 H +HETATM27608 O HOH B4948 -6.121 50.627 14.452 1.00 0.00 O +HETATM27609 H1 HOH B4948 -6.432 50.687 13.549 1.00 0.00 H +HETATM27610 H2 HOH B4948 -5.173 50.741 14.388 1.00 0.00 H +HETATM27611 O HOH B4949 -19.306 52.012 5.000 1.00 0.00 O +HETATM27612 H1 HOH B4949 -18.540 51.530 4.688 1.00 0.00 H +HETATM27613 H2 HOH B4949 -19.683 52.400 4.210 1.00 0.00 H +HETATM27614 O HOH B4950 -19.902 46.805 7.950 1.00 0.00 O +HETATM27615 H1 HOH B4950 -19.996 46.531 7.037 1.00 0.00 H +HETATM27616 H2 HOH B4950 -19.912 47.761 7.916 1.00 0.00 H +HETATM27617 O HOH B4951 -7.573 48.651 8.768 1.00 0.00 O +HETATM27618 H1 HOH B4951 -8.246 48.077 8.402 1.00 0.00 H +HETATM27619 H2 HOH B4951 -6.988 48.062 9.244 1.00 0.00 H +HETATM27620 O HOH B4952 -7.038 41.129 4.227 1.00 0.00 O +HETATM27621 H1 HOH B4952 -7.226 41.979 4.625 1.00 0.00 H +HETATM27622 H2 HOH B4952 -7.780 40.578 4.475 1.00 0.00 H +HETATM27623 O HOH B4953 -18.286 54.672 -1.702 1.00 0.00 O +HETATM27624 H1 HOH B4953 -18.905 55.191 -2.215 1.00 0.00 H +HETATM27625 H2 HOH B4953 -18.376 55.006 -0.809 1.00 0.00 H +HETATM27626 O HOH B4954 -10.931 55.987 -4.641 1.00 0.00 O +HETATM27627 H1 HOH B4954 -10.993 55.755 -5.567 1.00 0.00 H +HETATM27628 H2 HOH B4954 -11.592 56.668 -4.519 1.00 0.00 H +HETATM27629 O HOH B4955 -15.870 43.952 -4.533 1.00 0.00 O +HETATM27630 H1 HOH B4955 -15.509 44.268 -5.361 1.00 0.00 H +HETATM27631 H2 HOH B4955 -15.391 43.142 -4.356 1.00 0.00 H +HETATM27632 O HOH B4956 -20.200 47.854 -6.587 1.00 0.00 O +HETATM27633 H1 HOH B4956 -20.772 48.145 -5.877 1.00 0.00 H +HETATM27634 H2 HOH B4956 -20.049 48.640 -7.112 1.00 0.00 H +HETATM27635 O HOH B4957 -3.441 47.936 4.708 1.00 0.00 O +HETATM27636 H1 HOH B4957 -3.882 48.254 5.496 1.00 0.00 H +HETATM27637 H2 HOH B4957 -3.076 48.723 4.303 1.00 0.00 H +HETATM27638 O HOH B4958 -16.726 55.403 -12.584 1.00 0.00 O +HETATM27639 H1 HOH B4958 -16.234 54.720 -12.129 1.00 0.00 H +HETATM27640 H2 HOH B4958 -16.222 56.203 -12.434 1.00 0.00 H +HETATM27641 O HOH B4959 -14.600 42.698 -7.504 1.00 0.00 O +HETATM27642 H1 HOH B4959 -13.751 42.549 -7.086 1.00 0.00 H +HETATM27643 H2 HOH B4959 -14.572 42.169 -8.301 1.00 0.00 H +HETATM27644 O HOH B4960 -15.346 56.213 2.465 1.00 0.00 O +HETATM27645 H1 HOH B4960 -15.643 55.824 3.287 1.00 0.00 H +HETATM27646 H2 HOH B4960 -15.969 55.895 1.811 1.00 0.00 H +HETATM27647 O HOH B4961 0.573 50.523 9.289 1.00 0.00 O +HETATM27648 H1 HOH B4961 0.034 49.954 9.838 1.00 0.00 H +HETATM27649 H2 HOH B4961 -0.024 51.213 8.998 1.00 0.00 H +HETATM27650 O HOH B4962 -11.380 45.893 7.760 1.00 0.00 O +HETATM27651 H1 HOH B4962 -11.105 46.807 7.689 1.00 0.00 H +HETATM27652 H2 HOH B4962 -10.917 45.563 8.530 1.00 0.00 H +HETATM27653 O HOH B4963 -10.380 49.833 15.951 1.00 0.00 O +HETATM27654 H1 HOH B4963 -9.653 49.273 16.223 1.00 0.00 H +HETATM27655 H2 HOH B4963 -10.018 50.368 15.244 1.00 0.00 H +HETATM27656 O HOH B4964 -9.365 46.931 14.903 1.00 0.00 O +HETATM27657 H1 HOH B4964 -9.140 46.856 15.830 1.00 0.00 H +HETATM27658 H2 HOH B4964 -10.222 46.511 14.829 1.00 0.00 H +HETATM27659 O HOH B4965 -4.596 56.835 -6.352 1.00 0.00 O +HETATM27660 H1 HOH B4965 -4.746 57.610 -6.892 1.00 0.00 H +HETATM27661 H2 HOH B4965 -5.242 56.903 -5.649 1.00 0.00 H +HETATM27662 O HOH B4966 0.555 55.134 -3.558 1.00 0.00 O +HETATM27663 H1 HOH B4966 0.944 54.401 -3.080 1.00 0.00 H +HETATM27664 H2 HOH B4966 0.956 55.095 -4.426 1.00 0.00 H +HETATM27665 O HOH B4967 -18.630 51.364 -0.859 1.00 0.00 O +HETATM27666 H1 HOH B4967 -18.862 51.583 0.044 1.00 0.00 H +HETATM27667 H2 HOH B4967 -17.787 51.794 -1.000 1.00 0.00 H +HETATM27668 O HOH B4968 -9.025 47.676 0.425 1.00 0.00 O +HETATM27669 H1 HOH B4968 -8.866 46.956 -0.185 1.00 0.00 H +HETATM27670 H2 HOH B4968 -8.152 47.942 0.714 1.00 0.00 H +HETATM27671 O HOH B4969 -21.896 53.247 -1.628 1.00 0.00 O +HETATM27672 H1 HOH B4969 -21.405 53.132 -0.814 1.00 0.00 H +HETATM27673 H2 HOH B4969 -21.979 54.196 -1.725 1.00 0.00 H +HETATM27674 O HOH B4970 -20.291 50.786 -2.954 1.00 0.00 O +HETATM27675 H1 HOH B4970 -21.014 51.397 -2.817 1.00 0.00 H +HETATM27676 H2 HOH B4970 -19.685 50.966 -2.234 1.00 0.00 H +HETATM27677 O HOH B4971 -21.902 42.083 -3.659 1.00 0.00 O +HETATM27678 H1 HOH B4971 -22.451 42.821 -3.926 1.00 0.00 H +HETATM27679 H2 HOH B4971 -22.490 41.328 -3.678 1.00 0.00 H +HETATM27680 O HOH B4972 -21.352 55.904 -1.549 1.00 0.00 O +HETATM27681 H1 HOH B4972 -21.397 55.974 -0.595 1.00 0.00 H +HETATM27682 H2 HOH B4972 -21.263 56.808 -1.852 1.00 0.00 H +HETATM27683 O HOH B4973 -11.798 54.005 3.596 1.00 0.00 O +HETATM27684 H1 HOH B4973 -11.684 53.559 2.756 1.00 0.00 H +HETATM27685 H2 HOH B4973 -10.979 54.483 3.727 1.00 0.00 H +HETATM27686 O HOH B4974 -8.661 51.877 14.880 1.00 0.00 O +HETATM27687 H1 HOH B4974 -7.824 51.417 14.953 1.00 0.00 H +HETATM27688 H2 HOH B4974 -8.459 52.781 15.122 1.00 0.00 H +HETATM27689 O HOH B4975 -14.877 55.745 -9.271 1.00 0.00 O +HETATM27690 H1 HOH B4975 -14.606 55.613 -8.362 1.00 0.00 H +HETATM27691 H2 HOH B4975 -14.466 56.571 -9.526 1.00 0.00 H +HETATM27692 O HOH B4976 -16.352 40.865 0.918 1.00 0.00 O +HETATM27693 H1 HOH B4976 -16.185 41.618 0.351 1.00 0.00 H +HETATM27694 H2 HOH B4976 -15.787 41.008 1.679 1.00 0.00 H +HETATM27695 O HOH B4977 -5.381 48.161 -7.176 1.00 0.00 O +HETATM27696 H1 HOH B4977 -4.463 48.192 -6.905 1.00 0.00 H +HETATM27697 H2 HOH B4977 -5.527 47.249 -7.425 1.00 0.00 H +HETATM27698 O HOH B4978 -18.569 55.892 -8.833 1.00 0.00 O +HETATM27699 H1 HOH B4978 -17.777 55.456 -9.147 1.00 0.00 H +HETATM27700 H2 HOH B4978 -18.754 55.475 -7.991 1.00 0.00 H +HETATM27701 O HOH B4979 -8.737 51.465 -9.422 1.00 0.00 O +HETATM27702 H1 HOH B4979 -7.917 50.988 -9.299 1.00 0.00 H +HETATM27703 H2 HOH B4979 -8.908 51.873 -8.572 1.00 0.00 H +HETATM27704 O HOH B4980 -10.751 54.872 -1.889 1.00 0.00 O +HETATM27705 H1 HOH B4980 -11.536 55.184 -1.439 1.00 0.00 H +HETATM27706 H2 HOH B4980 -10.871 55.145 -2.798 1.00 0.00 H +HETATM27707 O HOH B4981 -17.637 50.223 3.767 1.00 0.00 O +HETATM27708 H1 HOH B4981 -16.701 50.026 3.729 1.00 0.00 H +HETATM27709 H2 HOH B4981 -18.041 49.412 4.076 1.00 0.00 H +HETATM27710 O HOH B4982 -10.928 40.378 -8.020 1.00 0.00 O +HETATM27711 H1 HOH B4982 -10.111 40.357 -7.523 1.00 0.00 H +HETATM27712 H2 HOH B4982 -10.654 40.324 -8.936 1.00 0.00 H +HETATM27713 O HOH B4983 -16.241 57.136 -3.461 1.00 0.00 O +HETATM27714 H1 HOH B4983 -16.260 58.054 -3.734 1.00 0.00 H +HETATM27715 H2 HOH B4983 -16.375 57.165 -2.514 1.00 0.00 H +HETATM27716 O HOH B4984 -12.511 48.685 -12.327 1.00 0.00 O +HETATM27717 H1 HOH B4984 -12.899 49.516 -12.599 1.00 0.00 H +HETATM27718 H2 HOH B4984 -11.567 48.840 -12.353 1.00 0.00 H +HETATM27719 O HOH B4985 -15.590 54.641 -2.633 1.00 0.00 O +HETATM27720 H1 HOH B4985 -16.473 54.486 -2.296 1.00 0.00 H +HETATM27721 H2 HOH B4985 -15.642 55.500 -3.053 1.00 0.00 H +HETATM27722 O HOH B4986 1.404 55.391 2.450 1.00 0.00 O +HETATM27723 H1 HOH B4986 2.223 55.266 1.971 1.00 0.00 H +HETATM27724 H2 HOH B4986 1.459 54.778 3.183 1.00 0.00 H +HETATM27725 O HOH B4987 -9.640 44.844 -6.409 1.00 0.00 O +HETATM27726 H1 HOH B4987 -9.084 44.068 -6.478 1.00 0.00 H +HETATM27727 H2 HOH B4987 -9.104 45.483 -5.939 1.00 0.00 H +HETATM27728 O HOH B4988 -9.570 55.307 3.716 1.00 0.00 O +HETATM27729 H1 HOH B4988 -9.459 56.115 3.215 1.00 0.00 H +HETATM27730 H2 HOH B4988 -8.699 55.120 4.066 1.00 0.00 H +HETATM27731 O HOH B4989 -16.644 53.066 13.623 1.00 0.00 O +HETATM27732 H1 HOH B4989 -16.872 52.549 14.396 1.00 0.00 H +HETATM27733 H2 HOH B4989 -15.946 53.649 13.920 1.00 0.00 H +HETATM27734 O HOH B4990 3.081 52.295 -0.494 1.00 0.00 O +HETATM27735 H1 HOH B4990 2.596 51.475 -0.407 1.00 0.00 H +HETATM27736 H2 HOH B4990 3.944 52.031 -0.813 1.00 0.00 H +HETATM27737 O HOH B4991 -4.568 50.767 -4.326 1.00 0.00 O +HETATM27738 H1 HOH B4991 -3.665 51.076 -4.404 1.00 0.00 H +HETATM27739 H2 HOH B4991 -5.083 51.403 -4.823 1.00 0.00 H +HETATM27740 O HOH B4992 -10.696 51.854 -4.834 1.00 0.00 O +HETATM27741 H1 HOH B4992 -11.414 52.261 -4.348 1.00 0.00 H +HETATM27742 H2 HOH B4992 -10.981 50.951 -4.971 1.00 0.00 H +HETATM27743 O HOH B4993 -19.940 39.784 -3.993 1.00 0.00 O +HETATM27744 H1 HOH B4993 -19.418 40.143 -3.276 1.00 0.00 H +HETATM27745 H2 HOH B4993 -20.664 40.402 -4.096 1.00 0.00 H +HETATM27746 O HOH B4994 -21.174 55.101 -5.150 1.00 0.00 O +HETATM27747 H1 HOH B4994 -21.772 55.228 -5.886 1.00 0.00 H +HETATM27748 H2 HOH B4994 -21.646 54.521 -4.554 1.00 0.00 H +HETATM27749 O HOH B4995 -10.880 50.062 2.276 1.00 0.00 O +HETATM27750 H1 HOH B4995 -10.254 50.776 2.396 1.00 0.00 H +HETATM27751 H2 HOH B4995 -10.361 49.349 1.901 1.00 0.00 H +HETATM27752 O HOH B4996 4.430 46.566 1.972 1.00 0.00 O +HETATM27753 H1 HOH B4996 4.223 46.154 1.134 1.00 0.00 H +HETATM27754 H2 HOH B4996 3.606 46.965 2.253 1.00 0.00 H +HETATM27755 O HOH B4997 -18.021 52.344 7.657 1.00 0.00 O +HETATM27756 H1 HOH B4997 -18.608 52.450 6.908 1.00 0.00 H +HETATM27757 H2 HOH B4997 -17.564 53.182 7.724 1.00 0.00 H +HETATM27758 O HOH B4998 -22.178 42.247 1.875 1.00 0.00 O +HETATM27759 H1 HOH B4998 -22.386 41.829 1.039 1.00 0.00 H +HETATM27760 H2 HOH B4998 -21.613 42.984 1.640 1.00 0.00 H +HETATM27761 O HOH B4999 -4.018 41.006 1.249 1.00 0.00 O +HETATM27762 H1 HOH B4999 -3.127 40.879 0.923 1.00 0.00 H +HETATM27763 H2 HOH B4999 -4.044 41.923 1.524 1.00 0.00 H +HETATM27764 O HOH B5000 -13.164 53.045 -3.514 1.00 0.00 O +HETATM27765 H1 HOH B5000 -12.879 53.000 -2.602 1.00 0.00 H +HETATM27766 H2 HOH B5000 -13.903 53.653 -3.505 1.00 0.00 H +HETATM27767 O HOH B5001 -19.083 56.411 -11.901 1.00 0.00 O +HETATM27768 H1 HOH B5001 -18.174 56.215 -11.672 1.00 0.00 H +HETATM27769 H2 HOH B5001 -19.277 55.825 -12.632 1.00 0.00 H +HETATM27770 O HOH B5002 -18.411 41.110 -2.306 1.00 0.00 O +HETATM27771 H1 HOH B5002 -17.663 41.705 -2.262 1.00 0.00 H +HETATM27772 H2 HOH B5002 -19.170 41.664 -2.122 1.00 0.00 H +HETATM27773 O HOH B5003 -10.335 49.116 -3.113 1.00 0.00 O +HETATM27774 H1 HOH B5003 -11.286 49.042 -3.195 1.00 0.00 H +HETATM27775 H2 HOH B5003 -9.995 48.333 -3.547 1.00 0.00 H +HETATM27776 O HOH B5004 -10.531 55.807 6.770 1.00 0.00 O +HETATM27777 H1 HOH B5004 -10.989 55.420 6.024 1.00 0.00 H +HETATM27778 H2 HOH B5004 -10.219 56.653 6.446 1.00 0.00 H +HETATM27779 O HOH B5005 -6.446 53.709 0.995 1.00 0.00 O +HETATM27780 H1 HOH B5005 -7.399 53.729 1.075 1.00 0.00 H +HETATM27781 H2 HOH B5005 -6.127 53.958 1.863 1.00 0.00 H +HETATM27782 O HOH B5006 -6.408 44.592 -12.811 1.00 0.00 O +HETATM27783 H1 HOH B5006 -7.320 44.860 -12.695 1.00 0.00 H +HETATM27784 H2 HOH B5006 -6.174 44.173 -11.982 1.00 0.00 H +HETATM27785 O HOH B5007 -18.290 51.570 -10.019 1.00 0.00 O +HETATM27786 H1 HOH B5007 -19.110 52.063 -10.056 1.00 0.00 H +HETATM27787 H2 HOH B5007 -17.652 52.192 -9.670 1.00 0.00 H +HETATM27788 O HOH B5008 -3.587 51.774 4.456 1.00 0.00 O +HETATM27789 H1 HOH B5008 -3.041 51.061 4.125 1.00 0.00 H +HETATM27790 H2 HOH B5008 -3.461 52.485 3.827 1.00 0.00 H +HETATM27791 O HOH B5009 -8.276 50.561 -3.563 1.00 0.00 O +HETATM27792 H1 HOH B5009 -9.065 50.172 -3.186 1.00 0.00 H +HETATM27793 H2 HOH B5009 -8.039 49.976 -4.282 1.00 0.00 H +HETATM27794 O HOH B5010 -12.492 51.755 -10.005 1.00 0.00 O +HETATM27795 H1 HOH B5010 -12.776 51.777 -9.092 1.00 0.00 H +HETATM27796 H2 HOH B5010 -12.088 50.894 -10.111 1.00 0.00 H +HETATM27797 O HOH B5011 -17.990 43.692 -6.867 1.00 0.00 O +HETATM27798 H1 HOH B5011 -17.548 43.975 -6.067 1.00 0.00 H +HETATM27799 H2 HOH B5011 -17.595 44.222 -7.560 1.00 0.00 H +HETATM27800 O HOH B5012 -6.550 50.485 11.569 1.00 0.00 O +HETATM27801 H1 HOH B5012 -7.321 50.022 11.241 1.00 0.00 H +HETATM27802 H2 HOH B5012 -5.813 50.069 11.123 1.00 0.00 H +HETATM27803 O HOH B5013 -3.379 56.631 -11.659 1.00 0.00 O +HETATM27804 H1 HOH B5013 -3.022 57.505 -11.818 1.00 0.00 H +HETATM27805 H2 HOH B5013 -3.967 56.744 -10.913 1.00 0.00 H +HETATM27806 O HOH B5014 2.781 52.901 3.385 1.00 0.00 O +HETATM27807 H1 HOH B5014 3.129 52.315 4.057 1.00 0.00 H +HETATM27808 H2 HOH B5014 2.099 52.389 2.950 1.00 0.00 H +HETATM27809 O HOH B5015 4.110 50.749 -3.504 1.00 0.00 O +HETATM27810 H1 HOH B5015 4.524 50.989 -2.675 1.00 0.00 H +HETATM27811 H2 HOH B5015 4.530 51.312 -4.154 1.00 0.00 H +HETATM27812 O HOH B5016 -17.940 49.055 -3.477 1.00 0.00 O +HETATM27813 H1 HOH B5016 -18.718 49.610 -3.534 1.00 0.00 H +HETATM27814 H2 HOH B5016 -18.179 48.257 -3.949 1.00 0.00 H +HETATM27815 O HOH B5017 -6.398 50.010 -8.805 1.00 0.00 O +HETATM27816 H1 HOH B5017 -5.808 50.754 -8.680 1.00 0.00 H +HETATM27817 H2 HOH B5017 -6.146 49.387 -8.124 1.00 0.00 H +HETATM27818 O HOH B5018 -9.808 51.146 -0.640 1.00 0.00 O +HETATM27819 H1 HOH B5018 -9.059 51.736 -0.729 1.00 0.00 H +HETATM27820 H2 HOH B5018 -9.530 50.339 -1.074 1.00 0.00 H +HETATM27821 O HOH B5019 -13.839 44.651 -2.060 1.00 0.00 O +HETATM27822 H1 HOH B5019 -13.925 45.322 -2.738 1.00 0.00 H +HETATM27823 H2 HOH B5019 -12.992 44.829 -1.652 1.00 0.00 H +HETATM27824 O HOH B5020 -16.370 53.615 -8.858 1.00 0.00 O +HETATM27825 H1 HOH B5020 -15.688 54.229 -9.129 1.00 0.00 H +HETATM27826 H2 HOH B5020 -16.446 53.742 -7.912 1.00 0.00 H +HETATM27827 O HOH B5021 -6.515 45.611 -6.825 1.00 0.00 O +HETATM27828 H1 HOH B5021 -5.598 45.426 -7.027 1.00 0.00 H +HETATM27829 H2 HOH B5021 -7.004 45.221 -7.549 1.00 0.00 H +HETATM27830 O HOH B5022 0.449 47.244 -4.535 1.00 0.00 O +HETATM27831 H1 HOH B5022 0.559 46.545 -5.180 1.00 0.00 H +HETATM27832 H2 HOH B5022 1.127 47.882 -4.755 1.00 0.00 H +HETATM27833 O HOH B5023 -14.722 51.656 -5.269 1.00 0.00 O +HETATM27834 H1 HOH B5023 -13.968 52.092 -4.872 1.00 0.00 H +HETATM27835 H2 HOH B5023 -15.094 51.128 -4.563 1.00 0.00 H +HETATM27836 O HOH B5024 -6.531 51.147 7.928 1.00 0.00 O +HETATM27837 H1 HOH B5024 -6.794 50.311 8.312 1.00 0.00 H +HETATM27838 H2 HOH B5024 -7.348 51.637 7.835 1.00 0.00 H +HETATM27839 O HOH B5025 -7.965 43.443 5.903 1.00 0.00 O +HETATM27840 H1 HOH B5025 -7.262 44.093 5.900 1.00 0.00 H +HETATM27841 H2 HOH B5025 -8.175 43.321 6.829 1.00 0.00 H +HETATM27842 O HOH B5026 -12.727 47.941 10.462 1.00 0.00 O +HETATM27843 H1 HOH B5026 -12.452 47.308 11.126 1.00 0.00 H +HETATM27844 H2 HOH B5026 -12.441 48.787 10.806 1.00 0.00 H +HETATM27845 O HOH B5027 -6.033 48.450 3.871 1.00 0.00 O +HETATM27846 H1 HOH B5027 -6.177 49.265 4.352 1.00 0.00 H +HETATM27847 H2 HOH B5027 -5.117 48.230 4.040 1.00 0.00 H +HETATM27848 O HOH B5028 -16.548 49.519 -11.243 1.00 0.00 O +HETATM27849 H1 HOH B5028 -15.673 49.209 -11.011 1.00 0.00 H +HETATM27850 H2 HOH B5028 -17.002 49.608 -10.405 1.00 0.00 H +HETATM27851 O HOH B5029 -16.905 49.368 13.344 1.00 0.00 O +HETATM27852 H1 HOH B5029 -17.293 49.965 13.984 1.00 0.00 H +HETATM27853 H2 HOH B5029 -16.503 49.942 12.693 1.00 0.00 H +HETATM27854 O HOH B5030 -10.884 48.174 4.637 1.00 0.00 O +HETATM27855 H1 HOH B5030 -11.800 48.287 4.893 1.00 0.00 H +HETATM27856 H2 HOH B5030 -10.654 48.994 4.200 1.00 0.00 H +HETATM27857 O HOH B5031 2.761 53.304 -6.569 1.00 0.00 O +HETATM27858 H1 HOH B5031 1.841 53.538 -6.691 1.00 0.00 H +HETATM27859 H2 HOH B5031 3.159 54.088 -6.191 1.00 0.00 H +HETATM27860 O HOH B5032 -18.980 49.651 8.399 1.00 0.00 O +HETATM27861 H1 HOH B5032 -19.884 49.898 8.593 1.00 0.00 H +HETATM27862 H2 HOH B5032 -18.490 50.471 8.454 1.00 0.00 H +HETATM27863 O HOH B5033 -8.673 53.460 8.364 1.00 0.00 O +HETATM27864 H1 HOH B5033 -9.443 54.026 8.308 1.00 0.00 H +HETATM27865 H2 HOH B5033 -8.627 53.208 9.286 1.00 0.00 H +HETATM27866 O HOH B5034 -18.996 45.665 -8.605 1.00 0.00 O +HETATM27867 H1 HOH B5034 -18.434 46.407 -8.828 1.00 0.00 H +HETATM27868 H2 HOH B5034 -19.245 45.818 -7.693 1.00 0.00 H +HETATM27869 O HOH B5035 -8.173 52.598 11.182 1.00 0.00 O +HETATM27870 H1 HOH B5035 -7.420 52.195 11.614 1.00 0.00 H +HETATM27871 H2 HOH B5035 -8.864 51.937 11.238 1.00 0.00 H +HETATM27872 O HOH B5036 -4.064 52.496 8.375 1.00 0.00 O +HETATM27873 H1 HOH B5036 -4.806 52.521 8.978 1.00 0.00 H +HETATM27874 H2 HOH B5036 -4.338 53.037 7.634 1.00 0.00 H +HETATM27875 O HOH B5037 -0.785 51.090 -9.804 1.00 0.00 O +HETATM27876 H1 HOH B5037 -1.677 51.436 -9.822 1.00 0.00 H +HETATM27877 H2 HOH B5037 -0.260 51.758 -10.245 1.00 0.00 H +HETATM27878 O HOH B5038 -5.955 54.585 7.581 1.00 0.00 O +HETATM27879 H1 HOH B5038 -5.532 55.006 8.330 1.00 0.00 H +HETATM27880 H2 HOH B5038 -6.847 54.406 7.879 1.00 0.00 H +HETATM27881 O HOH B5039 -9.396 54.979 10.810 1.00 0.00 O +HETATM27882 H1 HOH B5039 -8.741 55.533 10.385 1.00 0.00 H +HETATM27883 H2 HOH B5039 -8.885 54.312 11.268 1.00 0.00 H +HETATM27884 O HOH B5040 -6.649 48.829 1.386 1.00 0.00 O +HETATM27885 H1 HOH B5040 -6.164 49.654 1.388 1.00 0.00 H +HETATM27886 H2 HOH B5040 -6.609 48.525 2.293 1.00 0.00 H +HETATM27887 O HOH B5041 -7.313 44.105 -9.451 1.00 0.00 O +HETATM27888 H1 HOH B5041 -7.049 43.242 -9.132 1.00 0.00 H +HETATM27889 H2 HOH B5041 -8.039 43.927 -10.050 1.00 0.00 H +HETATM27890 O HOH B5042 -12.229 52.864 10.336 1.00 0.00 O +HETATM27891 H1 HOH B5042 -11.576 52.971 9.644 1.00 0.00 H +HETATM27892 H2 HOH B5042 -12.544 53.751 10.508 1.00 0.00 H +HETATM27893 O HOH B5043 -15.072 44.563 3.534 1.00 0.00 O +HETATM27894 H1 HOH B5043 -15.894 44.580 3.044 1.00 0.00 H +HETATM27895 H2 HOH B5043 -15.341 44.524 4.452 1.00 0.00 H +HETATM27896 O HOH B5044 -14.087 49.701 -0.547 1.00 0.00 O +HETATM27897 H1 HOH B5044 -13.531 48.929 -0.655 1.00 0.00 H +HETATM27898 H2 HOH B5044 -14.189 49.792 0.401 1.00 0.00 H +HETATM27899 O HOH B5045 -12.852 50.469 11.488 1.00 0.00 O +HETATM27900 H1 HOH B5045 -12.597 51.302 11.090 1.00 0.00 H +HETATM27901 H2 HOH B5045 -13.618 50.189 10.987 1.00 0.00 H +HETATM27902 O HOH B5046 4.459 47.086 -10.857 1.00 0.00 O +HETATM27903 H1 HOH B5046 4.498 46.792 -9.947 1.00 0.00 H +HETATM27904 H2 HOH B5046 5.168 46.611 -11.292 1.00 0.00 H +HETATM27905 O HOH B5047 -11.540 45.910 12.711 1.00 0.00 O +HETATM27906 H1 HOH B5047 -12.150 46.614 12.929 1.00 0.00 H +HETATM27907 H2 HOH B5047 -12.082 45.246 12.285 1.00 0.00 H +HETATM27908 O HOH B5048 -2.298 49.201 16.339 1.00 0.00 O +HETATM27909 H1 HOH B5048 -1.412 48.841 16.286 1.00 0.00 H +HETATM27910 H2 HOH B5048 -2.872 48.446 16.214 1.00 0.00 H +HETATM27911 O HOH B5049 -6.535 45.615 5.207 1.00 0.00 O +HETATM27912 H1 HOH B5049 -5.632 45.434 4.944 1.00 0.00 H +HETATM27913 H2 HOH B5049 -6.586 46.570 5.250 1.00 0.00 H +HETATM27914 O HOH B5050 -2.795 49.907 0.413 1.00 0.00 O +HETATM27915 H1 HOH B5050 -3.570 50.329 0.784 1.00 0.00 H +HETATM27916 H2 HOH B5050 -2.672 50.333 -0.435 1.00 0.00 H +HETATM27917 O HOH B5051 -21.329 52.687 12.464 1.00 0.00 O +HETATM27918 H1 HOH B5051 -20.837 52.539 11.657 1.00 0.00 H +HETATM27919 H2 HOH B5051 -21.640 51.818 12.719 1.00 0.00 H +HETATM27920 O HOH B5052 -18.708 47.989 5.107 1.00 0.00 O +HETATM27921 H1 HOH B5052 -18.109 47.693 5.793 1.00 0.00 H +HETATM27922 H2 HOH B5052 -19.183 47.200 4.847 1.00 0.00 H +HETATM27923 O HOH B5053 -18.461 46.078 10.031 1.00 0.00 O +HETATM27924 H1 HOH B5053 -18.508 45.122 10.016 1.00 0.00 H +HETATM27925 H2 HOH B5053 -19.114 46.361 9.392 1.00 0.00 H +HETATM27926 O HOH B5054 -20.817 52.596 -9.870 1.00 0.00 O +HETATM27927 H1 HOH B5054 -21.650 52.228 -9.573 1.00 0.00 H +HETATM27928 H2 HOH B5054 -20.910 53.539 -9.734 1.00 0.00 H +HETATM27929 O HOH B5055 -12.292 42.102 12.510 1.00 0.00 O +HETATM27930 H1 HOH B5055 -12.477 42.156 13.447 1.00 0.00 H +HETATM27931 H2 HOH B5055 -12.697 42.886 12.139 1.00 0.00 H +HETATM27932 O HOH B5056 -20.899 49.417 14.002 1.00 0.00 O +HETATM27933 H1 HOH B5056 -20.663 48.531 13.728 1.00 0.00 H +HETATM27934 H2 HOH B5056 -20.274 49.629 14.695 1.00 0.00 H +HETATM27935 O HOH B5057 -4.256 43.651 1.882 1.00 0.00 O +HETATM27936 H1 HOH B5057 -3.764 44.315 1.399 1.00 0.00 H +HETATM27937 H2 HOH B5057 -5.108 43.620 1.447 1.00 0.00 H +HETATM27938 O HOH B5058 -14.082 56.736 13.091 1.00 0.00 O +HETATM27939 H1 HOH B5058 -13.759 56.198 12.367 1.00 0.00 H +HETATM27940 H2 HOH B5058 -13.837 57.630 12.853 1.00 0.00 H +HETATM27941 O HOH B5059 -18.676 46.375 14.820 1.00 0.00 O +HETATM27942 H1 HOH B5059 -18.099 46.598 14.090 1.00 0.00 H +HETATM27943 H2 HOH B5059 -18.142 46.521 15.601 1.00 0.00 H +HETATM27944 O HOH B5060 -15.349 49.914 10.258 1.00 0.00 O +HETATM27945 H1 HOH B5060 -16.007 50.507 10.621 1.00 0.00 H +HETATM27946 H2 HOH B5060 -15.835 49.118 10.042 1.00 0.00 H +HETATM27947 O HOH B5061 -21.736 49.002 -0.490 1.00 0.00 O +HETATM27948 H1 HOH B5061 -22.247 49.623 0.028 1.00 0.00 H +HETATM27949 H2 HOH B5061 -22.388 48.421 -0.880 1.00 0.00 H +HETATM27950 O HOH B5062 -14.252 41.577 -9.733 1.00 0.00 O +HETATM27951 H1 HOH B5062 -14.802 41.648 -10.514 1.00 0.00 H +HETATM27952 H2 HOH B5062 -13.398 41.908 -10.011 1.00 0.00 H +HETATM27953 O HOH B5063 -17.217 46.954 12.396 1.00 0.00 O +HETATM27954 H1 HOH B5063 -17.698 46.840 11.577 1.00 0.00 H +HETATM27955 H2 HOH B5063 -17.098 47.900 12.475 1.00 0.00 H +HETATM27956 O HOH B5064 -10.061 50.634 11.855 1.00 0.00 O +HETATM27957 H1 HOH B5064 -10.899 50.500 11.413 1.00 0.00 H +HETATM27958 H2 HOH B5064 -9.762 49.752 12.075 1.00 0.00 H +HETATM27959 O HOH B5065 0.396 45.884 4.001 1.00 0.00 O +HETATM27960 H1 HOH B5065 -0.543 45.844 3.819 1.00 0.00 H +HETATM27961 H2 HOH B5065 0.810 45.555 3.203 1.00 0.00 H +HETATM27962 O HOH B5066 -19.215 51.283 1.973 1.00 0.00 O +HETATM27963 H1 HOH B5066 -19.979 50.863 2.367 1.00 0.00 H +HETATM27964 H2 HOH B5066 -18.465 50.837 2.368 1.00 0.00 H +HETATM27965 O HOH B5067 -12.949 41.228 9.219 1.00 0.00 O +HETATM27966 H1 HOH B5067 -12.574 41.109 10.092 1.00 0.00 H +HETATM27967 H2 HOH B5067 -12.199 41.434 8.661 1.00 0.00 H +HETATM27968 O HOH B5068 -19.998 41.849 9.447 1.00 0.00 O +HETATM27969 H1 HOH B5068 -19.327 42.401 9.850 1.00 0.00 H +HETATM27970 H2 HOH B5068 -20.618 42.468 9.063 1.00 0.00 H +HETATM27971 O HOH B5069 -16.570 56.358 -6.081 1.00 0.00 O +HETATM27972 H1 HOH B5069 -16.757 55.428 -5.956 1.00 0.00 H +HETATM27973 H2 HOH B5069 -16.539 56.719 -5.195 1.00 0.00 H +HETATM27974 O HOH B5070 -14.826 54.659 14.846 1.00 0.00 O +HETATM27975 H1 HOH B5070 -14.403 55.424 14.455 1.00 0.00 H +HETATM27976 H2 HOH B5070 -15.312 55.009 15.593 1.00 0.00 H +HETATM27977 O HOH B5071 -22.597 40.440 15.791 1.00 0.00 O +HETATM27978 H1 HOH B5071 -21.797 40.886 16.069 1.00 0.00 H +HETATM27979 H2 HOH B5071 -23.264 41.127 15.783 1.00 0.00 H +HETATM27980 O HOH B5072 -11.641 52.028 5.813 1.00 0.00 O +HETATM27981 H1 HOH B5072 -12.143 51.238 5.616 1.00 0.00 H +HETATM27982 H2 HOH B5072 -11.720 52.565 5.024 1.00 0.00 H +HETATM27983 O HOH B5073 -13.560 44.324 11.561 1.00 0.00 O +HETATM27984 H1 HOH B5073 -14.459 44.387 11.884 1.00 0.00 H +HETATM27985 H2 HOH B5073 -13.650 44.278 10.609 1.00 0.00 H +HETATM27986 O HOH B5074 -16.213 51.222 16.372 1.00 0.00 O +HETATM27987 H1 HOH B5074 -15.265 51.352 16.380 1.00 0.00 H +HETATM27988 H2 HOH B5074 -16.382 50.636 17.110 1.00 0.00 H +HETATM27989 O HOH B5075 -16.961 48.061 9.394 1.00 0.00 O +HETATM27990 H1 HOH B5075 -17.368 47.203 9.512 1.00 0.00 H +HETATM27991 H2 HOH B5075 -17.474 48.477 8.701 1.00 0.00 H +HETATM27992 O HOH B5076 -18.413 42.300 16.507 1.00 0.00 O +HETATM27993 H1 HOH B5076 -18.969 42.228 17.282 1.00 0.00 H +HETATM27994 H2 HOH B5076 -18.897 41.842 15.820 1.00 0.00 H +HETATM27995 O HOH B5077 4.562 39.719 14.223 1.00 0.00 O +HETATM27996 H1 HOH B5077 4.932 40.463 14.698 1.00 0.00 H +HETATM27997 H2 HOH B5077 5.087 39.658 13.425 1.00 0.00 H +HETATM27998 O HOH B5078 -5.545 43.345 9.205 1.00 0.00 O +HETATM27999 H1 HOH B5078 -5.513 42.431 9.489 1.00 0.00 H +HETATM28000 H2 HOH B5078 -5.035 43.362 8.395 1.00 0.00 H +HETATM28001 O HOH B5079 -11.338 54.216 -9.904 1.00 0.00 O +HETATM28002 H1 HOH B5079 -10.942 54.491 -10.730 1.00 0.00 H +HETATM28003 H2 HOH B5079 -11.770 53.387 -10.109 1.00 0.00 H +HETATM28004 O HOH B5080 -9.714 41.458 11.183 1.00 0.00 O +HETATM28005 H1 HOH B5080 -9.073 41.365 11.888 1.00 0.00 H +HETATM28006 H2 HOH B5080 -10.481 41.844 11.606 1.00 0.00 H +HETATM28007 O HOH B5081 -15.152 50.646 7.656 1.00 0.00 O +HETATM28008 H1 HOH B5081 -16.076 50.803 7.462 1.00 0.00 H +HETATM28009 H2 HOH B5081 -15.144 50.358 8.569 1.00 0.00 H +HETATM28010 O HOH B5082 -16.183 56.967 10.445 1.00 0.00 O +HETATM28011 H1 HOH B5082 -15.303 56.882 10.811 1.00 0.00 H +HETATM28012 H2 HOH B5082 -16.397 57.895 10.546 1.00 0.00 H +HETATM28013 O HOH B5083 -17.161 47.820 -7.759 1.00 0.00 O +HETATM28014 H1 HOH B5083 -17.730 48.572 -7.594 1.00 0.00 H +HETATM28015 H2 HOH B5083 -16.403 47.963 -7.193 1.00 0.00 H +HETATM28016 O HOH B5084 5.744 47.979 -1.723 1.00 0.00 O +HETATM28017 H1 HOH B5084 5.821 47.065 -1.998 1.00 0.00 H +HETATM28018 H2 HOH B5084 4.922 48.278 -2.111 1.00 0.00 H +HETATM28019 O HOH B5085 -3.307 49.454 -11.131 1.00 0.00 O +HETATM28020 H1 HOH B5085 -2.839 48.831 -10.576 1.00 0.00 H +HETATM28021 H2 HOH B5085 -2.827 49.445 -11.960 1.00 0.00 H +HETATM28022 O HOH B5086 -17.463 44.384 2.326 1.00 0.00 O +HETATM28023 H1 HOH B5086 -17.945 44.936 1.711 1.00 0.00 H +HETATM28024 H2 HOH B5086 -18.090 44.199 3.025 1.00 0.00 H +HETATM28025 O HOH B5087 -9.121 48.093 12.188 1.00 0.00 O +HETATM28026 H1 HOH B5087 -9.835 47.460 12.259 1.00 0.00 H +HETATM28027 H2 HOH B5087 -8.650 48.018 13.018 1.00 0.00 H +HETATM28028 O HOH B5088 -8.220 56.649 -6.232 1.00 0.00 O +HETATM28029 H1 HOH B5088 -8.925 56.355 -6.810 1.00 0.00 H +HETATM28030 H2 HOH B5088 -8.662 56.891 -5.418 1.00 0.00 H +HETATM28031 O HOH B5089 -22.755 49.475 12.061 1.00 0.00 O +HETATM28032 H1 HOH B5089 -22.046 49.351 12.692 1.00 0.00 H +HETATM28033 H2 HOH B5089 -22.319 49.782 11.267 1.00 0.00 H +HETATM28034 O HOH B5090 -8.929 39.975 0.084 1.00 0.00 O +HETATM28035 H1 HOH B5090 -8.264 39.325 0.313 1.00 0.00 H +HETATM28036 H2 HOH B5090 -8.784 40.694 0.698 1.00 0.00 H +HETATM28037 O HOH B5091 -19.257 43.820 13.728 1.00 0.00 O +HETATM28038 H1 HOH B5091 -20.185 43.955 13.537 1.00 0.00 H +HETATM28039 H2 HOH B5091 -19.023 44.544 14.308 1.00 0.00 H +HETATM28040 O HOH B5092 -19.804 52.575 10.200 1.00 0.00 O +HETATM28041 H1 HOH B5092 -19.845 53.521 10.342 1.00 0.00 H +HETATM28042 H2 HOH B5092 -19.488 52.482 9.301 1.00 0.00 H +HETATM28043 O HOH B5093 -2.830 42.093 11.161 1.00 0.00 O +HETATM28044 H1 HOH B5093 -3.177 41.930 10.284 1.00 0.00 H +HETATM28045 H2 HOH B5093 -2.929 41.258 11.618 1.00 0.00 H +HETATM28046 O HOH B5094 -9.056 51.869 3.189 1.00 0.00 O +HETATM28047 H1 HOH B5094 -9.437 52.627 3.633 1.00 0.00 H +HETATM28048 H2 HOH B5094 -8.199 51.756 3.600 1.00 0.00 H +HETATM28049 O HOH B5095 -17.161 51.629 11.249 1.00 0.00 O +HETATM28050 H1 HOH B5095 -18.002 51.950 10.921 1.00 0.00 H +HETATM28051 H2 HOH B5095 -16.812 52.355 11.765 1.00 0.00 H +HETATM28052 O HOH B5096 -24.205 48.622 7.226 1.00 0.00 O +HETATM28053 H1 HOH B5096 -24.489 47.819 7.662 1.00 0.00 H +HETATM28054 H2 HOH B5096 -24.391 49.317 7.857 1.00 0.00 H +HETATM28055 O HOH B5097 -13.007 49.744 5.610 1.00 0.00 O +HETATM28056 H1 HOH B5097 -13.621 49.086 5.285 1.00 0.00 H +HETATM28057 H2 HOH B5097 -13.159 49.769 6.555 1.00 0.00 H +HETATM28058 O HOH B5098 -13.595 49.781 2.210 1.00 0.00 O +HETATM28059 H1 HOH B5098 -12.662 49.974 2.116 1.00 0.00 H +HETATM28060 H2 HOH B5098 -13.625 49.003 2.766 1.00 0.00 H +HETATM28061 O HOH B5099 -20.815 47.005 12.899 1.00 0.00 O +HETATM28062 H1 HOH B5099 -20.015 46.486 12.983 1.00 0.00 H +HETATM28063 H2 HOH B5099 -20.961 47.069 11.955 1.00 0.00 H +HETATM28064 O HOH B5100 -4.544 55.563 -0.058 1.00 0.00 O +HETATM28065 H1 HOH B5100 -3.785 55.515 0.523 1.00 0.00 H +HETATM28066 H2 HOH B5100 -5.078 54.805 0.181 1.00 0.00 H +HETATM28067 O HOH B5101 -23.381 53.994 16.494 1.00 0.00 O +HETATM28068 H1 HOH B5101 -22.833 54.758 16.312 1.00 0.00 H +HETATM28069 H2 HOH B5101 -23.423 53.951 17.449 1.00 0.00 H +HETATM28070 O HOH B5102 -13.026 53.008 15.739 1.00 0.00 O +HETATM28071 H1 HOH B5102 -13.666 53.555 15.284 1.00 0.00 H +HETATM28072 H2 HOH B5102 -12.468 52.661 15.043 1.00 0.00 H +HETATM28073 O HOH B5103 4.061 41.131 4.627 1.00 0.00 O +HETATM28074 H1 HOH B5103 4.004 40.207 4.871 1.00 0.00 H +HETATM28075 H2 HOH B5103 4.007 41.602 5.459 1.00 0.00 H +HETATM28076 O HOH B5104 -7.409 56.428 9.485 1.00 0.00 O +HETATM28077 H1 HOH B5104 -7.565 57.351 9.686 1.00 0.00 H +HETATM28078 H2 HOH B5104 -6.509 56.402 9.161 1.00 0.00 H +HETATM28079 O HOH B5105 2.558 51.722 -11.284 1.00 0.00 O +HETATM28080 H1 HOH B5105 2.549 52.297 -10.518 1.00 0.00 H +HETATM28081 H2 HOH B5105 3.262 51.098 -11.109 1.00 0.00 H +HETATM28082 O HOH B5106 -8.538 43.125 -11.652 1.00 0.00 O +HETATM28083 H1 HOH B5106 -7.979 42.349 -11.690 1.00 0.00 H +HETATM28084 H2 HOH B5106 -8.883 43.216 -12.540 1.00 0.00 H +HETATM28085 O HOH B5107 -23.497 43.232 10.815 1.00 0.00 O +HETATM28086 H1 HOH B5107 -23.816 42.355 10.604 1.00 0.00 H +HETATM28087 H2 HOH B5107 -22.734 43.353 10.249 1.00 0.00 H +HETATM28088 O HOH B5108 -13.853 46.992 2.782 1.00 0.00 O +HETATM28089 H1 HOH B5108 -13.828 46.138 3.214 1.00 0.00 H +HETATM28090 H2 HOH B5108 -14.231 46.814 1.921 1.00 0.00 H +HETATM28091 O HOH B5109 -8.814 44.003 12.970 1.00 0.00 O +HETATM28092 H1 HOH B5109 -9.509 44.661 12.981 1.00 0.00 H +HETATM28093 H2 HOH B5109 -8.581 43.915 12.046 1.00 0.00 H +HETATM28094 O HOH B5110 -14.994 47.898 15.112 1.00 0.00 O +HETATM28095 H1 HOH B5110 -15.570 47.991 14.353 1.00 0.00 H +HETATM28096 H2 HOH B5110 -14.185 48.340 14.855 1.00 0.00 H +HETATM28097 O HOH B5111 -16.425 46.911 6.591 1.00 0.00 O +HETATM28098 H1 HOH B5111 -16.448 45.955 6.564 1.00 0.00 H +HETATM28099 H2 HOH B5111 -15.585 47.120 7.001 1.00 0.00 H +HETATM28100 O HOH B5112 -23.250 45.868 -3.504 1.00 0.00 O +HETATM28101 H1 HOH B5112 -23.723 46.135 -4.292 1.00 0.00 H +HETATM28102 H2 HOH B5112 -22.451 46.395 -3.513 1.00 0.00 H +HETATM28103 O HOH B5113 -10.405 55.346 -7.354 1.00 0.00 O +HETATM28104 H1 HOH B5113 -10.254 54.408 -7.468 1.00 0.00 H +HETATM28105 H2 HOH B5113 -10.989 55.584 -8.074 1.00 0.00 H +HETATM28106 O HOH B5114 -22.204 44.491 -1.055 1.00 0.00 O +HETATM28107 H1 HOH B5114 -22.680 44.832 -1.812 1.00 0.00 H +HETATM28108 H2 HOH B5114 -22.528 45.005 -0.316 1.00 0.00 H +HETATM28109 O HOH B5115 -10.512 46.553 -10.675 1.00 0.00 O +HETATM28110 H1 HOH B5115 -11.304 47.016 -10.951 1.00 0.00 H +HETATM28111 H2 HOH B5115 -10.821 45.908 -10.039 1.00 0.00 H +HETATM28112 O HOH B5116 -11.281 44.940 -8.481 1.00 0.00 O +HETATM28113 H1 HOH B5116 -10.689 44.931 -7.729 1.00 0.00 H +HETATM28114 H2 HOH B5116 -11.974 44.322 -8.248 1.00 0.00 H +HETATM28115 O HOH B5117 -15.205 45.252 -7.397 1.00 0.00 O +HETATM28116 H1 HOH B5117 -15.521 45.485 -8.270 1.00 0.00 H +HETATM28117 H2 HOH B5117 -14.953 44.332 -7.470 1.00 0.00 H +HETATM28118 O HOH B5118 -21.125 55.298 -9.935 1.00 0.00 O +HETATM28119 H1 HOH B5118 -20.736 55.956 -10.511 1.00 0.00 H +HETATM28120 H2 HOH B5118 -20.572 55.306 -9.154 1.00 0.00 H +HETATM28121 O HOH B5119 -14.208 54.150 4.788 1.00 0.00 O +HETATM28122 H1 HOH B5119 -14.666 53.313 4.708 1.00 0.00 H +HETATM28123 H2 HOH B5119 -13.435 54.055 4.232 1.00 0.00 H +HETATM28124 O HOH B5120 -11.516 41.866 -3.537 1.00 0.00 O +HETATM28125 H1 HOH B5120 -10.738 41.370 -3.281 1.00 0.00 H +HETATM28126 H2 HOH B5120 -11.733 42.388 -2.765 1.00 0.00 H +HETATM28127 O HOH B5121 -23.757 54.557 -10.712 1.00 0.00 O +HETATM28128 H1 HOH B5121 -24.386 55.268 -10.593 1.00 0.00 H +HETATM28129 H2 HOH B5121 -22.906 54.957 -10.535 1.00 0.00 H +HETATM28130 O HOH B5122 -16.694 55.451 5.082 1.00 0.00 O +HETATM28131 H1 HOH B5122 -16.991 55.420 5.991 1.00 0.00 H +HETATM28132 H2 HOH B5122 -15.917 54.892 5.063 1.00 0.00 H +HETATM28133 O HOH B5123 -4.286 42.846 -11.727 1.00 0.00 O +HETATM28134 H1 HOH B5123 -3.939 42.162 -12.300 1.00 0.00 H +HETATM28135 H2 HOH B5123 -5.147 42.522 -11.462 1.00 0.00 H +HETATM28136 O HOH B5124 3.805 42.236 7.006 1.00 0.00 O +HETATM28137 H1 HOH B5124 3.003 42.023 7.484 1.00 0.00 H +HETATM28138 H2 HOH B5124 4.057 43.100 7.331 1.00 0.00 H +HETATM28139 O HOH B5125 -23.380 39.809 12.592 1.00 0.00 O +HETATM28140 H1 HOH B5125 -22.595 39.880 12.049 1.00 0.00 H +HETATM28141 H2 HOH B5125 -23.130 40.203 13.428 1.00 0.00 H +HETATM28142 O HOH B5126 -23.590 56.501 2.772 1.00 0.00 O +HETATM28143 H1 HOH B5126 -24.194 56.067 3.375 1.00 0.00 H +HETATM28144 H2 HOH B5126 -24.065 57.276 2.473 1.00 0.00 H +HETATM28145 O HOH B5127 -13.939 41.258 2.577 1.00 0.00 O +HETATM28146 H1 HOH B5127 -13.773 41.286 3.520 1.00 0.00 H +HETATM28147 H2 HOH B5127 -13.664 42.118 2.260 1.00 0.00 H +HETATM28148 O HOH B5128 1.966 48.335 1.562 1.00 0.00 O +HETATM28149 H1 HOH B5128 1.560 49.202 1.582 1.00 0.00 H +HETATM28150 H2 HOH B5128 1.228 47.725 1.555 1.00 0.00 H +HETATM28151 O HOH B5129 -10.728 40.257 -11.298 1.00 0.00 O +HETATM28152 H1 HOH B5129 -11.509 40.034 -11.804 1.00 0.00 H +HETATM28153 H2 HOH B5129 -10.723 41.214 -11.272 1.00 0.00 H +HETATM28154 O HOH B5130 -21.198 40.397 -8.571 1.00 0.00 O +HETATM28155 H1 HOH B5130 -20.243 40.464 -8.577 1.00 0.00 H +HETATM28156 H2 HOH B5130 -21.494 41.222 -8.187 1.00 0.00 H +HETATM28157 O HOH B5131 -14.566 55.690 8.649 1.00 0.00 O +HETATM28158 H1 HOH B5131 -15.476 55.965 8.757 1.00 0.00 H +HETATM28159 H2 HOH B5131 -14.623 54.781 8.355 1.00 0.00 H +HETATM28160 O HOH B5132 -11.421 41.119 -0.610 1.00 0.00 O +HETATM28161 H1 HOH B5132 -10.798 40.419 -0.413 1.00 0.00 H +HETATM28162 H2 HOH B5132 -12.265 40.778 -0.315 1.00 0.00 H +HETATM28163 O HOH B5133 -17.172 41.999 6.652 1.00 0.00 O +HETATM28164 H1 HOH B5133 -16.620 41.233 6.495 1.00 0.00 H +HETATM28165 H2 HOH B5133 -17.923 41.658 7.139 1.00 0.00 H +HETATM28166 O HOH B5134 -7.706 52.097 -11.948 1.00 0.00 O +HETATM28167 H1 HOH B5134 -8.228 52.852 -12.221 1.00 0.00 H +HETATM28168 H2 HOH B5134 -8.140 51.779 -11.156 1.00 0.00 H +HETATM28169 O HOH B5135 -12.928 55.678 10.799 1.00 0.00 O +HETATM28170 H1 HOH B5135 -12.284 56.203 10.323 1.00 0.00 H +HETATM28171 H2 HOH B5135 -13.586 55.452 10.142 1.00 0.00 H +HETATM28172 O HOH B5136 -9.871 52.666 -7.273 1.00 0.00 O +HETATM28173 H1 HOH B5136 -9.999 52.488 -6.341 1.00 0.00 H +HETATM28174 H2 HOH B5136 -10.754 52.655 -7.643 1.00 0.00 H +HETATM28175 O HOH B5137 -5.346 54.512 -7.539 1.00 0.00 O +HETATM28176 H1 HOH B5137 -5.193 55.355 -7.113 1.00 0.00 H +HETATM28177 H2 HOH B5137 -5.550 53.914 -6.820 1.00 0.00 H +HETATM28178 O HOH B5138 2.981 40.124 -0.312 1.00 0.00 O +HETATM28179 H1 HOH B5138 3.138 39.487 0.385 1.00 0.00 H +HETATM28180 H2 HOH B5138 3.565 40.854 -0.106 1.00 0.00 H +HETATM28181 O HOH B5139 0.848 54.680 -11.792 1.00 0.00 O +HETATM28182 H1 HOH B5139 0.946 53.900 -12.339 1.00 0.00 H +HETATM28183 H2 HOH B5139 0.065 55.115 -12.133 1.00 0.00 H +HETATM28184 O HOH B5140 -16.014 43.992 -11.285 1.00 0.00 O +HETATM28185 H1 HOH B5140 -15.923 44.635 -10.582 1.00 0.00 H +HETATM28186 H2 HOH B5140 -16.835 43.538 -11.091 1.00 0.00 H +HETATM28187 O HOH B5141 -2.006 54.444 -4.457 1.00 0.00 O +HETATM28188 H1 HOH B5141 -2.632 54.480 -3.734 1.00 0.00 H +HETATM28189 H2 HOH B5141 -1.234 54.906 -4.129 1.00 0.00 H +HETATM28190 O HOH B5142 -20.931 45.995 -11.240 1.00 0.00 O +HETATM28191 H1 HOH B5142 -20.369 46.662 -11.635 1.00 0.00 H +HETATM28192 H2 HOH B5142 -20.396 45.613 -10.544 1.00 0.00 H +HETATM28193 O HOH B5143 -6.113 52.412 -5.709 1.00 0.00 O +HETATM28194 H1 HOH B5143 -6.665 51.784 -6.175 1.00 0.00 H +HETATM28195 H2 HOH B5143 -6.713 52.864 -5.116 1.00 0.00 H +HETATM28196 O HOH B5144 -24.235 43.373 -7.308 1.00 0.00 O +HETATM28197 H1 HOH B5144 -24.380 42.459 -7.550 1.00 0.00 H +HETATM28198 H2 HOH B5144 -24.299 43.381 -6.353 1.00 0.00 H +HETATM28199 O HOH B5145 -4.468 40.105 13.170 1.00 0.00 O +HETATM28200 H1 HOH B5145 -5.065 39.867 13.879 1.00 0.00 H +HETATM28201 H2 HOH B5145 -4.076 40.931 13.453 1.00 0.00 H +HETATM28202 O HOH B5146 -15.676 44.750 13.074 1.00 0.00 O +HETATM28203 H1 HOH B5146 -15.806 44.649 14.017 1.00 0.00 H +HETATM28204 H2 HOH B5146 -16.405 45.301 12.788 1.00 0.00 H +HETATM28205 O HOH B5147 -19.317 40.814 14.472 1.00 0.00 O +HETATM28206 H1 HOH B5147 -19.135 41.623 13.995 1.00 0.00 H +HETATM28207 H2 HOH B5147 -19.448 40.157 13.788 1.00 0.00 H +HETATM28208 O HOH B5148 -17.377 55.809 7.589 1.00 0.00 O +HETATM28209 H1 HOH B5148 -17.951 55.551 8.311 1.00 0.00 H +HETATM28210 H2 HOH B5148 -17.378 56.766 7.613 1.00 0.00 H +HETATM28211 O HOH B5149 -10.834 56.811 9.201 1.00 0.00 O +HETATM28212 H1 HOH B5149 -10.271 56.201 9.678 1.00 0.00 H +HETATM28213 H2 HOH B5149 -10.943 56.412 8.338 1.00 0.00 H +HETATM28214 O HOH B5150 -15.912 42.368 11.784 1.00 0.00 O +HETATM28215 H1 HOH B5150 -16.280 41.626 12.263 1.00 0.00 H +HETATM28216 H2 HOH B5150 -15.903 43.083 12.420 1.00 0.00 H +HETATM28217 O HOH B5151 0.149 56.815 9.244 1.00 0.00 O +HETATM28218 H1 HOH B5151 0.749 56.121 9.517 1.00 0.00 H +HETATM28219 H2 HOH B5151 -0.679 56.601 9.673 1.00 0.00 H +HETATM28220 O HOH B5152 2.399 43.479 9.582 1.00 0.00 O +HETATM28221 H1 HOH B5152 2.401 42.651 10.062 1.00 0.00 H +HETATM28222 H2 HOH B5152 2.983 44.048 10.082 1.00 0.00 H +HETATM28223 O HOH B5153 -18.886 56.842 12.314 1.00 0.00 O +HETATM28224 H1 HOH B5153 -18.995 55.935 12.602 1.00 0.00 H +HETATM28225 H2 HOH B5153 -18.028 57.099 12.652 1.00 0.00 H +HETATM28226 O HOH B5154 -14.453 43.368 8.679 1.00 0.00 O +HETATM28227 H1 HOH B5154 -15.257 43.275 9.190 1.00 0.00 H +HETATM28228 H2 HOH B5154 -13.863 42.704 9.035 1.00 0.00 H +HETATM28229 O HOH B5155 -15.888 52.471 -0.370 1.00 0.00 O +HETATM28230 H1 HOH B5155 -15.614 53.025 -1.100 1.00 0.00 H +HETATM28231 H2 HOH B5155 -15.123 51.927 -0.181 1.00 0.00 H +HETATM28232 O HOH B5156 -13.527 42.005 14.984 1.00 0.00 O +HETATM28233 H1 HOH B5156 -14.407 41.806 14.664 1.00 0.00 H +HETATM28234 H2 HOH B5156 -13.651 42.224 15.907 1.00 0.00 H +HETATM28235 O HOH B5157 -8.493 41.918 8.554 1.00 0.00 O +HETATM28236 H1 HOH B5157 -8.857 41.770 9.427 1.00 0.00 H +HETATM28237 H2 HOH B5157 -7.589 41.610 8.616 1.00 0.00 H +HETATM28238 O HOH B5158 -9.837 43.171 15.592 1.00 0.00 O +HETATM28239 H1 HOH B5158 -10.200 42.302 15.416 1.00 0.00 H +HETATM28240 H2 HOH B5158 -9.318 43.375 14.814 1.00 0.00 H +HETATM28241 O HOH B5159 -7.270 55.539 12.762 1.00 0.00 O +HETATM28242 H1 HOH B5159 -6.597 56.219 12.720 1.00 0.00 H +HETATM28243 H2 HOH B5159 -8.078 56.013 12.957 1.00 0.00 H +HETATM28244 O HOH B5160 -11.307 41.368 6.855 1.00 0.00 O +HETATM28245 H1 HOH B5160 -10.407 41.418 7.178 1.00 0.00 H +HETATM28246 H2 HOH B5160 -11.432 40.445 6.635 1.00 0.00 H +HETATM28247 O HOH B5161 -16.119 41.081 14.998 1.00 0.00 O +HETATM28248 H1 HOH B5161 -16.776 41.222 15.680 1.00 0.00 H +HETATM28249 H2 HOH B5161 -16.183 40.147 14.794 1.00 0.00 H +HETATM28250 O HOH B5162 -5.885 47.842 -11.538 1.00 0.00 O +HETATM28251 H1 HOH B5162 -5.172 48.196 -11.007 1.00 0.00 H +HETATM28252 H2 HOH B5162 -6.321 48.614 -11.900 1.00 0.00 H +HETATM28253 O HOH B5163 -9.240 57.075 13.251 1.00 0.00 O +HETATM28254 H1 HOH B5163 -9.131 57.506 14.099 1.00 0.00 H +HETATM28255 H2 HOH B5163 -9.827 56.341 13.429 1.00 0.00 H +HETATM28256 O HOH B5164 0.722 42.827 12.259 1.00 0.00 O +HETATM28257 H1 HOH B5164 0.388 42.508 11.421 1.00 0.00 H +HETATM28258 H2 HOH B5164 1.265 42.111 12.589 1.00 0.00 H +HETATM28259 O HOH B5165 -15.286 40.990 -11.970 1.00 0.00 O +HETATM28260 H1 HOH B5165 -15.970 40.320 -11.994 1.00 0.00 H +HETATM28261 H2 HOH B5165 -15.699 41.768 -12.343 1.00 0.00 H +HETATM28262 O HOH B5166 -11.539 56.675 0.720 1.00 0.00 O +HETATM28263 H1 HOH B5166 -11.907 55.795 0.792 1.00 0.00 H +HETATM28264 H2 HOH B5166 -12.178 57.160 0.197 1.00 0.00 H +HETATM28265 O HOH B5167 -11.250 55.049 13.214 1.00 0.00 O +HETATM28266 H1 HOH B5167 -11.372 54.100 13.191 1.00 0.00 H +HETATM28267 H2 HOH B5167 -11.169 55.302 12.294 1.00 0.00 H +HETATM28268 O HOH B5168 -18.870 39.990 7.752 1.00 0.00 O +HETATM28269 H1 HOH B5168 -19.220 40.617 8.385 1.00 0.00 H +HETATM28270 H2 HOH B5168 -19.008 39.135 8.161 1.00 0.00 H +HETATM28271 O HOH B5169 -9.701 47.610 -7.790 1.00 0.00 O +HETATM28272 H1 HOH B5169 -9.009 47.489 -8.440 1.00 0.00 H +HETATM28273 H2 HOH B5169 -9.972 46.721 -7.561 1.00 0.00 H +HETATM28274 O HOH B5170 -12.129 46.160 -5.268 1.00 0.00 O +HETATM28275 H1 HOH B5170 -11.308 45.733 -5.511 1.00 0.00 H +HETATM28276 H2 HOH B5170 -12.795 45.716 -5.793 1.00 0.00 H +HETATM28277 O HOH B5171 -13.598 46.025 16.821 1.00 0.00 O +HETATM28278 H1 HOH B5171 -13.251 46.703 17.400 1.00 0.00 H +HETATM28279 H2 HOH B5171 -14.218 46.486 16.255 1.00 0.00 H +HETATM28280 O HOH B5172 0.589 54.931 -6.730 1.00 0.00 O +HETATM28281 H1 HOH B5172 -0.300 55.158 -7.004 1.00 0.00 H +HETATM28282 H2 HOH B5172 1.120 55.684 -6.988 1.00 0.00 H +HETATM28283 O HOH B5173 -4.995 47.360 -0.353 1.00 0.00 O +HETATM28284 H1 HOH B5173 -4.808 47.793 -1.186 1.00 0.00 H +HETATM28285 H2 HOH B5173 -5.392 48.042 0.189 1.00 0.00 H +HETATM28286 O HOH B5174 5.567 52.747 7.012 1.00 0.00 O +HETATM28287 H1 HOH B5174 4.869 53.363 6.788 1.00 0.00 H +HETATM28288 H2 HOH B5174 5.177 51.884 6.873 1.00 0.00 H +HETATM28289 O HOH B5175 -0.935 47.914 1.455 1.00 0.00 O +HETATM28290 H1 HOH B5175 -1.309 48.282 0.654 1.00 0.00 H +HETATM28291 H2 HOH B5175 -1.301 47.031 1.507 1.00 0.00 H +HETATM28292 O HOH B5176 3.107 43.808 -2.492 1.00 0.00 O +HETATM28293 H1 HOH B5176 2.965 44.108 -3.389 1.00 0.00 H +HETATM28294 H2 HOH B5176 3.342 42.884 -2.581 1.00 0.00 H +HETATM28295 O HOH B5177 -0.530 47.725 -2.012 1.00 0.00 O +HETATM28296 H1 HOH B5177 -1.107 48.299 -2.515 1.00 0.00 H +HETATM28297 H2 HOH B5177 0.131 47.438 -2.642 1.00 0.00 H +HETATM28298 O HOH B5178 -0.232 41.164 -2.203 1.00 0.00 O +HETATM28299 H1 HOH B5178 -1.148 41.283 -1.953 1.00 0.00 H +HETATM28300 H2 HOH B5178 -0.262 40.556 -2.941 1.00 0.00 H +HETATM28301 O HOH B5179 -24.311 46.542 4.438 1.00 0.00 O +HETATM28302 H1 HOH B5179 -23.593 47.146 4.627 1.00 0.00 H +HETATM28303 H2 HOH B5179 -24.654 46.835 3.594 1.00 0.00 H +HETATM28304 O HOH B5180 -4.984 51.838 -11.437 1.00 0.00 O +HETATM28305 H1 HOH B5180 -5.927 51.933 -11.572 1.00 0.00 H +HETATM28306 H2 HOH B5180 -4.811 50.911 -11.604 1.00 0.00 H +HETATM28307 O HOH B5181 -5.749 44.704 -0.637 1.00 0.00 O +HETATM28308 H1 HOH B5181 -5.179 44.297 -1.290 1.00 0.00 H +HETATM28309 H2 HOH B5181 -5.375 45.575 -0.501 1.00 0.00 H +HETATM28310 O HOH B5182 3.389 42.599 -9.196 1.00 0.00 O +HETATM28311 H1 HOH B5182 3.844 41.832 -9.544 1.00 0.00 H +HETATM28312 H2 HOH B5182 2.669 42.749 -9.808 1.00 0.00 H +HETATM28313 O HOH B5183 -8.502 46.831 -12.485 1.00 0.00 O +HETATM28314 H1 HOH B5183 -9.169 46.666 -11.818 1.00 0.00 H +HETATM28315 H2 HOH B5183 -7.915 47.471 -12.084 1.00 0.00 H +HETATM28316 O HOH B5184 1.568 45.250 1.623 1.00 0.00 O +HETATM28317 H1 HOH B5184 1.787 45.653 0.783 1.00 0.00 H +HETATM28318 H2 HOH B5184 1.391 44.334 1.411 1.00 0.00 H +HETATM28319 O HOH B5185 1.079 46.784 -7.646 1.00 0.00 O +HETATM28320 H1 HOH B5185 0.514 46.021 -7.767 1.00 0.00 H +HETATM28321 H2 HOH B5185 1.392 46.993 -8.527 1.00 0.00 H +HETATM28322 O HOH B5186 -9.574 51.073 7.350 1.00 0.00 O +HETATM28323 H1 HOH B5186 -10.251 51.546 6.866 1.00 0.00 H +HETATM28324 H2 HOH B5186 -8.994 51.759 7.683 1.00 0.00 H +HETATM28325 O HOH B5187 -7.664 46.820 -9.259 1.00 0.00 O +HETATM28326 H1 HOH B5187 -7.175 47.329 -9.906 1.00 0.00 H +HETATM28327 H2 HOH B5187 -7.587 45.914 -9.559 1.00 0.00 H +HETATM28328 O HOH B5188 -18.756 43.730 4.817 1.00 0.00 O +HETATM28329 H1 HOH B5188 -18.242 43.229 5.449 1.00 0.00 H +HETATM28330 H2 HOH B5188 -19.262 43.070 4.342 1.00 0.00 H +HETATM28331 O HOH B5189 0.925 45.431 6.594 1.00 0.00 O +HETATM28332 H1 HOH B5189 1.800 45.096 6.398 1.00 0.00 H +HETATM28333 H2 HOH B5189 0.550 45.638 5.738 1.00 0.00 H +HETATM28334 O HOH B5190 -13.864 46.949 7.769 1.00 0.00 O +HETATM28335 H1 HOH B5190 -13.024 46.607 7.461 1.00 0.00 H +HETATM28336 H2 HOH B5190 -13.743 47.069 8.711 1.00 0.00 H +HETATM28337 O HOH B5191 -18.941 48.739 0.201 1.00 0.00 O +HETATM28338 H1 HOH B5191 -19.827 48.658 0.553 1.00 0.00 H +HETATM28339 H2 HOH B5191 -18.965 49.537 -0.328 1.00 0.00 H +HETATM28340 O HOH B5192 -5.251 51.135 0.691 1.00 0.00 O +HETATM28341 H1 HOH B5192 -5.641 51.213 -0.180 1.00 0.00 H +HETATM28342 H2 HOH B5192 -5.609 51.874 1.182 1.00 0.00 H +HETATM28343 O HOH B5193 -0.921 56.428 4.775 1.00 0.00 O +HETATM28344 H1 HOH B5193 -1.362 57.060 4.207 1.00 0.00 H +HETATM28345 H2 HOH B5193 -1.529 56.294 5.502 1.00 0.00 H +HETATM28346 O HOH B5194 -23.813 43.251 -11.039 1.00 0.00 O +HETATM28347 H1 HOH B5194 -23.468 43.756 -11.775 1.00 0.00 H +HETATM28348 H2 HOH B5194 -24.752 43.184 -11.213 1.00 0.00 H +HETATM28349 O HOH B5195 -4.543 51.976 -8.305 1.00 0.00 O +HETATM28350 H1 HOH B5195 -4.084 52.136 -7.481 1.00 0.00 H +HETATM28351 H2 HOH B5195 -4.817 52.844 -8.600 1.00 0.00 H +HETATM28352 O HOH B5196 -6.355 46.821 14.074 1.00 0.00 O +HETATM28353 H1 HOH B5196 -7.046 46.375 14.563 1.00 0.00 H +HETATM28354 H2 HOH B5196 -6.272 46.319 13.263 1.00 0.00 H +HETATM28355 O HOH B5197 1.189 50.946 2.330 1.00 0.00 O +HETATM28356 H1 HOH B5197 0.747 50.411 2.989 1.00 0.00 H +HETATM28357 H2 HOH B5197 0.487 51.456 1.925 1.00 0.00 H +HETATM28358 O HOH B5198 -22.676 54.377 -7.491 1.00 0.00 O +HETATM28359 H1 HOH B5198 -23.298 54.327 -8.218 1.00 0.00 H +HETATM28360 H2 HOH B5198 -22.610 53.478 -7.170 1.00 0.00 H +HETATM28361 O HOH B5199 2.371 43.428 4.717 1.00 0.00 O +HETATM28362 H1 HOH B5199 2.094 43.897 3.930 1.00 0.00 H +HETATM28363 H2 HOH B5199 1.675 42.791 4.875 1.00 0.00 H +HETATM28364 O HOH B5200 -4.476 47.597 16.089 1.00 0.00 O +HETATM28365 H1 HOH B5200 -4.916 47.332 15.281 1.00 0.00 H +HETATM28366 H2 HOH B5200 -5.098 47.383 16.783 1.00 0.00 H +HETATM28367 O HOH B5201 -3.105 40.570 -4.562 1.00 0.00 O +HETATM28368 H1 HOH B5201 -2.972 40.914 -3.679 1.00 0.00 H +HETATM28369 H2 HOH B5201 -3.780 39.899 -4.458 1.00 0.00 H +HETATM28370 O HOH B5202 -0.188 44.244 16.130 1.00 0.00 O +HETATM28371 H1 HOH B5202 -0.452 44.836 15.426 1.00 0.00 H +HETATM28372 H2 HOH B5202 -0.937 44.232 16.727 1.00 0.00 H +HETATM28373 O HOH B5203 2.649 40.429 10.211 1.00 0.00 O +HETATM28374 H1 HOH B5203 1.740 40.187 10.032 1.00 0.00 H +HETATM28375 H2 HOH B5203 3.087 39.598 10.395 1.00 0.00 H +HETATM28376 O HOH B5204 -1.009 44.859 -1.330 1.00 0.00 O +HETATM28377 H1 HOH B5204 -0.607 45.695 -1.568 1.00 0.00 H +HETATM28378 H2 HOH B5204 -0.268 44.279 -1.152 1.00 0.00 H +HETATM28379 O HOH B5205 0.604 40.843 6.968 1.00 0.00 O +HETATM28380 H1 HOH B5205 0.301 41.211 6.138 1.00 0.00 H +HETATM28381 H2 HOH B5205 0.104 41.312 7.636 1.00 0.00 H +HETATM28382 O HOH B5206 1.950 47.307 10.797 1.00 0.00 O +HETATM28383 H1 HOH B5206 1.930 46.567 11.403 1.00 0.00 H +HETATM28384 H2 HOH B5206 2.733 47.799 11.045 1.00 0.00 H +HETATM28385 O HOH B5207 -24.198 51.647 -1.539 1.00 0.00 O +HETATM28386 H1 HOH B5207 -23.931 51.419 -0.649 1.00 0.00 H +HETATM28387 H2 HOH B5207 -23.472 52.167 -1.882 1.00 0.00 H +HETATM28388 O HOH B5208 -7.718 49.383 -6.045 1.00 0.00 O +HETATM28389 H1 HOH B5208 -8.086 48.916 -6.796 1.00 0.00 H +HETATM28390 H2 HOH B5208 -6.814 49.075 -5.990 1.00 0.00 H +HETATM28391 O HOH B5209 -24.341 46.149 -5.856 1.00 0.00 O +HETATM28392 H1 HOH B5209 -24.919 45.708 -6.480 1.00 0.00 H +HETATM28393 H2 HOH B5209 -23.663 46.551 -6.400 1.00 0.00 H +HETATM28394 O HOH B5210 -18.961 41.453 0.956 1.00 0.00 O +HETATM28395 H1 HOH B5210 -18.019 41.360 0.809 1.00 0.00 H +HETATM28396 H2 HOH B5210 -19.252 42.059 0.275 1.00 0.00 H +HETATM28397 O HOH B5211 -3.393 51.165 14.959 1.00 0.00 O +HETATM28398 H1 HOH B5211 -2.887 50.553 15.493 1.00 0.00 H +HETATM28399 H2 HOH B5211 -2.900 51.234 14.141 1.00 0.00 H +HETATM28400 O HOH B5212 -12.331 43.603 -12.836 1.00 0.00 O +HETATM28401 H1 HOH B5212 -12.923 44.326 -13.043 1.00 0.00 H +HETATM28402 H2 HOH B5212 -11.656 43.644 -13.514 1.00 0.00 H +HETATM28403 O HOH B5213 0.088 41.901 4.421 1.00 0.00 O +HETATM28404 H1 HOH B5213 0.326 41.998 3.499 1.00 0.00 H +HETATM28405 H2 HOH B5213 -0.452 41.111 4.448 1.00 0.00 H +HETATM28406 O HOH B5214 -15.822 44.213 6.283 1.00 0.00 O +HETATM28407 H1 HOH B5214 -15.215 43.910 6.959 1.00 0.00 H +HETATM28408 H2 HOH B5214 -16.557 43.601 6.330 1.00 0.00 H +HETATM28409 O HOH B5215 3.302 47.044 15.348 1.00 0.00 O +HETATM28410 H1 HOH B5215 3.821 47.818 15.128 1.00 0.00 H +HETATM28411 H2 HOH B5215 3.142 46.614 14.508 1.00 0.00 H +HETATM28412 O HOH B5216 -3.138 41.544 -2.095 1.00 0.00 O +HETATM28413 H1 HOH B5216 -3.315 41.562 -1.155 1.00 0.00 H +HETATM28414 H2 HOH B5216 -3.274 42.447 -2.382 1.00 0.00 H +HETATM28415 O HOH B5217 -2.255 46.038 3.316 1.00 0.00 O +HETATM28416 H1 HOH B5217 -2.796 46.632 3.836 1.00 0.00 H +HETATM28417 H2 HOH B5217 -2.691 45.998 2.465 1.00 0.00 H +HETATM28418 O HOH B5218 -7.326 49.591 16.950 1.00 0.00 O +HETATM28419 H1 HOH B5218 -7.439 50.528 17.105 1.00 0.00 H +HETATM28420 H2 HOH B5218 -7.012 49.533 16.047 1.00 0.00 H +HETATM28421 O HOH B5219 3.623 41.358 -3.849 1.00 0.00 O +HETATM28422 H1 HOH B5219 3.297 40.588 -3.384 1.00 0.00 H +HETATM28423 H2 HOH B5219 3.214 41.308 -4.713 1.00 0.00 H +HETATM28424 O HOH B5220 0.217 52.618 4.914 1.00 0.00 O +HETATM28425 H1 HOH B5220 0.959 52.106 4.591 1.00 0.00 H +HETATM28426 H2 HOH B5220 0.617 53.333 5.410 1.00 0.00 H +HETATM28427 O HOH B5221 -21.676 43.904 8.726 1.00 0.00 O +HETATM28428 H1 HOH B5221 -22.066 43.401 8.011 1.00 0.00 H +HETATM28429 H2 HOH B5221 -21.372 44.712 8.311 1.00 0.00 H +HETATM28430 O HOH B5222 5.660 49.170 -5.798 1.00 0.00 O +HETATM28431 H1 HOH B5222 4.724 49.068 -5.626 1.00 0.00 H +HETATM28432 H2 HOH B5222 5.800 48.725 -6.633 1.00 0.00 H +HETATM28433 O HOH B5223 -12.232 47.270 -0.923 1.00 0.00 O +HETATM28434 H1 HOH B5223 -11.292 47.245 -1.102 1.00 0.00 H +HETATM28435 H2 HOH B5223 -12.405 46.464 -0.437 1.00 0.00 H +HETATM28436 O HOH B5224 -2.115 52.176 -1.662 1.00 0.00 O +HETATM28437 H1 HOH B5224 -2.620 52.968 -1.846 1.00 0.00 H +HETATM28438 H2 HOH B5224 -2.164 51.667 -2.471 1.00 0.00 H +HETATM28439 O HOH B5225 3.622 48.749 5.568 1.00 0.00 O +HETATM28440 H1 HOH B5225 4.513 48.601 5.887 1.00 0.00 H +HETATM28441 H2 HOH B5225 3.070 48.222 6.146 1.00 0.00 H +HETATM28442 O HOH B5226 -21.735 48.741 -4.511 1.00 0.00 O +HETATM28443 H1 HOH B5226 -21.312 48.943 -3.676 1.00 0.00 H +HETATM28444 H2 HOH B5226 -22.601 49.142 -4.444 1.00 0.00 H +HETATM28445 O HOH B5227 -22.405 48.066 5.282 1.00 0.00 O +HETATM28446 H1 HOH B5227 -21.554 48.470 5.450 1.00 0.00 H +HETATM28447 H2 HOH B5227 -22.963 48.376 5.995 1.00 0.00 H +HETATM28448 O HOH B5228 3.132 45.772 -0.469 1.00 0.00 O +HETATM28449 H1 HOH B5228 3.263 44.947 -0.937 1.00 0.00 H +HETATM28450 H2 HOH B5228 3.061 46.431 -1.160 1.00 0.00 H +HETATM28451 O HOH B5229 -18.306 43.319 -9.810 1.00 0.00 O +HETATM28452 H1 HOH B5229 -18.659 44.183 -9.596 1.00 0.00 H +HETATM28453 H2 HOH B5229 -18.996 42.900 -10.325 1.00 0.00 H +HETATM28454 O HOH B5230 -4.209 43.063 -5.971 1.00 0.00 O +HETATM28455 H1 HOH B5230 -3.583 42.497 -5.518 1.00 0.00 H +HETATM28456 H2 HOH B5230 -4.943 43.144 -5.363 1.00 0.00 H +HETATM28457 O HOH B5231 -18.485 50.095 -7.781 1.00 0.00 O +HETATM28458 H1 HOH B5231 -18.736 50.651 -7.043 1.00 0.00 H +HETATM28459 H2 HOH B5231 -18.499 50.680 -8.538 1.00 0.00 H +HETATM28460 O HOH B5232 -8.420 55.759 -12.470 1.00 0.00 O +HETATM28461 H1 HOH B5232 -9.302 55.421 -12.317 1.00 0.00 H +HETATM28462 H2 HOH B5232 -7.981 55.067 -12.965 1.00 0.00 H +HETATM28463 O HOH B5233 -2.207 47.582 -4.510 1.00 0.00 O +HETATM28464 H1 HOH B5233 -1.293 47.298 -4.542 1.00 0.00 H +HETATM28465 H2 HOH B5233 -2.244 48.338 -5.096 1.00 0.00 H +HETATM28466 O HOH B5234 0.015 50.712 -5.907 1.00 0.00 O +HETATM28467 H1 HOH B5234 0.323 51.159 -5.119 1.00 0.00 H +HETATM28468 H2 HOH B5234 0.727 50.820 -6.538 1.00 0.00 H +HETATM28469 O HOH B5235 2.739 47.737 -2.386 1.00 0.00 O +HETATM28470 H1 HOH B5235 2.298 48.474 -1.963 1.00 0.00 H +HETATM28471 H2 HOH B5235 2.914 48.042 -3.277 1.00 0.00 H +HETATM28472 O HOH B5236 0.059 48.047 -12.979 1.00 0.00 O +HETATM28473 H1 HOH B5236 0.628 48.647 -13.461 1.00 0.00 H +HETATM28474 H2 HOH B5236 0.578 47.783 -12.219 1.00 0.00 H +HETATM28475 O HOH B5237 -3.926 45.539 -7.194 1.00 0.00 O +HETATM28476 H1 HOH B5237 -3.682 44.753 -6.706 1.00 0.00 H +HETATM28477 H2 HOH B5237 -3.091 45.914 -7.477 1.00 0.00 H +HETATM28478 O HOH B5238 -9.301 42.924 -1.172 1.00 0.00 O +HETATM28479 H1 HOH B5238 -8.441 42.516 -1.275 1.00 0.00 H +HETATM28480 H2 HOH B5238 -9.795 42.310 -0.628 1.00 0.00 H +HETATM28481 O HOH B5239 -23.117 46.625 1.018 1.00 0.00 O +HETATM28482 H1 HOH B5239 -24.005 46.552 1.365 1.00 0.00 H +HETATM28483 H2 HOH B5239 -22.824 47.495 1.288 1.00 0.00 H +HETATM28484 O HOH B5240 0.957 53.317 -1.564 1.00 0.00 O +HETATM28485 H1 HOH B5240 0.661 54.045 -1.018 1.00 0.00 H +HETATM28486 H2 HOH B5240 1.747 52.997 -1.128 1.00 0.00 H +HETATM28487 O HOH B5241 0.416 41.929 -7.246 1.00 0.00 O +HETATM28488 H1 HOH B5241 -0.188 41.186 -7.233 1.00 0.00 H +HETATM28489 H2 HOH B5241 1.286 41.530 -7.241 1.00 0.00 H +HETATM28490 O HOH B5242 -4.954 54.982 2.948 1.00 0.00 O +HETATM28491 H1 HOH B5242 -4.139 54.487 2.861 1.00 0.00 H +HETATM28492 H2 HOH B5242 -4.672 55.868 3.176 1.00 0.00 H +HETATM28493 O HOH B5243 3.394 53.413 -9.298 1.00 0.00 O +HETATM28494 H1 HOH B5243 3.367 53.656 -8.373 1.00 0.00 H +HETATM28495 H2 HOH B5243 3.529 54.241 -9.760 1.00 0.00 H +HETATM28496 O HOH B5244 -19.203 54.333 3.233 1.00 0.00 O +HETATM28497 H1 HOH B5244 -18.531 54.251 3.909 1.00 0.00 H +HETATM28498 H2 HOH B5244 -19.952 54.722 3.684 1.00 0.00 H +HETATM28499 O HOH B5245 -1.525 54.198 16.141 1.00 0.00 O +HETATM28500 H1 HOH B5245 -1.299 55.108 16.336 1.00 0.00 H +HETATM28501 H2 HOH B5245 -2.032 54.246 15.331 1.00 0.00 H +HETATM28502 O HOH B5246 0.133 43.600 -4.808 1.00 0.00 O +HETATM28503 H1 HOH B5246 0.294 42.940 -5.482 1.00 0.00 H +HETATM28504 H2 HOH B5246 0.997 43.777 -4.434 1.00 0.00 H +HETATM28505 O HOH B5247 3.520 55.774 -11.331 1.00 0.00 O +HETATM28506 H1 HOH B5247 2.691 55.309 -11.450 1.00 0.00 H +HETATM28507 H2 HOH B5247 3.898 55.818 -12.209 1.00 0.00 H +HETATM28508 O HOH B5248 -2.951 45.773 0.581 1.00 0.00 O +HETATM28509 H1 HOH B5248 -3.627 46.268 0.118 1.00 0.00 H +HETATM28510 H2 HOH B5248 -2.333 45.514 -0.103 1.00 0.00 H +HETATM28511 O HOH B5249 -19.966 50.684 -12.097 1.00 0.00 O +HETATM28512 H1 HOH B5249 -20.672 51.257 -11.798 1.00 0.00 H +HETATM28513 H2 HOH B5249 -19.248 50.848 -11.485 1.00 0.00 H +HETATM28514 O HOH B5250 -6.423 56.989 -1.849 1.00 0.00 O +HETATM28515 H1 HOH B5250 -6.466 56.053 -2.046 1.00 0.00 H +HETATM28516 H2 HOH B5250 -5.554 57.112 -1.465 1.00 0.00 H +HETATM28517 O HOH B5251 1.109 51.778 -3.739 1.00 0.00 O +HETATM28518 H1 HOH B5251 0.748 52.326 -3.042 1.00 0.00 H +HETATM28519 H2 HOH B5251 1.908 51.408 -3.364 1.00 0.00 H +HETATM28520 O HOH B5252 2.866 44.784 -5.084 1.00 0.00 O +HETATM28521 H1 HOH B5252 3.019 45.705 -4.871 1.00 0.00 H +HETATM28522 H2 HOH B5252 3.189 44.689 -5.980 1.00 0.00 H +HETATM28523 O HOH B5253 -0.233 48.785 11.231 1.00 0.00 O +HETATM28524 H1 HOH B5253 -0.909 48.244 10.824 1.00 0.00 H +HETATM28525 H2 HOH B5253 0.549 48.233 11.231 1.00 0.00 H +HETATM28526 O HOH B5254 -1.523 53.386 6.815 1.00 0.00 O +HETATM28527 H1 HOH B5254 -0.811 53.085 6.250 1.00 0.00 H +HETATM28528 H2 HOH B5254 -2.265 52.827 6.584 1.00 0.00 H +HETATM28529 O HOH B5255 -1.113 40.283 1.080 1.00 0.00 O +HETATM28530 H1 HOH B5255 -0.668 39.576 0.613 1.00 0.00 H +HETATM28531 H2 HOH B5255 -0.423 40.919 1.267 1.00 0.00 H +HETATM28532 O HOH B5256 -23.457 52.012 -9.632 1.00 0.00 O +HETATM28533 H1 HOH B5256 -23.605 52.674 -10.307 1.00 0.00 H +HETATM28534 H2 HOH B5256 -24.127 51.348 -9.796 1.00 0.00 H +HETATM28535 O HOH B5257 -8.110 45.477 -1.340 1.00 0.00 O +HETATM28536 H1 HOH B5257 -7.216 45.167 -1.200 1.00 0.00 H +HETATM28537 H2 HOH B5257 -8.645 44.684 -1.319 1.00 0.00 H +HETATM28538 O HOH B5258 0.889 42.336 2.005 1.00 0.00 O +HETATM28539 H1 HOH B5258 1.788 42.012 2.069 1.00 0.00 H +HETATM28540 H2 HOH B5258 0.741 42.449 1.066 1.00 0.00 H +HETATM28541 O HOH B5259 1.665 49.584 -0.724 1.00 0.00 O +HETATM28542 H1 HOH B5259 1.981 48.916 -0.115 1.00 0.00 H +HETATM28543 H2 HOH B5259 0.728 49.652 -0.540 1.00 0.00 H +HETATM28544 O HOH B5260 -1.351 48.248 -9.640 1.00 0.00 O +HETATM28545 H1 HOH B5260 -1.157 49.184 -9.695 1.00 0.00 H +HETATM28546 H2 HOH B5260 -0.934 47.964 -8.826 1.00 0.00 H +HETATM28547 O HOH B5261 -5.975 41.581 -8.638 1.00 0.00 O +HETATM28548 H1 HOH B5261 -6.200 40.846 -8.068 1.00 0.00 H +HETATM28549 H2 HOH B5261 -5.019 41.621 -8.611 1.00 0.00 H +HETATM28550 O HOH B5262 3.617 49.027 12.274 1.00 0.00 O +HETATM28551 H1 HOH B5262 4.208 49.078 13.025 1.00 0.00 H +HETATM28552 H2 HOH B5262 3.104 49.834 12.317 1.00 0.00 H +HETATM28553 O HOH B5263 -4.462 48.181 -3.079 1.00 0.00 O +HETATM28554 H1 HOH B5263 -4.462 49.065 -3.446 1.00 0.00 H +HETATM28555 H2 HOH B5263 -3.758 47.729 -3.542 1.00 0.00 H +HETATM28556 O HOH B5264 -1.680 51.184 13.007 1.00 0.00 O +HETATM28557 H1 HOH B5264 -1.608 50.370 12.508 1.00 0.00 H +HETATM28558 H2 HOH B5264 -0.788 51.362 13.306 1.00 0.00 H +HETATM28559 O HOH B5265 -23.393 51.598 -6.679 1.00 0.00 O +HETATM28560 H1 HOH B5265 -23.566 51.383 -7.596 1.00 0.00 H +HETATM28561 H2 HOH B5265 -23.534 50.776 -6.209 1.00 0.00 H +HETATM28562 O HOH B5266 -5.827 46.049 -4.199 1.00 0.00 O +HETATM28563 H1 HOH B5266 -5.685 46.119 -5.143 1.00 0.00 H +HETATM28564 H2 HOH B5266 -5.513 46.881 -3.846 1.00 0.00 H +HETATM28565 O HOH B5267 -6.789 41.931 -1.446 1.00 0.00 O +HETATM28566 H1 HOH B5267 -6.836 41.739 -0.509 1.00 0.00 H +HETATM28567 H2 HOH B5267 -6.930 41.086 -1.871 1.00 0.00 H +HETATM28568 O HOH B5268 -1.284 45.859 -10.859 1.00 0.00 O +HETATM28569 H1 HOH B5268 -1.254 46.777 -10.590 1.00 0.00 H +HETATM28570 H2 HOH B5268 -1.795 45.862 -11.668 1.00 0.00 H +HETATM28571 O HOH B5269 -1.279 44.395 13.472 1.00 0.00 O +HETATM28572 H1 HOH B5269 -0.579 43.967 12.980 1.00 0.00 H +HETATM28573 H2 HOH B5269 -1.916 44.655 12.807 1.00 0.00 H +HETATM28574 O HOH B5270 5.628 43.126 -4.410 1.00 0.00 O +HETATM28575 H1 HOH B5270 4.916 42.501 -4.273 1.00 0.00 H +HETATM28576 H2 HOH B5270 5.252 43.974 -4.176 1.00 0.00 H +HETATM28577 O HOH B5271 -16.449 40.743 -6.084 1.00 0.00 O +HETATM28578 H1 HOH B5271 -15.986 41.218 -5.394 1.00 0.00 H +HETATM28579 H2 HOH B5271 -16.760 41.426 -6.678 1.00 0.00 H +HETATM28580 O HOH B5272 1.691 46.016 -10.272 1.00 0.00 O +HETATM28581 H1 HOH B5272 2.404 46.290 -10.849 1.00 0.00 H +HETATM28582 H2 HOH B5272 1.104 45.515 -10.838 1.00 0.00 H +HETATM28583 O HOH B5273 3.994 45.281 6.156 1.00 0.00 O +HETATM28584 H1 HOH B5273 4.432 45.807 5.487 1.00 0.00 H +HETATM28585 H2 HOH B5273 3.688 44.504 5.688 1.00 0.00 H +HETATM28586 O HOH B5274 -10.666 40.622 15.649 1.00 0.00 O +HETATM28587 H1 HOH B5274 -11.563 40.489 15.954 1.00 0.00 H +HETATM28588 H2 HOH B5274 -10.127 40.506 16.432 1.00 0.00 H +HETATM28589 O HOH B5275 -3.430 44.198 4.610 1.00 0.00 O +HETATM28590 H1 HOH B5275 -3.790 43.720 3.863 1.00 0.00 H +HETATM28591 H2 HOH B5275 -2.848 44.850 4.219 1.00 0.00 H +HETATM28592 O HOH B5276 -4.820 53.269 16.175 1.00 0.00 O +HETATM28593 H1 HOH B5276 -4.751 52.747 16.975 1.00 0.00 H +HETATM28594 H2 HOH B5276 -4.433 52.718 15.495 1.00 0.00 H +HETATM28595 O HOH B5277 5.033 49.591 -11.929 1.00 0.00 O +HETATM28596 H1 HOH B5277 5.411 49.431 -12.793 1.00 0.00 H +HETATM28597 H2 HOH B5277 4.516 48.806 -11.744 1.00 0.00 H +HETATM28598 O HOH B5278 -0.558 56.603 16.569 1.00 0.00 O +HETATM28599 H1 HOH B5278 -0.595 57.196 17.319 1.00 0.00 H +HETATM28600 H2 HOH B5278 0.283 56.793 16.153 1.00 0.00 H +HETATM28601 O HOH B5279 -21.769 56.199 14.460 1.00 0.00 O +HETATM28602 H1 HOH B5279 -22.003 55.856 13.598 1.00 0.00 H +HETATM28603 H2 HOH B5279 -20.837 55.999 14.553 1.00 0.00 H +HETATM28604 O HOH B5280 -2.952 53.021 11.109 1.00 0.00 O +HETATM28605 H1 HOH B5280 -2.751 52.155 11.465 1.00 0.00 H +HETATM28606 H2 HOH B5280 -3.093 52.870 10.175 1.00 0.00 H +HETATM28607 O HOH B5281 0.012 56.265 13.375 1.00 0.00 O +HETATM28608 H1 HOH B5281 0.127 57.151 13.033 1.00 0.00 H +HETATM28609 H2 HOH B5281 -0.334 56.392 14.259 1.00 0.00 H +HETATM28610 O HOH B5282 4.804 50.192 9.340 1.00 0.00 O +HETATM28611 H1 HOH B5282 3.912 50.402 9.063 1.00 0.00 H +HETATM28612 H2 HOH B5282 4.722 49.976 10.269 1.00 0.00 H +HETATM28613 O HOH B5283 3.144 51.463 5.682 1.00 0.00 O +HETATM28614 H1 HOH B5283 3.213 50.510 5.622 1.00 0.00 H +HETATM28615 H2 HOH B5283 3.233 51.652 6.616 1.00 0.00 H +HETATM28616 O HOH B5284 3.747 52.890 10.839 1.00 0.00 O +HETATM28617 H1 HOH B5284 4.390 52.490 11.426 1.00 0.00 H +HETATM28618 H2 HOH B5284 3.081 53.251 11.424 1.00 0.00 H +HETATM28619 O HOH B5285 -23.396 53.737 13.651 1.00 0.00 O +HETATM28620 H1 HOH B5285 -23.094 53.824 14.555 1.00 0.00 H +HETATM28621 H2 HOH B5285 -22.628 53.429 13.170 1.00 0.00 H +HETATM28622 O HOH B5286 -0.259 41.549 14.970 1.00 0.00 O +HETATM28623 H1 HOH B5286 0.409 41.244 14.356 1.00 0.00 H +HETATM28624 H2 HOH B5286 0.034 42.423 15.228 1.00 0.00 H +HETATM28625 O HOH B5287 -2.608 53.175 -10.761 1.00 0.00 O +HETATM28626 H1 HOH B5287 -2.598 53.521 -11.653 1.00 0.00 H +HETATM28627 H2 HOH B5287 -3.416 52.664 -10.711 1.00 0.00 H +HETATM28628 O HOH B5288 -23.689 44.295 13.435 1.00 0.00 O +HETATM28629 H1 HOH B5288 -23.550 44.149 12.500 1.00 0.00 H +HETATM28630 H2 HOH B5288 -23.495 45.223 13.565 1.00 0.00 H +HETATM28631 O HOH B5289 -21.455 50.070 9.775 1.00 0.00 O +HETATM28632 H1 HOH B5289 -22.046 50.638 9.280 1.00 0.00 H +HETATM28633 H2 HOH B5289 -20.872 50.674 10.235 1.00 0.00 H +HETATM28634 O HOH B5290 -3.178 44.814 11.263 1.00 0.00 O +HETATM28635 H1 HOH B5290 -4.022 45.078 11.628 1.00 0.00 H +HETATM28636 H2 HOH B5290 -3.116 43.878 11.453 1.00 0.00 H +HETATM28637 O HOH B5291 2.172 45.393 12.794 1.00 0.00 O +HETATM28638 H1 HOH B5291 1.449 44.780 12.661 1.00 0.00 H +HETATM28639 H2 HOH B5291 2.951 44.908 12.521 1.00 0.00 H +HETATM28640 O HOH B5292 -21.723 46.886 10.185 1.00 0.00 O +HETATM28641 H1 HOH B5292 -21.456 47.698 9.753 1.00 0.00 H +HETATM28642 H2 HOH B5292 -22.268 46.438 9.537 1.00 0.00 H +HETATM28643 O HOH B5293 2.637 47.568 7.765 1.00 0.00 O +HETATM28644 H1 HOH B5293 2.792 47.381 8.691 1.00 0.00 H +HETATM28645 H2 HOH B5293 1.803 47.139 7.571 1.00 0.00 H +HETATM28646 O HOH B5294 -19.189 55.059 15.586 1.00 0.00 O +HETATM28647 H1 HOH B5294 -19.122 54.460 14.843 1.00 0.00 H +HETATM28648 H2 HOH B5294 -18.281 55.231 15.837 1.00 0.00 H +HETATM28649 O HOH B5295 2.568 50.385 -7.597 1.00 0.00 O +HETATM28650 H1 HOH B5295 2.925 51.250 -7.399 1.00 0.00 H +HETATM28651 H2 HOH B5295 3.171 50.019 -8.245 1.00 0.00 H +HETATM28652 O HOH B5296 -2.185 47.163 10.089 1.00 0.00 O +HETATM28653 H1 HOH B5296 -1.739 47.044 9.251 1.00 0.00 H +HETATM28654 H2 HOH B5296 -2.387 46.274 10.382 1.00 0.00 H +HETATM28655 O HOH B5297 1.711 54.790 9.767 1.00 0.00 O +HETATM28656 H1 HOH B5297 2.458 54.383 9.328 1.00 0.00 H +HETATM28657 H2 HOH B5297 1.796 54.523 10.682 1.00 0.00 H +HETATM28658 O HOH B5298 -22.658 44.562 -8.918 1.00 0.00 O +HETATM28659 H1 HOH B5298 -22.979 44.145 -9.718 1.00 0.00 H +HETATM28660 H2 HOH B5298 -23.286 44.303 -8.244 1.00 0.00 H +HETATM28661 O HOH B5299 0.873 54.950 6.094 1.00 0.00 O +HETATM28662 H1 HOH B5299 0.309 55.154 6.841 1.00 0.00 H +HETATM28663 H2 HOH B5299 0.656 55.615 5.441 1.00 0.00 H +HETATM28664 O HOH B5300 -6.783 45.759 8.720 1.00 0.00 O +HETATM28665 H1 HOH B5300 -6.445 44.865 8.770 1.00 0.00 H +HETATM28666 H2 HOH B5300 -6.132 46.234 8.203 1.00 0.00 H +HETATM28667 O HOH B5301 -5.739 43.607 14.554 1.00 0.00 O +HETATM28668 H1 HOH B5301 -4.926 43.109 14.469 1.00 0.00 H +HETATM28669 H2 HOH B5301 -5.786 43.834 15.483 1.00 0.00 H +HETATM28670 O HOH B5302 4.846 51.524 13.136 1.00 0.00 O +HETATM28671 H1 HOH B5302 5.014 50.968 13.897 1.00 0.00 H +HETATM28672 H2 HOH B5302 5.204 52.378 13.379 1.00 0.00 H +HETATM28673 O HOH B5303 -4.304 46.416 7.532 1.00 0.00 O +HETATM28674 H1 HOH B5303 -3.961 45.554 7.297 1.00 0.00 H +HETATM28675 H2 HOH B5303 -3.525 46.951 7.684 1.00 0.00 H +HETATM28676 O HOH B5304 1.770 52.212 14.482 1.00 0.00 O +HETATM28677 H1 HOH B5304 1.061 52.047 15.103 1.00 0.00 H +HETATM28678 H2 HOH B5304 2.531 52.402 15.030 1.00 0.00 H +HETATM28679 O HOH B5305 -6.492 47.439 10.977 1.00 0.00 O +HETATM28680 H1 HOH B5305 -6.614 46.490 10.947 1.00 0.00 H +HETATM28681 H2 HOH B5305 -7.356 47.785 11.203 1.00 0.00 H +HETATM28682 O HOH B5306 -2.808 55.497 12.275 1.00 0.00 O +HETATM28683 H1 HOH B5306 -2.130 55.317 12.926 1.00 0.00 H +HETATM28684 H2 HOH B5306 -2.985 54.647 11.871 1.00 0.00 H +HETATM28685 O HOH B5307 5.478 42.408 15.563 1.00 0.00 O +HETATM28686 H1 HOH B5307 4.940 42.738 16.282 1.00 0.00 H +HETATM28687 H2 HOH B5307 5.348 43.040 14.856 1.00 0.00 H +HETATM28688 O HOH B5308 -0.371 44.521 -8.074 1.00 0.00 O +HETATM28689 H1 HOH B5308 -0.487 44.337 -9.006 1.00 0.00 H +HETATM28690 H2 HOH B5308 -0.124 43.679 -7.692 1.00 0.00 H +HETATM28691 O HOH B5309 4.326 44.795 10.828 1.00 0.00 O +HETATM28692 H1 HOH B5309 4.857 45.479 11.237 1.00 0.00 H +HETATM28693 H2 HOH B5309 4.899 44.029 10.803 1.00 0.00 H +HETATM28694 O HOH B5310 -21.855 43.605 15.849 1.00 0.00 O +HETATM28695 H1 HOH B5310 -22.032 44.544 15.892 1.00 0.00 H +HETATM28696 H2 HOH B5310 -22.367 43.297 15.101 1.00 0.00 H +HETATM28697 O HOH B5311 -14.482 51.620 4.034 1.00 0.00 O +HETATM28698 H1 HOH B5311 -14.171 51.038 4.727 1.00 0.00 H +HETATM28699 H2 HOH B5311 -14.249 51.170 3.221 1.00 0.00 H +HETATM28700 O HOH B5312 -22.118 55.776 11.567 1.00 0.00 O +HETATM28701 H1 HOH B5312 -22.879 55.283 11.262 1.00 0.00 H +HETATM28702 H2 HOH B5312 -21.365 55.266 11.268 1.00 0.00 H +HETATM28703 O HOH B5313 -4.236 56.034 15.833 1.00 0.00 O +HETATM28704 H1 HOH B5313 -4.450 55.119 15.654 1.00 0.00 H +HETATM28705 H2 HOH B5313 -3.795 56.016 16.683 1.00 0.00 H +HETATM28706 O HOH B5314 -4.369 49.018 10.264 1.00 0.00 O +HETATM28707 H1 HOH B5314 -3.571 48.490 10.311 1.00 0.00 H +HETATM28708 H2 HOH B5314 -5.068 48.419 10.528 1.00 0.00 H +HETATM28709 O HOH B5315 -0.766 52.535 1.048 1.00 0.00 O +HETATM28710 H1 HOH B5315 -1.065 52.442 0.144 1.00 0.00 H +HETATM28711 H2 HOH B5315 -0.506 53.453 1.122 1.00 0.00 H +HETATM28712 O HOH B5316 -1.275 46.908 7.587 1.00 0.00 O +HETATM28713 H1 HOH B5316 -0.800 47.604 7.133 1.00 0.00 H +HETATM28714 H2 HOH B5316 -0.789 46.110 7.377 1.00 0.00 H +HETATM28715 O HOH B5317 -24.251 46.988 11.891 1.00 0.00 O +HETATM28716 H1 HOH B5317 -23.371 47.122 11.537 1.00 0.00 H +HETATM28717 H2 HOH B5317 -24.694 47.826 11.756 1.00 0.00 H +HETATM28718 O HOH B5318 -3.089 44.027 -2.908 1.00 0.00 O +HETATM28719 H1 HOH B5318 -2.201 44.245 -2.625 1.00 0.00 H +HETATM28720 H2 HOH B5318 -3.415 44.831 -3.314 1.00 0.00 H +HETATM28721 O HOH B5319 -19.094 51.370 -5.597 1.00 0.00 O +HETATM28722 H1 HOH B5319 -19.527 50.737 -5.023 1.00 0.00 H +HETATM28723 H2 HOH B5319 -18.797 52.063 -5.008 1.00 0.00 H +HETATM28724 O HOH B5320 -18.320 45.853 -0.155 1.00 0.00 O +HETATM28725 H1 HOH B5320 -17.610 45.740 -0.787 1.00 0.00 H +HETATM28726 H2 HOH B5320 -18.392 46.800 -0.041 1.00 0.00 H +HETATM28727 O HOH B5321 1.506 54.033 12.237 1.00 0.00 O +HETATM28728 H1 HOH B5321 1.548 53.411 12.964 1.00 0.00 H +HETATM28729 H2 HOH B5321 0.982 54.759 12.574 1.00 0.00 H +HETATM28730 O HOH B5322 -23.863 49.580 0.753 1.00 0.00 O +HETATM28731 H1 HOH B5322 -24.545 49.595 1.425 1.00 0.00 H +HETATM28732 H2 HOH B5322 -24.147 48.903 0.138 1.00 0.00 H +HETATM28733 O HOH B5323 -2.365 53.761 2.973 1.00 0.00 O +HETATM28734 H1 HOH B5323 -1.724 53.193 2.545 1.00 0.00 H +HETATM28735 H2 HOH B5323 -1.882 54.165 3.694 1.00 0.00 H +HETATM28736 O HOH B5324 -21.235 55.723 4.297 1.00 0.00 O +HETATM28737 H1 HOH B5324 -21.084 56.550 4.754 1.00 0.00 H +HETATM28738 H2 HOH B5324 -22.048 55.862 3.811 1.00 0.00 H +HETATM28739 O HOH B5325 -0.258 43.530 7.978 1.00 0.00 O +HETATM28740 H1 HOH B5325 0.216 44.290 7.639 1.00 0.00 H +HETATM28741 H2 HOH B5325 0.170 43.333 8.811 1.00 0.00 H +HETATM28742 O HOH B5326 -24.498 49.042 14.305 1.00 0.00 O +HETATM28743 H1 HOH B5326 -23.932 49.311 13.581 1.00 0.00 H +HETATM28744 H2 HOH B5326 -23.919 48.563 14.898 1.00 0.00 H +HETATM28745 O HOH B5327 -10.630 46.267 2.494 1.00 0.00 O +HETATM28746 H1 HOH B5327 -10.127 46.662 1.782 1.00 0.00 H +HETATM28747 H2 HOH B5327 -10.944 47.012 3.007 1.00 0.00 H +HETATM28748 O HOH B5328 3.816 52.331 16.204 1.00 0.00 O +HETATM28749 H1 HOH B5328 4.666 52.770 16.200 1.00 0.00 H +HETATM28750 H2 HOH B5328 3.833 51.782 16.988 1.00 0.00 H +HETATM28751 O HOH B5329 -20.458 54.130 6.951 1.00 0.00 O +HETATM28752 H1 HOH B5329 -21.048 54.860 7.136 1.00 0.00 H +HETATM28753 H2 HOH B5329 -20.502 54.021 6.001 1.00 0.00 H +HETATM28754 O HOH B5330 -5.019 48.909 6.820 1.00 0.00 O +HETATM28755 H1 HOH B5330 -5.402 49.712 7.173 1.00 0.00 H +HETATM28756 H2 HOH B5330 -5.260 48.230 7.451 1.00 0.00 H +HETATM28757 O HOH B5331 -7.156 42.056 1.118 1.00 0.00 O +HETATM28758 H1 HOH B5331 -6.915 41.498 1.858 1.00 0.00 H +HETATM28759 H2 HOH B5331 -7.376 42.899 1.515 1.00 0.00 H +HETATM28760 O HOH B5332 -18.911 54.131 12.992 1.00 0.00 O +HETATM28761 H1 HOH B5332 -19.521 53.496 12.615 1.00 0.00 H +HETATM28762 H2 HOH B5332 -18.104 53.636 13.129 1.00 0.00 H +HETATM28763 O HOH B5333 -18.196 43.460 10.716 1.00 0.00 O +HETATM28764 H1 HOH B5333 -17.340 43.248 11.089 1.00 0.00 H +HETATM28765 H2 HOH B5333 -18.745 43.659 11.474 1.00 0.00 H +HETATM28766 O HOH B5334 -23.721 53.938 10.380 1.00 0.00 O +HETATM28767 H1 HOH B5334 -24.660 53.762 10.436 1.00 0.00 H +HETATM28768 H2 HOH B5334 -23.391 53.285 9.763 1.00 0.00 H +HETATM28769 O HOH B5335 -22.318 52.319 8.527 1.00 0.00 O +HETATM28770 H1 HOH B5335 -21.594 52.863 8.218 1.00 0.00 H +HETATM28771 H2 HOH B5335 -23.053 52.553 7.961 1.00 0.00 H +HETATM28772 O HOH B5336 3.102 48.110 -5.768 1.00 0.00 O +HETATM28773 H1 HOH B5336 2.707 48.870 -6.196 1.00 0.00 H +HETATM28774 H2 HOH B5336 3.081 47.423 -6.434 1.00 0.00 H +HETATM28775 O HOH B5337 -19.733 48.020 -12.784 1.00 0.00 O +HETATM28776 H1 HOH B5337 -19.822 48.956 -12.605 1.00 0.00 H +HETATM28777 H2 HOH B5337 -18.792 47.854 -12.729 1.00 0.00 H +HETATM28778 O HOH B5338 -20.793 45.108 1.578 1.00 0.00 O +HETATM28779 H1 HOH B5338 -20.085 45.561 1.119 1.00 0.00 H +HETATM28780 H2 HOH B5338 -21.525 45.725 1.559 1.00 0.00 H +HETATM28781 O HOH B5339 -10.004 48.409 7.346 1.00 0.00 O +HETATM28782 H1 HOH B5339 -9.945 49.361 7.423 1.00 0.00 H +HETATM28783 H2 HOH B5339 -9.974 48.242 6.404 1.00 0.00 H +HETATM28784 O HOH B5340 -4.732 56.877 8.521 1.00 0.00 O +HETATM28785 H1 HOH B5340 -4.097 57.072 9.210 1.00 0.00 H +HETATM28786 H2 HOH B5340 -4.965 57.732 8.159 1.00 0.00 H +HETATM28787 O HOH B5341 2.763 52.196 8.287 1.00 0.00 O +HETATM28788 H1 HOH B5341 1.982 51.709 8.550 1.00 0.00 H +HETATM28789 H2 HOH B5341 3.333 52.170 9.055 1.00 0.00 H +HETATM28790 O HOH B5342 -22.662 44.373 4.217 1.00 0.00 O +HETATM28791 H1 HOH B5342 -23.104 43.927 3.494 1.00 0.00 H +HETATM28792 H2 HOH B5342 -23.291 45.031 4.513 1.00 0.00 H +HETATM28793 O HOH B5343 -20.586 42.953 -7.604 1.00 0.00 O +HETATM28794 H1 HOH B5343 -19.632 43.030 -7.571 1.00 0.00 H +HETATM28795 H2 HOH B5343 -20.869 43.698 -8.134 1.00 0.00 H +HETATM28796 O HOH B5344 -2.062 50.170 8.619 1.00 0.00 O +HETATM28797 H1 HOH B5344 -2.651 50.920 8.529 1.00 0.00 H +HETATM28798 H2 HOH B5344 -2.609 49.480 8.996 1.00 0.00 H +HETATM28799 O HOH B5345 -0.052 55.132 0.288 1.00 0.00 O +HETATM28800 H1 HOH B5345 -0.634 55.861 0.075 1.00 0.00 H +HETATM28801 H2 HOH B5345 0.510 55.470 0.986 1.00 0.00 H +HETATM28802 O HOH B5346 -1.825 55.391 -8.857 1.00 0.00 O +HETATM28803 H1 HOH B5346 -2.483 55.902 -9.329 1.00 0.00 H +HETATM28804 H2 HOH B5346 -1.882 54.515 -9.238 1.00 0.00 H +HETATM28805 O HOH B5347 -4.818 39.873 4.092 1.00 0.00 O +HETATM28806 H1 HOH B5347 -4.520 40.163 3.230 1.00 0.00 H +HETATM28807 H2 HOH B5347 -5.692 40.251 4.184 1.00 0.00 H +HETATM28808 O HOH B5348 -8.135 42.407 -6.109 1.00 0.00 O +HETATM28809 H1 HOH B5348 -7.874 41.531 -6.392 1.00 0.00 H +HETATM28810 H2 HOH B5348 -7.315 42.834 -5.863 1.00 0.00 H +HETATM28811 O HOH B5349 -6.517 43.463 -4.322 1.00 0.00 O +HETATM28812 H1 HOH B5349 -6.350 44.393 -4.166 1.00 0.00 H +HETATM28813 H2 HOH B5349 -6.677 43.098 -3.452 1.00 0.00 H +HETATM28814 O HOH B5350 -2.673 39.826 6.261 1.00 0.00 O +HETATM28815 H1 HOH B5350 -2.061 39.612 5.556 1.00 0.00 H +HETATM28816 H2 HOH B5350 -3.416 40.235 5.817 1.00 0.00 H +HETATM28817 O HOH B5351 -3.258 41.925 -8.406 1.00 0.00 O +HETATM28818 H1 HOH B5351 -3.261 42.474 -7.621 1.00 0.00 H +HETATM28819 H2 HOH B5351 -2.811 42.454 -9.067 1.00 0.00 H +HETATM28820 O HOH B5352 -2.364 49.954 3.075 1.00 0.00 O +HETATM28821 H1 HOH B5352 -2.389 50.133 2.134 1.00 0.00 H +HETATM28822 H2 HOH B5352 -1.484 49.609 3.230 1.00 0.00 H +HETATM28823 O HOH B5353 0.857 43.061 -0.735 1.00 0.00 O +HETATM28824 H1 HOH B5353 0.484 42.454 -1.374 1.00 0.00 H +HETATM28825 H2 HOH B5353 1.713 43.293 -1.095 1.00 0.00 H +HETATM28826 O HOH B5354 0.951 56.334 -9.415 1.00 0.00 O +HETATM28827 H1 HOH B5354 1.058 55.678 -10.104 1.00 0.00 H +HETATM28828 H2 HOH B5354 0.117 56.112 -9.000 1.00 0.00 H +HETATM28829 O HOH B5355 3.700 54.857 0.980 1.00 0.00 O +HETATM28830 H1 HOH B5355 3.956 53.968 0.736 1.00 0.00 H +HETATM28831 H2 HOH B5355 4.334 55.420 0.534 1.00 0.00 H +HETATM28832 O HOH B5356 4.626 55.064 4.239 1.00 0.00 O +HETATM28833 H1 HOH B5356 4.296 54.858 5.113 1.00 0.00 H +HETATM28834 H2 HOH B5356 4.186 54.439 3.663 1.00 0.00 H +HETATM28835 O HOH B5357 1.144 41.955 -10.871 1.00 0.00 O +HETATM28836 H1 HOH B5357 0.325 42.448 -10.916 1.00 0.00 H +HETATM28837 H2 HOH B5357 0.907 41.133 -10.442 1.00 0.00 H +HETATM28838 O HOH B5358 3.466 56.292 -8.184 1.00 0.00 O +HETATM28839 H1 HOH B5358 2.793 56.259 -8.864 1.00 0.00 H +HETATM28840 H2 HOH B5358 3.855 57.163 -8.273 1.00 0.00 H +HETATM28841 O HOH B5359 -6.210 51.262 4.986 1.00 0.00 O +HETATM28842 H1 HOH B5359 -6.259 51.503 5.911 1.00 0.00 H +HETATM28843 H2 HOH B5359 -5.344 51.559 4.707 1.00 0.00 H +HETATM28844 O HOH B5360 -12.577 43.995 2.321 1.00 0.00 O +HETATM28845 H1 HOH B5360 -13.314 44.201 2.897 1.00 0.00 H +HETATM28846 H2 HOH B5360 -11.875 44.576 2.613 1.00 0.00 H +HETATM28847 O HOH B5361 -23.489 55.707 7.851 1.00 0.00 O +HETATM28848 H1 HOH B5361 -23.352 55.461 8.766 1.00 0.00 H +HETATM28849 H2 HOH B5361 -24.329 55.310 7.619 1.00 0.00 H +HETATM28850 O HOH B5362 -8.325 44.378 2.626 1.00 0.00 O +HETATM28851 H1 HOH B5362 -8.291 44.324 3.581 1.00 0.00 H +HETATM28852 H2 HOH B5362 -8.919 45.108 2.449 1.00 0.00 H +HETATM28853 O HOH B5363 2.985 40.994 -6.878 1.00 0.00 O +HETATM28854 H1 HOH B5363 3.259 41.477 -7.658 1.00 0.00 H +HETATM28855 H2 HOH B5363 3.642 40.305 -6.779 1.00 0.00 H +HETATM28856 O HOH B5364 -12.102 56.239 15.631 1.00 0.00 O +HETATM28857 H1 HOH B5364 -11.421 56.911 15.661 1.00 0.00 H +HETATM28858 H2 HOH B5364 -11.918 55.746 14.831 1.00 0.00 H +HETATM28859 O HOH B5365 5.133 49.423 -9.206 1.00 0.00 O +HETATM28860 H1 HOH B5365 4.865 49.255 -10.109 1.00 0.00 H +HETATM28861 H2 HOH B5365 5.967 48.963 -9.113 1.00 0.00 H +HETATM28862 O HOH B5366 -24.243 40.093 -7.001 1.00 0.00 O +HETATM28863 H1 HOH B5366 -24.238 40.021 -7.956 1.00 0.00 H +HETATM28864 H2 HOH B5366 -23.698 39.365 -6.703 1.00 0.00 H +HETATM28865 O HOH B5367 -6.569 41.312 -11.130 1.00 0.00 O +HETATM28866 H1 HOH B5367 -6.554 41.122 -10.192 1.00 0.00 H +HETATM28867 H2 HOH B5367 -6.376 40.472 -11.548 1.00 0.00 H +HETATM28868 O HOH B5368 -16.526 44.468 15.686 1.00 0.00 O +HETATM28869 H1 HOH B5368 -16.151 44.553 16.562 1.00 0.00 H +HETATM28870 H2 HOH B5368 -17.009 43.642 15.710 1.00 0.00 H +HETATM28871 O HOH B5369 -3.280 42.661 14.573 1.00 0.00 O +HETATM28872 H1 HOH B5369 -2.743 42.080 15.112 1.00 0.00 H +HETATM28873 H2 HOH B5369 -2.666 43.317 14.242 1.00 0.00 H +HETATM28874 O HOH B5370 5.367 41.064 9.582 1.00 0.00 O +HETATM28875 H1 HOH B5370 5.600 40.412 8.921 1.00 0.00 H +HETATM28876 H2 HOH B5370 4.425 40.949 9.711 1.00 0.00 H +HETATM28877 O HOH B5371 2.029 49.943 16.525 1.00 0.00 O +HETATM28878 H1 HOH B5371 2.009 50.494 17.307 1.00 0.00 H +HETATM28879 H2 HOH B5371 1.881 50.551 15.800 1.00 0.00 H +HETATM28880 O HOH B5372 2.256 44.983 17.011 1.00 0.00 O +HETATM28881 H1 HOH B5372 1.432 44.586 16.729 1.00 0.00 H +HETATM28882 H2 HOH B5372 2.251 45.853 16.612 1.00 0.00 H +HETATM28883 O HOH B5373 3.695 54.823 7.046 1.00 0.00 O +HETATM28884 H1 HOH B5373 3.702 55.758 6.838 1.00 0.00 H +HETATM28885 H2 HOH B5373 2.817 54.660 7.389 1.00 0.00 H +HETATM28886 O HOH B5374 1.745 40.491 13.394 1.00 0.00 O +HETATM28887 H1 HOH B5374 1.515 39.902 12.676 1.00 0.00 H +HETATM28888 H2 HOH B5374 2.538 40.111 13.772 1.00 0.00 H +HETATM28889 O HOH B5375 -0.274 52.070 16.240 1.00 0.00 O +HETATM28890 H1 HOH B5375 -0.667 52.943 16.232 1.00 0.00 H +HETATM28891 H2 HOH B5375 -1.011 51.477 16.390 1.00 0.00 H +HETATM28892 O HOH B5376 -20.576 42.454 -11.609 1.00 0.00 O +HETATM28893 H1 HOH B5376 -21.213 42.912 -12.158 1.00 0.00 H +HETATM28894 H2 HOH B5376 -21.103 41.868 -11.067 1.00 0.00 H +HETATM28895 O HOH B5377 -3.634 43.716 7.102 1.00 0.00 O +HETATM28896 H1 HOH B5377 -3.509 43.766 6.155 1.00 0.00 H +HETATM28897 H2 HOH B5377 -2.763 43.867 7.468 1.00 0.00 H +HETATM28898 O HOH B5378 -7.536 41.024 13.945 1.00 0.00 O +HETATM28899 H1 HOH B5378 -6.896 40.409 14.305 1.00 0.00 H +HETATM28900 H2 HOH B5378 -7.249 41.881 14.260 1.00 0.00 H +HETATM28901 O HOH B5379 0.050 49.230 6.971 1.00 0.00 O +HETATM28902 H1 HOH B5379 0.881 49.445 7.395 1.00 0.00 H +HETATM28903 H2 HOH B5379 -0.618 49.571 7.566 1.00 0.00 H +HETATM28904 O HOH B5380 -0.414 41.481 10.217 1.00 0.00 O +HETATM28905 H1 HOH B5380 -1.288 41.760 10.492 1.00 0.00 H +HETATM28906 H2 HOH B5380 -0.371 40.555 10.456 1.00 0.00 H +HETATM28907 O HOH B5381 4.434 55.940 15.894 1.00 0.00 O +HETATM28908 H1 HOH B5381 5.043 56.669 15.779 1.00 0.00 H +HETATM28909 H2 HOH B5381 4.995 55.169 15.977 1.00 0.00 H +HETATM28910 O HOH B5382 4.986 46.280 8.597 1.00 0.00 O +HETATM28911 H1 HOH B5382 4.597 45.985 7.774 1.00 0.00 H +HETATM28912 H2 HOH B5382 4.654 45.667 9.253 1.00 0.00 H +HETATM28913 O HOH B5383 -2.056 40.417 -13.125 1.00 0.00 O +HETATM28914 H1 HOH B5383 -1.523 40.140 -12.380 1.00 0.00 H +HETATM28915 H2 HOH B5383 -1.420 40.631 -13.808 1.00 0.00 H +HETATM28916 O HOH B5384 -22.308 42.256 6.495 1.00 0.00 O +HETATM28917 H1 HOH B5384 -22.336 42.915 5.801 1.00 0.00 H +HETATM28918 H2 HOH B5384 -22.980 41.620 6.250 1.00 0.00 H +HETATM28919 O HOH B5385 -23.503 46.031 -12.240 1.00 0.00 O +HETATM28920 H1 HOH B5385 -23.174 46.485 -13.016 1.00 0.00 H +HETATM28921 H2 HOH B5385 -22.759 46.012 -11.639 1.00 0.00 H +HETATM28922 O HOH B5386 -20.251 53.489 30.616 1.00 0.00 O +HETATM28923 H1 HOH B5386 -20.351 54.238 31.203 1.00 0.00 H +HETATM28924 H2 HOH B5386 -19.706 52.872 31.104 1.00 0.00 H +HETATM28925 O HOH B5387 -4.970 56.818 20.317 1.00 0.00 O +HETATM28926 H1 HOH B5387 -5.065 55.940 20.687 1.00 0.00 H +HETATM28927 H2 HOH B5387 -5.735 56.923 19.752 1.00 0.00 H +HETATM28928 O HOH B5388 -12.487 51.782 28.936 1.00 0.00 O +HETATM28929 H1 HOH B5388 -13.082 51.059 29.135 1.00 0.00 H +HETATM28930 H2 HOH B5388 -11.615 51.390 28.964 1.00 0.00 H +HETATM28931 O HOH B5389 -18.493 46.783 25.556 1.00 0.00 O +HETATM28932 H1 HOH B5389 -18.958 45.986 25.303 1.00 0.00 H +HETATM28933 H2 HOH B5389 -18.469 47.310 24.757 1.00 0.00 H +HETATM28934 O HOH B5390 -23.736 53.887 25.391 1.00 0.00 O +HETATM28935 H1 HOH B5390 -24.559 54.207 25.019 1.00 0.00 H +HETATM28936 H2 HOH B5390 -23.463 53.186 24.800 1.00 0.00 H +HETATM28937 O HOH B5391 -13.146 51.162 22.559 1.00 0.00 O +HETATM28938 H1 HOH B5391 -13.730 51.612 23.169 1.00 0.00 H +HETATM28939 H2 HOH B5391 -12.693 50.511 23.095 1.00 0.00 H +HETATM28940 O HOH B5392 -2.292 49.318 23.191 1.00 0.00 O +HETATM28941 H1 HOH B5392 -2.381 49.552 22.267 1.00 0.00 H +HETATM28942 H2 HOH B5392 -1.633 49.925 23.529 1.00 0.00 H +HETATM28943 O HOH B5393 -18.757 53.500 25.805 1.00 0.00 O +HETATM28944 H1 HOH B5393 -18.607 53.531 26.750 1.00 0.00 H +HETATM28945 H2 HOH B5393 -19.618 53.900 25.685 1.00 0.00 H +HETATM28946 O HOH B5394 3.665 45.377 22.404 1.00 0.00 O +HETATM28947 H1 HOH B5394 2.725 45.497 22.268 1.00 0.00 H +HETATM28948 H2 HOH B5394 3.844 44.493 22.085 1.00 0.00 H +HETATM28949 O HOH B5395 -13.687 55.798 23.520 1.00 0.00 O +HETATM28950 H1 HOH B5395 -13.238 56.639 23.604 1.00 0.00 H +HETATM28951 H2 HOH B5395 -14.495 55.907 24.022 1.00 0.00 H +HETATM28952 O HOH B5396 4.428 49.753 32.628 1.00 0.00 O +HETATM28953 H1 HOH B5396 3.489 49.814 32.454 1.00 0.00 H +HETATM28954 H2 HOH B5396 4.485 49.410 33.520 1.00 0.00 H +HETATM28955 O HOH B5397 -6.394 54.270 27.520 1.00 0.00 O +HETATM28956 H1 HOH B5397 -7.120 54.178 26.903 1.00 0.00 H +HETATM28957 H2 HOH B5397 -6.668 53.770 28.289 1.00 0.00 H +HETATM28958 O HOH B5398 -10.842 54.492 17.390 1.00 0.00 O +HETATM28959 H1 HOH B5398 -11.471 53.791 17.561 1.00 0.00 H +HETATM28960 H2 HOH B5398 -11.294 55.077 16.782 1.00 0.00 H +HETATM28961 O HOH B5399 -22.783 47.682 21.993 1.00 0.00 O +HETATM28962 H1 HOH B5399 -22.459 46.894 21.558 1.00 0.00 H +HETATM28963 H2 HOH B5399 -21.997 48.108 22.336 1.00 0.00 H +HETATM28964 O HOH B5400 -19.994 41.509 33.493 1.00 0.00 O +HETATM28965 H1 HOH B5400 -20.925 41.646 33.319 1.00 0.00 H +HETATM28966 H2 HOH B5400 -19.604 41.385 32.628 1.00 0.00 H +HETATM28967 O HOH B5401 -9.217 40.494 25.727 1.00 0.00 O +HETATM28968 H1 HOH B5401 -9.607 41.242 25.275 1.00 0.00 H +HETATM28969 H2 HOH B5401 -9.282 39.774 25.100 1.00 0.00 H +HETATM28970 O HOH B5402 -8.953 53.849 29.950 1.00 0.00 O +HETATM28971 H1 HOH B5402 -9.562 53.795 30.687 1.00 0.00 H +HETATM28972 H2 HOH B5402 -9.504 54.070 29.199 1.00 0.00 H +HETATM28973 O HOH B5403 4.163 55.385 24.498 1.00 0.00 O +HETATM28974 H1 HOH B5403 4.077 55.963 23.740 1.00 0.00 H +HETATM28975 H2 HOH B5403 3.816 55.895 25.230 1.00 0.00 H +HETATM28976 O HOH B5404 -16.018 46.198 20.357 1.00 0.00 O +HETATM28977 H1 HOH B5404 -15.354 46.720 19.907 1.00 0.00 H +HETATM28978 H2 HOH B5404 -16.384 46.791 21.014 1.00 0.00 H +HETATM28979 O HOH B5405 -16.578 53.584 23.947 1.00 0.00 O +HETATM28980 H1 HOH B5405 -17.213 53.323 24.614 1.00 0.00 H +HETATM28981 H2 HOH B5405 -16.007 52.822 23.848 1.00 0.00 H +HETATM28982 O HOH B5406 -15.286 42.621 29.156 1.00 0.00 O +HETATM28983 H1 HOH B5406 -15.106 43.077 28.334 1.00 0.00 H +HETATM28984 H2 HOH B5406 -14.599 42.920 29.753 1.00 0.00 H +HETATM28985 O HOH B5407 -8.521 53.807 25.866 1.00 0.00 O +HETATM28986 H1 HOH B5407 -9.207 54.380 25.524 1.00 0.00 H +HETATM28987 H2 HOH B5407 -8.970 52.985 26.063 1.00 0.00 H +HETATM28988 O HOH B5408 -16.723 57.115 29.357 1.00 0.00 O +HETATM28989 H1 HOH B5408 -17.239 57.708 29.904 1.00 0.00 H +HETATM28990 H2 HOH B5408 -16.758 56.275 29.815 1.00 0.00 H +HETATM28991 O HOH B5409 -1.917 43.419 19.519 1.00 0.00 O +HETATM28992 H1 HOH B5409 -2.690 43.389 18.955 1.00 0.00 H +HETATM28993 H2 HOH B5409 -1.574 44.306 19.408 1.00 0.00 H +HETATM28994 O HOH B5410 -19.685 43.425 29.202 1.00 0.00 O +HETATM28995 H1 HOH B5410 -20.538 43.764 28.928 1.00 0.00 H +HETATM28996 H2 HOH B5410 -19.141 44.205 29.309 1.00 0.00 H +HETATM28997 O HOH B5411 -19.455 53.894 22.909 1.00 0.00 O +HETATM28998 H1 HOH B5411 -19.129 53.095 23.324 1.00 0.00 H +HETATM28999 H2 HOH B5411 -19.976 54.322 23.588 1.00 0.00 H +HETATM29000 O HOH B5412 -14.981 45.812 30.415 1.00 0.00 O +HETATM29001 H1 HOH B5412 -15.904 45.635 30.596 1.00 0.00 H +HETATM29002 H2 HOH B5412 -14.827 45.424 29.554 1.00 0.00 H +HETATM29003 O HOH B5413 -11.645 44.556 29.890 1.00 0.00 O +HETATM29004 H1 HOH B5413 -10.816 44.090 29.778 1.00 0.00 H +HETATM29005 H2 HOH B5413 -12.002 44.215 30.711 1.00 0.00 H +HETATM29006 O HOH B5414 -13.453 55.329 28.756 1.00 0.00 O +HETATM29007 H1 HOH B5414 -14.301 54.922 28.580 1.00 0.00 H +HETATM29008 H2 HOH B5414 -13.643 56.266 28.811 1.00 0.00 H +HETATM29009 O HOH B5415 -13.094 48.466 26.205 1.00 0.00 O +HETATM29010 H1 HOH B5415 -13.031 47.757 26.846 1.00 0.00 H +HETATM29011 H2 HOH B5415 -13.699 49.093 26.599 1.00 0.00 H +HETATM29012 O HOH B5416 -18.365 40.694 21.318 1.00 0.00 O +HETATM29013 H1 HOH B5416 -17.516 40.285 21.149 1.00 0.00 H +HETATM29014 H2 HOH B5416 -18.211 41.629 21.186 1.00 0.00 H +HETATM29015 O HOH B5417 -14.960 48.535 23.419 1.00 0.00 O +HETATM29016 H1 HOH B5417 -14.471 48.269 24.198 1.00 0.00 H +HETATM29017 H2 HOH B5417 -14.353 49.096 22.936 1.00 0.00 H +HETATM29018 O HOH B5418 -15.299 49.895 26.834 1.00 0.00 O +HETATM29019 H1 HOH B5418 -15.063 50.135 27.730 1.00 0.00 H +HETATM29020 H2 HOH B5418 -16.232 49.684 26.880 1.00 0.00 H +HETATM29021 O HOH B5419 -12.181 42.841 23.504 1.00 0.00 O +HETATM29022 H1 HOH B5419 -11.789 43.321 24.234 1.00 0.00 H +HETATM29023 H2 HOH B5419 -11.546 42.154 23.299 1.00 0.00 H +HETATM29024 O HOH B5420 -21.608 50.135 32.794 1.00 0.00 O +HETATM29025 H1 HOH B5420 -22.174 50.607 32.183 1.00 0.00 H +HETATM29026 H2 HOH B5420 -22.214 49.682 33.381 1.00 0.00 H +HETATM29027 O HOH B5421 -17.107 45.301 27.625 1.00 0.00 O +HETATM29028 H1 HOH B5421 -17.722 45.879 27.173 1.00 0.00 H +HETATM29029 H2 HOH B5421 -16.731 44.760 26.931 1.00 0.00 H +HETATM29030 O HOH B5422 -19.882 44.129 25.466 1.00 0.00 O +HETATM29031 H1 HOH B5422 -20.553 43.491 25.706 1.00 0.00 H +HETATM29032 H2 HOH B5422 -19.620 43.881 24.580 1.00 0.00 H +HETATM29033 O HOH B5423 -6.166 51.011 27.947 1.00 0.00 O +HETATM29034 H1 HOH B5423 -5.582 50.972 27.190 1.00 0.00 H +HETATM29035 H2 HOH B5423 -7.043 50.908 27.580 1.00 0.00 H +HETATM29036 O HOH B5424 -11.756 42.556 19.501 1.00 0.00 O +HETATM29037 H1 HOH B5424 -12.124 42.926 18.699 1.00 0.00 H +HETATM29038 H2 HOH B5424 -11.097 43.193 19.779 1.00 0.00 H +HETATM29039 O HOH B5425 -10.767 49.507 20.023 1.00 0.00 O +HETATM29040 H1 HOH B5425 -10.290 48.760 20.383 1.00 0.00 H +HETATM29041 H2 HOH B5425 -10.151 50.238 20.086 1.00 0.00 H +HETATM29042 O HOH B5426 -13.691 51.099 17.330 1.00 0.00 O +HETATM29043 H1 HOH B5426 -13.409 51.779 16.718 1.00 0.00 H +HETATM29044 H2 HOH B5426 -13.778 51.553 18.169 1.00 0.00 H +HETATM29045 O HOH B5427 -8.733 46.426 25.842 1.00 0.00 O +HETATM29046 H1 HOH B5427 -8.752 46.426 26.799 1.00 0.00 H +HETATM29047 H2 HOH B5427 -7.831 46.660 25.621 1.00 0.00 H +HETATM29048 O HOH B5428 -17.015 54.762 30.961 1.00 0.00 O +HETATM29049 H1 HOH B5428 -17.631 54.475 31.635 1.00 0.00 H +HETATM29050 H2 HOH B5428 -16.660 53.949 30.600 1.00 0.00 H +HETATM29051 O HOH B5429 -2.213 51.795 25.549 1.00 0.00 O +HETATM29052 H1 HOH B5429 -2.169 52.746 25.457 1.00 0.00 H +HETATM29053 H2 HOH B5429 -1.554 51.463 24.939 1.00 0.00 H +HETATM29054 O HOH B5430 -22.796 41.651 29.234 1.00 0.00 O +HETATM29055 H1 HOH B5430 -22.702 41.212 28.389 1.00 0.00 H +HETATM29056 H2 HOH B5430 -22.591 42.568 29.053 1.00 0.00 H +HETATM29057 O HOH B5431 -11.741 52.960 31.189 1.00 0.00 O +HETATM29058 H1 HOH B5431 -12.109 53.152 30.326 1.00 0.00 H +HETATM29059 H2 HOH B5431 -11.390 52.073 31.108 1.00 0.00 H +HETATM29060 O HOH B5432 -14.229 48.358 19.801 1.00 0.00 O +HETATM29061 H1 HOH B5432 -13.572 48.419 19.108 1.00 0.00 H +HETATM29062 H2 HOH B5432 -13.778 48.667 20.587 1.00 0.00 H +HETATM29063 O HOH B5433 -21.457 56.269 31.218 1.00 0.00 O +HETATM29064 H1 HOH B5433 -20.844 56.919 31.560 1.00 0.00 H +HETATM29065 H2 HOH B5433 -22.127 56.189 31.897 1.00 0.00 H +HETATM29066 O HOH B5434 -14.399 41.435 26.021 1.00 0.00 O +HETATM29067 H1 HOH B5434 -13.486 41.598 25.784 1.00 0.00 H +HETATM29068 H2 HOH B5434 -14.356 41.069 26.904 1.00 0.00 H +HETATM29069 O HOH B5435 -11.856 49.206 23.899 1.00 0.00 O +HETATM29070 H1 HOH B5435 -11.448 48.770 23.150 1.00 0.00 H +HETATM29071 H2 HOH B5435 -11.754 48.587 24.622 1.00 0.00 H +HETATM29072 O HOH B5436 -3.690 54.369 27.713 1.00 0.00 O +HETATM29073 H1 HOH B5436 -3.902 54.786 28.548 1.00 0.00 H +HETATM29074 H2 HOH B5436 -4.541 54.170 27.322 1.00 0.00 H +HETATM29075 O HOH B5437 -7.038 41.129 34.227 1.00 0.00 O +HETATM29076 H1 HOH B5437 -7.226 41.979 34.625 1.00 0.00 H +HETATM29077 H2 HOH B5437 -7.780 40.578 34.475 1.00 0.00 H +HETATM29078 O HOH B5438 -18.286 54.672 28.298 1.00 0.00 O +HETATM29079 H1 HOH B5438 -18.905 55.191 27.785 1.00 0.00 H +HETATM29080 H2 HOH B5438 -18.376 55.006 29.191 1.00 0.00 H +HETATM29081 O HOH B5439 -10.931 55.987 25.359 1.00 0.00 O +HETATM29082 H1 HOH B5439 -10.993 55.755 24.433 1.00 0.00 H +HETATM29083 H2 HOH B5439 -11.592 56.668 25.481 1.00 0.00 H +HETATM29084 O HOH B5440 -15.870 43.952 25.467 1.00 0.00 O +HETATM29085 H1 HOH B5440 -15.509 44.268 24.639 1.00 0.00 H +HETATM29086 H2 HOH B5440 -15.391 43.142 25.644 1.00 0.00 H +HETATM29087 O HOH B5441 -20.200 47.854 23.413 1.00 0.00 O +HETATM29088 H1 HOH B5441 -20.772 48.145 24.123 1.00 0.00 H +HETATM29089 H2 HOH B5441 -20.049 48.640 22.888 1.00 0.00 H +HETATM29090 O HOH B5442 -16.726 55.403 17.416 1.00 0.00 O +HETATM29091 H1 HOH B5442 -16.234 54.720 17.871 1.00 0.00 H +HETATM29092 H2 HOH B5442 -16.222 56.203 17.566 1.00 0.00 H +HETATM29093 O HOH B5443 -14.600 42.698 22.496 1.00 0.00 O +HETATM29094 H1 HOH B5443 -13.751 42.549 22.914 1.00 0.00 H +HETATM29095 H2 HOH B5443 -14.572 42.169 21.699 1.00 0.00 H +HETATM29096 O HOH B5444 -15.346 56.213 32.465 1.00 0.00 O +HETATM29097 H1 HOH B5444 -15.643 55.824 33.287 1.00 0.00 H +HETATM29098 H2 HOH B5444 -15.969 55.895 31.811 1.00 0.00 H +HETATM29099 O HOH B5445 -4.596 56.835 23.648 1.00 0.00 O +HETATM29100 H1 HOH B5445 -4.746 57.610 23.108 1.00 0.00 H +HETATM29101 H2 HOH B5445 -5.242 56.903 24.351 1.00 0.00 H +HETATM29102 O HOH B5446 0.555 55.134 26.442 1.00 0.00 O +HETATM29103 H1 HOH B5446 0.944 54.401 26.920 1.00 0.00 H +HETATM29104 H2 HOH B5446 0.956 55.095 25.574 1.00 0.00 H +HETATM29105 O HOH B5447 -18.630 51.364 29.141 1.00 0.00 O +HETATM29106 H1 HOH B5447 -18.862 51.583 30.044 1.00 0.00 H +HETATM29107 H2 HOH B5447 -17.787 51.794 29.000 1.00 0.00 H +HETATM29108 O HOH B5448 4.699 42.182 30.435 1.00 0.00 O +HETATM29109 H1 HOH B5448 4.818 42.537 31.316 1.00 0.00 H +HETATM29110 H2 HOH B5448 5.588 42.041 30.110 1.00 0.00 H +HETATM29111 O HOH B5449 -9.025 47.676 30.425 1.00 0.00 O +HETATM29112 H1 HOH B5449 -8.866 46.956 29.815 1.00 0.00 H +HETATM29113 H2 HOH B5449 -8.152 47.942 30.714 1.00 0.00 H +HETATM29114 O HOH B5450 -21.896 53.247 28.372 1.00 0.00 O +HETATM29115 H1 HOH B5450 -21.405 53.132 29.186 1.00 0.00 H +HETATM29116 H2 HOH B5450 -21.979 54.196 28.275 1.00 0.00 H +HETATM29117 O HOH B5451 -20.291 50.786 27.046 1.00 0.00 O +HETATM29118 H1 HOH B5451 -21.014 51.397 27.183 1.00 0.00 H +HETATM29119 H2 HOH B5451 -19.685 50.966 27.766 1.00 0.00 H +HETATM29120 O HOH B5452 -21.902 42.083 26.341 1.00 0.00 O +HETATM29121 H1 HOH B5452 -22.451 42.821 26.074 1.00 0.00 H +HETATM29122 H2 HOH B5452 -22.490 41.328 26.322 1.00 0.00 H +HETATM29123 O HOH B5453 -21.352 55.904 28.451 1.00 0.00 O +HETATM29124 H1 HOH B5453 -21.397 55.974 29.405 1.00 0.00 H +HETATM29125 H2 HOH B5453 -21.263 56.808 28.148 1.00 0.00 H +HETATM29126 O HOH B5454 -14.877 55.745 20.729 1.00 0.00 O +HETATM29127 H1 HOH B5454 -14.606 55.613 21.638 1.00 0.00 H +HETATM29128 H2 HOH B5454 -14.466 56.571 20.474 1.00 0.00 H +HETATM29129 O HOH B5455 -16.352 40.865 30.918 1.00 0.00 O +HETATM29130 H1 HOH B5455 -16.185 41.618 30.351 1.00 0.00 H +HETATM29131 H2 HOH B5455 -15.787 41.008 31.679 1.00 0.00 H +HETATM29132 O HOH B5456 -5.381 48.161 22.824 1.00 0.00 O +HETATM29133 H1 HOH B5456 -4.463 48.192 23.095 1.00 0.00 H +HETATM29134 H2 HOH B5456 -5.527 47.249 22.575 1.00 0.00 H +HETATM29135 O HOH B5457 -18.569 55.892 21.167 1.00 0.00 O +HETATM29136 H1 HOH B5457 -17.777 55.456 20.853 1.00 0.00 H +HETATM29137 H2 HOH B5457 -18.754 55.475 22.009 1.00 0.00 H +HETATM29138 O HOH B5458 -8.737 51.465 20.578 1.00 0.00 O +HETATM29139 H1 HOH B5458 -7.917 50.988 20.701 1.00 0.00 H +HETATM29140 H2 HOH B5458 -8.908 51.873 21.428 1.00 0.00 H +HETATM29141 O HOH B5459 -10.751 54.872 28.111 1.00 0.00 O +HETATM29142 H1 HOH B5459 -11.536 55.184 28.561 1.00 0.00 H +HETATM29143 H2 HOH B5459 -10.871 55.145 27.202 1.00 0.00 H +HETATM29144 O HOH B5460 -17.637 50.223 33.767 1.00 0.00 O +HETATM29145 H1 HOH B5460 -16.701 50.026 33.729 1.00 0.00 H +HETATM29146 H2 HOH B5460 -18.041 49.412 34.076 1.00 0.00 H +HETATM29147 O HOH B5461 -10.928 40.378 21.980 1.00 0.00 O +HETATM29148 H1 HOH B5461 -10.111 40.357 22.477 1.00 0.00 H +HETATM29149 H2 HOH B5461 -10.654 40.324 21.064 1.00 0.00 H +HETATM29150 O HOH B5462 -16.241 57.136 26.539 1.00 0.00 O +HETATM29151 H1 HOH B5462 -16.260 58.054 26.266 1.00 0.00 H +HETATM29152 H2 HOH B5462 -16.375 57.165 27.486 1.00 0.00 H +HETATM29153 O HOH B5463 -12.511 48.685 17.673 1.00 0.00 O +HETATM29154 H1 HOH B5463 -12.899 49.516 17.401 1.00 0.00 H +HETATM29155 H2 HOH B5463 -11.567 48.840 17.647 1.00 0.00 H +HETATM29156 O HOH B5464 -15.590 54.641 27.367 1.00 0.00 O +HETATM29157 H1 HOH B5464 -16.473 54.486 27.704 1.00 0.00 H +HETATM29158 H2 HOH B5464 -15.642 55.500 26.947 1.00 0.00 H +HETATM29159 O HOH B5465 1.404 55.391 32.450 1.00 0.00 O +HETATM29160 H1 HOH B5465 2.223 55.266 31.971 1.00 0.00 H +HETATM29161 H2 HOH B5465 1.459 54.778 33.183 1.00 0.00 H +HETATM29162 O HOH B5466 -9.640 44.844 23.591 1.00 0.00 O +HETATM29163 H1 HOH B5466 -9.084 44.068 23.522 1.00 0.00 H +HETATM29164 H2 HOH B5466 -9.104 45.483 24.061 1.00 0.00 H +HETATM29165 O HOH B5467 3.081 52.295 29.506 1.00 0.00 O +HETATM29166 H1 HOH B5467 2.596 51.475 29.593 1.00 0.00 H +HETATM29167 H2 HOH B5467 3.944 52.031 29.187 1.00 0.00 H +HETATM29168 O HOH B5468 -4.568 50.767 25.674 1.00 0.00 O +HETATM29169 H1 HOH B5468 -3.665 51.076 25.596 1.00 0.00 H +HETATM29170 H2 HOH B5468 -5.083 51.403 25.177 1.00 0.00 H +HETATM29171 O HOH B5469 -10.696 51.854 25.166 1.00 0.00 O +HETATM29172 H1 HOH B5469 -11.414 52.261 25.652 1.00 0.00 H +HETATM29173 H2 HOH B5469 -10.981 50.951 25.029 1.00 0.00 H +HETATM29174 O HOH B5470 -19.940 39.784 26.007 1.00 0.00 O +HETATM29175 H1 HOH B5470 -19.418 40.143 26.724 1.00 0.00 H +HETATM29176 H2 HOH B5470 -20.664 40.402 25.904 1.00 0.00 H +HETATM29177 O HOH B5471 -21.174 55.101 24.850 1.00 0.00 O +HETATM29178 H1 HOH B5471 -21.772 55.228 24.114 1.00 0.00 H +HETATM29179 H2 HOH B5471 -21.646 54.521 25.446 1.00 0.00 H +HETATM29180 O HOH B5472 -10.880 50.062 32.276 1.00 0.00 O +HETATM29181 H1 HOH B5472 -10.254 50.776 32.396 1.00 0.00 H +HETATM29182 H2 HOH B5472 -10.361 49.349 31.901 1.00 0.00 H +HETATM29183 O HOH B5473 4.430 46.566 31.972 1.00 0.00 O +HETATM29184 H1 HOH B5473 4.223 46.154 31.134 1.00 0.00 H +HETATM29185 H2 HOH B5473 3.606 46.965 32.253 1.00 0.00 H +HETATM29186 O HOH B5474 -22.178 42.247 31.875 1.00 0.00 O +HETATM29187 H1 HOH B5474 -22.386 41.829 31.039 1.00 0.00 H +HETATM29188 H2 HOH B5474 -21.613 42.984 31.640 1.00 0.00 H +HETATM29189 O HOH B5475 -4.018 41.006 31.249 1.00 0.00 O +HETATM29190 H1 HOH B5475 -3.127 40.879 30.923 1.00 0.00 H +HETATM29191 H2 HOH B5475 -4.044 41.923 31.524 1.00 0.00 H +HETATM29192 O HOH B5476 -13.164 53.045 26.486 1.00 0.00 O +HETATM29193 H1 HOH B5476 -12.879 53.000 27.398 1.00 0.00 H +HETATM29194 H2 HOH B5476 -13.903 53.653 26.495 1.00 0.00 H +HETATM29195 O HOH B5477 -19.083 56.411 18.099 1.00 0.00 O +HETATM29196 H1 HOH B5477 -18.174 56.215 18.328 1.00 0.00 H +HETATM29197 H2 HOH B5477 -19.277 55.825 17.368 1.00 0.00 H +HETATM29198 O HOH B5478 -18.411 41.110 27.694 1.00 0.00 O +HETATM29199 H1 HOH B5478 -17.663 41.705 27.738 1.00 0.00 H +HETATM29200 H2 HOH B5478 -19.170 41.664 27.878 1.00 0.00 H +HETATM29201 O HOH B5479 -10.335 49.116 26.887 1.00 0.00 O +HETATM29202 H1 HOH B5479 -11.286 49.042 26.805 1.00 0.00 H +HETATM29203 H2 HOH B5479 -9.995 48.333 26.453 1.00 0.00 H +HETATM29204 O HOH B5480 -6.446 53.709 30.995 1.00 0.00 O +HETATM29205 H1 HOH B5480 -7.399 53.729 31.075 1.00 0.00 H +HETATM29206 H2 HOH B5480 -6.127 53.958 31.863 1.00 0.00 H +HETATM29207 O HOH B5481 -6.408 44.592 17.189 1.00 0.00 O +HETATM29208 H1 HOH B5481 -7.320 44.860 17.305 1.00 0.00 H +HETATM29209 H2 HOH B5481 -6.174 44.173 18.018 1.00 0.00 H +HETATM29210 O HOH B5482 -18.290 51.570 19.981 1.00 0.00 O +HETATM29211 H1 HOH B5482 -19.110 52.063 19.944 1.00 0.00 H +HETATM29212 H2 HOH B5482 -17.652 52.192 20.330 1.00 0.00 H +HETATM29213 O HOH B5483 -8.276 50.561 26.437 1.00 0.00 O +HETATM29214 H1 HOH B5483 -9.065 50.172 26.814 1.00 0.00 H +HETATM29215 H2 HOH B5483 -8.039 49.976 25.718 1.00 0.00 H +HETATM29216 O HOH B5484 -12.492 51.755 19.995 1.00 0.00 O +HETATM29217 H1 HOH B5484 -12.776 51.777 20.908 1.00 0.00 H +HETATM29218 H2 HOH B5484 -12.088 50.894 19.889 1.00 0.00 H +HETATM29219 O HOH B5485 -17.990 43.692 23.133 1.00 0.00 O +HETATM29220 H1 HOH B5485 -17.548 43.975 23.933 1.00 0.00 H +HETATM29221 H2 HOH B5485 -17.595 44.222 22.440 1.00 0.00 H +HETATM29222 O HOH B5486 -3.379 56.631 18.341 1.00 0.00 O +HETATM29223 H1 HOH B5486 -3.022 57.505 18.182 1.00 0.00 H +HETATM29224 H2 HOH B5486 -3.967 56.744 19.087 1.00 0.00 H +HETATM29225 O HOH B5487 2.781 52.901 33.385 1.00 0.00 O +HETATM29226 H1 HOH B5487 3.129 52.315 34.057 1.00 0.00 H +HETATM29227 H2 HOH B5487 2.099 52.389 32.950 1.00 0.00 H +HETATM29228 O HOH B5488 4.110 50.749 26.496 1.00 0.00 O +HETATM29229 H1 HOH B5488 4.524 50.989 27.325 1.00 0.00 H +HETATM29230 H2 HOH B5488 4.530 51.312 25.846 1.00 0.00 H +HETATM29231 O HOH B5489 -17.940 49.055 26.523 1.00 0.00 O +HETATM29232 H1 HOH B5489 -18.718 49.610 26.466 1.00 0.00 H +HETATM29233 H2 HOH B5489 -18.179 48.257 26.051 1.00 0.00 H +HETATM29234 O HOH B5490 -6.398 50.010 21.195 1.00 0.00 O +HETATM29235 H1 HOH B5490 -5.808 50.754 21.320 1.00 0.00 H +HETATM29236 H2 HOH B5490 -6.146 49.387 21.876 1.00 0.00 H +HETATM29237 O HOH B5491 -9.808 51.146 29.360 1.00 0.00 O +HETATM29238 H1 HOH B5491 -9.059 51.736 29.271 1.00 0.00 H +HETATM29239 H2 HOH B5491 -9.530 50.339 28.926 1.00 0.00 H +HETATM29240 O HOH B5492 -13.839 44.651 27.940 1.00 0.00 O +HETATM29241 H1 HOH B5492 -13.925 45.322 27.262 1.00 0.00 H +HETATM29242 H2 HOH B5492 -12.992 44.829 28.348 1.00 0.00 H +HETATM29243 O HOH B5493 -16.370 53.615 21.142 1.00 0.00 O +HETATM29244 H1 HOH B5493 -15.688 54.229 20.871 1.00 0.00 H +HETATM29245 H2 HOH B5493 -16.446 53.742 22.088 1.00 0.00 H +HETATM29246 O HOH B5494 -6.515 45.611 23.175 1.00 0.00 O +HETATM29247 H1 HOH B5494 -5.598 45.426 22.973 1.00 0.00 H +HETATM29248 H2 HOH B5494 -7.004 45.221 22.451 1.00 0.00 H +HETATM29249 O HOH B5495 0.449 47.244 25.465 1.00 0.00 O +HETATM29250 H1 HOH B5495 0.559 46.545 24.820 1.00 0.00 H +HETATM29251 H2 HOH B5495 1.127 47.882 25.245 1.00 0.00 H +HETATM29252 O HOH B5496 -14.722 51.656 24.731 1.00 0.00 O +HETATM29253 H1 HOH B5496 -13.968 52.092 25.128 1.00 0.00 H +HETATM29254 H2 HOH B5496 -15.094 51.128 25.437 1.00 0.00 H +HETATM29255 O HOH B5497 -6.033 48.450 33.871 1.00 0.00 O +HETATM29256 H1 HOH B5497 -6.177 49.265 34.352 1.00 0.00 H +HETATM29257 H2 HOH B5497 -5.117 48.230 34.040 1.00 0.00 H +HETATM29258 O HOH B5498 -16.548 49.519 18.757 1.00 0.00 O +HETATM29259 H1 HOH B5498 -15.673 49.209 18.989 1.00 0.00 H +HETATM29260 H2 HOH B5498 -17.002 49.608 19.595 1.00 0.00 H +HETATM29261 O HOH B5499 2.761 53.304 23.431 1.00 0.00 O +HETATM29262 H1 HOH B5499 1.841 53.538 23.309 1.00 0.00 H +HETATM29263 H2 HOH B5499 3.159 54.088 23.809 1.00 0.00 H +HETATM29264 O HOH B5500 -18.996 45.665 21.395 1.00 0.00 O +HETATM29265 H1 HOH B5500 -18.434 46.407 21.172 1.00 0.00 H +HETATM29266 H2 HOH B5500 -19.245 45.818 22.307 1.00 0.00 H +HETATM29267 O HOH B5501 -0.785 51.090 20.196 1.00 0.00 O +HETATM29268 H1 HOH B5501 -1.677 51.436 20.178 1.00 0.00 H +HETATM29269 H2 HOH B5501 -0.260 51.758 19.755 1.00 0.00 H +HETATM29270 O HOH B5502 -6.649 48.829 31.386 1.00 0.00 O +HETATM29271 H1 HOH B5502 -6.164 49.654 31.388 1.00 0.00 H +HETATM29272 H2 HOH B5502 -6.609 48.525 32.293 1.00 0.00 H +HETATM29273 O HOH B5503 -7.313 44.105 20.549 1.00 0.00 O +HETATM29274 H1 HOH B5503 -7.049 43.242 20.868 1.00 0.00 H +HETATM29275 H2 HOH B5503 -8.039 43.927 19.950 1.00 0.00 H +HETATM29276 O HOH B5504 -15.072 44.563 33.534 1.00 0.00 O +HETATM29277 H1 HOH B5504 -15.894 44.580 33.044 1.00 0.00 H +HETATM29278 H2 HOH B5504 -15.341 44.524 34.452 1.00 0.00 H +HETATM29279 O HOH B5505 -14.087 49.701 29.453 1.00 0.00 O +HETATM29280 H1 HOH B5505 -13.531 48.929 29.345 1.00 0.00 H +HETATM29281 H2 HOH B5505 -14.189 49.792 30.401 1.00 0.00 H +HETATM29282 O HOH B5506 4.459 47.086 19.143 1.00 0.00 O +HETATM29283 H1 HOH B5506 4.498 46.792 20.053 1.00 0.00 H +HETATM29284 H2 HOH B5506 5.168 46.611 18.708 1.00 0.00 H +HETATM29285 O HOH B5507 -2.795 49.907 30.413 1.00 0.00 O +HETATM29286 H1 HOH B5507 -3.570 50.329 30.784 1.00 0.00 H +HETATM29287 H2 HOH B5507 -2.672 50.333 29.565 1.00 0.00 H +HETATM29288 O HOH B5508 -20.817 52.596 20.130 1.00 0.00 O +HETATM29289 H1 HOH B5508 -21.650 52.228 20.427 1.00 0.00 H +HETATM29290 H2 HOH B5508 -20.910 53.539 20.266 1.00 0.00 H +HETATM29291 O HOH B5509 -4.256 43.651 31.882 1.00 0.00 O +HETATM29292 H1 HOH B5509 -3.764 44.315 31.399 1.00 0.00 H +HETATM29293 H2 HOH B5509 -5.108 43.620 31.447 1.00 0.00 H +HETATM29294 O HOH B5510 -21.736 49.002 29.510 1.00 0.00 O +HETATM29295 H1 HOH B5510 -22.247 49.623 30.028 1.00 0.00 H +HETATM29296 H2 HOH B5510 -22.388 48.421 29.120 1.00 0.00 H +HETATM29297 O HOH B5511 -14.252 41.577 20.267 1.00 0.00 O +HETATM29298 H1 HOH B5511 -14.802 41.648 19.486 1.00 0.00 H +HETATM29299 H2 HOH B5511 -13.398 41.908 19.989 1.00 0.00 H +HETATM29300 O HOH B5512 0.396 45.884 34.001 1.00 0.00 O +HETATM29301 H1 HOH B5512 -0.543 45.844 33.819 1.00 0.00 H +HETATM29302 H2 HOH B5512 0.810 45.555 33.203 1.00 0.00 H +HETATM29303 O HOH B5513 -19.215 51.283 31.973 1.00 0.00 O +HETATM29304 H1 HOH B5513 -19.979 50.863 32.367 1.00 0.00 H +HETATM29305 H2 HOH B5513 -18.465 50.837 32.368 1.00 0.00 H +HETATM29306 O HOH B5514 -16.570 56.358 23.919 1.00 0.00 O +HETATM29307 H1 HOH B5514 -16.757 55.428 24.044 1.00 0.00 H +HETATM29308 H2 HOH B5514 -16.539 56.719 24.805 1.00 0.00 H +HETATM29309 O HOH B5515 -11.338 54.216 20.096 1.00 0.00 O +HETATM29310 H1 HOH B5515 -10.942 54.491 19.270 1.00 0.00 H +HETATM29311 H2 HOH B5515 -11.770 53.387 19.891 1.00 0.00 H +HETATM29312 O HOH B5516 -17.161 47.820 22.241 1.00 0.00 O +HETATM29313 H1 HOH B5516 -17.730 48.572 22.406 1.00 0.00 H +HETATM29314 H2 HOH B5516 -16.403 47.963 22.807 1.00 0.00 H +HETATM29315 O HOH B5517 5.744 47.979 28.277 1.00 0.00 O +HETATM29316 H1 HOH B5517 5.821 47.065 28.002 1.00 0.00 H +HETATM29317 H2 HOH B5517 4.922 48.278 27.889 1.00 0.00 H +HETATM29318 O HOH B5518 -3.307 49.454 18.869 1.00 0.00 O +HETATM29319 H1 HOH B5518 -2.839 48.831 19.424 1.00 0.00 H +HETATM29320 H2 HOH B5518 -2.827 49.445 18.040 1.00 0.00 H +HETATM29321 O HOH B5519 -17.463 44.384 32.326 1.00 0.00 O +HETATM29322 H1 HOH B5519 -17.945 44.936 31.711 1.00 0.00 H +HETATM29323 H2 HOH B5519 -18.090 44.199 33.025 1.00 0.00 H +HETATM29324 O HOH B5520 -8.220 56.649 23.768 1.00 0.00 O +HETATM29325 H1 HOH B5520 -8.925 56.355 23.190 1.00 0.00 H +HETATM29326 H2 HOH B5520 -8.662 56.891 24.582 1.00 0.00 H +HETATM29327 O HOH B5521 -8.929 39.975 30.084 1.00 0.00 O +HETATM29328 H1 HOH B5521 -8.264 39.325 30.313 1.00 0.00 H +HETATM29329 H2 HOH B5521 -8.784 40.694 30.698 1.00 0.00 H +HETATM29330 O HOH B5522 -9.056 51.869 33.189 1.00 0.00 O +HETATM29331 H1 HOH B5522 -9.437 52.627 33.633 1.00 0.00 H +HETATM29332 H2 HOH B5522 -8.199 51.756 33.600 1.00 0.00 H +HETATM29333 O HOH B5523 -13.595 49.781 32.210 1.00 0.00 O +HETATM29334 H1 HOH B5523 -12.662 49.974 32.116 1.00 0.00 H +HETATM29335 H2 HOH B5523 -13.625 49.003 32.766 1.00 0.00 H +HETATM29336 O HOH B5524 -4.544 55.563 29.942 1.00 0.00 O +HETATM29337 H1 HOH B5524 -3.785 55.515 30.523 1.00 0.00 H +HETATM29338 H2 HOH B5524 -5.078 54.805 30.181 1.00 0.00 H +HETATM29339 O HOH B5525 2.558 51.722 18.716 1.00 0.00 O +HETATM29340 H1 HOH B5525 2.549 52.297 19.482 1.00 0.00 H +HETATM29341 H2 HOH B5525 3.262 51.098 18.891 1.00 0.00 H +HETATM29342 O HOH B5526 -8.538 43.125 18.348 1.00 0.00 O +HETATM29343 H1 HOH B5526 -7.979 42.349 18.310 1.00 0.00 H +HETATM29344 H2 HOH B5526 -8.883 43.216 17.460 1.00 0.00 H +HETATM29345 O HOH B5527 -13.853 46.992 32.782 1.00 0.00 O +HETATM29346 H1 HOH B5527 -13.828 46.138 33.214 1.00 0.00 H +HETATM29347 H2 HOH B5527 -14.231 46.814 31.921 1.00 0.00 H +HETATM29348 O HOH B5528 -23.250 45.868 26.496 1.00 0.00 O +HETATM29349 H1 HOH B5528 -23.723 46.135 25.708 1.00 0.00 H +HETATM29350 H2 HOH B5528 -22.451 46.395 26.487 1.00 0.00 H +HETATM29351 O HOH B5529 -10.405 55.346 22.646 1.00 0.00 O +HETATM29352 H1 HOH B5529 -10.254 54.408 22.532 1.00 0.00 H +HETATM29353 H2 HOH B5529 -10.989 55.584 21.926 1.00 0.00 H +HETATM29354 O HOH B5530 -22.204 44.491 28.945 1.00 0.00 O +HETATM29355 H1 HOH B5530 -22.680 44.832 28.188 1.00 0.00 H +HETATM29356 H2 HOH B5530 -22.528 45.005 29.684 1.00 0.00 H +HETATM29357 O HOH B5531 -10.512 46.553 19.325 1.00 0.00 O +HETATM29358 H1 HOH B5531 -11.304 47.016 19.049 1.00 0.00 H +HETATM29359 H2 HOH B5531 -10.821 45.908 19.961 1.00 0.00 H +HETATM29360 O HOH B5532 -11.281 44.940 21.519 1.00 0.00 O +HETATM29361 H1 HOH B5532 -10.689 44.931 22.271 1.00 0.00 H +HETATM29362 H2 HOH B5532 -11.974 44.322 21.752 1.00 0.00 H +HETATM29363 O HOH B5533 -15.205 45.252 22.603 1.00 0.00 O +HETATM29364 H1 HOH B5533 -15.521 45.485 21.730 1.00 0.00 H +HETATM29365 H2 HOH B5533 -14.953 44.332 22.530 1.00 0.00 H +HETATM29366 O HOH B5534 -21.125 55.298 20.065 1.00 0.00 O +HETATM29367 H1 HOH B5534 -20.736 55.956 19.489 1.00 0.00 H +HETATM29368 H2 HOH B5534 -20.572 55.306 20.846 1.00 0.00 H +HETATM29369 O HOH B5535 -11.516 41.866 26.463 1.00 0.00 O +HETATM29370 H1 HOH B5535 -10.738 41.370 26.719 1.00 0.00 H +HETATM29371 H2 HOH B5535 -11.733 42.388 27.235 1.00 0.00 H +HETATM29372 O HOH B5536 -23.757 54.557 19.288 1.00 0.00 O +HETATM29373 H1 HOH B5536 -24.386 55.268 19.407 1.00 0.00 H +HETATM29374 H2 HOH B5536 -22.906 54.957 19.465 1.00 0.00 H +HETATM29375 O HOH B5537 -4.286 42.846 18.273 1.00 0.00 O +HETATM29376 H1 HOH B5537 -3.939 42.162 17.700 1.00 0.00 H +HETATM29377 H2 HOH B5537 -5.147 42.522 18.538 1.00 0.00 H +HETATM29378 O HOH B5538 -23.590 56.501 32.772 1.00 0.00 O +HETATM29379 H1 HOH B5538 -24.194 56.067 33.375 1.00 0.00 H +HETATM29380 H2 HOH B5538 -24.065 57.276 32.473 1.00 0.00 H +HETATM29381 O HOH B5539 -13.939 41.258 32.577 1.00 0.00 O +HETATM29382 H1 HOH B5539 -13.773 41.286 33.520 1.00 0.00 H +HETATM29383 H2 HOH B5539 -13.664 42.118 32.260 1.00 0.00 H +HETATM29384 O HOH B5540 1.966 48.335 31.562 1.00 0.00 O +HETATM29385 H1 HOH B5540 1.560 49.202 31.582 1.00 0.00 H +HETATM29386 H2 HOH B5540 1.228 47.725 31.555 1.00 0.00 H +HETATM29387 O HOH B5541 -10.728 40.257 18.702 1.00 0.00 O +HETATM29388 H1 HOH B5541 -11.509 40.034 18.196 1.00 0.00 H +HETATM29389 H2 HOH B5541 -10.723 41.214 18.728 1.00 0.00 H +HETATM29390 O HOH B5542 -21.198 40.397 21.429 1.00 0.00 O +HETATM29391 H1 HOH B5542 -20.243 40.464 21.423 1.00 0.00 H +HETATM29392 H2 HOH B5542 -21.494 41.222 21.813 1.00 0.00 H +HETATM29393 O HOH B5543 -11.421 41.119 29.390 1.00 0.00 O +HETATM29394 H1 HOH B5543 -10.798 40.419 29.587 1.00 0.00 H +HETATM29395 H2 HOH B5543 -12.265 40.778 29.685 1.00 0.00 H +HETATM29396 O HOH B5544 -7.706 52.097 18.052 1.00 0.00 O +HETATM29397 H1 HOH B5544 -8.228 52.852 17.779 1.00 0.00 H +HETATM29398 H2 HOH B5544 -8.140 51.779 18.844 1.00 0.00 H +HETATM29399 O HOH B5545 -9.871 52.666 22.727 1.00 0.00 O +HETATM29400 H1 HOH B5545 -9.999 52.488 23.659 1.00 0.00 H +HETATM29401 H2 HOH B5545 -10.754 52.655 22.357 1.00 0.00 H +HETATM29402 O HOH B5546 -5.346 54.512 22.461 1.00 0.00 O +HETATM29403 H1 HOH B5546 -5.193 55.355 22.887 1.00 0.00 H +HETATM29404 H2 HOH B5546 -5.550 53.914 23.180 1.00 0.00 H +HETATM29405 O HOH B5547 2.981 40.124 29.688 1.00 0.00 O +HETATM29406 H1 HOH B5547 3.138 39.487 30.385 1.00 0.00 H +HETATM29407 H2 HOH B5547 3.565 40.854 29.894 1.00 0.00 H +HETATM29408 O HOH B5548 0.848 54.680 18.208 1.00 0.00 O +HETATM29409 H1 HOH B5548 0.946 53.900 17.661 1.00 0.00 H +HETATM29410 H2 HOH B5548 0.065 55.115 17.867 1.00 0.00 H +HETATM29411 O HOH B5549 -16.014 43.992 18.715 1.00 0.00 O +HETATM29412 H1 HOH B5549 -15.923 44.635 19.418 1.00 0.00 H +HETATM29413 H2 HOH B5549 -16.835 43.538 18.909 1.00 0.00 H +HETATM29414 O HOH B5550 -2.006 54.444 25.543 1.00 0.00 O +HETATM29415 H1 HOH B5550 -2.632 54.480 26.266 1.00 0.00 H +HETATM29416 H2 HOH B5550 -1.234 54.906 25.871 1.00 0.00 H +HETATM29417 O HOH B5551 -20.931 45.995 18.760 1.00 0.00 O +HETATM29418 H1 HOH B5551 -20.369 46.662 18.365 1.00 0.00 H +HETATM29419 H2 HOH B5551 -20.396 45.613 19.456 1.00 0.00 H +HETATM29420 O HOH B5552 -6.113 52.412 24.291 1.00 0.00 O +HETATM29421 H1 HOH B5552 -6.665 51.784 23.825 1.00 0.00 H +HETATM29422 H2 HOH B5552 -6.713 52.864 24.884 1.00 0.00 H +HETATM29423 O HOH B5553 -24.235 43.373 22.692 1.00 0.00 O +HETATM29424 H1 HOH B5553 -24.380 42.459 22.450 1.00 0.00 H +HETATM29425 H2 HOH B5553 -24.299 43.381 23.647 1.00 0.00 H +HETATM29426 O HOH B5554 -15.888 52.471 29.630 1.00 0.00 O +HETATM29427 H1 HOH B5554 -15.614 53.025 28.900 1.00 0.00 H +HETATM29428 H2 HOH B5554 -15.123 51.927 29.819 1.00 0.00 H +HETATM29429 O HOH B5555 -5.885 47.842 18.462 1.00 0.00 O +HETATM29430 H1 HOH B5555 -5.172 48.196 18.993 1.00 0.00 H +HETATM29431 H2 HOH B5555 -6.321 48.614 18.100 1.00 0.00 H +HETATM29432 O HOH B5556 -15.286 40.990 18.030 1.00 0.00 O +HETATM29433 H1 HOH B5556 -15.970 40.320 18.006 1.00 0.00 H +HETATM29434 H2 HOH B5556 -15.699 41.768 17.657 1.00 0.00 H +HETATM29435 O HOH B5557 -11.539 56.675 30.720 1.00 0.00 O +HETATM29436 H1 HOH B5557 -11.907 55.795 30.792 1.00 0.00 H +HETATM29437 H2 HOH B5557 -12.178 57.160 30.197 1.00 0.00 H +HETATM29438 O HOH B5558 -9.701 47.610 22.210 1.00 0.00 O +HETATM29439 H1 HOH B5558 -9.009 47.489 21.560 1.00 0.00 H +HETATM29440 H2 HOH B5558 -9.972 46.721 22.439 1.00 0.00 H +HETATM29441 O HOH B5559 -12.129 46.160 24.732 1.00 0.00 O +HETATM29442 H1 HOH B5559 -11.308 45.733 24.489 1.00 0.00 H +HETATM29443 H2 HOH B5559 -12.795 45.716 24.207 1.00 0.00 H +HETATM29444 O HOH B5560 0.589 54.931 23.270 1.00 0.00 O +HETATM29445 H1 HOH B5560 -0.300 55.158 22.996 1.00 0.00 H +HETATM29446 H2 HOH B5560 1.120 55.684 23.012 1.00 0.00 H +HETATM29447 O HOH B5561 -4.995 47.360 29.647 1.00 0.00 O +HETATM29448 H1 HOH B5561 -4.808 47.793 28.814 1.00 0.00 H +HETATM29449 H2 HOH B5561 -5.392 48.042 30.189 1.00 0.00 H +HETATM29450 O HOH B5562 -0.935 47.914 31.455 1.00 0.00 O +HETATM29451 H1 HOH B5562 -1.309 48.282 30.654 1.00 0.00 H +HETATM29452 H2 HOH B5562 -1.301 47.031 31.507 1.00 0.00 H +HETATM29453 O HOH B5563 3.107 43.808 27.508 1.00 0.00 O +HETATM29454 H1 HOH B5563 2.965 44.108 26.611 1.00 0.00 H +HETATM29455 H2 HOH B5563 3.342 42.884 27.419 1.00 0.00 H +HETATM29456 O HOH B5564 -0.530 47.725 27.988 1.00 0.00 O +HETATM29457 H1 HOH B5564 -1.107 48.299 27.485 1.00 0.00 H +HETATM29458 H2 HOH B5564 0.131 47.438 27.358 1.00 0.00 H +HETATM29459 O HOH B5565 -0.232 41.164 27.797 1.00 0.00 O +HETATM29460 H1 HOH B5565 -1.148 41.283 28.047 1.00 0.00 H +HETATM29461 H2 HOH B5565 -0.262 40.556 27.059 1.00 0.00 H +HETATM29462 O HOH B5566 -4.984 51.838 18.563 1.00 0.00 O +HETATM29463 H1 HOH B5566 -5.927 51.933 18.428 1.00 0.00 H +HETATM29464 H2 HOH B5566 -4.811 50.911 18.396 1.00 0.00 H +HETATM29465 O HOH B5567 -5.749 44.704 29.363 1.00 0.00 O +HETATM29466 H1 HOH B5567 -5.179 44.297 28.710 1.00 0.00 H +HETATM29467 H2 HOH B5567 -5.375 45.575 29.499 1.00 0.00 H +HETATM29468 O HOH B5568 3.389 42.599 20.804 1.00 0.00 O +HETATM29469 H1 HOH B5568 3.844 41.832 20.456 1.00 0.00 H +HETATM29470 H2 HOH B5568 2.669 42.749 20.192 1.00 0.00 H +HETATM29471 O HOH B5569 -8.502 46.831 17.515 1.00 0.00 O +HETATM29472 H1 HOH B5569 -9.169 46.666 18.182 1.00 0.00 H +HETATM29473 H2 HOH B5569 -7.915 47.471 17.916 1.00 0.00 H +HETATM29474 O HOH B5570 1.568 45.250 31.623 1.00 0.00 O +HETATM29475 H1 HOH B5570 1.787 45.653 30.783 1.00 0.00 H +HETATM29476 H2 HOH B5570 1.391 44.334 31.411 1.00 0.00 H +HETATM29477 O HOH B5571 1.079 46.784 22.354 1.00 0.00 O +HETATM29478 H1 HOH B5571 0.514 46.021 22.233 1.00 0.00 H +HETATM29479 H2 HOH B5571 1.392 46.993 21.473 1.00 0.00 H +HETATM29480 O HOH B5572 -7.664 46.820 20.741 1.00 0.00 O +HETATM29481 H1 HOH B5572 -7.175 47.329 20.094 1.00 0.00 H +HETATM29482 H2 HOH B5572 -7.587 45.914 20.441 1.00 0.00 H +HETATM29483 O HOH B5573 -18.941 48.739 30.201 1.00 0.00 O +HETATM29484 H1 HOH B5573 -19.827 48.658 30.553 1.00 0.00 H +HETATM29485 H2 HOH B5573 -18.965 49.537 29.672 1.00 0.00 H +HETATM29486 O HOH B5574 5.161 40.514 20.231 1.00 0.00 O +HETATM29487 H1 HOH B5574 5.824 40.577 19.544 1.00 0.00 H +HETATM29488 H2 HOH B5574 4.771 39.648 20.109 1.00 0.00 H +HETATM29489 O HOH B5575 -5.251 51.135 30.691 1.00 0.00 O +HETATM29490 H1 HOH B5575 -5.641 51.213 29.820 1.00 0.00 H +HETATM29491 H2 HOH B5575 -5.609 51.874 31.182 1.00 0.00 H +HETATM29492 O HOH B5576 -23.813 43.251 18.961 1.00 0.00 O +HETATM29493 H1 HOH B5576 -23.468 43.756 18.225 1.00 0.00 H +HETATM29494 H2 HOH B5576 -24.752 43.184 18.787 1.00 0.00 H +HETATM29495 O HOH B5577 -4.543 51.976 21.695 1.00 0.00 O +HETATM29496 H1 HOH B5577 -4.084 52.136 22.519 1.00 0.00 H +HETATM29497 H2 HOH B5577 -4.817 52.844 21.400 1.00 0.00 H +HETATM29498 O HOH B5578 1.189 50.946 32.330 1.00 0.00 O +HETATM29499 H1 HOH B5578 0.747 50.411 32.989 1.00 0.00 H +HETATM29500 H2 HOH B5578 0.487 51.456 31.925 1.00 0.00 H +HETATM29501 O HOH B5579 -22.676 54.377 22.509 1.00 0.00 O +HETATM29502 H1 HOH B5579 -23.298 54.327 21.782 1.00 0.00 H +HETATM29503 H2 HOH B5579 -22.610 53.478 22.830 1.00 0.00 H +HETATM29504 O HOH B5580 -3.105 40.570 25.438 1.00 0.00 O +HETATM29505 H1 HOH B5580 -2.972 40.914 26.321 1.00 0.00 H +HETATM29506 H2 HOH B5580 -3.780 39.899 25.542 1.00 0.00 H +HETATM29507 O HOH B5581 -1.009 44.859 28.670 1.00 0.00 O +HETATM29508 H1 HOH B5581 -0.607 45.695 28.432 1.00 0.00 H +HETATM29509 H2 HOH B5581 -0.268 44.279 28.848 1.00 0.00 H +HETATM29510 O HOH B5582 -24.198 51.647 28.461 1.00 0.00 O +HETATM29511 H1 HOH B5582 -23.931 51.419 29.351 1.00 0.00 H +HETATM29512 H2 HOH B5582 -23.472 52.167 28.118 1.00 0.00 H +HETATM29513 O HOH B5583 -7.718 49.383 23.955 1.00 0.00 O +HETATM29514 H1 HOH B5583 -8.086 48.916 23.204 1.00 0.00 H +HETATM29515 H2 HOH B5583 -6.814 49.075 24.010 1.00 0.00 H +HETATM29516 O HOH B5584 -24.341 46.149 24.144 1.00 0.00 O +HETATM29517 H1 HOH B5584 -24.919 45.708 23.520 1.00 0.00 H +HETATM29518 H2 HOH B5584 -23.663 46.551 23.600 1.00 0.00 H +HETATM29519 O HOH B5585 -18.961 41.453 30.956 1.00 0.00 O +HETATM29520 H1 HOH B5585 -18.019 41.360 30.809 1.00 0.00 H +HETATM29521 H2 HOH B5585 -19.252 42.059 30.275 1.00 0.00 H +HETATM29522 O HOH B5586 -12.331 43.603 17.164 1.00 0.00 O +HETATM29523 H1 HOH B5586 -12.923 44.326 16.957 1.00 0.00 H +HETATM29524 H2 HOH B5586 -11.656 43.644 16.486 1.00 0.00 H +HETATM29525 O HOH B5587 -3.138 41.544 27.905 1.00 0.00 O +HETATM29526 H1 HOH B5587 -3.315 41.562 28.845 1.00 0.00 H +HETATM29527 H2 HOH B5587 -3.274 42.447 27.618 1.00 0.00 H +HETATM29528 O HOH B5588 -2.255 46.038 33.316 1.00 0.00 O +HETATM29529 H1 HOH B5588 -2.796 46.632 33.836 1.00 0.00 H +HETATM29530 H2 HOH B5588 -2.691 45.998 32.465 1.00 0.00 H +HETATM29531 O HOH B5589 3.623 41.358 26.151 1.00 0.00 O +HETATM29532 H1 HOH B5589 3.297 40.588 26.616 1.00 0.00 H +HETATM29533 H2 HOH B5589 3.214 41.308 25.287 1.00 0.00 H +HETATM29534 O HOH B5590 5.660 49.170 24.202 1.00 0.00 O +HETATM29535 H1 HOH B5590 4.724 49.068 24.374 1.00 0.00 H +HETATM29536 H2 HOH B5590 5.800 48.725 23.367 1.00 0.00 H +HETATM29537 O HOH B5591 -12.232 47.270 29.077 1.00 0.00 O +HETATM29538 H1 HOH B5591 -11.292 47.245 28.898 1.00 0.00 H +HETATM29539 H2 HOH B5591 -12.405 46.464 29.563 1.00 0.00 H +HETATM29540 O HOH B5592 -2.115 52.176 28.338 1.00 0.00 O +HETATM29541 H1 HOH B5592 -2.620 52.968 28.154 1.00 0.00 H +HETATM29542 H2 HOH B5592 -2.164 51.667 27.529 1.00 0.00 H +HETATM29543 O HOH B5593 -21.735 48.741 25.489 1.00 0.00 O +HETATM29544 H1 HOH B5593 -21.312 48.943 26.324 1.00 0.00 H +HETATM29545 H2 HOH B5593 -22.601 49.142 25.556 1.00 0.00 H +HETATM29546 O HOH B5594 3.132 45.772 29.531 1.00 0.00 O +HETATM29547 H1 HOH B5594 3.263 44.947 29.063 1.00 0.00 H +HETATM29548 H2 HOH B5594 3.061 46.431 28.840 1.00 0.00 H +HETATM29549 O HOH B5595 -18.306 43.319 20.190 1.00 0.00 O +HETATM29550 H1 HOH B5595 -18.659 44.183 20.404 1.00 0.00 H +HETATM29551 H2 HOH B5595 -18.996 42.900 19.675 1.00 0.00 H +HETATM29552 O HOH B5596 -4.209 43.063 24.029 1.00 0.00 O +HETATM29553 H1 HOH B5596 -3.583 42.497 24.482 1.00 0.00 H +HETATM29554 H2 HOH B5596 -4.943 43.144 24.637 1.00 0.00 H +HETATM29555 O HOH B5597 -18.485 50.095 22.219 1.00 0.00 O +HETATM29556 H1 HOH B5597 -18.736 50.651 22.957 1.00 0.00 H +HETATM29557 H2 HOH B5597 -18.499 50.680 21.462 1.00 0.00 H +HETATM29558 O HOH B5598 -8.420 55.759 17.530 1.00 0.00 O +HETATM29559 H1 HOH B5598 -9.302 55.421 17.683 1.00 0.00 H +HETATM29560 H2 HOH B5598 -7.981 55.067 17.035 1.00 0.00 H +HETATM29561 O HOH B5599 -2.207 47.582 25.490 1.00 0.00 O +HETATM29562 H1 HOH B5599 -1.293 47.298 25.458 1.00 0.00 H +HETATM29563 H2 HOH B5599 -2.244 48.338 24.904 1.00 0.00 H +HETATM29564 O HOH B5600 0.015 50.712 24.093 1.00 0.00 O +HETATM29565 H1 HOH B5600 0.323 51.159 24.881 1.00 0.00 H +HETATM29566 H2 HOH B5600 0.727 50.820 23.462 1.00 0.00 H +HETATM29567 O HOH B5601 2.739 47.737 27.614 1.00 0.00 O +HETATM29568 H1 HOH B5601 2.298 48.474 28.037 1.00 0.00 H +HETATM29569 H2 HOH B5601 2.914 48.042 26.723 1.00 0.00 H +HETATM29570 O HOH B5602 0.059 48.047 17.021 1.00 0.00 O +HETATM29571 H1 HOH B5602 0.628 48.647 16.539 1.00 0.00 H +HETATM29572 H2 HOH B5602 0.578 47.783 17.781 1.00 0.00 H +HETATM29573 O HOH B5603 -3.926 45.539 22.806 1.00 0.00 O +HETATM29574 H1 HOH B5603 -3.682 44.753 23.294 1.00 0.00 H +HETATM29575 H2 HOH B5603 -3.091 45.914 22.523 1.00 0.00 H +HETATM29576 O HOH B5604 -9.301 42.924 28.828 1.00 0.00 O +HETATM29577 H1 HOH B5604 -8.441 42.516 28.725 1.00 0.00 H +HETATM29578 H2 HOH B5604 -9.795 42.310 29.372 1.00 0.00 H +HETATM29579 O HOH B5605 -23.117 46.625 31.018 1.00 0.00 O +HETATM29580 H1 HOH B5605 -24.005 46.552 31.365 1.00 0.00 H +HETATM29581 H2 HOH B5605 -22.824 47.495 31.288 1.00 0.00 H +HETATM29582 O HOH B5606 0.957 53.317 28.436 1.00 0.00 O +HETATM29583 H1 HOH B5606 0.661 54.045 28.982 1.00 0.00 H +HETATM29584 H2 HOH B5606 1.747 52.997 28.872 1.00 0.00 H +HETATM29585 O HOH B5607 0.416 41.929 22.754 1.00 0.00 O +HETATM29586 H1 HOH B5607 -0.188 41.186 22.767 1.00 0.00 H +HETATM29587 H2 HOH B5607 1.286 41.530 22.759 1.00 0.00 H +HETATM29588 O HOH B5608 -4.954 54.982 32.948 1.00 0.00 O +HETATM29589 H1 HOH B5608 -4.139 54.487 32.861 1.00 0.00 H +HETATM29590 H2 HOH B5608 -4.672 55.868 33.176 1.00 0.00 H +HETATM29591 O HOH B5609 3.394 53.413 20.702 1.00 0.00 O +HETATM29592 H1 HOH B5609 3.367 53.656 21.627 1.00 0.00 H +HETATM29593 H2 HOH B5609 3.529 54.241 20.240 1.00 0.00 H +HETATM29594 O HOH B5610 -19.203 54.333 33.233 1.00 0.00 O +HETATM29595 H1 HOH B5610 -18.531 54.251 33.909 1.00 0.00 H +HETATM29596 H2 HOH B5610 -19.952 54.722 33.684 1.00 0.00 H +HETATM29597 O HOH B5611 0.133 43.600 25.192 1.00 0.00 O +HETATM29598 H1 HOH B5611 0.294 42.940 24.518 1.00 0.00 H +HETATM29599 H2 HOH B5611 0.997 43.777 25.566 1.00 0.00 H +HETATM29600 O HOH B5612 3.520 55.774 18.669 1.00 0.00 O +HETATM29601 H1 HOH B5612 2.691 55.309 18.550 1.00 0.00 H +HETATM29602 H2 HOH B5612 3.898 55.818 17.791 1.00 0.00 H +HETATM29603 O HOH B5613 -2.951 45.773 30.581 1.00 0.00 O +HETATM29604 H1 HOH B5613 -3.627 46.268 30.118 1.00 0.00 H +HETATM29605 H2 HOH B5613 -2.333 45.514 29.897 1.00 0.00 H +HETATM29606 O HOH B5614 -19.966 50.684 17.903 1.00 0.00 O +HETATM29607 H1 HOH B5614 -20.672 51.257 18.202 1.00 0.00 H +HETATM29608 H2 HOH B5614 -19.248 50.848 18.515 1.00 0.00 H +HETATM29609 O HOH B5615 -6.423 56.989 28.151 1.00 0.00 O +HETATM29610 H1 HOH B5615 -6.466 56.053 27.954 1.00 0.00 H +HETATM29611 H2 HOH B5615 -5.554 57.112 28.535 1.00 0.00 H +HETATM29612 O HOH B5616 1.109 51.778 26.261 1.00 0.00 O +HETATM29613 H1 HOH B5616 0.748 52.326 26.958 1.00 0.00 H +HETATM29614 H2 HOH B5616 1.908 51.408 26.636 1.00 0.00 H +HETATM29615 O HOH B5617 2.866 44.784 24.916 1.00 0.00 O +HETATM29616 H1 HOH B5617 3.019 45.705 25.129 1.00 0.00 H +HETATM29617 H2 HOH B5617 3.189 44.689 24.020 1.00 0.00 H +HETATM29618 O HOH B5618 -1.113 40.283 31.080 1.00 0.00 O +HETATM29619 H1 HOH B5618 -0.668 39.576 30.613 1.00 0.00 H +HETATM29620 H2 HOH B5618 -0.423 40.919 31.267 1.00 0.00 H +HETATM29621 O HOH B5619 -23.457 52.012 20.368 1.00 0.00 O +HETATM29622 H1 HOH B5619 -23.605 52.674 19.693 1.00 0.00 H +HETATM29623 H2 HOH B5619 -24.127 51.348 20.204 1.00 0.00 H +HETATM29624 O HOH B5620 -8.110 45.477 28.660 1.00 0.00 O +HETATM29625 H1 HOH B5620 -7.216 45.167 28.800 1.00 0.00 H +HETATM29626 H2 HOH B5620 -8.645 44.684 28.681 1.00 0.00 H +HETATM29627 O HOH B5621 0.889 42.336 32.005 1.00 0.00 O +HETATM29628 H1 HOH B5621 1.788 42.012 32.069 1.00 0.00 H +HETATM29629 H2 HOH B5621 0.741 42.449 31.066 1.00 0.00 H +HETATM29630 O HOH B5622 1.665 49.584 29.276 1.00 0.00 O +HETATM29631 H1 HOH B5622 1.981 48.916 29.885 1.00 0.00 H +HETATM29632 H2 HOH B5622 0.728 49.652 29.460 1.00 0.00 H +HETATM29633 O HOH B5623 -1.351 48.248 20.360 1.00 0.00 O +HETATM29634 H1 HOH B5623 -1.157 49.184 20.305 1.00 0.00 H +HETATM29635 H2 HOH B5623 -0.934 47.964 21.174 1.00 0.00 H +HETATM29636 O HOH B5624 -5.975 41.581 21.362 1.00 0.00 O +HETATM29637 H1 HOH B5624 -6.200 40.846 21.932 1.00 0.00 H +HETATM29638 H2 HOH B5624 -5.019 41.621 21.389 1.00 0.00 H +HETATM29639 O HOH B5625 -4.462 48.181 26.921 1.00 0.00 O +HETATM29640 H1 HOH B5625 -4.462 49.065 26.554 1.00 0.00 H +HETATM29641 H2 HOH B5625 -3.758 47.729 26.458 1.00 0.00 H +HETATM29642 O HOH B5626 -23.393 51.598 23.321 1.00 0.00 O +HETATM29643 H1 HOH B5626 -23.566 51.383 22.404 1.00 0.00 H +HETATM29644 H2 HOH B5626 -23.534 50.776 23.791 1.00 0.00 H +HETATM29645 O HOH B5627 -5.827 46.049 25.801 1.00 0.00 O +HETATM29646 H1 HOH B5627 -5.685 46.119 24.857 1.00 0.00 H +HETATM29647 H2 HOH B5627 -5.513 46.881 26.154 1.00 0.00 H +HETATM29648 O HOH B5628 -6.789 41.931 28.554 1.00 0.00 O +HETATM29649 H1 HOH B5628 -6.836 41.739 29.491 1.00 0.00 H +HETATM29650 H2 HOH B5628 -6.930 41.086 28.129 1.00 0.00 H +HETATM29651 O HOH B5629 -1.284 45.859 19.141 1.00 0.00 O +HETATM29652 H1 HOH B5629 -1.254 46.777 19.410 1.00 0.00 H +HETATM29653 H2 HOH B5629 -1.795 45.862 18.332 1.00 0.00 H +HETATM29654 O HOH B5630 5.628 43.126 25.590 1.00 0.00 O +HETATM29655 H1 HOH B5630 4.916 42.501 25.727 1.00 0.00 H +HETATM29656 H2 HOH B5630 5.252 43.974 25.824 1.00 0.00 H +HETATM29657 O HOH B5631 -16.449 40.743 23.916 1.00 0.00 O +HETATM29658 H1 HOH B5631 -15.986 41.218 24.606 1.00 0.00 H +HETATM29659 H2 HOH B5631 -16.760 41.426 23.322 1.00 0.00 H +HETATM29660 O HOH B5632 1.691 46.016 19.728 1.00 0.00 O +HETATM29661 H1 HOH B5632 2.404 46.290 19.151 1.00 0.00 H +HETATM29662 H2 HOH B5632 1.104 45.515 19.162 1.00 0.00 H +HETATM29663 O HOH B5633 5.033 49.591 18.071 1.00 0.00 O +HETATM29664 H1 HOH B5633 5.411 49.431 17.207 1.00 0.00 H +HETATM29665 H2 HOH B5633 4.516 48.806 18.256 1.00 0.00 H +HETATM29666 O HOH B5634 -2.608 53.175 19.239 1.00 0.00 O +HETATM29667 H1 HOH B5634 -2.598 53.521 18.347 1.00 0.00 H +HETATM29668 H2 HOH B5634 -3.416 52.664 19.289 1.00 0.00 H +HETATM29669 O HOH B5635 2.568 50.385 22.403 1.00 0.00 O +HETATM29670 H1 HOH B5635 2.925 51.250 22.601 1.00 0.00 H +HETATM29671 H2 HOH B5635 3.171 50.019 21.755 1.00 0.00 H +HETATM29672 O HOH B5636 -22.658 44.562 21.082 1.00 0.00 O +HETATM29673 H1 HOH B5636 -22.979 44.145 20.282 1.00 0.00 H +HETATM29674 H2 HOH B5636 -23.286 44.303 21.756 1.00 0.00 H +HETATM29675 O HOH B5637 3.517 42.753 17.644 1.00 0.00 O +HETATM29676 H1 HOH B5637 2.767 42.180 17.805 1.00 0.00 H +HETATM29677 H2 HOH B5637 3.199 43.630 17.855 1.00 0.00 H +HETATM29678 O HOH B5638 5.042 42.980 32.927 1.00 0.00 O +HETATM29679 H1 HOH B5638 4.865 42.199 33.452 1.00 0.00 H +HETATM29680 H2 HOH B5638 4.535 43.673 33.351 1.00 0.00 H +HETATM29681 O HOH B5639 -0.371 44.521 21.926 1.00 0.00 O +HETATM29682 H1 HOH B5639 -0.487 44.337 20.994 1.00 0.00 H +HETATM29683 H2 HOH B5639 -0.124 43.679 22.308 1.00 0.00 H +HETATM29684 O HOH B5640 -0.766 52.535 31.048 1.00 0.00 O +HETATM29685 H1 HOH B5640 -1.065 52.442 30.144 1.00 0.00 H +HETATM29686 H2 HOH B5640 -0.506 53.453 31.122 1.00 0.00 H +HETATM29687 O HOH B5641 -3.089 44.027 27.092 1.00 0.00 O +HETATM29688 H1 HOH B5641 -2.201 44.245 27.375 1.00 0.00 H +HETATM29689 H2 HOH B5641 -3.415 44.831 26.686 1.00 0.00 H +HETATM29690 O HOH B5642 -19.094 51.370 24.403 1.00 0.00 O +HETATM29691 H1 HOH B5642 -19.527 50.737 24.977 1.00 0.00 H +HETATM29692 H2 HOH B5642 -18.797 52.063 24.992 1.00 0.00 H +HETATM29693 O HOH B5643 -18.320 45.853 29.845 1.00 0.00 O +HETATM29694 H1 HOH B5643 -17.610 45.740 29.213 1.00 0.00 H +HETATM29695 H2 HOH B5643 -18.392 46.800 29.959 1.00 0.00 H +HETATM29696 O HOH B5644 -23.863 49.580 30.753 1.00 0.00 O +HETATM29697 H1 HOH B5644 -24.545 49.595 31.425 1.00 0.00 H +HETATM29698 H2 HOH B5644 -24.147 48.903 30.138 1.00 0.00 H +HETATM29699 O HOH B5645 -2.365 53.761 32.973 1.00 0.00 O +HETATM29700 H1 HOH B5645 -1.724 53.193 32.545 1.00 0.00 H +HETATM29701 H2 HOH B5645 -1.882 54.165 33.694 1.00 0.00 H +HETATM29702 O HOH B5646 -21.235 55.723 34.297 1.00 0.00 O +HETATM29703 H1 HOH B5646 -21.084 56.550 34.754 1.00 0.00 H +HETATM29704 H2 HOH B5646 -22.048 55.862 33.811 1.00 0.00 H +HETATM29705 O HOH B5647 -10.630 46.267 32.494 1.00 0.00 O +HETATM29706 H1 HOH B5647 -10.127 46.662 31.782 1.00 0.00 H +HETATM29707 H2 HOH B5647 -10.944 47.012 33.007 1.00 0.00 H +HETATM29708 O HOH B5648 -7.156 42.056 31.118 1.00 0.00 O +HETATM29709 H1 HOH B5648 -6.915 41.498 31.858 1.00 0.00 H +HETATM29710 H2 HOH B5648 -7.376 42.899 31.515 1.00 0.00 H +HETATM29711 O HOH B5649 3.102 48.110 24.232 1.00 0.00 O +HETATM29712 H1 HOH B5649 2.707 48.870 23.804 1.00 0.00 H +HETATM29713 H2 HOH B5649 3.081 47.423 23.566 1.00 0.00 H +HETATM29714 O HOH B5650 -19.733 48.020 17.216 1.00 0.00 O +HETATM29715 H1 HOH B5650 -19.822 48.956 17.395 1.00 0.00 H +HETATM29716 H2 HOH B5650 -18.792 47.854 17.271 1.00 0.00 H +HETATM29717 O HOH B5651 -20.793 45.108 31.578 1.00 0.00 O +HETATM29718 H1 HOH B5651 -20.085 45.561 31.119 1.00 0.00 H +HETATM29719 H2 HOH B5651 -21.525 45.725 31.559 1.00 0.00 H +HETATM29720 O HOH B5652 -22.662 44.373 34.217 1.00 0.00 O +HETATM29721 H1 HOH B5652 -23.104 43.927 33.494 1.00 0.00 H +HETATM29722 H2 HOH B5652 -23.291 45.031 34.513 1.00 0.00 H +HETATM29723 O HOH B5653 -20.586 42.953 22.396 1.00 0.00 O +HETATM29724 H1 HOH B5653 -19.632 43.030 22.429 1.00 0.00 H +HETATM29725 H2 HOH B5653 -20.869 43.698 21.866 1.00 0.00 H +HETATM29726 O HOH B5654 -0.052 55.132 30.288 1.00 0.00 O +HETATM29727 H1 HOH B5654 -0.634 55.861 30.075 1.00 0.00 H +HETATM29728 H2 HOH B5654 0.510 55.470 30.986 1.00 0.00 H +HETATM29729 O HOH B5655 -1.825 55.391 21.143 1.00 0.00 O +HETATM29730 H1 HOH B5655 -2.483 55.902 20.671 1.00 0.00 H +HETATM29731 H2 HOH B5655 -1.882 54.515 20.762 1.00 0.00 H +HETATM29732 O HOH B5656 -8.135 42.407 23.891 1.00 0.00 O +HETATM29733 H1 HOH B5656 -7.874 41.531 23.608 1.00 0.00 H +HETATM29734 H2 HOH B5656 -7.315 42.834 24.137 1.00 0.00 H +HETATM29735 O HOH B5657 -6.517 43.463 25.678 1.00 0.00 O +HETATM29736 H1 HOH B5657 -6.350 44.393 25.834 1.00 0.00 H +HETATM29737 H2 HOH B5657 -6.677 43.098 26.548 1.00 0.00 H +HETATM29738 O HOH B5658 -3.258 41.925 21.594 1.00 0.00 O +HETATM29739 H1 HOH B5658 -3.261 42.474 22.379 1.00 0.00 H +HETATM29740 H2 HOH B5658 -2.811 42.454 20.933 1.00 0.00 H +HETATM29741 O HOH B5659 -2.364 49.954 33.075 1.00 0.00 O +HETATM29742 H1 HOH B5659 -2.389 50.133 32.134 1.00 0.00 H +HETATM29743 H2 HOH B5659 -1.484 49.609 33.230 1.00 0.00 H +HETATM29744 O HOH B5660 0.857 43.061 29.265 1.00 0.00 O +HETATM29745 H1 HOH B5660 0.484 42.454 28.626 1.00 0.00 H +HETATM29746 H2 HOH B5660 1.713 43.293 28.905 1.00 0.00 H +HETATM29747 O HOH B5661 0.951 56.334 20.585 1.00 0.00 O +HETATM29748 H1 HOH B5661 1.058 55.678 19.896 1.00 0.00 H +HETATM29749 H2 HOH B5661 0.117 56.112 21.000 1.00 0.00 H +HETATM29750 O HOH B5662 3.700 54.857 30.980 1.00 0.00 O +HETATM29751 H1 HOH B5662 3.956 53.968 30.736 1.00 0.00 H +HETATM29752 H2 HOH B5662 4.334 55.420 30.534 1.00 0.00 H +HETATM29753 O HOH B5663 4.626 55.064 34.239 1.00 0.00 O +HETATM29754 H1 HOH B5663 4.296 54.858 35.113 1.00 0.00 H +HETATM29755 H2 HOH B5663 4.186 54.439 33.663 1.00 0.00 H +HETATM29756 O HOH B5664 1.144 41.955 19.129 1.00 0.00 O +HETATM29757 H1 HOH B5664 0.325 42.448 19.084 1.00 0.00 H +HETATM29758 H2 HOH B5664 0.907 41.133 19.558 1.00 0.00 H +HETATM29759 O HOH B5665 3.466 56.292 21.816 1.00 0.00 O +HETATM29760 H1 HOH B5665 2.793 56.259 21.136 1.00 0.00 H +HETATM29761 H2 HOH B5665 3.855 57.163 21.727 1.00 0.00 H +HETATM29762 O HOH B5666 -12.577 43.995 32.321 1.00 0.00 O +HETATM29763 H1 HOH B5666 -13.314 44.201 32.897 1.00 0.00 H +HETATM29764 H2 HOH B5666 -11.875 44.576 32.613 1.00 0.00 H +HETATM29765 O HOH B5667 -8.325 44.378 32.626 1.00 0.00 O +HETATM29766 H1 HOH B5667 -8.291 44.324 33.581 1.00 0.00 H +HETATM29767 H2 HOH B5667 -8.919 45.108 32.449 1.00 0.00 H +HETATM29768 O HOH B5668 2.985 40.994 23.122 1.00 0.00 O +HETATM29769 H1 HOH B5668 3.259 41.477 22.342 1.00 0.00 H +HETATM29770 H2 HOH B5668 3.642 40.305 23.221 1.00 0.00 H +HETATM29771 O HOH B5669 5.133 49.423 20.794 1.00 0.00 O +HETATM29772 H1 HOH B5669 4.865 49.255 19.891 1.00 0.00 H +HETATM29773 H2 HOH B5669 5.967 48.963 20.887 1.00 0.00 H +HETATM29774 O HOH B5670 -24.243 40.093 22.999 1.00 0.00 O +HETATM29775 H1 HOH B5670 -24.238 40.021 22.044 1.00 0.00 H +HETATM29776 H2 HOH B5670 -23.698 39.365 23.297 1.00 0.00 H +HETATM29777 O HOH B5671 -6.569 41.312 18.870 1.00 0.00 O +HETATM29778 H1 HOH B5671 -6.554 41.122 19.808 1.00 0.00 H +HETATM29779 H2 HOH B5671 -6.376 40.472 18.452 1.00 0.00 H +HETATM29780 O HOH B5672 -20.576 42.454 18.391 1.00 0.00 O +HETATM29781 H1 HOH B5672 -21.213 42.912 17.842 1.00 0.00 H +HETATM29782 H2 HOH B5672 -21.103 41.868 18.933 1.00 0.00 H +HETATM29783 O HOH B5673 -2.056 40.417 16.875 1.00 0.00 O +HETATM29784 H1 HOH B5673 -1.523 40.140 17.620 1.00 0.00 H +HETATM29785 H2 HOH B5673 -1.420 40.631 16.192 1.00 0.00 H +HETATM29786 O HOH B5674 -23.503 46.031 17.760 1.00 0.00 O +HETATM29787 H1 HOH B5674 -23.174 46.485 16.984 1.00 0.00 H +HETATM29788 H2 HOH B5674 -22.759 46.012 18.361 1.00 0.00 H +HETATM29789 O HOH B5675 9.749 -6.511 -29.384 1.00 0.00 O +HETATM29790 H1 HOH B5675 9.649 -5.762 -28.797 1.00 0.00 H +HETATM29791 H2 HOH B5675 10.294 -7.128 -28.896 1.00 0.00 H +HETATM29792 O HOH B5676 25.030 -3.182 -39.683 1.00 0.00 O +HETATM29793 H1 HOH B5676 24.935 -4.060 -39.313 1.00 0.00 H +HETATM29794 H2 HOH B5676 24.265 -3.077 -40.248 1.00 0.00 H +HETATM29795 O HOH B5677 26.916 -14.923 -13.214 1.00 0.00 O +HETATM29796 H1 HOH B5677 26.169 -15.232 -12.701 1.00 0.00 H +HETATM29797 H2 HOH B5677 26.548 -14.260 -13.798 1.00 0.00 H +HETATM29798 O HOH B5678 12.592 7.088 -39.012 1.00 0.00 O +HETATM29799 H1 HOH B5678 11.887 6.531 -38.682 1.00 0.00 H +HETATM29800 H2 HOH B5678 12.617 7.827 -38.404 1.00 0.00 H +HETATM29801 O HOH B5679 26.753 -19.037 -21.410 1.00 0.00 O +HETATM29802 H1 HOH B5679 26.593 -19.886 -21.822 1.00 0.00 H +HETATM29803 H2 HOH B5679 27.263 -18.548 -22.056 1.00 0.00 H +HETATM29804 O HOH B5680 12.339 -1.476 -21.675 1.00 0.00 O +HETATM29805 H1 HOH B5680 12.012 -0.821 -21.057 1.00 0.00 H +HETATM29806 H2 HOH B5680 13.281 -1.313 -21.720 1.00 0.00 H +HETATM29807 O HOH B5681 17.513 -8.218 -31.064 1.00 0.00 O +HETATM29808 H1 HOH B5681 16.918 -8.941 -30.865 1.00 0.00 H +HETATM29809 H2 HOH B5681 18.385 -8.610 -31.036 1.00 0.00 H +HETATM29810 O HOH B5682 11.507 -13.217 -34.444 1.00 0.00 O +HETATM29811 H1 HOH B5682 11.042 -14.014 -34.697 1.00 0.00 H +HETATM29812 H2 HOH B5682 11.531 -12.690 -35.243 1.00 0.00 H +HETATM29813 O HOH B5683 20.733 -2.358 -27.540 1.00 0.00 O +HETATM29814 H1 HOH B5683 19.922 -2.540 -28.015 1.00 0.00 H +HETATM29815 H2 HOH B5683 21.418 -2.414 -28.207 1.00 0.00 H +HETATM29816 O HOH B5684 6.264 -6.113 -34.609 1.00 0.00 O +HETATM29817 H1 HOH B5684 5.441 -5.793 -34.981 1.00 0.00 H +HETATM29818 H2 HOH B5684 6.537 -6.814 -35.200 1.00 0.00 H +HETATM29819 O HOH B5685 24.484 -1.573 -33.861 1.00 0.00 O +HETATM29820 H1 HOH B5685 24.097 -2.014 -33.104 1.00 0.00 H +HETATM29821 H2 HOH B5685 23.777 -1.030 -34.209 1.00 0.00 H +HETATM29822 O HOH B5686 14.692 -11.504 -25.319 1.00 0.00 O +HETATM29823 H1 HOH B5686 14.086 -11.937 -24.717 1.00 0.00 H +HETATM29824 H2 HOH B5686 15.022 -12.210 -25.875 1.00 0.00 H +HETATM29825 O HOH B5687 16.854 -8.838 -37.441 1.00 0.00 O +HETATM29826 H1 HOH B5687 16.270 -8.388 -36.831 1.00 0.00 H +HETATM29827 H2 HOH B5687 17.307 -9.489 -36.905 1.00 0.00 H +HETATM29828 O HOH B5688 23.095 -4.959 -25.237 1.00 0.00 O +HETATM29829 H1 HOH B5688 23.576 -5.042 -24.413 1.00 0.00 H +HETATM29830 H2 HOH B5688 23.760 -5.078 -25.915 1.00 0.00 H +HETATM29831 O HOH B5689 27.708 -10.682 -36.809 1.00 0.00 O +HETATM29832 H1 HOH B5689 27.619 -10.448 -37.733 1.00 0.00 H +HETATM29833 H2 HOH B5689 28.367 -10.075 -36.471 1.00 0.00 H +HETATM29834 O HOH B5690 11.243 -6.500 -34.195 1.00 0.00 O +HETATM29835 H1 HOH B5690 11.393 -6.469 -33.250 1.00 0.00 H +HETATM29836 H2 HOH B5690 10.382 -6.100 -34.315 1.00 0.00 H +HETATM29837 O HOH B5691 34.936 -1.226 -27.943 1.00 0.00 O +HETATM29838 H1 HOH B5691 35.276 -0.653 -27.255 1.00 0.00 H +HETATM29839 H2 HOH B5691 35.526 -1.088 -28.684 1.00 0.00 H +HETATM29840 O HOH B5692 8.161 -13.023 -14.298 1.00 0.00 O +HETATM29841 H1 HOH B5692 8.902 -12.611 -13.852 1.00 0.00 H +HETATM29842 H2 HOH B5692 8.491 -13.226 -15.173 1.00 0.00 H +HETATM29843 O HOH B5693 18.559 5.366 -28.947 1.00 0.00 O +HETATM29844 H1 HOH B5693 19.492 5.174 -29.036 1.00 0.00 H +HETATM29845 H2 HOH B5693 18.152 4.935 -29.698 1.00 0.00 H +HETATM29846 O HOH B5694 33.665 -14.623 -37.596 1.00 0.00 O +HETATM29847 H1 HOH B5694 32.725 -14.503 -37.732 1.00 0.00 H +HETATM29848 H2 HOH B5694 33.844 -15.507 -37.915 1.00 0.00 H +HETATM29849 O HOH B5695 23.991 1.173 -42.464 1.00 0.00 O +HETATM29850 H1 HOH B5695 23.337 1.863 -42.578 1.00 0.00 H +HETATM29851 H2 HOH B5695 23.907 0.631 -43.248 1.00 0.00 H +HETATM29852 O HOH B5696 16.313 -4.202 -36.480 1.00 0.00 O +HETATM29853 H1 HOH B5696 16.762 -3.361 -36.396 1.00 0.00 H +HETATM29854 H2 HOH B5696 15.505 -4.093 -35.978 1.00 0.00 H +HETATM29855 O HOH B5697 24.060 -15.329 -18.099 1.00 0.00 O +HETATM29856 H1 HOH B5697 23.743 -15.672 -17.264 1.00 0.00 H +HETATM29857 H2 HOH B5697 24.000 -16.070 -18.702 1.00 0.00 H +HETATM29858 O HOH B5698 34.428 -10.247 -27.372 1.00 0.00 O +HETATM29859 H1 HOH B5698 33.489 -10.186 -27.546 1.00 0.00 H +HETATM29860 H2 HOH B5698 34.485 -10.590 -26.480 1.00 0.00 H +HETATM29861 O HOH B5699 8.017 0.584 -39.299 1.00 0.00 O +HETATM29862 H1 HOH B5699 8.810 1.120 -39.298 1.00 0.00 H +HETATM29863 H2 HOH B5699 8.301 -0.266 -38.963 1.00 0.00 H +HETATM29864 O HOH B5700 23.606 -5.730 -32.480 1.00 0.00 O +HETATM29865 H1 HOH B5700 22.880 -5.822 -33.097 1.00 0.00 H +HETATM29866 H2 HOH B5700 23.332 -6.230 -31.711 1.00 0.00 H +HETATM29867 O HOH B5701 19.158 -5.508 -42.610 1.00 0.00 O +HETATM29868 H1 HOH B5701 18.529 -6.209 -42.439 1.00 0.00 H +HETATM29869 H2 HOH B5701 18.706 -4.923 -43.218 1.00 0.00 H +HETATM29870 O HOH B5702 22.561 1.842 -29.778 1.00 0.00 O +HETATM29871 H1 HOH B5702 22.906 2.718 -29.947 1.00 0.00 H +HETATM29872 H2 HOH B5702 23.291 1.254 -29.972 1.00 0.00 H +HETATM29873 O HOH B5703 17.388 2.932 -34.602 1.00 0.00 O +HETATM29874 H1 HOH B5703 17.318 3.696 -35.173 1.00 0.00 H +HETATM29875 H2 HOH B5703 17.704 2.232 -35.174 1.00 0.00 H +HETATM29876 O HOH B5704 20.159 5.863 -41.254 1.00 0.00 O +HETATM29877 H1 HOH B5704 20.783 5.857 -41.980 1.00 0.00 H +HETATM29878 H2 HOH B5704 20.600 5.378 -40.556 1.00 0.00 H +HETATM29879 O HOH B5705 7.217 -12.318 -38.007 1.00 0.00 O +HETATM29880 H1 HOH B5705 7.541 -13.106 -38.442 1.00 0.00 H +HETATM29881 H2 HOH B5705 8.003 -11.892 -37.664 1.00 0.00 H +HETATM29882 O HOH B5706 10.006 -18.491 -26.507 1.00 0.00 O +HETATM29883 H1 HOH B5706 9.075 -18.354 -26.681 1.00 0.00 H +HETATM29884 H2 HOH B5706 10.396 -18.615 -27.372 1.00 0.00 H +HETATM29885 O HOH B5707 22.606 -5.805 -14.760 1.00 0.00 O +HETATM29886 H1 HOH B5707 23.448 -6.203 -14.539 1.00 0.00 H +HETATM29887 H2 HOH B5707 22.769 -5.340 -15.581 1.00 0.00 H +HETATM29888 O HOH B5708 16.647 -18.005 -24.999 1.00 0.00 O +HETATM29889 H1 HOH B5708 16.385 -17.084 -25.006 1.00 0.00 H +HETATM29890 H2 HOH B5708 17.320 -18.058 -24.321 1.00 0.00 H +HETATM29891 O HOH B5709 20.783 -19.506 -34.273 1.00 0.00 O +HETATM29892 H1 HOH B5709 20.393 -18.758 -34.725 1.00 0.00 H +HETATM29893 H2 HOH B5709 20.718 -20.226 -34.900 1.00 0.00 H +HETATM29894 O HOH B5710 21.047 -6.151 -30.050 1.00 0.00 O +HETATM29895 H1 HOH B5710 20.438 -6.205 -29.313 1.00 0.00 H +HETATM29896 H2 HOH B5710 20.496 -5.930 -30.801 1.00 0.00 H +HETATM29897 O HOH B5711 12.503 6.740 -33.387 1.00 0.00 O +HETATM29898 H1 HOH B5711 12.720 7.623 -33.089 1.00 0.00 H +HETATM29899 H2 HOH B5711 12.645 6.764 -34.333 1.00 0.00 H +HETATM29900 O HOH B5712 17.905 -11.110 -16.185 1.00 0.00 O +HETATM29901 H1 HOH B5712 17.504 -10.359 -16.621 1.00 0.00 H +HETATM29902 H2 HOH B5712 18.614 -10.734 -15.663 1.00 0.00 H +HETATM29903 O HOH B5713 34.163 -4.615 -35.502 1.00 0.00 O +HETATM29904 H1 HOH B5713 34.077 -4.037 -36.260 1.00 0.00 H +HETATM29905 H2 HOH B5713 33.816 -4.105 -34.770 1.00 0.00 H +HETATM29906 O HOH B5714 13.982 -13.802 -39.643 1.00 0.00 O +HETATM29907 H1 HOH B5714 14.646 -13.280 -40.093 1.00 0.00 H +HETATM29908 H2 HOH B5714 13.616 -13.209 -38.986 1.00 0.00 H +HETATM29909 O HOH B5715 30.013 -10.775 -25.780 1.00 0.00 O +HETATM29910 H1 HOH B5715 30.349 -11.668 -25.850 1.00 0.00 H +HETATM29911 H2 HOH B5715 29.919 -10.627 -24.839 1.00 0.00 H +HETATM29912 O HOH B5716 13.422 -6.416 -36.053 1.00 0.00 O +HETATM29913 H1 HOH B5716 12.787 -6.677 -35.386 1.00 0.00 H +HETATM29914 H2 HOH B5716 13.993 -7.178 -36.152 1.00 0.00 H +HETATM29915 O HOH B5717 14.714 -17.379 -30.844 1.00 0.00 O +HETATM29916 H1 HOH B5717 14.894 -16.923 -31.666 1.00 0.00 H +HETATM29917 H2 HOH B5717 15.401 -17.080 -30.247 1.00 0.00 H +HETATM29918 O HOH B5718 21.479 -6.193 -34.134 1.00 0.00 O +HETATM29919 H1 HOH B5718 20.793 -5.620 -34.476 1.00 0.00 H +HETATM29920 H2 HOH B5718 21.030 -7.015 -33.937 1.00 0.00 H +HETATM29921 O HOH B5719 13.277 -2.885 -30.643 1.00 0.00 O +HETATM29922 H1 HOH B5719 12.761 -2.292 -30.096 1.00 0.00 H +HETATM29923 H2 HOH B5719 13.242 -3.725 -30.185 1.00 0.00 H +HETATM29924 O HOH B5720 28.083 -16.581 -40.481 1.00 0.00 O +HETATM29925 H1 HOH B5720 27.310 -16.611 -41.045 1.00 0.00 H +HETATM29926 H2 HOH B5720 28.426 -15.694 -40.592 1.00 0.00 H +HETATM29927 O HOH B5721 26.857 0.315 -28.198 1.00 0.00 O +HETATM29928 H1 HOH B5721 26.504 0.852 -27.488 1.00 0.00 H +HETATM29929 H2 HOH B5721 27.576 0.835 -28.558 1.00 0.00 H +HETATM29930 O HOH B5722 12.836 -11.983 -13.293 1.00 0.00 O +HETATM29931 H1 HOH B5722 12.988 -11.444 -12.517 1.00 0.00 H +HETATM29932 H2 HOH B5722 13.693 -12.045 -13.714 1.00 0.00 H +HETATM29933 O HOH B5723 16.038 5.698 -16.350 1.00 0.00 O +HETATM29934 H1 HOH B5723 16.030 6.097 -17.220 1.00 0.00 H +HETATM29935 H2 HOH B5723 15.244 6.027 -15.928 1.00 0.00 H +HETATM29936 O HOH B5724 16.820 6.111 -41.587 1.00 0.00 O +HETATM29937 H1 HOH B5724 16.879 7.061 -41.485 1.00 0.00 H +HETATM29938 H2 HOH B5724 17.267 5.759 -40.818 1.00 0.00 H +HETATM29939 O HOH B5725 10.315 -16.575 -30.798 1.00 0.00 O +HETATM29940 H1 HOH B5725 9.462 -16.236 -31.072 1.00 0.00 H +HETATM29941 H2 HOH B5725 10.859 -15.795 -30.691 1.00 0.00 H +HETATM29942 O HOH B5726 18.775 -7.867 -16.087 1.00 0.00 O +HETATM29943 H1 HOH B5726 19.202 -8.139 -16.900 1.00 0.00 H +HETATM29944 H2 HOH B5726 19.490 -7.782 -15.457 1.00 0.00 H +HETATM29945 O HOH B5727 16.994 0.631 -30.165 1.00 0.00 O +HETATM29946 H1 HOH B5727 16.973 1.400 -30.736 1.00 0.00 H +HETATM29947 H2 HOH B5727 17.915 0.372 -30.146 1.00 0.00 H +HETATM29948 O HOH B5728 21.199 -15.684 -19.937 1.00 0.00 O +HETATM29949 H1 HOH B5728 21.751 -15.043 -20.385 1.00 0.00 H +HETATM29950 H2 HOH B5728 20.895 -16.267 -20.632 1.00 0.00 H +HETATM29951 O HOH B5729 20.161 -0.660 -35.338 1.00 0.00 O +HETATM29952 H1 HOH B5729 19.649 -1.225 -34.760 1.00 0.00 H +HETATM29953 H2 HOH B5729 19.535 -0.006 -35.650 1.00 0.00 H +HETATM29954 O HOH B5730 10.545 -6.106 -37.091 1.00 0.00 O +HETATM29955 H1 HOH B5730 10.871 -6.905 -36.676 1.00 0.00 H +HETATM29956 H2 HOH B5730 10.024 -5.678 -36.412 1.00 0.00 H +HETATM29957 O HOH B5731 17.570 -15.255 -24.714 1.00 0.00 O +HETATM29958 H1 HOH B5731 18.439 -14.869 -24.821 1.00 0.00 H +HETATM29959 H2 HOH B5731 17.394 -15.194 -23.775 1.00 0.00 H +HETATM29960 O HOH B5732 8.628 3.535 -38.152 1.00 0.00 O +HETATM29961 H1 HOH B5732 8.188 2.945 -37.540 1.00 0.00 H +HETATM29962 H2 HOH B5732 9.419 3.064 -38.414 1.00 0.00 H +HETATM29963 O HOH B5733 15.019 -14.188 -29.585 1.00 0.00 O +HETATM29964 H1 HOH B5733 14.096 -14.365 -29.404 1.00 0.00 H +HETATM29965 H2 HOH B5733 15.173 -14.576 -30.446 1.00 0.00 H +HETATM29966 O HOH B5734 12.087 -1.139 -28.934 1.00 0.00 O +HETATM29967 H1 HOH B5734 11.425 -1.230 -28.249 1.00 0.00 H +HETATM29968 H2 HOH B5734 12.718 -0.515 -28.576 1.00 0.00 H +HETATM29969 O HOH B5735 18.355 -15.444 -30.110 1.00 0.00 O +HETATM29970 H1 HOH B5735 19.184 -15.910 -30.222 1.00 0.00 H +HETATM29971 H2 HOH B5735 17.998 -15.785 -29.289 1.00 0.00 H +HETATM29972 O HOH B5736 16.547 -4.671 -31.244 1.00 0.00 O +HETATM29973 H1 HOH B5736 15.699 -5.078 -31.420 1.00 0.00 H +HETATM29974 H2 HOH B5736 16.357 -3.734 -31.189 1.00 0.00 H +HETATM29975 O HOH B5737 16.906 -11.534 -33.795 1.00 0.00 O +HETATM29976 H1 HOH B5737 16.969 -12.243 -33.154 1.00 0.00 H +HETATM29977 H2 HOH B5737 16.301 -10.907 -33.401 1.00 0.00 H +HETATM29978 O HOH B5738 13.005 8.626 -41.465 1.00 0.00 O +HETATM29979 H1 HOH B5738 12.309 8.101 -41.860 1.00 0.00 H +HETATM29980 H2 HOH B5738 12.915 8.474 -40.524 1.00 0.00 H +HETATM29981 O HOH B5739 21.318 -1.579 -38.596 1.00 0.00 O +HETATM29982 H1 HOH B5739 21.495 -1.583 -39.536 1.00 0.00 H +HETATM29983 H2 HOH B5739 21.876 -2.273 -38.244 1.00 0.00 H +HETATM29984 O HOH B5740 11.635 -19.306 -38.682 1.00 0.00 O +HETATM29985 H1 HOH B5740 12.484 -19.715 -38.851 1.00 0.00 H +HETATM29986 H2 HOH B5740 11.789 -18.371 -38.814 1.00 0.00 H +HETATM29987 O HOH B5741 15.040 -11.465 -36.581 1.00 0.00 O +HETATM29988 H1 HOH B5741 15.529 -11.731 -35.802 1.00 0.00 H +HETATM29989 H2 HOH B5741 15.647 -10.904 -37.064 1.00 0.00 H +HETATM29990 O HOH B5742 16.596 -1.790 -27.179 1.00 0.00 O +HETATM29991 H1 HOH B5742 17.231 -2.303 -27.679 1.00 0.00 H +HETATM29992 H2 HOH B5742 15.767 -2.253 -27.296 1.00 0.00 H +HETATM29993 O HOH B5743 14.701 -10.105 -33.166 1.00 0.00 O +HETATM29994 H1 HOH B5743 14.937 -9.865 -32.270 1.00 0.00 H +HETATM29995 H2 HOH B5743 13.768 -10.316 -33.120 1.00 0.00 H +HETATM29996 O HOH B5744 14.291 2.899 -37.418 1.00 0.00 O +HETATM29997 H1 HOH B5744 14.792 2.517 -36.697 1.00 0.00 H +HETATM29998 H2 HOH B5744 14.933 3.024 -38.117 1.00 0.00 H +HETATM29999 O HOH B5745 17.819 -17.159 -36.496 1.00 0.00 O +HETATM30000 H1 HOH B5745 18.211 -16.679 -35.766 1.00 0.00 H +HETATM30001 H2 HOH B5745 18.454 -17.846 -36.701 1.00 0.00 H +HETATM30002 O HOH B5746 8.392 -9.865 -27.206 1.00 0.00 O +HETATM30003 H1 HOH B5746 7.826 -9.393 -27.817 1.00 0.00 H +HETATM30004 H2 HOH B5746 7.786 -10.318 -26.619 1.00 0.00 H +HETATM30005 O HOH B5747 9.421 -14.257 -24.599 1.00 0.00 O +HETATM30006 H1 HOH B5747 10.164 -14.792 -24.877 1.00 0.00 H +HETATM30007 H2 HOH B5747 8.670 -14.632 -25.060 1.00 0.00 H +HETATM30008 O HOH B5748 12.893 -14.699 -32.375 1.00 0.00 O +HETATM30009 H1 HOH B5748 12.278 -14.121 -32.827 1.00 0.00 H +HETATM30010 H2 HOH B5748 13.269 -15.240 -33.069 1.00 0.00 H +HETATM30011 O HOH B5749 10.118 -15.871 -34.534 1.00 0.00 O +HETATM30012 H1 HOH B5749 9.447 -16.509 -34.294 1.00 0.00 H +HETATM30013 H2 HOH B5749 10.380 -16.119 -35.420 1.00 0.00 H +HETATM30014 O HOH B5750 23.834 -8.989 -32.053 1.00 0.00 O +HETATM30015 H1 HOH B5750 24.418 -9.028 -32.810 1.00 0.00 H +HETATM30016 H2 HOH B5750 22.957 -9.092 -32.420 1.00 0.00 H +HETATM30017 O HOH B5751 18.244 -17.444 -40.499 1.00 0.00 O +HETATM30018 H1 HOH B5751 17.876 -17.074 -41.301 1.00 0.00 H +HETATM30019 H2 HOH B5751 18.903 -16.807 -40.221 1.00 0.00 H +HETATM30020 O HOH B5752 29.307 -0.935 -17.522 1.00 0.00 O +HETATM30021 H1 HOH B5752 28.573 -1.240 -16.990 1.00 0.00 H +HETATM30022 H2 HOH B5752 29.703 -0.233 -17.005 1.00 0.00 H +HETATM30023 O HOH B5753 9.624 -10.154 -23.909 1.00 0.00 O +HETATM30024 H1 HOH B5753 10.334 -10.697 -24.253 1.00 0.00 H +HETATM30025 H2 HOH B5753 9.764 -9.295 -24.308 1.00 0.00 H +HETATM30026 O HOH B5754 19.233 -10.493 -39.977 1.00 0.00 O +HETATM30027 H1 HOH B5754 19.710 -11.240 -39.617 1.00 0.00 H +HETATM30028 H2 HOH B5754 19.849 -9.762 -39.914 1.00 0.00 H +HETATM30029 O HOH B5755 16.309 -8.901 -42.670 1.00 0.00 O +HETATM30030 H1 HOH B5755 16.591 -8.221 -43.282 1.00 0.00 H +HETATM30031 H2 HOH B5755 16.222 -8.447 -41.831 1.00 0.00 H +HETATM30032 O HOH B5756 11.826 8.600 -35.753 1.00 0.00 O +HETATM30033 H1 HOH B5756 11.251 9.136 -35.208 1.00 0.00 H +HETATM30034 H2 HOH B5756 12.567 9.171 -35.956 1.00 0.00 H +HETATM30035 O HOH B5757 21.267 -13.574 -34.158 1.00 0.00 O +HETATM30036 H1 HOH B5757 21.248 -13.574 -33.201 1.00 0.00 H +HETATM30037 H2 HOH B5757 22.169 -13.340 -34.379 1.00 0.00 H +HETATM30038 O HOH B5758 21.791 0.142 -33.304 1.00 0.00 O +HETATM30039 H1 HOH B5758 21.525 -0.082 -34.195 1.00 0.00 H +HETATM30040 H2 HOH B5758 21.423 -0.555 -32.761 1.00 0.00 H +HETATM30041 O HOH B5759 24.465 -0.497 -29.456 1.00 0.00 O +HETATM30042 H1 HOH B5759 25.281 -0.378 -28.971 1.00 0.00 H +HETATM30043 H2 HOH B5759 24.671 -0.215 -30.347 1.00 0.00 H +HETATM30044 O HOH B5760 12.985 -5.238 -29.039 1.00 0.00 O +HETATM30045 H1 HOH B5760 12.369 -5.525 -28.365 1.00 0.00 H +HETATM30046 H2 HOH B5760 13.340 -6.051 -29.400 1.00 0.00 H +HETATM30047 O HOH B5761 27.787 -8.205 -34.451 1.00 0.00 O +HETATM30048 H1 HOH B5761 27.831 -7.254 -34.543 1.00 0.00 H +HETATM30049 H2 HOH B5761 28.446 -8.537 -35.061 1.00 0.00 H +HETATM30050 O HOH B5762 7.204 -18.349 -30.766 1.00 0.00 O +HETATM30051 H1 HOH B5762 7.298 -18.788 -31.611 1.00 0.00 H +HETATM30052 H2 HOH B5762 7.409 -17.432 -30.947 1.00 0.00 H +HETATM30053 O HOH B5763 15.426 -6.623 -22.443 1.00 0.00 O +HETATM30054 H1 HOH B5763 15.540 -7.573 -22.455 1.00 0.00 H +HETATM30055 H2 HOH B5763 15.853 -6.320 -23.245 1.00 0.00 H +HETATM30056 O HOH B5764 11.506 -9.052 -14.792 1.00 0.00 O +HETATM30057 H1 HOH B5764 12.313 -8.977 -14.284 1.00 0.00 H +HETATM30058 H2 HOH B5764 10.824 -9.210 -14.139 1.00 0.00 H +HETATM30059 O HOH B5765 18.259 -7.040 -28.811 1.00 0.00 O +HETATM30060 H1 HOH B5765 17.891 -6.848 -29.674 1.00 0.00 H +HETATM30061 H2 HOH B5765 18.610 -7.927 -28.892 1.00 0.00 H +HETATM30062 O HOH B5766 15.771 -11.642 -40.199 1.00 0.00 O +HETATM30063 H1 HOH B5766 16.428 -11.581 -40.892 1.00 0.00 H +HETATM30064 H2 HOH B5766 16.222 -11.333 -39.413 1.00 0.00 H +HETATM30065 O HOH B5767 10.335 -4.766 -20.017 1.00 0.00 O +HETATM30066 H1 HOH B5767 10.192 -4.286 -20.833 1.00 0.00 H +HETATM30067 H2 HOH B5767 10.599 -4.095 -19.388 1.00 0.00 H +HETATM30068 O HOH B5768 8.543 -3.731 -28.782 1.00 0.00 O +HETATM30069 H1 HOH B5768 9.156 -3.081 -28.440 1.00 0.00 H +HETATM30070 H2 HOH B5768 7.873 -3.811 -28.103 1.00 0.00 H +HETATM30071 O HOH B5769 15.601 -18.565 -33.979 1.00 0.00 O +HETATM30072 H1 HOH B5769 16.514 -18.402 -34.216 1.00 0.00 H +HETATM30073 H2 HOH B5769 15.644 -18.931 -33.096 1.00 0.00 H +HETATM30074 O HOH B5770 18.144 -10.794 -36.101 1.00 0.00 O +HETATM30075 H1 HOH B5770 18.552 -11.230 -36.850 1.00 0.00 H +HETATM30076 H2 HOH B5770 18.246 -11.413 -35.378 1.00 0.00 H +HETATM30077 O HOH B5771 26.310 -5.631 -32.287 1.00 0.00 O +HETATM30078 H1 HOH B5771 26.098 -5.214 -31.452 1.00 0.00 H +HETATM30079 H2 HOH B5771 25.459 -5.830 -32.678 1.00 0.00 H +HETATM30080 O HOH B5772 23.879 -9.373 -15.548 1.00 0.00 O +HETATM30081 H1 HOH B5772 23.568 -9.313 -16.451 1.00 0.00 H +HETATM30082 H2 HOH B5772 24.827 -9.259 -15.612 1.00 0.00 H +HETATM30083 O HOH B5773 10.694 -7.988 -25.000 1.00 0.00 O +HETATM30084 H1 HOH B5773 11.460 -8.470 -25.312 1.00 0.00 H +HETATM30085 H2 HOH B5773 10.317 -7.600 -25.790 1.00 0.00 H +HETATM30086 O HOH B5774 10.098 -13.195 -22.050 1.00 0.00 O +HETATM30087 H1 HOH B5774 10.004 -13.469 -22.963 1.00 0.00 H +HETATM30088 H2 HOH B5774 10.088 -12.239 -22.084 1.00 0.00 H +HETATM30089 O HOH B5775 22.427 -11.349 -21.232 1.00 0.00 O +HETATM30090 H1 HOH B5775 21.754 -11.923 -21.598 1.00 0.00 H +HETATM30091 H2 HOH B5775 23.012 -11.938 -20.756 1.00 0.00 H +HETATM30092 O HOH B5776 22.962 -18.871 -25.773 1.00 0.00 O +HETATM30093 H1 HOH B5776 22.774 -18.021 -25.375 1.00 0.00 H +HETATM30094 H2 HOH B5776 22.220 -19.422 -25.525 1.00 0.00 H +HETATM30095 O HOH B5777 9.985 4.463 -30.012 1.00 0.00 O +HETATM30096 H1 HOH B5777 10.810 4.895 -30.235 1.00 0.00 H +HETATM30097 H2 HOH B5777 9.502 5.114 -29.504 1.00 0.00 H +HETATM30098 O HOH B5778 11.714 -5.328 -31.702 1.00 0.00 O +HETATM30099 H1 HOH B5778 11.095 -4.809 -32.215 1.00 0.00 H +HETATM30100 H2 HOH B5778 11.624 -4.994 -30.809 1.00 0.00 H +HETATM30101 O HOH B5779 19.069 -4.013 -34.641 1.00 0.00 O +HETATM30102 H1 HOH B5779 19.007 -4.245 -35.567 1.00 0.00 H +HETATM30103 H2 HOH B5779 18.408 -3.332 -34.519 1.00 0.00 H +HETATM30104 O HOH B5780 14.130 -16.048 -34.533 1.00 0.00 O +HETATM30105 H1 HOH B5780 14.491 -15.732 -35.361 1.00 0.00 H +HETATM30106 H2 HOH B5780 14.609 -16.858 -34.356 1.00 0.00 H +HETATM30107 O HOH B5781 14.850 9.772 -23.591 1.00 0.00 O +HETATM30108 H1 HOH B5781 14.749 9.133 -24.296 1.00 0.00 H +HETATM30109 H2 HOH B5781 15.401 10.459 -23.967 1.00 0.00 H +HETATM30110 O HOH B5782 11.526 5.987 -27.361 1.00 0.00 O +HETATM30111 H1 HOH B5782 10.605 6.215 -27.486 1.00 0.00 H +HETATM30112 H2 HOH B5782 11.884 5.941 -28.247 1.00 0.00 H +HETATM30113 O HOH B5783 9.800 -12.146 -36.587 1.00 0.00 O +HETATM30114 H1 HOH B5783 9.228 -11.855 -35.877 1.00 0.00 H +HETATM30115 H2 HOH B5783 9.951 -11.360 -37.112 1.00 0.00 H +HETATM30116 O HOH B5784 26.559 -12.064 -25.292 1.00 0.00 O +HETATM30117 H1 HOH B5784 26.118 -11.746 -24.504 1.00 0.00 H +HETATM30118 H2 HOH B5784 26.924 -11.277 -25.697 1.00 0.00 H +HETATM30119 O HOH B5785 9.175 9.009 -28.757 1.00 0.00 O +HETATM30120 H1 HOH B5785 9.081 8.545 -29.589 1.00 0.00 H +HETATM30121 H2 HOH B5785 9.706 9.777 -28.969 1.00 0.00 H +HETATM30122 O HOH B5786 13.274 -4.597 -42.584 1.00 0.00 O +HETATM30123 H1 HOH B5786 13.766 -5.280 -42.129 1.00 0.00 H +HETATM30124 H2 HOH B5786 13.778 -3.797 -42.434 1.00 0.00 H +HETATM30125 O HOH B5787 15.400 -17.302 -37.504 1.00 0.00 O +HETATM30126 H1 HOH B5787 16.249 -17.451 -37.086 1.00 0.00 H +HETATM30127 H2 HOH B5787 15.428 -17.831 -38.301 1.00 0.00 H +HETATM30128 O HOH B5788 14.654 -3.787 -27.535 1.00 0.00 O +HETATM30129 H1 HOH B5788 14.357 -4.176 -26.713 1.00 0.00 H +HETATM30130 H2 HOH B5788 14.031 -4.105 -28.189 1.00 0.00 H +HETATM30131 O HOH B5789 30.573 -9.477 -20.711 1.00 0.00 O +HETATM30132 H1 HOH B5789 30.034 -10.046 -20.162 1.00 0.00 H +HETATM30133 H2 HOH B5789 29.976 -8.787 -21.002 1.00 0.00 H +HETATM30134 O HOH B5790 18.620 -14.107 -22.240 1.00 0.00 O +HETATM30135 H1 HOH B5790 18.895 -13.193 -22.311 1.00 0.00 H +HETATM30136 H2 HOH B5790 19.083 -14.437 -21.470 1.00 0.00 H +HETATM30137 O HOH B5791 19.620 -10.167 -14.049 1.00 0.00 O +HETATM30138 H1 HOH B5791 20.347 -10.727 -13.777 1.00 0.00 H +HETATM30139 H2 HOH B5791 19.982 -9.632 -14.756 1.00 0.00 H +HETATM30140 O HOH B5792 20.635 -13.069 -15.097 1.00 0.00 O +HETATM30141 H1 HOH B5792 20.860 -13.144 -14.170 1.00 0.00 H +HETATM30142 H2 HOH B5792 19.778 -13.489 -15.171 1.00 0.00 H +HETATM30143 O HOH B5793 25.404 -3.165 -36.352 1.00 0.00 O +HETATM30144 H1 HOH B5793 25.254 -2.390 -36.892 1.00 0.00 H +HETATM30145 H2 HOH B5793 24.758 -3.097 -35.649 1.00 0.00 H +HETATM30146 O HOH B5794 30.555 -4.866 -33.558 1.00 0.00 O +HETATM30147 H1 HOH B5794 30.944 -5.599 -33.080 1.00 0.00 H +HETATM30148 H2 HOH B5794 30.956 -4.905 -34.426 1.00 0.00 H +HETATM30149 O HOH B5795 11.370 -8.636 -30.859 1.00 0.00 O +HETATM30150 H1 HOH B5795 11.138 -8.417 -29.956 1.00 0.00 H +HETATM30151 H2 HOH B5795 12.213 -8.206 -31.000 1.00 0.00 H +HETATM30152 O HOH B5796 34.699 -17.818 -29.565 1.00 0.00 O +HETATM30153 H1 HOH B5796 34.818 -17.463 -28.684 1.00 0.00 H +HETATM30154 H2 HOH B5796 35.588 -17.959 -29.890 1.00 0.00 H +HETATM30155 O HOH B5797 20.975 -12.324 -29.575 1.00 0.00 O +HETATM30156 H1 HOH B5797 21.134 -13.044 -30.185 1.00 0.00 H +HETATM30157 H2 HOH B5797 21.848 -12.058 -29.286 1.00 0.00 H +HETATM30158 O HOH B5798 19.570 7.561 -31.940 1.00 0.00 O +HETATM30159 H1 HOH B5798 19.240 7.451 -31.048 1.00 0.00 H +HETATM30160 H2 HOH B5798 18.841 7.957 -32.418 1.00 0.00 H +HETATM30161 O HOH B5799 6.828 -2.374 -13.696 1.00 0.00 O +HETATM30162 H1 HOH B5799 7.533 -2.088 -13.116 1.00 0.00 H +HETATM30163 H2 HOH B5799 7.275 -2.816 -14.417 1.00 0.00 H +HETATM30164 O HOH B5800 8.104 -6.753 -31.628 1.00 0.00 O +HETATM30165 H1 HOH B5800 8.595 -6.868 -30.814 1.00 0.00 H +HETATM30166 H2 HOH B5800 8.021 -5.804 -31.725 1.00 0.00 H +HETATM30167 O HOH B5801 9.709 -9.214 -32.954 1.00 0.00 O +HETATM30168 H1 HOH B5801 8.986 -8.603 -32.817 1.00 0.00 H +HETATM30169 H2 HOH B5801 10.315 -9.034 -32.234 1.00 0.00 H +HETATM30170 O HOH B5802 8.098 -17.917 -33.659 1.00 0.00 O +HETATM30171 H1 HOH B5802 7.549 -17.179 -33.926 1.00 0.00 H +HETATM30172 H2 HOH B5802 7.510 -18.672 -33.678 1.00 0.00 H +HETATM30173 O HOH B5803 8.648 -4.096 -31.549 1.00 0.00 O +HETATM30174 H1 HOH B5803 8.603 -4.026 -30.595 1.00 0.00 H +HETATM30175 H2 HOH B5803 8.737 -3.192 -31.852 1.00 0.00 H +HETATM30176 O HOH B5804 18.202 -5.995 -26.404 1.00 0.00 O +HETATM30177 H1 HOH B5804 18.316 -6.441 -27.244 1.00 0.00 H +HETATM30178 H2 HOH B5804 19.021 -5.517 -26.273 1.00 0.00 H +HETATM30179 O HOH B5805 21.339 -8.123 -15.120 1.00 0.00 O +HETATM30180 H1 HOH B5805 22.176 -8.583 -15.047 1.00 0.00 H +HETATM30181 H2 HOH B5805 21.541 -7.219 -14.878 1.00 0.00 H +HETATM30182 O HOH B5806 15.123 -4.255 -39.271 1.00 0.00 O +HETATM30183 H1 HOH B5806 15.394 -4.387 -38.362 1.00 0.00 H +HETATM30184 H2 HOH B5806 15.534 -3.429 -39.526 1.00 0.00 H +HETATM30185 O HOH B5807 13.673 -1.902 -25.875 1.00 0.00 O +HETATM30186 H1 HOH B5807 13.441 -2.609 -25.273 1.00 0.00 H +HETATM30187 H2 HOH B5807 13.870 -2.345 -26.700 1.00 0.00 H +HETATM30188 O HOH B5808 13.648 -19.135 -29.082 1.00 0.00 O +HETATM30189 H1 HOH B5808 13.815 -18.382 -29.649 1.00 0.00 H +HETATM30190 H2 HOH B5808 14.213 -18.992 -28.321 1.00 0.00 H +HETATM30191 O HOH B5809 17.958 3.253 -39.113 1.00 0.00 O +HETATM30192 H1 HOH B5809 17.199 2.737 -39.384 1.00 0.00 H +HETATM30193 H2 HOH B5809 18.703 2.820 -39.529 1.00 0.00 H +HETATM30194 O HOH B5810 9.484 8.081 -37.035 1.00 0.00 O +HETATM30195 H1 HOH B5810 9.161 8.936 -37.320 1.00 0.00 H +HETATM30196 H2 HOH B5810 10.368 8.253 -36.713 1.00 0.00 H +HETATM30197 O HOH B5811 7.751 1.945 -25.285 1.00 0.00 O +HETATM30198 H1 HOH B5811 8.470 1.623 -25.827 1.00 0.00 H +HETATM30199 H2 HOH B5811 7.935 2.877 -25.170 1.00 0.00 H +HETATM30200 O HOH B5812 24.619 -11.839 -37.176 1.00 0.00 O +HETATM30201 H1 HOH B5812 25.537 -11.808 -36.905 1.00 0.00 H +HETATM30202 H2 HOH B5812 24.473 -12.751 -37.425 1.00 0.00 H +HETATM30203 O HOH B5813 11.431 -4.108 -38.833 1.00 0.00 O +HETATM30204 H1 HOH B5813 12.223 -4.544 -39.147 1.00 0.00 H +HETATM30205 H2 HOH B5813 11.246 -4.525 -37.991 1.00 0.00 H +HETATM30206 O HOH B5814 21.263 -8.535 -39.422 1.00 0.00 O +HETATM30207 H1 HOH B5814 22.083 -9.012 -39.299 1.00 0.00 H +HETATM30208 H2 HOH B5814 21.092 -8.127 -38.572 1.00 0.00 H +HETATM30209 O HOH B5815 19.249 -5.128 -31.889 1.00 0.00 O +HETATM30210 H1 HOH B5815 18.464 -4.816 -31.439 1.00 0.00 H +HETATM30211 H2 HOH B5815 19.129 -4.855 -32.798 1.00 0.00 H +HETATM30212 O HOH B5816 12.363 -9.777 -26.233 1.00 0.00 O +HETATM30213 H1 HOH B5816 13.299 -9.974 -26.271 1.00 0.00 H +HETATM30214 H2 HOH B5816 11.959 -10.588 -25.924 1.00 0.00 H +HETATM30215 O HOH B5817 14.730 -0.456 -21.045 1.00 0.00 O +HETATM30216 H1 HOH B5817 15.495 -0.790 -21.515 1.00 0.00 H +HETATM30217 H2 HOH B5817 14.975 0.434 -20.790 1.00 0.00 H +HETATM30218 O HOH B5818 14.516 0.230 -41.546 1.00 0.00 O +HETATM30219 H1 HOH B5818 13.911 -0.408 -41.168 1.00 0.00 H +HETATM30220 H2 HOH B5818 14.400 1.016 -41.012 1.00 0.00 H +HETATM30221 O HOH B5819 19.072 -19.622 -38.020 1.00 0.00 O +HETATM30222 H1 HOH B5819 19.889 -19.643 -37.523 1.00 0.00 H +HETATM30223 H2 HOH B5819 19.346 -19.676 -38.936 1.00 0.00 H +HETATM30224 O HOH B5820 13.759 -2.864 -33.461 1.00 0.00 O +HETATM30225 H1 HOH B5820 13.740 -1.946 -33.734 1.00 0.00 H +HETATM30226 H2 HOH B5820 13.625 -2.835 -32.514 1.00 0.00 H +HETATM30227 O HOH B5821 17.489 -11.315 -42.327 1.00 0.00 O +HETATM30228 H1 HOH B5821 17.101 -10.484 -42.599 1.00 0.00 H +HETATM30229 H2 HOH B5821 18.433 -11.160 -42.353 1.00 0.00 H +HETATM30230 O HOH B5822 19.683 0.520 -23.280 1.00 0.00 O +HETATM30231 H1 HOH B5822 18.810 0.334 -22.936 1.00 0.00 H +HETATM30232 H2 HOH B5822 19.742 -0.005 -24.079 1.00 0.00 H +HETATM30233 O HOH B5823 14.410 -5.359 -32.633 1.00 0.00 O +HETATM30234 H1 HOH B5823 13.527 -5.514 -32.296 1.00 0.00 H +HETATM30235 H2 HOH B5823 14.358 -4.500 -33.053 1.00 0.00 H +HETATM30236 O HOH B5824 31.404 -4.609 -27.550 1.00 0.00 O +HETATM30237 H1 HOH B5824 32.223 -4.734 -28.029 1.00 0.00 H +HETATM30238 H2 HOH B5824 31.459 -5.222 -26.817 1.00 0.00 H +HETATM30239 O HOH B5825 20.360 -15.156 -36.409 1.00 0.00 O +HETATM30240 H1 HOH B5825 20.916 -15.932 -36.478 1.00 0.00 H +HETATM30241 H2 HOH B5825 20.896 -14.517 -35.939 1.00 0.00 H +HETATM30242 O HOH B5826 20.430 -4.693 -26.284 1.00 0.00 O +HETATM30243 H1 HOH B5826 20.541 -3.885 -26.785 1.00 0.00 H +HETATM30244 H2 HOH B5826 21.301 -4.880 -25.934 1.00 0.00 H +HETATM30245 O HOH B5827 13.356 -6.934 -16.377 1.00 0.00 O +HETATM30246 H1 HOH B5827 13.128 -7.451 -15.604 1.00 0.00 H +HETATM30247 H2 HOH B5827 14.054 -6.351 -16.080 1.00 0.00 H +HETATM30248 O HOH B5828 24.434 -1.541 -13.603 1.00 0.00 O +HETATM30249 H1 HOH B5828 24.802 -2.423 -13.654 1.00 0.00 H +HETATM30250 H2 HOH B5828 25.126 -0.972 -13.940 1.00 0.00 H +HETATM30251 O HOH B5829 33.081 -7.705 -30.494 1.00 0.00 O +HETATM30252 H1 HOH B5829 32.596 -8.525 -30.407 1.00 0.00 H +HETATM30253 H2 HOH B5829 33.944 -7.969 -30.813 1.00 0.00 H +HETATM30254 O HOH B5830 25.432 -9.233 -34.326 1.00 0.00 O +HETATM30255 H1 HOH B5830 26.335 -8.924 -34.404 1.00 0.00 H +HETATM30256 H2 HOH B5830 24.917 -8.597 -34.823 1.00 0.00 H +HETATM30257 O HOH B5831 19.304 -8.146 -34.834 1.00 0.00 O +HETATM30258 H1 HOH B5831 18.586 -7.739 -34.348 1.00 0.00 H +HETATM30259 H2 HOH B5831 19.019 -9.049 -34.971 1.00 0.00 H +HETATM30260 O HOH B5832 10.060 -20.216 -33.993 1.00 0.00 O +HETATM30261 H1 HOH B5832 10.582 -19.857 -33.276 1.00 0.00 H +HETATM30262 H2 HOH B5832 9.336 -19.598 -34.096 1.00 0.00 H +HETATM30263 O HOH B5833 8.826 -4.899 -35.150 1.00 0.00 O +HETATM30264 H1 HOH B5833 8.228 -4.772 -35.886 1.00 0.00 H +HETATM30265 H2 HOH B5833 8.354 -5.479 -34.554 1.00 0.00 H +HETATM30266 O HOH B5834 19.120 -9.938 -27.724 1.00 0.00 O +HETATM30267 H1 HOH B5834 19.746 -9.224 -27.604 1.00 0.00 H +HETATM30268 H2 HOH B5834 19.639 -10.651 -28.099 1.00 0.00 H +HETATM30269 O HOH B5835 34.430 -13.434 -28.028 1.00 0.00 O +HETATM30270 H1 HOH B5835 34.223 -13.846 -28.866 1.00 0.00 H +HETATM30271 H2 HOH B5835 33.606 -13.035 -27.747 1.00 0.00 H +HETATM30272 O HOH B5836 11.979 -7.656 -22.343 1.00 0.00 O +HETATM30273 H1 HOH B5836 11.392 -7.550 -23.092 1.00 0.00 H +HETATM30274 H2 HOH B5836 12.436 -6.818 -22.276 1.00 0.00 H +HETATM30275 O HOH B5837 7.822 -17.753 -28.125 1.00 0.00 O +HETATM30276 H1 HOH B5837 7.614 -18.171 -28.961 1.00 0.00 H +HETATM30277 H2 HOH B5837 8.387 -17.016 -28.360 1.00 0.00 H +HETATM30278 O HOH B5838 25.982 -18.994 -28.751 1.00 0.00 O +HETATM30279 H1 HOH B5838 26.873 -19.121 -29.077 1.00 0.00 H +HETATM30280 H2 HOH B5838 25.956 -18.077 -28.476 1.00 0.00 H +HETATM30281 O HOH B5839 18.581 -1.995 -38.434 1.00 0.00 O +HETATM30282 H1 HOH B5839 18.454 -1.708 -37.530 1.00 0.00 H +HETATM30283 H2 HOH B5839 19.514 -1.859 -38.600 1.00 0.00 H +HETATM30284 O HOH B5840 16.836 -6.955 -33.514 1.00 0.00 O +HETATM30285 H1 HOH B5840 17.121 -7.000 -32.602 1.00 0.00 H +HETATM30286 H2 HOH B5840 16.097 -6.347 -33.505 1.00 0.00 H +HETATM30287 O HOH B5841 10.917 -3.589 -41.901 1.00 0.00 O +HETATM30288 H1 HOH B5841 11.826 -3.785 -41.672 1.00 0.00 H +HETATM30289 H2 HOH B5841 10.723 -4.175 -42.632 1.00 0.00 H +HETATM30290 O HOH B5842 11.589 -18.890 -32.306 1.00 0.00 O +HETATM30291 H1 HOH B5842 12.337 -18.295 -32.262 1.00 0.00 H +HETATM30292 H2 HOH B5842 10.830 -18.336 -32.122 1.00 0.00 H +HETATM30293 O HOH B5843 19.665 -10.884 -33.113 1.00 0.00 O +HETATM30294 H1 HOH B5843 18.714 -10.958 -33.195 1.00 0.00 H +HETATM30295 H2 HOH B5843 20.005 -11.667 -33.547 1.00 0.00 H +HETATM30296 O HOH B5844 19.469 -4.193 -23.230 1.00 0.00 O +HETATM30297 H1 HOH B5844 19.011 -4.580 -23.976 1.00 0.00 H +HETATM30298 H2 HOH B5844 19.781 -3.347 -23.554 1.00 0.00 H +HETATM30299 O HOH B5845 23.554 -6.291 -29.005 1.00 0.00 O +HETATM30300 H1 HOH B5845 22.601 -6.271 -28.925 1.00 0.00 H +HETATM30301 H2 HOH B5845 23.873 -6.042 -28.137 1.00 0.00 H +HETATM30302 O HOH B5846 23.592 -15.408 -42.811 1.00 0.00 O +HETATM30303 H1 HOH B5846 22.680 -15.140 -42.695 1.00 0.00 H +HETATM30304 H2 HOH B5846 23.826 -15.827 -41.982 1.00 0.00 H +HETATM30305 O HOH B5847 11.710 -8.430 -40.019 1.00 0.00 O +HETATM30306 H1 HOH B5847 10.890 -7.937 -40.056 1.00 0.00 H +HETATM30307 H2 HOH B5847 12.348 -7.808 -39.670 1.00 0.00 H +HETATM30308 O HOH B5848 26.413 -8.226 -25.544 1.00 0.00 O +HETATM30309 H1 HOH B5848 26.959 -8.939 -25.875 1.00 0.00 H +HETATM30310 H2 HOH B5848 26.539 -7.515 -26.173 1.00 0.00 H +HETATM30311 O HOH B5849 21.724 -9.439 -33.563 1.00 0.00 O +HETATM30312 H1 HOH B5849 20.935 -9.828 -33.186 1.00 0.00 H +HETATM30313 H2 HOH B5849 21.961 -10.024 -34.282 1.00 0.00 H +HETATM30314 O HOH B5850 17.508 -8.245 -40.005 1.00 0.00 O +HETATM30315 H1 HOH B5850 17.224 -8.223 -39.092 1.00 0.00 H +HETATM30316 H2 HOH B5850 17.912 -9.106 -40.111 1.00 0.00 H +HETATM30317 O HOH B5851 16.231 -2.009 -30.827 1.00 0.00 O +HETATM30318 H1 HOH B5851 15.299 -2.172 -30.684 1.00 0.00 H +HETATM30319 H2 HOH B5851 16.312 -1.055 -30.822 1.00 0.00 H +HETATM30320 O HOH B5852 22.430 0.381 -27.176 1.00 0.00 O +HETATM30321 H1 HOH B5852 23.169 -0.213 -27.307 1.00 0.00 H +HETATM30322 H2 HOH B5852 22.348 0.850 -28.007 1.00 0.00 H +HETATM30323 O HOH B5853 12.010 -16.308 -36.867 1.00 0.00 O +HETATM30324 H1 HOH B5853 12.452 -16.025 -36.067 1.00 0.00 H +HETATM30325 H2 HOH B5853 12.405 -15.778 -37.560 1.00 0.00 H +HETATM30326 O HOH B5854 23.450 -9.515 -18.431 1.00 0.00 O +HETATM30327 H1 HOH B5854 22.679 -9.978 -18.759 1.00 0.00 H +HETATM30328 H2 HOH B5854 24.187 -9.931 -18.877 1.00 0.00 H +HETATM30329 O HOH B5855 26.621 -3.369 -41.659 1.00 0.00 O +HETATM30330 H1 HOH B5855 26.978 -2.495 -41.818 1.00 0.00 H +HETATM30331 H2 HOH B5855 26.033 -3.256 -40.913 1.00 0.00 H +HETATM30332 O HOH B5856 32.781 -7.099 -26.615 1.00 0.00 O +HETATM30333 H1 HOH B5856 33.129 -7.685 -25.943 1.00 0.00 H +HETATM30334 H2 HOH B5856 32.099 -7.611 -27.050 1.00 0.00 H +HETATM30335 O HOH B5857 34.110 -9.251 -33.504 1.00 0.00 O +HETATM30336 H1 HOH B5857 34.524 -9.011 -32.675 1.00 0.00 H +HETATM30337 H2 HOH B5857 34.530 -8.688 -34.154 1.00 0.00 H +HETATM30338 O HOH B5858 20.527 6.383 -34.278 1.00 0.00 O +HETATM30339 H1 HOH B5858 20.464 6.639 -33.357 1.00 0.00 H +HETATM30340 H2 HOH B5858 20.475 5.427 -34.265 1.00 0.00 H +HETATM30341 O HOH B5859 12.060 -10.945 -33.477 1.00 0.00 O +HETATM30342 H1 HOH B5859 11.282 -10.390 -33.534 1.00 0.00 H +HETATM30343 H2 HOH B5859 11.821 -11.743 -33.949 1.00 0.00 H +HETATM30344 O HOH B5860 23.602 -9.990 -38.805 1.00 0.00 O +HETATM30345 H1 HOH B5860 24.192 -9.246 -38.680 1.00 0.00 H +HETATM30346 H2 HOH B5860 23.854 -10.613 -38.124 1.00 0.00 H +HETATM30347 O HOH B5861 20.192 -8.854 -30.640 1.00 0.00 O +HETATM30348 H1 HOH B5861 20.941 -8.264 -30.729 1.00 0.00 H +HETATM30349 H2 HOH B5861 20.470 -9.661 -31.074 1.00 0.00 H +HETATM30350 O HOH B5862 11.523 -0.837 -32.648 1.00 0.00 O +HETATM30351 H1 HOH B5862 10.860 -0.592 -32.003 1.00 0.00 H +HETATM30352 H2 HOH B5862 11.051 -1.373 -33.285 1.00 0.00 H +HETATM30353 O HOH B5863 16.161 -15.349 -32.060 1.00 0.00 O +HETATM30354 H1 HOH B5863 16.075 -14.678 -32.738 1.00 0.00 H +HETATM30355 H2 HOH B5863 17.008 -15.171 -31.652 1.00 0.00 H +HETATM30356 O HOH B5864 14.001 3.278 -29.959 1.00 0.00 O +HETATM30357 H1 HOH B5864 14.792 3.748 -30.223 1.00 0.00 H +HETATM30358 H2 HOH B5864 13.282 3.812 -30.296 1.00 0.00 H +HETATM30359 O HOH B5865 13.630 -6.385 -38.858 1.00 0.00 O +HETATM30360 H1 HOH B5865 14.312 -5.771 -39.129 1.00 0.00 H +HETATM30361 H2 HOH B5865 13.554 -6.258 -37.912 1.00 0.00 H +HETATM30362 O HOH B5866 14.220 -0.178 -31.488 1.00 0.00 O +HETATM30363 H1 HOH B5866 13.320 -0.503 -31.523 1.00 0.00 H +HETATM30364 H2 HOH B5866 14.129 0.769 -31.380 1.00 0.00 H +HETATM30365 O HOH B5867 14.134 9.364 -38.425 1.00 0.00 O +HETATM30366 H1 HOH B5867 14.888 9.630 -38.952 1.00 0.00 H +HETATM30367 H2 HOH B5867 14.290 9.760 -37.568 1.00 0.00 H +HETATM30368 O HOH B5868 9.666 7.070 -33.192 1.00 0.00 O +HETATM30369 H1 HOH B5868 10.601 6.862 -33.190 1.00 0.00 H +HETATM30370 H2 HOH B5868 9.628 8.001 -33.410 1.00 0.00 H +HETATM30371 O HOH B5869 23.485 -14.389 -36.825 1.00 0.00 O +HETATM30372 H1 HOH B5869 24.402 -14.574 -37.027 1.00 0.00 H +HETATM30373 H2 HOH B5869 22.996 -14.779 -37.549 1.00 0.00 H +HETATM30374 O HOH B5870 30.449 -12.756 -34.535 1.00 0.00 O +HETATM30375 H1 HOH B5870 30.559 -13.455 -35.180 1.00 0.00 H +HETATM30376 H2 HOH B5870 31.127 -12.118 -34.755 1.00 0.00 H +HETATM30377 O HOH B5871 15.278 -8.344 -35.269 1.00 0.00 O +HETATM30378 H1 HOH B5871 16.032 -7.908 -34.872 1.00 0.00 H +HETATM30379 H2 HOH B5871 14.906 -8.872 -34.563 1.00 0.00 H +HETATM30380 O HOH B5872 23.469 -8.853 -22.072 1.00 0.00 O +HETATM30381 H1 HOH B5872 23.206 -9.689 -21.688 1.00 0.00 H +HETATM30382 H2 HOH B5872 22.652 -8.363 -22.165 1.00 0.00 H +HETATM30383 O HOH B5873 22.035 -16.557 -24.097 1.00 0.00 O +HETATM30384 H1 HOH B5873 22.738 -15.907 -24.100 1.00 0.00 H +HETATM30385 H2 HOH B5873 21.825 -16.679 -23.171 1.00 0.00 H +HETATM30386 O HOH B5874 17.273 -12.059 -19.538 1.00 0.00 O +HETATM30387 H1 HOH B5874 17.548 -12.692 -18.874 1.00 0.00 H +HETATM30388 H2 HOH B5874 17.559 -11.213 -19.194 1.00 0.00 H +HETATM30389 O HOH B5875 23.967 -11.550 -26.129 1.00 0.00 O +HETATM30390 H1 HOH B5875 23.823 -10.735 -25.648 1.00 0.00 H +HETATM30391 H2 HOH B5875 24.883 -11.770 -25.960 1.00 0.00 H +HETATM30392 O HOH B5876 13.452 -10.481 -41.243 1.00 0.00 O +HETATM30393 H1 HOH B5876 14.327 -10.791 -41.011 1.00 0.00 H +HETATM30394 H2 HOH B5876 12.998 -10.392 -40.405 1.00 0.00 H +HETATM30395 O HOH B5877 13.095 -10.632 -16.656 1.00 0.00 O +HETATM30396 H1 HOH B5877 12.707 -10.035 -16.016 1.00 0.00 H +HETATM30397 H2 HOH B5877 13.497 -10.058 -17.307 1.00 0.00 H +HETATM30398 O HOH B5878 19.116 -11.826 -25.363 1.00 0.00 O +HETATM30399 H1 HOH B5878 18.200 -11.713 -25.107 1.00 0.00 H +HETATM30400 H2 HOH B5878 19.346 -11.006 -25.800 1.00 0.00 H +HETATM30401 O HOH B5879 32.761 -6.696 -36.569 1.00 0.00 O +HETATM30402 H1 HOH B5879 31.841 -6.462 -36.691 1.00 0.00 H +HETATM30403 H2 HOH B5879 33.159 -5.912 -36.191 1.00 0.00 H +HETATM30404 O HOH B5880 11.020 -10.349 -21.601 1.00 0.00 O +HETATM30405 H1 HOH B5880 10.116 -10.102 -21.407 1.00 0.00 H +HETATM30406 H2 HOH B5880 11.510 -9.529 -21.546 1.00 0.00 H +HETATM30407 O HOH B5881 21.327 -6.540 -21.636 1.00 0.00 O +HETATM30408 H1 HOH B5881 20.557 -5.974 -21.692 1.00 0.00 H +HETATM30409 H2 HOH B5881 21.373 -6.792 -20.714 1.00 0.00 H +HETATM30410 O HOH B5882 11.004 -14.335 -38.605 1.00 0.00 O +HETATM30411 H1 HOH B5882 11.566 -13.593 -38.828 1.00 0.00 H +HETATM30412 H2 HOH B5882 10.755 -14.182 -37.693 1.00 0.00 H +HETATM30413 O HOH B5883 27.128 0.705 -21.482 1.00 0.00 O +HETATM30414 H1 HOH B5883 27.158 1.659 -21.556 1.00 0.00 H +HETATM30415 H2 HOH B5883 26.845 0.407 -22.346 1.00 0.00 H +HETATM30416 O HOH B5884 21.827 -7.402 -18.818 1.00 0.00 O +HETATM30417 H1 HOH B5884 22.580 -7.805 -18.386 1.00 0.00 H +HETATM30418 H2 HOH B5884 21.136 -8.063 -18.762 1.00 0.00 H +HETATM30419 O HOH B5885 25.936 -7.504 -21.625 1.00 0.00 O +HETATM30420 H1 HOH B5885 25.194 -7.479 -21.022 1.00 0.00 H +HETATM30421 H2 HOH B5885 25.662 -6.963 -22.366 1.00 0.00 H +HETATM30422 O HOH B5886 29.215 -8.910 -39.804 1.00 0.00 O +HETATM30423 H1 HOH B5886 28.323 -8.564 -39.822 1.00 0.00 H +HETATM30424 H2 HOH B5886 29.740 -8.242 -40.245 1.00 0.00 H +HETATM30425 O HOH B5887 13.508 5.842 -19.434 1.00 0.00 O +HETATM30426 H1 HOH B5887 14.157 6.044 -20.108 1.00 0.00 H +HETATM30427 H2 HOH B5887 12.701 5.675 -19.921 1.00 0.00 H +HETATM30428 O HOH B5888 24.045 -5.415 -22.419 1.00 0.00 O +HETATM30429 H1 HOH B5888 24.468 -4.994 -21.670 1.00 0.00 H +HETATM30430 H2 HOH B5888 23.153 -5.594 -22.121 1.00 0.00 H +HETATM30431 O HOH B5889 20.604 -5.021 -19.190 1.00 0.00 O +HETATM30432 H1 HOH B5889 21.259 -4.467 -19.615 1.00 0.00 H +HETATM30433 H2 HOH B5889 21.115 -5.688 -18.732 1.00 0.00 H +HETATM30434 O HOH B5890 25.755 -2.772 -25.888 1.00 0.00 O +HETATM30435 H1 HOH B5890 26.485 -2.169 -26.027 1.00 0.00 H +HETATM30436 H2 HOH B5890 25.893 -3.117 -25.006 1.00 0.00 H +HETATM30437 O HOH B5891 23.351 -11.171 -28.614 1.00 0.00 O +HETATM30438 H1 HOH B5891 23.836 -10.346 -28.612 1.00 0.00 H +HETATM30439 H2 HOH B5891 23.391 -11.475 -27.707 1.00 0.00 H +HETATM30440 O HOH B5892 22.687 -15.895 -39.451 1.00 0.00 O +HETATM30441 H1 HOH B5892 22.951 -16.758 -39.132 1.00 0.00 H +HETATM30442 H2 HOH B5892 21.961 -16.073 -40.050 1.00 0.00 H +HETATM30443 O HOH B5893 17.771 -7.136 -19.664 1.00 0.00 O +HETATM30444 H1 HOH B5893 18.424 -7.029 -20.356 1.00 0.00 H +HETATM30445 H2 HOH B5893 17.456 -6.249 -19.492 1.00 0.00 H +HETATM30446 O HOH B5894 14.928 -15.437 -26.466 1.00 0.00 O +HETATM30447 H1 HOH B5894 14.106 -15.420 -26.956 1.00 0.00 H +HETATM30448 H2 HOH B5894 14.659 -15.476 -25.548 1.00 0.00 H +HETATM30449 O HOH B5895 15.913 -10.299 -30.547 1.00 0.00 O +HETATM30450 H1 HOH B5895 16.469 -11.071 -30.655 1.00 0.00 H +HETATM30451 H2 HOH B5895 15.811 -10.208 -29.599 1.00 0.00 H +HETATM30452 O HOH B5896 17.148 -9.531 -18.512 1.00 0.00 O +HETATM30453 H1 HOH B5896 17.403 -8.698 -18.910 1.00 0.00 H +HETATM30454 H2 HOH B5896 16.382 -9.811 -19.013 1.00 0.00 H +HETATM30455 O HOH B5897 34.459 -12.914 -40.857 1.00 0.00 O +HETATM30456 H1 HOH B5897 34.498 -13.208 -39.947 1.00 0.00 H +HETATM30457 H2 HOH B5897 35.168 -13.389 -41.292 1.00 0.00 H +HETATM30458 O HOH B5898 18.460 -14.090 -17.289 1.00 0.00 O +HETATM30459 H1 HOH B5898 17.850 -13.386 -17.071 1.00 0.00 H +HETATM30460 H2 HOH B5898 17.918 -14.754 -17.715 1.00 0.00 H +HETATM30461 O HOH B5899 27.702 -10.799 -13.661 1.00 0.00 O +HETATM30462 H1 HOH B5899 28.588 -11.159 -13.714 1.00 0.00 H +HETATM30463 H2 HOH B5899 27.128 -11.554 -13.786 1.00 0.00 H +HETATM30464 O HOH B5900 23.465 -14.385 -24.793 1.00 0.00 O +HETATM30465 H1 HOH B5900 24.368 -14.566 -25.056 1.00 0.00 H +HETATM30466 H2 HOH B5900 23.414 -13.430 -24.750 1.00 0.00 H +HETATM30467 O HOH B5901 21.524 -0.779 -18.279 1.00 0.00 O +HETATM30468 H1 HOH B5901 21.216 -1.348 -17.574 1.00 0.00 H +HETATM30469 H2 HOH B5901 22.478 -0.796 -18.202 1.00 0.00 H +HETATM30470 O HOH B5902 17.938 -2.348 -24.670 1.00 0.00 O +HETATM30471 H1 HOH B5902 17.228 -2.399 -25.310 1.00 0.00 H +HETATM30472 H2 HOH B5902 18.588 -1.776 -25.078 1.00 0.00 H +HETATM30473 O HOH B5903 27.205 -10.093 -29.587 1.00 0.00 O +HETATM30474 H1 HOH B5903 26.430 -9.671 -29.216 1.00 0.00 H +HETATM30475 H2 HOH B5903 27.328 -9.667 -30.435 1.00 0.00 H +HETATM30476 O HOH B5904 8.671 -7.313 -17.536 1.00 0.00 O +HETATM30477 H1 HOH B5904 9.163 -7.461 -18.343 1.00 0.00 H +HETATM30478 H2 HOH B5904 8.360 -8.182 -17.281 1.00 0.00 H +HETATM30479 O HOH B5905 11.302 3.434 -43.063 1.00 0.00 O +HETATM30480 H1 HOH B5905 11.723 3.683 -42.240 1.00 0.00 H +HETATM30481 H2 HOH B5905 12.012 3.079 -43.597 1.00 0.00 H +HETATM30482 O HOH B5906 8.656 -1.918 -41.712 1.00 0.00 O +HETATM30483 H1 HOH B5906 8.785 -0.970 -41.683 1.00 0.00 H +HETATM30484 H2 HOH B5906 9.501 -2.267 -41.993 1.00 0.00 H +HETATM30485 O HOH B5907 11.292 -12.011 -24.893 1.00 0.00 O +HETATM30486 H1 HOH B5907 11.891 -12.307 -24.207 1.00 0.00 H +HETATM30487 H2 HOH B5907 10.817 -12.800 -25.153 1.00 0.00 H +HETATM30488 O HOH B5908 11.539 -13.922 -19.969 1.00 0.00 O +HETATM30489 H1 HOH B5908 11.492 -14.878 -19.984 1.00 0.00 H +HETATM30490 H2 HOH B5908 10.886 -13.639 -20.608 1.00 0.00 H +HETATM30491 O HOH B5909 9.183 -7.404 -39.870 1.00 0.00 O +HETATM30492 H1 HOH B5909 8.350 -7.772 -39.573 1.00 0.00 H +HETATM30493 H2 HOH B5909 9.090 -6.461 -39.734 1.00 0.00 H +HETATM30494 O HOH B5910 17.708 -17.898 -17.490 1.00 0.00 O +HETATM30495 H1 HOH B5910 17.523 -17.844 -16.553 1.00 0.00 H +HETATM30496 H2 HOH B5910 17.303 -17.114 -17.861 1.00 0.00 H +HETATM30497 O HOH B5911 9.101 -10.583 -15.998 1.00 0.00 O +HETATM30498 H1 HOH B5911 9.337 -11.469 -16.272 1.00 0.00 H +HETATM30499 H2 HOH B5911 9.726 -10.371 -15.305 1.00 0.00 H +HETATM30500 O HOH B5912 25.744 -16.349 -28.118 1.00 0.00 O +HETATM30501 H1 HOH B5912 26.236 -15.685 -28.601 1.00 0.00 H +HETATM30502 H2 HOH B5912 24.892 -16.380 -28.553 1.00 0.00 H +HETATM30503 O HOH B5913 14.778 9.503 -20.641 1.00 0.00 O +HETATM30504 H1 HOH B5913 15.563 10.048 -20.591 1.00 0.00 H +HETATM30505 H2 HOH B5913 14.796 9.136 -21.525 1.00 0.00 H +HETATM30506 O HOH B5914 15.918 -3.264 -16.909 1.00 0.00 O +HETATM30507 H1 HOH B5914 16.241 -3.802 -17.633 1.00 0.00 H +HETATM30508 H2 HOH B5914 16.163 -2.370 -17.147 1.00 0.00 H +HETATM30509 O HOH B5915 11.324 -13.625 -15.180 1.00 0.00 O +HETATM30510 H1 HOH B5915 11.901 -13.402 -15.910 1.00 0.00 H +HETATM30511 H2 HOH B5915 11.858 -13.479 -14.399 1.00 0.00 H +HETATM30512 O HOH B5916 14.651 -10.086 -19.742 1.00 0.00 O +HETATM30513 H1 HOH B5916 13.993 -9.493 -19.379 1.00 0.00 H +HETATM30514 H2 HOH B5916 14.165 -10.882 -19.958 1.00 0.00 H +HETATM30515 O HOH B5917 8.264 -10.998 -30.490 1.00 0.00 O +HETATM30516 H1 HOH B5917 7.753 -10.377 -29.972 1.00 0.00 H +HETATM30517 H2 HOH B5917 7.612 -11.579 -30.880 1.00 0.00 H +HETATM30518 O HOH B5918 15.748 -18.423 -39.733 1.00 0.00 O +HETATM30519 H1 HOH B5918 15.198 -18.352 -40.514 1.00 0.00 H +HETATM30520 H2 HOH B5918 16.602 -18.092 -40.011 1.00 0.00 H +HETATM30521 O HOH B5919 12.783 -13.046 -17.604 1.00 0.00 O +HETATM30522 H1 HOH B5919 12.302 -13.160 -18.423 1.00 0.00 H +HETATM30523 H2 HOH B5919 12.902 -12.100 -17.525 1.00 0.00 H +HETATM30524 O HOH B5920 19.939 -9.366 -18.145 1.00 0.00 O +HETATM30525 H1 HOH B5920 19.101 -9.500 -18.587 1.00 0.00 H +HETATM30526 H2 HOH B5920 20.238 -10.248 -17.925 1.00 0.00 H +HETATM30527 O HOH B5921 30.396 -14.116 -25.999 1.00 0.00 O +HETATM30528 H1 HOH B5921 29.457 -14.156 -26.181 1.00 0.00 H +HETATM30529 H2 HOH B5921 30.810 -14.445 -26.797 1.00 0.00 H +HETATM30530 O HOH B5922 10.785 -8.717 -28.027 1.00 0.00 O +HETATM30531 H1 HOH B5922 10.021 -9.137 -27.633 1.00 0.00 H +HETATM30532 H2 HOH B5922 11.535 -9.163 -27.632 1.00 0.00 H +HETATM30533 O HOH B5923 21.933 -2.340 -24.495 1.00 0.00 O +HETATM30534 H1 HOH B5923 22.098 -1.652 -25.141 1.00 0.00 H +HETATM30535 H2 HOH B5923 22.295 -3.132 -24.891 1.00 0.00 H +HETATM30536 O HOH B5924 17.051 -18.772 -20.781 1.00 0.00 O +HETATM30537 H1 HOH B5924 17.426 -18.891 -19.908 1.00 0.00 H +HETATM30538 H2 HOH B5924 17.801 -18.566 -21.339 1.00 0.00 H +HETATM30539 O HOH B5925 10.002 -18.151 -20.553 1.00 0.00 O +HETATM30540 H1 HOH B5925 10.673 -17.599 -20.150 1.00 0.00 H +HETATM30541 H2 HOH B5925 9.382 -17.532 -20.937 1.00 0.00 H +HETATM30542 O HOH B5926 13.430 -3.642 -36.081 1.00 0.00 O +HETATM30543 H1 HOH B5926 13.243 -4.572 -35.956 1.00 0.00 H +HETATM30544 H2 HOH B5926 13.461 -3.281 -35.195 1.00 0.00 H +HETATM30545 O HOH B5927 15.174 -5.341 -15.154 1.00 0.00 O +HETATM30546 H1 HOH B5927 15.597 -4.576 -15.545 1.00 0.00 H +HETATM30547 H2 HOH B5927 14.688 -4.991 -14.407 1.00 0.00 H +HETATM30548 O HOH B5928 7.403 -19.560 -14.209 1.00 0.00 O +HETATM30549 H1 HOH B5928 8.203 -19.114 -13.931 1.00 0.00 H +HETATM30550 H2 HOH B5928 6.736 -18.873 -14.217 1.00 0.00 H +HETATM30551 O HOH B5929 18.359 -7.972 -24.187 1.00 0.00 O +HETATM30552 H1 HOH B5929 17.857 -8.762 -24.384 1.00 0.00 H +HETATM30553 H2 HOH B5929 18.280 -7.435 -24.976 1.00 0.00 H +HETATM30554 O HOH B5930 14.451 -0.907 -14.272 1.00 0.00 O +HETATM30555 H1 HOH B5930 14.688 -1.421 -13.500 1.00 0.00 H +HETATM30556 H2 HOH B5930 13.856 -0.235 -13.940 1.00 0.00 H +HETATM30557 O HOH B5931 16.440 -15.676 -18.439 1.00 0.00 O +HETATM30558 H1 HOH B5931 15.541 -15.613 -18.116 1.00 0.00 H +HETATM30559 H2 HOH B5931 16.350 -15.722 -19.391 1.00 0.00 H +HETATM30560 O HOH B5932 13.787 -8.778 -13.628 1.00 0.00 O +HETATM30561 H1 HOH B5932 14.735 -8.648 -13.620 1.00 0.00 H +HETATM30562 H2 HOH B5932 13.618 -9.364 -12.890 1.00 0.00 H +HETATM30563 O HOH B5933 13.039 -11.939 -20.606 1.00 0.00 O +HETATM30564 H1 HOH B5933 12.632 -12.797 -20.488 1.00 0.00 H +HETATM30565 H2 HOH B5933 12.526 -11.523 -21.299 1.00 0.00 H +HETATM30566 O HOH B5934 11.587 -17.700 -13.493 1.00 0.00 O +HETATM30567 H1 HOH B5934 11.031 -17.772 -12.718 1.00 0.00 H +HETATM30568 H2 HOH B5934 11.103 -18.158 -14.180 1.00 0.00 H +HETATM30569 O HOH B5935 34.562 -20.281 -15.777 1.00 0.00 O +HETATM30570 H1 HOH B5935 34.932 -19.537 -15.302 1.00 0.00 H +HETATM30571 H2 HOH B5935 35.087 -20.342 -16.575 1.00 0.00 H +HETATM30572 O HOH B5936 24.455 -16.655 -20.795 1.00 0.00 O +HETATM30573 H1 HOH B5936 24.487 -17.569 -20.511 1.00 0.00 H +HETATM30574 H2 HOH B5936 24.965 -16.638 -21.605 1.00 0.00 H +HETATM30575 O HOH B5937 18.662 -5.784 -39.904 1.00 0.00 O +HETATM30576 H1 HOH B5937 19.058 -5.509 -40.730 1.00 0.00 H +HETATM30577 H2 HOH B5937 18.230 -6.613 -40.109 1.00 0.00 H +HETATM30578 O HOH B5938 20.286 -18.542 -18.817 1.00 0.00 O +HETATM30579 H1 HOH B5938 20.927 -18.635 -18.112 1.00 0.00 H +HETATM30580 H2 HOH B5938 19.519 -18.156 -18.394 1.00 0.00 H +HETATM30581 O HOH B5939 14.848 -9.354 -22.344 1.00 0.00 O +HETATM30582 H1 HOH B5939 13.924 -9.197 -22.538 1.00 0.00 H +HETATM30583 H2 HOH B5939 14.856 -9.642 -21.431 1.00 0.00 H +HETATM30584 O HOH B5940 13.817 -3.033 -19.555 1.00 0.00 O +HETATM30585 H1 HOH B5940 14.697 -3.118 -19.189 1.00 0.00 H +HETATM30586 H2 HOH B5940 13.603 -2.105 -19.454 1.00 0.00 H +HETATM30587 O HOH B5941 12.839 -12.180 -37.759 1.00 0.00 O +HETATM30588 H1 HOH B5941 12.270 -11.428 -37.594 1.00 0.00 H +HETATM30589 H2 HOH B5941 13.597 -12.037 -37.193 1.00 0.00 H +HETATM30590 O HOH B5942 35.744 -12.021 -31.723 1.00 0.00 O +HETATM30591 H1 HOH B5942 35.821 -12.935 -31.998 1.00 0.00 H +HETATM30592 H2 HOH B5942 34.922 -11.722 -32.111 1.00 0.00 H +HETATM30593 O HOH B5943 26.693 -10.546 -41.131 1.00 0.00 O +HETATM30594 H1 HOH B5943 27.161 -11.169 -40.576 1.00 0.00 H +HETATM30595 H2 HOH B5943 27.173 -10.555 -41.960 1.00 0.00 H +HETATM30596 O HOH B5944 10.523 -1.333 -36.654 1.00 0.00 O +HETATM30597 H1 HOH B5944 10.920 -0.488 -36.441 1.00 0.00 H +HETATM30598 H2 HOH B5944 11.037 -1.660 -37.392 1.00 0.00 H +HETATM30599 O HOH B5945 6.506 8.947 -41.928 1.00 0.00 O +HETATM30600 H1 HOH B5945 6.806 9.459 -42.679 1.00 0.00 H +HETATM30601 H2 HOH B5945 6.666 8.037 -42.178 1.00 0.00 H +HETATM30602 O HOH B5946 12.537 -15.616 -27.674 1.00 0.00 O +HETATM30603 H1 HOH B5946 12.055 -15.064 -28.289 1.00 0.00 H +HETATM30604 H2 HOH B5946 11.910 -15.801 -26.975 1.00 0.00 H +HETATM30605 O HOH B5947 20.879 -11.907 -17.812 1.00 0.00 O +HETATM30606 H1 HOH B5947 20.165 -12.540 -17.741 1.00 0.00 H +HETATM30607 H2 HOH B5947 21.350 -11.982 -16.982 1.00 0.00 H +HETATM30608 O HOH B5948 21.780 -3.351 -36.232 1.00 0.00 O +HETATM30609 H1 HOH B5948 21.075 -3.645 -36.810 1.00 0.00 H +HETATM30610 H2 HOH B5948 21.338 -3.109 -35.418 1.00 0.00 H +HETATM30611 O HOH B5949 7.245 -10.525 -17.939 1.00 0.00 O +HETATM30612 H1 HOH B5949 7.954 -10.649 -17.308 1.00 0.00 H +HETATM30613 H2 HOH B5949 7.681 -10.218 -18.733 1.00 0.00 H +HETATM30614 O HOH B5950 21.071 -20.025 -29.916 1.00 0.00 O +HETATM30615 H1 HOH B5950 21.736 -20.675 -29.687 1.00 0.00 H +HETATM30616 H2 HOH B5950 21.216 -19.306 -29.302 1.00 0.00 H +HETATM30617 O HOH B5951 29.655 -0.806 -21.735 1.00 0.00 O +HETATM30618 H1 HOH B5951 29.913 -1.690 -21.473 1.00 0.00 H +HETATM30619 H2 HOH B5951 28.800 -0.674 -21.324 1.00 0.00 H +HETATM30620 O HOH B5952 20.024 -1.991 -32.405 1.00 0.00 O +HETATM30621 H1 HOH B5952 19.999 -2.043 -31.450 1.00 0.00 H +HETATM30622 H2 HOH B5952 19.915 -2.897 -32.697 1.00 0.00 H +HETATM30623 O HOH B5953 10.743 -16.180 -16.272 1.00 0.00 O +HETATM30624 H1 HOH B5953 9.815 -16.045 -16.463 1.00 0.00 H +HETATM30625 H2 HOH B5953 10.977 -15.456 -15.692 1.00 0.00 H +HETATM30626 O HOH B5954 10.196 -7.425 -19.800 1.00 0.00 O +HETATM30627 H1 HOH B5954 10.155 -6.479 -19.658 1.00 0.00 H +HETATM30628 H2 HOH B5954 10.512 -7.518 -20.699 1.00 0.00 H +HETATM30629 O HOH B5955 27.170 -17.907 -18.839 1.00 0.00 O +HETATM30630 H1 HOH B5955 26.823 -18.070 -19.716 1.00 0.00 H +HETATM30631 H2 HOH B5955 27.071 -18.742 -18.382 1.00 0.00 H +HETATM30632 O HOH B5956 20.261 2.957 -32.979 1.00 0.00 O +HETATM30633 H1 HOH B5956 20.449 3.422 -33.795 1.00 0.00 H +HETATM30634 H2 HOH B5956 20.384 2.033 -33.196 1.00 0.00 H +HETATM30635 O HOH B5957 20.944 -8.131 -26.811 1.00 0.00 O +HETATM30636 H1 HOH B5957 20.563 -7.373 -26.367 1.00 0.00 H +HETATM30637 H2 HOH B5957 21.801 -8.244 -26.400 1.00 0.00 H +HETATM30638 O HOH B5958 27.921 -2.375 -19.337 1.00 0.00 O +HETATM30639 H1 HOH B5958 27.811 -3.160 -18.800 1.00 0.00 H +HETATM30640 H2 HOH B5958 28.344 -1.744 -18.756 1.00 0.00 H +HETATM30641 O HOH B5959 15.344 -2.922 -42.501 1.00 0.00 O +HETATM30642 H1 HOH B5959 16.109 -3.297 -42.937 1.00 0.00 H +HETATM30643 H2 HOH B5959 15.706 -2.425 -41.767 1.00 0.00 H +HETATM30644 O HOH B5960 15.271 7.641 -18.173 1.00 0.00 O +HETATM30645 H1 HOH B5960 15.085 7.391 -19.078 1.00 0.00 H +HETATM30646 H2 HOH B5960 16.018 8.236 -18.237 1.00 0.00 H +HETATM30647 O HOH B5961 12.839 -8.371 -18.751 1.00 0.00 O +HETATM30648 H1 HOH B5961 11.998 -8.050 -19.079 1.00 0.00 H +HETATM30649 H2 HOH B5961 13.188 -7.645 -18.235 1.00 0.00 H +HETATM30650 O HOH B5962 5.795 -11.378 -22.774 1.00 0.00 O +HETATM30651 H1 HOH B5962 5.511 -12.181 -22.338 1.00 0.00 H +HETATM30652 H2 HOH B5962 5.609 -10.683 -22.143 1.00 0.00 H +HETATM30653 O HOH B5963 16.993 -10.256 -24.390 1.00 0.00 O +HETATM30654 H1 HOH B5963 16.379 -10.914 -24.715 1.00 0.00 H +HETATM30655 H2 HOH B5963 16.841 -10.231 -23.445 1.00 0.00 H +HETATM30656 O HOH B5964 20.015 0.749 -42.094 1.00 0.00 O +HETATM30657 H1 HOH B5964 19.145 1.034 -42.373 1.00 0.00 H +HETATM30658 H2 HOH B5964 20.477 0.555 -42.909 1.00 0.00 H +HETATM30659 O HOH B5965 16.405 -10.219 -27.790 1.00 0.00 O +HETATM30660 H1 HOH B5965 17.338 -10.026 -27.884 1.00 0.00 H +HETATM30661 H2 HOH B5965 16.375 -10.997 -27.234 1.00 0.00 H +HETATM30662 O HOH B5966 9.185 -12.995 -17.101 1.00 0.00 O +HETATM30663 H1 HOH B5966 9.985 -13.514 -17.017 1.00 0.00 H +HETATM30664 H2 HOH B5966 9.039 -12.931 -18.045 1.00 0.00 H +HETATM30665 O HOH B5967 25.456 -4.437 -30.058 1.00 0.00 O +HETATM30666 H1 HOH B5967 26.215 -4.485 -29.477 1.00 0.00 H +HETATM30667 H2 HOH B5967 24.922 -5.195 -29.819 1.00 0.00 H +HETATM30668 O HOH B5968 6.619 -6.006 -13.506 1.00 0.00 O +HETATM30669 H1 HOH B5968 7.167 -5.242 -13.688 1.00 0.00 H +HETATM30670 H2 HOH B5968 6.577 -6.049 -12.551 1.00 0.00 H +HETATM30671 O HOH B5969 16.974 -6.992 -14.261 1.00 0.00 O +HETATM30672 H1 HOH B5969 16.334 -6.445 -14.716 1.00 0.00 H +HETATM30673 H2 HOH B5969 17.532 -7.339 -14.957 1.00 0.00 H +HETATM30674 O HOH B5970 34.061 -18.869 -25.373 1.00 0.00 O +HETATM30675 H1 HOH B5970 34.004 -19.793 -25.129 1.00 0.00 H +HETATM30676 H2 HOH B5970 34.007 -18.398 -24.541 1.00 0.00 H +HETATM30677 O HOH B5971 22.591 -3.572 -20.515 1.00 0.00 O +HETATM30678 H1 HOH B5971 22.435 -2.649 -20.314 1.00 0.00 H +HETATM30679 H2 HOH B5971 23.491 -3.598 -20.839 1.00 0.00 H +HETATM30680 O HOH B5972 32.558 -8.278 -41.284 1.00 0.00 O +HETATM30681 H1 HOH B5972 32.549 -7.703 -40.518 1.00 0.00 H +HETATM30682 H2 HOH B5972 33.262 -8.902 -41.109 1.00 0.00 H +HETATM30683 O HOH B5973 21.462 -16.875 -41.652 1.00 0.00 O +HETATM30684 H1 HOH B5973 22.021 -17.651 -41.690 1.00 0.00 H +HETATM30685 H2 HOH B5973 21.117 -16.784 -42.540 1.00 0.00 H +HETATM30686 O HOH B5974 6.503 -16.768 -19.185 1.00 0.00 O +HETATM30687 H1 HOH B5974 6.184 -17.645 -19.396 1.00 0.00 H +HETATM30688 H2 HOH B5974 7.266 -16.647 -19.751 1.00 0.00 H +HETATM30689 O HOH B5975 19.521 -0.466 -25.895 1.00 0.00 O +HETATM30690 H1 HOH B5975 19.448 0.339 -26.408 1.00 0.00 H +HETATM30691 H2 HOH B5975 20.333 -0.872 -26.200 1.00 0.00 H +HETATM30692 O HOH B5976 16.147 -13.008 -27.218 1.00 0.00 O +HETATM30693 H1 HOH B5976 16.172 -13.862 -26.786 1.00 0.00 H +HETATM30694 H2 HOH B5976 15.769 -13.186 -28.079 1.00 0.00 H +HETATM30695 O HOH B5977 21.539 7.459 -22.215 1.00 0.00 O +HETATM30696 H1 HOH B5977 21.089 6.761 -22.691 1.00 0.00 H +HETATM30697 H2 HOH B5977 20.926 7.713 -21.526 1.00 0.00 H +HETATM30698 O HOH B5978 21.186 -15.997 -17.030 1.00 0.00 O +HETATM30699 H1 HOH B5978 20.491 -15.339 -17.019 1.00 0.00 H +HETATM30700 H2 HOH B5978 21.419 -16.085 -17.954 1.00 0.00 H +HETATM30701 O HOH B5979 15.006 -12.102 -14.888 1.00 0.00 O +HETATM30702 H1 HOH B5979 14.430 -12.009 -15.647 1.00 0.00 H +HETATM30703 H2 HOH B5979 15.815 -11.660 -15.145 1.00 0.00 H +HETATM30704 O HOH B5980 13.575 -13.089 -23.409 1.00 0.00 O +HETATM30705 H1 HOH B5980 13.552 -14.045 -23.436 1.00 0.00 H +HETATM30706 H2 HOH B5980 14.415 -12.880 -22.999 1.00 0.00 H +HETATM30707 O HOH B5981 22.527 9.758 -37.467 1.00 0.00 O +HETATM30708 H1 HOH B5981 22.378 9.023 -36.871 1.00 0.00 H +HETATM30709 H2 HOH B5981 22.244 9.434 -38.322 1.00 0.00 H +HETATM30710 O HOH B5982 15.458 7.043 -37.744 1.00 0.00 O +HETATM30711 H1 HOH B5982 14.561 7.261 -37.998 1.00 0.00 H +HETATM30712 H2 HOH B5982 15.996 7.357 -38.471 1.00 0.00 H +HETATM30713 O HOH B5983 6.750 -14.132 -33.504 1.00 0.00 O +HETATM30714 H1 HOH B5983 6.277 -13.865 -34.292 1.00 0.00 H +HETATM30715 H2 HOH B5983 7.549 -13.605 -33.513 1.00 0.00 H +HETATM30716 O HOH B5984 16.780 2.721 -22.362 1.00 0.00 O +HETATM30717 H1 HOH B5984 16.813 1.773 -22.239 1.00 0.00 H +HETATM30718 H2 HOH B5984 16.149 2.849 -23.071 1.00 0.00 H +HETATM30719 O HOH B5985 16.715 5.521 -35.820 1.00 0.00 O +HETATM30720 H1 HOH B5985 16.522 6.003 -35.017 1.00 0.00 H +HETATM30721 H2 HOH B5985 16.388 6.084 -36.522 1.00 0.00 H +HETATM30722 O HOH B5986 8.303 -1.403 -32.169 1.00 0.00 O +HETATM30723 H1 HOH B5986 8.812 -0.856 -31.571 1.00 0.00 H +HETATM30724 H2 HOH B5986 8.683 -1.233 -33.031 1.00 0.00 H +HETATM30725 O HOH B5987 19.595 -4.654 -37.354 1.00 0.00 O +HETATM30726 H1 HOH B5987 19.746 -5.592 -37.468 1.00 0.00 H +HETATM30727 H2 HOH B5987 19.011 -4.416 -38.074 1.00 0.00 H +HETATM30728 O HOH B5988 7.796 -15.509 -31.055 1.00 0.00 O +HETATM30729 H1 HOH B5988 7.320 -15.168 -31.812 1.00 0.00 H +HETATM30730 H2 HOH B5988 7.472 -14.995 -30.316 1.00 0.00 H +HETATM30731 O HOH B5989 15.350 7.884 -34.529 1.00 0.00 O +HETATM30732 H1 HOH B5989 15.050 7.876 -35.437 1.00 0.00 H +HETATM30733 H2 HOH B5989 14.775 8.512 -34.092 1.00 0.00 H +HETATM30734 O HOH B5990 17.356 0.202 -21.874 1.00 0.00 O +HETATM30735 H1 HOH B5990 17.249 -0.671 -22.251 1.00 0.00 H +HETATM30736 H2 HOH B5990 17.970 0.077 -21.149 1.00 0.00 H +HETATM30737 O HOH B5991 33.681 5.704 -30.940 1.00 0.00 O +HETATM30738 H1 HOH B5991 33.877 6.545 -30.527 1.00 0.00 H +HETATM30739 H2 HOH B5991 32.727 5.692 -31.020 1.00 0.00 H +HETATM30740 O HOH B5992 19.488 -13.447 -40.675 1.00 0.00 O +HETATM30741 H1 HOH B5992 18.696 -12.984 -40.951 1.00 0.00 H +HETATM30742 H2 HOH B5992 19.179 -14.092 -40.039 1.00 0.00 H +HETATM30743 O HOH B5993 10.628 9.334 -24.901 1.00 0.00 O +HETATM30744 H1 HOH B5993 10.762 9.483 -23.965 1.00 0.00 H +HETATM30745 H2 HOH B5993 10.243 10.150 -25.221 1.00 0.00 H +HETATM30746 O HOH B5994 16.134 -0.319 -37.035 1.00 0.00 O +HETATM30747 H1 HOH B5994 15.484 -0.672 -37.642 1.00 0.00 H +HETATM30748 H2 HOH B5994 15.623 0.192 -36.407 1.00 0.00 H +HETATM30749 O HOH B5995 18.719 -15.060 -38.481 1.00 0.00 O +HETATM30750 H1 HOH B5995 19.311 -15.069 -37.729 1.00 0.00 H +HETATM30751 H2 HOH B5995 18.026 -15.678 -38.248 1.00 0.00 H +HETATM30752 O HOH B5996 8.955 4.419 -23.777 1.00 0.00 O +HETATM30753 H1 HOH B5996 9.834 4.043 -23.822 1.00 0.00 H +HETATM30754 H2 HOH B5996 9.045 5.287 -24.170 1.00 0.00 H +HETATM30755 O HOH B5997 5.666 1.292 -38.446 1.00 0.00 O +HETATM30756 H1 HOH B5997 6.559 0.969 -38.562 1.00 0.00 H +HETATM30757 H2 HOH B5997 5.118 0.651 -38.900 1.00 0.00 H +HETATM30758 O HOH B5998 21.389 5.696 -38.399 1.00 0.00 O +HETATM30759 H1 HOH B5998 21.269 4.914 -38.939 1.00 0.00 H +HETATM30760 H2 HOH B5998 20.548 5.813 -37.956 1.00 0.00 H +HETATM30761 O HOH B5999 19.846 0.143 -29.954 1.00 0.00 O +HETATM30762 H1 HOH B5999 20.089 1.030 -30.220 1.00 0.00 H +HETATM30763 H2 HOH B5999 20.673 -0.267 -29.700 1.00 0.00 H +HETATM30764 O HOH B6000 23.236 1.286 -21.695 1.00 0.00 O +HETATM30765 H1 HOH B6000 22.741 2.013 -21.317 1.00 0.00 H +HETATM30766 H2 HOH B6000 22.833 0.502 -21.322 1.00 0.00 H +HETATM30767 O HOH B6001 18.471 4.787 -21.242 1.00 0.00 O +HETATM30768 H1 HOH B6001 18.116 4.068 -21.765 1.00 0.00 H +HETATM30769 H2 HOH B6001 18.955 5.323 -21.870 1.00 0.00 H +HETATM30770 O HOH B6002 10.306 2.304 -26.560 1.00 0.00 O +HETATM30771 H1 HOH B6002 10.905 3.050 -26.529 1.00 0.00 H +HETATM30772 H2 HOH B6002 10.839 1.558 -26.284 1.00 0.00 H +HETATM30773 O HOH B6003 11.426 1.211 -36.380 1.00 0.00 O +HETATM30774 H1 HOH B6003 12.082 1.594 -35.798 1.00 0.00 H +HETATM30775 H2 HOH B6003 10.610 1.249 -35.881 1.00 0.00 H +HETATM30776 O HOH B6004 35.637 1.756 -13.289 1.00 0.00 O +HETATM30777 H1 HOH B6004 34.942 1.834 -12.635 1.00 0.00 H +HETATM30778 H2 HOH B6004 35.572 0.855 -13.603 1.00 0.00 H +HETATM30779 O HOH B6005 23.113 7.486 -35.405 1.00 0.00 O +HETATM30780 H1 HOH B6005 22.267 7.103 -35.175 1.00 0.00 H +HETATM30781 H2 HOH B6005 23.500 6.863 -36.020 1.00 0.00 H +HETATM30782 O HOH B6006 7.938 -1.399 -37.621 1.00 0.00 O +HETATM30783 H1 HOH B6006 7.291 -1.560 -36.933 1.00 0.00 H +HETATM30784 H2 HOH B6006 8.783 -1.534 -37.192 1.00 0.00 H +HETATM30785 O HOH B6007 19.934 8.596 -35.773 1.00 0.00 O +HETATM30786 H1 HOH B6007 20.384 7.961 -35.217 1.00 0.00 H +HETATM30787 H2 HOH B6007 19.595 8.078 -36.503 1.00 0.00 H +HETATM30788 O HOH B6008 29.947 4.530 -29.039 1.00 0.00 O +HETATM30789 H1 HOH B6008 30.525 3.797 -29.247 1.00 0.00 H +HETATM30790 H2 HOH B6008 30.177 5.206 -29.677 1.00 0.00 H +HETATM30791 O HOH B6009 12.124 -1.282 -40.765 1.00 0.00 O +HETATM30792 H1 HOH B6009 11.532 -0.667 -41.198 1.00 0.00 H +HETATM30793 H2 HOH B6009 11.625 -2.097 -40.710 1.00 0.00 H +HETATM30794 O HOH B6010 22.065 -1.119 -21.902 1.00 0.00 O +HETATM30795 H1 HOH B6010 22.132 -1.830 -22.539 1.00 0.00 H +HETATM30796 H2 HOH B6010 21.322 -0.596 -22.203 1.00 0.00 H +HETATM30797 O HOH B6011 12.893 2.903 -39.753 1.00 0.00 O +HETATM30798 H1 HOH B6011 13.201 3.666 -40.241 1.00 0.00 H +HETATM30799 H2 HOH B6011 13.274 3.006 -38.881 1.00 0.00 H +HETATM30800 O HOH B6012 16.004 3.292 -26.027 1.00 0.00 O +HETATM30801 H1 HOH B6012 15.256 3.021 -25.495 1.00 0.00 H +HETATM30802 H2 HOH B6012 16.142 2.565 -26.635 1.00 0.00 H +HETATM30803 O HOH B6013 21.073 4.915 -29.131 1.00 0.00 O +HETATM30804 H1 HOH B6013 21.874 5.025 -29.643 1.00 0.00 H +HETATM30805 H2 HOH B6013 20.709 4.082 -29.431 1.00 0.00 H +HETATM30806 O HOH B6014 14.795 -14.748 -37.397 1.00 0.00 O +HETATM30807 H1 HOH B6014 14.479 -14.515 -38.270 1.00 0.00 H +HETATM30808 H2 HOH B6014 15.047 -15.668 -37.470 1.00 0.00 H +HETATM30809 O HOH B6015 9.901 -0.039 -30.576 1.00 0.00 O +HETATM30810 H1 HOH B6015 9.472 0.770 -30.299 1.00 0.00 H +HETATM30811 H2 HOH B6015 10.662 -0.116 -30.000 1.00 0.00 H +HETATM30812 O HOH B6016 8.875 -4.702 -39.935 1.00 0.00 O +HETATM30813 H1 HOH B6016 9.264 -4.044 -40.511 1.00 0.00 H +HETATM30814 H2 HOH B6016 9.428 -4.694 -39.154 1.00 0.00 H +HETATM30815 O HOH B6017 9.807 -2.405 -34.216 1.00 0.00 O +HETATM30816 H1 HOH B6017 9.859 -2.024 -35.092 1.00 0.00 H +HETATM30817 H2 HOH B6017 9.220 -3.154 -34.314 1.00 0.00 H +HETATM30818 O HOH B6018 16.792 9.177 -29.046 1.00 0.00 O +HETATM30819 H1 HOH B6018 17.588 8.836 -28.638 1.00 0.00 H +HETATM30820 H2 HOH B6018 16.457 9.820 -28.420 1.00 0.00 H +HETATM30821 O HOH B6019 16.899 9.238 -42.391 1.00 0.00 O +HETATM30822 H1 HOH B6019 16.772 8.915 -43.283 1.00 0.00 H +HETATM30823 H2 HOH B6019 16.354 10.024 -42.341 1.00 0.00 H +HETATM30824 O HOH B6020 15.792 -5.850 -25.212 1.00 0.00 O +HETATM30825 H1 HOH B6020 15.334 -6.687 -25.292 1.00 0.00 H +HETATM30826 H2 HOH B6020 16.565 -5.945 -25.768 1.00 0.00 H +HETATM30827 O HOH B6021 12.333 4.681 -36.121 1.00 0.00 O +HETATM30828 H1 HOH B6021 12.942 4.198 -36.679 1.00 0.00 H +HETATM30829 H2 HOH B6021 11.680 5.033 -36.726 1.00 0.00 H +HETATM30830 O HOH B6022 6.409 -2.408 -40.075 1.00 0.00 O +HETATM30831 H1 HOH B6022 7.003 -2.353 -39.326 1.00 0.00 H +HETATM30832 H2 HOH B6022 6.934 -2.117 -40.820 1.00 0.00 H +HETATM30833 O HOH B6023 12.541 5.870 -30.128 1.00 0.00 O +HETATM30834 H1 HOH B6023 12.389 6.806 -30.000 1.00 0.00 H +HETATM30835 H2 HOH B6023 13.489 5.768 -30.044 1.00 0.00 H +HETATM30836 O HOH B6024 15.597 5.319 -31.630 1.00 0.00 O +HETATM30837 H1 HOH B6024 15.689 6.018 -30.982 1.00 0.00 H +HETATM30838 H2 HOH B6024 15.159 5.737 -32.372 1.00 0.00 H +HETATM30839 O HOH B6025 18.484 -18.134 -33.537 1.00 0.00 O +HETATM30840 H1 HOH B6025 19.262 -18.630 -33.281 1.00 0.00 H +HETATM30841 H2 HOH B6025 18.267 -17.612 -32.765 1.00 0.00 H +HETATM30842 O HOH B6026 16.534 2.086 -41.200 1.00 0.00 O +HETATM30843 H1 HOH B6026 16.499 1.202 -41.566 1.00 0.00 H +HETATM30844 H2 HOH B6026 16.062 2.627 -41.833 1.00 0.00 H +HETATM30845 O HOH B6027 6.243 -5.443 -40.712 1.00 0.00 O +HETATM30846 H1 HOH B6027 5.614 -4.732 -40.593 1.00 0.00 H +HETATM30847 H2 HOH B6027 7.094 -5.043 -40.535 1.00 0.00 H +HETATM30848 O HOH B6028 21.481 3.697 -35.206 1.00 0.00 O +HETATM30849 H1 HOH B6028 21.542 3.587 -36.155 1.00 0.00 H +HETATM30850 H2 HOH B6028 22.385 3.824 -34.920 1.00 0.00 H +HETATM30851 O HOH B6029 13.306 -4.549 -24.918 1.00 0.00 O +HETATM30852 H1 HOH B6029 13.009 -4.580 -24.009 1.00 0.00 H +HETATM30853 H2 HOH B6029 14.083 -5.108 -24.937 1.00 0.00 H +HETATM30854 O HOH B6030 9.993 2.376 -32.240 1.00 0.00 O +HETATM30855 H1 HOH B6030 9.454 2.826 -31.589 1.00 0.00 H +HETATM30856 H2 HOH B6030 10.684 3.003 -32.454 1.00 0.00 H +HETATM30857 O HOH B6031 17.258 3.073 -31.920 1.00 0.00 O +HETATM30858 H1 HOH B6031 17.542 3.067 -32.834 1.00 0.00 H +HETATM30859 H2 HOH B6031 16.578 3.746 -31.884 1.00 0.00 H +HETATM30860 O HOH B6032 8.936 2.163 -28.971 1.00 0.00 O +HETATM30861 H1 HOH B6032 9.273 2.919 -29.452 1.00 0.00 H +HETATM30862 H2 HOH B6032 9.446 2.146 -28.161 1.00 0.00 H +HETATM30863 O HOH B6033 25.714 -17.154 -41.727 1.00 0.00 O +HETATM30864 H1 HOH B6033 26.061 -17.838 -42.300 1.00 0.00 H +HETATM30865 H2 HOH B6033 24.853 -17.478 -41.462 1.00 0.00 H +HETATM30866 O HOH B6034 33.805 -17.764 -22.994 1.00 0.00 O +HETATM30867 H1 HOH B6034 33.003 -17.977 -22.516 1.00 0.00 H +HETATM30868 H2 HOH B6034 34.057 -16.900 -22.669 1.00 0.00 H +HETATM30869 O HOH B6035 24.849 8.716 -33.838 1.00 0.00 O +HETATM30870 H1 HOH B6035 24.310 9.104 -33.149 1.00 0.00 H +HETATM30871 H2 HOH B6035 24.226 8.476 -34.524 1.00 0.00 H +HETATM30872 O HOH B6036 6.620 -20.191 -17.408 1.00 0.00 O +HETATM30873 H1 HOH B6036 7.405 -20.120 -17.951 1.00 0.00 H +HETATM30874 H2 HOH B6036 6.870 -19.797 -16.572 1.00 0.00 H +HETATM30875 O HOH B6037 6.410 -3.499 -27.228 1.00 0.00 O +HETATM30876 H1 HOH B6037 5.806 -3.933 -26.625 1.00 0.00 H +HETATM30877 H2 HOH B6037 5.935 -2.724 -27.527 1.00 0.00 H +HETATM30878 O HOH B6038 12.367 3.992 -33.160 1.00 0.00 O +HETATM30879 H1 HOH B6038 12.467 4.900 -32.875 1.00 0.00 H +HETATM30880 H2 HOH B6038 12.497 4.022 -34.108 1.00 0.00 H +HETATM30881 O HOH B6039 16.061 -18.742 -27.423 1.00 0.00 O +HETATM30882 H1 HOH B6039 16.227 -18.714 -26.480 1.00 0.00 H +HETATM30883 H2 HOH B6039 16.336 -17.882 -27.740 1.00 0.00 H +HETATM30884 O HOH B6040 16.937 -0.966 -17.805 1.00 0.00 O +HETATM30885 H1 HOH B6040 17.668 -0.855 -18.413 1.00 0.00 H +HETATM30886 H2 HOH B6040 17.108 -0.334 -17.107 1.00 0.00 H +HETATM30887 O HOH B6041 8.959 -0.813 -24.944 1.00 0.00 O +HETATM30888 H1 HOH B6041 8.070 -0.620 -24.645 1.00 0.00 H +HETATM30889 H2 HOH B6041 9.523 -0.509 -24.234 1.00 0.00 H +HETATM30890 O HOH B6042 31.966 -11.665 -28.438 1.00 0.00 O +HETATM30891 H1 HOH B6042 31.560 -10.798 -28.418 1.00 0.00 H +HETATM30892 H2 HOH B6042 31.228 -12.275 -28.445 1.00 0.00 H +HETATM30893 O HOH B6043 8.734 1.760 -34.965 1.00 0.00 O +HETATM30894 H1 HOH B6043 9.047 2.517 -34.469 1.00 0.00 H +HETATM30895 H2 HOH B6043 7.780 1.837 -34.944 1.00 0.00 H +HETATM30896 O HOH B6044 21.065 3.068 -23.136 1.00 0.00 O +HETATM30897 H1 HOH B6044 21.634 2.926 -23.892 1.00 0.00 H +HETATM30898 H2 HOH B6044 20.629 2.227 -23.002 1.00 0.00 H +HETATM30899 O HOH B6045 12.690 1.264 -33.868 1.00 0.00 O +HETATM30900 H1 HOH B6045 12.891 2.026 -33.324 1.00 0.00 H +HETATM30901 H2 HOH B6045 12.177 0.691 -33.298 1.00 0.00 H +HETATM30902 O HOH B6046 17.694 8.701 -33.441 1.00 0.00 O +HETATM30903 H1 HOH B6046 16.856 8.353 -33.747 1.00 0.00 H +HETATM30904 H2 HOH B6046 18.149 8.967 -34.240 1.00 0.00 H +HETATM30905 O HOH B6047 16.898 5.909 -26.619 1.00 0.00 O +HETATM30906 H1 HOH B6047 17.522 5.839 -27.341 1.00 0.00 H +HETATM30907 H2 HOH B6047 16.898 5.040 -26.216 1.00 0.00 H +HETATM30908 O HOH B6048 16.494 -1.714 -40.381 1.00 0.00 O +HETATM30909 H1 HOH B6048 16.300 -0.782 -40.276 1.00 0.00 H +HETATM30910 H2 HOH B6048 17.190 -1.887 -39.746 1.00 0.00 H +HETATM30911 O HOH B6049 19.272 -19.743 -41.298 1.00 0.00 O +HETATM30912 H1 HOH B6049 18.491 -19.966 -41.804 1.00 0.00 H +HETATM30913 H2 HOH B6049 19.277 -18.786 -41.272 1.00 0.00 H +HETATM30914 O HOH B6050 8.802 -19.603 -38.571 1.00 0.00 O +HETATM30915 H1 HOH B6050 9.757 -19.536 -38.577 1.00 0.00 H +HETATM30916 H2 HOH B6050 8.506 -18.778 -38.187 1.00 0.00 H +HETATM30917 O HOH B6051 15.049 1.269 -35.171 1.00 0.00 O +HETATM30918 H1 HOH B6051 14.445 1.296 -34.429 1.00 0.00 H +HETATM30919 H2 HOH B6051 15.839 1.707 -34.853 1.00 0.00 H +HETATM30920 O HOH B6052 34.483 3.727 -32.683 1.00 0.00 O +HETATM30921 H1 HOH B6052 33.761 3.104 -32.773 1.00 0.00 H +HETATM30922 H2 HOH B6052 34.174 4.361 -32.036 1.00 0.00 H +HETATM30923 O HOH B6053 15.434 -4.310 -21.351 1.00 0.00 O +HETATM30924 H1 HOH B6053 14.524 -4.035 -21.243 1.00 0.00 H +HETATM30925 H2 HOH B6053 15.377 -5.219 -21.645 1.00 0.00 H +HETATM30926 O HOH B6054 13.622 1.136 -28.485 1.00 0.00 O +HETATM30927 H1 HOH B6054 14.520 1.146 -28.154 1.00 0.00 H +HETATM30928 H2 HOH B6054 13.606 1.816 -29.158 1.00 0.00 H +HETATM30929 O HOH B6055 31.092 4.985 -34.562 1.00 0.00 O +HETATM30930 H1 HOH B6055 30.205 5.233 -34.821 1.00 0.00 H +HETATM30931 H2 HOH B6055 31.529 4.764 -35.385 1.00 0.00 H +HETATM30932 O HOH B6056 30.104 0.642 -24.121 1.00 0.00 O +HETATM30933 H1 HOH B6056 30.948 0.906 -24.488 1.00 0.00 H +HETATM30934 H2 HOH B6056 30.330 0.050 -23.403 1.00 0.00 H +HETATM30935 O HOH B6057 13.869 -0.461 -17.882 1.00 0.00 O +HETATM30936 H1 HOH B6057 13.676 -1.001 -17.115 1.00 0.00 H +HETATM30937 H2 HOH B6057 14.824 -0.462 -17.942 1.00 0.00 H +HETATM30938 O HOH B6058 18.579 -18.881 -30.610 1.00 0.00 O +HETATM30939 H1 HOH B6058 19.202 -19.581 -30.413 1.00 0.00 H +HETATM30940 H2 HOH B6058 17.735 -19.222 -30.315 1.00 0.00 H +HETATM30941 O HOH B6059 35.471 6.710 -34.196 1.00 0.00 O +HETATM30942 H1 HOH B6059 34.865 6.012 -34.449 1.00 0.00 H +HETATM30943 H2 HOH B6059 36.060 6.298 -33.564 1.00 0.00 H +HETATM30944 O HOH B6060 18.902 5.835 -37.581 1.00 0.00 O +HETATM30945 H1 HOH B6060 18.706 5.669 -36.659 1.00 0.00 H +HETATM30946 H2 HOH B6060 18.141 5.498 -38.053 1.00 0.00 H +HETATM30947 O HOH B6061 19.596 3.010 -30.394 1.00 0.00 O +HETATM30948 H1 HOH B6061 18.689 2.932 -30.692 1.00 0.00 H +HETATM30949 H2 HOH B6061 20.103 3.126 -31.197 1.00 0.00 H +HETATM30950 O HOH B6062 13.594 3.015 -18.545 1.00 0.00 O +HETATM30951 H1 HOH B6062 14.259 2.515 -19.018 1.00 0.00 H +HETATM30952 H2 HOH B6062 13.583 3.869 -18.979 1.00 0.00 H +HETATM30953 O HOH B6063 12.828 -18.001 -23.348 1.00 0.00 O +HETATM30954 H1 HOH B6063 13.380 -18.767 -23.505 1.00 0.00 H +HETATM30955 H2 HOH B6063 12.077 -18.342 -22.861 1.00 0.00 H +HETATM30956 O HOH B6064 22.294 -7.903 -41.948 1.00 0.00 O +HETATM30957 H1 HOH B6064 21.772 -7.148 -42.221 1.00 0.00 H +HETATM30958 H2 HOH B6064 21.860 -8.221 -41.156 1.00 0.00 H +HETATM30959 O HOH B6065 17.072 -4.322 -19.201 1.00 0.00 O +HETATM30960 H1 HOH B6065 17.716 -3.797 -19.677 1.00 0.00 H +HETATM30961 H2 HOH B6065 16.414 -4.548 -19.858 1.00 0.00 H +HETATM30962 O HOH B6066 20.129 -7.334 -37.273 1.00 0.00 O +HETATM30963 H1 HOH B6066 20.001 -7.512 -36.341 1.00 0.00 H +HETATM30964 H2 HOH B6066 19.246 -7.345 -37.643 1.00 0.00 H +HETATM30965 O HOH B6067 16.524 -0.436 -33.208 1.00 0.00 O +HETATM30966 H1 HOH B6067 15.732 -0.379 -32.674 1.00 0.00 H +HETATM30967 H2 HOH B6067 17.238 -0.253 -32.597 1.00 0.00 H +HETATM30968 O HOH B6068 24.654 -5.488 -37.539 1.00 0.00 O +HETATM30969 H1 HOH B6068 24.807 -4.645 -37.113 1.00 0.00 H +HETATM30970 H2 HOH B6068 24.450 -6.086 -36.820 1.00 0.00 H +HETATM30971 O HOH B6069 12.397 8.287 -28.912 1.00 0.00 O +HETATM30972 H1 HOH B6069 12.988 9.020 -28.738 1.00 0.00 H +HETATM30973 H2 HOH B6069 11.592 8.512 -28.446 1.00 0.00 H +HETATM30974 O HOH B6070 15.398 2.415 -16.465 1.00 0.00 O +HETATM30975 H1 HOH B6070 14.911 2.453 -17.289 1.00 0.00 H +HETATM30976 H2 HOH B6070 15.361 3.308 -16.123 1.00 0.00 H +HETATM30977 O HOH B6071 32.981 -19.876 -30.312 1.00 0.00 O +HETATM30978 H1 HOH B6071 33.138 -20.513 -29.615 1.00 0.00 H +HETATM30979 H2 HOH B6071 33.565 -19.146 -30.106 1.00 0.00 H +HETATM30980 O HOH B6072 17.741 -1.837 -35.408 1.00 0.00 O +HETATM30981 H1 HOH B6072 17.373 -1.609 -34.554 1.00 0.00 H +HETATM30982 H2 HOH B6072 17.193 -1.368 -36.038 1.00 0.00 H +HETATM30983 O HOH B6073 30.291 -0.611 -30.660 1.00 0.00 O +HETATM30984 H1 HOH B6073 30.533 -1.320 -30.065 1.00 0.00 H +HETATM30985 H2 HOH B6073 29.819 -1.045 -31.371 1.00 0.00 H +HETATM30986 O HOH B6074 7.082 9.525 -27.252 1.00 0.00 O +HETATM30987 H1 HOH B6074 7.061 10.476 -27.141 1.00 0.00 H +HETATM30988 H2 HOH B6074 7.913 9.354 -27.695 1.00 0.00 H +HETATM30989 O HOH B6075 12.461 0.356 -25.255 1.00 0.00 O +HETATM30990 H1 HOH B6075 13.079 -0.341 -25.474 1.00 0.00 H +HETATM30991 H2 HOH B6075 11.903 -0.022 -24.575 1.00 0.00 H +HETATM30992 O HOH B6076 30.848 -5.320 -41.792 1.00 0.00 O +HETATM30993 H1 HOH B6076 30.946 -6.100 -42.339 1.00 0.00 H +HETATM30994 H2 HOH B6076 30.065 -4.885 -42.133 1.00 0.00 H +HETATM30995 O HOH B6077 24.496 7.424 -39.796 1.00 0.00 O +HETATM30996 H1 HOH B6077 25.355 7.142 -39.483 1.00 0.00 H +HETATM30997 H2 HOH B6077 23.881 7.091 -39.143 1.00 0.00 H +HETATM30998 O HOH B6078 13.986 -16.008 -41.285 1.00 0.00 O +HETATM30999 H1 HOH B6078 14.077 -15.365 -40.582 1.00 0.00 H +HETATM31000 H2 HOH B6078 13.165 -16.462 -41.091 1.00 0.00 H +HETATM31001 O HOH B6079 16.830 8.577 -39.676 1.00 0.00 O +HETATM31002 H1 HOH B6079 16.840 9.408 -39.200 1.00 0.00 H +HETATM31003 H2 HOH B6079 17.233 8.780 -40.521 1.00 0.00 H +HETATM31004 O HOH B6080 11.761 3.320 -23.045 1.00 0.00 O +HETATM31005 H1 HOH B6080 11.955 3.103 -23.957 1.00 0.00 H +HETATM31006 H2 HOH B6080 12.588 3.656 -22.697 1.00 0.00 H +HETATM31007 O HOH B6081 15.839 8.248 -31.183 1.00 0.00 O +HETATM31008 H1 HOH B6081 16.636 8.110 -31.695 1.00 0.00 H +HETATM31009 H2 HOH B6081 16.151 8.418 -30.294 1.00 0.00 H +HETATM31010 O HOH B6082 7.309 8.264 -35.563 1.00 0.00 O +HETATM31011 H1 HOH B6082 7.978 7.755 -36.019 1.00 0.00 H +HETATM31012 H2 HOH B6082 6.524 7.718 -35.601 1.00 0.00 H +HETATM31013 O HOH B6083 31.552 2.575 -29.941 1.00 0.00 O +HETATM31014 H1 HOH B6083 31.356 2.558 -30.878 1.00 0.00 H +HETATM31015 H2 HOH B6083 31.710 1.660 -29.711 1.00 0.00 H +HETATM31016 O HOH B6084 8.982 4.523 -34.079 1.00 0.00 O +HETATM31017 H1 HOH B6084 9.384 5.359 -33.844 1.00 0.00 H +HETATM31018 H2 HOH B6084 8.146 4.763 -34.480 1.00 0.00 H +HETATM31019 O HOH B6085 7.041 6.569 -42.749 1.00 0.00 O +HETATM31020 H1 HOH B6085 7.817 6.882 -43.214 1.00 0.00 H +HETATM31021 H2 HOH B6085 6.863 5.710 -43.131 1.00 0.00 H +HETATM31022 O HOH B6086 35.237 7.682 -27.822 1.00 0.00 O +HETATM31023 H1 HOH B6086 35.733 6.948 -28.186 1.00 0.00 H +HETATM31024 H2 HOH B6086 35.893 8.361 -27.664 1.00 0.00 H +HETATM31025 O HOH B6087 27.994 -5.556 -34.457 1.00 0.00 O +HETATM31026 H1 HOH B6087 27.368 -5.520 -33.734 1.00 0.00 H +HETATM31027 H2 HOH B6087 28.766 -5.094 -34.129 1.00 0.00 H +HETATM31028 O HOH B6088 7.140 -1.126 -29.539 1.00 0.00 O +HETATM31029 H1 HOH B6088 6.450 -0.741 -30.079 1.00 0.00 H +HETATM31030 H2 HOH B6088 7.633 -1.683 -30.142 1.00 0.00 H +HETATM31031 O HOH B6089 9.573 6.681 -24.999 1.00 0.00 O +HETATM31032 H1 HOH B6089 9.391 6.634 -25.937 1.00 0.00 H +HETATM31033 H2 HOH B6089 10.081 7.486 -24.894 1.00 0.00 H +HETATM31034 O HOH B6090 18.908 1.866 -27.533 1.00 0.00 O +HETATM31035 H1 HOH B6090 17.956 1.773 -27.508 1.00 0.00 H +HETATM31036 H2 HOH B6090 19.148 1.640 -28.431 1.00 0.00 H +HETATM31037 O HOH B6091 18.584 1.180 -36.781 1.00 0.00 O +HETATM31038 H1 HOH B6091 19.114 1.620 -37.446 1.00 0.00 H +HETATM31039 H2 HOH B6091 18.031 0.575 -37.276 1.00 0.00 H +HETATM31040 O HOH B6092 9.069 -14.005 -41.240 1.00 0.00 O +HETATM31041 H1 HOH B6092 9.631 -13.338 -41.635 1.00 0.00 H +HETATM31042 H2 HOH B6092 9.604 -14.387 -40.544 1.00 0.00 H +HETATM31043 O HOH B6093 22.640 3.412 -43.046 1.00 0.00 O +HETATM31044 H1 HOH B6093 23.095 4.182 -42.705 1.00 0.00 H +HETATM31045 H2 HOH B6093 21.769 3.732 -43.282 1.00 0.00 H +HETATM31046 O HOH B6094 12.823 2.289 -15.032 1.00 0.00 O +HETATM31047 H1 HOH B6094 12.236 2.179 -15.780 1.00 0.00 H +HETATM31048 H2 HOH B6094 13.702 2.214 -15.405 1.00 0.00 H +HETATM31049 O HOH B6095 23.887 -7.588 -35.709 1.00 0.00 O +HETATM31050 H1 HOH B6095 23.335 -8.216 -36.175 1.00 0.00 H +HETATM31051 H2 HOH B6095 23.287 -7.136 -35.116 1.00 0.00 H +HETATM31052 O HOH B6096 5.765 -16.627 -37.308 1.00 0.00 O +HETATM31053 H1 HOH B6096 5.620 -17.541 -37.550 1.00 0.00 H +HETATM31054 H2 HOH B6096 5.701 -16.619 -36.353 1.00 0.00 H +HETATM31055 O HOH B6097 25.532 -19.895 -16.830 1.00 0.00 O +HETATM31056 H1 HOH B6097 24.935 -20.133 -16.121 1.00 0.00 H +HETATM31057 H2 HOH B6097 25.924 -19.069 -16.547 1.00 0.00 H +HETATM31058 O HOH B6098 14.324 -15.250 -16.926 1.00 0.00 O +HETATM31059 H1 HOH B6098 14.194 -15.351 -15.983 1.00 0.00 H +HETATM31060 H2 HOH B6098 13.595 -14.699 -17.212 1.00 0.00 H +HETATM31061 O HOH B6099 10.683 -19.186 -15.528 1.00 0.00 O +HETATM31062 H1 HOH B6099 10.865 -18.377 -16.005 1.00 0.00 H +HETATM31063 H2 HOH B6099 10.552 -19.843 -16.212 1.00 0.00 H +HETATM31064 O HOH B6100 18.244 1.863 -18.618 1.00 0.00 O +HETATM31065 H1 HOH B6100 18.341 1.584 -17.707 1.00 0.00 H +HETATM31066 H2 HOH B6100 18.768 1.237 -19.118 1.00 0.00 H +HETATM31067 O HOH B6101 10.376 6.244 -41.064 1.00 0.00 O +HETATM31068 H1 HOH B6101 10.459 5.523 -40.440 1.00 0.00 H +HETATM31069 H2 HOH B6101 9.556 6.675 -40.826 1.00 0.00 H +HETATM31070 O HOH B6102 14.904 6.277 -28.442 1.00 0.00 O +HETATM31071 H1 HOH B6102 15.359 6.071 -27.626 1.00 0.00 H +HETATM31072 H2 HOH B6102 14.737 7.219 -28.393 1.00 0.00 H +HETATM31073 O HOH B6103 21.884 3.263 -20.687 1.00 0.00 O +HETATM31074 H1 HOH B6103 21.533 3.367 -21.571 1.00 0.00 H +HETATM31075 H2 HOH B6103 21.124 3.370 -20.113 1.00 0.00 H +HETATM31076 O HOH B6104 12.623 -4.191 -22.411 1.00 0.00 O +HETATM31077 H1 HOH B6104 12.049 -4.449 -21.689 1.00 0.00 H +HETATM31078 H2 HOH B6104 12.622 -3.234 -22.387 1.00 0.00 H +HETATM31079 O HOH B6105 22.039 7.745 -27.105 1.00 0.00 O +HETATM31080 H1 HOH B6105 22.421 8.267 -26.401 1.00 0.00 H +HETATM31081 H2 HOH B6105 22.610 7.902 -27.858 1.00 0.00 H +HETATM31082 O HOH B6106 19.770 3.973 -19.061 1.00 0.00 O +HETATM31083 H1 HOH B6106 19.259 3.192 -18.851 1.00 0.00 H +HETATM31084 H2 HOH B6106 19.210 4.474 -19.654 1.00 0.00 H +HETATM31085 O HOH B6107 19.166 -3.189 -20.799 1.00 0.00 O +HETATM31086 H1 HOH B6107 19.729 -3.799 -20.322 1.00 0.00 H +HETATM31087 H2 HOH B6107 19.057 -3.588 -21.662 1.00 0.00 H +HETATM31088 O HOH B6108 19.111 -0.706 -19.621 1.00 0.00 O +HETATM31089 H1 HOH B6108 19.230 -1.515 -20.119 1.00 0.00 H +HETATM31090 H2 HOH B6108 19.824 -0.709 -18.983 1.00 0.00 H +HETATM31091 O HOH B6109 11.146 0.678 -42.511 1.00 0.00 O +HETATM31092 H1 HOH B6109 10.241 0.717 -42.821 1.00 0.00 H +HETATM31093 H2 HOH B6109 11.497 1.551 -42.685 1.00 0.00 H +HETATM31094 O HOH B6110 9.548 3.547 -15.241 1.00 0.00 O +HETATM31095 H1 HOH B6110 9.403 2.611 -15.381 1.00 0.00 H +HETATM31096 H2 HOH B6110 10.235 3.587 -14.576 1.00 0.00 H +HETATM31097 O HOH B6111 20.326 5.598 -23.502 1.00 0.00 O +HETATM31098 H1 HOH B6111 20.456 5.608 -24.451 1.00 0.00 H +HETATM31099 H2 HOH B6111 20.265 4.670 -23.278 1.00 0.00 H +HETATM31100 O HOH B6112 17.286 9.302 -18.022 1.00 0.00 O +HETATM31101 H1 HOH B6112 17.148 10.090 -17.496 1.00 0.00 H +HETATM31102 H2 HOH B6112 18.222 9.119 -17.939 1.00 0.00 H +HETATM31103 O HOH B6113 11.255 5.346 -21.078 1.00 0.00 O +HETATM31104 H1 HOH B6113 11.763 5.741 -21.787 1.00 0.00 H +HETATM31105 H2 HOH B6113 10.895 4.545 -21.458 1.00 0.00 H +HETATM31106 O HOH B6114 14.088 -17.632 -18.216 1.00 0.00 O +HETATM31107 H1 HOH B6114 13.720 -18.374 -17.737 1.00 0.00 H +HETATM31108 H2 HOH B6114 14.097 -16.917 -17.580 1.00 0.00 H +HETATM31109 O HOH B6115 9.198 0.787 -15.214 1.00 0.00 O +HETATM31110 H1 HOH B6115 8.324 0.674 -15.587 1.00 0.00 H +HETATM31111 H2 HOH B6115 9.792 0.475 -15.895 1.00 0.00 H +HETATM31112 O HOH B6116 30.149 -3.185 -20.756 1.00 0.00 O +HETATM31113 H1 HOH B6116 30.749 -3.879 -20.483 1.00 0.00 H +HETATM31114 H2 HOH B6116 29.321 -3.399 -20.327 1.00 0.00 H +HETATM31115 O HOH B6117 17.326 -0.107 -13.372 1.00 0.00 O +HETATM31116 H1 HOH B6117 16.438 -0.287 -13.681 1.00 0.00 H +HETATM31117 H2 HOH B6117 17.637 -0.945 -13.032 1.00 0.00 H +HETATM31118 O HOH B6118 16.265 0.889 -27.397 1.00 0.00 O +HETATM31119 H1 HOH B6118 16.679 0.140 -26.969 1.00 0.00 H +HETATM31120 H2 HOH B6118 16.517 0.810 -28.317 1.00 0.00 H +HETATM31121 O HOH B6119 13.429 -2.579 -16.179 1.00 0.00 O +HETATM31122 H1 HOH B6119 13.579 -2.093 -15.368 1.00 0.00 H +HETATM31123 H2 HOH B6119 14.299 -2.873 -16.448 1.00 0.00 H +HETATM31124 O HOH B6120 22.011 4.842 -26.622 1.00 0.00 O +HETATM31125 H1 HOH B6120 21.609 4.793 -27.489 1.00 0.00 H +HETATM31126 H2 HOH B6120 22.322 5.744 -26.552 1.00 0.00 H +HETATM31127 O HOH B6121 5.526 5.506 -20.190 1.00 0.00 O +HETATM31128 H1 HOH B6121 5.413 4.710 -19.671 1.00 0.00 H +HETATM31129 H2 HOH B6121 6.466 5.546 -20.367 1.00 0.00 H +HETATM31130 O HOH B6122 14.361 5.100 -40.361 1.00 0.00 O +HETATM31131 H1 HOH B6122 15.081 5.170 -40.987 1.00 0.00 H +HETATM31132 H2 HOH B6122 13.921 5.949 -40.406 1.00 0.00 H +HETATM31133 O HOH B6123 32.399 -16.521 -20.418 1.00 0.00 O +HETATM31134 H1 HOH B6123 32.401 -17.349 -19.938 1.00 0.00 H +HETATM31135 H2 HOH B6123 32.983 -15.952 -19.918 1.00 0.00 H +HETATM31136 O HOH B6124 11.114 -3.158 -17.686 1.00 0.00 O +HETATM31137 H1 HOH B6124 11.005 -4.065 -17.398 1.00 0.00 H +HETATM31138 H2 HOH B6124 11.972 -2.901 -17.348 1.00 0.00 H +HETATM31139 O HOH B6125 15.547 -16.632 -21.321 1.00 0.00 O +HETATM31140 H1 HOH B6125 14.743 -16.725 -20.810 1.00 0.00 H +HETATM31141 H2 HOH B6125 16.137 -17.296 -20.965 1.00 0.00 H +HETATM31142 O HOH B6126 14.112 -7.529 -30.370 1.00 0.00 O +HETATM31143 H1 HOH B6126 14.386 -6.975 -31.100 1.00 0.00 H +HETATM31144 H2 HOH B6126 14.877 -8.073 -30.181 1.00 0.00 H +HETATM31145 O HOH B6127 10.497 1.820 -38.652 1.00 0.00 O +HETATM31146 H1 HOH B6127 11.112 2.151 -39.307 1.00 0.00 H +HETATM31147 H2 HOH B6127 11.016 1.749 -37.850 1.00 0.00 H +HETATM31148 O HOH B6128 6.812 3.682 -40.863 1.00 0.00 O +HETATM31149 H1 HOH B6128 7.332 3.186 -41.495 1.00 0.00 H +HETATM31150 H2 HOH B6128 7.250 3.536 -40.025 1.00 0.00 H +HETATM31151 O HOH B6129 6.904 0.735 -20.819 1.00 0.00 O +HETATM31152 H1 HOH B6129 7.154 0.067 -21.457 1.00 0.00 H +HETATM31153 H2 HOH B6129 7.590 1.399 -20.885 1.00 0.00 H +HETATM31154 O HOH B6130 13.041 6.016 -23.088 1.00 0.00 O +HETATM31155 H1 HOH B6130 13.053 6.463 -23.934 1.00 0.00 H +HETATM31156 H2 HOH B6130 13.870 6.261 -22.676 1.00 0.00 H +HETATM31157 O HOH B6131 16.473 -17.995 -15.016 1.00 0.00 O +HETATM31158 H1 HOH B6131 15.593 -18.194 -15.336 1.00 0.00 H +HETATM31159 H2 HOH B6131 16.349 -17.776 -14.093 1.00 0.00 H +HETATM31160 O HOH B6132 17.789 0.908 -15.973 1.00 0.00 O +HETATM31161 H1 HOH B6132 16.982 1.403 -16.117 1.00 0.00 H +HETATM31162 H2 HOH B6132 18.067 1.154 -15.091 1.00 0.00 H +HETATM31163 O HOH B6133 7.538 5.857 -16.707 1.00 0.00 O +HETATM31164 H1 HOH B6133 6.658 6.195 -16.869 1.00 0.00 H +HETATM31165 H2 HOH B6133 7.438 5.281 -15.949 1.00 0.00 H +HETATM31166 O HOH B6134 32.129 3.224 -39.255 1.00 0.00 O +HETATM31167 H1 HOH B6134 32.896 3.110 -39.816 1.00 0.00 H +HETATM31168 H2 HOH B6134 31.781 4.082 -39.496 1.00 0.00 H +HETATM31169 O HOH B6135 17.735 8.151 -20.993 1.00 0.00 O +HETATM31170 H1 HOH B6135 18.491 8.162 -20.406 1.00 0.00 H +HETATM31171 H2 HOH B6135 17.542 9.075 -21.153 1.00 0.00 H +HETATM31172 O HOH B6136 21.507 -18.082 -21.446 1.00 0.00 O +HETATM31173 H1 HOH B6136 21.143 -18.230 -20.573 1.00 0.00 H +HETATM31174 H2 HOH B6136 22.411 -18.390 -21.384 1.00 0.00 H +HETATM31175 O HOH B6137 14.523 1.485 -23.288 1.00 0.00 O +HETATM31176 H1 HOH B6137 13.859 1.405 -23.973 1.00 0.00 H +HETATM31177 H2 HOH B6137 14.614 0.599 -22.937 1.00 0.00 H +HETATM31178 O HOH B6138 24.969 -0.787 -22.808 1.00 0.00 O +HETATM31179 H1 HOH B6138 24.657 -1.074 -23.666 1.00 0.00 H +HETATM31180 H2 HOH B6138 24.172 -0.598 -22.313 1.00 0.00 H +HETATM31181 O HOH B6139 20.163 -16.829 -14.408 1.00 0.00 O +HETATM31182 H1 HOH B6139 19.800 -17.698 -14.584 1.00 0.00 H +HETATM31183 H2 HOH B6139 20.682 -16.625 -15.186 1.00 0.00 H +HETATM31184 O HOH B6140 22.730 -4.461 -17.238 1.00 0.00 O +HETATM31185 H1 HOH B6140 23.403 -3.781 -17.280 1.00 0.00 H +HETATM31186 H2 HOH B6140 21.922 -3.987 -17.043 1.00 0.00 H +HETATM31187 O HOH B6141 18.693 -18.632 -23.145 1.00 0.00 O +HETATM31188 H1 HOH B6141 19.593 -18.582 -22.822 1.00 0.00 H +HETATM31189 H2 HOH B6141 18.568 -19.555 -23.365 1.00 0.00 H +HETATM31190 O HOH B6142 13.881 -18.919 -15.002 1.00 0.00 O +HETATM31191 H1 HOH B6142 13.224 -18.778 -14.320 1.00 0.00 H +HETATM31192 H2 HOH B6142 13.817 -19.853 -15.206 1.00 0.00 H +HETATM31193 O HOH B6143 15.764 1.828 -19.979 1.00 0.00 O +HETATM31194 H1 HOH B6143 15.924 2.313 -20.789 1.00 0.00 H +HETATM31195 H2 HOH B6143 16.624 1.763 -19.564 1.00 0.00 H +HETATM31196 O HOH B6144 24.115 -12.158 -41.538 1.00 0.00 O +HETATM31197 H1 HOH B6144 24.828 -11.804 -41.007 1.00 0.00 H +HETATM31198 H2 HOH B6144 23.679 -11.386 -41.900 1.00 0.00 H +HETATM31199 O HOH B6145 20.760 -2.925 -16.749 1.00 0.00 O +HETATM31200 H1 HOH B6145 20.869 -2.494 -15.901 1.00 0.00 H +HETATM31201 H2 HOH B6145 20.173 -3.659 -16.571 1.00 0.00 H +HETATM31202 O HOH B6146 20.081 0.724 -39.367 1.00 0.00 O +HETATM31203 H1 HOH B6146 19.996 0.581 -40.310 1.00 0.00 H +HETATM31204 H2 HOH B6146 20.651 0.016 -39.068 1.00 0.00 H +HETATM31205 O HOH B6147 12.768 7.361 -25.461 1.00 0.00 O +HETATM31206 H1 HOH B6147 12.457 7.090 -26.325 1.00 0.00 H +HETATM31207 H2 HOH B6147 12.169 8.060 -25.199 1.00 0.00 H +HETATM31208 O HOH B6148 30.722 -17.173 -17.741 1.00 0.00 O +HETATM31209 H1 HOH B6148 30.388 -17.492 -18.579 1.00 0.00 H +HETATM31210 H2 HOH B6148 31.265 -17.889 -17.411 1.00 0.00 H +HETATM31211 O HOH B6149 21.426 8.537 -39.892 1.00 0.00 O +HETATM31212 H1 HOH B6149 21.290 7.611 -40.092 1.00 0.00 H +HETATM31213 H2 HOH B6149 20.758 8.994 -40.403 1.00 0.00 H +HETATM31214 O HOH B6150 14.714 -19.010 -41.970 1.00 0.00 O +HETATM31215 H1 HOH B6150 14.030 -19.680 -41.994 1.00 0.00 H +HETATM31216 H2 HOH B6150 14.301 -18.232 -42.343 1.00 0.00 H +HETATM31217 O HOH B6151 13.661 8.982 -32.608 1.00 0.00 O +HETATM31218 H1 HOH B6151 14.240 8.660 -31.918 1.00 0.00 H +HETATM31219 H2 HOH B6151 13.139 9.663 -32.184 1.00 0.00 H +HETATM31220 O HOH B6152 18.461 -3.325 -29.280 1.00 0.00 O +HETATM31221 H1 HOH B6152 18.093 -4.205 -29.208 1.00 0.00 H +HETATM31222 H2 HOH B6152 17.822 -2.840 -29.803 1.00 0.00 H +HETATM31223 O HOH B6153 18.750 -4.951 -16.786 1.00 0.00 O +HETATM31224 H1 HOH B6153 18.628 -5.900 -16.809 1.00 0.00 H +HETATM31225 H2 HOH B6153 18.831 -4.698 -17.706 1.00 0.00 H +HETATM31226 O HOH B6154 11.130 -20.010 -22.248 1.00 0.00 O +HETATM31227 H1 HOH B6154 10.780 -19.383 -21.615 1.00 0.00 H +HETATM31228 H2 HOH B6154 10.992 -20.865 -21.839 1.00 0.00 H +HETATM31229 O HOH B6155 20.299 -12.390 -37.790 1.00 0.00 O +HETATM31230 H1 HOH B6155 20.991 -12.511 -38.440 1.00 0.00 H +HETATM31231 H2 HOH B6155 20.028 -13.279 -37.561 1.00 0.00 H +HETATM31232 O HOH B6156 17.871 -13.840 -35.268 1.00 0.00 O +HETATM31233 H1 HOH B6156 18.692 -14.267 -35.511 1.00 0.00 H +HETATM31234 H2 HOH B6156 17.205 -14.284 -35.793 1.00 0.00 H +HETATM31235 O HOH B6157 16.402 -13.975 -13.179 1.00 0.00 O +HETATM31236 H1 HOH B6157 16.749 -13.297 -12.600 1.00 0.00 H +HETATM31237 H2 HOH B6157 15.782 -13.514 -13.745 1.00 0.00 H +HETATM31238 O HOH B6158 30.589 -5.069 -36.730 1.00 0.00 O +HETATM31239 H1 HOH B6158 29.700 -4.842 -37.004 1.00 0.00 H +HETATM31240 H2 HOH B6158 31.120 -4.316 -36.988 1.00 0.00 H +HETATM31241 O HOH B6159 25.005 -12.640 -30.353 1.00 0.00 O +HETATM31242 H1 HOH B6159 25.192 -12.207 -31.186 1.00 0.00 H +HETATM31243 H2 HOH B6159 24.608 -11.958 -29.811 1.00 0.00 H +HETATM31244 O HOH B6160 35.567 -7.253 -22.988 1.00 0.00 O +HETATM31245 H1 HOH B6160 34.869 -6.637 -23.212 1.00 0.00 H +HETATM31246 H2 HOH B6160 35.177 -8.116 -23.127 1.00 0.00 H +HETATM31247 O HOH B6161 29.065 -12.086 -28.545 1.00 0.00 O +HETATM31248 H1 HOH B6161 28.691 -11.718 -29.346 1.00 0.00 H +HETATM31249 H2 HOH B6161 28.699 -12.969 -28.493 1.00 0.00 H +HETATM31250 O HOH B6162 33.107 -16.192 -32.492 1.00 0.00 O +HETATM31251 H1 HOH B6162 32.965 -15.892 -33.389 1.00 0.00 H +HETATM31252 H2 HOH B6162 33.342 -17.116 -32.581 1.00 0.00 H +HETATM31253 O HOH B6163 29.470 -12.275 -32.012 1.00 0.00 O +HETATM31254 H1 HOH B6163 28.893 -11.701 -32.515 1.00 0.00 H +HETATM31255 H2 HOH B6163 30.131 -12.562 -32.642 1.00 0.00 H +HETATM31256 O HOH B6164 29.768 -18.836 -32.203 1.00 0.00 O +HETATM31257 H1 HOH B6164 28.852 -18.717 -31.953 1.00 0.00 H +HETATM31258 H2 HOH B6164 29.738 -19.444 -32.941 1.00 0.00 H +HETATM31259 O HOH B6165 5.689 -13.458 -25.562 1.00 0.00 O +HETATM31260 H1 HOH B6165 6.407 -12.854 -25.373 1.00 0.00 H +HETATM31261 H2 HOH B6165 5.346 -13.165 -26.406 1.00 0.00 H +HETATM31262 O HOH B6166 25.016 -8.162 -41.437 1.00 0.00 O +HETATM31263 H1 HOH B6166 24.073 -8.067 -41.572 1.00 0.00 H +HETATM31264 H2 HOH B6166 25.189 -9.089 -41.604 1.00 0.00 H +HETATM31265 O HOH B6167 24.251 -15.296 -30.637 1.00 0.00 O +HETATM31266 H1 HOH B6167 24.821 -15.703 -31.290 1.00 0.00 H +HETATM31267 H2 HOH B6167 24.625 -14.425 -30.501 1.00 0.00 H +HETATM31268 O HOH B6168 33.849 3.137 -28.277 1.00 0.00 O +HETATM31269 H1 HOH B6168 33.192 3.267 -28.960 1.00 0.00 H +HETATM31270 H2 HOH B6168 34.664 2.979 -28.755 1.00 0.00 H +HETATM31271 O HOH B6169 33.389 -17.401 -39.196 1.00 0.00 O +HETATM31272 H1 HOH B6169 33.844 -18.168 -39.544 1.00 0.00 H +HETATM31273 H2 HOH B6169 32.669 -17.251 -39.808 1.00 0.00 H +HETATM31274 O HOH B6170 21.498 -13.169 -42.485 1.00 0.00 O +HETATM31275 H1 HOH B6170 20.831 -13.334 -41.818 1.00 0.00 H +HETATM31276 H2 HOH B6170 22.085 -12.529 -42.084 1.00 0.00 H +HETATM31277 O HOH B6171 25.162 -2.946 -16.499 1.00 0.00 O +HETATM31278 H1 HOH B6171 25.920 -3.313 -16.954 1.00 0.00 H +HETATM31279 H2 HOH B6171 25.166 -3.374 -15.643 1.00 0.00 H +HETATM31280 O HOH B6172 31.568 -14.750 -28.377 1.00 0.00 O +HETATM31281 H1 HOH B6172 31.787 -14.347 -29.217 1.00 0.00 H +HETATM31282 H2 HOH B6172 31.391 -15.666 -28.589 1.00 0.00 H +HETATM31283 O HOH B6173 31.079 -13.216 -37.646 1.00 0.00 O +HETATM31284 H1 HOH B6173 30.514 -13.979 -37.767 1.00 0.00 H +HETATM31285 H2 HOH B6173 31.392 -13.007 -38.527 1.00 0.00 H +HETATM31286 O HOH B6174 6.091 2.705 -29.887 1.00 0.00 O +HETATM31287 H1 HOH B6174 5.841 1.797 -30.057 1.00 0.00 H +HETATM31288 H2 HOH B6174 6.988 2.650 -29.558 1.00 0.00 H +HETATM31289 O HOH B6175 20.426 -8.927 -22.650 1.00 0.00 O +HETATM31290 H1 HOH B6175 19.749 -8.454 -23.134 1.00 0.00 H +HETATM31291 H2 HOH B6175 21.006 -8.241 -22.317 1.00 0.00 H +HETATM31292 O HOH B6176 24.094 3.618 -33.957 1.00 0.00 O +HETATM31293 H1 HOH B6176 24.466 4.430 -34.299 1.00 0.00 H +HETATM31294 H2 HOH B6176 24.543 2.925 -34.441 1.00 0.00 H +HETATM31295 O HOH B6177 22.336 -13.180 -39.259 1.00 0.00 O +HETATM31296 H1 HOH B6177 22.825 -12.671 -39.906 1.00 0.00 H +HETATM31297 H2 HOH B6177 22.413 -14.086 -39.559 1.00 0.00 H +HETATM31298 O HOH B6178 11.244 -16.270 -25.183 1.00 0.00 O +HETATM31299 H1 HOH B6178 11.758 -16.771 -24.551 1.00 0.00 H +HETATM31300 H2 HOH B6178 10.738 -16.930 -25.658 1.00 0.00 H +HETATM31301 O HOH B6179 30.925 -14.569 -23.406 1.00 0.00 O +HETATM31302 H1 HOH B6179 31.800 -14.904 -23.602 1.00 0.00 H +HETATM31303 H2 HOH B6179 30.550 -14.362 -24.262 1.00 0.00 H +HETATM31304 O HOH B6180 16.136 -13.051 -22.231 1.00 0.00 O +HETATM31305 H1 HOH B6180 16.976 -13.393 -22.539 1.00 0.00 H +HETATM31306 H2 HOH B6180 16.257 -12.931 -21.289 1.00 0.00 H +HETATM31307 O HOH B6181 11.059 -11.261 -29.799 1.00 0.00 O +HETATM31308 H1 HOH B6181 10.173 -11.342 -29.447 1.00 0.00 H +HETATM31309 H2 HOH B6181 11.035 -10.463 -30.328 1.00 0.00 H +HETATM31310 O HOH B6182 35.161 -19.486 -39.769 1.00 0.00 O +HETATM31311 H1 HOH B6182 35.824 -19.423 -40.456 1.00 0.00 H +HETATM31312 H2 HOH B6182 34.771 -20.352 -39.891 1.00 0.00 H +HETATM31313 O HOH B6183 24.749 -8.865 -29.309 1.00 0.00 O +HETATM31314 H1 HOH B6183 24.359 -8.787 -30.180 1.00 0.00 H +HETATM31315 H2 HOH B6183 24.391 -8.126 -28.818 1.00 0.00 H +HETATM31316 O HOH B6184 29.079 -3.572 -25.225 1.00 0.00 O +HETATM31317 H1 HOH B6184 28.638 -2.940 -25.793 1.00 0.00 H +HETATM31318 H2 HOH B6184 28.471 -3.706 -24.498 1.00 0.00 H +HETATM31319 O HOH B6185 6.871 5.196 -32.056 1.00 0.00 O +HETATM31320 H1 HOH B6185 7.512 4.613 -32.463 1.00 0.00 H +HETATM31321 H2 HOH B6185 6.069 4.676 -32.008 1.00 0.00 H +HETATM31322 O HOH B6186 6.187 -16.749 -41.039 1.00 0.00 O +HETATM31323 H1 HOH B6186 6.532 -16.244 -41.775 1.00 0.00 H +HETATM31324 H2 HOH B6186 5.248 -16.816 -41.213 1.00 0.00 H +HETATM31325 O HOH B6187 31.081 2.815 -36.798 1.00 0.00 O +HETATM31326 H1 HOH B6187 31.792 2.406 -36.304 1.00 0.00 H +HETATM31327 H2 HOH B6187 31.454 2.979 -37.664 1.00 0.00 H +HETATM31328 O HOH B6188 25.457 -8.024 -38.305 1.00 0.00 O +HETATM31329 H1 HOH B6188 25.916 -7.864 -37.481 1.00 0.00 H +HETATM31330 H2 HOH B6188 25.183 -7.156 -38.600 1.00 0.00 H +HETATM31331 O HOH B6189 23.645 -13.179 -15.926 1.00 0.00 O +HETATM31332 H1 HOH B6189 22.954 -13.625 -15.437 1.00 0.00 H +HETATM31333 H2 HOH B6189 23.728 -13.681 -16.737 1.00 0.00 H +HETATM31334 O HOH B6190 31.189 -9.054 -27.670 1.00 0.00 O +HETATM31335 H1 HOH B6190 30.747 -9.589 -27.011 1.00 0.00 H +HETATM31336 H2 HOH B6190 30.487 -8.544 -28.075 1.00 0.00 H +HETATM31337 O HOH B6191 7.324 -5.623 -37.491 1.00 0.00 O +HETATM31338 H1 HOH B6191 6.702 -5.673 -38.218 1.00 0.00 H +HETATM31339 H2 HOH B6191 7.390 -6.522 -37.170 1.00 0.00 H +HETATM31340 O HOH B6192 32.371 -16.572 -25.283 1.00 0.00 O +HETATM31341 H1 HOH B6192 32.094 -16.103 -26.070 1.00 0.00 H +HETATM31342 H2 HOH B6192 31.675 -17.209 -25.125 1.00 0.00 H +HETATM31343 O HOH B6193 27.254 -0.699 -41.942 1.00 0.00 O +HETATM31344 H1 HOH B6193 28.032 -1.103 -41.559 1.00 0.00 H +HETATM31345 H2 HOH B6193 27.014 -0.007 -41.326 1.00 0.00 H +HETATM31346 O HOH B6194 25.524 -12.403 -13.911 1.00 0.00 O +HETATM31347 H1 HOH B6194 25.084 -12.668 -14.719 1.00 0.00 H +HETATM31348 H2 HOH B6194 24.902 -12.617 -13.217 1.00 0.00 H +HETATM31349 O HOH B6195 34.846 3.580 -37.307 1.00 0.00 O +HETATM31350 H1 HOH B6195 34.994 4.133 -38.074 1.00 0.00 H +HETATM31351 H2 HOH B6195 35.059 2.695 -37.604 1.00 0.00 H +HETATM31352 O HOH B6196 26.895 -19.430 -34.562 1.00 0.00 O +HETATM31353 H1 HOH B6196 27.028 -19.086 -33.679 1.00 0.00 H +HETATM31354 H2 HOH B6196 26.220 -20.101 -34.458 1.00 0.00 H +HETATM31355 O HOH B6197 29.812 -15.756 -13.870 1.00 0.00 O +HETATM31356 H1 HOH B6197 29.548 -15.164 -14.574 1.00 0.00 H +HETATM31357 H2 HOH B6197 29.063 -15.768 -13.273 1.00 0.00 H +HETATM31358 O HOH B6198 32.649 -19.571 -19.789 1.00 0.00 O +HETATM31359 H1 HOH B6198 31.740 -19.813 -19.968 1.00 0.00 H +HETATM31360 H2 HOH B6198 33.087 -20.402 -19.605 1.00 0.00 H +HETATM31361 O HOH B6199 32.683 0.165 -29.612 1.00 0.00 O +HETATM31362 H1 HOH B6199 31.834 -0.120 -29.949 1.00 0.00 H +HETATM31363 H2 HOH B6199 33.061 -0.621 -29.218 1.00 0.00 H +HETATM31364 O HOH B6200 28.991 -15.141 -31.330 1.00 0.00 O +HETATM31365 H1 HOH B6200 29.393 -14.305 -31.568 1.00 0.00 H +HETATM31366 H2 HOH B6200 29.732 -15.721 -31.152 1.00 0.00 H +HETATM31367 O HOH B6201 30.604 -19.157 -23.032 1.00 0.00 O +HETATM31368 H1 HOH B6201 30.301 -18.789 -23.862 1.00 0.00 H +HETATM31369 H2 HOH B6201 30.104 -18.688 -22.364 1.00 0.00 H +HETATM31370 O HOH B6202 28.160 3.727 -26.876 1.00 0.00 O +HETATM31371 H1 HOH B6202 28.948 3.640 -26.340 1.00 0.00 H +HETATM31372 H2 HOH B6202 28.487 3.881 -27.762 1.00 0.00 H +HETATM31373 O HOH B6203 31.950 -12.693 -19.203 1.00 0.00 O +HETATM31374 H1 HOH B6203 31.930 -13.433 -18.597 1.00 0.00 H +HETATM31375 H2 HOH B6203 32.733 -12.201 -18.955 1.00 0.00 H +HETATM31376 O HOH B6204 5.802 -8.353 -31.539 1.00 0.00 O +HETATM31377 H1 HOH B6204 6.069 -8.581 -30.649 1.00 0.00 H +HETATM31378 H2 HOH B6204 6.528 -7.833 -31.882 1.00 0.00 H +HETATM31379 O HOH B6205 31.365 -1.040 -34.965 1.00 0.00 O +HETATM31380 H1 HOH B6205 30.478 -1.058 -34.606 1.00 0.00 H +HETATM31381 H2 HOH B6205 31.815 -1.762 -34.528 1.00 0.00 H +HETATM31382 O HOH B6206 22.282 -10.617 -36.045 1.00 0.00 O +HETATM31383 H1 HOH B6206 21.914 -11.084 -36.796 1.00 0.00 H +HETATM31384 H2 HOH B6206 23.186 -10.925 -35.990 1.00 0.00 H +HETATM31385 O HOH B6207 23.971 5.561 -37.102 1.00 0.00 O +HETATM31386 H1 HOH B6207 24.494 4.814 -37.394 1.00 0.00 H +HETATM31387 H2 HOH B6207 23.225 5.580 -37.701 1.00 0.00 H +HETATM31388 O HOH B6208 10.421 5.627 -37.897 1.00 0.00 O +HETATM31389 H1 HOH B6208 9.981 6.451 -37.685 1.00 0.00 H +HETATM31390 H2 HOH B6208 9.708 5.009 -38.057 1.00 0.00 H +HETATM31391 O HOH B6209 28.870 2.980 -32.653 1.00 0.00 O +HETATM31392 H1 HOH B6209 28.599 3.539 -33.382 1.00 0.00 H +HETATM31393 H2 HOH B6209 28.179 2.321 -32.588 1.00 0.00 H +HETATM31394 O HOH B6210 5.659 -13.851 -35.856 1.00 0.00 O +HETATM31395 H1 HOH B6210 5.081 -14.292 -36.480 1.00 0.00 H +HETATM31396 H2 HOH B6210 6.337 -13.449 -36.400 1.00 0.00 H +HETATM31397 O HOH B6211 11.039 -18.547 -29.044 1.00 0.00 O +HETATM31398 H1 HOH B6211 11.981 -18.640 -29.191 1.00 0.00 H +HETATM31399 H2 HOH B6211 10.748 -17.941 -29.725 1.00 0.00 H +HETATM31400 O HOH B6212 26.607 -8.835 -15.041 1.00 0.00 O +HETATM31401 H1 HOH B6212 27.113 -9.447 -14.507 1.00 0.00 H +HETATM31402 H2 HOH B6212 27.100 -8.766 -15.859 1.00 0.00 H +HETATM31403 O HOH B6213 17.669 -16.397 -42.836 1.00 0.00 O +HETATM31404 H1 HOH B6213 17.077 -15.674 -43.043 1.00 0.00 H +HETATM31405 H2 HOH B6213 18.344 -16.356 -43.514 1.00 0.00 H +HETATM31406 O HOH B6214 30.088 -18.099 -25.579 1.00 0.00 O +HETATM31407 H1 HOH B6214 30.326 -18.002 -26.501 1.00 0.00 H +HETATM31408 H2 HOH B6214 29.548 -18.889 -25.552 1.00 0.00 H +HETATM31409 O HOH B6215 14.178 -15.787 -23.717 1.00 0.00 O +HETATM31410 H1 HOH B6215 14.785 -16.090 -23.041 1.00 0.00 H +HETATM31411 H2 HOH B6215 13.443 -16.399 -23.670 1.00 0.00 H +HETATM31412 O HOH B6216 33.302 -12.956 -14.652 1.00 0.00 O +HETATM31413 H1 HOH B6216 33.821 -12.182 -14.872 1.00 0.00 H +HETATM31414 H2 HOH B6216 33.142 -13.386 -15.492 1.00 0.00 H +HETATM31415 O HOH B6217 26.862 -18.456 -32.095 1.00 0.00 O +HETATM31416 H1 HOH B6217 26.685 -18.438 -31.155 1.00 0.00 H +HETATM31417 H2 HOH B6217 26.726 -17.553 -32.382 1.00 0.00 H +HETATM31418 O HOH B6218 27.745 -13.962 -26.684 1.00 0.00 O +HETATM31419 H1 HOH B6218 27.204 -13.368 -26.164 1.00 0.00 H +HETATM31420 H2 HOH B6218 27.309 -14.002 -27.535 1.00 0.00 H +HETATM31421 O HOH B6219 22.674 -10.409 -13.050 1.00 0.00 O +HETATM31422 H1 HOH B6219 22.561 -9.472 -12.895 1.00 0.00 H +HETATM31423 H2 HOH B6219 22.988 -10.467 -13.953 1.00 0.00 H +HETATM31424 O HOH B6220 33.623 -18.642 -33.849 1.00 0.00 O +HETATM31425 H1 HOH B6220 33.297 -19.412 -33.384 1.00 0.00 H +HETATM31426 H2 HOH B6220 33.214 -18.692 -34.713 1.00 0.00 H +HETATM31427 O HOH B6221 9.813 -0.925 -27.583 1.00 0.00 O +HETATM31428 H1 HOH B6221 8.903 -0.727 -27.804 1.00 0.00 H +HETATM31429 H2 HOH B6221 9.865 -0.793 -26.637 1.00 0.00 H +HETATM31430 O HOH B6222 27.200 -4.098 -23.684 1.00 0.00 O +HETATM31431 H1 HOH B6222 26.887 -3.631 -22.910 1.00 0.00 H +HETATM31432 H2 HOH B6222 27.656 -4.864 -23.335 1.00 0.00 H +HETATM31433 O HOH B6223 30.217 -7.382 -25.086 1.00 0.00 O +HETATM31434 H1 HOH B6223 30.959 -7.894 -25.409 1.00 0.00 H +HETATM31435 H2 HOH B6223 30.617 -6.667 -24.590 1.00 0.00 H +HETATM31436 O HOH B6224 8.324 -16.096 -21.274 1.00 0.00 O +HETATM31437 H1 HOH B6224 7.934 -16.599 -21.989 1.00 0.00 H +HETATM31438 H2 HOH B6224 8.628 -15.288 -21.689 1.00 0.00 H +HETATM31439 O HOH B6225 35.495 2.299 -19.426 1.00 0.00 O +HETATM31440 H1 HOH B6225 36.148 1.825 -19.940 1.00 0.00 H +HETATM31441 H2 HOH B6225 34.751 2.403 -20.020 1.00 0.00 H +HETATM31442 O HOH B6226 28.600 9.585 -36.465 1.00 0.00 O +HETATM31443 H1 HOH B6226 27.946 9.922 -35.853 1.00 0.00 H +HETATM31444 H2 HOH B6226 29.272 9.193 -35.906 1.00 0.00 H +HETATM31445 O HOH B6227 35.660 -10.830 -35.798 1.00 0.00 O +HETATM31446 H1 HOH B6227 34.724 -10.932 -35.626 1.00 0.00 H +HETATM31447 H2 HOH B6227 35.800 -11.275 -36.633 1.00 0.00 H +HETATM31448 O HOH B6228 17.768 -12.730 -30.923 1.00 0.00 O +HETATM31449 H1 HOH B6228 18.708 -12.755 -31.102 1.00 0.00 H +HETATM31450 H2 HOH B6228 17.595 -13.536 -30.437 1.00 0.00 H +HETATM31451 O HOH B6229 27.885 -7.824 -31.662 1.00 0.00 O +HETATM31452 H1 HOH B6229 27.380 -7.032 -31.846 1.00 0.00 H +HETATM31453 H2 HOH B6229 27.836 -8.333 -32.471 1.00 0.00 H +HETATM31454 O HOH B6230 33.622 -11.251 -24.432 1.00 0.00 O +HETATM31455 H1 HOH B6230 34.513 -11.399 -24.113 1.00 0.00 H +HETATM31456 H2 HOH B6230 33.070 -11.778 -23.854 1.00 0.00 H +HETATM31457 O HOH B6231 8.265 -11.259 -34.511 1.00 0.00 O +HETATM31458 H1 HOH B6231 8.688 -11.057 -33.676 1.00 0.00 H +HETATM31459 H2 HOH B6231 7.399 -10.858 -34.444 1.00 0.00 H +HETATM31460 O HOH B6232 7.595 -11.934 -24.718 1.00 0.00 O +HETATM31461 H1 HOH B6232 8.446 -11.530 -24.550 1.00 0.00 H +HETATM31462 H2 HOH B6232 7.037 -11.624 -24.005 1.00 0.00 H +HETATM31463 O HOH B6233 33.132 -14.228 -30.469 1.00 0.00 O +HETATM31464 H1 HOH B6233 33.263 -15.053 -30.937 1.00 0.00 H +HETATM31465 H2 HOH B6233 33.061 -13.569 -31.160 1.00 0.00 H +HETATM31466 O HOH B6234 11.694 -16.681 -39.810 1.00 0.00 O +HETATM31467 H1 HOH B6234 11.341 -15.817 -39.596 1.00 0.00 H +HETATM31468 H2 HOH B6234 11.004 -17.100 -40.325 1.00 0.00 H +HETATM31469 O HOH B6235 25.791 -16.937 -35.971 1.00 0.00 O +HETATM31470 H1 HOH B6235 26.417 -17.503 -35.518 1.00 0.00 H +HETATM31471 H2 HOH B6235 25.057 -16.856 -35.363 1.00 0.00 H +HETATM31472 O HOH B6236 22.476 9.476 -32.525 1.00 0.00 O +HETATM31473 H1 HOH B6236 21.949 8.890 -31.982 1.00 0.00 H +HETATM31474 H2 HOH B6236 21.907 9.699 -33.261 1.00 0.00 H +HETATM31475 O HOH B6237 11.515 -9.905 -37.781 1.00 0.00 O +HETATM31476 H1 HOH B6237 11.264 -9.349 -37.043 1.00 0.00 H +HETATM31477 H2 HOH B6237 11.501 -9.320 -38.538 1.00 0.00 H +HETATM31478 O HOH B6238 21.580 -4.241 -42.470 1.00 0.00 O +HETATM31479 H1 HOH B6238 20.698 -4.579 -42.317 1.00 0.00 H +HETATM31480 H2 HOH B6238 22.019 -4.933 -42.965 1.00 0.00 H +HETATM31481 O HOH B6239 27.793 -12.418 -34.510 1.00 0.00 O +HETATM31482 H1 HOH B6239 28.707 -12.702 -34.542 1.00 0.00 H +HETATM31483 H2 HOH B6239 27.756 -11.662 -35.096 1.00 0.00 H +HETATM31484 O HOH B6240 30.015 -9.288 -35.907 1.00 0.00 O +HETATM31485 H1 HOH B6240 30.323 -8.841 -35.119 1.00 0.00 H +HETATM31486 H2 HOH B6240 30.727 -9.180 -36.538 1.00 0.00 H +HETATM31487 O HOH B6241 22.808 4.300 -31.551 1.00 0.00 O +HETATM31488 H1 HOH B6241 22.762 3.906 -32.422 1.00 0.00 H +HETATM31489 H2 HOH B6241 23.505 4.953 -31.619 1.00 0.00 H +HETATM31490 O HOH B6242 32.739 -12.263 -32.386 1.00 0.00 O +HETATM31491 H1 HOH B6242 32.298 -11.526 -31.963 1.00 0.00 H +HETATM31492 H2 HOH B6242 32.914 -11.958 -33.277 1.00 0.00 H +HETATM31493 O HOH B6243 30.059 -11.953 -42.979 1.00 0.00 O +HETATM31494 H1 HOH B6243 30.628 -11.353 -43.461 1.00 0.00 H +HETATM31495 H2 HOH B6243 30.578 -12.217 -42.219 1.00 0.00 H +HETATM31496 O HOH B6244 33.293 -2.352 -22.711 1.00 0.00 O +HETATM31497 H1 HOH B6244 32.638 -2.265 -22.018 1.00 0.00 H +HETATM31498 H2 HOH B6244 33.421 -1.460 -23.034 1.00 0.00 H +HETATM31499 O HOH B6245 26.074 -14.461 -37.194 1.00 0.00 O +HETATM31500 H1 HOH B6245 26.318 -15.247 -36.706 1.00 0.00 H +HETATM31501 H2 HOH B6245 26.909 -14.086 -37.477 1.00 0.00 H +HETATM31502 O HOH B6246 9.727 -2.952 -22.241 1.00 0.00 O +HETATM31503 H1 HOH B6246 9.186 -2.556 -22.924 1.00 0.00 H +HETATM31504 H2 HOH B6246 10.413 -2.305 -22.073 1.00 0.00 H +HETATM31505 O HOH B6247 28.669 5.513 -35.397 1.00 0.00 O +HETATM31506 H1 HOH B6247 27.845 5.929 -35.650 1.00 0.00 H +HETATM31507 H2 HOH B6247 28.687 4.694 -35.892 1.00 0.00 H +HETATM31508 O HOH B6248 20.699 -17.076 -31.172 1.00 0.00 O +HETATM31509 H1 HOH B6248 21.559 -17.484 -31.275 1.00 0.00 H +HETATM31510 H2 HOH B6248 20.205 -17.690 -30.628 1.00 0.00 H +HETATM31511 O HOH B6249 6.883 -13.375 -28.982 1.00 0.00 O +HETATM31512 H1 HOH B6249 5.995 -13.448 -28.635 1.00 0.00 H +HETATM31513 H2 HOH B6249 7.176 -12.505 -28.712 1.00 0.00 H +HETATM31514 O HOH B6250 6.832 -1.854 -34.986 1.00 0.00 O +HETATM31515 H1 HOH B6250 7.415 -1.726 -34.237 1.00 0.00 H +HETATM31516 H2 HOH B6250 6.042 -2.244 -34.612 1.00 0.00 H +HETATM31517 O HOH B6251 16.479 -2.143 -22.581 1.00 0.00 O +HETATM31518 H1 HOH B6251 17.145 -2.309 -23.248 1.00 0.00 H +HETATM31519 H2 HOH B6251 16.321 -2.998 -22.181 1.00 0.00 H +HETATM31520 O HOH B6252 30.957 -6.683 -31.564 1.00 0.00 O +HETATM31521 H1 HOH B6252 30.661 -5.955 -31.018 1.00 0.00 H +HETATM31522 H2 HOH B6252 31.747 -7.003 -31.128 1.00 0.00 H +HETATM31523 O HOH B6253 32.740 7.670 -28.845 1.00 0.00 O +HETATM31524 H1 HOH B6253 32.258 7.163 -28.192 1.00 0.00 H +HETATM31525 H2 HOH B6253 33.638 7.695 -28.515 1.00 0.00 H +HETATM31526 O HOH B6254 30.416 -18.071 -37.246 1.00 0.00 O +HETATM31527 H1 HOH B6254 29.812 -18.814 -37.233 1.00 0.00 H +HETATM31528 H2 HOH B6254 31.286 -18.470 -37.241 1.00 0.00 H +HETATM31529 O HOH B6255 25.046 -5.018 -27.052 1.00 0.00 O +HETATM31530 H1 HOH B6255 25.861 -5.513 -27.139 1.00 0.00 H +HETATM31531 H2 HOH B6255 25.328 -4.132 -26.824 1.00 0.00 H +HETATM31532 O HOH B6256 33.394 -6.587 -39.298 1.00 0.00 O +HETATM31533 H1 HOH B6256 33.367 -6.344 -38.373 1.00 0.00 H +HETATM31534 H2 HOH B6256 33.529 -5.759 -39.760 1.00 0.00 H +HETATM31535 O HOH B6257 10.797 -5.667 -26.767 1.00 0.00 O +HETATM31536 H1 HOH B6257 11.469 -5.749 -26.091 1.00 0.00 H +HETATM31537 H2 HOH B6257 10.048 -5.278 -26.316 1.00 0.00 H +HETATM31538 O HOH B6258 28.475 -5.802 -13.859 1.00 0.00 O +HETATM31539 H1 HOH B6258 28.701 -4.892 -13.664 1.00 0.00 H +HETATM31540 H2 HOH B6258 27.968 -5.754 -14.669 1.00 0.00 H +HETATM31541 O HOH B6259 30.133 -16.400 -34.808 1.00 0.00 O +HETATM31542 H1 HOH B6259 30.294 -17.060 -35.482 1.00 0.00 H +HETATM31543 H2 HOH B6259 30.997 -16.223 -34.434 1.00 0.00 H +HETATM31544 O HOH B6260 33.520 -4.226 -41.331 1.00 0.00 O +HETATM31545 H1 HOH B6260 32.691 -4.691 -41.450 1.00 0.00 H +HETATM31546 H2 HOH B6260 33.898 -4.182 -42.209 1.00 0.00 H +HETATM31547 O HOH B6261 27.049 -14.227 -29.419 1.00 0.00 O +HETATM31548 H1 HOH B6261 26.373 -13.732 -29.882 1.00 0.00 H +HETATM31549 H2 HOH B6261 27.667 -14.486 -30.103 1.00 0.00 H +HETATM31550 O HOH B6262 10.034 -9.316 -42.097 1.00 0.00 O +HETATM31551 H1 HOH B6262 9.328 -8.743 -41.798 1.00 0.00 H +HETATM31552 H2 HOH B6262 10.752 -9.152 -41.485 1.00 0.00 H +HETATM31553 O HOH B6263 23.577 -3.011 -31.849 1.00 0.00 O +HETATM31554 H1 HOH B6263 23.534 -3.947 -32.046 1.00 0.00 H +HETATM31555 H2 HOH B6263 24.446 -2.888 -31.465 1.00 0.00 H +HETATM31556 O HOH B6264 31.109 -8.222 -33.739 1.00 0.00 O +HETATM31557 H1 HOH B6264 30.748 -7.674 -33.042 1.00 0.00 H +HETATM31558 H2 HOH B6264 31.908 -8.592 -33.364 1.00 0.00 H +HETATM31559 O HOH B6265 32.866 -15.216 -35.084 1.00 0.00 O +HETATM31560 H1 HOH B6265 33.019 -14.295 -34.871 1.00 0.00 H +HETATM31561 H2 HOH B6265 33.189 -15.311 -35.980 1.00 0.00 H +HETATM31562 O HOH B6266 29.767 -11.215 -18.769 1.00 0.00 O +HETATM31563 H1 HOH B6266 29.091 -11.756 -19.176 1.00 0.00 H +HETATM31564 H2 HOH B6266 30.549 -11.767 -18.769 1.00 0.00 H +HETATM31565 O HOH B6267 22.414 -1.765 -41.464 1.00 0.00 O +HETATM31566 H1 HOH B6267 22.350 -2.656 -41.808 1.00 0.00 H +HETATM31567 H2 HOH B6267 23.041 -1.330 -42.041 1.00 0.00 H +HETATM31568 O HOH B6268 28.477 -6.614 -23.185 1.00 0.00 O +HETATM31569 H1 HOH B6268 29.189 -6.915 -23.750 1.00 0.00 H +HETATM31570 H2 HOH B6268 27.735 -7.173 -23.416 1.00 0.00 H +HETATM31571 O HOH B6269 28.887 -19.717 -28.920 1.00 0.00 O +HETATM31572 H1 HOH B6269 29.332 -20.424 -29.387 1.00 0.00 H +HETATM31573 H2 HOH B6269 29.577 -19.081 -28.733 1.00 0.00 H +HETATM31574 O HOH B6270 14.142 -1.261 -38.451 1.00 0.00 O +HETATM31575 H1 HOH B6270 14.073 -2.191 -38.235 1.00 0.00 H +HETATM31576 H2 HOH B6270 13.502 -1.129 -39.150 1.00 0.00 H +HETATM31577 O HOH B6271 6.543 -7.988 -39.632 1.00 0.00 O +HETATM31578 H1 HOH B6271 6.395 -7.326 -40.307 1.00 0.00 H +HETATM31579 H2 HOH B6271 5.873 -8.652 -39.796 1.00 0.00 H +HETATM31580 O HOH B6272 21.890 -14.523 -31.340 1.00 0.00 O +HETATM31581 H1 HOH B6272 22.784 -14.833 -31.200 1.00 0.00 H +HETATM31582 H2 HOH B6272 21.355 -15.316 -31.319 1.00 0.00 H +HETATM31583 O HOH B6273 30.889 -17.664 -27.995 1.00 0.00 O +HETATM31584 H1 HOH B6273 31.788 -17.988 -27.931 1.00 0.00 H +HETATM31585 H2 HOH B6273 30.741 -17.551 -28.934 1.00 0.00 H +HETATM31586 O HOH B6274 31.665 -10.416 -30.724 1.00 0.00 O +HETATM31587 H1 HOH B6274 31.981 -11.084 -30.115 1.00 0.00 H +HETATM31588 H2 HOH B6274 30.728 -10.348 -30.540 1.00 0.00 H +HETATM31589 O HOH B6275 28.649 -11.752 -39.640 1.00 0.00 O +HETATM31590 H1 HOH B6275 28.843 -10.816 -39.695 1.00 0.00 H +HETATM31591 H2 HOH B6275 29.066 -12.036 -38.826 1.00 0.00 H +HETATM31592 O HOH B6276 24.025 -18.419 -38.638 1.00 0.00 O +HETATM31593 H1 HOH B6276 23.800 -19.154 -38.068 1.00 0.00 H +HETATM31594 H2 HOH B6276 24.981 -18.379 -38.611 1.00 0.00 H +HETATM31595 O HOH B6277 33.617 -10.973 -17.726 1.00 0.00 O +HETATM31596 H1 HOH B6277 34.208 -10.922 -16.975 1.00 0.00 H +HETATM31597 H2 HOH B6277 33.104 -10.166 -17.683 1.00 0.00 H +HETATM31598 O HOH B6278 35.036 0.279 -30.662 1.00 0.00 O +HETATM31599 H1 HOH B6278 34.144 0.287 -30.315 1.00 0.00 H +HETATM31600 H2 HOH B6278 34.924 0.265 -31.612 1.00 0.00 H +HETATM31601 O HOH B6279 25.538 -11.819 -33.079 1.00 0.00 O +HETATM31602 H1 HOH B6279 25.538 -10.935 -33.446 1.00 0.00 H +HETATM31603 H2 HOH B6279 26.242 -12.271 -33.542 1.00 0.00 H +HETATM31604 O HOH B6280 28.320 -8.816 -16.993 1.00 0.00 O +HETATM31605 H1 HOH B6280 28.392 -9.630 -17.492 1.00 0.00 H +HETATM31606 H2 HOH B6280 29.212 -8.638 -16.694 1.00 0.00 H +HETATM31607 O HOH B6281 27.971 -2.363 -29.417 1.00 0.00 O +HETATM31608 H1 HOH B6281 28.107 -1.629 -28.819 1.00 0.00 H +HETATM31609 H2 HOH B6281 27.124 -2.186 -29.827 1.00 0.00 H +HETATM31610 O HOH B6282 24.182 -1.260 -18.463 1.00 0.00 O +HETATM31611 H1 HOH B6282 24.422 -1.886 -17.779 1.00 0.00 H +HETATM31612 H2 HOH B6282 24.981 -0.758 -18.620 1.00 0.00 H +HETATM31613 O HOH B6283 6.607 -8.402 -36.679 1.00 0.00 O +HETATM31614 H1 HOH B6283 6.434 -8.617 -37.596 1.00 0.00 H +HETATM31615 H2 HOH B6283 6.466 -9.224 -36.209 1.00 0.00 H +HETATM31616 O HOH B6284 24.173 -13.951 -34.199 1.00 0.00 O +HETATM31617 H1 HOH B6284 24.315 -13.881 -35.143 1.00 0.00 H +HETATM31618 H2 HOH B6284 24.487 -13.119 -33.846 1.00 0.00 H +HETATM31619 O HOH B6285 23.211 -18.069 -31.446 1.00 0.00 O +HETATM31620 H1 HOH B6285 23.164 -18.261 -30.509 1.00 0.00 H +HETATM31621 H2 HOH B6285 23.070 -18.914 -31.871 1.00 0.00 H +HETATM31622 O HOH B6286 28.716 -14.141 -40.859 1.00 0.00 O +HETATM31623 H1 HOH B6286 28.746 -13.223 -40.590 1.00 0.00 H +HETATM31624 H2 HOH B6286 28.205 -14.138 -41.668 1.00 0.00 H +HETATM31625 O HOH B6287 25.058 8.832 -42.276 1.00 0.00 O +HETATM31626 H1 HOH B6287 26.015 8.824 -42.282 1.00 0.00 H +HETATM31627 H2 HOH B6287 24.818 8.312 -41.509 1.00 0.00 H +HETATM31628 O HOH B6288 28.721 -15.605 -16.528 1.00 0.00 O +HETATM31629 H1 HOH B6288 29.421 -16.033 -17.020 1.00 0.00 H +HETATM31630 H2 HOH B6288 28.084 -15.345 -17.193 1.00 0.00 H +HETATM31631 O HOH B6289 35.031 1.117 -26.342 1.00 0.00 O +HETATM31632 H1 HOH B6289 34.747 1.929 -26.762 1.00 0.00 H +HETATM31633 H2 HOH B6289 35.920 1.302 -26.040 1.00 0.00 H +HETATM31634 O HOH B6290 35.628 -16.874 -34.410 1.00 0.00 O +HETATM31635 H1 HOH B6290 34.916 -17.499 -34.273 1.00 0.00 H +HETATM31636 H2 HOH B6290 35.252 -16.026 -34.176 1.00 0.00 H +HETATM31637 O HOH B6291 13.551 -19.257 -36.084 1.00 0.00 O +HETATM31638 H1 HOH B6291 14.014 -18.782 -35.394 1.00 0.00 H +HETATM31639 H2 HOH B6291 13.240 -18.574 -36.678 1.00 0.00 H +HETATM31640 O HOH B6292 31.691 -13.984 -40.272 1.00 0.00 O +HETATM31641 H1 HOH B6292 32.404 -13.710 -40.849 1.00 0.00 H +HETATM31642 H2 HOH B6292 31.104 -14.485 -40.838 1.00 0.00 H +HETATM31643 O HOH B6293 31.040 0.629 -41.613 1.00 0.00 O +HETATM31644 H1 HOH B6293 31.128 0.814 -42.548 1.00 0.00 H +HETATM31645 H2 HOH B6293 31.852 0.179 -41.380 1.00 0.00 H +HETATM31646 O HOH B6294 33.994 -14.719 -23.844 1.00 0.00 O +HETATM31647 H1 HOH B6294 34.432 -14.193 -24.513 1.00 0.00 H +HETATM31648 H2 HOH B6294 33.688 -15.496 -24.312 1.00 0.00 H +HETATM31649 O HOH B6295 19.334 -19.378 -14.351 1.00 0.00 O +HETATM31650 H1 HOH B6295 18.437 -19.511 -14.046 1.00 0.00 H +HETATM31651 H2 HOH B6295 19.873 -19.494 -13.568 1.00 0.00 H +HETATM31652 O HOH B6296 26.570 -15.802 -25.390 1.00 0.00 O +HETATM31653 H1 HOH B6296 26.210 -16.280 -26.137 1.00 0.00 H +HETATM31654 H2 HOH B6296 27.152 -15.150 -25.781 1.00 0.00 H +HETATM31655 O HOH B6297 25.180 -6.731 -13.825 1.00 0.00 O +HETATM31656 H1 HOH B6297 25.249 -7.253 -13.025 1.00 0.00 H +HETATM31657 H2 HOH B6297 25.567 -7.282 -14.505 1.00 0.00 H +HETATM31658 O HOH B6298 35.033 -10.409 -41.929 1.00 0.00 O +HETATM31659 H1 HOH B6298 35.411 -10.569 -42.793 1.00 0.00 H +HETATM31660 H2 HOH B6298 34.516 -11.194 -41.744 1.00 0.00 H +HETATM31661 O HOH B6299 29.442 -3.397 -13.431 1.00 0.00 O +HETATM31662 H1 HOH B6299 29.405 -2.804 -12.681 1.00 0.00 H +HETATM31663 H2 HOH B6299 30.283 -3.207 -13.847 1.00 0.00 H +HETATM31664 O HOH B6300 8.231 -3.801 -15.540 1.00 0.00 O +HETATM31665 H1 HOH B6300 7.997 -4.144 -16.402 1.00 0.00 H +HETATM31666 H2 HOH B6300 9.163 -4.001 -15.447 1.00 0.00 H +HETATM31667 O HOH B6301 27.048 -6.979 -18.891 1.00 0.00 O +HETATM31668 H1 HOH B6301 27.249 -7.845 -18.535 1.00 0.00 H +HETATM31669 H2 HOH B6301 26.907 -7.130 -19.825 1.00 0.00 H +HETATM31670 O HOH B6302 30.012 -3.735 -16.625 1.00 0.00 O +HETATM31671 H1 HOH B6302 30.127 -2.849 -16.967 1.00 0.00 H +HETATM31672 H2 HOH B6302 29.666 -3.608 -15.741 1.00 0.00 H +HETATM31673 O HOH B6303 34.804 -9.808 -20.660 1.00 0.00 O +HETATM31674 H1 HOH B6303 33.912 -9.598 -20.937 1.00 0.00 H +HETATM31675 H2 HOH B6303 34.722 -10.024 -19.731 1.00 0.00 H +HETATM31676 O HOH B6304 33.144 -8.537 -24.318 1.00 0.00 O +HETATM31677 H1 HOH B6304 33.213 -9.490 -24.378 1.00 0.00 H +HETATM31678 H2 HOH B6304 33.233 -8.348 -23.384 1.00 0.00 H +HETATM31679 O HOH B6305 33.747 -7.110 -19.161 1.00 0.00 O +HETATM31680 H1 HOH B6305 34.390 -7.510 -18.574 1.00 0.00 H +HETATM31681 H2 HOH B6305 33.081 -6.749 -18.576 1.00 0.00 H +HETATM31682 O HOH B6306 6.604 -6.263 -16.349 1.00 0.00 O +HETATM31683 H1 HOH B6306 6.906 -6.176 -15.445 1.00 0.00 H +HETATM31684 H2 HOH B6306 7.372 -6.571 -16.830 1.00 0.00 H +HETATM31685 O HOH B6307 29.741 -18.451 -15.030 1.00 0.00 O +HETATM31686 H1 HOH B6307 30.409 -18.756 -15.644 1.00 0.00 H +HETATM31687 H2 HOH B6307 30.034 -17.577 -14.772 1.00 0.00 H +HETATM31688 O HOH B6308 27.392 -6.825 -40.761 1.00 0.00 O +HETATM31689 H1 HOH B6308 27.402 -6.479 -41.653 1.00 0.00 H +HETATM31690 H2 HOH B6308 26.584 -7.336 -40.711 1.00 0.00 H +HETATM31691 O HOH B6309 6.311 -15.705 -16.565 1.00 0.00 O +HETATM31692 H1 HOH B6309 6.450 -15.851 -17.500 1.00 0.00 H +HETATM31693 H2 HOH B6309 6.505 -14.777 -16.435 1.00 0.00 H +HETATM31694 O HOH B6310 33.659 5.584 -42.944 1.00 0.00 O +HETATM31695 H1 HOH B6310 33.280 6.198 -43.574 1.00 0.00 H +HETATM31696 H2 HOH B6310 34.419 6.045 -42.589 1.00 0.00 H +HETATM31697 O HOH B6311 8.545 -9.930 -20.225 1.00 0.00 O +HETATM31698 H1 HOH B6311 7.954 -9.362 -20.720 1.00 0.00 H +HETATM31699 H2 HOH B6311 9.128 -9.326 -19.765 1.00 0.00 H +HETATM31700 O HOH B6312 26.822 -15.186 -18.737 1.00 0.00 O +HETATM31701 H1 HOH B6312 25.978 -14.922 -18.372 1.00 0.00 H +HETATM31702 H2 HOH B6312 26.884 -16.122 -18.547 1.00 0.00 H +HETATM31703 O HOH B6313 32.172 -14.607 -17.206 1.00 0.00 O +HETATM31704 H1 HOH B6313 31.449 -15.220 -17.339 1.00 0.00 H +HETATM31705 H2 HOH B6313 32.951 -15.092 -17.479 1.00 0.00 H +HETATM31706 O HOH B6314 34.388 7.998 -40.097 1.00 0.00 O +HETATM31707 H1 HOH B6314 34.504 7.099 -39.789 1.00 0.00 H +HETATM31708 H2 HOH B6314 35.106 8.136 -40.714 1.00 0.00 H +HETATM31709 O HOH B6315 8.277 -13.114 -19.815 1.00 0.00 O +HETATM31710 H1 HOH B6315 8.544 -12.302 -20.247 1.00 0.00 H +HETATM31711 H2 HOH B6315 7.732 -13.562 -20.463 1.00 0.00 H +HETATM31712 O HOH B6316 28.061 4.285 -42.326 1.00 0.00 O +HETATM31713 H1 HOH B6316 27.285 4.213 -41.770 1.00 0.00 H +HETATM31714 H2 HOH B6316 28.134 3.429 -42.748 1.00 0.00 H +HETATM31715 O HOH B6317 32.637 -12.432 -22.235 1.00 0.00 O +HETATM31716 H1 HOH B6317 32.792 -12.619 -21.309 1.00 0.00 H +HETATM31717 H2 HOH B6317 31.803 -12.861 -22.429 1.00 0.00 H +HETATM31718 O HOH B6318 8.863 -1.488 -18.354 1.00 0.00 O +HETATM31719 H1 HOH B6318 8.238 -2.212 -18.330 1.00 0.00 H +HETATM31720 H2 HOH B6318 9.711 -1.895 -18.177 1.00 0.00 H +HETATM31721 O HOH B6319 10.811 -4.941 -14.414 1.00 0.00 O +HETATM31722 H1 HOH B6319 10.878 -5.540 -15.157 1.00 0.00 H +HETATM31723 H2 HOH B6319 11.719 -4.769 -14.163 1.00 0.00 H +HETATM31724 O HOH B6320 25.185 -0.927 -38.353 1.00 0.00 O +HETATM31725 H1 HOH B6320 25.456 -1.685 -38.870 1.00 0.00 H +HETATM31726 H2 HOH B6320 25.200 -0.197 -38.972 1.00 0.00 H +HETATM31727 O HOH B6321 32.568 -9.615 -37.597 1.00 0.00 O +HETATM31728 H1 HOH B6321 32.925 -8.750 -37.399 1.00 0.00 H +HETATM31729 H2 HOH B6321 33.171 -9.981 -38.245 1.00 0.00 H +HETATM31730 O HOH B6322 27.815 -12.837 -19.911 1.00 0.00 O +HETATM31731 H1 HOH B6322 28.261 -12.956 -20.749 1.00 0.00 H +HETATM31732 H2 HOH B6322 27.613 -13.726 -19.618 1.00 0.00 H +HETATM31733 O HOH B6323 31.711 -5.210 -20.233 1.00 0.00 O +HETATM31734 H1 HOH B6323 32.458 -5.617 -20.672 1.00 0.00 H +HETATM31735 H2 HOH B6323 31.796 -5.477 -19.318 1.00 0.00 H +HETATM31736 O HOH B6324 7.342 -15.438 -38.918 1.00 0.00 O +HETATM31737 H1 HOH B6324 7.021 -15.855 -39.718 1.00 0.00 H +HETATM31738 H2 HOH B6324 6.714 -15.697 -38.244 1.00 0.00 H +HETATM31739 O HOH B6325 32.340 8.708 -41.921 1.00 0.00 O +HETATM31740 H1 HOH B6325 33.160 8.357 -41.574 1.00 0.00 H +HETATM31741 H2 HOH B6325 31.960 9.197 -41.191 1.00 0.00 H +HETATM31742 O HOH B6326 11.790 1.345 -17.766 1.00 0.00 O +HETATM31743 H1 HOH B6326 12.251 2.123 -18.079 1.00 0.00 H +HETATM31744 H2 HOH B6326 12.429 0.637 -17.852 1.00 0.00 H +HETATM31745 O HOH B6327 29.804 -1.677 -41.379 1.00 0.00 O +HETATM31746 H1 HOH B6327 30.162 -0.812 -41.580 1.00 0.00 H +HETATM31747 H2 HOH B6327 30.456 -2.079 -40.804 1.00 0.00 H +HETATM31748 O HOH B6328 30.873 -5.050 -23.906 1.00 0.00 O +HETATM31749 H1 HOH B6328 30.309 -4.846 -23.159 1.00 0.00 H +HETATM31750 H2 HOH B6328 30.656 -4.385 -24.559 1.00 0.00 H +HETATM31751 O HOH B6329 33.517 -17.247 -42.356 1.00 0.00 O +HETATM31752 H1 HOH B6329 32.767 -17.820 -42.195 1.00 0.00 H +HETATM31753 H2 HOH B6329 33.199 -16.370 -42.145 1.00 0.00 H +HETATM31754 O HOH B6330 23.217 -14.241 -21.280 1.00 0.00 O +HETATM31755 H1 HOH B6330 23.555 -15.135 -21.230 1.00 0.00 H +HETATM31756 H2 HOH B6330 23.868 -13.766 -21.797 1.00 0.00 H +HETATM31757 O HOH B6331 24.261 -16.393 -15.446 1.00 0.00 O +HETATM31758 H1 HOH B6331 25.074 -16.891 -15.531 1.00 0.00 H +HETATM31759 H2 HOH B6331 24.214 -16.166 -14.517 1.00 0.00 H +HETATM31760 O HOH B6332 34.846 -8.476 -16.864 1.00 0.00 O +HETATM31761 H1 HOH B6332 35.014 -9.032 -16.103 1.00 0.00 H +HETATM31762 H2 HOH B6332 35.204 -7.622 -16.621 1.00 0.00 H +HETATM31763 O HOH B6333 25.696 -13.584 -22.468 1.00 0.00 O +HETATM31764 H1 HOH B6333 26.039 -14.446 -22.703 1.00 0.00 H +HETATM31765 H2 HOH B6333 26.475 -13.049 -22.316 1.00 0.00 H +HETATM31766 O HOH B6334 35.042 -17.020 -27.073 1.00 0.00 O +HETATM31767 H1 HOH B6334 34.865 -17.801 -26.548 1.00 0.00 H +HETATM31768 H2 HOH B6334 34.535 -16.327 -26.649 1.00 0.00 H +HETATM31769 O HOH B6335 31.770 -7.788 -15.518 1.00 0.00 O +HETATM31770 H1 HOH B6335 31.061 -7.953 -14.897 1.00 0.00 H +HETATM31771 H2 HOH B6335 32.531 -7.598 -14.970 1.00 0.00 H +HETATM31772 O HOH B6336 23.508 -12.561 -19.023 1.00 0.00 O +HETATM31773 H1 HOH B6336 23.386 -13.510 -19.053 1.00 0.00 H +HETATM31774 H2 HOH B6336 22.644 -12.215 -18.797 1.00 0.00 H +HETATM31775 O HOH B6337 27.192 -4.503 -17.725 1.00 0.00 O +HETATM31776 H1 HOH B6337 27.870 -4.683 -17.074 1.00 0.00 H +HETATM31777 H2 HOH B6337 27.015 -5.353 -18.129 1.00 0.00 H +HETATM31778 O HOH B6338 35.478 -17.592 -14.437 1.00 0.00 O +HETATM31779 H1 HOH B6338 34.940 -17.262 -13.718 1.00 0.00 H +HETATM31780 H2 HOH B6338 35.348 -16.960 -15.144 1.00 0.00 H +HETATM31781 O HOH B6339 29.629 -15.479 -38.074 1.00 0.00 O +HETATM31782 H1 HOH B6339 29.513 -15.663 -39.006 1.00 0.00 H +HETATM31783 H2 HOH B6339 29.876 -16.321 -37.692 1.00 0.00 H +HETATM31784 O HOH B6340 34.326 -15.205 -19.172 1.00 0.00 O +HETATM31785 H1 HOH B6340 34.857 -14.521 -18.763 1.00 0.00 H +HETATM31786 H2 HOH B6340 34.899 -15.971 -19.197 1.00 0.00 H +HETATM31787 O HOH B6341 8.145 -16.395 -14.151 1.00 0.00 O +HETATM31788 H1 HOH B6341 7.968 -15.456 -14.108 1.00 0.00 H +HETATM31789 H2 HOH B6341 7.633 -16.703 -14.899 1.00 0.00 H +HETATM31790 O HOH B6342 15.518 -8.380 -25.966 1.00 0.00 O +HETATM31791 H1 HOH B6342 15.829 -8.962 -25.273 1.00 0.00 H +HETATM31792 H2 HOH B6342 15.751 -8.830 -26.779 1.00 0.00 H +HETATM31793 O HOH B6343 7.882 -4.224 -18.433 1.00 0.00 O +HETATM31794 H1 HOH B6343 7.121 -4.717 -18.738 1.00 0.00 H +HETATM31795 H2 HOH B6343 8.635 -4.734 -18.732 1.00 0.00 H +HETATM31796 O HOH B6344 25.764 -3.966 -14.167 1.00 0.00 O +HETATM31797 H1 HOH B6344 25.550 -4.881 -14.346 1.00 0.00 H +HETATM31798 H2 HOH B6344 26.205 -3.984 -13.317 1.00 0.00 H +HETATM31799 O HOH B6345 25.631 -10.982 -19.736 1.00 0.00 O +HETATM31800 H1 HOH B6345 26.429 -11.510 -19.689 1.00 0.00 H +HETATM31801 H2 HOH B6345 24.932 -11.581 -19.472 1.00 0.00 H +HETATM31802 O HOH B6346 29.234 -7.465 -28.952 1.00 0.00 O +HETATM31803 H1 HOH B6346 28.935 -7.558 -29.856 1.00 0.00 H +HETATM31804 H2 HOH B6346 29.494 -6.547 -28.878 1.00 0.00 H +HETATM31805 O HOH B6347 27.555 -1.727 -15.721 1.00 0.00 O +HETATM31806 H1 HOH B6347 27.314 -0.968 -15.190 1.00 0.00 H +HETATM31807 H2 HOH B6347 26.834 -2.345 -15.599 1.00 0.00 H +HETATM31808 O HOH B6348 26.288 0.468 -14.592 1.00 0.00 O +HETATM31809 H1 HOH B6348 26.435 0.747 -13.689 1.00 0.00 H +HETATM31810 H2 HOH B6348 26.193 1.284 -15.084 1.00 0.00 H +HETATM31811 O HOH B6349 28.725 -13.092 -22.413 1.00 0.00 O +HETATM31812 H1 HOH B6349 29.200 -12.396 -22.867 1.00 0.00 H +HETATM31813 H2 HOH B6349 29.211 -13.890 -22.623 1.00 0.00 H +HETATM31814 O HOH B6350 5.749 -13.012 -18.109 1.00 0.00 O +HETATM31815 H1 HOH B6350 6.629 -12.878 -18.463 1.00 0.00 H +HETATM31816 H2 HOH B6350 5.306 -12.174 -18.244 1.00 0.00 H +HETATM31817 O HOH B6351 26.911 -15.973 -32.908 1.00 0.00 O +HETATM31818 H1 HOH B6351 27.799 -15.755 -32.625 1.00 0.00 H +HETATM31819 H2 HOH B6351 26.585 -15.169 -33.314 1.00 0.00 H +HETATM31820 O HOH B6352 10.906 -8.630 -35.597 1.00 0.00 O +HETATM31821 H1 HOH B6352 10.473 -9.263 -35.023 1.00 0.00 H +HETATM31822 H2 HOH B6352 11.203 -7.937 -35.008 1.00 0.00 H +HETATM31823 O HOH B6353 11.680 -14.147 -30.155 1.00 0.00 O +HETATM31824 H1 HOH B6353 12.390 -14.260 -30.787 1.00 0.00 H +HETATM31825 H2 HOH B6353 11.608 -13.200 -30.041 1.00 0.00 H +HETATM31826 O HOH B6354 31.506 -5.967 -17.763 1.00 0.00 O +HETATM31827 H1 HOH B6354 31.548 -6.589 -17.036 1.00 0.00 H +HETATM31828 H2 HOH B6354 30.982 -5.241 -17.426 1.00 0.00 H +HETATM31829 O HOH B6355 6.137 -10.420 -29.247 1.00 0.00 O +HETATM31830 H1 HOH B6355 5.455 -10.405 -28.575 1.00 0.00 H +HETATM31831 H2 HOH B6355 5.853 -11.097 -29.862 1.00 0.00 H +HETATM31832 O HOH B6356 27.635 -6.239 -27.027 1.00 0.00 O +HETATM31833 H1 HOH B6356 28.276 -6.807 -27.455 1.00 0.00 H +HETATM31834 H2 HOH B6356 28.118 -5.835 -26.306 1.00 0.00 H +HETATM31835 O HOH B6357 8.765 -4.277 -25.703 1.00 0.00 O +HETATM31836 H1 HOH B6357 8.916 -3.450 -25.246 1.00 0.00 H +HETATM31837 H2 HOH B6357 7.952 -4.138 -26.189 1.00 0.00 H +HETATM31838 O HOH B6358 29.742 -16.470 -22.022 1.00 0.00 O +HETATM31839 H1 HOH B6358 30.216 -15.710 -22.361 1.00 0.00 H +HETATM31840 H2 HOH B6358 30.170 -16.667 -21.189 1.00 0.00 H +HETATM31841 O HOH B6359 5.502 -10.958 -15.695 1.00 0.00 O +HETATM31842 H1 HOH B6359 6.068 -10.689 -16.419 1.00 0.00 H +HETATM31843 H2 HOH B6359 6.081 -11.437 -15.102 1.00 0.00 H +HETATM31844 O HOH B6360 19.370 -13.733 -27.506 1.00 0.00 O +HETATM31845 H1 HOH B6360 19.873 -13.338 -28.218 1.00 0.00 H +HETATM31846 H2 HOH B6360 19.056 -12.988 -26.993 1.00 0.00 H +HETATM31847 O HOH B6361 33.816 -7.669 -13.796 1.00 0.00 O +HETATM31848 H1 HOH B6361 34.666 -7.230 -13.800 1.00 0.00 H +HETATM31849 H2 HOH B6361 33.833 -8.218 -13.012 1.00 0.00 H +HETATM31850 O HOH B6362 9.542 -5.870 -23.049 1.00 0.00 O +HETATM31851 H1 HOH B6362 8.952 -5.140 -22.864 1.00 0.00 H +HETATM31852 H2 HOH B6362 9.498 -5.979 -23.999 1.00 0.00 H +HETATM31853 O HOH B6363 24.981 -11.091 -23.180 1.00 0.00 O +HETATM31854 H1 HOH B6363 24.598 -10.288 -22.827 1.00 0.00 H +HETATM31855 H2 HOH B6363 24.740 -11.770 -22.549 1.00 0.00 H +HETATM31856 O HOH B6364 22.844 -17.944 -28.882 1.00 0.00 O +HETATM31857 H1 HOH B6364 23.085 -18.502 -28.142 1.00 0.00 H +HETATM31858 H2 HOH B6364 22.624 -17.101 -28.485 1.00 0.00 H +HETATM31859 O HOH B6365 11.089 -5.869 -17.008 1.00 0.00 O +HETATM31860 H1 HOH B6365 10.479 -6.504 -17.385 1.00 0.00 H +HETATM31861 H2 HOH B6365 11.896 -6.364 -16.871 1.00 0.00 H +HETATM31862 O HOH B6366 11.804 -16.540 -19.284 1.00 0.00 O +HETATM31863 H1 HOH B6366 12.660 -16.752 -18.911 1.00 0.00 H +HETATM31864 H2 HOH B6366 11.255 -16.341 -18.526 1.00 0.00 H +HETATM31865 O HOH B6367 6.279 -6.062 -19.620 1.00 0.00 O +HETATM31866 H1 HOH B6367 5.340 -6.238 -19.564 1.00 0.00 H +HETATM31867 H2 HOH B6367 6.609 -6.715 -20.237 1.00 0.00 H +HETATM31868 O HOH B6368 7.682 -7.681 -21.473 1.00 0.00 O +HETATM31869 H1 HOH B6368 8.406 -7.137 -21.782 1.00 0.00 H +HETATM31870 H2 HOH B6368 6.947 -7.447 -22.039 1.00 0.00 H +HETATM31871 O HOH B6369 33.102 -11.890 -35.768 1.00 0.00 O +HETATM31872 H1 HOH B6369 32.707 -11.130 -36.196 1.00 0.00 H +HETATM31873 H2 HOH B6369 33.081 -12.577 -36.434 1.00 0.00 H +HETATM31874 O HOH B6370 10.267 -11.980 -42.784 1.00 0.00 O +HETATM31875 H1 HOH B6370 10.178 -11.044 -42.605 1.00 0.00 H +HETATM31876 H2 HOH B6370 11.208 -12.146 -42.729 1.00 0.00 H +HETATM31877 O HOH B6371 9.207 -14.892 -28.422 1.00 0.00 O +HETATM31878 H1 HOH B6371 9.915 -14.439 -28.881 1.00 0.00 H +HETATM31879 H2 HOH B6371 8.475 -14.275 -28.441 1.00 0.00 H +HETATM31880 O HOH B6372 19.996 -11.591 -22.654 1.00 0.00 O +HETATM31881 H1 HOH B6372 20.055 -10.639 -22.577 1.00 0.00 H +HETATM31882 H2 HOH B6372 20.026 -11.758 -23.596 1.00 0.00 H +HETATM31883 O HOH B6373 8.062 9.262 -21.823 1.00 0.00 O +HETATM31884 H1 HOH B6373 7.395 8.577 -21.841 1.00 0.00 H +HETATM31885 H2 HOH B6373 7.772 9.897 -22.478 1.00 0.00 H +HETATM31886 O HOH B6374 25.268 -3.123 -21.479 1.00 0.00 O +HETATM31887 H1 HOH B6374 25.903 -2.928 -20.790 1.00 0.00 H +HETATM31888 H2 HOH B6374 25.035 -2.268 -21.841 1.00 0.00 H +HETATM31889 O HOH B6375 32.763 -7.804 -21.713 1.00 0.00 O +HETATM31890 H1 HOH B6375 31.982 -8.291 -21.450 1.00 0.00 H +HETATM31891 H2 HOH B6375 33.333 -7.830 -20.945 1.00 0.00 H +HETATM31892 O HOH B6376 7.338 -15.627 -25.783 1.00 0.00 O +HETATM31893 H1 HOH B6376 6.896 -16.073 -26.506 1.00 0.00 H +HETATM31894 H2 HOH B6376 6.709 -14.969 -25.487 1.00 0.00 H +HETATM31895 O HOH B6377 9.414 -17.047 -37.604 1.00 0.00 O +HETATM31896 H1 HOH B6377 10.368 -16.970 -37.571 1.00 0.00 H +HETATM31897 H2 HOH B6377 9.131 -16.302 -38.134 1.00 0.00 H +HETATM31898 O HOH B6378 27.938 -9.830 -21.381 1.00 0.00 O +HETATM31899 H1 HOH B6378 27.349 -9.080 -21.471 1.00 0.00 H +HETATM31900 H2 HOH B6378 27.391 -10.520 -21.004 1.00 0.00 H +HETATM31901 O HOH B6379 34.241 0.367 -22.764 1.00 0.00 O +HETATM31902 H1 HOH B6379 34.831 0.677 -22.078 1.00 0.00 H +HETATM31903 H2 HOH B6379 34.135 1.118 -23.348 1.00 0.00 H +HETATM31904 O HOH B6380 24.144 5.515 -42.428 1.00 0.00 O +HETATM31905 H1 HOH B6380 24.241 6.417 -42.122 1.00 0.00 H +HETATM31906 H2 HOH B6380 24.825 5.414 -43.094 1.00 0.00 H +HETATM31907 O HOH B6381 29.948 -4.868 -29.712 1.00 0.00 O +HETATM31908 H1 HOH B6381 29.366 -4.139 -29.925 1.00 0.00 H +HETATM31909 H2 HOH B6381 30.510 -4.530 -29.014 1.00 0.00 H +HETATM31910 O HOH B6382 28.175 -4.609 -38.857 1.00 0.00 O +HETATM31911 H1 HOH B6382 27.517 -4.098 -39.329 1.00 0.00 H +HETATM31912 H2 HOH B6382 28.118 -5.485 -39.238 1.00 0.00 H +HETATM31913 O HOH B6383 25.182 -20.127 -25.908 1.00 0.00 O +HETATM31914 H1 HOH B6383 25.480 -19.837 -26.770 1.00 0.00 H +HETATM31915 H2 HOH B6383 24.308 -19.749 -25.816 1.00 0.00 H +HETATM31916 O HOH B6384 27.599 9.545 -38.855 1.00 0.00 O +HETATM31917 H1 HOH B6384 27.120 10.367 -38.759 1.00 0.00 H +HETATM31918 H2 HOH B6384 27.921 9.350 -37.975 1.00 0.00 H +HETATM31919 O HOH B6385 25.406 3.812 -29.585 1.00 0.00 O +HETATM31920 H1 HOH B6385 25.906 3.955 -30.389 1.00 0.00 H +HETATM31921 H2 HOH B6385 26.008 3.341 -29.009 1.00 0.00 H +HETATM31922 O HOH B6386 21.865 -17.593 -36.109 1.00 0.00 O +HETATM31923 H1 HOH B6386 22.126 -18.469 -36.392 1.00 0.00 H +HETATM31924 H2 HOH B6386 22.685 -17.166 -35.863 1.00 0.00 H +HETATM31925 O HOH B6387 23.483 -16.537 -34.322 1.00 0.00 O +HETATM31926 H1 HOH B6387 23.650 -15.607 -34.166 1.00 0.00 H +HETATM31927 H2 HOH B6387 23.323 -16.902 -33.452 1.00 0.00 H +HETATM31928 O HOH B6388 25.957 3.922 -40.321 1.00 0.00 O +HETATM31929 H1 HOH B6388 25.233 4.411 -40.710 1.00 0.00 H +HETATM31930 H2 HOH B6388 25.878 4.084 -39.381 1.00 0.00 H +HETATM31931 O HOH B6389 27.327 -20.174 -23.739 1.00 0.00 O +HETATM31932 H1 HOH B6389 27.939 -20.388 -24.444 1.00 0.00 H +HETATM31933 H2 HOH B6389 26.584 -19.765 -24.183 1.00 0.00 H +HETATM31934 O HOH B6390 32.777 1.229 -35.019 1.00 0.00 O +HETATM31935 H1 HOH B6390 32.645 1.813 -34.272 1.00 0.00 H +HETATM31936 H2 HOH B6390 31.994 0.679 -35.036 1.00 0.00 H +HETATM31937 O HOH B6391 26.742 -18.075 -38.406 1.00 0.00 O +HETATM31938 H1 HOH B6391 26.739 -17.526 -37.621 1.00 0.00 H +HETATM31939 H2 HOH B6391 27.189 -17.546 -39.067 1.00 0.00 H +HETATM31940 O HOH B6392 27.636 -10.046 -26.925 1.00 0.00 O +HETATM31941 H1 HOH B6392 27.611 -9.867 -27.866 1.00 0.00 H +HETATM31942 H2 HOH B6392 28.516 -10.391 -26.770 1.00 0.00 H +HETATM31943 O HOH B6393 22.237 -2.095 -29.790 1.00 0.00 O +HETATM31944 H1 HOH B6393 22.357 -2.685 -30.534 1.00 0.00 H +HETATM31945 H2 HOH B6393 23.075 -1.642 -29.706 1.00 0.00 H +HETATM31946 O HOH B6394 33.492 -2.754 -33.784 1.00 0.00 O +HETATM31947 H1 HOH B6394 33.375 -2.888 -32.844 1.00 0.00 H +HETATM31948 H2 HOH B6394 33.936 -1.908 -33.852 1.00 0.00 H +HETATM31949 O HOH B6395 6.661 5.418 -29.174 1.00 0.00 O +HETATM31950 H1 HOH B6395 5.837 5.054 -28.852 1.00 0.00 H +HETATM31951 H2 HOH B6395 6.859 4.906 -29.958 1.00 0.00 H +HETATM31952 O HOH B6396 7.562 9.502 -24.503 1.00 0.00 O +HETATM31953 H1 HOH B6396 7.875 8.598 -24.490 1.00 0.00 H +HETATM31954 H2 HOH B6396 7.139 9.597 -25.357 1.00 0.00 H +HETATM31955 O HOH B6397 6.784 -1.725 -23.105 1.00 0.00 O +HETATM31956 H1 HOH B6397 5.899 -1.405 -23.279 1.00 0.00 H +HETATM31957 H2 HOH B6397 6.663 -2.640 -22.850 1.00 0.00 H +HETATM31958 O HOH B6398 7.708 8.148 -39.637 1.00 0.00 O +HETATM31959 H1 HOH B6398 7.276 8.589 -40.368 1.00 0.00 H +HETATM31960 H2 HOH B6398 8.095 8.858 -39.124 1.00 0.00 H +HETATM31961 O HOH B6399 23.087 -0.571 -36.212 1.00 0.00 O +HETATM31962 H1 HOH B6399 22.199 -0.916 -36.118 1.00 0.00 H +HETATM31963 H2 HOH B6399 23.349 -0.822 -37.098 1.00 0.00 H +HETATM31964 O HOH B6400 32.303 -2.622 -29.586 1.00 0.00 O +HETATM31965 H1 HOH B6400 31.907 -2.402 -28.742 1.00 0.00 H +HETATM31966 H2 HOH B6400 32.440 -3.569 -29.546 1.00 0.00 H +HETATM31967 O HOH B6401 25.560 3.361 -37.693 1.00 0.00 O +HETATM31968 H1 HOH B6401 25.087 2.529 -37.676 1.00 0.00 H +HETATM31969 H2 HOH B6401 26.474 3.120 -37.542 1.00 0.00 H +HETATM31970 O HOH B6402 28.672 1.440 -29.654 1.00 0.00 O +HETATM31971 H1 HOH B6402 28.197 1.424 -30.485 1.00 0.00 H +HETATM31972 H2 HOH B6402 29.580 1.254 -29.893 1.00 0.00 H +HETATM31973 O HOH B6403 27.154 6.838 -39.211 1.00 0.00 O +HETATM31974 H1 HOH B6403 27.461 6.517 -40.059 1.00 0.00 H +HETATM31975 H2 HOH B6403 27.429 7.755 -39.188 1.00 0.00 H +HETATM31976 O HOH B6404 28.194 2.997 -36.896 1.00 0.00 O +HETATM31977 H1 HOH B6404 28.142 2.213 -36.349 1.00 0.00 H +HETATM31978 H2 HOH B6404 29.112 3.044 -37.163 1.00 0.00 H +HETATM31979 O HOH B6405 8.364 3.056 -21.441 1.00 0.00 O +HETATM31980 H1 HOH B6405 8.517 3.425 -22.310 1.00 0.00 H +HETATM31981 H2 HOH B6405 8.175 3.814 -20.888 1.00 0.00 H +HETATM31982 O HOH B6406 30.857 -16.939 -30.735 1.00 0.00 O +HETATM31983 H1 HOH B6406 30.484 -17.546 -31.374 1.00 0.00 H +HETATM31984 H2 HOH B6406 31.713 -16.707 -31.095 1.00 0.00 H +HETATM31985 O HOH B6407 8.681 6.582 -27.573 1.00 0.00 O +HETATM31986 H1 HOH B6407 8.040 6.108 -28.102 1.00 0.00 H +HETATM31987 H2 HOH B6407 8.744 7.443 -27.986 1.00 0.00 H +HETATM31988 O HOH B6408 29.740 1.640 -39.410 1.00 0.00 O +HETATM31989 H1 HOH B6408 30.385 2.263 -39.076 1.00 0.00 H +HETATM31990 H2 HOH B6408 30.065 1.399 -40.277 1.00 0.00 H +HETATM31991 O HOH B6409 30.951 -3.666 -39.415 1.00 0.00 O +HETATM31992 H1 HOH B6409 31.058 -4.322 -40.104 1.00 0.00 H +HETATM31993 H2 HOH B6409 30.117 -3.888 -39.000 1.00 0.00 H +HETATM31994 O HOH B6410 6.836 4.193 -14.169 1.00 0.00 O +HETATM31995 H1 HOH B6410 6.380 3.403 -13.880 1.00 0.00 H +HETATM31996 H2 HOH B6410 7.747 3.919 -14.277 1.00 0.00 H +HETATM31997 O HOH B6411 31.301 0.704 -19.895 1.00 0.00 O +HETATM31998 H1 HOH B6411 31.566 1.507 -20.343 1.00 0.00 H +HETATM31999 H2 HOH B6411 30.656 0.305 -20.478 1.00 0.00 H +HETATM32000 O HOH B6412 33.700 -5.143 -29.020 1.00 0.00 O +HETATM32001 H1 HOH B6412 33.956 -6.032 -29.264 1.00 0.00 H +HETATM32002 H2 HOH B6412 34.334 -4.580 -29.466 1.00 0.00 H +HETATM32003 O HOH B6413 27.125 -2.509 -34.154 1.00 0.00 O +HETATM32004 H1 HOH B6413 26.315 -2.221 -33.733 1.00 0.00 H +HETATM32005 H2 HOH B6413 26.835 -3.016 -34.912 1.00 0.00 H +HETATM32006 O HOH B6414 26.937 1.112 -32.238 1.00 0.00 O +HETATM32007 H1 HOH B6414 26.000 1.195 -32.061 1.00 0.00 H +HETATM32008 H2 HOH B6414 26.984 0.736 -33.117 1.00 0.00 H +HETATM32009 O HOH B6415 28.396 -0.874 -25.766 1.00 0.00 O +HETATM32010 H1 HOH B6415 27.929 -0.123 -26.134 1.00 0.00 H +HETATM32011 H2 HOH B6415 29.054 -0.487 -25.188 1.00 0.00 H +HETATM32012 O HOH B6416 25.341 1.354 -35.554 1.00 0.00 O +HETATM32013 H1 HOH B6416 24.746 0.686 -35.895 1.00 0.00 H +HETATM32014 H2 HOH B6416 26.139 0.874 -35.335 1.00 0.00 H +HETATM32015 O HOH B6417 29.332 -2.438 -32.632 1.00 0.00 O +HETATM32016 H1 HOH B6417 29.781 -3.252 -32.859 1.00 0.00 H +HETATM32017 H2 HOH B6417 28.581 -2.406 -33.225 1.00 0.00 H +HETATM32018 O HOH B6418 33.099 5.650 -36.638 1.00 0.00 O +HETATM32019 H1 HOH B6418 33.386 4.747 -36.508 1.00 0.00 H +HETATM32020 H2 HOH B6418 33.024 5.744 -37.588 1.00 0.00 H +HETATM32021 O HOH B6419 34.626 -4.936 -25.761 1.00 0.00 O +HETATM32022 H1 HOH B6419 34.296 -5.142 -24.887 1.00 0.00 H +HETATM32023 H2 HOH B6419 34.186 -5.561 -26.337 1.00 0.00 H +HETATM32024 O HOH B6420 22.653 2.524 -25.476 1.00 0.00 O +HETATM32025 H1 HOH B6420 22.509 1.829 -26.119 1.00 0.00 H +HETATM32026 H2 HOH B6420 22.404 3.328 -25.931 1.00 0.00 H +HETATM32027 O HOH B6421 31.144 -18.045 -40.871 1.00 0.00 O +HETATM32028 H1 HOH B6421 30.325 -17.552 -40.916 1.00 0.00 H +HETATM32029 H2 HOH B6421 30.907 -18.867 -40.442 1.00 0.00 H +HETATM32030 O HOH B6422 33.466 -3.708 -38.184 1.00 0.00 O +HETATM32031 H1 HOH B6422 32.793 -3.741 -38.864 1.00 0.00 H +HETATM32032 H2 HOH B6422 33.855 -2.837 -38.273 1.00 0.00 H +HETATM32033 O HOH B6423 23.790 -8.738 -25.014 1.00 0.00 O +HETATM32034 H1 HOH B6423 23.741 -8.497 -24.089 1.00 0.00 H +HETATM32035 H2 HOH B6423 24.656 -8.441 -25.293 1.00 0.00 H +HETATM32036 O HOH B6424 17.423 -16.005 -27.679 1.00 0.00 O +HETATM32037 H1 HOH B6424 16.686 -15.799 -27.103 1.00 0.00 H +HETATM32038 H2 HOH B6424 18.125 -15.424 -27.387 1.00 0.00 H +HETATM32039 O HOH B6425 30.256 9.527 -39.880 1.00 0.00 O +HETATM32040 H1 HOH B6425 29.309 9.414 -39.804 1.00 0.00 H +HETATM32041 H2 HOH B6425 30.610 9.118 -39.090 1.00 0.00 H +HETATM32042 O HOH B6426 29.783 8.283 -34.474 1.00 0.00 O +HETATM32043 H1 HOH B6426 30.615 7.810 -34.459 1.00 0.00 H +HETATM32044 H2 HOH B6426 29.152 7.670 -34.097 1.00 0.00 H +HETATM32045 O HOH B6427 33.258 8.157 -35.559 1.00 0.00 O +HETATM32046 H1 HOH B6427 33.195 7.205 -35.640 1.00 0.00 H +HETATM32047 H2 HOH B6427 33.183 8.322 -34.619 1.00 0.00 H +HETATM32048 O HOH B6428 34.271 3.231 -41.013 1.00 0.00 O +HETATM32049 H1 HOH B6428 35.175 3.536 -40.945 1.00 0.00 H +HETATM32050 H2 HOH B6428 33.858 3.838 -41.627 1.00 0.00 H +HETATM32051 O HOH B6429 23.730 9.148 -29.296 1.00 0.00 O +HETATM32052 H1 HOH B6429 24.453 9.771 -29.228 1.00 0.00 H +HETATM32053 H2 HOH B6429 24.149 8.317 -29.518 1.00 0.00 H +HETATM32054 O HOH B6430 6.511 -4.293 -22.149 1.00 0.00 O +HETATM32055 H1 HOH B6430 6.648 -4.539 -21.234 1.00 0.00 H +HETATM32056 H2 HOH B6430 5.671 -4.690 -22.381 1.00 0.00 H +HETATM32057 O HOH B6431 12.762 3.444 -25.628 1.00 0.00 O +HETATM32058 H1 HOH B6431 12.588 4.256 -26.102 1.00 0.00 H +HETATM32059 H2 HOH B6431 13.111 2.848 -26.291 1.00 0.00 H +HETATM32060 O HOH B6432 10.441 0.419 -22.811 1.00 0.00 O +HETATM32061 H1 HOH B6432 10.527 1.347 -22.593 1.00 0.00 H +HETATM32062 H2 HOH B6432 10.515 -0.033 -21.971 1.00 0.00 H +HETATM32063 O HOH B6433 30.931 5.824 -31.372 1.00 0.00 O +HETATM32064 H1 HOH B6433 30.680 5.411 -32.198 1.00 0.00 H +HETATM32065 H2 HOH B6433 30.305 6.540 -31.262 1.00 0.00 H +HETATM32066 O HOH B6434 21.089 3.276 -40.109 1.00 0.00 O +HETATM32067 H1 HOH B6434 21.572 3.094 -40.915 1.00 0.00 H +HETATM32068 H2 HOH B6434 20.994 2.421 -39.689 1.00 0.00 H +HETATM32069 O HOH B6435 19.139 7.733 -27.782 1.00 0.00 O +HETATM32070 H1 HOH B6435 20.075 7.664 -27.595 1.00 0.00 H +HETATM32071 H2 HOH B6435 18.892 6.864 -28.098 1.00 0.00 H +HETATM32072 O HOH B6436 30.795 4.973 -41.334 1.00 0.00 O +HETATM32073 H1 HOH B6436 29.884 4.682 -41.318 1.00 0.00 H +HETATM32074 H2 HOH B6436 31.016 5.019 -42.264 1.00 0.00 H +HETATM32075 O HOH B6437 26.782 6.980 -36.597 1.00 0.00 O +HETATM32076 H1 HOH B6437 27.047 6.753 -37.488 1.00 0.00 H +HETATM32077 H2 HOH B6437 27.164 7.844 -36.445 1.00 0.00 H +HETATM32078 O HOH B6438 21.675 -15.622 -27.374 1.00 0.00 O +HETATM32079 H1 HOH B6438 21.709 -15.676 -26.419 1.00 0.00 H +HETATM32080 H2 HOH B6438 21.081 -14.892 -27.551 1.00 0.00 H +HETATM32081 O HOH B6439 8.508 7.277 -30.878 1.00 0.00 O +HETATM32082 H1 HOH B6439 7.652 6.852 -30.930 1.00 0.00 H +HETATM32083 H2 HOH B6439 8.896 7.144 -31.742 1.00 0.00 H +HETATM32084 O HOH B6440 34.320 -0.985 -39.283 1.00 0.00 O +HETATM32085 H1 HOH B6440 35.188 -1.363 -39.428 1.00 0.00 H +HETATM32086 H2 HOH B6440 33.790 -1.318 -40.007 1.00 0.00 H +HETATM32087 O HOH B6441 32.948 -1.296 -41.603 1.00 0.00 O +HETATM32088 H1 HOH B6441 33.441 -1.011 -42.373 1.00 0.00 H +HETATM32089 H2 HOH B6441 32.975 -2.252 -41.641 1.00 0.00 H +HETATM32090 O HOH B6442 5.799 5.686 -39.503 1.00 0.00 O +HETATM32091 H1 HOH B6442 6.231 5.144 -40.164 1.00 0.00 H +HETATM32092 H2 HOH B6442 6.472 6.307 -39.225 1.00 0.00 H +HETATM32093 O HOH B6443 27.535 0.079 -34.859 1.00 0.00 O +HETATM32094 H1 HOH B6443 27.420 -0.865 -34.756 1.00 0.00 H +HETATM32095 H2 HOH B6443 28.040 0.173 -35.666 1.00 0.00 H +HETATM32096 O HOH B6444 26.449 5.596 -31.599 1.00 0.00 O +HETATM32097 H1 HOH B6444 26.232 5.759 -32.517 1.00 0.00 H +HETATM32098 H2 HOH B6444 26.424 6.460 -31.189 1.00 0.00 H +HETATM32099 O HOH B6445 32.985 -19.006 -36.878 1.00 0.00 O +HETATM32100 H1 HOH B6445 33.259 -18.523 -37.658 1.00 0.00 H +HETATM32101 H2 HOH B6445 33.642 -19.695 -36.779 1.00 0.00 H +HETATM32102 O HOH B6446 24.121 0.707 -31.805 1.00 0.00 O +HETATM32103 H1 HOH B6446 23.918 0.077 -32.496 1.00 0.00 H +HETATM32104 H2 HOH B6446 23.499 1.421 -31.940 1.00 0.00 H +HETATM32105 O HOH B6447 33.221 8.737 -32.707 1.00 0.00 O +HETATM32106 H1 HOH B6447 33.080 9.185 -31.873 1.00 0.00 H +HETATM32107 H2 HOH B6447 34.130 8.441 -32.671 1.00 0.00 H +HETATM32108 O HOH B6448 15.526 8.138 -25.577 1.00 0.00 O +HETATM32109 H1 HOH B6448 16.176 7.437 -25.624 1.00 0.00 H +HETATM32110 H2 HOH B6448 14.689 7.701 -25.735 1.00 0.00 H +HETATM32111 O HOH B6449 6.251 4.899 -23.319 1.00 0.00 O +HETATM32112 H1 HOH B6449 7.179 4.682 -23.232 1.00 0.00 H +HETATM32113 H2 HOH B6449 6.219 5.530 -24.037 1.00 0.00 H +HETATM32114 O HOH B6450 17.898 -3.761 -14.369 1.00 0.00 O +HETATM32115 H1 HOH B6450 18.579 -3.089 -14.339 1.00 0.00 H +HETATM32116 H2 HOH B6450 18.082 -4.254 -15.169 1.00 0.00 H +HETATM32117 O HOH B6451 35.133 -10.577 -39.206 1.00 0.00 O +HETATM32118 H1 HOH B6451 34.865 -10.745 -40.109 1.00 0.00 H +HETATM32119 H2 HOH B6451 35.967 -11.037 -39.113 1.00 0.00 H +HETATM32120 O HOH B6452 30.568 8.366 -30.251 1.00 0.00 O +HETATM32121 H1 HOH B6452 31.296 7.880 -29.864 1.00 0.00 H +HETATM32122 H2 HOH B6452 30.978 9.126 -30.663 1.00 0.00 H +HETATM32123 O HOH B6453 31.889 0.390 -26.612 1.00 0.00 O +HETATM32124 H1 HOH B6453 31.588 -0.450 -26.958 1.00 0.00 H +HETATM32125 H2 HOH B6453 32.780 0.218 -26.307 1.00 0.00 H +HETATM32126 O HOH B6454 6.549 9.773 -33.197 1.00 0.00 O +HETATM32127 H1 HOH B6454 7.047 9.212 -33.793 1.00 0.00 H +HETATM32128 H2 HOH B6454 5.706 9.897 -33.633 1.00 0.00 H +HETATM32129 O HOH B6455 5.757 -19.907 -37.001 1.00 0.00 O +HETATM32130 H1 HOH B6455 5.762 -19.979 -37.956 1.00 0.00 H +HETATM32131 H2 HOH B6455 6.302 -20.635 -36.703 1.00 0.00 H +HETATM32132 O HOH B6456 25.734 6.128 -34.188 1.00 0.00 O +HETATM32133 H1 HOH B6456 26.011 6.183 -35.102 1.00 0.00 H +HETATM32134 H2 HOH B6456 25.507 7.027 -33.951 1.00 0.00 H +HETATM32135 O HOH B6457 23.431 -18.688 -41.130 1.00 0.00 O +HETATM32136 H1 HOH B6457 23.446 -18.878 -40.192 1.00 0.00 H +HETATM32137 H2 HOH B6457 23.624 -19.528 -41.548 1.00 0.00 H +HETATM32138 O HOH B6458 26.913 1.255 -39.942 1.00 0.00 O +HETATM32139 H1 HOH B6458 27.819 1.416 -39.679 1.00 0.00 H +HETATM32140 H2 HOH B6458 26.557 2.125 -40.119 1.00 0.00 H +HETATM32141 O HOH B6459 30.462 -2.051 -27.615 1.00 0.00 O +HETATM32142 H1 HOH B6459 30.746 -2.911 -27.307 1.00 0.00 H +HETATM32143 H2 HOH B6459 29.891 -1.724 -26.920 1.00 0.00 H +HETATM32144 O HOH B6460 31.568 2.891 -32.971 1.00 0.00 O +HETATM32145 H1 HOH B6460 30.669 2.713 -32.696 1.00 0.00 H +HETATM32146 H2 HOH B6460 31.506 3.693 -33.490 1.00 0.00 H +HETATM32147 O HOH B6461 13.474 -15.532 -14.314 1.00 0.00 O +HETATM32148 H1 HOH B6461 13.849 -15.447 -13.438 1.00 0.00 H +HETATM32149 H2 HOH B6461 12.991 -16.358 -14.290 1.00 0.00 H +HETATM32150 O HOH B6462 6.179 2.847 -34.759 1.00 0.00 O +HETATM32151 H1 HOH B6462 5.814 3.252 -35.545 1.00 0.00 H +HETATM32152 H2 HOH B6462 5.485 2.925 -34.104 1.00 0.00 H +HETATM32153 O HOH B6463 26.720 -17.339 -15.427 1.00 0.00 O +HETATM32154 H1 HOH B6463 27.257 -17.920 -14.888 1.00 0.00 H +HETATM32155 H2 HOH B6463 27.334 -16.683 -15.758 1.00 0.00 H +HETATM32156 O HOH B6464 24.722 5.070 -25.514 1.00 0.00 O +HETATM32157 H1 HOH B6464 24.473 5.335 -24.629 1.00 0.00 H +HETATM32158 H2 HOH B6464 24.147 4.331 -25.714 1.00 0.00 H +HETATM32159 O HOH B6465 31.707 8.470 -37.818 1.00 0.00 O +HETATM32160 H1 HOH B6465 32.146 8.760 -37.018 1.00 0.00 H +HETATM32161 H2 HOH B6465 32.159 7.661 -38.059 1.00 0.00 H +HETATM32162 O HOH B6466 27.627 7.361 -42.127 1.00 0.00 O +HETATM32163 H1 HOH B6466 28.552 7.426 -42.364 1.00 0.00 H +HETATM32164 H2 HOH B6466 27.356 6.503 -42.454 1.00 0.00 H +HETATM32165 O HOH B6467 23.241 0.559 -39.921 1.00 0.00 O +HETATM32166 H1 HOH B6467 23.043 -0.292 -40.313 1.00 0.00 H +HETATM32167 H2 HOH B6467 23.401 1.135 -40.668 1.00 0.00 H +HETATM32168 O HOH B6468 24.812 2.206 -23.772 1.00 0.00 O +HETATM32169 H1 HOH B6468 24.504 1.866 -22.932 1.00 0.00 H +HETATM32170 H2 HOH B6468 24.024 2.261 -24.312 1.00 0.00 H +HETATM32171 O HOH B6469 34.554 -0.831 -14.032 1.00 0.00 O +HETATM32172 H1 HOH B6469 34.122 -1.156 -14.822 1.00 0.00 H +HETATM32173 H2 HOH B6469 35.373 -1.323 -13.986 1.00 0.00 H +HETATM32174 O HOH B6470 34.961 -0.079 -33.534 1.00 0.00 O +HETATM32175 H1 HOH B6470 35.767 0.322 -33.860 1.00 0.00 H +HETATM32176 H2 HOH B6470 34.341 0.009 -34.258 1.00 0.00 H +HETATM32177 O HOH B6471 35.367 -18.936 -20.418 1.00 0.00 O +HETATM32178 H1 HOH B6471 35.600 -19.588 -21.079 1.00 0.00 H +HETATM32179 H2 HOH B6471 34.425 -19.051 -20.289 1.00 0.00 H +HETATM32180 O HOH B6472 7.112 0.327 -17.024 1.00 0.00 O +HETATM32181 H1 HOH B6472 7.619 -0.302 -17.538 1.00 0.00 H +HETATM32182 H2 HOH B6472 6.506 0.718 -17.654 1.00 0.00 H +HETATM32183 O HOH B6473 32.029 -10.057 -13.475 1.00 0.00 O +HETATM32184 H1 HOH B6473 32.009 -9.506 -12.693 1.00 0.00 H +HETATM32185 H2 HOH B6473 31.881 -9.449 -14.200 1.00 0.00 H +HETATM32186 O HOH B6474 32.080 -1.943 -19.165 1.00 0.00 O +HETATM32187 H1 HOH B6474 32.226 -1.112 -19.616 1.00 0.00 H +HETATM32188 H2 HOH B6474 31.145 -2.117 -19.276 1.00 0.00 H +HETATM32189 O HOH B6475 32.256 -15.017 -12.989 1.00 0.00 O +HETATM32190 H1 HOH B6475 31.432 -15.414 -13.271 1.00 0.00 H +HETATM32191 H2 HOH B6475 32.251 -14.147 -13.388 1.00 0.00 H +HETATM32192 O HOH B6476 8.471 5.526 -19.996 1.00 0.00 O +HETATM32193 H1 HOH B6476 9.397 5.311 -20.111 1.00 0.00 H +HETATM32194 H2 HOH B6476 8.476 6.382 -19.567 1.00 0.00 H +HETATM32195 O HOH B6477 33.695 -5.177 -22.954 1.00 0.00 O +HETATM32196 H1 HOH B6477 33.702 -4.242 -23.162 1.00 0.00 H +HETATM32197 H2 HOH B6477 32.817 -5.340 -22.611 1.00 0.00 H +HETATM32198 O HOH B6478 31.692 -2.648 -14.274 1.00 0.00 O +HETATM32199 H1 HOH B6478 32.382 -3.278 -14.479 1.00 0.00 H +HETATM32200 H2 HOH B6478 32.053 -1.802 -14.539 1.00 0.00 H +HETATM32201 O HOH B6479 33.438 -2.268 -16.507 1.00 0.00 O +HETATM32202 H1 HOH B6479 32.988 -1.882 -17.258 1.00 0.00 H +HETATM32203 H2 HOH B6479 33.499 -3.200 -16.717 1.00 0.00 H +HETATM32204 O HOH B6480 26.451 0.253 -18.599 1.00 0.00 O +HETATM32205 H1 HOH B6480 27.070 0.980 -18.534 1.00 0.00 H +HETATM32206 H2 HOH B6480 26.438 0.032 -19.531 1.00 0.00 H +HETATM32207 O HOH B6481 31.745 -19.509 -16.606 1.00 0.00 O +HETATM32208 H1 HOH B6481 31.515 -20.098 -17.324 1.00 0.00 H +HETATM32209 H2 HOH B6481 32.538 -19.889 -16.228 1.00 0.00 H +HETATM32210 O HOH B6482 29.726 -7.930 -13.760 1.00 0.00 O +HETATM32211 H1 HOH B6482 29.333 -7.057 -13.768 1.00 0.00 H +HETATM32212 H2 HOH B6482 28.989 -8.523 -13.610 1.00 0.00 H +HETATM32213 O HOH B6483 9.424 -17.546 -41.609 1.00 0.00 O +HETATM32214 H1 HOH B6483 8.787 -17.088 -42.158 1.00 0.00 H +HETATM32215 H2 HOH B6483 8.897 -18.132 -41.067 1.00 0.00 H +HETATM32216 O HOH B6484 34.706 1.824 -16.651 1.00 0.00 O +HETATM32217 H1 HOH B6484 35.421 1.320 -16.262 1.00 0.00 H +HETATM32218 H2 HOH B6484 35.097 2.242 -17.418 1.00 0.00 H +HETATM32219 O HOH B6485 32.086 1.917 -17.320 1.00 0.00 O +HETATM32220 H1 HOH B6485 32.928 1.500 -17.137 1.00 0.00 H +HETATM32221 H2 HOH B6485 31.764 1.472 -18.105 1.00 0.00 H +HETATM32222 O HOH B6486 25.025 2.642 -17.907 1.00 0.00 O +HETATM32223 H1 HOH B6486 25.136 1.920 -18.526 1.00 0.00 H +HETATM32224 H2 HOH B6486 25.740 2.534 -17.281 1.00 0.00 H +HETATM32225 O HOH B6487 26.366 -16.284 -22.898 1.00 0.00 O +HETATM32226 H1 HOH B6487 26.491 -16.234 -23.845 1.00 0.00 H +HETATM32227 H2 HOH B6487 27.237 -16.133 -22.532 1.00 0.00 H +HETATM32228 O HOH B6488 22.464 -18.976 -16.055 1.00 0.00 O +HETATM32229 H1 HOH B6488 23.104 -19.591 -15.695 1.00 0.00 H +HETATM32230 H2 HOH B6488 22.751 -18.119 -15.740 1.00 0.00 H +HETATM32231 O HOH B6489 31.786 6.218 -39.236 1.00 0.00 O +HETATM32232 H1 HOH B6489 31.295 7.027 -39.093 1.00 0.00 H +HETATM32233 H2 HOH B6489 31.438 5.869 -40.056 1.00 0.00 H +HETATM32234 O HOH B6490 8.801 9.512 -19.280 1.00 0.00 O +HETATM32235 H1 HOH B6490 8.523 9.314 -20.174 1.00 0.00 H +HETATM32236 H2 HOH B6490 9.237 10.362 -19.346 1.00 0.00 H +HETATM32237 O HOH B6491 30.050 -10.770 -23.029 1.00 0.00 O +HETATM32238 H1 HOH B6491 30.881 -10.555 -22.605 1.00 0.00 H +HETATM32239 H2 HOH B6491 29.382 -10.429 -22.434 1.00 0.00 H +HETATM32240 O HOH B6492 8.332 0.975 -42.610 1.00 0.00 O +HETATM32241 H1 HOH B6492 7.491 1.433 -42.601 1.00 0.00 H +HETATM32242 H2 HOH B6492 8.518 0.835 -43.539 1.00 0.00 H +HETATM32243 O HOH B6493 24.202 6.387 -23.166 1.00 0.00 O +HETATM32244 H1 HOH B6493 25.025 6.820 -22.940 1.00 0.00 H +HETATM32245 H2 HOH B6493 23.563 6.752 -22.555 1.00 0.00 H +HETATM32246 O HOH B6494 29.586 -18.519 -19.783 1.00 0.00 O +HETATM32247 H1 HOH B6494 28.712 -18.240 -19.508 1.00 0.00 H +HETATM32248 H2 HOH B6494 29.629 -19.445 -19.544 1.00 0.00 H +HETATM32249 O HOH B6495 34.434 -4.060 -14.106 1.00 0.00 O +HETATM32250 H1 HOH B6495 35.043 -3.331 -14.221 1.00 0.00 H +HETATM32251 H2 HOH B6495 34.995 -4.831 -14.023 1.00 0.00 H +HETATM32252 O HOH B6496 29.221 0.260 -37.042 1.00 0.00 O +HETATM32253 H1 HOH B6496 30.083 -0.139 -36.923 1.00 0.00 H +HETATM32254 H2 HOH B6496 29.252 0.644 -37.918 1.00 0.00 H +HETATM32255 O HOH B6497 26.647 1.770 -25.799 1.00 0.00 O +HETATM32256 H1 HOH B6497 26.269 1.875 -24.925 1.00 0.00 H +HETATM32257 H2 HOH B6497 27.085 2.603 -25.973 1.00 0.00 H +HETATM32258 O HOH B6498 34.986 -13.720 -21.403 1.00 0.00 O +HETATM32259 H1 HOH B6498 34.597 -14.015 -22.226 1.00 0.00 H +HETATM32260 H2 HOH B6498 34.654 -14.333 -20.747 1.00 0.00 H +HETATM32261 O HOH B6499 10.667 0.074 -19.827 1.00 0.00 O +HETATM32262 H1 HOH B6499 11.061 0.620 -19.147 1.00 0.00 H +HETATM32263 H2 HOH B6499 9.861 -0.258 -19.431 1.00 0.00 H +HETATM32264 O HOH B6500 27.944 -19.583 -43.125 1.00 0.00 O +HETATM32265 H1 HOH B6500 28.477 -19.860 -42.380 1.00 0.00 H +HETATM32266 H2 HOH B6500 28.580 -19.369 -43.808 1.00 0.00 H +HETATM32267 O HOH B6501 7.692 -17.744 -23.505 1.00 0.00 O +HETATM32268 H1 HOH B6501 7.664 -17.085 -24.199 1.00 0.00 H +HETATM32269 H2 HOH B6501 7.020 -18.380 -23.750 1.00 0.00 H +HETATM32270 O HOH B6502 21.656 9.074 -24.555 1.00 0.00 O +HETATM32271 H1 HOH B6502 20.719 8.987 -24.732 1.00 0.00 H +HETATM32272 H2 HOH B6502 21.764 8.739 -23.665 1.00 0.00 H +HETATM32273 O HOH B6503 26.014 4.022 -19.941 1.00 0.00 O +HETATM32274 H1 HOH B6503 25.711 4.921 -19.815 1.00 0.00 H +HETATM32275 H2 HOH B6503 25.467 3.500 -19.354 1.00 0.00 H +HETATM32276 O HOH B6504 6.497 -13.969 -42.240 1.00 0.00 O +HETATM32277 H1 HOH B6504 6.826 -13.515 -43.016 1.00 0.00 H +HETATM32278 H2 HOH B6504 7.241 -13.988 -41.639 1.00 0.00 H +HETATM32279 O HOH B6505 15.629 6.047 -21.176 1.00 0.00 O +HETATM32280 H1 HOH B6505 16.456 5.576 -21.071 1.00 0.00 H +HETATM32281 H2 HOH B6505 15.889 6.959 -21.312 1.00 0.00 H +HETATM32282 O HOH B6506 18.742 9.061 -25.041 1.00 0.00 O +HETATM32283 H1 HOH B6506 19.049 8.472 -25.730 1.00 0.00 H +HETATM32284 H2 HOH B6506 17.973 9.489 -25.417 1.00 0.00 H +HETATM32285 O HOH B6507 9.749 -6.511 0.616 1.00 0.00 O +HETATM32286 H1 HOH B6507 9.649 -5.762 1.203 1.00 0.00 H +HETATM32287 H2 HOH B6507 10.294 -7.128 1.104 1.00 0.00 H +HETATM32288 O HOH B6508 25.030 -3.182 -9.683 1.00 0.00 O +HETATM32289 H1 HOH B6508 24.935 -4.060 -9.313 1.00 0.00 H +HETATM32290 H2 HOH B6508 24.265 -3.077 -10.248 1.00 0.00 H +HETATM32291 O HOH B6509 26.916 -14.923 16.786 1.00 0.00 O +HETATM32292 H1 HOH B6509 26.169 -15.232 17.299 1.00 0.00 H +HETATM32293 H2 HOH B6509 26.548 -14.260 16.202 1.00 0.00 H +HETATM32294 O HOH B6510 26.753 -19.037 8.590 1.00 0.00 O +HETATM32295 H1 HOH B6510 26.593 -19.886 8.178 1.00 0.00 H +HETATM32296 H2 HOH B6510 27.263 -18.548 7.944 1.00 0.00 H +HETATM32297 O HOH B6511 17.513 -8.218 -1.064 1.00 0.00 O +HETATM32298 H1 HOH B6511 16.918 -8.941 -0.865 1.00 0.00 H +HETATM32299 H2 HOH B6511 18.385 -8.610 -1.036 1.00 0.00 H +HETATM32300 O HOH B6512 11.507 -13.217 -4.444 1.00 0.00 O +HETATM32301 H1 HOH B6512 11.042 -14.014 -4.697 1.00 0.00 H +HETATM32302 H2 HOH B6512 11.531 -12.690 -5.243 1.00 0.00 H +HETATM32303 O HOH B6513 20.733 -2.358 2.460 1.00 0.00 O +HETATM32304 H1 HOH B6513 19.922 -2.540 1.985 1.00 0.00 H +HETATM32305 H2 HOH B6513 21.418 -2.414 1.793 1.00 0.00 H +HETATM32306 O HOH B6514 6.264 -6.113 -4.609 1.00 0.00 O +HETATM32307 H1 HOH B6514 5.441 -5.793 -4.981 1.00 0.00 H +HETATM32308 H2 HOH B6514 6.537 -6.814 -5.200 1.00 0.00 H +HETATM32309 O HOH B6515 14.692 -11.504 4.681 1.00 0.00 O +HETATM32310 H1 HOH B6515 14.086 -11.937 5.283 1.00 0.00 H +HETATM32311 H2 HOH B6515 15.022 -12.210 4.125 1.00 0.00 H +HETATM32312 O HOH B6516 16.854 -8.838 -7.441 1.00 0.00 O +HETATM32313 H1 HOH B6516 16.270 -8.388 -6.831 1.00 0.00 H +HETATM32314 H2 HOH B6516 17.307 -9.489 -6.905 1.00 0.00 H +HETATM32315 O HOH B6517 23.095 -4.959 4.763 1.00 0.00 O +HETATM32316 H1 HOH B6517 23.576 -5.042 5.587 1.00 0.00 H +HETATM32317 H2 HOH B6517 23.760 -5.078 4.085 1.00 0.00 H +HETATM32318 O HOH B6518 27.708 -10.682 -6.809 1.00 0.00 O +HETATM32319 H1 HOH B6518 27.619 -10.448 -7.733 1.00 0.00 H +HETATM32320 H2 HOH B6518 28.367 -10.075 -6.471 1.00 0.00 H +HETATM32321 O HOH B6519 11.243 -6.500 -4.195 1.00 0.00 O +HETATM32322 H1 HOH B6519 11.393 -6.469 -3.250 1.00 0.00 H +HETATM32323 H2 HOH B6519 10.382 -6.100 -4.315 1.00 0.00 H +HETATM32324 O HOH B6520 34.936 -1.226 2.057 1.00 0.00 O +HETATM32325 H1 HOH B6520 35.276 -0.653 2.745 1.00 0.00 H +HETATM32326 H2 HOH B6520 35.526 -1.088 1.316 1.00 0.00 H +HETATM32327 O HOH B6521 8.161 -13.023 15.702 1.00 0.00 O +HETATM32328 H1 HOH B6521 8.902 -12.611 16.148 1.00 0.00 H +HETATM32329 H2 HOH B6521 8.491 -13.226 14.827 1.00 0.00 H +HETATM32330 O HOH B6522 33.665 -14.623 -7.596 1.00 0.00 O +HETATM32331 H1 HOH B6522 32.725 -14.503 -7.732 1.00 0.00 H +HETATM32332 H2 HOH B6522 33.844 -15.507 -7.915 1.00 0.00 H +HETATM32333 O HOH B6523 16.313 -4.202 -6.480 1.00 0.00 O +HETATM32334 H1 HOH B6523 16.762 -3.361 -6.396 1.00 0.00 H +HETATM32335 H2 HOH B6523 15.505 -4.093 -5.978 1.00 0.00 H +HETATM32336 O HOH B6524 24.060 -15.329 11.901 1.00 0.00 O +HETATM32337 H1 HOH B6524 23.743 -15.672 12.736 1.00 0.00 H +HETATM32338 H2 HOH B6524 24.000 -16.070 11.298 1.00 0.00 H +HETATM32339 O HOH B6525 34.428 -10.247 2.628 1.00 0.00 O +HETATM32340 H1 HOH B6525 33.489 -10.186 2.454 1.00 0.00 H +HETATM32341 H2 HOH B6525 34.485 -10.590 3.520 1.00 0.00 H +HETATM32342 O HOH B6526 8.017 0.584 -9.299 1.00 0.00 O +HETATM32343 H1 HOH B6526 8.810 1.120 -9.298 1.00 0.00 H +HETATM32344 H2 HOH B6526 8.301 -0.266 -8.963 1.00 0.00 H +HETATM32345 O HOH B6527 23.606 -5.730 -2.480 1.00 0.00 O +HETATM32346 H1 HOH B6527 22.880 -5.822 -3.097 1.00 0.00 H +HETATM32347 H2 HOH B6527 23.332 -6.230 -1.711 1.00 0.00 H +HETATM32348 O HOH B6528 15.283 3.817 17.041 1.00 0.00 O +HETATM32349 H1 HOH B6528 14.676 4.408 16.596 1.00 0.00 H +HETATM32350 H2 HOH B6528 16.151 4.161 16.830 1.00 0.00 H +HETATM32351 O HOH B6529 19.158 -5.508 -12.610 1.00 0.00 O +HETATM32352 H1 HOH B6529 18.529 -6.209 -12.439 1.00 0.00 H +HETATM32353 H2 HOH B6529 18.706 -4.923 -13.218 1.00 0.00 H +HETATM32354 O HOH B6530 7.217 -12.318 -8.007 1.00 0.00 O +HETATM32355 H1 HOH B6530 7.541 -13.106 -8.442 1.00 0.00 H +HETATM32356 H2 HOH B6530 8.003 -11.892 -7.664 1.00 0.00 H +HETATM32357 O HOH B6531 10.006 -18.491 3.493 1.00 0.00 O +HETATM32358 H1 HOH B6531 9.075 -18.354 3.319 1.00 0.00 H +HETATM32359 H2 HOH B6531 10.396 -18.615 2.628 1.00 0.00 H +HETATM32360 O HOH B6532 22.606 -5.805 15.240 1.00 0.00 O +HETATM32361 H1 HOH B6532 23.448 -6.203 15.461 1.00 0.00 H +HETATM32362 H2 HOH B6532 22.769 -5.340 14.419 1.00 0.00 H +HETATM32363 O HOH B6533 16.647 -18.005 5.001 1.00 0.00 O +HETATM32364 H1 HOH B6533 16.385 -17.084 4.994 1.00 0.00 H +HETATM32365 H2 HOH B6533 17.320 -18.058 5.679 1.00 0.00 H +HETATM32366 O HOH B6534 20.783 -19.506 -4.273 1.00 0.00 O +HETATM32367 H1 HOH B6534 20.393 -18.758 -4.725 1.00 0.00 H +HETATM32368 H2 HOH B6534 20.718 -20.226 -4.900 1.00 0.00 H +HETATM32369 O HOH B6535 21.047 -6.151 -0.050 1.00 0.00 O +HETATM32370 H1 HOH B6535 20.438 -6.205 0.687 1.00 0.00 H +HETATM32371 H2 HOH B6535 20.496 -5.930 -0.801 1.00 0.00 H +HETATM32372 O HOH B6536 17.905 -11.110 13.815 1.00 0.00 O +HETATM32373 H1 HOH B6536 17.504 -10.359 13.379 1.00 0.00 H +HETATM32374 H2 HOH B6536 18.614 -10.734 14.337 1.00 0.00 H +HETATM32375 O HOH B6537 34.163 -4.615 -5.502 1.00 0.00 O +HETATM32376 H1 HOH B6537 34.077 -4.037 -6.260 1.00 0.00 H +HETATM32377 H2 HOH B6537 33.816 -4.105 -4.770 1.00 0.00 H +HETATM32378 O HOH B6538 13.982 -13.802 -9.643 1.00 0.00 O +HETATM32379 H1 HOH B6538 14.646 -13.280 -10.093 1.00 0.00 H +HETATM32380 H2 HOH B6538 13.616 -13.209 -8.986 1.00 0.00 H +HETATM32381 O HOH B6539 30.013 -10.775 4.220 1.00 0.00 O +HETATM32382 H1 HOH B6539 30.349 -11.668 4.150 1.00 0.00 H +HETATM32383 H2 HOH B6539 29.919 -10.627 5.161 1.00 0.00 H +HETATM32384 O HOH B6540 13.422 -6.416 -6.053 1.00 0.00 O +HETATM32385 H1 HOH B6540 12.787 -6.677 -5.386 1.00 0.00 H +HETATM32386 H2 HOH B6540 13.993 -7.178 -6.152 1.00 0.00 H +HETATM32387 O HOH B6541 14.714 -17.379 -0.844 1.00 0.00 O +HETATM32388 H1 HOH B6541 14.894 -16.923 -1.666 1.00 0.00 H +HETATM32389 H2 HOH B6541 15.401 -17.080 -0.247 1.00 0.00 H +HETATM32390 O HOH B6542 21.479 -6.193 -4.134 1.00 0.00 O +HETATM32391 H1 HOH B6542 20.793 -5.620 -4.476 1.00 0.00 H +HETATM32392 H2 HOH B6542 21.030 -7.015 -3.937 1.00 0.00 H +HETATM32393 O HOH B6543 13.277 -2.885 -0.643 1.00 0.00 O +HETATM32394 H1 HOH B6543 12.761 -2.292 -0.096 1.00 0.00 H +HETATM32395 H2 HOH B6543 13.242 -3.725 -0.185 1.00 0.00 H +HETATM32396 O HOH B6544 28.083 -16.581 -10.481 1.00 0.00 O +HETATM32397 H1 HOH B6544 27.310 -16.611 -11.045 1.00 0.00 H +HETATM32398 H2 HOH B6544 28.426 -15.694 -10.592 1.00 0.00 H +HETATM32399 O HOH B6545 12.836 -11.983 16.707 1.00 0.00 O +HETATM32400 H1 HOH B6545 12.988 -11.444 17.483 1.00 0.00 H +HETATM32401 H2 HOH B6545 13.693 -12.045 16.286 1.00 0.00 H +HETATM32402 O HOH B6546 10.315 -16.575 -0.798 1.00 0.00 O +HETATM32403 H1 HOH B6546 9.462 -16.236 -1.072 1.00 0.00 H +HETATM32404 H2 HOH B6546 10.859 -15.795 -0.691 1.00 0.00 H +HETATM32405 O HOH B6547 18.775 -7.867 13.913 1.00 0.00 O +HETATM32406 H1 HOH B6547 19.202 -8.139 13.100 1.00 0.00 H +HETATM32407 H2 HOH B6547 19.490 -7.782 14.543 1.00 0.00 H +HETATM32408 O HOH B6548 21.199 -15.684 10.063 1.00 0.00 O +HETATM32409 H1 HOH B6548 21.751 -15.043 9.615 1.00 0.00 H +HETATM32410 H2 HOH B6548 20.895 -16.267 9.368 1.00 0.00 H +HETATM32411 O HOH B6549 10.545 -6.106 -7.091 1.00 0.00 O +HETATM32412 H1 HOH B6549 10.871 -6.905 -6.676 1.00 0.00 H +HETATM32413 H2 HOH B6549 10.024 -5.678 -6.412 1.00 0.00 H +HETATM32414 O HOH B6550 17.570 -15.255 5.286 1.00 0.00 O +HETATM32415 H1 HOH B6550 18.439 -14.869 5.179 1.00 0.00 H +HETATM32416 H2 HOH B6550 17.394 -15.194 6.225 1.00 0.00 H +HETATM32417 O HOH B6551 15.019 -14.188 0.415 1.00 0.00 O +HETATM32418 H1 HOH B6551 14.096 -14.365 0.596 1.00 0.00 H +HETATM32419 H2 HOH B6551 15.173 -14.576 -0.446 1.00 0.00 H +HETATM32420 O HOH B6552 12.087 -1.139 1.066 1.00 0.00 O +HETATM32421 H1 HOH B6552 11.425 -1.230 1.751 1.00 0.00 H +HETATM32422 H2 HOH B6552 12.718 -0.515 1.424 1.00 0.00 H +HETATM32423 O HOH B6553 18.355 -15.444 -0.110 1.00 0.00 O +HETATM32424 H1 HOH B6553 19.184 -15.910 -0.222 1.00 0.00 H +HETATM32425 H2 HOH B6553 17.998 -15.785 0.711 1.00 0.00 H +HETATM32426 O HOH B6554 16.547 -4.671 -1.244 1.00 0.00 O +HETATM32427 H1 HOH B6554 15.699 -5.078 -1.420 1.00 0.00 H +HETATM32428 H2 HOH B6554 16.357 -3.734 -1.189 1.00 0.00 H +HETATM32429 O HOH B6555 16.906 -11.534 -3.795 1.00 0.00 O +HETATM32430 H1 HOH B6555 16.969 -12.243 -3.154 1.00 0.00 H +HETATM32431 H2 HOH B6555 16.301 -10.907 -3.401 1.00 0.00 H +HETATM32432 O HOH B6556 11.635 -19.306 -8.682 1.00 0.00 O +HETATM32433 H1 HOH B6556 12.484 -19.715 -8.851 1.00 0.00 H +HETATM32434 H2 HOH B6556 11.789 -18.371 -8.814 1.00 0.00 H +HETATM32435 O HOH B6557 15.040 -11.465 -6.581 1.00 0.00 O +HETATM32436 H1 HOH B6557 15.529 -11.731 -5.802 1.00 0.00 H +HETATM32437 H2 HOH B6557 15.647 -10.904 -7.064 1.00 0.00 H +HETATM32438 O HOH B6558 16.596 -1.790 2.821 1.00 0.00 O +HETATM32439 H1 HOH B6558 17.231 -2.303 2.321 1.00 0.00 H +HETATM32440 H2 HOH B6558 15.767 -2.253 2.704 1.00 0.00 H +HETATM32441 O HOH B6559 14.701 -10.105 -3.166 1.00 0.00 O +HETATM32442 H1 HOH B6559 14.937 -9.865 -2.270 1.00 0.00 H +HETATM32443 H2 HOH B6559 13.768 -10.316 -3.120 1.00 0.00 H +HETATM32444 O HOH B6560 17.819 -17.159 -6.496 1.00 0.00 O +HETATM32445 H1 HOH B6560 18.211 -16.679 -5.766 1.00 0.00 H +HETATM32446 H2 HOH B6560 18.454 -17.846 -6.701 1.00 0.00 H +HETATM32447 O HOH B6561 8.392 -9.865 2.794 1.00 0.00 O +HETATM32448 H1 HOH B6561 7.826 -9.393 2.183 1.00 0.00 H +HETATM32449 H2 HOH B6561 7.786 -10.318 3.381 1.00 0.00 H +HETATM32450 O HOH B6562 9.421 -14.257 5.401 1.00 0.00 O +HETATM32451 H1 HOH B6562 10.164 -14.792 5.123 1.00 0.00 H +HETATM32452 H2 HOH B6562 8.670 -14.632 4.940 1.00 0.00 H +HETATM32453 O HOH B6563 12.893 -14.699 -2.375 1.00 0.00 O +HETATM32454 H1 HOH B6563 12.278 -14.121 -2.827 1.00 0.00 H +HETATM32455 H2 HOH B6563 13.269 -15.240 -3.069 1.00 0.00 H +HETATM32456 O HOH B6564 10.118 -15.871 -4.534 1.00 0.00 O +HETATM32457 H1 HOH B6564 9.447 -16.509 -4.294 1.00 0.00 H +HETATM32458 H2 HOH B6564 10.380 -16.119 -5.420 1.00 0.00 H +HETATM32459 O HOH B6565 23.834 -8.989 -2.053 1.00 0.00 O +HETATM32460 H1 HOH B6565 24.418 -9.028 -2.810 1.00 0.00 H +HETATM32461 H2 HOH B6565 22.957 -9.092 -2.420 1.00 0.00 H +HETATM32462 O HOH B6566 18.244 -17.444 -10.499 1.00 0.00 O +HETATM32463 H1 HOH B6566 17.876 -17.074 -11.301 1.00 0.00 H +HETATM32464 H2 HOH B6566 18.903 -16.807 -10.221 1.00 0.00 H +HETATM32465 O HOH B6567 29.307 -0.935 12.478 1.00 0.00 O +HETATM32466 H1 HOH B6567 28.573 -1.240 13.010 1.00 0.00 H +HETATM32467 H2 HOH B6567 29.703 -0.233 12.995 1.00 0.00 H +HETATM32468 O HOH B6568 9.624 -10.154 6.091 1.00 0.00 O +HETATM32469 H1 HOH B6568 10.334 -10.697 5.747 1.00 0.00 H +HETATM32470 H2 HOH B6568 9.764 -9.295 5.692 1.00 0.00 H +HETATM32471 O HOH B6569 19.233 -10.493 -9.977 1.00 0.00 O +HETATM32472 H1 HOH B6569 19.710 -11.240 -9.617 1.00 0.00 H +HETATM32473 H2 HOH B6569 19.849 -9.762 -9.914 1.00 0.00 H +HETATM32474 O HOH B6570 16.309 -8.901 -12.670 1.00 0.00 O +HETATM32475 H1 HOH B6570 16.591 -8.221 -13.282 1.00 0.00 H +HETATM32476 H2 HOH B6570 16.222 -8.447 -11.831 1.00 0.00 H +HETATM32477 O HOH B6571 21.267 -13.574 -4.158 1.00 0.00 O +HETATM32478 H1 HOH B6571 21.248 -13.574 -3.201 1.00 0.00 H +HETATM32479 H2 HOH B6571 22.169 -13.340 -4.379 1.00 0.00 H +HETATM32480 O HOH B6572 12.985 -5.238 0.961 1.00 0.00 O +HETATM32481 H1 HOH B6572 12.369 -5.525 1.635 1.00 0.00 H +HETATM32482 H2 HOH B6572 13.340 -6.051 0.600 1.00 0.00 H +HETATM32483 O HOH B6573 27.787 -8.205 -4.451 1.00 0.00 O +HETATM32484 H1 HOH B6573 27.831 -7.254 -4.543 1.00 0.00 H +HETATM32485 H2 HOH B6573 28.446 -8.537 -5.061 1.00 0.00 H +HETATM32486 O HOH B6574 7.204 -18.349 -0.766 1.00 0.00 O +HETATM32487 H1 HOH B6574 7.298 -18.788 -1.611 1.00 0.00 H +HETATM32488 H2 HOH B6574 7.409 -17.432 -0.947 1.00 0.00 H +HETATM32489 O HOH B6575 15.426 -6.623 7.557 1.00 0.00 O +HETATM32490 H1 HOH B6575 15.540 -7.573 7.545 1.00 0.00 H +HETATM32491 H2 HOH B6575 15.853 -6.320 6.755 1.00 0.00 H +HETATM32492 O HOH B6576 11.506 -9.052 15.208 1.00 0.00 O +HETATM32493 H1 HOH B6576 12.313 -8.977 15.716 1.00 0.00 H +HETATM32494 H2 HOH B6576 10.824 -9.210 15.861 1.00 0.00 H +HETATM32495 O HOH B6577 18.259 -7.040 1.189 1.00 0.00 O +HETATM32496 H1 HOH B6577 17.891 -6.848 0.326 1.00 0.00 H +HETATM32497 H2 HOH B6577 18.610 -7.927 1.108 1.00 0.00 H +HETATM32498 O HOH B6578 15.771 -11.642 -10.199 1.00 0.00 O +HETATM32499 H1 HOH B6578 16.428 -11.581 -10.892 1.00 0.00 H +HETATM32500 H2 HOH B6578 16.222 -11.333 -9.413 1.00 0.00 H +HETATM32501 O HOH B6579 10.335 -4.766 9.983 1.00 0.00 O +HETATM32502 H1 HOH B6579 10.192 -4.286 9.167 1.00 0.00 H +HETATM32503 H2 HOH B6579 10.599 -4.095 10.612 1.00 0.00 H +HETATM32504 O HOH B6580 8.543 -3.731 1.218 1.00 0.00 O +HETATM32505 H1 HOH B6580 9.156 -3.081 1.560 1.00 0.00 H +HETATM32506 H2 HOH B6580 7.873 -3.811 1.897 1.00 0.00 H +HETATM32507 O HOH B6581 15.601 -18.565 -3.979 1.00 0.00 O +HETATM32508 H1 HOH B6581 16.514 -18.402 -4.216 1.00 0.00 H +HETATM32509 H2 HOH B6581 15.644 -18.931 -3.096 1.00 0.00 H +HETATM32510 O HOH B6582 18.144 -10.794 -6.101 1.00 0.00 O +HETATM32511 H1 HOH B6582 18.552 -11.230 -6.850 1.00 0.00 H +HETATM32512 H2 HOH B6582 18.246 -11.413 -5.378 1.00 0.00 H +HETATM32513 O HOH B6583 26.310 -5.631 -2.287 1.00 0.00 O +HETATM32514 H1 HOH B6583 26.098 -5.214 -1.452 1.00 0.00 H +HETATM32515 H2 HOH B6583 25.459 -5.830 -2.678 1.00 0.00 H +HETATM32516 O HOH B6584 23.879 -9.373 14.452 1.00 0.00 O +HETATM32517 H1 HOH B6584 23.568 -9.313 13.549 1.00 0.00 H +HETATM32518 H2 HOH B6584 24.827 -9.259 14.388 1.00 0.00 H +HETATM32519 O HOH B6585 10.694 -7.988 5.000 1.00 0.00 O +HETATM32520 H1 HOH B6585 11.460 -8.470 4.688 1.00 0.00 H +HETATM32521 H2 HOH B6585 10.317 -7.600 4.210 1.00 0.00 H +HETATM32522 O HOH B6586 10.098 -13.195 7.950 1.00 0.00 O +HETATM32523 H1 HOH B6586 10.004 -13.469 7.037 1.00 0.00 H +HETATM32524 H2 HOH B6586 10.088 -12.239 7.916 1.00 0.00 H +HETATM32525 O HOH B6587 22.427 -11.349 8.768 1.00 0.00 O +HETATM32526 H1 HOH B6587 21.754 -11.923 8.402 1.00 0.00 H +HETATM32527 H2 HOH B6587 23.012 -11.938 9.244 1.00 0.00 H +HETATM32528 O HOH B6588 22.962 -18.871 4.227 1.00 0.00 O +HETATM32529 H1 HOH B6588 22.774 -18.021 4.625 1.00 0.00 H +HETATM32530 H2 HOH B6588 22.220 -19.422 4.475 1.00 0.00 H +HETATM32531 O HOH B6589 11.714 -5.328 -1.702 1.00 0.00 O +HETATM32532 H1 HOH B6589 11.095 -4.809 -2.215 1.00 0.00 H +HETATM32533 H2 HOH B6589 11.624 -4.994 -0.809 1.00 0.00 H +HETATM32534 O HOH B6590 14.130 -16.048 -4.533 1.00 0.00 O +HETATM32535 H1 HOH B6590 14.491 -15.732 -5.361 1.00 0.00 H +HETATM32536 H2 HOH B6590 14.609 -16.858 -4.356 1.00 0.00 H +HETATM32537 O HOH B6591 9.800 -12.146 -6.587 1.00 0.00 O +HETATM32538 H1 HOH B6591 9.228 -11.855 -5.877 1.00 0.00 H +HETATM32539 H2 HOH B6591 9.951 -11.360 -7.112 1.00 0.00 H +HETATM32540 O HOH B6592 26.559 -12.064 4.708 1.00 0.00 O +HETATM32541 H1 HOH B6592 26.118 -11.746 5.496 1.00 0.00 H +HETATM32542 H2 HOH B6592 26.924 -11.277 4.303 1.00 0.00 H +HETATM32543 O HOH B6593 13.274 -4.597 -12.584 1.00 0.00 O +HETATM32544 H1 HOH B6593 13.766 -5.280 -12.129 1.00 0.00 H +HETATM32545 H2 HOH B6593 13.778 -3.797 -12.434 1.00 0.00 H +HETATM32546 O HOH B6594 15.400 -17.302 -7.504 1.00 0.00 O +HETATM32547 H1 HOH B6594 16.249 -17.451 -7.086 1.00 0.00 H +HETATM32548 H2 HOH B6594 15.428 -17.831 -8.301 1.00 0.00 H +HETATM32549 O HOH B6595 14.654 -3.787 2.465 1.00 0.00 O +HETATM32550 H1 HOH B6595 14.357 -4.176 3.287 1.00 0.00 H +HETATM32551 H2 HOH B6595 14.031 -4.105 1.811 1.00 0.00 H +HETATM32552 O HOH B6596 30.573 -9.477 9.289 1.00 0.00 O +HETATM32553 H1 HOH B6596 30.034 -10.046 9.838 1.00 0.00 H +HETATM32554 H2 HOH B6596 29.976 -8.787 8.998 1.00 0.00 H +HETATM32555 O HOH B6597 18.620 -14.107 7.760 1.00 0.00 O +HETATM32556 H1 HOH B6597 18.895 -13.193 7.689 1.00 0.00 H +HETATM32557 H2 HOH B6597 19.083 -14.437 8.530 1.00 0.00 H +HETATM32558 O HOH B6598 19.620 -10.167 15.951 1.00 0.00 O +HETATM32559 H1 HOH B6598 20.347 -10.727 16.223 1.00 0.00 H +HETATM32560 H2 HOH B6598 19.982 -9.632 15.244 1.00 0.00 H +HETATM32561 O HOH B6599 20.635 -13.069 14.903 1.00 0.00 O +HETATM32562 H1 HOH B6599 20.860 -13.144 15.830 1.00 0.00 H +HETATM32563 H2 HOH B6599 19.778 -13.489 14.829 1.00 0.00 H +HETATM32564 O HOH B6600 11.370 -8.636 -0.859 1.00 0.00 O +HETATM32565 H1 HOH B6600 11.138 -8.417 0.044 1.00 0.00 H +HETATM32566 H2 HOH B6600 12.213 -8.206 -1.000 1.00 0.00 H +HETATM32567 O HOH B6601 34.699 -17.818 0.435 1.00 0.00 O +HETATM32568 H1 HOH B6601 34.818 -17.463 1.316 1.00 0.00 H +HETATM32569 H2 HOH B6601 35.588 -17.959 0.110 1.00 0.00 H +HETATM32570 O HOH B6602 20.975 -12.324 0.425 1.00 0.00 O +HETATM32571 H1 HOH B6602 21.134 -13.044 -0.185 1.00 0.00 H +HETATM32572 H2 HOH B6602 21.848 -12.058 0.714 1.00 0.00 H +HETATM32573 O HOH B6603 6.828 -2.374 16.304 1.00 0.00 O +HETATM32574 H1 HOH B6603 7.533 -2.088 16.884 1.00 0.00 H +HETATM32575 H2 HOH B6603 7.275 -2.816 15.583 1.00 0.00 H +HETATM32576 O HOH B6604 8.104 -6.753 -1.628 1.00 0.00 O +HETATM32577 H1 HOH B6604 8.595 -6.868 -0.814 1.00 0.00 H +HETATM32578 H2 HOH B6604 8.021 -5.804 -1.725 1.00 0.00 H +HETATM32579 O HOH B6605 9.709 -9.214 -2.954 1.00 0.00 O +HETATM32580 H1 HOH B6605 8.986 -8.603 -2.817 1.00 0.00 H +HETATM32581 H2 HOH B6605 10.315 -9.034 -2.234 1.00 0.00 H +HETATM32582 O HOH B6606 8.098 -17.917 -3.659 1.00 0.00 O +HETATM32583 H1 HOH B6606 7.549 -17.179 -3.926 1.00 0.00 H +HETATM32584 H2 HOH B6606 7.510 -18.672 -3.678 1.00 0.00 H +HETATM32585 O HOH B6607 8.648 -4.096 -1.549 1.00 0.00 O +HETATM32586 H1 HOH B6607 8.603 -4.026 -0.595 1.00 0.00 H +HETATM32587 H2 HOH B6607 8.737 -3.192 -1.852 1.00 0.00 H +HETATM32588 O HOH B6608 18.202 -5.995 3.596 1.00 0.00 O +HETATM32589 H1 HOH B6608 18.316 -6.441 2.756 1.00 0.00 H +HETATM32590 H2 HOH B6608 19.021 -5.517 3.727 1.00 0.00 H +HETATM32591 O HOH B6609 21.339 -8.123 14.880 1.00 0.00 O +HETATM32592 H1 HOH B6609 22.176 -8.583 14.953 1.00 0.00 H +HETATM32593 H2 HOH B6609 21.541 -7.219 15.122 1.00 0.00 H +HETATM32594 O HOH B6610 15.123 -4.255 -9.271 1.00 0.00 O +HETATM32595 H1 HOH B6610 15.394 -4.387 -8.362 1.00 0.00 H +HETATM32596 H2 HOH B6610 15.534 -3.429 -9.526 1.00 0.00 H +HETATM32597 O HOH B6611 13.673 -1.902 4.125 1.00 0.00 O +HETATM32598 H1 HOH B6611 13.441 -2.609 4.727 1.00 0.00 H +HETATM32599 H2 HOH B6611 13.870 -2.345 3.300 1.00 0.00 H +HETATM32600 O HOH B6612 13.648 -19.135 0.918 1.00 0.00 O +HETATM32601 H1 HOH B6612 13.815 -18.382 0.351 1.00 0.00 H +HETATM32602 H2 HOH B6612 14.213 -18.992 1.679 1.00 0.00 H +HETATM32603 O HOH B6613 24.619 -11.839 -7.176 1.00 0.00 O +HETATM32604 H1 HOH B6613 25.537 -11.808 -6.905 1.00 0.00 H +HETATM32605 H2 HOH B6613 24.473 -12.751 -7.425 1.00 0.00 H +HETATM32606 O HOH B6614 11.431 -4.108 -8.833 1.00 0.00 O +HETATM32607 H1 HOH B6614 12.223 -4.544 -9.147 1.00 0.00 H +HETATM32608 H2 HOH B6614 11.246 -4.525 -7.991 1.00 0.00 H +HETATM32609 O HOH B6615 21.263 -8.535 -9.422 1.00 0.00 O +HETATM32610 H1 HOH B6615 22.083 -9.012 -9.299 1.00 0.00 H +HETATM32611 H2 HOH B6615 21.092 -8.127 -8.572 1.00 0.00 H +HETATM32612 O HOH B6616 19.249 -5.128 -1.889 1.00 0.00 O +HETATM32613 H1 HOH B6616 18.464 -4.816 -1.439 1.00 0.00 H +HETATM32614 H2 HOH B6616 19.129 -4.855 -2.798 1.00 0.00 H +HETATM32615 O HOH B6617 12.363 -9.777 3.767 1.00 0.00 O +HETATM32616 H1 HOH B6617 13.299 -9.974 3.729 1.00 0.00 H +HETATM32617 H2 HOH B6617 11.959 -10.588 4.076 1.00 0.00 H +HETATM32618 O HOH B6618 14.730 -0.456 8.955 1.00 0.00 O +HETATM32619 H1 HOH B6618 15.495 -0.790 8.485 1.00 0.00 H +HETATM32620 H2 HOH B6618 14.975 0.434 9.210 1.00 0.00 H +HETATM32621 O HOH B6619 14.516 0.230 -11.546 1.00 0.00 O +HETATM32622 H1 HOH B6619 13.911 -0.408 -11.168 1.00 0.00 H +HETATM32623 H2 HOH B6619 14.400 1.016 -11.012 1.00 0.00 H +HETATM32624 O HOH B6620 19.072 -19.622 -8.020 1.00 0.00 O +HETATM32625 H1 HOH B6620 19.889 -19.643 -7.523 1.00 0.00 H +HETATM32626 H2 HOH B6620 19.346 -19.676 -8.936 1.00 0.00 H +HETATM32627 O HOH B6621 13.759 -2.864 -3.461 1.00 0.00 O +HETATM32628 H1 HOH B6621 13.740 -1.946 -3.734 1.00 0.00 H +HETATM32629 H2 HOH B6621 13.625 -2.835 -2.514 1.00 0.00 H +HETATM32630 O HOH B6622 17.489 -11.315 -12.327 1.00 0.00 O +HETATM32631 H1 HOH B6622 17.101 -10.484 -12.599 1.00 0.00 H +HETATM32632 H2 HOH B6622 18.433 -11.160 -12.353 1.00 0.00 H +HETATM32633 O HOH B6623 19.683 0.520 6.720 1.00 0.00 O +HETATM32634 H1 HOH B6623 18.810 0.334 7.064 1.00 0.00 H +HETATM32635 H2 HOH B6623 19.742 -0.005 5.921 1.00 0.00 H +HETATM32636 O HOH B6624 14.410 -5.359 -2.633 1.00 0.00 O +HETATM32637 H1 HOH B6624 13.527 -5.514 -2.296 1.00 0.00 H +HETATM32638 H2 HOH B6624 14.358 -4.500 -3.053 1.00 0.00 H +HETATM32639 O HOH B6625 31.404 -4.609 2.450 1.00 0.00 O +HETATM32640 H1 HOH B6625 32.223 -4.734 1.971 1.00 0.00 H +HETATM32641 H2 HOH B6625 31.459 -5.222 3.183 1.00 0.00 H +HETATM32642 O HOH B6626 20.360 -15.156 -6.409 1.00 0.00 O +HETATM32643 H1 HOH B6626 20.916 -15.932 -6.478 1.00 0.00 H +HETATM32644 H2 HOH B6626 20.896 -14.517 -5.939 1.00 0.00 H +HETATM32645 O HOH B6627 20.369 -1.812 15.697 1.00 0.00 O +HETATM32646 H1 HOH B6627 20.652 -0.937 15.428 1.00 0.00 H +HETATM32647 H2 HOH B6627 20.889 -2.003 16.477 1.00 0.00 H +HETATM32648 O HOH B6628 20.430 -4.693 3.716 1.00 0.00 O +HETATM32649 H1 HOH B6628 20.541 -3.885 3.215 1.00 0.00 H +HETATM32650 H2 HOH B6628 21.301 -4.880 4.066 1.00 0.00 H +HETATM32651 O HOH B6629 13.356 -6.934 13.623 1.00 0.00 O +HETATM32652 H1 HOH B6629 13.128 -7.451 14.396 1.00 0.00 H +HETATM32653 H2 HOH B6629 14.054 -6.351 13.920 1.00 0.00 H +HETATM32654 O HOH B6630 24.434 -1.541 16.397 1.00 0.00 O +HETATM32655 H1 HOH B6630 24.802 -2.423 16.346 1.00 0.00 H +HETATM32656 H2 HOH B6630 25.126 -0.972 16.060 1.00 0.00 H +HETATM32657 O HOH B6631 33.081 -7.705 -0.494 1.00 0.00 O +HETATM32658 H1 HOH B6631 32.596 -8.525 -0.407 1.00 0.00 H +HETATM32659 H2 HOH B6631 33.944 -7.969 -0.813 1.00 0.00 H +HETATM32660 O HOH B6632 25.432 -9.233 -4.326 1.00 0.00 O +HETATM32661 H1 HOH B6632 26.335 -8.924 -4.404 1.00 0.00 H +HETATM32662 H2 HOH B6632 24.917 -8.597 -4.823 1.00 0.00 H +HETATM32663 O HOH B6633 19.304 -8.146 -4.834 1.00 0.00 O +HETATM32664 H1 HOH B6633 18.586 -7.739 -4.348 1.00 0.00 H +HETATM32665 H2 HOH B6633 19.019 -9.049 -4.971 1.00 0.00 H +HETATM32666 O HOH B6634 10.060 -20.216 -3.993 1.00 0.00 O +HETATM32667 H1 HOH B6634 10.582 -19.857 -3.276 1.00 0.00 H +HETATM32668 H2 HOH B6634 9.336 -19.598 -4.096 1.00 0.00 H +HETATM32669 O HOH B6635 8.826 -4.899 -5.150 1.00 0.00 O +HETATM32670 H1 HOH B6635 8.228 -4.772 -5.886 1.00 0.00 H +HETATM32671 H2 HOH B6635 8.354 -5.479 -4.554 1.00 0.00 H +HETATM32672 O HOH B6636 19.120 -9.938 2.276 1.00 0.00 O +HETATM32673 H1 HOH B6636 19.746 -9.224 2.396 1.00 0.00 H +HETATM32674 H2 HOH B6636 19.639 -10.651 1.901 1.00 0.00 H +HETATM32675 O HOH B6637 34.430 -13.434 1.972 1.00 0.00 O +HETATM32676 H1 HOH B6637 34.223 -13.846 1.134 1.00 0.00 H +HETATM32677 H2 HOH B6637 33.606 -13.035 2.253 1.00 0.00 H +HETATM32678 O HOH B6638 11.979 -7.656 7.657 1.00 0.00 O +HETATM32679 H1 HOH B6638 11.392 -7.550 6.908 1.00 0.00 H +HETATM32680 H2 HOH B6638 12.436 -6.818 7.724 1.00 0.00 H +HETATM32681 O HOH B6639 7.822 -17.753 1.875 1.00 0.00 O +HETATM32682 H1 HOH B6639 7.614 -18.171 1.039 1.00 0.00 H +HETATM32683 H2 HOH B6639 8.387 -17.016 1.640 1.00 0.00 H +HETATM32684 O HOH B6640 25.982 -18.994 1.249 1.00 0.00 O +HETATM32685 H1 HOH B6640 26.873 -19.121 0.923 1.00 0.00 H +HETATM32686 H2 HOH B6640 25.956 -18.077 1.524 1.00 0.00 H +HETATM32687 O HOH B6641 16.836 -6.955 -3.514 1.00 0.00 O +HETATM32688 H1 HOH B6641 17.121 -7.000 -2.602 1.00 0.00 H +HETATM32689 H2 HOH B6641 16.097 -6.347 -3.505 1.00 0.00 H +HETATM32690 O HOH B6642 10.917 -3.589 -11.901 1.00 0.00 O +HETATM32691 H1 HOH B6642 11.826 -3.785 -11.672 1.00 0.00 H +HETATM32692 H2 HOH B6642 10.723 -4.175 -12.632 1.00 0.00 H +HETATM32693 O HOH B6643 11.589 -18.890 -2.306 1.00 0.00 O +HETATM32694 H1 HOH B6643 12.337 -18.295 -2.262 1.00 0.00 H +HETATM32695 H2 HOH B6643 10.830 -18.336 -2.122 1.00 0.00 H +HETATM32696 O HOH B6644 19.665 -10.884 -3.113 1.00 0.00 O +HETATM32697 H1 HOH B6644 18.714 -10.958 -3.195 1.00 0.00 H +HETATM32698 H2 HOH B6644 20.005 -11.667 -3.547 1.00 0.00 H +HETATM32699 O HOH B6645 19.469 -4.193 6.770 1.00 0.00 O +HETATM32700 H1 HOH B6645 19.011 -4.580 6.024 1.00 0.00 H +HETATM32701 H2 HOH B6645 19.781 -3.347 6.446 1.00 0.00 H +HETATM32702 O HOH B6646 23.554 -6.291 0.995 1.00 0.00 O +HETATM32703 H1 HOH B6646 22.601 -6.271 1.075 1.00 0.00 H +HETATM32704 H2 HOH B6646 23.873 -6.042 1.863 1.00 0.00 H +HETATM32705 O HOH B6647 23.592 -15.408 -12.811 1.00 0.00 O +HETATM32706 H1 HOH B6647 22.680 -15.140 -12.695 1.00 0.00 H +HETATM32707 H2 HOH B6647 23.826 -15.827 -11.982 1.00 0.00 H +HETATM32708 O HOH B6648 11.710 -8.430 -10.019 1.00 0.00 O +HETATM32709 H1 HOH B6648 10.890 -7.937 -10.056 1.00 0.00 H +HETATM32710 H2 HOH B6648 12.348 -7.808 -9.670 1.00 0.00 H +HETATM32711 O HOH B6649 26.413 -8.226 4.456 1.00 0.00 O +HETATM32712 H1 HOH B6649 26.959 -8.939 4.125 1.00 0.00 H +HETATM32713 H2 HOH B6649 26.539 -7.515 3.827 1.00 0.00 H +HETATM32714 O HOH B6650 21.724 -9.439 -3.563 1.00 0.00 O +HETATM32715 H1 HOH B6650 20.935 -9.828 -3.186 1.00 0.00 H +HETATM32716 H2 HOH B6650 21.961 -10.024 -4.282 1.00 0.00 H +HETATM32717 O HOH B6651 17.508 -8.245 -10.005 1.00 0.00 O +HETATM32718 H1 HOH B6651 17.224 -8.223 -9.092 1.00 0.00 H +HETATM32719 H2 HOH B6651 17.912 -9.106 -10.111 1.00 0.00 H +HETATM32720 O HOH B6652 22.430 0.381 2.824 1.00 0.00 O +HETATM32721 H1 HOH B6652 23.169 -0.213 2.693 1.00 0.00 H +HETATM32722 H2 HOH B6652 22.348 0.850 1.993 1.00 0.00 H +HETATM32723 O HOH B6653 12.010 -16.308 -6.867 1.00 0.00 O +HETATM32724 H1 HOH B6653 12.452 -16.025 -6.067 1.00 0.00 H +HETATM32725 H2 HOH B6653 12.405 -15.778 -7.560 1.00 0.00 H +HETATM32726 O HOH B6654 23.450 -9.515 11.569 1.00 0.00 O +HETATM32727 H1 HOH B6654 22.679 -9.978 11.241 1.00 0.00 H +HETATM32728 H2 HOH B6654 24.187 -9.931 11.123 1.00 0.00 H +HETATM32729 O HOH B6655 26.621 -3.369 -11.659 1.00 0.00 O +HETATM32730 H1 HOH B6655 26.978 -2.495 -11.818 1.00 0.00 H +HETATM32731 H2 HOH B6655 26.033 -3.256 -10.913 1.00 0.00 H +HETATM32732 O HOH B6656 32.781 -7.099 3.385 1.00 0.00 O +HETATM32733 H1 HOH B6656 33.129 -7.685 4.057 1.00 0.00 H +HETATM32734 H2 HOH B6656 32.099 -7.611 2.950 1.00 0.00 H +HETATM32735 O HOH B6657 34.110 -9.251 -3.504 1.00 0.00 O +HETATM32736 H1 HOH B6657 34.524 -9.011 -2.675 1.00 0.00 H +HETATM32737 H2 HOH B6657 34.530 -8.688 -4.154 1.00 0.00 H +HETATM32738 O HOH B6658 12.060 -10.945 -3.477 1.00 0.00 O +HETATM32739 H1 HOH B6658 11.282 -10.390 -3.534 1.00 0.00 H +HETATM32740 H2 HOH B6658 11.821 -11.743 -3.949 1.00 0.00 H +HETATM32741 O HOH B6659 23.602 -9.990 -8.805 1.00 0.00 O +HETATM32742 H1 HOH B6659 24.192 -9.246 -8.680 1.00 0.00 H +HETATM32743 H2 HOH B6659 23.854 -10.613 -8.124 1.00 0.00 H +HETATM32744 O HOH B6660 20.192 -8.854 -0.640 1.00 0.00 O +HETATM32745 H1 HOH B6660 20.941 -8.264 -0.729 1.00 0.00 H +HETATM32746 H2 HOH B6660 20.470 -9.661 -1.074 1.00 0.00 H +HETATM32747 O HOH B6661 11.523 -0.837 -2.648 1.00 0.00 O +HETATM32748 H1 HOH B6661 10.860 -0.592 -2.003 1.00 0.00 H +HETATM32749 H2 HOH B6661 11.051 -1.373 -3.285 1.00 0.00 H +HETATM32750 O HOH B6662 16.161 -15.349 -2.060 1.00 0.00 O +HETATM32751 H1 HOH B6662 16.075 -14.678 -2.738 1.00 0.00 H +HETATM32752 H2 HOH B6662 17.008 -15.171 -1.652 1.00 0.00 H +HETATM32753 O HOH B6663 13.630 -6.385 -8.858 1.00 0.00 O +HETATM32754 H1 HOH B6663 14.312 -5.771 -9.129 1.00 0.00 H +HETATM32755 H2 HOH B6663 13.554 -6.258 -7.912 1.00 0.00 H +HETATM32756 O HOH B6664 23.485 -14.389 -6.825 1.00 0.00 O +HETATM32757 H1 HOH B6664 24.402 -14.574 -7.027 1.00 0.00 H +HETATM32758 H2 HOH B6664 22.996 -14.779 -7.549 1.00 0.00 H +HETATM32759 O HOH B6665 30.449 -12.756 -4.535 1.00 0.00 O +HETATM32760 H1 HOH B6665 30.559 -13.455 -5.180 1.00 0.00 H +HETATM32761 H2 HOH B6665 31.127 -12.118 -4.755 1.00 0.00 H +HETATM32762 O HOH B6666 15.278 -8.344 -5.269 1.00 0.00 O +HETATM32763 H1 HOH B6666 16.032 -7.908 -4.872 1.00 0.00 H +HETATM32764 H2 HOH B6666 14.906 -8.872 -4.563 1.00 0.00 H +HETATM32765 O HOH B6667 23.469 -8.853 7.928 1.00 0.00 O +HETATM32766 H1 HOH B6667 23.206 -9.689 8.312 1.00 0.00 H +HETATM32767 H2 HOH B6667 22.652 -8.363 7.835 1.00 0.00 H +HETATM32768 O HOH B6668 22.035 -16.557 5.903 1.00 0.00 O +HETATM32769 H1 HOH B6668 22.738 -15.907 5.900 1.00 0.00 H +HETATM32770 H2 HOH B6668 21.825 -16.679 6.829 1.00 0.00 H +HETATM32771 O HOH B6669 17.273 -12.059 10.462 1.00 0.00 O +HETATM32772 H1 HOH B6669 17.548 -12.692 11.126 1.00 0.00 H +HETATM32773 H2 HOH B6669 17.559 -11.213 10.806 1.00 0.00 H +HETATM32774 O HOH B6670 23.967 -11.550 3.871 1.00 0.00 O +HETATM32775 H1 HOH B6670 23.823 -10.735 4.352 1.00 0.00 H +HETATM32776 H2 HOH B6670 24.883 -11.770 4.040 1.00 0.00 H +HETATM32777 O HOH B6671 13.452 -10.481 -11.243 1.00 0.00 O +HETATM32778 H1 HOH B6671 14.327 -10.791 -11.011 1.00 0.00 H +HETATM32779 H2 HOH B6671 12.998 -10.392 -10.405 1.00 0.00 H +HETATM32780 O HOH B6672 13.095 -10.632 13.344 1.00 0.00 O +HETATM32781 H1 HOH B6672 12.707 -10.035 13.984 1.00 0.00 H +HETATM32782 H2 HOH B6672 13.497 -10.058 12.693 1.00 0.00 H +HETATM32783 O HOH B6673 19.116 -11.826 4.637 1.00 0.00 O +HETATM32784 H1 HOH B6673 18.200 -11.713 4.893 1.00 0.00 H +HETATM32785 H2 HOH B6673 19.346 -11.006 4.200 1.00 0.00 H +HETATM32786 O HOH B6674 32.761 -6.696 -6.569 1.00 0.00 O +HETATM32787 H1 HOH B6674 31.841 -6.462 -6.691 1.00 0.00 H +HETATM32788 H2 HOH B6674 33.159 -5.912 -6.191 1.00 0.00 H +HETATM32789 O HOH B6675 11.020 -10.349 8.399 1.00 0.00 O +HETATM32790 H1 HOH B6675 10.116 -10.102 8.593 1.00 0.00 H +HETATM32791 H2 HOH B6675 11.510 -9.529 8.454 1.00 0.00 H +HETATM32792 O HOH B6676 21.327 -6.540 8.364 1.00 0.00 O +HETATM32793 H1 HOH B6676 20.557 -5.974 8.308 1.00 0.00 H +HETATM32794 H2 HOH B6676 21.373 -6.792 9.286 1.00 0.00 H +HETATM32795 O HOH B6677 11.004 -14.335 -8.605 1.00 0.00 O +HETATM32796 H1 HOH B6677 11.566 -13.593 -8.828 1.00 0.00 H +HETATM32797 H2 HOH B6677 10.755 -14.182 -7.693 1.00 0.00 H +HETATM32798 O HOH B6678 27.128 0.705 8.518 1.00 0.00 O +HETATM32799 H1 HOH B6678 27.158 1.659 8.444 1.00 0.00 H +HETATM32800 H2 HOH B6678 26.845 0.407 7.654 1.00 0.00 H +HETATM32801 O HOH B6679 21.827 -7.402 11.182 1.00 0.00 O +HETATM32802 H1 HOH B6679 22.580 -7.805 11.614 1.00 0.00 H +HETATM32803 H2 HOH B6679 21.136 -8.063 11.238 1.00 0.00 H +HETATM32804 O HOH B6680 25.936 -7.504 8.375 1.00 0.00 O +HETATM32805 H1 HOH B6680 25.194 -7.479 8.978 1.00 0.00 H +HETATM32806 H2 HOH B6680 25.662 -6.963 7.634 1.00 0.00 H +HETATM32807 O HOH B6681 29.215 -8.910 -9.804 1.00 0.00 O +HETATM32808 H1 HOH B6681 28.323 -8.564 -9.822 1.00 0.00 H +HETATM32809 H2 HOH B6681 29.740 -8.242 -10.245 1.00 0.00 H +HETATM32810 O HOH B6682 24.045 -5.415 7.581 1.00 0.00 O +HETATM32811 H1 HOH B6682 24.468 -4.994 8.330 1.00 0.00 H +HETATM32812 H2 HOH B6682 23.153 -5.594 7.879 1.00 0.00 H +HETATM32813 O HOH B6683 20.604 -5.021 10.810 1.00 0.00 O +HETATM32814 H1 HOH B6683 21.259 -4.467 10.385 1.00 0.00 H +HETATM32815 H2 HOH B6683 21.115 -5.688 11.268 1.00 0.00 H +HETATM32816 O HOH B6684 25.755 -2.772 4.112 1.00 0.00 O +HETATM32817 H1 HOH B6684 26.485 -2.169 3.973 1.00 0.00 H +HETATM32818 H2 HOH B6684 25.893 -3.117 4.994 1.00 0.00 H +HETATM32819 O HOH B6685 23.351 -11.171 1.386 1.00 0.00 O +HETATM32820 H1 HOH B6685 23.836 -10.346 1.388 1.00 0.00 H +HETATM32821 H2 HOH B6685 23.391 -11.475 2.293 1.00 0.00 H +HETATM32822 O HOH B6686 22.687 -15.895 -9.451 1.00 0.00 O +HETATM32823 H1 HOH B6686 22.951 -16.758 -9.132 1.00 0.00 H +HETATM32824 H2 HOH B6686 21.961 -16.073 -10.050 1.00 0.00 H +HETATM32825 O HOH B6687 17.771 -7.136 10.336 1.00 0.00 O +HETATM32826 H1 HOH B6687 18.424 -7.029 9.644 1.00 0.00 H +HETATM32827 H2 HOH B6687 17.456 -6.249 10.508 1.00 0.00 H +HETATM32828 O HOH B6688 14.928 -15.437 3.534 1.00 0.00 O +HETATM32829 H1 HOH B6688 14.106 -15.420 3.044 1.00 0.00 H +HETATM32830 H2 HOH B6688 14.659 -15.476 4.452 1.00 0.00 H +HETATM32831 O HOH B6689 15.913 -10.299 -0.547 1.00 0.00 O +HETATM32832 H1 HOH B6689 16.469 -11.071 -0.655 1.00 0.00 H +HETATM32833 H2 HOH B6689 15.811 -10.208 0.401 1.00 0.00 H +HETATM32834 O HOH B6690 17.148 -9.531 11.488 1.00 0.00 O +HETATM32835 H1 HOH B6690 17.403 -8.698 11.090 1.00 0.00 H +HETATM32836 H2 HOH B6690 16.382 -9.811 10.987 1.00 0.00 H +HETATM32837 O HOH B6691 34.459 -12.914 -10.857 1.00 0.00 O +HETATM32838 H1 HOH B6691 34.498 -13.208 -9.947 1.00 0.00 H +HETATM32839 H2 HOH B6691 35.168 -13.389 -11.292 1.00 0.00 H +HETATM32840 O HOH B6692 18.460 -14.090 12.711 1.00 0.00 O +HETATM32841 H1 HOH B6692 17.850 -13.386 12.929 1.00 0.00 H +HETATM32842 H2 HOH B6692 17.918 -14.754 12.285 1.00 0.00 H +HETATM32843 O HOH B6693 27.702 -10.799 16.339 1.00 0.00 O +HETATM32844 H1 HOH B6693 28.588 -11.159 16.286 1.00 0.00 H +HETATM32845 H2 HOH B6693 27.128 -11.554 16.214 1.00 0.00 H +HETATM32846 O HOH B6694 23.465 -14.385 5.207 1.00 0.00 O +HETATM32847 H1 HOH B6694 24.368 -14.566 4.944 1.00 0.00 H +HETATM32848 H2 HOH B6694 23.414 -13.430 5.250 1.00 0.00 H +HETATM32849 O HOH B6695 21.524 -0.779 11.721 1.00 0.00 O +HETATM32850 H1 HOH B6695 21.216 -1.348 12.426 1.00 0.00 H +HETATM32851 H2 HOH B6695 22.478 -0.796 11.798 1.00 0.00 H +HETATM32852 O HOH B6696 17.938 -2.348 5.330 1.00 0.00 O +HETATM32853 H1 HOH B6696 17.228 -2.399 4.690 1.00 0.00 H +HETATM32854 H2 HOH B6696 18.588 -1.776 4.922 1.00 0.00 H +HETATM32855 O HOH B6697 27.205 -10.093 0.413 1.00 0.00 O +HETATM32856 H1 HOH B6697 26.430 -9.671 0.784 1.00 0.00 H +HETATM32857 H2 HOH B6697 27.328 -9.667 -0.435 1.00 0.00 H +HETATM32858 O HOH B6698 8.671 -7.313 12.464 1.00 0.00 O +HETATM32859 H1 HOH B6698 9.163 -7.461 11.657 1.00 0.00 H +HETATM32860 H2 HOH B6698 8.360 -8.182 12.719 1.00 0.00 H +HETATM32861 O HOH B6699 20.308 9.053 13.556 1.00 0.00 O +HETATM32862 H1 HOH B6699 21.001 9.586 13.165 1.00 0.00 H +HETATM32863 H2 HOH B6699 19.966 9.591 14.270 1.00 0.00 H +HETATM32864 O HOH B6700 8.656 -1.918 -11.712 1.00 0.00 O +HETATM32865 H1 HOH B6700 8.785 -0.970 -11.683 1.00 0.00 H +HETATM32866 H2 HOH B6700 9.501 -2.267 -11.993 1.00 0.00 H +HETATM32867 O HOH B6701 11.292 -12.011 5.107 1.00 0.00 O +HETATM32868 H1 HOH B6701 11.891 -12.307 5.793 1.00 0.00 H +HETATM32869 H2 HOH B6701 10.817 -12.800 4.847 1.00 0.00 H +HETATM32870 O HOH B6702 11.539 -13.922 10.031 1.00 0.00 O +HETATM32871 H1 HOH B6702 11.492 -14.878 10.016 1.00 0.00 H +HETATM32872 H2 HOH B6702 10.886 -13.639 9.392 1.00 0.00 H +HETATM32873 O HOH B6703 9.183 -7.404 -9.870 1.00 0.00 O +HETATM32874 H1 HOH B6703 8.350 -7.772 -9.573 1.00 0.00 H +HETATM32875 H2 HOH B6703 9.090 -6.461 -9.734 1.00 0.00 H +HETATM32876 O HOH B6704 17.708 -17.898 12.510 1.00 0.00 O +HETATM32877 H1 HOH B6704 17.523 -17.844 13.447 1.00 0.00 H +HETATM32878 H2 HOH B6704 17.303 -17.114 12.139 1.00 0.00 H +HETATM32879 O HOH B6705 9.101 -10.583 14.002 1.00 0.00 O +HETATM32880 H1 HOH B6705 9.337 -11.469 13.728 1.00 0.00 H +HETATM32881 H2 HOH B6705 9.726 -10.371 14.695 1.00 0.00 H +HETATM32882 O HOH B6706 25.744 -16.349 1.882 1.00 0.00 O +HETATM32883 H1 HOH B6706 26.236 -15.685 1.399 1.00 0.00 H +HETATM32884 H2 HOH B6706 24.892 -16.380 1.447 1.00 0.00 H +HETATM32885 O HOH B6707 15.918 -3.264 13.091 1.00 0.00 O +HETATM32886 H1 HOH B6707 16.241 -3.802 12.367 1.00 0.00 H +HETATM32887 H2 HOH B6707 16.163 -2.370 12.853 1.00 0.00 H +HETATM32888 O HOH B6708 11.324 -13.625 14.820 1.00 0.00 O +HETATM32889 H1 HOH B6708 11.901 -13.402 14.090 1.00 0.00 H +HETATM32890 H2 HOH B6708 11.858 -13.479 15.601 1.00 0.00 H +HETATM32891 O HOH B6709 14.651 -10.086 10.258 1.00 0.00 O +HETATM32892 H1 HOH B6709 13.993 -9.493 10.621 1.00 0.00 H +HETATM32893 H2 HOH B6709 14.165 -10.882 10.042 1.00 0.00 H +HETATM32894 O HOH B6710 8.264 -10.998 -0.490 1.00 0.00 O +HETATM32895 H1 HOH B6710 7.753 -10.377 0.028 1.00 0.00 H +HETATM32896 H2 HOH B6710 7.612 -11.579 -0.880 1.00 0.00 H +HETATM32897 O HOH B6711 15.748 -18.423 -9.733 1.00 0.00 O +HETATM32898 H1 HOH B6711 15.198 -18.352 -10.514 1.00 0.00 H +HETATM32899 H2 HOH B6711 16.602 -18.092 -10.011 1.00 0.00 H +HETATM32900 O HOH B6712 21.185 5.364 13.141 1.00 0.00 O +HETATM32901 H1 HOH B6712 20.450 4.811 12.877 1.00 0.00 H +HETATM32902 H2 HOH B6712 21.718 5.448 12.350 1.00 0.00 H +HETATM32903 O HOH B6713 12.783 -13.046 12.396 1.00 0.00 O +HETATM32904 H1 HOH B6713 12.302 -13.160 11.577 1.00 0.00 H +HETATM32905 H2 HOH B6713 12.902 -12.100 12.475 1.00 0.00 H +HETATM32906 O HOH B6714 19.939 -9.366 11.855 1.00 0.00 O +HETATM32907 H1 HOH B6714 19.101 -9.500 11.413 1.00 0.00 H +HETATM32908 H2 HOH B6714 20.238 -10.248 12.075 1.00 0.00 H +HETATM32909 O HOH B6715 30.396 -14.116 4.001 1.00 0.00 O +HETATM32910 H1 HOH B6715 29.457 -14.156 3.819 1.00 0.00 H +HETATM32911 H2 HOH B6715 30.810 -14.445 3.203 1.00 0.00 H +HETATM32912 O HOH B6716 10.785 -8.717 1.973 1.00 0.00 O +HETATM32913 H1 HOH B6716 10.021 -9.137 2.367 1.00 0.00 H +HETATM32914 H2 HOH B6716 11.535 -9.163 2.368 1.00 0.00 H +HETATM32915 O HOH B6717 21.933 -2.340 5.505 1.00 0.00 O +HETATM32916 H1 HOH B6717 22.098 -1.652 4.859 1.00 0.00 H +HETATM32917 H2 HOH B6717 22.295 -3.132 5.109 1.00 0.00 H +HETATM32918 O HOH B6718 17.051 -18.772 9.219 1.00 0.00 O +HETATM32919 H1 HOH B6718 17.426 -18.891 10.092 1.00 0.00 H +HETATM32920 H2 HOH B6718 17.801 -18.566 8.661 1.00 0.00 H +HETATM32921 O HOH B6719 10.002 -18.151 9.447 1.00 0.00 O +HETATM32922 H1 HOH B6719 10.673 -17.599 9.850 1.00 0.00 H +HETATM32923 H2 HOH B6719 9.382 -17.532 9.063 1.00 0.00 H +HETATM32924 O HOH B6720 13.430 -3.642 -6.081 1.00 0.00 O +HETATM32925 H1 HOH B6720 13.243 -4.572 -5.956 1.00 0.00 H +HETATM32926 H2 HOH B6720 13.461 -3.281 -5.195 1.00 0.00 H +HETATM32927 O HOH B6721 15.174 -5.341 14.846 1.00 0.00 O +HETATM32928 H1 HOH B6721 15.597 -4.576 14.455 1.00 0.00 H +HETATM32929 H2 HOH B6721 14.688 -4.991 15.593 1.00 0.00 H +HETATM32930 O HOH B6722 7.403 -19.560 15.791 1.00 0.00 O +HETATM32931 H1 HOH B6722 8.203 -19.114 16.069 1.00 0.00 H +HETATM32932 H2 HOH B6722 6.736 -18.873 15.783 1.00 0.00 H +HETATM32933 O HOH B6723 18.359 -7.972 5.813 1.00 0.00 O +HETATM32934 H1 HOH B6723 17.857 -8.762 5.616 1.00 0.00 H +HETATM32935 H2 HOH B6723 18.280 -7.435 5.024 1.00 0.00 H +HETATM32936 O HOH B6724 14.451 -0.907 15.728 1.00 0.00 O +HETATM32937 H1 HOH B6724 14.688 -1.421 16.500 1.00 0.00 H +HETATM32938 H2 HOH B6724 13.856 -0.235 16.060 1.00 0.00 H +HETATM32939 O HOH B6725 16.440 -15.676 11.561 1.00 0.00 O +HETATM32940 H1 HOH B6725 15.541 -15.613 11.884 1.00 0.00 H +HETATM32941 H2 HOH B6725 16.350 -15.722 10.609 1.00 0.00 H +HETATM32942 O HOH B6726 13.787 -8.778 16.372 1.00 0.00 O +HETATM32943 H1 HOH B6726 14.735 -8.648 16.380 1.00 0.00 H +HETATM32944 H2 HOH B6726 13.618 -9.364 17.110 1.00 0.00 H +HETATM32945 O HOH B6727 13.039 -11.939 9.394 1.00 0.00 O +HETATM32946 H1 HOH B6727 12.632 -12.797 9.512 1.00 0.00 H +HETATM32947 H2 HOH B6727 12.526 -11.523 8.701 1.00 0.00 H +HETATM32948 O HOH B6728 11.587 -17.700 16.507 1.00 0.00 O +HETATM32949 H1 HOH B6728 11.031 -17.772 17.282 1.00 0.00 H +HETATM32950 H2 HOH B6728 11.103 -18.158 15.820 1.00 0.00 H +HETATM32951 O HOH B6729 34.562 -20.281 14.223 1.00 0.00 O +HETATM32952 H1 HOH B6729 34.932 -19.537 14.698 1.00 0.00 H +HETATM32953 H2 HOH B6729 35.087 -20.342 13.425 1.00 0.00 H +HETATM32954 O HOH B6730 24.455 -16.655 9.205 1.00 0.00 O +HETATM32955 H1 HOH B6730 24.487 -17.569 9.489 1.00 0.00 H +HETATM32956 H2 HOH B6730 24.965 -16.638 8.395 1.00 0.00 H +HETATM32957 O HOH B6731 18.662 -5.784 -9.904 1.00 0.00 O +HETATM32958 H1 HOH B6731 19.058 -5.509 -10.730 1.00 0.00 H +HETATM32959 H2 HOH B6731 18.230 -6.613 -10.109 1.00 0.00 H +HETATM32960 O HOH B6732 20.286 -18.542 11.183 1.00 0.00 O +HETATM32961 H1 HOH B6732 20.927 -18.635 11.888 1.00 0.00 H +HETATM32962 H2 HOH B6732 19.519 -18.156 11.606 1.00 0.00 H +HETATM32963 O HOH B6733 14.848 -9.354 7.656 1.00 0.00 O +HETATM32964 H1 HOH B6733 13.924 -9.197 7.462 1.00 0.00 H +HETATM32965 H2 HOH B6733 14.856 -9.642 8.569 1.00 0.00 H +HETATM32966 O HOH B6734 13.817 -3.033 10.445 1.00 0.00 O +HETATM32967 H1 HOH B6734 14.697 -3.118 10.811 1.00 0.00 H +HETATM32968 H2 HOH B6734 13.603 -2.105 10.546 1.00 0.00 H +HETATM32969 O HOH B6735 12.839 -12.180 -7.759 1.00 0.00 O +HETATM32970 H1 HOH B6735 12.270 -11.428 -7.594 1.00 0.00 H +HETATM32971 H2 HOH B6735 13.597 -12.037 -7.193 1.00 0.00 H +HETATM32972 O HOH B6736 35.744 -12.021 -1.723 1.00 0.00 O +HETATM32973 H1 HOH B6736 35.821 -12.935 -1.998 1.00 0.00 H +HETATM32974 H2 HOH B6736 34.922 -11.722 -2.111 1.00 0.00 H +HETATM32975 O HOH B6737 26.693 -10.546 -11.131 1.00 0.00 O +HETATM32976 H1 HOH B6737 27.161 -11.169 -10.576 1.00 0.00 H +HETATM32977 H2 HOH B6737 27.173 -10.555 -11.960 1.00 0.00 H +HETATM32978 O HOH B6738 10.523 -1.333 -6.654 1.00 0.00 O +HETATM32979 H1 HOH B6738 10.920 -0.488 -6.441 1.00 0.00 H +HETATM32980 H2 HOH B6738 11.037 -1.660 -7.392 1.00 0.00 H +HETATM32981 O HOH B6739 12.537 -15.616 2.326 1.00 0.00 O +HETATM32982 H1 HOH B6739 12.055 -15.064 1.711 1.00 0.00 H +HETATM32983 H2 HOH B6739 11.910 -15.801 3.025 1.00 0.00 H +HETATM32984 O HOH B6740 20.879 -11.907 12.188 1.00 0.00 O +HETATM32985 H1 HOH B6740 20.165 -12.540 12.259 1.00 0.00 H +HETATM32986 H2 HOH B6740 21.350 -11.982 13.018 1.00 0.00 H +HETATM32987 O HOH B6741 7.245 -10.525 12.061 1.00 0.00 O +HETATM32988 H1 HOH B6741 7.954 -10.649 12.692 1.00 0.00 H +HETATM32989 H2 HOH B6741 7.681 -10.218 11.267 1.00 0.00 H +HETATM32990 O HOH B6742 21.071 -20.025 0.084 1.00 0.00 O +HETATM32991 H1 HOH B6742 21.736 -20.675 0.313 1.00 0.00 H +HETATM32992 H2 HOH B6742 21.216 -19.306 0.698 1.00 0.00 H +HETATM32993 O HOH B6743 29.655 -0.806 8.265 1.00 0.00 O +HETATM32994 H1 HOH B6743 29.913 -1.690 8.527 1.00 0.00 H +HETATM32995 H2 HOH B6743 28.800 -0.674 8.676 1.00 0.00 H +HETATM32996 O HOH B6744 10.743 -16.180 13.728 1.00 0.00 O +HETATM32997 H1 HOH B6744 9.815 -16.045 13.537 1.00 0.00 H +HETATM32998 H2 HOH B6744 10.977 -15.456 14.308 1.00 0.00 H +HETATM32999 O HOH B6745 10.196 -7.425 10.200 1.00 0.00 O +HETATM33000 H1 HOH B6745 10.155 -6.479 10.342 1.00 0.00 H +HETATM33001 H2 HOH B6745 10.512 -7.518 9.301 1.00 0.00 H +HETATM33002 O HOH B6746 27.170 -17.907 11.161 1.00 0.00 O +HETATM33003 H1 HOH B6746 26.823 -18.070 10.284 1.00 0.00 H +HETATM33004 H2 HOH B6746 27.071 -18.742 11.618 1.00 0.00 H +HETATM33005 O HOH B6747 20.944 -8.131 3.189 1.00 0.00 O +HETATM33006 H1 HOH B6747 20.563 -7.373 3.633 1.00 0.00 H +HETATM33007 H2 HOH B6747 21.801 -8.244 3.600 1.00 0.00 H +HETATM33008 O HOH B6748 27.921 -2.375 10.663 1.00 0.00 O +HETATM33009 H1 HOH B6748 27.811 -3.160 11.200 1.00 0.00 H +HETATM33010 H2 HOH B6748 28.344 -1.744 11.244 1.00 0.00 H +HETATM33011 O HOH B6749 15.344 -2.922 -12.501 1.00 0.00 O +HETATM33012 H1 HOH B6749 16.109 -3.297 -12.937 1.00 0.00 H +HETATM33013 H2 HOH B6749 15.706 -2.425 -11.767 1.00 0.00 H +HETATM33014 O HOH B6750 12.839 -8.371 11.249 1.00 0.00 O +HETATM33015 H1 HOH B6750 11.998 -8.050 10.921 1.00 0.00 H +HETATM33016 H2 HOH B6750 13.188 -7.645 11.765 1.00 0.00 H +HETATM33017 O HOH B6751 5.795 -11.378 7.226 1.00 0.00 O +HETATM33018 H1 HOH B6751 5.511 -12.181 7.662 1.00 0.00 H +HETATM33019 H2 HOH B6751 5.609 -10.683 7.857 1.00 0.00 H +HETATM33020 O HOH B6752 16.993 -10.256 5.610 1.00 0.00 O +HETATM33021 H1 HOH B6752 16.379 -10.914 5.285 1.00 0.00 H +HETATM33022 H2 HOH B6752 16.841 -10.231 6.555 1.00 0.00 H +HETATM33023 O HOH B6753 16.405 -10.219 2.210 1.00 0.00 O +HETATM33024 H1 HOH B6753 17.338 -10.026 2.116 1.00 0.00 H +HETATM33025 H2 HOH B6753 16.375 -10.997 2.766 1.00 0.00 H +HETATM33026 O HOH B6754 9.185 -12.995 12.899 1.00 0.00 O +HETATM33027 H1 HOH B6754 9.985 -13.514 12.983 1.00 0.00 H +HETATM33028 H2 HOH B6754 9.039 -12.931 11.955 1.00 0.00 H +HETATM33029 O HOH B6755 25.456 -4.437 -0.058 1.00 0.00 O +HETATM33030 H1 HOH B6755 26.215 -4.485 0.523 1.00 0.00 H +HETATM33031 H2 HOH B6755 24.922 -5.195 0.181 1.00 0.00 H +HETATM33032 O HOH B6756 6.619 -6.006 16.494 1.00 0.00 O +HETATM33033 H1 HOH B6756 7.167 -5.242 16.312 1.00 0.00 H +HETATM33034 H2 HOH B6756 6.577 -6.049 17.449 1.00 0.00 H +HETATM33035 O HOH B6757 16.974 -6.992 15.739 1.00 0.00 O +HETATM33036 H1 HOH B6757 16.334 -6.445 15.284 1.00 0.00 H +HETATM33037 H2 HOH B6757 17.532 -7.339 15.043 1.00 0.00 H +HETATM33038 O HOH B6758 34.061 -18.869 4.627 1.00 0.00 O +HETATM33039 H1 HOH B6758 34.004 -19.793 4.871 1.00 0.00 H +HETATM33040 H2 HOH B6758 34.007 -18.398 5.459 1.00 0.00 H +HETATM33041 O HOH B6759 22.591 -3.572 9.485 1.00 0.00 O +HETATM33042 H1 HOH B6759 22.435 -2.649 9.686 1.00 0.00 H +HETATM33043 H2 HOH B6759 23.491 -3.598 9.161 1.00 0.00 H +HETATM33044 O HOH B6760 32.558 -8.278 -11.284 1.00 0.00 O +HETATM33045 H1 HOH B6760 32.549 -7.703 -10.518 1.00 0.00 H +HETATM33046 H2 HOH B6760 33.262 -8.902 -11.109 1.00 0.00 H +HETATM33047 O HOH B6761 21.462 -16.875 -11.652 1.00 0.00 O +HETATM33048 H1 HOH B6761 22.021 -17.651 -11.690 1.00 0.00 H +HETATM33049 H2 HOH B6761 21.117 -16.784 -12.540 1.00 0.00 H +HETATM33050 O HOH B6762 6.503 -16.768 10.815 1.00 0.00 O +HETATM33051 H1 HOH B6762 6.184 -17.645 10.604 1.00 0.00 H +HETATM33052 H2 HOH B6762 7.266 -16.647 10.249 1.00 0.00 H +HETATM33053 O HOH B6763 19.521 -0.466 4.105 1.00 0.00 O +HETATM33054 H1 HOH B6763 19.448 0.339 3.592 1.00 0.00 H +HETATM33055 H2 HOH B6763 20.333 -0.872 3.800 1.00 0.00 H +HETATM33056 O HOH B6764 16.147 -13.008 2.782 1.00 0.00 O +HETATM33057 H1 HOH B6764 16.172 -13.862 3.214 1.00 0.00 H +HETATM33058 H2 HOH B6764 15.769 -13.186 1.921 1.00 0.00 H +HETATM33059 O HOH B6765 21.539 7.459 7.785 1.00 0.00 O +HETATM33060 H1 HOH B6765 21.089 6.761 7.309 1.00 0.00 H +HETATM33061 H2 HOH B6765 20.926 7.713 8.474 1.00 0.00 H +HETATM33062 O HOH B6766 21.186 -15.997 12.970 1.00 0.00 O +HETATM33063 H1 HOH B6766 20.491 -15.339 12.981 1.00 0.00 H +HETATM33064 H2 HOH B6766 21.419 -16.085 12.046 1.00 0.00 H +HETATM33065 O HOH B6767 23.265 9.888 9.506 1.00 0.00 O +HETATM33066 H1 HOH B6767 23.056 9.188 8.888 1.00 0.00 H +HETATM33067 H2 HOH B6767 22.936 9.571 10.347 1.00 0.00 H +HETATM33068 O HOH B6768 15.006 -12.102 15.112 1.00 0.00 O +HETATM33069 H1 HOH B6768 14.430 -12.009 14.353 1.00 0.00 H +HETATM33070 H2 HOH B6768 15.815 -11.660 14.855 1.00 0.00 H +HETATM33071 O HOH B6769 13.575 -13.089 6.591 1.00 0.00 O +HETATM33072 H1 HOH B6769 13.552 -14.045 6.564 1.00 0.00 H +HETATM33073 H2 HOH B6769 14.415 -12.880 7.001 1.00 0.00 H +HETATM33074 O HOH B6770 24.057 9.210 15.184 1.00 0.00 O +HETATM33075 H1 HOH B6770 23.571 8.392 15.081 1.00 0.00 H +HETATM33076 H2 HOH B6770 24.358 9.198 16.093 1.00 0.00 H +HETATM33077 O HOH B6771 6.750 -14.132 -3.504 1.00 0.00 O +HETATM33078 H1 HOH B6771 6.277 -13.865 -4.292 1.00 0.00 H +HETATM33079 H2 HOH B6771 7.549 -13.605 -3.513 1.00 0.00 H +HETATM33080 O HOH B6772 8.303 -1.403 -2.169 1.00 0.00 O +HETATM33081 H1 HOH B6772 8.812 -0.856 -1.571 1.00 0.00 H +HETATM33082 H2 HOH B6772 8.683 -1.233 -3.031 1.00 0.00 H +HETATM33083 O HOH B6773 19.595 -4.654 -7.354 1.00 0.00 O +HETATM33084 H1 HOH B6773 19.746 -5.592 -7.468 1.00 0.00 H +HETATM33085 H2 HOH B6773 19.011 -4.416 -8.074 1.00 0.00 H +HETATM33086 O HOH B6774 7.796 -15.509 -1.055 1.00 0.00 O +HETATM33087 H1 HOH B6774 7.320 -15.168 -1.812 1.00 0.00 H +HETATM33088 H2 HOH B6774 7.472 -14.995 -0.316 1.00 0.00 H +HETATM33089 O HOH B6775 17.356 0.202 8.126 1.00 0.00 O +HETATM33090 H1 HOH B6775 17.249 -0.671 7.749 1.00 0.00 H +HETATM33091 H2 HOH B6775 17.970 0.077 8.851 1.00 0.00 H +HETATM33092 O HOH B6776 19.488 -13.447 -10.675 1.00 0.00 O +HETATM33093 H1 HOH B6776 18.696 -12.984 -10.951 1.00 0.00 H +HETATM33094 H2 HOH B6776 19.179 -14.092 -10.039 1.00 0.00 H +HETATM33095 O HOH B6777 18.719 -15.060 -8.481 1.00 0.00 O +HETATM33096 H1 HOH B6777 19.311 -15.069 -7.729 1.00 0.00 H +HETATM33097 H2 HOH B6777 18.026 -15.678 -8.248 1.00 0.00 H +HETATM33098 O HOH B6778 5.666 1.292 -8.446 1.00 0.00 O +HETATM33099 H1 HOH B6778 6.559 0.969 -8.562 1.00 0.00 H +HETATM33100 H2 HOH B6778 5.118 0.651 -8.900 1.00 0.00 H +HETATM33101 O HOH B6779 23.236 1.286 8.305 1.00 0.00 O +HETATM33102 H1 HOH B6779 22.741 2.013 8.683 1.00 0.00 H +HETATM33103 H2 HOH B6779 22.833 0.502 8.678 1.00 0.00 H +HETATM33104 O HOH B6780 35.637 1.756 16.711 1.00 0.00 O +HETATM33105 H1 HOH B6780 34.942 1.834 17.365 1.00 0.00 H +HETATM33106 H2 HOH B6780 35.572 0.855 16.397 1.00 0.00 H +HETATM33107 O HOH B6781 7.938 -1.399 -7.621 1.00 0.00 O +HETATM33108 H1 HOH B6781 7.291 -1.560 -6.933 1.00 0.00 H +HETATM33109 H2 HOH B6781 8.783 -1.534 -7.192 1.00 0.00 H +HETATM33110 O HOH B6782 12.124 -1.282 -10.765 1.00 0.00 O +HETATM33111 H1 HOH B6782 11.532 -0.667 -11.198 1.00 0.00 H +HETATM33112 H2 HOH B6782 11.625 -2.097 -10.710 1.00 0.00 H +HETATM33113 O HOH B6783 22.065 -1.119 8.098 1.00 0.00 O +HETATM33114 H1 HOH B6783 22.132 -1.830 7.461 1.00 0.00 H +HETATM33115 H2 HOH B6783 21.322 -0.596 7.797 1.00 0.00 H +HETATM33116 O HOH B6784 14.795 -14.748 -7.397 1.00 0.00 O +HETATM33117 H1 HOH B6784 14.479 -14.515 -8.270 1.00 0.00 H +HETATM33118 H2 HOH B6784 15.047 -15.668 -7.470 1.00 0.00 H +HETATM33119 O HOH B6785 9.901 -0.039 -0.576 1.00 0.00 O +HETATM33120 H1 HOH B6785 9.472 0.770 -0.299 1.00 0.00 H +HETATM33121 H2 HOH B6785 10.662 -0.116 -0.000 1.00 0.00 H +HETATM33122 O HOH B6786 8.875 -4.702 -9.935 1.00 0.00 O +HETATM33123 H1 HOH B6786 9.264 -4.044 -10.511 1.00 0.00 H +HETATM33124 H2 HOH B6786 9.428 -4.694 -9.154 1.00 0.00 H +HETATM33125 O HOH B6787 9.807 -2.405 -4.216 1.00 0.00 O +HETATM33126 H1 HOH B6787 9.859 -2.024 -5.092 1.00 0.00 H +HETATM33127 H2 HOH B6787 9.220 -3.154 -4.314 1.00 0.00 H +HETATM33128 O HOH B6788 15.792 -5.850 4.788 1.00 0.00 O +HETATM33129 H1 HOH B6788 15.334 -6.687 4.708 1.00 0.00 H +HETATM33130 H2 HOH B6788 16.565 -5.945 4.232 1.00 0.00 H +HETATM33131 O HOH B6789 6.409 -2.408 -10.075 1.00 0.00 O +HETATM33132 H1 HOH B6789 7.003 -2.353 -9.326 1.00 0.00 H +HETATM33133 H2 HOH B6789 6.934 -2.117 -10.820 1.00 0.00 H +HETATM33134 O HOH B6790 18.484 -18.134 -3.537 1.00 0.00 O +HETATM33135 H1 HOH B6790 19.262 -18.630 -3.281 1.00 0.00 H +HETATM33136 H2 HOH B6790 18.267 -17.612 -2.765 1.00 0.00 H +HETATM33137 O HOH B6791 6.243 -5.443 -10.712 1.00 0.00 O +HETATM33138 H1 HOH B6791 5.614 -4.732 -10.593 1.00 0.00 H +HETATM33139 H2 HOH B6791 7.094 -5.043 -10.535 1.00 0.00 H +HETATM33140 O HOH B6792 13.306 -4.549 5.082 1.00 0.00 O +HETATM33141 H1 HOH B6792 13.009 -4.580 5.991 1.00 0.00 H +HETATM33142 H2 HOH B6792 14.083 -5.108 5.063 1.00 0.00 H +HETATM33143 O HOH B6793 25.714 -17.154 -11.727 1.00 0.00 O +HETATM33144 H1 HOH B6793 26.061 -17.838 -12.300 1.00 0.00 H +HETATM33145 H2 HOH B6793 24.853 -17.478 -11.462 1.00 0.00 H +HETATM33146 O HOH B6794 33.805 -17.764 7.006 1.00 0.00 O +HETATM33147 H1 HOH B6794 33.003 -17.977 7.484 1.00 0.00 H +HETATM33148 H2 HOH B6794 34.057 -16.900 7.331 1.00 0.00 H +HETATM33149 O HOH B6795 6.620 -20.191 12.592 1.00 0.00 O +HETATM33150 H1 HOH B6795 7.405 -20.120 12.049 1.00 0.00 H +HETATM33151 H2 HOH B6795 6.870 -19.797 13.428 1.00 0.00 H +HETATM33152 O HOH B6796 6.410 -3.499 2.772 1.00 0.00 O +HETATM33153 H1 HOH B6796 5.806 -3.933 3.375 1.00 0.00 H +HETATM33154 H2 HOH B6796 5.935 -2.724 2.473 1.00 0.00 H +HETATM33155 O HOH B6797 16.061 -18.742 2.577 1.00 0.00 O +HETATM33156 H1 HOH B6797 16.227 -18.714 3.520 1.00 0.00 H +HETATM33157 H2 HOH B6797 16.336 -17.882 2.260 1.00 0.00 H +HETATM33158 O HOH B6798 16.937 -0.966 12.195 1.00 0.00 O +HETATM33159 H1 HOH B6798 17.668 -0.855 11.587 1.00 0.00 H +HETATM33160 H2 HOH B6798 17.108 -0.334 12.893 1.00 0.00 H +HETATM33161 O HOH B6799 31.966 -11.665 1.562 1.00 0.00 O +HETATM33162 H1 HOH B6799 31.560 -10.798 1.582 1.00 0.00 H +HETATM33163 H2 HOH B6799 31.228 -12.275 1.555 1.00 0.00 H +HETATM33164 O HOH B6800 8.734 1.760 -4.965 1.00 0.00 O +HETATM33165 H1 HOH B6800 9.047 2.517 -4.469 1.00 0.00 H +HETATM33166 H2 HOH B6800 7.780 1.837 -4.944 1.00 0.00 H +HETATM33167 O HOH B6801 21.065 3.068 6.864 1.00 0.00 O +HETATM33168 H1 HOH B6801 21.634 2.926 6.108 1.00 0.00 H +HETATM33169 H2 HOH B6801 20.629 2.227 6.998 1.00 0.00 H +HETATM33170 O HOH B6802 18.112 5.834 16.089 1.00 0.00 O +HETATM33171 H1 HOH B6802 17.787 5.790 16.988 1.00 0.00 H +HETATM33172 H2 HOH B6802 17.329 5.976 15.557 1.00 0.00 H +HETATM33173 O HOH B6803 16.494 -1.714 -10.381 1.00 0.00 O +HETATM33174 H1 HOH B6803 16.300 -0.782 -10.276 1.00 0.00 H +HETATM33175 H2 HOH B6803 17.190 -1.887 -9.746 1.00 0.00 H +HETATM33176 O HOH B6804 19.272 -19.743 -11.298 1.00 0.00 O +HETATM33177 H1 HOH B6804 18.491 -19.966 -11.804 1.00 0.00 H +HETATM33178 H2 HOH B6804 19.277 -18.786 -11.272 1.00 0.00 H +HETATM33179 O HOH B6805 8.802 -19.603 -8.571 1.00 0.00 O +HETATM33180 H1 HOH B6805 9.757 -19.536 -8.577 1.00 0.00 H +HETATM33181 H2 HOH B6805 8.506 -18.778 -8.187 1.00 0.00 H +HETATM33182 O HOH B6806 15.434 -4.310 8.649 1.00 0.00 O +HETATM33183 H1 HOH B6806 14.524 -4.035 8.757 1.00 0.00 H +HETATM33184 H2 HOH B6806 15.377 -5.219 8.355 1.00 0.00 H +HETATM33185 O HOH B6807 13.869 -0.461 12.118 1.00 0.00 O +HETATM33186 H1 HOH B6807 13.676 -1.001 12.885 1.00 0.00 H +HETATM33187 H2 HOH B6807 14.824 -0.462 12.058 1.00 0.00 H +HETATM33188 O HOH B6808 18.579 -18.881 -0.610 1.00 0.00 O +HETATM33189 H1 HOH B6808 19.202 -19.581 -0.413 1.00 0.00 H +HETATM33190 H2 HOH B6808 17.735 -19.222 -0.315 1.00 0.00 H +HETATM33191 O HOH B6809 34.447 8.777 6.403 1.00 0.00 O +HETATM33192 H1 HOH B6809 34.978 8.612 7.182 1.00 0.00 H +HETATM33193 H2 HOH B6809 33.545 8.653 6.697 1.00 0.00 H +HETATM33194 O HOH B6810 12.828 -18.001 6.652 1.00 0.00 O +HETATM33195 H1 HOH B6810 13.380 -18.767 6.495 1.00 0.00 H +HETATM33196 H2 HOH B6810 12.077 -18.342 7.139 1.00 0.00 H +HETATM33197 O HOH B6811 22.294 -7.903 -11.948 1.00 0.00 O +HETATM33198 H1 HOH B6811 21.772 -7.148 -12.221 1.00 0.00 H +HETATM33199 H2 HOH B6811 21.860 -8.221 -11.156 1.00 0.00 H +HETATM33200 O HOH B6812 17.072 -4.322 10.799 1.00 0.00 O +HETATM33201 H1 HOH B6812 17.716 -3.797 10.323 1.00 0.00 H +HETATM33202 H2 HOH B6812 16.414 -4.548 10.142 1.00 0.00 H +HETATM33203 O HOH B6813 20.129 -7.334 -7.273 1.00 0.00 O +HETATM33204 H1 HOH B6813 20.001 -7.512 -6.341 1.00 0.00 H +HETATM33205 H2 HOH B6813 19.246 -7.345 -7.643 1.00 0.00 H +HETATM33206 O HOH B6814 24.654 -5.488 -7.539 1.00 0.00 O +HETATM33207 H1 HOH B6814 24.807 -4.645 -7.113 1.00 0.00 H +HETATM33208 H2 HOH B6814 24.450 -6.086 -6.820 1.00 0.00 H +HETATM33209 O HOH B6815 32.981 -19.876 -0.312 1.00 0.00 O +HETATM33210 H1 HOH B6815 33.138 -20.513 0.385 1.00 0.00 H +HETATM33211 H2 HOH B6815 33.565 -19.146 -0.106 1.00 0.00 H +HETATM33212 O HOH B6816 30.848 -5.320 -11.792 1.00 0.00 O +HETATM33213 H1 HOH B6816 30.946 -6.100 -12.339 1.00 0.00 H +HETATM33214 H2 HOH B6816 30.065 -4.885 -12.133 1.00 0.00 H +HETATM33215 O HOH B6817 13.986 -16.008 -11.285 1.00 0.00 O +HETATM33216 H1 HOH B6817 14.077 -15.365 -10.582 1.00 0.00 H +HETATM33217 H2 HOH B6817 13.165 -16.462 -11.091 1.00 0.00 H +HETATM33218 O HOH B6818 23.016 2.178 14.281 1.00 0.00 O +HETATM33219 H1 HOH B6818 23.267 2.687 15.052 1.00 0.00 H +HETATM33220 H2 HOH B6818 23.749 2.285 13.674 1.00 0.00 H +HETATM33221 O HOH B6819 7.140 -1.126 0.461 1.00 0.00 O +HETATM33222 H1 HOH B6819 6.450 -0.741 -0.079 1.00 0.00 H +HETATM33223 H2 HOH B6819 7.633 -1.683 -0.142 1.00 0.00 H +HETATM33224 O HOH B6820 9.069 -14.005 -11.240 1.00 0.00 O +HETATM33225 H1 HOH B6820 9.631 -13.338 -11.635 1.00 0.00 H +HETATM33226 H2 HOH B6820 9.604 -14.387 -10.544 1.00 0.00 H +HETATM33227 O HOH B6821 23.887 -7.588 -5.709 1.00 0.00 O +HETATM33228 H1 HOH B6821 23.335 -8.216 -6.175 1.00 0.00 H +HETATM33229 H2 HOH B6821 23.287 -7.136 -5.116 1.00 0.00 H +HETATM33230 O HOH B6822 5.765 -16.627 -7.308 1.00 0.00 O +HETATM33231 H1 HOH B6822 5.620 -17.541 -7.550 1.00 0.00 H +HETATM33232 H2 HOH B6822 5.701 -16.619 -6.353 1.00 0.00 H +HETATM33233 O HOH B6823 20.968 0.667 14.989 1.00 0.00 O +HETATM33234 H1 HOH B6823 20.336 1.343 14.747 1.00 0.00 H +HETATM33235 H2 HOH B6823 21.808 0.998 14.669 1.00 0.00 H +HETATM33236 O HOH B6824 25.532 -19.895 13.170 1.00 0.00 O +HETATM33237 H1 HOH B6824 24.935 -20.133 13.879 1.00 0.00 H +HETATM33238 H2 HOH B6824 25.924 -19.069 13.453 1.00 0.00 H +HETATM33239 O HOH B6825 32.004 2.962 9.002 1.00 0.00 O +HETATM33240 H1 HOH B6825 31.535 3.655 8.538 1.00 0.00 H +HETATM33241 H2 HOH B6825 32.870 2.944 8.595 1.00 0.00 H +HETATM33242 O HOH B6826 14.324 -15.250 13.074 1.00 0.00 O +HETATM33243 H1 HOH B6826 14.194 -15.351 14.017 1.00 0.00 H +HETATM33244 H2 HOH B6826 13.595 -14.699 12.788 1.00 0.00 H +HETATM33245 O HOH B6827 10.683 -19.186 14.472 1.00 0.00 O +HETATM33246 H1 HOH B6827 10.865 -18.377 13.995 1.00 0.00 H +HETATM33247 H2 HOH B6827 10.552 -19.843 13.788 1.00 0.00 H +HETATM33248 O HOH B6828 21.884 3.263 9.313 1.00 0.00 O +HETATM33249 H1 HOH B6828 21.533 3.367 8.429 1.00 0.00 H +HETATM33250 H2 HOH B6828 21.124 3.370 9.887 1.00 0.00 H +HETATM33251 O HOH B6829 12.623 -4.191 7.589 1.00 0.00 O +HETATM33252 H1 HOH B6829 12.049 -4.449 8.311 1.00 0.00 H +HETATM33253 H2 HOH B6829 12.622 -3.234 7.613 1.00 0.00 H +HETATM33254 O HOH B6830 19.770 3.973 10.939 1.00 0.00 O +HETATM33255 H1 HOH B6830 19.259 3.192 11.149 1.00 0.00 H +HETATM33256 H2 HOH B6830 19.210 4.474 10.346 1.00 0.00 H +HETATM33257 O HOH B6831 19.166 -3.189 9.201 1.00 0.00 O +HETATM33258 H1 HOH B6831 19.729 -3.799 9.678 1.00 0.00 H +HETATM33259 H2 HOH B6831 19.057 -3.588 8.338 1.00 0.00 H +HETATM33260 O HOH B6832 19.111 -0.706 10.379 1.00 0.00 O +HETATM33261 H1 HOH B6832 19.230 -1.515 9.881 1.00 0.00 H +HETATM33262 H2 HOH B6832 19.824 -0.709 11.017 1.00 0.00 H +HETATM33263 O HOH B6833 11.146 0.678 -12.511 1.00 0.00 O +HETATM33264 H1 HOH B6833 10.241 0.717 -12.821 1.00 0.00 H +HETATM33265 H2 HOH B6833 11.497 1.551 -12.685 1.00 0.00 H +HETATM33266 O HOH B6834 28.969 5.182 13.124 1.00 0.00 O +HETATM33267 H1 HOH B6834 29.502 5.599 12.446 1.00 0.00 H +HETATM33268 H2 HOH B6834 28.272 5.813 13.302 1.00 0.00 H +HETATM33269 O HOH B6835 26.728 7.011 13.133 1.00 0.00 O +HETATM33270 H1 HOH B6835 26.380 7.153 12.253 1.00 0.00 H +HETATM33271 H2 HOH B6835 26.978 7.884 13.436 1.00 0.00 H +HETATM33272 O HOH B6836 20.326 5.598 6.498 1.00 0.00 O +HETATM33273 H1 HOH B6836 20.456 5.608 5.549 1.00 0.00 H +HETATM33274 H2 HOH B6836 20.265 4.670 6.722 1.00 0.00 H +HETATM33275 O HOH B6837 14.088 -17.632 11.784 1.00 0.00 O +HETATM33276 H1 HOH B6837 13.720 -18.374 12.263 1.00 0.00 H +HETATM33277 H2 HOH B6837 14.097 -16.917 12.420 1.00 0.00 H +HETATM33278 O HOH B6838 30.149 -3.185 9.244 1.00 0.00 O +HETATM33279 H1 HOH B6838 30.749 -3.879 9.517 1.00 0.00 H +HETATM33280 H2 HOH B6838 29.321 -3.399 9.673 1.00 0.00 H +HETATM33281 O HOH B6839 17.326 -0.107 16.628 1.00 0.00 O +HETATM33282 H1 HOH B6839 16.438 -0.287 16.319 1.00 0.00 H +HETATM33283 H2 HOH B6839 17.637 -0.945 16.968 1.00 0.00 H +HETATM33284 O HOH B6840 13.429 -2.579 13.821 1.00 0.00 O +HETATM33285 H1 HOH B6840 13.579 -2.093 14.632 1.00 0.00 H +HETATM33286 H2 HOH B6840 14.299 -2.873 13.552 1.00 0.00 H +HETATM33287 O HOH B6841 20.322 7.415 16.309 1.00 0.00 O +HETATM33288 H1 HOH B6841 19.424 7.175 16.536 1.00 0.00 H +HETATM33289 H2 HOH B6841 20.231 8.007 15.562 1.00 0.00 H +HETATM33290 O HOH B6842 20.230 8.618 10.365 1.00 0.00 O +HETATM33291 H1 HOH B6842 20.777 8.177 11.016 1.00 0.00 H +HETATM33292 H2 HOH B6842 20.277 9.544 10.600 1.00 0.00 H +HETATM33293 O HOH B6843 22.864 5.654 11.085 1.00 0.00 O +HETATM33294 H1 HOH B6843 23.620 5.571 10.504 1.00 0.00 H +HETATM33295 H2 HOH B6843 22.272 4.954 10.810 1.00 0.00 H +HETATM33296 O HOH B6844 32.399 -16.521 9.582 1.00 0.00 O +HETATM33297 H1 HOH B6844 32.401 -17.349 10.062 1.00 0.00 H +HETATM33298 H2 HOH B6844 32.983 -15.952 10.082 1.00 0.00 H +HETATM33299 O HOH B6845 11.114 -3.158 12.314 1.00 0.00 O +HETATM33300 H1 HOH B6845 11.005 -4.065 12.602 1.00 0.00 H +HETATM33301 H2 HOH B6845 11.972 -2.901 12.652 1.00 0.00 H +HETATM33302 O HOH B6846 15.547 -16.632 8.679 1.00 0.00 O +HETATM33303 H1 HOH B6846 14.743 -16.725 9.190 1.00 0.00 H +HETATM33304 H2 HOH B6846 16.137 -17.296 9.035 1.00 0.00 H +HETATM33305 O HOH B6847 14.112 -7.529 -0.370 1.00 0.00 O +HETATM33306 H1 HOH B6847 14.386 -6.975 -1.100 1.00 0.00 H +HETATM33307 H2 HOH B6847 14.877 -8.073 -0.181 1.00 0.00 H +HETATM33308 O HOH B6848 16.473 -17.995 14.984 1.00 0.00 O +HETATM33309 H1 HOH B6848 15.593 -18.194 14.664 1.00 0.00 H +HETATM33310 H2 HOH B6848 16.349 -17.776 15.907 1.00 0.00 H +HETATM33311 O HOH B6849 17.789 0.908 14.027 1.00 0.00 O +HETATM33312 H1 HOH B6849 16.982 1.403 13.883 1.00 0.00 H +HETATM33313 H2 HOH B6849 18.067 1.154 14.909 1.00 0.00 H +HETATM33314 O HOH B6850 21.507 -18.082 8.554 1.00 0.00 O +HETATM33315 H1 HOH B6850 21.143 -18.230 9.427 1.00 0.00 H +HETATM33316 H2 HOH B6850 22.411 -18.390 8.616 1.00 0.00 H +HETATM33317 O HOH B6851 24.969 -0.787 7.192 1.00 0.00 O +HETATM33318 H1 HOH B6851 24.657 -1.074 6.334 1.00 0.00 H +HETATM33319 H2 HOH B6851 24.172 -0.598 7.687 1.00 0.00 H +HETATM33320 O HOH B6852 20.163 -16.829 15.592 1.00 0.00 O +HETATM33321 H1 HOH B6852 19.800 -17.698 15.416 1.00 0.00 H +HETATM33322 H2 HOH B6852 20.682 -16.625 14.814 1.00 0.00 H +HETATM33323 O HOH B6853 22.730 -4.461 12.762 1.00 0.00 O +HETATM33324 H1 HOH B6853 23.403 -3.781 12.720 1.00 0.00 H +HETATM33325 H2 HOH B6853 21.922 -3.987 12.957 1.00 0.00 H +HETATM33326 O HOH B6854 18.693 -18.632 6.855 1.00 0.00 O +HETATM33327 H1 HOH B6854 19.593 -18.582 7.178 1.00 0.00 H +HETATM33328 H2 HOH B6854 18.568 -19.555 6.635 1.00 0.00 H +HETATM33329 O HOH B6855 13.881 -18.919 14.998 1.00 0.00 O +HETATM33330 H1 HOH B6855 13.224 -18.778 15.680 1.00 0.00 H +HETATM33331 H2 HOH B6855 13.817 -19.853 14.794 1.00 0.00 H +HETATM33332 O HOH B6856 24.115 -12.158 -11.538 1.00 0.00 O +HETATM33333 H1 HOH B6856 24.828 -11.804 -11.007 1.00 0.00 H +HETATM33334 H2 HOH B6856 23.679 -11.386 -11.900 1.00 0.00 H +HETATM33335 O HOH B6857 20.760 -2.925 13.251 1.00 0.00 O +HETATM33336 H1 HOH B6857 20.869 -2.494 14.099 1.00 0.00 H +HETATM33337 H2 HOH B6857 20.173 -3.659 13.429 1.00 0.00 H +HETATM33338 O HOH B6858 30.722 -17.173 12.259 1.00 0.00 O +HETATM33339 H1 HOH B6858 30.388 -17.492 11.421 1.00 0.00 H +HETATM33340 H2 HOH B6858 31.265 -17.889 12.589 1.00 0.00 H +HETATM33341 O HOH B6859 14.714 -19.010 -11.970 1.00 0.00 O +HETATM33342 H1 HOH B6859 14.030 -19.680 -11.994 1.00 0.00 H +HETATM33343 H2 HOH B6859 14.301 -18.232 -12.343 1.00 0.00 H +HETATM33344 O HOH B6860 18.461 -3.325 0.720 1.00 0.00 O +HETATM33345 H1 HOH B6860 18.093 -4.205 0.792 1.00 0.00 H +HETATM33346 H2 HOH B6860 17.822 -2.840 0.197 1.00 0.00 H +HETATM33347 O HOH B6861 18.750 -4.951 13.214 1.00 0.00 O +HETATM33348 H1 HOH B6861 18.628 -5.900 13.191 1.00 0.00 H +HETATM33349 H2 HOH B6861 18.831 -4.698 12.294 1.00 0.00 H +HETATM33350 O HOH B6862 11.130 -20.010 7.752 1.00 0.00 O +HETATM33351 H1 HOH B6862 10.780 -19.383 8.385 1.00 0.00 H +HETATM33352 H2 HOH B6862 10.992 -20.865 8.161 1.00 0.00 H +HETATM33353 O HOH B6863 20.299 -12.390 -7.790 1.00 0.00 O +HETATM33354 H1 HOH B6863 20.991 -12.511 -8.440 1.00 0.00 H +HETATM33355 H2 HOH B6863 20.028 -13.279 -7.561 1.00 0.00 H +HETATM33356 O HOH B6864 17.871 -13.840 -5.268 1.00 0.00 O +HETATM33357 H1 HOH B6864 18.692 -14.267 -5.511 1.00 0.00 H +HETATM33358 H2 HOH B6864 17.205 -14.284 -5.793 1.00 0.00 H +HETATM33359 O HOH B6865 16.402 -13.975 16.821 1.00 0.00 O +HETATM33360 H1 HOH B6865 16.749 -13.297 17.400 1.00 0.00 H +HETATM33361 H2 HOH B6865 15.782 -13.514 16.255 1.00 0.00 H +HETATM33362 O HOH B6866 25.005 -12.640 -0.353 1.00 0.00 O +HETATM33363 H1 HOH B6866 25.192 -12.207 -1.186 1.00 0.00 H +HETATM33364 H2 HOH B6866 24.608 -11.958 0.189 1.00 0.00 H +HETATM33365 O HOH B6867 35.567 -7.253 7.012 1.00 0.00 O +HETATM33366 H1 HOH B6867 34.869 -6.637 6.788 1.00 0.00 H +HETATM33367 H2 HOH B6867 35.177 -8.116 6.873 1.00 0.00 H +HETATM33368 O HOH B6868 29.065 -12.086 1.455 1.00 0.00 O +HETATM33369 H1 HOH B6868 28.691 -11.718 0.654 1.00 0.00 H +HETATM33370 H2 HOH B6868 28.699 -12.969 1.507 1.00 0.00 H +HETATM33371 O HOH B6869 33.107 -16.192 -2.492 1.00 0.00 O +HETATM33372 H1 HOH B6869 32.965 -15.892 -3.389 1.00 0.00 H +HETATM33373 H2 HOH B6869 33.342 -17.116 -2.581 1.00 0.00 H +HETATM33374 O HOH B6870 29.470 -12.275 -2.012 1.00 0.00 O +HETATM33375 H1 HOH B6870 28.893 -11.701 -2.515 1.00 0.00 H +HETATM33376 H2 HOH B6870 30.131 -12.562 -2.642 1.00 0.00 H +HETATM33377 O HOH B6871 29.768 -18.836 -2.203 1.00 0.00 O +HETATM33378 H1 HOH B6871 28.852 -18.717 -1.953 1.00 0.00 H +HETATM33379 H2 HOH B6871 29.738 -19.444 -2.941 1.00 0.00 H +HETATM33380 O HOH B6872 28.453 1.660 16.757 1.00 0.00 O +HETATM33381 H1 HOH B6872 28.738 0.975 17.363 1.00 0.00 H +HETATM33382 H2 HOH B6872 29.026 1.560 15.997 1.00 0.00 H +HETATM33383 O HOH B6873 5.689 -13.458 4.438 1.00 0.00 O +HETATM33384 H1 HOH B6873 6.407 -12.854 4.627 1.00 0.00 H +HETATM33385 H2 HOH B6873 5.346 -13.165 3.594 1.00 0.00 H +HETATM33386 O HOH B6874 25.016 -8.162 -11.437 1.00 0.00 O +HETATM33387 H1 HOH B6874 24.073 -8.067 -11.572 1.00 0.00 H +HETATM33388 H2 HOH B6874 25.189 -9.089 -11.604 1.00 0.00 H +HETATM33389 O HOH B6875 24.251 -15.296 -0.637 1.00 0.00 O +HETATM33390 H1 HOH B6875 24.821 -15.703 -1.290 1.00 0.00 H +HETATM33391 H2 HOH B6875 24.625 -14.425 -0.501 1.00 0.00 H +HETATM33392 O HOH B6876 33.389 -17.401 -9.196 1.00 0.00 O +HETATM33393 H1 HOH B6876 33.844 -18.168 -9.544 1.00 0.00 H +HETATM33394 H2 HOH B6876 32.669 -17.251 -9.808 1.00 0.00 H +HETATM33395 O HOH B6877 21.498 -13.169 -12.485 1.00 0.00 O +HETATM33396 H1 HOH B6877 20.831 -13.334 -11.818 1.00 0.00 H +HETATM33397 H2 HOH B6877 22.085 -12.529 -12.084 1.00 0.00 H +HETATM33398 O HOH B6878 25.162 -2.946 13.501 1.00 0.00 O +HETATM33399 H1 HOH B6878 25.920 -3.313 13.046 1.00 0.00 H +HETATM33400 H2 HOH B6878 25.166 -3.374 14.357 1.00 0.00 H +HETATM33401 O HOH B6879 31.568 -14.750 1.623 1.00 0.00 O +HETATM33402 H1 HOH B6879 31.787 -14.347 0.783 1.00 0.00 H +HETATM33403 H2 HOH B6879 31.391 -15.666 1.411 1.00 0.00 H +HETATM33404 O HOH B6880 31.079 -13.216 -7.646 1.00 0.00 O +HETATM33405 H1 HOH B6880 30.514 -13.979 -7.767 1.00 0.00 H +HETATM33406 H2 HOH B6880 31.392 -13.007 -8.527 1.00 0.00 H +HETATM33407 O HOH B6881 20.426 -8.927 7.350 1.00 0.00 O +HETATM33408 H1 HOH B6881 19.749 -8.454 6.866 1.00 0.00 H +HETATM33409 H2 HOH B6881 21.006 -8.241 7.683 1.00 0.00 H +HETATM33410 O HOH B6882 22.336 -13.180 -9.259 1.00 0.00 O +HETATM33411 H1 HOH B6882 22.825 -12.671 -9.906 1.00 0.00 H +HETATM33412 H2 HOH B6882 22.413 -14.086 -9.559 1.00 0.00 H +HETATM33413 O HOH B6883 11.244 -16.270 4.817 1.00 0.00 O +HETATM33414 H1 HOH B6883 11.758 -16.771 5.449 1.00 0.00 H +HETATM33415 H2 HOH B6883 10.738 -16.930 4.342 1.00 0.00 H +HETATM33416 O HOH B6884 30.925 -14.569 6.594 1.00 0.00 O +HETATM33417 H1 HOH B6884 31.800 -14.904 6.398 1.00 0.00 H +HETATM33418 H2 HOH B6884 30.550 -14.362 5.738 1.00 0.00 H +HETATM33419 O HOH B6885 16.136 -13.051 7.769 1.00 0.00 O +HETATM33420 H1 HOH B6885 16.976 -13.393 7.461 1.00 0.00 H +HETATM33421 H2 HOH B6885 16.257 -12.931 8.711 1.00 0.00 H +HETATM33422 O HOH B6886 11.059 -11.261 0.201 1.00 0.00 O +HETATM33423 H1 HOH B6886 10.173 -11.342 0.553 1.00 0.00 H +HETATM33424 H2 HOH B6886 11.035 -10.463 -0.328 1.00 0.00 H +HETATM33425 O HOH B6887 35.161 -19.486 -9.769 1.00 0.00 O +HETATM33426 H1 HOH B6887 35.824 -19.423 -10.456 1.00 0.00 H +HETATM33427 H2 HOH B6887 34.771 -20.352 -9.891 1.00 0.00 H +HETATM33428 O HOH B6888 24.749 -8.865 0.691 1.00 0.00 O +HETATM33429 H1 HOH B6888 24.359 -8.787 -0.180 1.00 0.00 H +HETATM33430 H2 HOH B6888 24.391 -8.126 1.182 1.00 0.00 H +HETATM33431 O HOH B6889 29.079 -3.572 4.775 1.00 0.00 O +HETATM33432 H1 HOH B6889 28.638 -2.940 4.207 1.00 0.00 H +HETATM33433 H2 HOH B6889 28.471 -3.706 5.502 1.00 0.00 H +HETATM33434 O HOH B6890 6.187 -16.749 -11.039 1.00 0.00 O +HETATM33435 H1 HOH B6890 6.532 -16.244 -11.775 1.00 0.00 H +HETATM33436 H2 HOH B6890 5.248 -16.816 -11.213 1.00 0.00 H +HETATM33437 O HOH B6891 25.457 -8.024 -8.305 1.00 0.00 O +HETATM33438 H1 HOH B6891 25.916 -7.864 -7.481 1.00 0.00 H +HETATM33439 H2 HOH B6891 25.183 -7.156 -8.600 1.00 0.00 H +HETATM33440 O HOH B6892 23.645 -13.179 14.074 1.00 0.00 O +HETATM33441 H1 HOH B6892 22.954 -13.625 14.563 1.00 0.00 H +HETATM33442 H2 HOH B6892 23.728 -13.681 13.263 1.00 0.00 H +HETATM33443 O HOH B6893 31.189 -9.054 2.330 1.00 0.00 O +HETATM33444 H1 HOH B6893 30.747 -9.589 2.989 1.00 0.00 H +HETATM33445 H2 HOH B6893 30.487 -8.544 1.925 1.00 0.00 H +HETATM33446 O HOH B6894 7.324 -5.623 -7.491 1.00 0.00 O +HETATM33447 H1 HOH B6894 6.702 -5.673 -8.218 1.00 0.00 H +HETATM33448 H2 HOH B6894 7.390 -6.522 -7.170 1.00 0.00 H +HETATM33449 O HOH B6895 32.371 -16.572 4.717 1.00 0.00 O +HETATM33450 H1 HOH B6895 32.094 -16.103 3.930 1.00 0.00 H +HETATM33451 H2 HOH B6895 31.675 -17.209 4.875 1.00 0.00 H +HETATM33452 O HOH B6896 27.254 -0.699 -11.942 1.00 0.00 O +HETATM33453 H1 HOH B6896 28.032 -1.103 -11.559 1.00 0.00 H +HETATM33454 H2 HOH B6896 27.014 -0.007 -11.326 1.00 0.00 H +HETATM33455 O HOH B6897 25.524 -12.403 16.089 1.00 0.00 O +HETATM33456 H1 HOH B6897 25.084 -12.668 15.281 1.00 0.00 H +HETATM33457 H2 HOH B6897 24.902 -12.617 16.783 1.00 0.00 H +HETATM33458 O HOH B6898 26.895 -19.430 -4.562 1.00 0.00 O +HETATM33459 H1 HOH B6898 27.028 -19.086 -3.679 1.00 0.00 H +HETATM33460 H2 HOH B6898 26.220 -20.101 -4.458 1.00 0.00 H +HETATM33461 O HOH B6899 29.812 -15.756 16.130 1.00 0.00 O +HETATM33462 H1 HOH B6899 29.548 -15.164 15.426 1.00 0.00 H +HETATM33463 H2 HOH B6899 29.063 -15.768 16.727 1.00 0.00 H +HETATM33464 O HOH B6900 32.649 -19.571 10.211 1.00 0.00 O +HETATM33465 H1 HOH B6900 31.740 -19.813 10.032 1.00 0.00 H +HETATM33466 H2 HOH B6900 33.087 -20.402 10.395 1.00 0.00 H +HETATM33467 O HOH B6901 28.991 -15.141 -1.330 1.00 0.00 O +HETATM33468 H1 HOH B6901 29.393 -14.305 -1.568 1.00 0.00 H +HETATM33469 H2 HOH B6901 29.732 -15.721 -1.152 1.00 0.00 H +HETATM33470 O HOH B6902 30.604 -19.157 6.968 1.00 0.00 O +HETATM33471 H1 HOH B6902 30.301 -18.789 6.138 1.00 0.00 H +HETATM33472 H2 HOH B6902 30.104 -18.688 7.636 1.00 0.00 H +HETATM33473 O HOH B6903 31.950 -12.693 10.797 1.00 0.00 O +HETATM33474 H1 HOH B6903 31.930 -13.433 11.403 1.00 0.00 H +HETATM33475 H2 HOH B6903 32.733 -12.201 11.045 1.00 0.00 H +HETATM33476 O HOH B6904 5.802 -8.353 -1.539 1.00 0.00 O +HETATM33477 H1 HOH B6904 6.069 -8.581 -0.649 1.00 0.00 H +HETATM33478 H2 HOH B6904 6.528 -7.833 -1.882 1.00 0.00 H +HETATM33479 O HOH B6905 22.282 -10.617 -6.045 1.00 0.00 O +HETATM33480 H1 HOH B6905 21.914 -11.084 -6.796 1.00 0.00 H +HETATM33481 H2 HOH B6905 23.186 -10.925 -5.990 1.00 0.00 H +HETATM33482 O HOH B6906 5.659 -13.851 -5.856 1.00 0.00 O +HETATM33483 H1 HOH B6906 5.081 -14.292 -6.480 1.00 0.00 H +HETATM33484 H2 HOH B6906 6.337 -13.449 -6.400 1.00 0.00 H +HETATM33485 O HOH B6907 11.039 -18.547 0.956 1.00 0.00 O +HETATM33486 H1 HOH B6907 11.981 -18.640 0.809 1.00 0.00 H +HETATM33487 H2 HOH B6907 10.748 -17.941 0.275 1.00 0.00 H +HETATM33488 O HOH B6908 26.607 -8.835 14.959 1.00 0.00 O +HETATM33489 H1 HOH B6908 27.113 -9.447 15.493 1.00 0.00 H +HETATM33490 H2 HOH B6908 27.100 -8.766 14.141 1.00 0.00 H +HETATM33491 O HOH B6909 17.669 -16.397 -12.836 1.00 0.00 O +HETATM33492 H1 HOH B6909 17.077 -15.674 -13.043 1.00 0.00 H +HETATM33493 H2 HOH B6909 18.344 -16.356 -13.514 1.00 0.00 H +HETATM33494 O HOH B6910 30.088 -18.099 4.421 1.00 0.00 O +HETATM33495 H1 HOH B6910 30.326 -18.002 3.499 1.00 0.00 H +HETATM33496 H2 HOH B6910 29.548 -18.889 4.448 1.00 0.00 H +HETATM33497 O HOH B6911 14.178 -15.787 6.283 1.00 0.00 O +HETATM33498 H1 HOH B6911 14.785 -16.090 6.959 1.00 0.00 H +HETATM33499 H2 HOH B6911 13.443 -16.399 6.330 1.00 0.00 H +HETATM33500 O HOH B6912 33.302 -12.956 15.348 1.00 0.00 O +HETATM33501 H1 HOH B6912 33.821 -12.182 15.128 1.00 0.00 H +HETATM33502 H2 HOH B6912 33.142 -13.386 14.508 1.00 0.00 H +HETATM33503 O HOH B6913 26.862 -18.456 -2.095 1.00 0.00 O +HETATM33504 H1 HOH B6913 26.685 -18.438 -1.155 1.00 0.00 H +HETATM33505 H2 HOH B6913 26.726 -17.553 -2.382 1.00 0.00 H +HETATM33506 O HOH B6914 27.745 -13.962 3.316 1.00 0.00 O +HETATM33507 H1 HOH B6914 27.204 -13.368 3.836 1.00 0.00 H +HETATM33508 H2 HOH B6914 27.309 -14.002 2.465 1.00 0.00 H +HETATM33509 O HOH B6915 22.674 -10.409 16.950 1.00 0.00 O +HETATM33510 H1 HOH B6915 22.561 -9.472 17.105 1.00 0.00 H +HETATM33511 H2 HOH B6915 22.988 -10.467 16.047 1.00 0.00 H +HETATM33512 O HOH B6916 33.623 -18.642 -3.849 1.00 0.00 O +HETATM33513 H1 HOH B6916 33.297 -19.412 -3.384 1.00 0.00 H +HETATM33514 H2 HOH B6916 33.214 -18.692 -4.713 1.00 0.00 H +HETATM33515 O HOH B6917 27.200 -4.098 6.316 1.00 0.00 O +HETATM33516 H1 HOH B6917 26.887 -3.631 7.090 1.00 0.00 H +HETATM33517 H2 HOH B6917 27.656 -4.864 6.665 1.00 0.00 H +HETATM33518 O HOH B6918 30.217 -7.382 4.914 1.00 0.00 O +HETATM33519 H1 HOH B6918 30.959 -7.894 4.591 1.00 0.00 H +HETATM33520 H2 HOH B6918 30.617 -6.667 5.410 1.00 0.00 H +HETATM33521 O HOH B6919 8.324 -16.096 8.726 1.00 0.00 O +HETATM33522 H1 HOH B6919 7.934 -16.599 8.011 1.00 0.00 H +HETATM33523 H2 HOH B6919 8.628 -15.288 8.311 1.00 0.00 H +HETATM33524 O HOH B6920 35.495 2.299 10.574 1.00 0.00 O +HETATM33525 H1 HOH B6920 36.148 1.825 10.060 1.00 0.00 H +HETATM33526 H2 HOH B6920 34.751 2.403 9.980 1.00 0.00 H +HETATM33527 O HOH B6921 35.660 -10.830 -5.798 1.00 0.00 O +HETATM33528 H1 HOH B6921 34.724 -10.932 -5.626 1.00 0.00 H +HETATM33529 H2 HOH B6921 35.800 -11.275 -6.633 1.00 0.00 H +HETATM33530 O HOH B6922 17.768 -12.730 -0.923 1.00 0.00 O +HETATM33531 H1 HOH B6922 18.708 -12.755 -1.102 1.00 0.00 H +HETATM33532 H2 HOH B6922 17.595 -13.536 -0.437 1.00 0.00 H +HETATM33533 O HOH B6923 27.885 -7.824 -1.662 1.00 0.00 O +HETATM33534 H1 HOH B6923 27.380 -7.032 -1.846 1.00 0.00 H +HETATM33535 H2 HOH B6923 27.836 -8.333 -2.471 1.00 0.00 H +HETATM33536 O HOH B6924 33.622 -11.251 5.568 1.00 0.00 O +HETATM33537 H1 HOH B6924 34.513 -11.399 5.887 1.00 0.00 H +HETATM33538 H2 HOH B6924 33.070 -11.778 6.146 1.00 0.00 H +HETATM33539 O HOH B6925 31.563 0.913 15.791 1.00 0.00 O +HETATM33540 H1 HOH B6925 31.058 0.832 14.983 1.00 0.00 H +HETATM33541 H2 HOH B6925 32.065 1.721 15.681 1.00 0.00 H +HETATM33542 O HOH B6926 8.265 -11.259 -4.511 1.00 0.00 O +HETATM33543 H1 HOH B6926 8.688 -11.057 -3.676 1.00 0.00 H +HETATM33544 H2 HOH B6926 7.399 -10.858 -4.444 1.00 0.00 H +HETATM33545 O HOH B6927 7.595 -11.934 5.282 1.00 0.00 O +HETATM33546 H1 HOH B6927 8.446 -11.530 5.450 1.00 0.00 H +HETATM33547 H2 HOH B6927 7.037 -11.624 5.995 1.00 0.00 H +HETATM33548 O HOH B6928 33.132 -14.228 -0.469 1.00 0.00 O +HETATM33549 H1 HOH B6928 33.263 -15.053 -0.937 1.00 0.00 H +HETATM33550 H2 HOH B6928 33.061 -13.569 -1.160 1.00 0.00 H +HETATM33551 O HOH B6929 11.694 -16.681 -9.810 1.00 0.00 O +HETATM33552 H1 HOH B6929 11.341 -15.817 -9.596 1.00 0.00 H +HETATM33553 H2 HOH B6929 11.004 -17.100 -10.325 1.00 0.00 H +HETATM33554 O HOH B6930 25.791 -16.937 -5.971 1.00 0.00 O +HETATM33555 H1 HOH B6930 26.417 -17.503 -5.518 1.00 0.00 H +HETATM33556 H2 HOH B6930 25.057 -16.856 -5.363 1.00 0.00 H +HETATM33557 O HOH B6931 11.515 -9.905 -7.781 1.00 0.00 O +HETATM33558 H1 HOH B6931 11.264 -9.349 -7.043 1.00 0.00 H +HETATM33559 H2 HOH B6931 11.501 -9.320 -8.538 1.00 0.00 H +HETATM33560 O HOH B6932 27.679 7.662 8.233 1.00 0.00 O +HETATM33561 H1 HOH B6932 27.920 7.127 7.477 1.00 0.00 H +HETATM33562 H2 HOH B6932 28.036 8.529 8.037 1.00 0.00 H +HETATM33563 O HOH B6933 31.633 8.265 7.432 1.00 0.00 O +HETATM33564 H1 HOH B6933 31.016 7.683 6.987 1.00 0.00 H +HETATM33565 H2 HOH B6933 31.307 9.146 7.247 1.00 0.00 H +HETATM33566 O HOH B6934 21.580 -4.241 -12.470 1.00 0.00 O +HETATM33567 H1 HOH B6934 20.698 -4.579 -12.317 1.00 0.00 H +HETATM33568 H2 HOH B6934 22.019 -4.933 -12.965 1.00 0.00 H +HETATM33569 O HOH B6935 27.793 -12.418 -4.510 1.00 0.00 O +HETATM33570 H1 HOH B6935 28.707 -12.702 -4.542 1.00 0.00 H +HETATM33571 H2 HOH B6935 27.756 -11.662 -5.096 1.00 0.00 H +HETATM33572 O HOH B6936 30.015 -9.288 -5.907 1.00 0.00 O +HETATM33573 H1 HOH B6936 30.323 -8.841 -5.119 1.00 0.00 H +HETATM33574 H2 HOH B6936 30.727 -9.180 -6.538 1.00 0.00 H +HETATM33575 O HOH B6937 32.739 -12.263 -2.386 1.00 0.00 O +HETATM33576 H1 HOH B6937 32.298 -11.526 -1.963 1.00 0.00 H +HETATM33577 H2 HOH B6937 32.914 -11.958 -3.277 1.00 0.00 H +HETATM33578 O HOH B6938 30.059 -11.953 -12.979 1.00 0.00 O +HETATM33579 H1 HOH B6938 30.628 -11.353 -13.461 1.00 0.00 H +HETATM33580 H2 HOH B6938 30.578 -12.217 -12.219 1.00 0.00 H +HETATM33581 O HOH B6939 33.293 -2.352 7.289 1.00 0.00 O +HETATM33582 H1 HOH B6939 32.638 -2.265 7.982 1.00 0.00 H +HETATM33583 H2 HOH B6939 33.421 -1.460 6.966 1.00 0.00 H +HETATM33584 O HOH B6940 26.074 -14.461 -7.194 1.00 0.00 O +HETATM33585 H1 HOH B6940 26.318 -15.247 -6.706 1.00 0.00 H +HETATM33586 H2 HOH B6940 26.909 -14.086 -7.477 1.00 0.00 H +HETATM33587 O HOH B6941 20.699 -17.076 -1.172 1.00 0.00 O +HETATM33588 H1 HOH B6941 21.559 -17.484 -1.275 1.00 0.00 H +HETATM33589 H2 HOH B6941 20.205 -17.690 -0.628 1.00 0.00 H +HETATM33590 O HOH B6942 6.883 -13.375 1.018 1.00 0.00 O +HETATM33591 H1 HOH B6942 5.995 -13.448 1.365 1.00 0.00 H +HETATM33592 H2 HOH B6942 7.176 -12.505 1.288 1.00 0.00 H +HETATM33593 O HOH B6943 6.832 -1.854 -4.986 1.00 0.00 O +HETATM33594 H1 HOH B6943 7.415 -1.726 -4.237 1.00 0.00 H +HETATM33595 H2 HOH B6943 6.042 -2.244 -4.612 1.00 0.00 H +HETATM33596 O HOH B6944 16.479 -2.143 7.419 1.00 0.00 O +HETATM33597 H1 HOH B6944 17.145 -2.309 6.752 1.00 0.00 H +HETATM33598 H2 HOH B6944 16.321 -2.998 7.819 1.00 0.00 H +HETATM33599 O HOH B6945 30.957 -6.683 -1.564 1.00 0.00 O +HETATM33600 H1 HOH B6945 30.661 -5.955 -1.018 1.00 0.00 H +HETATM33601 H2 HOH B6945 31.747 -7.003 -1.128 1.00 0.00 H +HETATM33602 O HOH B6946 30.416 -18.071 -7.246 1.00 0.00 O +HETATM33603 H1 HOH B6946 29.812 -18.814 -7.233 1.00 0.00 H +HETATM33604 H2 HOH B6946 31.286 -18.470 -7.241 1.00 0.00 H +HETATM33605 O HOH B6947 25.046 -5.018 2.948 1.00 0.00 O +HETATM33606 H1 HOH B6947 25.861 -5.513 2.861 1.00 0.00 H +HETATM33607 H2 HOH B6947 25.328 -4.132 3.176 1.00 0.00 H +HETATM33608 O HOH B6948 33.394 -6.587 -9.298 1.00 0.00 O +HETATM33609 H1 HOH B6948 33.367 -6.344 -8.373 1.00 0.00 H +HETATM33610 H2 HOH B6948 33.529 -5.759 -9.760 1.00 0.00 H +HETATM33611 O HOH B6949 10.797 -5.667 3.233 1.00 0.00 O +HETATM33612 H1 HOH B6949 11.469 -5.749 3.909 1.00 0.00 H +HETATM33613 H2 HOH B6949 10.048 -5.278 3.684 1.00 0.00 H +HETATM33614 O HOH B6950 28.475 -5.802 16.141 1.00 0.00 O +HETATM33615 H1 HOH B6950 28.701 -4.892 16.336 1.00 0.00 H +HETATM33616 H2 HOH B6950 27.968 -5.754 15.331 1.00 0.00 H +HETATM33617 O HOH B6951 30.133 -16.400 -4.808 1.00 0.00 O +HETATM33618 H1 HOH B6951 30.294 -17.060 -5.482 1.00 0.00 H +HETATM33619 H2 HOH B6951 30.997 -16.223 -4.434 1.00 0.00 H +HETATM33620 O HOH B6952 33.520 -4.226 -11.331 1.00 0.00 O +HETATM33621 H1 HOH B6952 32.691 -4.691 -11.450 1.00 0.00 H +HETATM33622 H2 HOH B6952 33.898 -4.182 -12.209 1.00 0.00 H +HETATM33623 O HOH B6953 27.049 -14.227 0.581 1.00 0.00 O +HETATM33624 H1 HOH B6953 26.373 -13.732 0.118 1.00 0.00 H +HETATM33625 H2 HOH B6953 27.667 -14.486 -0.103 1.00 0.00 H +HETATM33626 O HOH B6954 10.034 -9.316 -12.097 1.00 0.00 O +HETATM33627 H1 HOH B6954 9.328 -8.743 -11.798 1.00 0.00 H +HETATM33628 H2 HOH B6954 10.752 -9.152 -11.485 1.00 0.00 H +HETATM33629 O HOH B6955 23.577 -3.011 -1.849 1.00 0.00 O +HETATM33630 H1 HOH B6955 23.534 -3.947 -2.046 1.00 0.00 H +HETATM33631 H2 HOH B6955 24.446 -2.888 -1.465 1.00 0.00 H +HETATM33632 O HOH B6956 31.109 -8.222 -3.739 1.00 0.00 O +HETATM33633 H1 HOH B6956 30.748 -7.674 -3.042 1.00 0.00 H +HETATM33634 H2 HOH B6956 31.908 -8.592 -3.364 1.00 0.00 H +HETATM33635 O HOH B6957 32.866 -15.216 -5.084 1.00 0.00 O +HETATM33636 H1 HOH B6957 33.019 -14.295 -4.871 1.00 0.00 H +HETATM33637 H2 HOH B6957 33.189 -15.311 -5.980 1.00 0.00 H +HETATM33638 O HOH B6958 29.767 -11.215 11.231 1.00 0.00 O +HETATM33639 H1 HOH B6958 29.091 -11.756 10.824 1.00 0.00 H +HETATM33640 H2 HOH B6958 30.549 -11.767 11.231 1.00 0.00 H +HETATM33641 O HOH B6959 28.477 -6.614 6.815 1.00 0.00 O +HETATM33642 H1 HOH B6959 29.189 -6.915 6.250 1.00 0.00 H +HETATM33643 H2 HOH B6959 27.735 -7.173 6.584 1.00 0.00 H +HETATM33644 O HOH B6960 28.887 -19.717 1.080 1.00 0.00 O +HETATM33645 H1 HOH B6960 29.332 -20.424 0.613 1.00 0.00 H +HETATM33646 H2 HOH B6960 29.577 -19.081 1.267 1.00 0.00 H +HETATM33647 O HOH B6961 14.142 -1.261 -8.451 1.00 0.00 O +HETATM33648 H1 HOH B6961 14.073 -2.191 -8.235 1.00 0.00 H +HETATM33649 H2 HOH B6961 13.502 -1.129 -9.150 1.00 0.00 H +HETATM33650 O HOH B6962 6.543 -7.988 -9.632 1.00 0.00 O +HETATM33651 H1 HOH B6962 6.395 -7.326 -10.307 1.00 0.00 H +HETATM33652 H2 HOH B6962 5.873 -8.652 -9.796 1.00 0.00 H +HETATM33653 O HOH B6963 21.890 -14.523 -1.340 1.00 0.00 O +HETATM33654 H1 HOH B6963 22.784 -14.833 -1.200 1.00 0.00 H +HETATM33655 H2 HOH B6963 21.355 -15.316 -1.319 1.00 0.00 H +HETATM33656 O HOH B6964 30.889 -17.664 2.005 1.00 0.00 O +HETATM33657 H1 HOH B6964 31.788 -17.988 2.069 1.00 0.00 H +HETATM33658 H2 HOH B6964 30.741 -17.551 1.066 1.00 0.00 H +HETATM33659 O HOH B6965 31.665 -10.416 -0.724 1.00 0.00 O +HETATM33660 H1 HOH B6965 31.981 -11.084 -0.115 1.00 0.00 H +HETATM33661 H2 HOH B6965 30.728 -10.348 -0.540 1.00 0.00 H +HETATM33662 O HOH B6966 28.649 -11.752 -9.640 1.00 0.00 O +HETATM33663 H1 HOH B6966 28.843 -10.816 -9.695 1.00 0.00 H +HETATM33664 H2 HOH B6966 29.066 -12.036 -8.826 1.00 0.00 H +HETATM33665 O HOH B6967 24.025 -18.419 -8.638 1.00 0.00 O +HETATM33666 H1 HOH B6967 23.800 -19.154 -8.068 1.00 0.00 H +HETATM33667 H2 HOH B6967 24.981 -18.379 -8.611 1.00 0.00 H +HETATM33668 O HOH B6968 33.617 -10.973 12.274 1.00 0.00 O +HETATM33669 H1 HOH B6968 34.208 -10.922 13.025 1.00 0.00 H +HETATM33670 H2 HOH B6968 33.104 -10.166 12.317 1.00 0.00 H +HETATM33671 O HOH B6969 25.538 -11.819 -3.079 1.00 0.00 O +HETATM33672 H1 HOH B6969 25.538 -10.935 -3.446 1.00 0.00 H +HETATM33673 H2 HOH B6969 26.242 -12.271 -3.542 1.00 0.00 H +HETATM33674 O HOH B6970 28.320 -8.816 13.007 1.00 0.00 O +HETATM33675 H1 HOH B6970 28.392 -9.630 12.508 1.00 0.00 H +HETATM33676 H2 HOH B6970 29.212 -8.638 13.306 1.00 0.00 H +HETATM33677 O HOH B6971 24.182 -1.260 11.537 1.00 0.00 O +HETATM33678 H1 HOH B6971 24.422 -1.886 12.221 1.00 0.00 H +HETATM33679 H2 HOH B6971 24.981 -0.758 11.380 1.00 0.00 H +HETATM33680 O HOH B6972 6.607 -8.402 -6.679 1.00 0.00 O +HETATM33681 H1 HOH B6972 6.434 -8.617 -7.596 1.00 0.00 H +HETATM33682 H2 HOH B6972 6.466 -9.224 -6.209 1.00 0.00 H +HETATM33683 O HOH B6973 24.173 -13.951 -4.199 1.00 0.00 O +HETATM33684 H1 HOH B6973 24.315 -13.881 -5.143 1.00 0.00 H +HETATM33685 H2 HOH B6973 24.487 -13.119 -3.846 1.00 0.00 H +HETATM33686 O HOH B6974 23.211 -18.069 -1.446 1.00 0.00 O +HETATM33687 H1 HOH B6974 23.164 -18.261 -0.509 1.00 0.00 H +HETATM33688 H2 HOH B6974 23.070 -18.914 -1.871 1.00 0.00 H +HETATM33689 O HOH B6975 28.716 -14.141 -10.859 1.00 0.00 O +HETATM33690 H1 HOH B6975 28.746 -13.223 -10.590 1.00 0.00 H +HETATM33691 H2 HOH B6975 28.205 -14.138 -11.668 1.00 0.00 H +HETATM33692 O HOH B6976 28.721 -15.605 13.472 1.00 0.00 O +HETATM33693 H1 HOH B6976 29.421 -16.033 12.980 1.00 0.00 H +HETATM33694 H2 HOH B6976 28.084 -15.345 12.807 1.00 0.00 H +HETATM33695 O HOH B6977 35.031 1.117 3.658 1.00 0.00 O +HETATM33696 H1 HOH B6977 34.747 1.929 3.238 1.00 0.00 H +HETATM33697 H2 HOH B6977 35.920 1.302 3.960 1.00 0.00 H +HETATM33698 O HOH B6978 35.628 -16.874 -4.410 1.00 0.00 O +HETATM33699 H1 HOH B6978 34.916 -17.499 -4.273 1.00 0.00 H +HETATM33700 H2 HOH B6978 35.252 -16.026 -4.176 1.00 0.00 H +HETATM33701 O HOH B6979 13.551 -19.257 -6.084 1.00 0.00 O +HETATM33702 H1 HOH B6979 14.014 -18.782 -5.394 1.00 0.00 H +HETATM33703 H2 HOH B6979 13.240 -18.574 -6.678 1.00 0.00 H +HETATM33704 O HOH B6980 31.691 -13.984 -10.272 1.00 0.00 O +HETATM33705 H1 HOH B6980 32.404 -13.710 -10.849 1.00 0.00 H +HETATM33706 H2 HOH B6980 31.104 -14.485 -10.838 1.00 0.00 H +HETATM33707 O HOH B6981 31.040 0.629 -11.613 1.00 0.00 O +HETATM33708 H1 HOH B6981 31.128 0.814 -12.548 1.00 0.00 H +HETATM33709 H2 HOH B6981 31.852 0.179 -11.380 1.00 0.00 H +HETATM33710 O HOH B6982 33.994 -14.719 6.156 1.00 0.00 O +HETATM33711 H1 HOH B6982 34.432 -14.193 5.487 1.00 0.00 H +HETATM33712 H2 HOH B6982 33.688 -15.496 5.688 1.00 0.00 H +HETATM33713 O HOH B6983 19.334 -19.378 15.649 1.00 0.00 O +HETATM33714 H1 HOH B6983 18.437 -19.511 15.954 1.00 0.00 H +HETATM33715 H2 HOH B6983 19.873 -19.494 16.432 1.00 0.00 H +HETATM33716 O HOH B6984 26.570 -15.802 4.610 1.00 0.00 O +HETATM33717 H1 HOH B6984 26.210 -16.280 3.863 1.00 0.00 H +HETATM33718 H2 HOH B6984 27.152 -15.150 4.219 1.00 0.00 H +HETATM33719 O HOH B6985 25.180 -6.731 16.175 1.00 0.00 O +HETATM33720 H1 HOH B6985 25.249 -7.253 16.975 1.00 0.00 H +HETATM33721 H2 HOH B6985 25.567 -7.282 15.495 1.00 0.00 H +HETATM33722 O HOH B6986 35.033 -10.409 -11.929 1.00 0.00 O +HETATM33723 H1 HOH B6986 35.411 -10.569 -12.793 1.00 0.00 H +HETATM33724 H2 HOH B6986 34.516 -11.194 -11.744 1.00 0.00 H +HETATM33725 O HOH B6987 29.442 -3.397 16.569 1.00 0.00 O +HETATM33726 H1 HOH B6987 29.405 -2.804 17.319 1.00 0.00 H +HETATM33727 H2 HOH B6987 30.283 -3.207 16.153 1.00 0.00 H +HETATM33728 O HOH B6988 8.231 -3.801 14.460 1.00 0.00 O +HETATM33729 H1 HOH B6988 7.997 -4.144 13.598 1.00 0.00 H +HETATM33730 H2 HOH B6988 9.163 -4.001 14.553 1.00 0.00 H +HETATM33731 O HOH B6989 27.048 -6.979 11.109 1.00 0.00 O +HETATM33732 H1 HOH B6989 27.249 -7.845 11.465 1.00 0.00 H +HETATM33733 H2 HOH B6989 26.907 -7.130 10.175 1.00 0.00 H +HETATM33734 O HOH B6990 30.012 -3.735 13.375 1.00 0.00 O +HETATM33735 H1 HOH B6990 30.127 -2.849 13.033 1.00 0.00 H +HETATM33736 H2 HOH B6990 29.666 -3.608 14.259 1.00 0.00 H +HETATM33737 O HOH B6991 34.804 -9.808 9.340 1.00 0.00 O +HETATM33738 H1 HOH B6991 33.912 -9.598 9.063 1.00 0.00 H +HETATM33739 H2 HOH B6991 34.722 -10.024 10.269 1.00 0.00 H +HETATM33740 O HOH B6992 33.144 -8.537 5.682 1.00 0.00 O +HETATM33741 H1 HOH B6992 33.213 -9.490 5.622 1.00 0.00 H +HETATM33742 H2 HOH B6992 33.233 -8.348 6.616 1.00 0.00 H +HETATM33743 O HOH B6993 33.747 -7.110 10.839 1.00 0.00 O +HETATM33744 H1 HOH B6993 34.390 -7.510 11.426 1.00 0.00 H +HETATM33745 H2 HOH B6993 33.081 -6.749 11.424 1.00 0.00 H +HETATM33746 O HOH B6994 29.741 -18.451 14.970 1.00 0.00 O +HETATM33747 H1 HOH B6994 30.409 -18.756 14.356 1.00 0.00 H +HETATM33748 H2 HOH B6994 30.034 -17.577 15.228 1.00 0.00 H +HETATM33749 O HOH B6995 27.392 -6.825 -10.761 1.00 0.00 O +HETATM33750 H1 HOH B6995 27.402 -6.479 -11.653 1.00 0.00 H +HETATM33751 H2 HOH B6995 26.584 -7.336 -10.711 1.00 0.00 H +HETATM33752 O HOH B6996 6.311 -15.705 13.435 1.00 0.00 O +HETATM33753 H1 HOH B6996 6.450 -15.851 12.500 1.00 0.00 H +HETATM33754 H2 HOH B6996 6.505 -14.777 13.565 1.00 0.00 H +HETATM33755 O HOH B6997 8.545 -9.930 9.775 1.00 0.00 O +HETATM33756 H1 HOH B6997 7.954 -9.362 9.280 1.00 0.00 H +HETATM33757 H2 HOH B6997 9.128 -9.326 10.235 1.00 0.00 H +HETATM33758 O HOH B6998 26.822 -15.186 11.263 1.00 0.00 O +HETATM33759 H1 HOH B6998 25.978 -14.922 11.628 1.00 0.00 H +HETATM33760 H2 HOH B6998 26.884 -16.122 11.453 1.00 0.00 H +HETATM33761 O HOH B6999 32.172 -14.607 12.794 1.00 0.00 O +HETATM33762 H1 HOH B6999 31.449 -15.220 12.661 1.00 0.00 H +HETATM33763 H2 HOH B6999 32.951 -15.092 12.521 1.00 0.00 H +HETATM33764 O HOH B7000 8.277 -13.114 10.185 1.00 0.00 O +HETATM33765 H1 HOH B7000 8.544 -12.302 9.753 1.00 0.00 H +HETATM33766 H2 HOH B7000 7.732 -13.562 9.537 1.00 0.00 H +HETATM33767 O HOH B7001 32.637 -12.432 7.765 1.00 0.00 O +HETATM33768 H1 HOH B7001 32.792 -12.619 8.691 1.00 0.00 H +HETATM33769 H2 HOH B7001 31.803 -12.861 7.571 1.00 0.00 H +HETATM33770 O HOH B7002 10.811 -4.941 15.586 1.00 0.00 O +HETATM33771 H1 HOH B7002 10.878 -5.540 14.843 1.00 0.00 H +HETATM33772 H2 HOH B7002 11.719 -4.769 15.837 1.00 0.00 H +HETATM33773 O HOH B7003 32.568 -9.615 -7.597 1.00 0.00 O +HETATM33774 H1 HOH B7003 32.925 -8.750 -7.399 1.00 0.00 H +HETATM33775 H2 HOH B7003 33.171 -9.981 -8.245 1.00 0.00 H +HETATM33776 O HOH B7004 27.815 -12.837 10.089 1.00 0.00 O +HETATM33777 H1 HOH B7004 28.261 -12.956 9.251 1.00 0.00 H +HETATM33778 H2 HOH B7004 27.613 -13.726 10.382 1.00 0.00 H +HETATM33779 O HOH B7005 31.711 -5.210 9.767 1.00 0.00 O +HETATM33780 H1 HOH B7005 32.458 -5.617 9.328 1.00 0.00 H +HETATM33781 H2 HOH B7005 31.796 -5.477 10.682 1.00 0.00 H +HETATM33782 O HOH B7006 7.342 -15.438 -8.918 1.00 0.00 O +HETATM33783 H1 HOH B7006 7.021 -15.855 -9.718 1.00 0.00 H +HETATM33784 H2 HOH B7006 6.714 -15.697 -8.244 1.00 0.00 H +HETATM33785 O HOH B7007 33.037 7.858 15.213 1.00 0.00 O +HETATM33786 H1 HOH B7007 32.494 8.389 15.797 1.00 0.00 H +HETATM33787 H2 HOH B7007 33.697 8.467 14.881 1.00 0.00 H +HETATM33788 O HOH B7008 29.804 -1.677 -11.379 1.00 0.00 O +HETATM33789 H1 HOH B7008 30.162 -0.812 -11.580 1.00 0.00 H +HETATM33790 H2 HOH B7008 30.456 -2.079 -10.804 1.00 0.00 H +HETATM33791 O HOH B7009 30.873 -5.050 6.094 1.00 0.00 O +HETATM33792 H1 HOH B7009 30.309 -4.846 6.841 1.00 0.00 H +HETATM33793 H2 HOH B7009 30.656 -4.385 5.441 1.00 0.00 H +HETATM33794 O HOH B7010 33.517 -17.247 -12.356 1.00 0.00 O +HETATM33795 H1 HOH B7010 32.767 -17.820 -12.195 1.00 0.00 H +HETATM33796 H2 HOH B7010 33.199 -16.370 -12.145 1.00 0.00 H +HETATM33797 O HOH B7011 23.217 -14.241 8.720 1.00 0.00 O +HETATM33798 H1 HOH B7011 23.555 -15.135 8.770 1.00 0.00 H +HETATM33799 H2 HOH B7011 23.868 -13.766 8.203 1.00 0.00 H +HETATM33800 O HOH B7012 24.261 -16.393 14.554 1.00 0.00 O +HETATM33801 H1 HOH B7012 25.074 -16.891 14.469 1.00 0.00 H +HETATM33802 H2 HOH B7012 24.214 -16.166 15.483 1.00 0.00 H +HETATM33803 O HOH B7013 34.846 -8.476 13.136 1.00 0.00 O +HETATM33804 H1 HOH B7013 35.014 -9.032 13.897 1.00 0.00 H +HETATM33805 H2 HOH B7013 35.204 -7.622 13.379 1.00 0.00 H +HETATM33806 O HOH B7014 25.696 -13.584 7.532 1.00 0.00 O +HETATM33807 H1 HOH B7014 26.039 -14.446 7.297 1.00 0.00 H +HETATM33808 H2 HOH B7014 26.475 -13.049 7.684 1.00 0.00 H +HETATM33809 O HOH B7015 35.042 -17.020 2.927 1.00 0.00 O +HETATM33810 H1 HOH B7015 34.865 -17.801 3.452 1.00 0.00 H +HETATM33811 H2 HOH B7015 34.535 -16.327 3.351 1.00 0.00 H +HETATM33812 O HOH B7016 31.770 -7.788 14.482 1.00 0.00 O +HETATM33813 H1 HOH B7016 31.061 -7.953 15.103 1.00 0.00 H +HETATM33814 H2 HOH B7016 32.531 -7.598 15.030 1.00 0.00 H +HETATM33815 O HOH B7017 23.508 -12.561 10.977 1.00 0.00 O +HETATM33816 H1 HOH B7017 23.386 -13.510 10.947 1.00 0.00 H +HETATM33817 H2 HOH B7017 22.644 -12.215 11.203 1.00 0.00 H +HETATM33818 O HOH B7018 27.192 -4.503 12.275 1.00 0.00 O +HETATM33819 H1 HOH B7018 27.870 -4.683 12.926 1.00 0.00 H +HETATM33820 H2 HOH B7018 27.015 -5.353 11.871 1.00 0.00 H +HETATM33821 O HOH B7019 35.478 -17.592 15.563 1.00 0.00 O +HETATM33822 H1 HOH B7019 34.940 -17.262 16.282 1.00 0.00 H +HETATM33823 H2 HOH B7019 35.348 -16.960 14.856 1.00 0.00 H +HETATM33824 O HOH B7020 29.629 -15.479 -8.074 1.00 0.00 O +HETATM33825 H1 HOH B7020 29.513 -15.663 -9.006 1.00 0.00 H +HETATM33826 H2 HOH B7020 29.876 -16.321 -7.692 1.00 0.00 H +HETATM33827 O HOH B7021 34.326 -15.205 10.828 1.00 0.00 O +HETATM33828 H1 HOH B7021 34.857 -14.521 11.237 1.00 0.00 H +HETATM33829 H2 HOH B7021 34.899 -15.971 10.803 1.00 0.00 H +HETATM33830 O HOH B7022 8.145 -16.395 15.849 1.00 0.00 O +HETATM33831 H1 HOH B7022 7.968 -15.456 15.892 1.00 0.00 H +HETATM33832 H2 HOH B7022 7.633 -16.703 15.101 1.00 0.00 H +HETATM33833 O HOH B7023 15.518 -8.380 4.034 1.00 0.00 O +HETATM33834 H1 HOH B7023 15.829 -8.962 4.727 1.00 0.00 H +HETATM33835 H2 HOH B7023 15.751 -8.830 3.221 1.00 0.00 H +HETATM33836 O HOH B7024 25.764 -3.966 15.833 1.00 0.00 O +HETATM33837 H1 HOH B7024 25.550 -4.881 15.654 1.00 0.00 H +HETATM33838 H2 HOH B7024 26.205 -3.984 16.683 1.00 0.00 H +HETATM33839 O HOH B7025 25.631 -10.982 10.264 1.00 0.00 O +HETATM33840 H1 HOH B7025 26.429 -11.510 10.311 1.00 0.00 H +HETATM33841 H2 HOH B7025 24.932 -11.581 10.528 1.00 0.00 H +HETATM33842 O HOH B7026 29.234 -7.465 1.048 1.00 0.00 O +HETATM33843 H1 HOH B7026 28.935 -7.558 0.144 1.00 0.00 H +HETATM33844 H2 HOH B7026 29.494 -6.547 1.122 1.00 0.00 H +HETATM33845 O HOH B7027 27.555 -1.727 14.279 1.00 0.00 O +HETATM33846 H1 HOH B7027 27.314 -0.968 14.810 1.00 0.00 H +HETATM33847 H2 HOH B7027 26.834 -2.345 14.401 1.00 0.00 H +HETATM33848 O HOH B7028 26.288 0.468 15.408 1.00 0.00 O +HETATM33849 H1 HOH B7028 26.435 0.747 16.311 1.00 0.00 H +HETATM33850 H2 HOH B7028 26.193 1.284 14.916 1.00 0.00 H +HETATM33851 O HOH B7029 28.725 -13.092 7.587 1.00 0.00 O +HETATM33852 H1 HOH B7029 29.200 -12.396 7.133 1.00 0.00 H +HETATM33853 H2 HOH B7029 29.211 -13.890 7.377 1.00 0.00 H +HETATM33854 O HOH B7030 5.749 -13.012 11.891 1.00 0.00 O +HETATM33855 H1 HOH B7030 6.629 -12.878 11.537 1.00 0.00 H +HETATM33856 H2 HOH B7030 5.306 -12.174 11.756 1.00 0.00 H +HETATM33857 O HOH B7031 26.911 -15.973 -2.908 1.00 0.00 O +HETATM33858 H1 HOH B7031 27.799 -15.755 -2.625 1.00 0.00 H +HETATM33859 H2 HOH B7031 26.585 -15.169 -3.314 1.00 0.00 H +HETATM33860 O HOH B7032 10.906 -8.630 -5.597 1.00 0.00 O +HETATM33861 H1 HOH B7032 10.473 -9.263 -5.023 1.00 0.00 H +HETATM33862 H2 HOH B7032 11.203 -7.937 -5.008 1.00 0.00 H +HETATM33863 O HOH B7033 11.680 -14.147 -0.155 1.00 0.00 O +HETATM33864 H1 HOH B7033 12.390 -14.260 -0.787 1.00 0.00 H +HETATM33865 H2 HOH B7033 11.608 -13.200 -0.041 1.00 0.00 H +HETATM33866 O HOH B7034 31.506 -5.967 12.237 1.00 0.00 O +HETATM33867 H1 HOH B7034 31.548 -6.589 12.964 1.00 0.00 H +HETATM33868 H2 HOH B7034 30.982 -5.241 12.574 1.00 0.00 H +HETATM33869 O HOH B7035 32.597 5.937 9.030 1.00 0.00 O +HETATM33870 H1 HOH B7035 33.519 6.028 9.274 1.00 0.00 H +HETATM33871 H2 HOH B7035 32.434 6.666 8.432 1.00 0.00 H +HETATM33872 O HOH B7036 6.137 -10.420 0.753 1.00 0.00 O +HETATM33873 H1 HOH B7036 5.455 -10.405 1.425 1.00 0.00 H +HETATM33874 H2 HOH B7036 5.853 -11.097 0.138 1.00 0.00 H +HETATM33875 O HOH B7037 27.635 -6.239 2.973 1.00 0.00 O +HETATM33876 H1 HOH B7037 28.276 -6.807 2.545 1.00 0.00 H +HETATM33877 H2 HOH B7037 28.118 -5.835 3.694 1.00 0.00 H +HETATM33878 O HOH B7038 26.979 3.398 14.010 1.00 0.00 O +HETATM33879 H1 HOH B7038 27.680 3.952 13.666 1.00 0.00 H +HETATM33880 H2 HOH B7038 26.448 3.987 14.545 1.00 0.00 H +HETATM33881 O HOH B7039 8.765 -4.277 4.297 1.00 0.00 O +HETATM33882 H1 HOH B7039 8.916 -3.450 4.754 1.00 0.00 H +HETATM33883 H2 HOH B7039 7.952 -4.138 3.811 1.00 0.00 H +HETATM33884 O HOH B7040 29.742 -16.470 7.978 1.00 0.00 O +HETATM33885 H1 HOH B7040 30.216 -15.710 7.639 1.00 0.00 H +HETATM33886 H2 HOH B7040 30.170 -16.667 8.811 1.00 0.00 H +HETATM33887 O HOH B7041 5.502 -10.958 14.305 1.00 0.00 O +HETATM33888 H1 HOH B7041 6.068 -10.689 13.581 1.00 0.00 H +HETATM33889 H2 HOH B7041 6.081 -11.437 14.898 1.00 0.00 H +HETATM33890 O HOH B7042 19.370 -13.733 2.494 1.00 0.00 O +HETATM33891 H1 HOH B7042 19.873 -13.338 1.782 1.00 0.00 H +HETATM33892 H2 HOH B7042 19.056 -12.988 3.007 1.00 0.00 H +HETATM33893 O HOH B7043 33.816 -7.669 16.204 1.00 0.00 O +HETATM33894 H1 HOH B7043 34.666 -7.230 16.200 1.00 0.00 H +HETATM33895 H2 HOH B7043 33.833 -8.218 16.988 1.00 0.00 H +HETATM33896 O HOH B7044 9.542 -5.870 6.951 1.00 0.00 O +HETATM33897 H1 HOH B7044 8.952 -5.140 7.136 1.00 0.00 H +HETATM33898 H2 HOH B7044 9.498 -5.979 6.001 1.00 0.00 H +HETATM33899 O HOH B7045 24.981 -11.091 6.820 1.00 0.00 O +HETATM33900 H1 HOH B7045 24.598 -10.288 7.173 1.00 0.00 H +HETATM33901 H2 HOH B7045 24.740 -11.770 7.451 1.00 0.00 H +HETATM33902 O HOH B7046 22.844 -17.944 1.118 1.00 0.00 O +HETATM33903 H1 HOH B7046 23.085 -18.502 1.858 1.00 0.00 H +HETATM33904 H2 HOH B7046 22.624 -17.101 1.515 1.00 0.00 H +HETATM33905 O HOH B7047 11.089 -5.869 12.992 1.00 0.00 O +HETATM33906 H1 HOH B7047 10.479 -6.504 12.615 1.00 0.00 H +HETATM33907 H2 HOH B7047 11.896 -6.364 13.129 1.00 0.00 H +HETATM33908 O HOH B7048 11.804 -16.540 10.716 1.00 0.00 O +HETATM33909 H1 HOH B7048 12.660 -16.752 11.089 1.00 0.00 H +HETATM33910 H2 HOH B7048 11.255 -16.341 11.474 1.00 0.00 H +HETATM33911 O HOH B7049 7.682 -7.681 8.527 1.00 0.00 O +HETATM33912 H1 HOH B7049 8.406 -7.137 8.218 1.00 0.00 H +HETATM33913 H2 HOH B7049 6.947 -7.447 7.961 1.00 0.00 H +HETATM33914 O HOH B7050 33.102 -11.890 -5.768 1.00 0.00 O +HETATM33915 H1 HOH B7050 32.707 -11.130 -6.196 1.00 0.00 H +HETATM33916 H2 HOH B7050 33.081 -12.577 -6.434 1.00 0.00 H +HETATM33917 O HOH B7051 10.267 -11.980 -12.784 1.00 0.00 O +HETATM33918 H1 HOH B7051 10.178 -11.044 -12.605 1.00 0.00 H +HETATM33919 H2 HOH B7051 11.208 -12.146 -12.729 1.00 0.00 H +HETATM33920 O HOH B7052 9.207 -14.892 1.578 1.00 0.00 O +HETATM33921 H1 HOH B7052 9.915 -14.439 1.119 1.00 0.00 H +HETATM33922 H2 HOH B7052 8.475 -14.275 1.559 1.00 0.00 H +HETATM33923 O HOH B7053 19.996 -11.591 7.346 1.00 0.00 O +HETATM33924 H1 HOH B7053 20.055 -10.639 7.423 1.00 0.00 H +HETATM33925 H2 HOH B7053 20.026 -11.758 6.404 1.00 0.00 H +HETATM33926 O HOH B7054 25.268 -3.123 8.521 1.00 0.00 O +HETATM33927 H1 HOH B7054 25.903 -2.928 9.210 1.00 0.00 H +HETATM33928 H2 HOH B7054 25.035 -2.268 8.159 1.00 0.00 H +HETATM33929 O HOH B7055 32.763 -7.804 8.287 1.00 0.00 O +HETATM33930 H1 HOH B7055 31.982 -8.291 8.550 1.00 0.00 H +HETATM33931 H2 HOH B7055 33.333 -7.830 9.055 1.00 0.00 H +HETATM33932 O HOH B7056 7.338 -15.627 4.217 1.00 0.00 O +HETATM33933 H1 HOH B7056 6.896 -16.073 3.494 1.00 0.00 H +HETATM33934 H2 HOH B7056 6.709 -14.969 4.513 1.00 0.00 H +HETATM33935 O HOH B7057 9.414 -17.047 -7.604 1.00 0.00 O +HETATM33936 H1 HOH B7057 10.368 -16.970 -7.571 1.00 0.00 H +HETATM33937 H2 HOH B7057 9.131 -16.302 -8.134 1.00 0.00 H +HETATM33938 O HOH B7058 27.938 -9.830 8.619 1.00 0.00 O +HETATM33939 H1 HOH B7058 27.349 -9.080 8.529 1.00 0.00 H +HETATM33940 H2 HOH B7058 27.391 -10.520 8.996 1.00 0.00 H +HETATM33941 O HOH B7059 34.241 0.367 7.236 1.00 0.00 O +HETATM33942 H1 HOH B7059 34.831 0.677 7.922 1.00 0.00 H +HETATM33943 H2 HOH B7059 34.135 1.118 6.652 1.00 0.00 H +HETATM33944 O HOH B7060 29.948 -4.868 0.288 1.00 0.00 O +HETATM33945 H1 HOH B7060 29.366 -4.139 0.075 1.00 0.00 H +HETATM33946 H2 HOH B7060 30.510 -4.530 0.986 1.00 0.00 H +HETATM33947 O HOH B7061 25.182 -20.127 4.092 1.00 0.00 O +HETATM33948 H1 HOH B7061 25.480 -19.837 3.230 1.00 0.00 H +HETATM33949 H2 HOH B7061 24.308 -19.749 4.184 1.00 0.00 H +HETATM33950 O HOH B7062 21.865 -17.593 -6.109 1.00 0.00 O +HETATM33951 H1 HOH B7062 22.126 -18.469 -6.392 1.00 0.00 H +HETATM33952 H2 HOH B7062 22.685 -17.166 -5.863 1.00 0.00 H +HETATM33953 O HOH B7063 23.483 -16.537 -4.322 1.00 0.00 O +HETATM33954 H1 HOH B7063 23.650 -15.607 -4.166 1.00 0.00 H +HETATM33955 H2 HOH B7063 23.323 -16.902 -3.452 1.00 0.00 H +HETATM33956 O HOH B7064 27.327 -20.174 6.261 1.00 0.00 O +HETATM33957 H1 HOH B7064 27.939 -20.388 5.556 1.00 0.00 H +HETATM33958 H2 HOH B7064 26.584 -19.765 5.817 1.00 0.00 H +HETATM33959 O HOH B7065 26.742 -18.075 -8.406 1.00 0.00 O +HETATM33960 H1 HOH B7065 26.739 -17.526 -7.621 1.00 0.00 H +HETATM33961 H2 HOH B7065 27.189 -17.546 -9.067 1.00 0.00 H +HETATM33962 O HOH B7066 27.636 -10.046 3.075 1.00 0.00 O +HETATM33963 H1 HOH B7066 27.611 -9.867 2.134 1.00 0.00 H +HETATM33964 H2 HOH B7066 28.516 -10.391 3.230 1.00 0.00 H +HETATM33965 O HOH B7067 22.237 -2.095 0.210 1.00 0.00 O +HETATM33966 H1 HOH B7067 22.357 -2.685 -0.534 1.00 0.00 H +HETATM33967 H2 HOH B7067 23.075 -1.642 0.294 1.00 0.00 H +HETATM33968 O HOH B7068 31.130 5.169 15.641 1.00 0.00 O +HETATM33969 H1 HOH B7068 31.978 4.730 15.565 1.00 0.00 H +HETATM33970 H2 HOH B7068 30.672 4.947 14.830 1.00 0.00 H +HETATM33971 O HOH B7069 32.303 -2.622 0.414 1.00 0.00 O +HETATM33972 H1 HOH B7069 31.907 -2.402 1.258 1.00 0.00 H +HETATM33973 H2 HOH B7069 32.440 -3.569 0.454 1.00 0.00 H +HETATM33974 O HOH B7070 30.857 -16.939 -0.735 1.00 0.00 O +HETATM33975 H1 HOH B7070 30.484 -17.546 -1.374 1.00 0.00 H +HETATM33976 H2 HOH B7070 31.713 -16.707 -1.095 1.00 0.00 H +HETATM33977 O HOH B7071 31.301 0.704 10.105 1.00 0.00 O +HETATM33978 H1 HOH B7071 31.566 1.507 9.657 1.00 0.00 H +HETATM33979 H2 HOH B7071 30.656 0.305 9.522 1.00 0.00 H +HETATM33980 O HOH B7072 33.700 -5.143 0.980 1.00 0.00 O +HETATM33981 H1 HOH B7072 33.956 -6.032 0.736 1.00 0.00 H +HETATM33982 H2 HOH B7072 34.334 -4.580 0.534 1.00 0.00 H +HETATM33983 O HOH B7073 25.569 5.777 15.235 1.00 0.00 O +HETATM33984 H1 HOH B7073 24.683 6.133 15.172 1.00 0.00 H +HETATM33985 H2 HOH B7073 26.010 6.089 14.445 1.00 0.00 H +HETATM33986 O HOH B7074 32.782 5.037 5.716 1.00 0.00 O +HETATM33987 H1 HOH B7074 32.859 4.405 5.002 1.00 0.00 H +HETATM33988 H2 HOH B7074 33.571 5.574 5.648 1.00 0.00 H +HETATM33989 O HOH B7075 34.626 -4.936 4.239 1.00 0.00 O +HETATM33990 H1 HOH B7075 34.296 -5.142 5.113 1.00 0.00 H +HETATM33991 H2 HOH B7075 34.186 -5.561 3.663 1.00 0.00 H +HETATM33992 O HOH B7076 31.144 -18.045 -10.871 1.00 0.00 O +HETATM33993 H1 HOH B7076 30.325 -17.552 -10.916 1.00 0.00 H +HETATM33994 H2 HOH B7076 30.907 -18.867 -10.442 1.00 0.00 H +HETATM33995 O HOH B7077 33.466 -3.708 -8.184 1.00 0.00 O +HETATM33996 H1 HOH B7077 32.793 -3.741 -8.864 1.00 0.00 H +HETATM33997 H2 HOH B7077 33.855 -2.837 -8.273 1.00 0.00 H +HETATM33998 O HOH B7078 23.790 -8.738 4.986 1.00 0.00 O +HETATM33999 H1 HOH B7078 23.741 -8.497 5.911 1.00 0.00 H +HETATM34000 H2 HOH B7078 24.656 -8.441 4.707 1.00 0.00 H +HETATM34001 O HOH B7079 17.423 -16.005 2.321 1.00 0.00 O +HETATM34002 H1 HOH B7079 16.686 -15.799 2.897 1.00 0.00 H +HETATM34003 H2 HOH B7079 18.125 -15.424 2.613 1.00 0.00 H +HETATM34004 O HOH B7080 35.340 6.849 5.007 1.00 0.00 O +HETATM34005 H1 HOH B7080 35.179 7.313 4.185 1.00 0.00 H +HETATM34006 H2 HOH B7080 34.892 7.373 5.670 1.00 0.00 H +HETATM34007 O HOH B7081 22.682 6.675 15.060 1.00 0.00 O +HETATM34008 H1 HOH B7081 22.021 6.923 15.706 1.00 0.00 H +HETATM34009 H2 HOH B7081 22.180 6.308 14.332 1.00 0.00 H +HETATM34010 O HOH B7082 21.675 -15.622 2.626 1.00 0.00 O +HETATM34011 H1 HOH B7082 21.709 -15.676 3.581 1.00 0.00 H +HETATM34012 H2 HOH B7082 21.081 -14.892 2.449 1.00 0.00 H +HETATM34013 O HOH B7083 34.320 -0.985 -9.283 1.00 0.00 O +HETATM34014 H1 HOH B7083 35.188 -1.363 -9.428 1.00 0.00 H +HETATM34015 H2 HOH B7083 33.790 -1.318 -10.007 1.00 0.00 H +HETATM34016 O HOH B7084 32.948 -1.296 -11.603 1.00 0.00 O +HETATM34017 H1 HOH B7084 33.441 -1.011 -12.373 1.00 0.00 H +HETATM34018 H2 HOH B7084 32.975 -2.252 -11.641 1.00 0.00 H +HETATM34019 O HOH B7085 32.985 -19.006 -6.878 1.00 0.00 O +HETATM34020 H1 HOH B7085 33.259 -18.523 -7.658 1.00 0.00 H +HETATM34021 H2 HOH B7085 33.642 -19.695 -6.779 1.00 0.00 H +HETATM34022 O HOH B7086 17.898 -3.761 15.631 1.00 0.00 O +HETATM34023 H1 HOH B7086 18.579 -3.089 15.661 1.00 0.00 H +HETATM34024 H2 HOH B7086 18.082 -4.254 14.831 1.00 0.00 H +HETATM34025 O HOH B7087 35.133 -10.577 -9.206 1.00 0.00 O +HETATM34026 H1 HOH B7087 34.865 -10.745 -10.109 1.00 0.00 H +HETATM34027 H2 HOH B7087 35.967 -11.037 -9.113 1.00 0.00 H +HETATM34028 O HOH B7088 31.889 0.390 3.388 1.00 0.00 O +HETATM34029 H1 HOH B7088 31.588 -0.450 3.042 1.00 0.00 H +HETATM34030 H2 HOH B7088 32.780 0.218 3.693 1.00 0.00 H +HETATM34031 O HOH B7089 5.757 -19.907 -7.001 1.00 0.00 O +HETATM34032 H1 HOH B7089 5.762 -19.979 -7.956 1.00 0.00 H +HETATM34033 H2 HOH B7089 6.302 -20.635 -6.703 1.00 0.00 H +HETATM34034 O HOH B7090 29.266 8.998 14.229 1.00 0.00 O +HETATM34035 H1 HOH B7090 29.491 8.470 14.995 1.00 0.00 H +HETATM34036 H2 HOH B7090 29.343 9.903 14.531 1.00 0.00 H +HETATM34037 O HOH B7091 23.431 -18.688 -11.130 1.00 0.00 O +HETATM34038 H1 HOH B7091 23.446 -18.878 -10.192 1.00 0.00 H +HETATM34039 H2 HOH B7091 23.624 -19.528 -11.548 1.00 0.00 H +HETATM34040 O HOH B7092 30.462 -2.051 2.385 1.00 0.00 O +HETATM34041 H1 HOH B7092 30.746 -2.911 2.693 1.00 0.00 H +HETATM34042 H2 HOH B7092 29.891 -1.724 3.080 1.00 0.00 H +HETATM34043 O HOH B7093 13.474 -15.532 15.686 1.00 0.00 O +HETATM34044 H1 HOH B7093 13.849 -15.447 16.562 1.00 0.00 H +HETATM34045 H2 HOH B7093 12.991 -16.358 15.710 1.00 0.00 H +HETATM34046 O HOH B7094 6.179 2.847 -4.759 1.00 0.00 O +HETATM34047 H1 HOH B7094 5.814 3.252 -5.545 1.00 0.00 H +HETATM34048 H2 HOH B7094 5.485 2.925 -4.104 1.00 0.00 H +HETATM34049 O HOH B7095 26.720 -17.339 14.573 1.00 0.00 O +HETATM34050 H1 HOH B7095 27.257 -17.920 15.112 1.00 0.00 H +HETATM34051 H2 HOH B7095 27.334 -16.683 14.242 1.00 0.00 H +HETATM34052 O HOH B7096 30.317 6.310 10.844 1.00 0.00 O +HETATM34053 H1 HOH B7096 31.089 6.222 10.285 1.00 0.00 H +HETATM34054 H2 HOH B7096 29.649 5.772 10.418 1.00 0.00 H +HETATM34055 O HOH B7097 25.417 7.127 10.148 1.00 0.00 O +HETATM34056 H1 HOH B7097 26.167 6.957 9.578 1.00 0.00 H +HETATM34057 H2 HOH B7097 25.231 8.059 10.027 1.00 0.00 H +HETATM34058 O HOH B7098 34.331 3.050 7.164 1.00 0.00 O +HETATM34059 H1 HOH B7098 35.185 3.451 7.005 1.00 0.00 H +HETATM34060 H2 HOH B7098 33.710 3.620 6.709 1.00 0.00 H +HETATM34061 O HOH B7099 34.554 -0.831 15.968 1.00 0.00 O +HETATM34062 H1 HOH B7099 34.122 -1.156 15.178 1.00 0.00 H +HETATM34063 H2 HOH B7099 35.373 -1.323 16.014 1.00 0.00 H +HETATM34064 O HOH B7100 28.081 2.646 11.242 1.00 0.00 O +HETATM34065 H1 HOH B7100 28.918 3.111 11.262 1.00 0.00 H +HETATM34066 H2 HOH B7100 27.549 3.136 10.615 1.00 0.00 H +HETATM34067 O HOH B7101 35.367 -18.936 9.582 1.00 0.00 O +HETATM34068 H1 HOH B7101 35.600 -19.588 8.921 1.00 0.00 H +HETATM34069 H2 HOH B7101 34.425 -19.051 9.711 1.00 0.00 H +HETATM34070 O HOH B7102 20.242 4.124 15.723 1.00 0.00 O +HETATM34071 H1 HOH B7102 19.384 4.547 15.744 1.00 0.00 H +HETATM34072 H2 HOH B7102 20.717 4.578 15.027 1.00 0.00 H +HETATM34073 O HOH B7103 32.029 -10.057 16.525 1.00 0.00 O +HETATM34074 H1 HOH B7103 32.009 -9.506 17.307 1.00 0.00 H +HETATM34075 H2 HOH B7103 31.881 -9.449 15.800 1.00 0.00 H +HETATM34076 O HOH B7104 34.728 6.246 12.841 1.00 0.00 O +HETATM34077 H1 HOH B7104 34.152 6.300 13.603 1.00 0.00 H +HETATM34078 H2 HOH B7104 34.220 5.761 12.190 1.00 0.00 H +HETATM34079 O HOH B7105 33.057 4.443 11.419 1.00 0.00 O +HETATM34080 H1 HOH B7105 32.242 4.355 10.926 1.00 0.00 H +HETATM34081 H2 HOH B7105 32.996 3.777 12.104 1.00 0.00 H +HETATM34082 O HOH B7106 32.080 -1.943 10.835 1.00 0.00 O +HETATM34083 H1 HOH B7106 32.226 -1.112 10.384 1.00 0.00 H +HETATM34084 H2 HOH B7106 31.145 -2.117 10.724 1.00 0.00 H +HETATM34085 O HOH B7107 32.256 -15.017 17.011 1.00 0.00 O +HETATM34086 H1 HOH B7107 31.432 -15.414 16.729 1.00 0.00 H +HETATM34087 H2 HOH B7107 32.251 -14.147 16.612 1.00 0.00 H +HETATM34088 O HOH B7108 29.505 1.580 14.035 1.00 0.00 O +HETATM34089 H1 HOH B7108 30.191 2.061 13.573 1.00 0.00 H +HETATM34090 H2 HOH B7108 28.721 2.119 13.927 1.00 0.00 H +HETATM34091 O HOH B7109 33.695 -5.177 7.046 1.00 0.00 O +HETATM34092 H1 HOH B7109 33.702 -4.242 6.838 1.00 0.00 H +HETATM34093 H2 HOH B7109 32.817 -5.340 7.389 1.00 0.00 H +HETATM34094 O HOH B7110 31.692 -2.648 15.726 1.00 0.00 O +HETATM34095 H1 HOH B7110 32.382 -3.278 15.521 1.00 0.00 H +HETATM34096 H2 HOH B7110 32.053 -1.802 15.461 1.00 0.00 H +HETATM34097 O HOH B7111 35.534 7.847 8.721 1.00 0.00 O +HETATM34098 H1 HOH B7111 35.004 8.196 9.438 1.00 0.00 H +HETATM34099 H2 HOH B7111 35.670 6.927 8.948 1.00 0.00 H +HETATM34100 O HOH B7112 33.184 3.115 15.310 1.00 0.00 O +HETATM34101 H1 HOH B7112 33.823 3.615 15.817 1.00 0.00 H +HETATM34102 H2 HOH B7112 33.687 2.751 14.582 1.00 0.00 H +HETATM34103 O HOH B7113 33.438 -2.268 13.493 1.00 0.00 O +HETATM34104 H1 HOH B7113 32.988 -1.882 12.742 1.00 0.00 H +HETATM34105 H2 HOH B7113 33.499 -3.200 13.283 1.00 0.00 H +HETATM34106 O HOH B7114 26.451 0.253 11.401 1.00 0.00 O +HETATM34107 H1 HOH B7114 27.070 0.980 11.466 1.00 0.00 H +HETATM34108 H2 HOH B7114 26.438 0.032 10.469 1.00 0.00 H +HETATM34109 O HOH B7115 31.745 -19.509 13.394 1.00 0.00 O +HETATM34110 H1 HOH B7115 31.515 -20.098 12.676 1.00 0.00 H +HETATM34111 H2 HOH B7115 32.538 -19.889 13.772 1.00 0.00 H +HETATM34112 O HOH B7116 29.726 -7.930 16.240 1.00 0.00 O +HETATM34113 H1 HOH B7116 29.333 -7.057 16.232 1.00 0.00 H +HETATM34114 H2 HOH B7116 28.989 -8.523 16.390 1.00 0.00 H +HETATM34115 O HOH B7117 9.424 -17.546 -11.609 1.00 0.00 O +HETATM34116 H1 HOH B7117 8.787 -17.088 -12.158 1.00 0.00 H +HETATM34117 H2 HOH B7117 8.897 -18.132 -11.067 1.00 0.00 H +HETATM34118 O HOH B7118 34.706 1.824 13.349 1.00 0.00 O +HETATM34119 H1 HOH B7118 35.421 1.320 13.738 1.00 0.00 H +HETATM34120 H2 HOH B7118 35.097 2.242 12.582 1.00 0.00 H +HETATM34121 O HOH B7119 32.086 1.917 12.680 1.00 0.00 O +HETATM34122 H1 HOH B7119 32.928 1.500 12.863 1.00 0.00 H +HETATM34123 H2 HOH B7119 31.764 1.472 11.895 1.00 0.00 H +HETATM34124 O HOH B7120 29.898 9.029 11.518 1.00 0.00 O +HETATM34125 H1 HOH B7120 29.915 8.763 12.437 1.00 0.00 H +HETATM34126 H2 HOH B7120 30.098 8.229 11.033 1.00 0.00 H +HETATM34127 O HOH B7121 25.025 2.642 12.093 1.00 0.00 O +HETATM34128 H1 HOH B7121 25.136 1.920 11.474 1.00 0.00 H +HETATM34129 H2 HOH B7121 25.740 2.534 12.719 1.00 0.00 H +HETATM34130 O HOH B7122 26.366 -16.284 7.102 1.00 0.00 O +HETATM34131 H1 HOH B7122 26.491 -16.234 6.155 1.00 0.00 H +HETATM34132 H2 HOH B7122 27.237 -16.133 7.468 1.00 0.00 H +HETATM34133 O HOH B7123 34.648 8.627 11.188 1.00 0.00 O +HETATM34134 H1 HOH B7123 35.490 8.978 11.480 1.00 0.00 H +HETATM34135 H2 HOH B7123 34.474 7.896 11.781 1.00 0.00 H +HETATM34136 O HOH B7124 22.464 -18.976 13.945 1.00 0.00 O +HETATM34137 H1 HOH B7124 23.104 -19.591 14.305 1.00 0.00 H +HETATM34138 H2 HOH B7124 22.751 -18.119 14.260 1.00 0.00 H +HETATM34139 O HOH B7125 22.668 8.226 11.673 1.00 0.00 O +HETATM34140 H1 HOH B7125 23.209 8.320 12.457 1.00 0.00 H +HETATM34141 H2 HOH B7125 22.803 7.320 11.396 1.00 0.00 H +HETATM34142 O HOH B7126 29.248 4.767 8.931 1.00 0.00 O +HETATM34143 H1 HOH B7126 28.480 4.413 8.482 1.00 0.00 H +HETATM34144 H2 HOH B7126 29.778 5.152 8.233 1.00 0.00 H +HETATM34145 O HOH B7127 30.050 -10.770 6.971 1.00 0.00 O +HETATM34146 H1 HOH B7127 30.881 -10.555 7.395 1.00 0.00 H +HETATM34147 H2 HOH B7127 29.382 -10.429 7.566 1.00 0.00 H +HETATM34148 O HOH B7128 8.332 0.975 -12.610 1.00 0.00 O +HETATM34149 H1 HOH B7128 7.491 1.433 -12.601 1.00 0.00 H +HETATM34150 H2 HOH B7128 8.518 0.835 -13.539 1.00 0.00 H +HETATM34151 O HOH B7129 24.202 6.387 6.834 1.00 0.00 O +HETATM34152 H1 HOH B7129 25.025 6.820 7.060 1.00 0.00 H +HETATM34153 H2 HOH B7129 23.563 6.752 7.445 1.00 0.00 H +HETATM34154 O HOH B7130 29.586 -18.519 10.217 1.00 0.00 O +HETATM34155 H1 HOH B7130 28.712 -18.240 10.492 1.00 0.00 H +HETATM34156 H2 HOH B7130 29.629 -19.445 10.456 1.00 0.00 H +HETATM34157 O HOH B7131 34.434 -4.060 15.894 1.00 0.00 O +HETATM34158 H1 HOH B7131 35.043 -3.331 15.779 1.00 0.00 H +HETATM34159 H2 HOH B7131 34.995 -4.831 15.977 1.00 0.00 H +HETATM34160 O HOH B7132 34.986 -13.720 8.597 1.00 0.00 O +HETATM34161 H1 HOH B7132 34.597 -14.015 7.774 1.00 0.00 H +HETATM34162 H2 HOH B7132 34.654 -14.333 9.253 1.00 0.00 H +HETATM34163 O HOH B7133 30.194 7.727 16.443 1.00 0.00 O +HETATM34164 H1 HOH B7133 30.556 6.882 16.177 1.00 0.00 H +HETATM34165 H2 HOH B7133 30.810 8.057 17.097 1.00 0.00 H +HETATM34166 O HOH B7134 27.944 -19.583 -13.125 1.00 0.00 O +HETATM34167 H1 HOH B7134 28.477 -19.860 -12.380 1.00 0.00 H +HETATM34168 H2 HOH B7134 28.580 -19.369 -13.808 1.00 0.00 H +HETATM34169 O HOH B7135 7.692 -17.744 6.495 1.00 0.00 O +HETATM34170 H1 HOH B7135 7.664 -17.085 5.801 1.00 0.00 H +HETATM34171 H2 HOH B7135 7.020 -18.380 6.250 1.00 0.00 H +HETATM34172 O HOH B7136 26.014 4.022 10.059 1.00 0.00 O +HETATM34173 H1 HOH B7136 25.711 4.921 10.185 1.00 0.00 H +HETATM34174 H2 HOH B7136 25.467 3.500 10.646 1.00 0.00 H +HETATM34175 O HOH B7137 6.497 -13.969 -12.240 1.00 0.00 O +HETATM34176 H1 HOH B7137 6.826 -13.515 -13.016 1.00 0.00 H +HETATM34177 H2 HOH B7137 7.241 -13.988 -11.639 1.00 0.00 H +HETATM34178 O HOH B7138 9.749 -6.511 30.616 1.00 0.00 O +HETATM34179 H1 HOH B7138 9.649 -5.762 31.203 1.00 0.00 H +HETATM34180 H2 HOH B7138 10.294 -7.128 31.104 1.00 0.00 H +HETATM34181 O HOH B7139 25.030 -3.182 20.317 1.00 0.00 O +HETATM34182 H1 HOH B7139 24.935 -4.060 20.687 1.00 0.00 H +HETATM34183 H2 HOH B7139 24.265 -3.077 19.752 1.00 0.00 H +HETATM34184 O HOH B7140 12.592 7.088 20.988 1.00 0.00 O +HETATM34185 H1 HOH B7140 11.887 6.531 21.318 1.00 0.00 H +HETATM34186 H2 HOH B7140 12.617 7.827 21.596 1.00 0.00 H +HETATM34187 O HOH B7141 17.513 -8.218 28.936 1.00 0.00 O +HETATM34188 H1 HOH B7141 16.918 -8.941 29.135 1.00 0.00 H +HETATM34189 H2 HOH B7141 18.385 -8.610 28.964 1.00 0.00 H +HETATM34190 O HOH B7142 11.507 -13.217 25.556 1.00 0.00 O +HETATM34191 H1 HOH B7142 11.042 -14.014 25.303 1.00 0.00 H +HETATM34192 H2 HOH B7142 11.531 -12.690 24.757 1.00 0.00 H +HETATM34193 O HOH B7143 20.733 -2.358 32.460 1.00 0.00 O +HETATM34194 H1 HOH B7143 19.922 -2.540 31.985 1.00 0.00 H +HETATM34195 H2 HOH B7143 21.418 -2.414 31.793 1.00 0.00 H +HETATM34196 O HOH B7144 6.264 -6.113 25.391 1.00 0.00 O +HETATM34197 H1 HOH B7144 5.441 -5.793 25.019 1.00 0.00 H +HETATM34198 H2 HOH B7144 6.537 -6.814 24.800 1.00 0.00 H +HETATM34199 O HOH B7145 24.484 -1.573 26.139 1.00 0.00 O +HETATM34200 H1 HOH B7145 24.097 -2.014 26.896 1.00 0.00 H +HETATM34201 H2 HOH B7145 23.777 -1.030 25.791 1.00 0.00 H +HETATM34202 O HOH B7146 16.854 -8.838 22.559 1.00 0.00 O +HETATM34203 H1 HOH B7146 16.270 -8.388 23.169 1.00 0.00 H +HETATM34204 H2 HOH B7146 17.307 -9.489 23.095 1.00 0.00 H +HETATM34205 O HOH B7147 27.708 -10.682 23.191 1.00 0.00 O +HETATM34206 H1 HOH B7147 27.619 -10.448 22.267 1.00 0.00 H +HETATM34207 H2 HOH B7147 28.367 -10.075 23.529 1.00 0.00 H +HETATM34208 O HOH B7148 11.243 -6.500 25.805 1.00 0.00 O +HETATM34209 H1 HOH B7148 11.393 -6.469 26.750 1.00 0.00 H +HETATM34210 H2 HOH B7148 10.382 -6.100 25.685 1.00 0.00 H +HETATM34211 O HOH B7149 34.936 -1.226 32.057 1.00 0.00 O +HETATM34212 H1 HOH B7149 35.276 -0.653 32.745 1.00 0.00 H +HETATM34213 H2 HOH B7149 35.526 -1.088 31.316 1.00 0.00 H +HETATM34214 O HOH B7150 18.559 5.366 31.053 1.00 0.00 O +HETATM34215 H1 HOH B7150 19.492 5.174 30.964 1.00 0.00 H +HETATM34216 H2 HOH B7150 18.152 4.935 30.302 1.00 0.00 H +HETATM34217 O HOH B7151 33.665 -14.623 22.404 1.00 0.00 O +HETATM34218 H1 HOH B7151 32.725 -14.503 22.268 1.00 0.00 H +HETATM34219 H2 HOH B7151 33.844 -15.507 22.085 1.00 0.00 H +HETATM34220 O HOH B7152 23.991 1.173 17.536 1.00 0.00 O +HETATM34221 H1 HOH B7152 23.337 1.863 17.422 1.00 0.00 H +HETATM34222 H2 HOH B7152 23.907 0.631 16.752 1.00 0.00 H +HETATM34223 O HOH B7153 16.313 -4.202 23.520 1.00 0.00 O +HETATM34224 H1 HOH B7153 16.762 -3.361 23.604 1.00 0.00 H +HETATM34225 H2 HOH B7153 15.505 -4.093 24.022 1.00 0.00 H +HETATM34226 O HOH B7154 34.428 -10.247 32.628 1.00 0.00 O +HETATM34227 H1 HOH B7154 33.489 -10.186 32.454 1.00 0.00 H +HETATM34228 H2 HOH B7154 34.485 -10.590 33.520 1.00 0.00 H +HETATM34229 O HOH B7155 8.017 0.584 20.701 1.00 0.00 O +HETATM34230 H1 HOH B7155 8.810 1.120 20.702 1.00 0.00 H +HETATM34231 H2 HOH B7155 8.301 -0.266 21.037 1.00 0.00 H +HETATM34232 O HOH B7156 23.606 -5.730 27.520 1.00 0.00 O +HETATM34233 H1 HOH B7156 22.880 -5.822 26.903 1.00 0.00 H +HETATM34234 H2 HOH B7156 23.332 -6.230 28.289 1.00 0.00 H +HETATM34235 O HOH B7157 19.158 -5.508 17.390 1.00 0.00 O +HETATM34236 H1 HOH B7157 18.529 -6.209 17.561 1.00 0.00 H +HETATM34237 H2 HOH B7157 18.706 -4.923 16.782 1.00 0.00 H +HETATM34238 O HOH B7158 22.561 1.842 30.222 1.00 0.00 O +HETATM34239 H1 HOH B7158 22.906 2.718 30.053 1.00 0.00 H +HETATM34240 H2 HOH B7158 23.291 1.254 30.028 1.00 0.00 H +HETATM34241 O HOH B7159 17.388 2.932 25.398 1.00 0.00 O +HETATM34242 H1 HOH B7159 17.318 3.696 24.827 1.00 0.00 H +HETATM34243 H2 HOH B7159 17.704 2.232 24.826 1.00 0.00 H +HETATM34244 O HOH B7160 20.159 5.863 18.746 1.00 0.00 O +HETATM34245 H1 HOH B7160 20.783 5.857 18.020 1.00 0.00 H +HETATM34246 H2 HOH B7160 20.600 5.378 19.444 1.00 0.00 H +HETATM34247 O HOH B7161 7.217 -12.318 21.993 1.00 0.00 O +HETATM34248 H1 HOH B7161 7.541 -13.106 21.558 1.00 0.00 H +HETATM34249 H2 HOH B7161 8.003 -11.892 22.336 1.00 0.00 H +HETATM34250 O HOH B7162 10.006 -18.491 33.493 1.00 0.00 O +HETATM34251 H1 HOH B7162 9.075 -18.354 33.319 1.00 0.00 H +HETATM34252 H2 HOH B7162 10.396 -18.615 32.628 1.00 0.00 H +HETATM34253 O HOH B7163 20.783 -19.506 25.727 1.00 0.00 O +HETATM34254 H1 HOH B7163 20.393 -18.758 25.275 1.00 0.00 H +HETATM34255 H2 HOH B7163 20.718 -20.226 25.100 1.00 0.00 H +HETATM34256 O HOH B7164 21.047 -6.151 29.950 1.00 0.00 O +HETATM34257 H1 HOH B7164 20.438 -6.205 30.687 1.00 0.00 H +HETATM34258 H2 HOH B7164 20.496 -5.930 29.199 1.00 0.00 H +HETATM34259 O HOH B7165 12.503 6.740 26.613 1.00 0.00 O +HETATM34260 H1 HOH B7165 12.720 7.623 26.911 1.00 0.00 H +HETATM34261 H2 HOH B7165 12.645 6.764 25.667 1.00 0.00 H +HETATM34262 O HOH B7166 34.163 -4.615 24.498 1.00 0.00 O +HETATM34263 H1 HOH B7166 34.077 -4.037 23.740 1.00 0.00 H +HETATM34264 H2 HOH B7166 33.816 -4.105 25.230 1.00 0.00 H +HETATM34265 O HOH B7167 13.982 -13.802 20.357 1.00 0.00 O +HETATM34266 H1 HOH B7167 14.646 -13.280 19.907 1.00 0.00 H +HETATM34267 H2 HOH B7167 13.616 -13.209 21.014 1.00 0.00 H +HETATM34268 O HOH B7168 13.422 -6.416 23.947 1.00 0.00 O +HETATM34269 H1 HOH B7168 12.787 -6.677 24.614 1.00 0.00 H +HETATM34270 H2 HOH B7168 13.993 -7.178 23.848 1.00 0.00 H +HETATM34271 O HOH B7169 14.714 -17.379 29.156 1.00 0.00 O +HETATM34272 H1 HOH B7169 14.894 -16.923 28.334 1.00 0.00 H +HETATM34273 H2 HOH B7169 15.401 -17.080 29.753 1.00 0.00 H +HETATM34274 O HOH B7170 21.479 -6.193 25.866 1.00 0.00 O +HETATM34275 H1 HOH B7170 20.793 -5.620 25.524 1.00 0.00 H +HETATM34276 H2 HOH B7170 21.030 -7.015 26.063 1.00 0.00 H +HETATM34277 O HOH B7171 13.277 -2.885 29.357 1.00 0.00 O +HETATM34278 H1 HOH B7171 12.761 -2.292 29.904 1.00 0.00 H +HETATM34279 H2 HOH B7171 13.242 -3.725 29.815 1.00 0.00 H +HETATM34280 O HOH B7172 28.083 -16.581 19.519 1.00 0.00 O +HETATM34281 H1 HOH B7172 27.310 -16.611 18.955 1.00 0.00 H +HETATM34282 H2 HOH B7172 28.426 -15.694 19.408 1.00 0.00 H +HETATM34283 O HOH B7173 26.857 0.315 31.802 1.00 0.00 O +HETATM34284 H1 HOH B7173 26.504 0.852 32.512 1.00 0.00 H +HETATM34285 H2 HOH B7173 27.576 0.835 31.442 1.00 0.00 H +HETATM34286 O HOH B7174 16.820 6.111 18.413 1.00 0.00 O +HETATM34287 H1 HOH B7174 16.879 7.061 18.515 1.00 0.00 H +HETATM34288 H2 HOH B7174 17.267 5.759 19.182 1.00 0.00 H +HETATM34289 O HOH B7175 10.315 -16.575 29.202 1.00 0.00 O +HETATM34290 H1 HOH B7175 9.462 -16.236 28.928 1.00 0.00 H +HETATM34291 H2 HOH B7175 10.859 -15.795 29.309 1.00 0.00 H +HETATM34292 O HOH B7176 16.994 0.631 29.835 1.00 0.00 O +HETATM34293 H1 HOH B7176 16.973 1.400 29.264 1.00 0.00 H +HETATM34294 H2 HOH B7176 17.915 0.372 29.854 1.00 0.00 H +HETATM34295 O HOH B7177 20.161 -0.660 24.662 1.00 0.00 O +HETATM34296 H1 HOH B7177 19.649 -1.225 25.240 1.00 0.00 H +HETATM34297 H2 HOH B7177 19.535 -0.006 24.350 1.00 0.00 H +HETATM34298 O HOH B7178 10.545 -6.106 22.909 1.00 0.00 O +HETATM34299 H1 HOH B7178 10.871 -6.905 23.324 1.00 0.00 H +HETATM34300 H2 HOH B7178 10.024 -5.678 23.588 1.00 0.00 H +HETATM34301 O HOH B7179 8.628 3.535 21.848 1.00 0.00 O +HETATM34302 H1 HOH B7179 8.188 2.945 22.460 1.00 0.00 H +HETATM34303 H2 HOH B7179 9.419 3.064 21.586 1.00 0.00 H +HETATM34304 O HOH B7180 15.019 -14.188 30.415 1.00 0.00 O +HETATM34305 H1 HOH B7180 14.096 -14.365 30.596 1.00 0.00 H +HETATM34306 H2 HOH B7180 15.173 -14.576 29.554 1.00 0.00 H +HETATM34307 O HOH B7181 12.087 -1.139 31.066 1.00 0.00 O +HETATM34308 H1 HOH B7181 11.425 -1.230 31.751 1.00 0.00 H +HETATM34309 H2 HOH B7181 12.718 -0.515 31.424 1.00 0.00 H +HETATM34310 O HOH B7182 18.355 -15.444 29.890 1.00 0.00 O +HETATM34311 H1 HOH B7182 19.184 -15.910 29.778 1.00 0.00 H +HETATM34312 H2 HOH B7182 17.998 -15.785 30.711 1.00 0.00 H +HETATM34313 O HOH B7183 16.547 -4.671 28.756 1.00 0.00 O +HETATM34314 H1 HOH B7183 15.699 -5.078 28.580 1.00 0.00 H +HETATM34315 H2 HOH B7183 16.357 -3.734 28.811 1.00 0.00 H +HETATM34316 O HOH B7184 16.906 -11.534 26.205 1.00 0.00 O +HETATM34317 H1 HOH B7184 16.969 -12.243 26.846 1.00 0.00 H +HETATM34318 H2 HOH B7184 16.301 -10.907 26.599 1.00 0.00 H +HETATM34319 O HOH B7185 21.318 -1.579 21.404 1.00 0.00 O +HETATM34320 H1 HOH B7185 21.495 -1.583 20.464 1.00 0.00 H +HETATM34321 H2 HOH B7185 21.876 -2.273 21.756 1.00 0.00 H +HETATM34322 O HOH B7186 11.635 -19.306 21.318 1.00 0.00 O +HETATM34323 H1 HOH B7186 12.484 -19.715 21.149 1.00 0.00 H +HETATM34324 H2 HOH B7186 11.789 -18.371 21.186 1.00 0.00 H +HETATM34325 O HOH B7187 15.040 -11.465 23.419 1.00 0.00 O +HETATM34326 H1 HOH B7187 15.529 -11.731 24.198 1.00 0.00 H +HETATM34327 H2 HOH B7187 15.647 -10.904 22.936 1.00 0.00 H +HETATM34328 O HOH B7188 16.596 -1.790 32.821 1.00 0.00 O +HETATM34329 H1 HOH B7188 17.231 -2.303 32.321 1.00 0.00 H +HETATM34330 H2 HOH B7188 15.767 -2.253 32.704 1.00 0.00 H +HETATM34331 O HOH B7189 14.701 -10.105 26.834 1.00 0.00 O +HETATM34332 H1 HOH B7189 14.937 -9.865 27.730 1.00 0.00 H +HETATM34333 H2 HOH B7189 13.768 -10.316 26.880 1.00 0.00 H +HETATM34334 O HOH B7190 14.291 2.899 22.582 1.00 0.00 O +HETATM34335 H1 HOH B7190 14.792 2.517 23.303 1.00 0.00 H +HETATM34336 H2 HOH B7190 14.933 3.024 21.883 1.00 0.00 H +HETATM34337 O HOH B7191 17.819 -17.159 23.504 1.00 0.00 O +HETATM34338 H1 HOH B7191 18.211 -16.679 24.234 1.00 0.00 H +HETATM34339 H2 HOH B7191 18.454 -17.846 23.299 1.00 0.00 H +HETATM34340 O HOH B7192 8.392 -9.865 32.794 1.00 0.00 O +HETATM34341 H1 HOH B7192 7.826 -9.393 32.183 1.00 0.00 H +HETATM34342 H2 HOH B7192 7.786 -10.318 33.381 1.00 0.00 H +HETATM34343 O HOH B7193 12.893 -14.699 27.625 1.00 0.00 O +HETATM34344 H1 HOH B7193 12.278 -14.121 27.173 1.00 0.00 H +HETATM34345 H2 HOH B7193 13.269 -15.240 26.931 1.00 0.00 H +HETATM34346 O HOH B7194 10.118 -15.871 25.466 1.00 0.00 O +HETATM34347 H1 HOH B7194 9.447 -16.509 25.706 1.00 0.00 H +HETATM34348 H2 HOH B7194 10.380 -16.119 24.580 1.00 0.00 H +HETATM34349 O HOH B7195 23.834 -8.989 27.947 1.00 0.00 O +HETATM34350 H1 HOH B7195 24.418 -9.028 27.190 1.00 0.00 H +HETATM34351 H2 HOH B7195 22.957 -9.092 27.580 1.00 0.00 H +HETATM34352 O HOH B7196 18.244 -17.444 19.501 1.00 0.00 O +HETATM34353 H1 HOH B7196 17.876 -17.074 18.699 1.00 0.00 H +HETATM34354 H2 HOH B7196 18.903 -16.807 19.779 1.00 0.00 H +HETATM34355 O HOH B7197 19.233 -10.493 20.023 1.00 0.00 O +HETATM34356 H1 HOH B7197 19.710 -11.240 20.383 1.00 0.00 H +HETATM34357 H2 HOH B7197 19.849 -9.762 20.086 1.00 0.00 H +HETATM34358 O HOH B7198 16.309 -8.901 17.330 1.00 0.00 O +HETATM34359 H1 HOH B7198 16.591 -8.221 16.718 1.00 0.00 H +HETATM34360 H2 HOH B7198 16.222 -8.447 18.169 1.00 0.00 H +HETATM34361 O HOH B7199 11.826 8.600 24.247 1.00 0.00 O +HETATM34362 H1 HOH B7199 11.251 9.136 24.792 1.00 0.00 H +HETATM34363 H2 HOH B7199 12.567 9.171 24.044 1.00 0.00 H +HETATM34364 O HOH B7200 21.267 -13.574 25.842 1.00 0.00 O +HETATM34365 H1 HOH B7200 21.248 -13.574 26.799 1.00 0.00 H +HETATM34366 H2 HOH B7200 22.169 -13.340 25.621 1.00 0.00 H +HETATM34367 O HOH B7201 21.791 0.142 26.696 1.00 0.00 O +HETATM34368 H1 HOH B7201 21.525 -0.082 25.805 1.00 0.00 H +HETATM34369 H2 HOH B7201 21.423 -0.555 27.239 1.00 0.00 H +HETATM34370 O HOH B7202 24.465 -0.497 30.544 1.00 0.00 O +HETATM34371 H1 HOH B7202 25.281 -0.378 31.029 1.00 0.00 H +HETATM34372 H2 HOH B7202 24.671 -0.215 29.653 1.00 0.00 H +HETATM34373 O HOH B7203 12.985 -5.238 30.961 1.00 0.00 O +HETATM34374 H1 HOH B7203 12.369 -5.525 31.635 1.00 0.00 H +HETATM34375 H2 HOH B7203 13.340 -6.051 30.600 1.00 0.00 H +HETATM34376 O HOH B7204 27.787 -8.205 25.549 1.00 0.00 O +HETATM34377 H1 HOH B7204 27.831 -7.254 25.457 1.00 0.00 H +HETATM34378 H2 HOH B7204 28.446 -8.537 24.939 1.00 0.00 H +HETATM34379 O HOH B7205 7.204 -18.349 29.234 1.00 0.00 O +HETATM34380 H1 HOH B7205 7.298 -18.788 28.389 1.00 0.00 H +HETATM34381 H2 HOH B7205 7.409 -17.432 29.053 1.00 0.00 H +HETATM34382 O HOH B7206 18.259 -7.040 31.189 1.00 0.00 O +HETATM34383 H1 HOH B7206 17.891 -6.848 30.326 1.00 0.00 H +HETATM34384 H2 HOH B7206 18.610 -7.927 31.108 1.00 0.00 H +HETATM34385 O HOH B7207 15.771 -11.642 19.801 1.00 0.00 O +HETATM34386 H1 HOH B7207 16.428 -11.581 19.108 1.00 0.00 H +HETATM34387 H2 HOH B7207 16.222 -11.333 20.587 1.00 0.00 H +HETATM34388 O HOH B7208 8.543 -3.731 31.218 1.00 0.00 O +HETATM34389 H1 HOH B7208 9.156 -3.081 31.560 1.00 0.00 H +HETATM34390 H2 HOH B7208 7.873 -3.811 31.897 1.00 0.00 H +HETATM34391 O HOH B7209 15.601 -18.565 26.021 1.00 0.00 O +HETATM34392 H1 HOH B7209 16.514 -18.402 25.784 1.00 0.00 H +HETATM34393 H2 HOH B7209 15.644 -18.931 26.904 1.00 0.00 H +HETATM34394 O HOH B7210 18.144 -10.794 23.899 1.00 0.00 O +HETATM34395 H1 HOH B7210 18.552 -11.230 23.150 1.00 0.00 H +HETATM34396 H2 HOH B7210 18.246 -11.413 24.622 1.00 0.00 H +HETATM34397 O HOH B7211 26.310 -5.631 27.713 1.00 0.00 O +HETATM34398 H1 HOH B7211 26.098 -5.214 28.548 1.00 0.00 H +HETATM34399 H2 HOH B7211 25.459 -5.830 27.322 1.00 0.00 H +HETATM34400 O HOH B7212 22.962 -18.871 34.227 1.00 0.00 O +HETATM34401 H1 HOH B7212 22.774 -18.021 34.625 1.00 0.00 H +HETATM34402 H2 HOH B7212 22.220 -19.422 34.475 1.00 0.00 H +HETATM34403 O HOH B7213 9.985 4.463 29.988 1.00 0.00 O +HETATM34404 H1 HOH B7213 10.810 4.895 29.765 1.00 0.00 H +HETATM34405 H2 HOH B7213 9.502 5.114 30.496 1.00 0.00 H +HETATM34406 O HOH B7214 11.714 -5.328 28.298 1.00 0.00 O +HETATM34407 H1 HOH B7214 11.095 -4.809 27.785 1.00 0.00 H +HETATM34408 H2 HOH B7214 11.624 -4.994 29.191 1.00 0.00 H +HETATM34409 O HOH B7215 19.069 -4.013 25.359 1.00 0.00 O +HETATM34410 H1 HOH B7215 19.007 -4.245 24.433 1.00 0.00 H +HETATM34411 H2 HOH B7215 18.408 -3.332 25.481 1.00 0.00 H +HETATM34412 O HOH B7216 14.130 -16.048 25.467 1.00 0.00 O +HETATM34413 H1 HOH B7216 14.491 -15.732 24.639 1.00 0.00 H +HETATM34414 H2 HOH B7216 14.609 -16.858 25.644 1.00 0.00 H +HETATM34415 O HOH B7217 11.526 5.987 32.639 1.00 0.00 O +HETATM34416 H1 HOH B7217 10.605 6.215 32.514 1.00 0.00 H +HETATM34417 H2 HOH B7217 11.884 5.941 31.753 1.00 0.00 H +HETATM34418 O HOH B7218 9.800 -12.146 23.413 1.00 0.00 O +HETATM34419 H1 HOH B7218 9.228 -11.855 24.123 1.00 0.00 H +HETATM34420 H2 HOH B7218 9.951 -11.360 22.888 1.00 0.00 H +HETATM34421 O HOH B7219 9.175 9.009 31.243 1.00 0.00 O +HETATM34422 H1 HOH B7219 9.081 8.545 30.411 1.00 0.00 H +HETATM34423 H2 HOH B7219 9.706 9.777 31.031 1.00 0.00 H +HETATM34424 O HOH B7220 13.274 -4.597 17.416 1.00 0.00 O +HETATM34425 H1 HOH B7220 13.766 -5.280 17.871 1.00 0.00 H +HETATM34426 H2 HOH B7220 13.778 -3.797 17.566 1.00 0.00 H +HETATM34427 O HOH B7221 15.400 -17.302 22.496 1.00 0.00 O +HETATM34428 H1 HOH B7221 16.249 -17.451 22.914 1.00 0.00 H +HETATM34429 H2 HOH B7221 15.428 -17.831 21.699 1.00 0.00 H +HETATM34430 O HOH B7222 14.654 -3.787 32.465 1.00 0.00 O +HETATM34431 H1 HOH B7222 14.357 -4.176 33.287 1.00 0.00 H +HETATM34432 H2 HOH B7222 14.031 -4.105 31.811 1.00 0.00 H +HETATM34433 O HOH B7223 25.404 -3.165 23.648 1.00 0.00 O +HETATM34434 H1 HOH B7223 25.254 -2.390 23.108 1.00 0.00 H +HETATM34435 H2 HOH B7223 24.758 -3.097 24.351 1.00 0.00 H +HETATM34436 O HOH B7224 30.555 -4.866 26.442 1.00 0.00 O +HETATM34437 H1 HOH B7224 30.944 -5.599 26.920 1.00 0.00 H +HETATM34438 H2 HOH B7224 30.956 -4.905 25.574 1.00 0.00 H +HETATM34439 O HOH B7225 11.370 -8.636 29.141 1.00 0.00 O +HETATM34440 H1 HOH B7225 11.138 -8.417 30.044 1.00 0.00 H +HETATM34441 H2 HOH B7225 12.213 -8.206 29.000 1.00 0.00 H +HETATM34442 O HOH B7226 34.699 -17.818 30.435 1.00 0.00 O +HETATM34443 H1 HOH B7226 34.818 -17.463 31.316 1.00 0.00 H +HETATM34444 H2 HOH B7226 35.588 -17.959 30.110 1.00 0.00 H +HETATM34445 O HOH B7227 20.975 -12.324 30.425 1.00 0.00 O +HETATM34446 H1 HOH B7227 21.134 -13.044 29.815 1.00 0.00 H +HETATM34447 H2 HOH B7227 21.848 -12.058 30.714 1.00 0.00 H +HETATM34448 O HOH B7228 19.570 7.561 28.060 1.00 0.00 O +HETATM34449 H1 HOH B7228 19.240 7.451 28.952 1.00 0.00 H +HETATM34450 H2 HOH B7228 18.841 7.957 27.582 1.00 0.00 H +HETATM34451 O HOH B7229 8.104 -6.753 28.372 1.00 0.00 O +HETATM34452 H1 HOH B7229 8.595 -6.868 29.186 1.00 0.00 H +HETATM34453 H2 HOH B7229 8.021 -5.804 28.275 1.00 0.00 H +HETATM34454 O HOH B7230 9.709 -9.214 27.046 1.00 0.00 O +HETATM34455 H1 HOH B7230 8.986 -8.603 27.183 1.00 0.00 H +HETATM34456 H2 HOH B7230 10.315 -9.034 27.766 1.00 0.00 H +HETATM34457 O HOH B7231 8.098 -17.917 26.341 1.00 0.00 O +HETATM34458 H1 HOH B7231 7.549 -17.179 26.074 1.00 0.00 H +HETATM34459 H2 HOH B7231 7.510 -18.672 26.322 1.00 0.00 H +HETATM34460 O HOH B7232 8.648 -4.096 28.451 1.00 0.00 O +HETATM34461 H1 HOH B7232 8.603 -4.026 29.405 1.00 0.00 H +HETATM34462 H2 HOH B7232 8.737 -3.192 28.148 1.00 0.00 H +HETATM34463 O HOH B7233 15.123 -4.255 20.729 1.00 0.00 O +HETATM34464 H1 HOH B7233 15.394 -4.387 21.638 1.00 0.00 H +HETATM34465 H2 HOH B7233 15.534 -3.429 20.474 1.00 0.00 H +HETATM34466 O HOH B7234 13.673 -1.902 34.125 1.00 0.00 O +HETATM34467 H1 HOH B7234 13.441 -2.609 34.727 1.00 0.00 H +HETATM34468 H2 HOH B7234 13.870 -2.345 33.300 1.00 0.00 H +HETATM34469 O HOH B7235 13.648 -19.135 30.918 1.00 0.00 O +HETATM34470 H1 HOH B7235 13.815 -18.382 30.351 1.00 0.00 H +HETATM34471 H2 HOH B7235 14.213 -18.992 31.679 1.00 0.00 H +HETATM34472 O HOH B7236 17.958 3.253 20.887 1.00 0.00 O +HETATM34473 H1 HOH B7236 17.199 2.737 20.616 1.00 0.00 H +HETATM34474 H2 HOH B7236 18.703 2.820 20.471 1.00 0.00 H +HETATM34475 O HOH B7237 9.484 8.081 22.965 1.00 0.00 O +HETATM34476 H1 HOH B7237 9.161 8.936 22.680 1.00 0.00 H +HETATM34477 H2 HOH B7237 10.368 8.253 23.287 1.00 0.00 H +HETATM34478 O HOH B7238 24.619 -11.839 22.824 1.00 0.00 O +HETATM34479 H1 HOH B7238 25.537 -11.808 23.095 1.00 0.00 H +HETATM34480 H2 HOH B7238 24.473 -12.751 22.575 1.00 0.00 H +HETATM34481 O HOH B7239 11.431 -4.108 21.167 1.00 0.00 O +HETATM34482 H1 HOH B7239 12.223 -4.544 20.853 1.00 0.00 H +HETATM34483 H2 HOH B7239 11.246 -4.525 22.009 1.00 0.00 H +HETATM34484 O HOH B7240 21.263 -8.535 20.578 1.00 0.00 O +HETATM34485 H1 HOH B7240 22.083 -9.012 20.701 1.00 0.00 H +HETATM34486 H2 HOH B7240 21.092 -8.127 21.428 1.00 0.00 H +HETATM34487 O HOH B7241 19.249 -5.128 28.111 1.00 0.00 O +HETATM34488 H1 HOH B7241 18.464 -4.816 28.561 1.00 0.00 H +HETATM34489 H2 HOH B7241 19.129 -4.855 27.202 1.00 0.00 H +HETATM34490 O HOH B7242 12.363 -9.777 33.767 1.00 0.00 O +HETATM34491 H1 HOH B7242 13.299 -9.974 33.729 1.00 0.00 H +HETATM34492 H2 HOH B7242 11.959 -10.588 34.076 1.00 0.00 H +HETATM34493 O HOH B7243 14.516 0.230 18.454 1.00 0.00 O +HETATM34494 H1 HOH B7243 13.911 -0.408 18.832 1.00 0.00 H +HETATM34495 H2 HOH B7243 14.400 1.016 18.988 1.00 0.00 H +HETATM34496 O HOH B7244 19.072 -19.622 21.980 1.00 0.00 O +HETATM34497 H1 HOH B7244 19.889 -19.643 22.477 1.00 0.00 H +HETATM34498 H2 HOH B7244 19.346 -19.676 21.064 1.00 0.00 H +HETATM34499 O HOH B7245 13.759 -2.864 26.539 1.00 0.00 O +HETATM34500 H1 HOH B7245 13.740 -1.946 26.266 1.00 0.00 H +HETATM34501 H2 HOH B7245 13.625 -2.835 27.486 1.00 0.00 H +HETATM34502 O HOH B7246 17.489 -11.315 17.673 1.00 0.00 O +HETATM34503 H1 HOH B7246 17.101 -10.484 17.401 1.00 0.00 H +HETATM34504 H2 HOH B7246 18.433 -11.160 17.647 1.00 0.00 H +HETATM34505 O HOH B7247 14.410 -5.359 27.367 1.00 0.00 O +HETATM34506 H1 HOH B7247 13.527 -5.514 27.704 1.00 0.00 H +HETATM34507 H2 HOH B7247 14.358 -4.500 26.947 1.00 0.00 H +HETATM34508 O HOH B7248 31.404 -4.609 32.450 1.00 0.00 O +HETATM34509 H1 HOH B7248 32.223 -4.734 31.971 1.00 0.00 H +HETATM34510 H2 HOH B7248 31.459 -5.222 33.183 1.00 0.00 H +HETATM34511 O HOH B7249 20.360 -15.156 23.591 1.00 0.00 O +HETATM34512 H1 HOH B7249 20.916 -15.932 23.522 1.00 0.00 H +HETATM34513 H2 HOH B7249 20.896 -14.517 24.061 1.00 0.00 H +HETATM34514 O HOH B7250 33.081 -7.705 29.506 1.00 0.00 O +HETATM34515 H1 HOH B7250 32.596 -8.525 29.593 1.00 0.00 H +HETATM34516 H2 HOH B7250 33.944 -7.969 29.187 1.00 0.00 H +HETATM34517 O HOH B7251 25.432 -9.233 25.674 1.00 0.00 O +HETATM34518 H1 HOH B7251 26.335 -8.924 25.596 1.00 0.00 H +HETATM34519 H2 HOH B7251 24.917 -8.597 25.177 1.00 0.00 H +HETATM34520 O HOH B7252 19.304 -8.146 25.166 1.00 0.00 O +HETATM34521 H1 HOH B7252 18.586 -7.739 25.652 1.00 0.00 H +HETATM34522 H2 HOH B7252 19.019 -9.049 25.029 1.00 0.00 H +HETATM34523 O HOH B7253 10.060 -20.216 26.007 1.00 0.00 O +HETATM34524 H1 HOH B7253 10.582 -19.857 26.724 1.00 0.00 H +HETATM34525 H2 HOH B7253 9.336 -19.598 25.904 1.00 0.00 H +HETATM34526 O HOH B7254 8.826 -4.899 24.850 1.00 0.00 O +HETATM34527 H1 HOH B7254 8.228 -4.772 24.114 1.00 0.00 H +HETATM34528 H2 HOH B7254 8.354 -5.479 25.446 1.00 0.00 H +HETATM34529 O HOH B7255 19.120 -9.938 32.276 1.00 0.00 O +HETATM34530 H1 HOH B7255 19.746 -9.224 32.396 1.00 0.00 H +HETATM34531 H2 HOH B7255 19.639 -10.651 31.901 1.00 0.00 H +HETATM34532 O HOH B7256 34.430 -13.434 31.972 1.00 0.00 O +HETATM34533 H1 HOH B7256 34.223 -13.846 31.134 1.00 0.00 H +HETATM34534 H2 HOH B7256 33.606 -13.035 32.253 1.00 0.00 H +HETATM34535 O HOH B7257 7.822 -17.753 31.875 1.00 0.00 O +HETATM34536 H1 HOH B7257 7.614 -18.171 31.039 1.00 0.00 H +HETATM34537 H2 HOH B7257 8.387 -17.016 31.640 1.00 0.00 H +HETATM34538 O HOH B7258 25.982 -18.994 31.249 1.00 0.00 O +HETATM34539 H1 HOH B7258 26.873 -19.121 30.923 1.00 0.00 H +HETATM34540 H2 HOH B7258 25.956 -18.077 31.524 1.00 0.00 H +HETATM34541 O HOH B7259 18.581 -1.995 21.566 1.00 0.00 O +HETATM34542 H1 HOH B7259 18.454 -1.708 22.470 1.00 0.00 H +HETATM34543 H2 HOH B7259 19.514 -1.859 21.400 1.00 0.00 H +HETATM34544 O HOH B7260 16.836 -6.955 26.486 1.00 0.00 O +HETATM34545 H1 HOH B7260 17.121 -7.000 27.398 1.00 0.00 H +HETATM34546 H2 HOH B7260 16.097 -6.347 26.495 1.00 0.00 H +HETATM34547 O HOH B7261 10.917 -3.589 18.099 1.00 0.00 O +HETATM34548 H1 HOH B7261 11.826 -3.785 18.328 1.00 0.00 H +HETATM34549 H2 HOH B7261 10.723 -4.175 17.368 1.00 0.00 H +HETATM34550 O HOH B7262 11.589 -18.890 27.694 1.00 0.00 O +HETATM34551 H1 HOH B7262 12.337 -18.295 27.738 1.00 0.00 H +HETATM34552 H2 HOH B7262 10.830 -18.336 27.878 1.00 0.00 H +HETATM34553 O HOH B7263 19.665 -10.884 26.887 1.00 0.00 O +HETATM34554 H1 HOH B7263 18.714 -10.958 26.805 1.00 0.00 H +HETATM34555 H2 HOH B7263 20.005 -11.667 26.453 1.00 0.00 H +HETATM34556 O HOH B7264 23.554 -6.291 30.995 1.00 0.00 O +HETATM34557 H1 HOH B7264 22.601 -6.271 31.075 1.00 0.00 H +HETATM34558 H2 HOH B7264 23.873 -6.042 31.863 1.00 0.00 H +HETATM34559 O HOH B7265 23.592 -15.408 17.189 1.00 0.00 O +HETATM34560 H1 HOH B7265 22.680 -15.140 17.305 1.00 0.00 H +HETATM34561 H2 HOH B7265 23.826 -15.827 18.018 1.00 0.00 H +HETATM34562 O HOH B7266 11.710 -8.430 19.981 1.00 0.00 O +HETATM34563 H1 HOH B7266 10.890 -7.937 19.944 1.00 0.00 H +HETATM34564 H2 HOH B7266 12.348 -7.808 20.330 1.00 0.00 H +HETATM34565 O HOH B7267 21.724 -9.439 26.437 1.00 0.00 O +HETATM34566 H1 HOH B7267 20.935 -9.828 26.814 1.00 0.00 H +HETATM34567 H2 HOH B7267 21.961 -10.024 25.718 1.00 0.00 H +HETATM34568 O HOH B7268 17.508 -8.245 19.995 1.00 0.00 O +HETATM34569 H1 HOH B7268 17.224 -8.223 20.908 1.00 0.00 H +HETATM34570 H2 HOH B7268 17.912 -9.106 19.889 1.00 0.00 H +HETATM34571 O HOH B7269 16.231 -2.009 29.173 1.00 0.00 O +HETATM34572 H1 HOH B7269 15.299 -2.172 29.316 1.00 0.00 H +HETATM34573 H2 HOH B7269 16.312 -1.055 29.178 1.00 0.00 H +HETATM34574 O HOH B7270 22.430 0.381 32.824 1.00 0.00 O +HETATM34575 H1 HOH B7270 23.169 -0.213 32.693 1.00 0.00 H +HETATM34576 H2 HOH B7270 22.348 0.850 31.993 1.00 0.00 H +HETATM34577 O HOH B7271 12.010 -16.308 23.133 1.00 0.00 O +HETATM34578 H1 HOH B7271 12.452 -16.025 23.933 1.00 0.00 H +HETATM34579 H2 HOH B7271 12.405 -15.778 22.440 1.00 0.00 H +HETATM34580 O HOH B7272 26.621 -3.369 18.341 1.00 0.00 O +HETATM34581 H1 HOH B7272 26.978 -2.495 18.182 1.00 0.00 H +HETATM34582 H2 HOH B7272 26.033 -3.256 19.087 1.00 0.00 H +HETATM34583 O HOH B7273 32.781 -7.099 33.385 1.00 0.00 O +HETATM34584 H1 HOH B7273 33.129 -7.685 34.057 1.00 0.00 H +HETATM34585 H2 HOH B7273 32.099 -7.611 32.950 1.00 0.00 H +HETATM34586 O HOH B7274 34.110 -9.251 26.496 1.00 0.00 O +HETATM34587 H1 HOH B7274 34.524 -9.011 27.325 1.00 0.00 H +HETATM34588 H2 HOH B7274 34.530 -8.688 25.846 1.00 0.00 H +HETATM34589 O HOH B7275 20.527 6.383 25.722 1.00 0.00 O +HETATM34590 H1 HOH B7275 20.464 6.639 26.643 1.00 0.00 H +HETATM34591 H2 HOH B7275 20.475 5.427 25.735 1.00 0.00 H +HETATM34592 O HOH B7276 12.060 -10.945 26.523 1.00 0.00 O +HETATM34593 H1 HOH B7276 11.282 -10.390 26.466 1.00 0.00 H +HETATM34594 H2 HOH B7276 11.821 -11.743 26.051 1.00 0.00 H +HETATM34595 O HOH B7277 23.602 -9.990 21.195 1.00 0.00 O +HETATM34596 H1 HOH B7277 24.192 -9.246 21.320 1.00 0.00 H +HETATM34597 H2 HOH B7277 23.854 -10.613 21.876 1.00 0.00 H +HETATM34598 O HOH B7278 20.192 -8.854 29.360 1.00 0.00 O +HETATM34599 H1 HOH B7278 20.941 -8.264 29.271 1.00 0.00 H +HETATM34600 H2 HOH B7278 20.470 -9.661 28.926 1.00 0.00 H +HETATM34601 O HOH B7279 11.523 -0.837 27.352 1.00 0.00 O +HETATM34602 H1 HOH B7279 10.860 -0.592 27.997 1.00 0.00 H +HETATM34603 H2 HOH B7279 11.051 -1.373 26.715 1.00 0.00 H +HETATM34604 O HOH B7280 16.161 -15.349 27.940 1.00 0.00 O +HETATM34605 H1 HOH B7280 16.075 -14.678 27.262 1.00 0.00 H +HETATM34606 H2 HOH B7280 17.008 -15.171 28.348 1.00 0.00 H +HETATM34607 O HOH B7281 14.001 3.278 30.041 1.00 0.00 O +HETATM34608 H1 HOH B7281 14.792 3.748 29.777 1.00 0.00 H +HETATM34609 H2 HOH B7281 13.282 3.812 29.704 1.00 0.00 H +HETATM34610 O HOH B7282 13.630 -6.385 21.142 1.00 0.00 O +HETATM34611 H1 HOH B7282 14.312 -5.771 20.871 1.00 0.00 H +HETATM34612 H2 HOH B7282 13.554 -6.258 22.088 1.00 0.00 H +HETATM34613 O HOH B7283 14.220 -0.178 28.512 1.00 0.00 O +HETATM34614 H1 HOH B7283 13.320 -0.503 28.477 1.00 0.00 H +HETATM34615 H2 HOH B7283 14.129 0.769 28.620 1.00 0.00 H +HETATM34616 O HOH B7284 14.134 9.364 21.575 1.00 0.00 O +HETATM34617 H1 HOH B7284 14.888 9.630 21.048 1.00 0.00 H +HETATM34618 H2 HOH B7284 14.290 9.760 22.432 1.00 0.00 H +HETATM34619 O HOH B7285 9.666 7.070 26.808 1.00 0.00 O +HETATM34620 H1 HOH B7285 10.601 6.862 26.810 1.00 0.00 H +HETATM34621 H2 HOH B7285 9.628 8.001 26.590 1.00 0.00 H +HETATM34622 O HOH B7286 23.485 -14.389 23.175 1.00 0.00 O +HETATM34623 H1 HOH B7286 24.402 -14.574 22.973 1.00 0.00 H +HETATM34624 H2 HOH B7286 22.996 -14.779 22.451 1.00 0.00 H +HETATM34625 O HOH B7287 30.449 -12.756 25.465 1.00 0.00 O +HETATM34626 H1 HOH B7287 30.559 -13.455 24.820 1.00 0.00 H +HETATM34627 H2 HOH B7287 31.127 -12.118 25.245 1.00 0.00 H +HETATM34628 O HOH B7288 15.278 -8.344 24.731 1.00 0.00 O +HETATM34629 H1 HOH B7288 16.032 -7.908 25.128 1.00 0.00 H +HETATM34630 H2 HOH B7288 14.906 -8.872 25.437 1.00 0.00 H +HETATM34631 O HOH B7289 23.967 -11.550 33.871 1.00 0.00 O +HETATM34632 H1 HOH B7289 23.823 -10.735 34.352 1.00 0.00 H +HETATM34633 H2 HOH B7289 24.883 -11.770 34.040 1.00 0.00 H +HETATM34634 O HOH B7290 13.452 -10.481 18.757 1.00 0.00 O +HETATM34635 H1 HOH B7290 14.327 -10.791 18.989 1.00 0.00 H +HETATM34636 H2 HOH B7290 12.998 -10.392 19.595 1.00 0.00 H +HETATM34637 O HOH B7291 32.761 -6.696 23.431 1.00 0.00 O +HETATM34638 H1 HOH B7291 31.841 -6.462 23.309 1.00 0.00 H +HETATM34639 H2 HOH B7291 33.159 -5.912 23.809 1.00 0.00 H +HETATM34640 O HOH B7292 11.004 -14.335 21.395 1.00 0.00 O +HETATM34641 H1 HOH B7292 11.566 -13.593 21.172 1.00 0.00 H +HETATM34642 H2 HOH B7292 10.755 -14.182 22.307 1.00 0.00 H +HETATM34643 O HOH B7293 29.215 -8.910 20.196 1.00 0.00 O +HETATM34644 H1 HOH B7293 28.323 -8.564 20.178 1.00 0.00 H +HETATM34645 H2 HOH B7293 29.740 -8.242 19.755 1.00 0.00 H +HETATM34646 O HOH B7294 25.755 -2.772 34.112 1.00 0.00 O +HETATM34647 H1 HOH B7294 26.485 -2.169 33.973 1.00 0.00 H +HETATM34648 H2 HOH B7294 25.893 -3.117 34.994 1.00 0.00 H +HETATM34649 O HOH B7295 23.351 -11.171 31.386 1.00 0.00 O +HETATM34650 H1 HOH B7295 23.836 -10.346 31.388 1.00 0.00 H +HETATM34651 H2 HOH B7295 23.391 -11.475 32.293 1.00 0.00 H +HETATM34652 O HOH B7296 22.687 -15.895 20.549 1.00 0.00 O +HETATM34653 H1 HOH B7296 22.951 -16.758 20.868 1.00 0.00 H +HETATM34654 H2 HOH B7296 21.961 -16.073 19.950 1.00 0.00 H +HETATM34655 O HOH B7297 14.928 -15.437 33.534 1.00 0.00 O +HETATM34656 H1 HOH B7297 14.106 -15.420 33.044 1.00 0.00 H +HETATM34657 H2 HOH B7297 14.659 -15.476 34.452 1.00 0.00 H +HETATM34658 O HOH B7298 15.913 -10.299 29.453 1.00 0.00 O +HETATM34659 H1 HOH B7298 16.469 -11.071 29.345 1.00 0.00 H +HETATM34660 H2 HOH B7298 15.811 -10.208 30.401 1.00 0.00 H +HETATM34661 O HOH B7299 34.459 -12.914 19.143 1.00 0.00 O +HETATM34662 H1 HOH B7299 34.498 -13.208 20.053 1.00 0.00 H +HETATM34663 H2 HOH B7299 35.168 -13.389 18.708 1.00 0.00 H +HETATM34664 O HOH B7300 27.205 -10.093 30.413 1.00 0.00 O +HETATM34665 H1 HOH B7300 26.430 -9.671 30.784 1.00 0.00 H +HETATM34666 H2 HOH B7300 27.328 -9.667 29.565 1.00 0.00 H +HETATM34667 O HOH B7301 8.656 -1.918 18.288 1.00 0.00 O +HETATM34668 H1 HOH B7301 8.785 -0.970 18.317 1.00 0.00 H +HETATM34669 H2 HOH B7301 9.501 -2.267 18.007 1.00 0.00 H +HETATM34670 O HOH B7302 9.183 -7.404 20.130 1.00 0.00 O +HETATM34671 H1 HOH B7302 8.350 -7.772 20.427 1.00 0.00 H +HETATM34672 H2 HOH B7302 9.090 -6.461 20.266 1.00 0.00 H +HETATM34673 O HOH B7303 25.744 -16.349 31.882 1.00 0.00 O +HETATM34674 H1 HOH B7303 26.236 -15.685 31.399 1.00 0.00 H +HETATM34675 H2 HOH B7303 24.892 -16.380 31.447 1.00 0.00 H +HETATM34676 O HOH B7304 8.264 -10.998 29.510 1.00 0.00 O +HETATM34677 H1 HOH B7304 7.753 -10.377 30.028 1.00 0.00 H +HETATM34678 H2 HOH B7304 7.612 -11.579 29.120 1.00 0.00 H +HETATM34679 O HOH B7305 15.748 -18.423 20.267 1.00 0.00 O +HETATM34680 H1 HOH B7305 15.198 -18.352 19.486 1.00 0.00 H +HETATM34681 H2 HOH B7305 16.602 -18.092 19.989 1.00 0.00 H +HETATM34682 O HOH B7306 30.396 -14.116 34.001 1.00 0.00 O +HETATM34683 H1 HOH B7306 29.457 -14.156 33.819 1.00 0.00 H +HETATM34684 H2 HOH B7306 30.810 -14.445 33.203 1.00 0.00 H +HETATM34685 O HOH B7307 10.785 -8.717 31.973 1.00 0.00 O +HETATM34686 H1 HOH B7307 10.021 -9.137 32.367 1.00 0.00 H +HETATM34687 H2 HOH B7307 11.535 -9.163 32.368 1.00 0.00 H +HETATM34688 O HOH B7308 13.430 -3.642 23.919 1.00 0.00 O +HETATM34689 H1 HOH B7308 13.243 -4.572 24.044 1.00 0.00 H +HETATM34690 H2 HOH B7308 13.461 -3.281 24.805 1.00 0.00 H +HETATM34691 O HOH B7309 18.662 -5.784 20.096 1.00 0.00 O +HETATM34692 H1 HOH B7309 19.058 -5.509 19.270 1.00 0.00 H +HETATM34693 H2 HOH B7309 18.230 -6.613 19.891 1.00 0.00 H +HETATM34694 O HOH B7310 12.839 -12.180 22.241 1.00 0.00 O +HETATM34695 H1 HOH B7310 12.270 -11.428 22.406 1.00 0.00 H +HETATM34696 H2 HOH B7310 13.597 -12.037 22.807 1.00 0.00 H +HETATM34697 O HOH B7311 35.744 -12.021 28.277 1.00 0.00 O +HETATM34698 H1 HOH B7311 35.821 -12.935 28.002 1.00 0.00 H +HETATM34699 H2 HOH B7311 34.922 -11.722 27.889 1.00 0.00 H +HETATM34700 O HOH B7312 26.693 -10.546 18.869 1.00 0.00 O +HETATM34701 H1 HOH B7312 27.161 -11.169 19.424 1.00 0.00 H +HETATM34702 H2 HOH B7312 27.173 -10.555 18.040 1.00 0.00 H +HETATM34703 O HOH B7313 10.523 -1.333 23.346 1.00 0.00 O +HETATM34704 H1 HOH B7313 10.920 -0.488 23.559 1.00 0.00 H +HETATM34705 H2 HOH B7313 11.037 -1.660 22.608 1.00 0.00 H +HETATM34706 O HOH B7314 6.506 8.947 18.072 1.00 0.00 O +HETATM34707 H1 HOH B7314 6.806 9.459 17.321 1.00 0.00 H +HETATM34708 H2 HOH B7314 6.666 8.037 17.822 1.00 0.00 H +HETATM34709 O HOH B7315 12.537 -15.616 32.326 1.00 0.00 O +HETATM34710 H1 HOH B7315 12.055 -15.064 31.711 1.00 0.00 H +HETATM34711 H2 HOH B7315 11.910 -15.801 33.025 1.00 0.00 H +HETATM34712 O HOH B7316 21.780 -3.351 23.768 1.00 0.00 O +HETATM34713 H1 HOH B7316 21.075 -3.645 23.190 1.00 0.00 H +HETATM34714 H2 HOH B7316 21.338 -3.109 24.582 1.00 0.00 H +HETATM34715 O HOH B7317 21.071 -20.025 30.084 1.00 0.00 O +HETATM34716 H1 HOH B7317 21.736 -20.675 30.313 1.00 0.00 H +HETATM34717 H2 HOH B7317 21.216 -19.306 30.698 1.00 0.00 H +HETATM34718 O HOH B7318 20.024 -1.991 27.595 1.00 0.00 O +HETATM34719 H1 HOH B7318 19.999 -2.043 28.550 1.00 0.00 H +HETATM34720 H2 HOH B7318 19.915 -2.897 27.303 1.00 0.00 H +HETATM34721 O HOH B7319 20.261 2.957 27.021 1.00 0.00 O +HETATM34722 H1 HOH B7319 20.449 3.422 26.205 1.00 0.00 H +HETATM34723 H2 HOH B7319 20.384 2.033 26.804 1.00 0.00 H +HETATM34724 O HOH B7320 20.944 -8.131 33.189 1.00 0.00 O +HETATM34725 H1 HOH B7320 20.563 -7.373 33.633 1.00 0.00 H +HETATM34726 H2 HOH B7320 21.801 -8.244 33.600 1.00 0.00 H +HETATM34727 O HOH B7321 15.344 -2.922 17.499 1.00 0.00 O +HETATM34728 H1 HOH B7321 16.109 -3.297 17.063 1.00 0.00 H +HETATM34729 H2 HOH B7321 15.706 -2.425 18.233 1.00 0.00 H +HETATM34730 O HOH B7322 20.015 0.749 17.906 1.00 0.00 O +HETATM34731 H1 HOH B7322 19.145 1.034 17.627 1.00 0.00 H +HETATM34732 H2 HOH B7322 20.477 0.555 17.091 1.00 0.00 H +HETATM34733 O HOH B7323 16.405 -10.219 32.210 1.00 0.00 O +HETATM34734 H1 HOH B7323 17.338 -10.026 32.116 1.00 0.00 H +HETATM34735 H2 HOH B7323 16.375 -10.997 32.766 1.00 0.00 H +HETATM34736 O HOH B7324 25.456 -4.437 29.942 1.00 0.00 O +HETATM34737 H1 HOH B7324 26.215 -4.485 30.523 1.00 0.00 H +HETATM34738 H2 HOH B7324 24.922 -5.195 30.181 1.00 0.00 H +HETATM34739 O HOH B7325 32.558 -8.278 18.716 1.00 0.00 O +HETATM34740 H1 HOH B7325 32.549 -7.703 19.482 1.00 0.00 H +HETATM34741 H2 HOH B7325 33.262 -8.902 18.891 1.00 0.00 H +HETATM34742 O HOH B7326 21.462 -16.875 18.348 1.00 0.00 O +HETATM34743 H1 HOH B7326 22.021 -17.651 18.310 1.00 0.00 H +HETATM34744 H2 HOH B7326 21.117 -16.784 17.460 1.00 0.00 H +HETATM34745 O HOH B7327 19.521 -0.466 34.105 1.00 0.00 O +HETATM34746 H1 HOH B7327 19.448 0.339 33.592 1.00 0.00 H +HETATM34747 H2 HOH B7327 20.333 -0.872 33.800 1.00 0.00 H +HETATM34748 O HOH B7328 16.147 -13.008 32.782 1.00 0.00 O +HETATM34749 H1 HOH B7328 16.172 -13.862 33.214 1.00 0.00 H +HETATM34750 H2 HOH B7328 15.769 -13.186 31.921 1.00 0.00 H +HETATM34751 O HOH B7329 22.527 9.758 22.533 1.00 0.00 O +HETATM34752 H1 HOH B7329 22.378 9.023 23.129 1.00 0.00 H +HETATM34753 H2 HOH B7329 22.244 9.434 21.678 1.00 0.00 H +HETATM34754 O HOH B7330 15.458 7.043 22.256 1.00 0.00 O +HETATM34755 H1 HOH B7330 14.561 7.261 22.002 1.00 0.00 H +HETATM34756 H2 HOH B7330 15.996 7.357 21.529 1.00 0.00 H +HETATM34757 O HOH B7331 6.750 -14.132 26.496 1.00 0.00 O +HETATM34758 H1 HOH B7331 6.277 -13.865 25.708 1.00 0.00 H +HETATM34759 H2 HOH B7331 7.549 -13.605 26.487 1.00 0.00 H +HETATM34760 O HOH B7332 16.715 5.521 24.180 1.00 0.00 O +HETATM34761 H1 HOH B7332 16.522 6.003 24.983 1.00 0.00 H +HETATM34762 H2 HOH B7332 16.388 6.084 23.478 1.00 0.00 H +HETATM34763 O HOH B7333 8.303 -1.403 27.831 1.00 0.00 O +HETATM34764 H1 HOH B7333 8.812 -0.856 28.429 1.00 0.00 H +HETATM34765 H2 HOH B7333 8.683 -1.233 26.969 1.00 0.00 H +HETATM34766 O HOH B7334 19.595 -4.654 22.646 1.00 0.00 O +HETATM34767 H1 HOH B7334 19.746 -5.592 22.532 1.00 0.00 H +HETATM34768 H2 HOH B7334 19.011 -4.416 21.926 1.00 0.00 H +HETATM34769 O HOH B7335 7.796 -15.509 28.945 1.00 0.00 O +HETATM34770 H1 HOH B7335 7.320 -15.168 28.188 1.00 0.00 H +HETATM34771 H2 HOH B7335 7.472 -14.995 29.684 1.00 0.00 H +HETATM34772 O HOH B7336 15.350 7.884 25.471 1.00 0.00 O +HETATM34773 H1 HOH B7336 15.050 7.876 24.563 1.00 0.00 H +HETATM34774 H2 HOH B7336 14.775 8.512 25.908 1.00 0.00 H +HETATM34775 O HOH B7337 33.681 5.704 29.060 1.00 0.00 O +HETATM34776 H1 HOH B7337 33.877 6.545 29.473 1.00 0.00 H +HETATM34777 H2 HOH B7337 32.727 5.692 28.980 1.00 0.00 H +HETATM34778 O HOH B7338 19.488 -13.447 19.325 1.00 0.00 O +HETATM34779 H1 HOH B7338 18.696 -12.984 19.049 1.00 0.00 H +HETATM34780 H2 HOH B7338 19.179 -14.092 19.961 1.00 0.00 H +HETATM34781 O HOH B7339 16.134 -0.319 22.965 1.00 0.00 O +HETATM34782 H1 HOH B7339 15.484 -0.672 22.358 1.00 0.00 H +HETATM34783 H2 HOH B7339 15.623 0.192 23.593 1.00 0.00 H +HETATM34784 O HOH B7340 18.719 -15.060 21.519 1.00 0.00 O +HETATM34785 H1 HOH B7340 19.311 -15.069 22.271 1.00 0.00 H +HETATM34786 H2 HOH B7340 18.026 -15.678 21.752 1.00 0.00 H +HETATM34787 O HOH B7341 5.666 1.292 21.554 1.00 0.00 O +HETATM34788 H1 HOH B7341 6.559 0.969 21.438 1.00 0.00 H +HETATM34789 H2 HOH B7341 5.118 0.651 21.100 1.00 0.00 H +HETATM34790 O HOH B7342 21.389 5.696 21.601 1.00 0.00 O +HETATM34791 H1 HOH B7342 21.269 4.914 21.061 1.00 0.00 H +HETATM34792 H2 HOH B7342 20.548 5.813 22.044 1.00 0.00 H +HETATM34793 O HOH B7343 19.846 0.143 30.046 1.00 0.00 O +HETATM34794 H1 HOH B7343 20.089 1.030 29.780 1.00 0.00 H +HETATM34795 H2 HOH B7343 20.673 -0.267 30.300 1.00 0.00 H +HETATM34796 O HOH B7344 10.306 2.304 33.440 1.00 0.00 O +HETATM34797 H1 HOH B7344 10.905 3.050 33.471 1.00 0.00 H +HETATM34798 H2 HOH B7344 10.839 1.558 33.716 1.00 0.00 H +HETATM34799 O HOH B7345 11.426 1.211 23.620 1.00 0.00 O +HETATM34800 H1 HOH B7345 12.082 1.594 24.202 1.00 0.00 H +HETATM34801 H2 HOH B7345 10.610 1.249 24.119 1.00 0.00 H +HETATM34802 O HOH B7346 23.113 7.486 24.595 1.00 0.00 O +HETATM34803 H1 HOH B7346 22.267 7.103 24.825 1.00 0.00 H +HETATM34804 H2 HOH B7346 23.500 6.863 23.980 1.00 0.00 H +HETATM34805 O HOH B7347 7.938 -1.399 22.379 1.00 0.00 O +HETATM34806 H1 HOH B7347 7.291 -1.560 23.067 1.00 0.00 H +HETATM34807 H2 HOH B7347 8.783 -1.534 22.808 1.00 0.00 H +HETATM34808 O HOH B7348 19.934 8.596 24.227 1.00 0.00 O +HETATM34809 H1 HOH B7348 20.384 7.961 24.783 1.00 0.00 H +HETATM34810 H2 HOH B7348 19.595 8.078 23.497 1.00 0.00 H +HETATM34811 O HOH B7349 29.947 4.530 30.961 1.00 0.00 O +HETATM34812 H1 HOH B7349 30.525 3.797 30.753 1.00 0.00 H +HETATM34813 H2 HOH B7349 30.177 5.206 30.323 1.00 0.00 H +HETATM34814 O HOH B7350 12.124 -1.282 19.235 1.00 0.00 O +HETATM34815 H1 HOH B7350 11.532 -0.667 18.802 1.00 0.00 H +HETATM34816 H2 HOH B7350 11.625 -2.097 19.290 1.00 0.00 H +HETATM34817 O HOH B7351 12.893 2.903 20.247 1.00 0.00 O +HETATM34818 H1 HOH B7351 13.201 3.666 19.759 1.00 0.00 H +HETATM34819 H2 HOH B7351 13.274 3.006 21.119 1.00 0.00 H +HETATM34820 O HOH B7352 16.004 3.292 33.973 1.00 0.00 O +HETATM34821 H1 HOH B7352 15.256 3.021 34.505 1.00 0.00 H +HETATM34822 H2 HOH B7352 16.142 2.565 33.365 1.00 0.00 H +HETATM34823 O HOH B7353 21.073 4.915 30.869 1.00 0.00 O +HETATM34824 H1 HOH B7353 21.874 5.025 30.357 1.00 0.00 H +HETATM34825 H2 HOH B7353 20.709 4.082 30.569 1.00 0.00 H +HETATM34826 O HOH B7354 14.795 -14.748 22.603 1.00 0.00 O +HETATM34827 H1 HOH B7354 14.479 -14.515 21.730 1.00 0.00 H +HETATM34828 H2 HOH B7354 15.047 -15.668 22.530 1.00 0.00 H +HETATM34829 O HOH B7355 9.901 -0.039 29.424 1.00 0.00 O +HETATM34830 H1 HOH B7355 9.472 0.770 29.701 1.00 0.00 H +HETATM34831 H2 HOH B7355 10.662 -0.116 30.000 1.00 0.00 H +HETATM34832 O HOH B7356 8.875 -4.702 20.065 1.00 0.00 O +HETATM34833 H1 HOH B7356 9.264 -4.044 19.489 1.00 0.00 H +HETATM34834 H2 HOH B7356 9.428 -4.694 20.846 1.00 0.00 H +HETATM34835 O HOH B7357 9.807 -2.405 25.784 1.00 0.00 O +HETATM34836 H1 HOH B7357 9.859 -2.024 24.908 1.00 0.00 H +HETATM34837 H2 HOH B7357 9.220 -3.154 25.686 1.00 0.00 H +HETATM34838 O HOH B7358 16.792 9.177 30.954 1.00 0.00 O +HETATM34839 H1 HOH B7358 17.588 8.836 31.362 1.00 0.00 H +HETATM34840 H2 HOH B7358 16.457 9.820 31.580 1.00 0.00 H +HETATM34841 O HOH B7359 16.899 9.238 17.609 1.00 0.00 O +HETATM34842 H1 HOH B7359 16.772 8.915 16.717 1.00 0.00 H +HETATM34843 H2 HOH B7359 16.354 10.024 17.659 1.00 0.00 H +HETATM34844 O HOH B7360 12.333 4.681 23.879 1.00 0.00 O +HETATM34845 H1 HOH B7360 12.942 4.198 23.321 1.00 0.00 H +HETATM34846 H2 HOH B7360 11.680 5.033 23.274 1.00 0.00 H +HETATM34847 O HOH B7361 6.409 -2.408 19.925 1.00 0.00 O +HETATM34848 H1 HOH B7361 7.003 -2.353 20.674 1.00 0.00 H +HETATM34849 H2 HOH B7361 6.934 -2.117 19.180 1.00 0.00 H +HETATM34850 O HOH B7362 12.541 5.870 29.872 1.00 0.00 O +HETATM34851 H1 HOH B7362 12.389 6.806 30.000 1.00 0.00 H +HETATM34852 H2 HOH B7362 13.489 5.768 29.956 1.00 0.00 H +HETATM34853 O HOH B7363 15.597 5.319 28.370 1.00 0.00 O +HETATM34854 H1 HOH B7363 15.689 6.018 29.018 1.00 0.00 H +HETATM34855 H2 HOH B7363 15.159 5.737 27.628 1.00 0.00 H +HETATM34856 O HOH B7364 18.484 -18.134 26.463 1.00 0.00 O +HETATM34857 H1 HOH B7364 19.262 -18.630 26.719 1.00 0.00 H +HETATM34858 H2 HOH B7364 18.267 -17.612 27.235 1.00 0.00 H +HETATM34859 O HOH B7365 16.534 2.086 18.800 1.00 0.00 O +HETATM34860 H1 HOH B7365 16.499 1.202 18.434 1.00 0.00 H +HETATM34861 H2 HOH B7365 16.062 2.627 18.167 1.00 0.00 H +HETATM34862 O HOH B7366 6.243 -5.443 19.288 1.00 0.00 O +HETATM34863 H1 HOH B7366 5.614 -4.732 19.407 1.00 0.00 H +HETATM34864 H2 HOH B7366 7.094 -5.043 19.465 1.00 0.00 H +HETATM34865 O HOH B7367 21.481 3.697 24.794 1.00 0.00 O +HETATM34866 H1 HOH B7367 21.542 3.587 23.845 1.00 0.00 H +HETATM34867 H2 HOH B7367 22.385 3.824 25.080 1.00 0.00 H +HETATM34868 O HOH B7368 9.993 2.376 27.760 1.00 0.00 O +HETATM34869 H1 HOH B7368 9.454 2.826 28.411 1.00 0.00 H +HETATM34870 H2 HOH B7368 10.684 3.003 27.546 1.00 0.00 H +HETATM34871 O HOH B7369 17.258 3.073 28.080 1.00 0.00 O +HETATM34872 H1 HOH B7369 17.542 3.067 27.166 1.00 0.00 H +HETATM34873 H2 HOH B7369 16.578 3.746 28.116 1.00 0.00 H +HETATM34874 O HOH B7370 8.936 2.163 31.029 1.00 0.00 O +HETATM34875 H1 HOH B7370 9.273 2.919 30.548 1.00 0.00 H +HETATM34876 H2 HOH B7370 9.446 2.146 31.839 1.00 0.00 H +HETATM34877 O HOH B7371 25.714 -17.154 18.273 1.00 0.00 O +HETATM34878 H1 HOH B7371 26.061 -17.838 17.700 1.00 0.00 H +HETATM34879 H2 HOH B7371 24.853 -17.478 18.538 1.00 0.00 H +HETATM34880 O HOH B7372 24.849 8.716 26.162 1.00 0.00 O +HETATM34881 H1 HOH B7372 24.310 9.104 26.851 1.00 0.00 H +HETATM34882 H2 HOH B7372 24.226 8.476 25.476 1.00 0.00 H +HETATM34883 O HOH B7373 6.410 -3.499 32.772 1.00 0.00 O +HETATM34884 H1 HOH B7373 5.806 -3.933 33.375 1.00 0.00 H +HETATM34885 H2 HOH B7373 5.935 -2.724 32.473 1.00 0.00 H +HETATM34886 O HOH B7374 12.367 3.992 26.840 1.00 0.00 O +HETATM34887 H1 HOH B7374 12.467 4.900 27.125 1.00 0.00 H +HETATM34888 H2 HOH B7374 12.497 4.022 25.892 1.00 0.00 H +HETATM34889 O HOH B7375 16.061 -18.742 32.577 1.00 0.00 O +HETATM34890 H1 HOH B7375 16.227 -18.714 33.520 1.00 0.00 H +HETATM34891 H2 HOH B7375 16.336 -17.882 32.260 1.00 0.00 H +HETATM34892 O HOH B7376 31.966 -11.665 31.562 1.00 0.00 O +HETATM34893 H1 HOH B7376 31.560 -10.798 31.582 1.00 0.00 H +HETATM34894 H2 HOH B7376 31.228 -12.275 31.555 1.00 0.00 H +HETATM34895 O HOH B7377 8.734 1.760 25.035 1.00 0.00 O +HETATM34896 H1 HOH B7377 9.047 2.517 25.531 1.00 0.00 H +HETATM34897 H2 HOH B7377 7.780 1.837 25.056 1.00 0.00 H +HETATM34898 O HOH B7378 12.690 1.264 26.132 1.00 0.00 O +HETATM34899 H1 HOH B7378 12.891 2.026 26.676 1.00 0.00 H +HETATM34900 H2 HOH B7378 12.177 0.691 26.702 1.00 0.00 H +HETATM34901 O HOH B7379 17.694 8.701 26.559 1.00 0.00 O +HETATM34902 H1 HOH B7379 16.856 8.353 26.253 1.00 0.00 H +HETATM34903 H2 HOH B7379 18.149 8.967 25.760 1.00 0.00 H +HETATM34904 O HOH B7380 16.898 5.909 33.381 1.00 0.00 O +HETATM34905 H1 HOH B7380 17.522 5.839 32.659 1.00 0.00 H +HETATM34906 H2 HOH B7380 16.898 5.040 33.784 1.00 0.00 H +HETATM34907 O HOH B7381 16.494 -1.714 19.619 1.00 0.00 O +HETATM34908 H1 HOH B7381 16.300 -0.782 19.724 1.00 0.00 H +HETATM34909 H2 HOH B7381 17.190 -1.887 20.254 1.00 0.00 H +HETATM34910 O HOH B7382 19.272 -19.743 18.702 1.00 0.00 O +HETATM34911 H1 HOH B7382 18.491 -19.966 18.196 1.00 0.00 H +HETATM34912 H2 HOH B7382 19.277 -18.786 18.728 1.00 0.00 H +HETATM34913 O HOH B7383 8.802 -19.603 21.429 1.00 0.00 O +HETATM34914 H1 HOH B7383 9.757 -19.536 21.423 1.00 0.00 H +HETATM34915 H2 HOH B7383 8.506 -18.778 21.813 1.00 0.00 H +HETATM34916 O HOH B7384 15.049 1.269 24.829 1.00 0.00 O +HETATM34917 H1 HOH B7384 14.445 1.296 25.571 1.00 0.00 H +HETATM34918 H2 HOH B7384 15.839 1.707 25.147 1.00 0.00 H +HETATM34919 O HOH B7385 34.483 3.727 27.317 1.00 0.00 O +HETATM34920 H1 HOH B7385 33.761 3.104 27.227 1.00 0.00 H +HETATM34921 H2 HOH B7385 34.174 4.361 27.964 1.00 0.00 H +HETATM34922 O HOH B7386 13.622 1.136 31.515 1.00 0.00 O +HETATM34923 H1 HOH B7386 14.520 1.146 31.846 1.00 0.00 H +HETATM34924 H2 HOH B7386 13.606 1.816 30.842 1.00 0.00 H +HETATM34925 O HOH B7387 31.092 4.985 25.438 1.00 0.00 O +HETATM34926 H1 HOH B7387 30.205 5.233 25.179 1.00 0.00 H +HETATM34927 H2 HOH B7387 31.529 4.764 24.615 1.00 0.00 H +HETATM34928 O HOH B7388 18.579 -18.881 29.390 1.00 0.00 O +HETATM34929 H1 HOH B7388 19.202 -19.581 29.587 1.00 0.00 H +HETATM34930 H2 HOH B7388 17.735 -19.222 29.685 1.00 0.00 H +HETATM34931 O HOH B7389 35.471 6.710 25.804 1.00 0.00 O +HETATM34932 H1 HOH B7389 34.865 6.012 25.551 1.00 0.00 H +HETATM34933 H2 HOH B7389 36.060 6.298 26.436 1.00 0.00 H +HETATM34934 O HOH B7390 18.902 5.835 22.419 1.00 0.00 O +HETATM34935 H1 HOH B7390 18.706 5.669 23.341 1.00 0.00 H +HETATM34936 H2 HOH B7390 18.141 5.498 21.947 1.00 0.00 H +HETATM34937 O HOH B7391 19.596 3.010 29.606 1.00 0.00 O +HETATM34938 H1 HOH B7391 18.689 2.932 29.308 1.00 0.00 H +HETATM34939 H2 HOH B7391 20.103 3.126 28.803 1.00 0.00 H +HETATM34940 O HOH B7392 22.294 -7.903 18.052 1.00 0.00 O +HETATM34941 H1 HOH B7392 21.772 -7.148 17.779 1.00 0.00 H +HETATM34942 H2 HOH B7392 21.860 -8.221 18.844 1.00 0.00 H +HETATM34943 O HOH B7393 20.129 -7.334 22.727 1.00 0.00 O +HETATM34944 H1 HOH B7393 20.001 -7.512 23.659 1.00 0.00 H +HETATM34945 H2 HOH B7393 19.246 -7.345 22.357 1.00 0.00 H +HETATM34946 O HOH B7394 16.524 -0.436 26.792 1.00 0.00 O +HETATM34947 H1 HOH B7394 15.732 -0.379 27.326 1.00 0.00 H +HETATM34948 H2 HOH B7394 17.238 -0.253 27.403 1.00 0.00 H +HETATM34949 O HOH B7395 24.654 -5.488 22.461 1.00 0.00 O +HETATM34950 H1 HOH B7395 24.807 -4.645 22.887 1.00 0.00 H +HETATM34951 H2 HOH B7395 24.450 -6.086 23.180 1.00 0.00 H +HETATM34952 O HOH B7396 12.397 8.287 31.088 1.00 0.00 O +HETATM34953 H1 HOH B7396 12.988 9.020 31.262 1.00 0.00 H +HETATM34954 H2 HOH B7396 11.592 8.512 31.554 1.00 0.00 H +HETATM34955 O HOH B7397 32.981 -19.876 29.688 1.00 0.00 O +HETATM34956 H1 HOH B7397 33.138 -20.513 30.385 1.00 0.00 H +HETATM34957 H2 HOH B7397 33.565 -19.146 29.894 1.00 0.00 H +HETATM34958 O HOH B7398 17.741 -1.837 24.592 1.00 0.00 O +HETATM34959 H1 HOH B7398 17.373 -1.609 25.446 1.00 0.00 H +HETATM34960 H2 HOH B7398 17.193 -1.368 23.962 1.00 0.00 H +HETATM34961 O HOH B7399 30.291 -0.611 29.340 1.00 0.00 O +HETATM34962 H1 HOH B7399 30.533 -1.320 29.935 1.00 0.00 H +HETATM34963 H2 HOH B7399 29.819 -1.045 28.629 1.00 0.00 H +HETATM34964 O HOH B7400 7.082 9.525 32.748 1.00 0.00 O +HETATM34965 H1 HOH B7400 7.061 10.476 32.859 1.00 0.00 H +HETATM34966 H2 HOH B7400 7.913 9.354 32.305 1.00 0.00 H +HETATM34967 O HOH B7401 30.848 -5.320 18.208 1.00 0.00 O +HETATM34968 H1 HOH B7401 30.946 -6.100 17.661 1.00 0.00 H +HETATM34969 H2 HOH B7401 30.065 -4.885 17.867 1.00 0.00 H +HETATM34970 O HOH B7402 24.496 7.424 20.204 1.00 0.00 O +HETATM34971 H1 HOH B7402 25.355 7.142 20.517 1.00 0.00 H +HETATM34972 H2 HOH B7402 23.881 7.091 20.857 1.00 0.00 H +HETATM34973 O HOH B7403 13.986 -16.008 18.715 1.00 0.00 O +HETATM34974 H1 HOH B7403 14.077 -15.365 19.418 1.00 0.00 H +HETATM34975 H2 HOH B7403 13.165 -16.462 18.909 1.00 0.00 H +HETATM34976 O HOH B7404 16.830 8.577 20.324 1.00 0.00 O +HETATM34977 H1 HOH B7404 16.840 9.408 20.800 1.00 0.00 H +HETATM34978 H2 HOH B7404 17.233 8.780 19.479 1.00 0.00 H +HETATM34979 O HOH B7405 15.839 8.248 28.817 1.00 0.00 O +HETATM34980 H1 HOH B7405 16.636 8.110 28.305 1.00 0.00 H +HETATM34981 H2 HOH B7405 16.151 8.418 29.706 1.00 0.00 H +HETATM34982 O HOH B7406 7.309 8.264 24.437 1.00 0.00 O +HETATM34983 H1 HOH B7406 7.978 7.755 23.981 1.00 0.00 H +HETATM34984 H2 HOH B7406 6.524 7.718 24.399 1.00 0.00 H +HETATM34985 O HOH B7407 31.552 2.575 30.059 1.00 0.00 O +HETATM34986 H1 HOH B7407 31.356 2.558 29.122 1.00 0.00 H +HETATM34987 H2 HOH B7407 31.710 1.660 30.289 1.00 0.00 H +HETATM34988 O HOH B7408 24.938 6.491 30.887 1.00 0.00 O +HETATM34989 H1 HOH B7408 25.239 6.689 31.774 1.00 0.00 H +HETATM34990 H2 HOH B7408 24.990 5.537 30.823 1.00 0.00 H +HETATM34991 O HOH B7409 8.982 4.523 25.921 1.00 0.00 O +HETATM34992 H1 HOH B7409 9.384 5.359 26.156 1.00 0.00 H +HETATM34993 H2 HOH B7409 8.146 4.763 25.520 1.00 0.00 H +HETATM34994 O HOH B7410 35.237 7.682 32.178 1.00 0.00 O +HETATM34995 H1 HOH B7410 35.733 6.948 31.814 1.00 0.00 H +HETATM34996 H2 HOH B7410 35.893 8.361 32.336 1.00 0.00 H +HETATM34997 O HOH B7411 27.994 -5.556 25.543 1.00 0.00 O +HETATM34998 H1 HOH B7411 27.368 -5.520 26.266 1.00 0.00 H +HETATM34999 H2 HOH B7411 28.766 -5.094 25.871 1.00 0.00 H +HETATM35000 O HOH B7412 7.140 -1.126 30.461 1.00 0.00 O +HETATM35001 H1 HOH B7412 6.450 -0.741 29.921 1.00 0.00 H +HETATM35002 H2 HOH B7412 7.633 -1.683 29.858 1.00 0.00 H +HETATM35003 O HOH B7413 18.908 1.866 32.467 1.00 0.00 O +HETATM35004 H1 HOH B7413 17.956 1.773 32.492 1.00 0.00 H +HETATM35005 H2 HOH B7413 19.148 1.640 31.569 1.00 0.00 H +HETATM35006 O HOH B7414 18.584 1.180 23.219 1.00 0.00 O +HETATM35007 H1 HOH B7414 19.114 1.620 22.554 1.00 0.00 H +HETATM35008 H2 HOH B7414 18.031 0.575 22.724 1.00 0.00 H +HETATM35009 O HOH B7415 9.069 -14.005 18.760 1.00 0.00 O +HETATM35010 H1 HOH B7415 9.631 -13.338 18.365 1.00 0.00 H +HETATM35011 H2 HOH B7415 9.604 -14.387 19.456 1.00 0.00 H +HETATM35012 O HOH B7416 22.640 3.412 16.954 1.00 0.00 O +HETATM35013 H1 HOH B7416 23.095 4.182 17.295 1.00 0.00 H +HETATM35014 H2 HOH B7416 21.769 3.732 16.718 1.00 0.00 H +HETATM35015 O HOH B7417 23.887 -7.588 24.291 1.00 0.00 O +HETATM35016 H1 HOH B7417 23.335 -8.216 23.825 1.00 0.00 H +HETATM35017 H2 HOH B7417 23.287 -7.136 24.884 1.00 0.00 H +HETATM35018 O HOH B7418 5.765 -16.627 22.692 1.00 0.00 O +HETATM35019 H1 HOH B7418 5.620 -17.541 22.450 1.00 0.00 H +HETATM35020 H2 HOH B7418 5.701 -16.619 23.647 1.00 0.00 H +HETATM35021 O HOH B7419 14.904 6.277 31.558 1.00 0.00 O +HETATM35022 H1 HOH B7419 15.359 6.071 32.374 1.00 0.00 H +HETATM35023 H2 HOH B7419 14.737 7.219 31.607 1.00 0.00 H +HETATM35024 O HOH B7420 22.039 7.745 32.895 1.00 0.00 O +HETATM35025 H1 HOH B7420 22.421 8.267 33.599 1.00 0.00 H +HETATM35026 H2 HOH B7420 22.610 7.902 32.142 1.00 0.00 H +HETATM35027 O HOH B7421 11.146 0.678 17.489 1.00 0.00 O +HETATM35028 H1 HOH B7421 10.241 0.717 17.179 1.00 0.00 H +HETATM35029 H2 HOH B7421 11.497 1.551 17.315 1.00 0.00 H +HETATM35030 O HOH B7422 16.265 0.889 32.603 1.00 0.00 O +HETATM35031 H1 HOH B7422 16.679 0.140 33.031 1.00 0.00 H +HETATM35032 H2 HOH B7422 16.517 0.810 31.683 1.00 0.00 H +HETATM35033 O HOH B7423 22.011 4.842 33.378 1.00 0.00 O +HETATM35034 H1 HOH B7423 21.609 4.793 32.511 1.00 0.00 H +HETATM35035 H2 HOH B7423 22.322 5.744 33.448 1.00 0.00 H +HETATM35036 O HOH B7424 14.361 5.100 19.639 1.00 0.00 O +HETATM35037 H1 HOH B7424 15.081 5.170 19.013 1.00 0.00 H +HETATM35038 H2 HOH B7424 13.921 5.949 19.594 1.00 0.00 H +HETATM35039 O HOH B7425 14.112 -7.529 29.630 1.00 0.00 O +HETATM35040 H1 HOH B7425 14.386 -6.975 28.900 1.00 0.00 H +HETATM35041 H2 HOH B7425 14.877 -8.073 29.819 1.00 0.00 H +HETATM35042 O HOH B7426 10.497 1.820 21.348 1.00 0.00 O +HETATM35043 H1 HOH B7426 11.112 2.151 20.693 1.00 0.00 H +HETATM35044 H2 HOH B7426 11.016 1.749 22.150 1.00 0.00 H +HETATM35045 O HOH B7427 6.812 3.682 19.137 1.00 0.00 O +HETATM35046 H1 HOH B7427 7.332 3.186 18.505 1.00 0.00 H +HETATM35047 H2 HOH B7427 7.250 3.536 19.975 1.00 0.00 H +HETATM35048 O HOH B7428 32.129 3.224 20.745 1.00 0.00 O +HETATM35049 H1 HOH B7428 32.896 3.110 20.184 1.00 0.00 H +HETATM35050 H2 HOH B7428 31.781 4.082 20.504 1.00 0.00 H +HETATM35051 O HOH B7429 24.115 -12.158 18.462 1.00 0.00 O +HETATM35052 H1 HOH B7429 24.828 -11.804 18.993 1.00 0.00 H +HETATM35053 H2 HOH B7429 23.679 -11.386 18.100 1.00 0.00 H +HETATM35054 O HOH B7430 20.081 0.724 20.633 1.00 0.00 O +HETATM35055 H1 HOH B7430 19.996 0.581 19.690 1.00 0.00 H +HETATM35056 H2 HOH B7430 20.651 0.016 20.932 1.00 0.00 H +HETATM35057 O HOH B7431 21.426 8.537 20.108 1.00 0.00 O +HETATM35058 H1 HOH B7431 21.290 7.611 19.908 1.00 0.00 H +HETATM35059 H2 HOH B7431 20.758 8.994 19.597 1.00 0.00 H +HETATM35060 O HOH B7432 14.714 -19.010 18.030 1.00 0.00 O +HETATM35061 H1 HOH B7432 14.030 -19.680 18.006 1.00 0.00 H +HETATM35062 H2 HOH B7432 14.301 -18.232 17.657 1.00 0.00 H +HETATM35063 O HOH B7433 13.661 8.982 27.392 1.00 0.00 O +HETATM35064 H1 HOH B7433 14.240 8.660 28.082 1.00 0.00 H +HETATM35065 H2 HOH B7433 13.139 9.663 27.816 1.00 0.00 H +HETATM35066 O HOH B7434 18.461 -3.325 30.720 1.00 0.00 O +HETATM35067 H1 HOH B7434 18.093 -4.205 30.792 1.00 0.00 H +HETATM35068 H2 HOH B7434 17.822 -2.840 30.197 1.00 0.00 H +HETATM35069 O HOH B7435 20.299 -12.390 22.210 1.00 0.00 O +HETATM35070 H1 HOH B7435 20.991 -12.511 21.560 1.00 0.00 H +HETATM35071 H2 HOH B7435 20.028 -13.279 22.439 1.00 0.00 H +HETATM35072 O HOH B7436 17.871 -13.840 24.732 1.00 0.00 O +HETATM35073 H1 HOH B7436 18.692 -14.267 24.489 1.00 0.00 H +HETATM35074 H2 HOH B7436 17.205 -14.284 24.207 1.00 0.00 H +HETATM35075 O HOH B7437 30.589 -5.069 23.270 1.00 0.00 O +HETATM35076 H1 HOH B7437 29.700 -4.842 22.996 1.00 0.00 H +HETATM35077 H2 HOH B7437 31.120 -4.316 23.012 1.00 0.00 H +HETATM35078 O HOH B7438 25.005 -12.640 29.647 1.00 0.00 O +HETATM35079 H1 HOH B7438 25.192 -12.207 28.814 1.00 0.00 H +HETATM35080 H2 HOH B7438 24.608 -11.958 30.189 1.00 0.00 H +HETATM35081 O HOH B7439 29.065 -12.086 31.455 1.00 0.00 O +HETATM35082 H1 HOH B7439 28.691 -11.718 30.654 1.00 0.00 H +HETATM35083 H2 HOH B7439 28.699 -12.969 31.507 1.00 0.00 H +HETATM35084 O HOH B7440 33.107 -16.192 27.508 1.00 0.00 O +HETATM35085 H1 HOH B7440 32.965 -15.892 26.611 1.00 0.00 H +HETATM35086 H2 HOH B7440 33.342 -17.116 27.419 1.00 0.00 H +HETATM35087 O HOH B7441 29.470 -12.275 27.988 1.00 0.00 O +HETATM35088 H1 HOH B7441 28.893 -11.701 27.485 1.00 0.00 H +HETATM35089 H2 HOH B7441 30.131 -12.562 27.358 1.00 0.00 H +HETATM35090 O HOH B7442 29.768 -18.836 27.797 1.00 0.00 O +HETATM35091 H1 HOH B7442 28.852 -18.717 28.047 1.00 0.00 H +HETATM35092 H2 HOH B7442 29.738 -19.444 27.059 1.00 0.00 H +HETATM35093 O HOH B7443 25.016 -8.162 18.563 1.00 0.00 O +HETATM35094 H1 HOH B7443 24.073 -8.067 18.428 1.00 0.00 H +HETATM35095 H2 HOH B7443 25.189 -9.089 18.396 1.00 0.00 H +HETATM35096 O HOH B7444 24.251 -15.296 29.363 1.00 0.00 O +HETATM35097 H1 HOH B7444 24.821 -15.703 28.710 1.00 0.00 H +HETATM35098 H2 HOH B7444 24.625 -14.425 29.499 1.00 0.00 H +HETATM35099 O HOH B7445 33.849 3.137 31.723 1.00 0.00 O +HETATM35100 H1 HOH B7445 33.192 3.267 31.040 1.00 0.00 H +HETATM35101 H2 HOH B7445 34.664 2.979 31.245 1.00 0.00 H +HETATM35102 O HOH B7446 33.389 -17.401 20.804 1.00 0.00 O +HETATM35103 H1 HOH B7446 33.844 -18.168 20.456 1.00 0.00 H +HETATM35104 H2 HOH B7446 32.669 -17.251 20.192 1.00 0.00 H +HETATM35105 O HOH B7447 21.498 -13.169 17.515 1.00 0.00 O +HETATM35106 H1 HOH B7447 20.831 -13.334 18.182 1.00 0.00 H +HETATM35107 H2 HOH B7447 22.085 -12.529 17.916 1.00 0.00 H +HETATM35108 O HOH B7448 31.568 -14.750 31.623 1.00 0.00 O +HETATM35109 H1 HOH B7448 31.787 -14.347 30.783 1.00 0.00 H +HETATM35110 H2 HOH B7448 31.391 -15.666 31.411 1.00 0.00 H +HETATM35111 O HOH B7449 31.079 -13.216 22.354 1.00 0.00 O +HETATM35112 H1 HOH B7449 30.514 -13.979 22.233 1.00 0.00 H +HETATM35113 H2 HOH B7449 31.392 -13.007 21.473 1.00 0.00 H +HETATM35114 O HOH B7450 6.091 2.705 30.113 1.00 0.00 O +HETATM35115 H1 HOH B7450 5.841 1.797 29.943 1.00 0.00 H +HETATM35116 H2 HOH B7450 6.988 2.650 30.442 1.00 0.00 H +HETATM35117 O HOH B7451 24.094 3.618 26.043 1.00 0.00 O +HETATM35118 H1 HOH B7451 24.466 4.430 25.701 1.00 0.00 H +HETATM35119 H2 HOH B7451 24.543 2.925 25.559 1.00 0.00 H +HETATM35120 O HOH B7452 22.336 -13.180 20.741 1.00 0.00 O +HETATM35121 H1 HOH B7452 22.825 -12.671 20.094 1.00 0.00 H +HETATM35122 H2 HOH B7452 22.413 -14.086 20.441 1.00 0.00 H +HETATM35123 O HOH B7453 11.059 -11.261 30.201 1.00 0.00 O +HETATM35124 H1 HOH B7453 10.173 -11.342 30.553 1.00 0.00 H +HETATM35125 H2 HOH B7453 11.035 -10.463 29.672 1.00 0.00 H +HETATM35126 O HOH B7454 35.161 -19.486 20.231 1.00 0.00 O +HETATM35127 H1 HOH B7454 35.824 -19.423 19.544 1.00 0.00 H +HETATM35128 H2 HOH B7454 34.771 -20.352 20.109 1.00 0.00 H +HETATM35129 O HOH B7455 24.749 -8.865 30.691 1.00 0.00 O +HETATM35130 H1 HOH B7455 24.359 -8.787 29.820 1.00 0.00 H +HETATM35131 H2 HOH B7455 24.391 -8.126 31.182 1.00 0.00 H +HETATM35132 O HOH B7456 6.871 5.196 27.944 1.00 0.00 O +HETATM35133 H1 HOH B7456 7.512 4.613 27.537 1.00 0.00 H +HETATM35134 H2 HOH B7456 6.069 4.676 27.992 1.00 0.00 H +HETATM35135 O HOH B7457 6.187 -16.749 18.961 1.00 0.00 O +HETATM35136 H1 HOH B7457 6.532 -16.244 18.225 1.00 0.00 H +HETATM35137 H2 HOH B7457 5.248 -16.816 18.787 1.00 0.00 H +HETATM35138 O HOH B7458 31.081 2.815 23.202 1.00 0.00 O +HETATM35139 H1 HOH B7458 31.792 2.406 23.696 1.00 0.00 H +HETATM35140 H2 HOH B7458 31.454 2.979 22.336 1.00 0.00 H +HETATM35141 O HOH B7459 25.457 -8.024 21.695 1.00 0.00 O +HETATM35142 H1 HOH B7459 25.916 -7.864 22.519 1.00 0.00 H +HETATM35143 H2 HOH B7459 25.183 -7.156 21.400 1.00 0.00 H +HETATM35144 O HOH B7460 31.189 -9.054 32.330 1.00 0.00 O +HETATM35145 H1 HOH B7460 30.747 -9.589 32.989 1.00 0.00 H +HETATM35146 H2 HOH B7460 30.487 -8.544 31.925 1.00 0.00 H +HETATM35147 O HOH B7461 7.324 -5.623 22.509 1.00 0.00 O +HETATM35148 H1 HOH B7461 6.702 -5.673 21.782 1.00 0.00 H +HETATM35149 H2 HOH B7461 7.390 -6.522 22.830 1.00 0.00 H +HETATM35150 O HOH B7462 27.254 -0.699 18.058 1.00 0.00 O +HETATM35151 H1 HOH B7462 28.032 -1.103 18.441 1.00 0.00 H +HETATM35152 H2 HOH B7462 27.014 -0.007 18.674 1.00 0.00 H +HETATM35153 O HOH B7463 34.846 3.580 22.693 1.00 0.00 O +HETATM35154 H1 HOH B7463 34.994 4.133 21.926 1.00 0.00 H +HETATM35155 H2 HOH B7463 35.059 2.695 22.396 1.00 0.00 H +HETATM35156 O HOH B7464 26.895 -19.430 25.438 1.00 0.00 O +HETATM35157 H1 HOH B7464 27.028 -19.086 26.321 1.00 0.00 H +HETATM35158 H2 HOH B7464 26.220 -20.101 25.542 1.00 0.00 H +HETATM35159 O HOH B7465 32.683 0.165 30.388 1.00 0.00 O +HETATM35160 H1 HOH B7465 31.834 -0.120 30.051 1.00 0.00 H +HETATM35161 H2 HOH B7465 33.061 -0.621 30.782 1.00 0.00 H +HETATM35162 O HOH B7466 28.991 -15.141 28.670 1.00 0.00 O +HETATM35163 H1 HOH B7466 29.393 -14.305 28.432 1.00 0.00 H +HETATM35164 H2 HOH B7466 29.732 -15.721 28.848 1.00 0.00 H +HETATM35165 O HOH B7467 28.160 3.727 33.124 1.00 0.00 O +HETATM35166 H1 HOH B7467 28.948 3.640 33.660 1.00 0.00 H +HETATM35167 H2 HOH B7467 28.487 3.881 32.238 1.00 0.00 H +HETATM35168 O HOH B7468 5.802 -8.353 28.461 1.00 0.00 O +HETATM35169 H1 HOH B7468 6.069 -8.581 29.351 1.00 0.00 H +HETATM35170 H2 HOH B7468 6.528 -7.833 28.118 1.00 0.00 H +HETATM35171 O HOH B7469 31.365 -1.040 25.035 1.00 0.00 O +HETATM35172 H1 HOH B7469 30.478 -1.058 25.394 1.00 0.00 H +HETATM35173 H2 HOH B7469 31.815 -1.762 25.472 1.00 0.00 H +HETATM35174 O HOH B7470 22.282 -10.617 23.955 1.00 0.00 O +HETATM35175 H1 HOH B7470 21.914 -11.084 23.204 1.00 0.00 H +HETATM35176 H2 HOH B7470 23.186 -10.925 24.010 1.00 0.00 H +HETATM35177 O HOH B7471 23.971 5.561 22.898 1.00 0.00 O +HETATM35178 H1 HOH B7471 24.494 4.814 22.606 1.00 0.00 H +HETATM35179 H2 HOH B7471 23.225 5.580 22.299 1.00 0.00 H +HETATM35180 O HOH B7472 10.421 5.627 22.103 1.00 0.00 O +HETATM35181 H1 HOH B7472 9.981 6.451 22.315 1.00 0.00 H +HETATM35182 H2 HOH B7472 9.708 5.009 21.943 1.00 0.00 H +HETATM35183 O HOH B7473 28.870 2.980 27.347 1.00 0.00 O +HETATM35184 H1 HOH B7473 28.599 3.539 26.618 1.00 0.00 H +HETATM35185 H2 HOH B7473 28.179 2.321 27.412 1.00 0.00 H +HETATM35186 O HOH B7474 31.366 6.328 32.855 1.00 0.00 O +HETATM35187 H1 HOH B7474 31.168 5.433 32.581 1.00 0.00 H +HETATM35188 H2 HOH B7474 30.514 6.707 33.071 1.00 0.00 H +HETATM35189 O HOH B7475 5.659 -13.851 24.144 1.00 0.00 O +HETATM35190 H1 HOH B7475 5.081 -14.292 23.520 1.00 0.00 H +HETATM35191 H2 HOH B7475 6.337 -13.449 23.600 1.00 0.00 H +HETATM35192 O HOH B7476 11.039 -18.547 30.956 1.00 0.00 O +HETATM35193 H1 HOH B7476 11.981 -18.640 30.809 1.00 0.00 H +HETATM35194 H2 HOH B7476 10.748 -17.941 30.275 1.00 0.00 H +HETATM35195 O HOH B7477 17.669 -16.397 17.164 1.00 0.00 O +HETATM35196 H1 HOH B7477 17.077 -15.674 16.957 1.00 0.00 H +HETATM35197 H2 HOH B7477 18.344 -16.356 16.486 1.00 0.00 H +HETATM35198 O HOH B7478 26.862 -18.456 27.905 1.00 0.00 O +HETATM35199 H1 HOH B7478 26.685 -18.438 28.845 1.00 0.00 H +HETATM35200 H2 HOH B7478 26.726 -17.553 27.618 1.00 0.00 H +HETATM35201 O HOH B7479 27.745 -13.962 33.316 1.00 0.00 O +HETATM35202 H1 HOH B7479 27.204 -13.368 33.836 1.00 0.00 H +HETATM35203 H2 HOH B7479 27.309 -14.002 32.465 1.00 0.00 H +HETATM35204 O HOH B7480 33.623 -18.642 26.151 1.00 0.00 O +HETATM35205 H1 HOH B7480 33.297 -19.412 26.616 1.00 0.00 H +HETATM35206 H2 HOH B7480 33.214 -18.692 25.287 1.00 0.00 H +HETATM35207 O HOH B7481 9.813 -0.925 32.417 1.00 0.00 O +HETATM35208 H1 HOH B7481 8.903 -0.727 32.196 1.00 0.00 H +HETATM35209 H2 HOH B7481 9.865 -0.793 33.363 1.00 0.00 H +HETATM35210 O HOH B7482 28.600 9.585 23.535 1.00 0.00 O +HETATM35211 H1 HOH B7482 27.946 9.922 24.147 1.00 0.00 H +HETATM35212 H2 HOH B7482 29.272 9.193 24.094 1.00 0.00 H +HETATM35213 O HOH B7483 35.660 -10.830 24.202 1.00 0.00 O +HETATM35214 H1 HOH B7483 34.724 -10.932 24.374 1.00 0.00 H +HETATM35215 H2 HOH B7483 35.800 -11.275 23.367 1.00 0.00 H +HETATM35216 O HOH B7484 17.768 -12.730 29.077 1.00 0.00 O +HETATM35217 H1 HOH B7484 18.708 -12.755 28.898 1.00 0.00 H +HETATM35218 H2 HOH B7484 17.595 -13.536 29.563 1.00 0.00 H +HETATM35219 O HOH B7485 27.885 -7.824 28.338 1.00 0.00 O +HETATM35220 H1 HOH B7485 27.380 -7.032 28.154 1.00 0.00 H +HETATM35221 H2 HOH B7485 27.836 -8.333 27.529 1.00 0.00 H +HETATM35222 O HOH B7486 8.265 -11.259 25.489 1.00 0.00 O +HETATM35223 H1 HOH B7486 8.688 -11.057 26.324 1.00 0.00 H +HETATM35224 H2 HOH B7486 7.399 -10.858 25.556 1.00 0.00 H +HETATM35225 O HOH B7487 33.132 -14.228 29.531 1.00 0.00 O +HETATM35226 H1 HOH B7487 33.263 -15.053 29.063 1.00 0.00 H +HETATM35227 H2 HOH B7487 33.061 -13.569 28.840 1.00 0.00 H +HETATM35228 O HOH B7488 11.694 -16.681 20.190 1.00 0.00 O +HETATM35229 H1 HOH B7488 11.341 -15.817 20.404 1.00 0.00 H +HETATM35230 H2 HOH B7488 11.004 -17.100 19.675 1.00 0.00 H +HETATM35231 O HOH B7489 25.791 -16.937 24.029 1.00 0.00 O +HETATM35232 H1 HOH B7489 26.417 -17.503 24.482 1.00 0.00 H +HETATM35233 H2 HOH B7489 25.057 -16.856 24.637 1.00 0.00 H +HETATM35234 O HOH B7490 22.476 9.476 27.475 1.00 0.00 O +HETATM35235 H1 HOH B7490 21.949 8.890 28.018 1.00 0.00 H +HETATM35236 H2 HOH B7490 21.907 9.699 26.739 1.00 0.00 H +HETATM35237 O HOH B7491 11.515 -9.905 22.219 1.00 0.00 O +HETATM35238 H1 HOH B7491 11.264 -9.349 22.957 1.00 0.00 H +HETATM35239 H2 HOH B7491 11.501 -9.320 21.462 1.00 0.00 H +HETATM35240 O HOH B7492 21.580 -4.241 17.530 1.00 0.00 O +HETATM35241 H1 HOH B7492 20.698 -4.579 17.683 1.00 0.00 H +HETATM35242 H2 HOH B7492 22.019 -4.933 17.035 1.00 0.00 H +HETATM35243 O HOH B7493 27.793 -12.418 25.490 1.00 0.00 O +HETATM35244 H1 HOH B7493 28.707 -12.702 25.458 1.00 0.00 H +HETATM35245 H2 HOH B7493 27.756 -11.662 24.904 1.00 0.00 H +HETATM35246 O HOH B7494 30.015 -9.288 24.093 1.00 0.00 O +HETATM35247 H1 HOH B7494 30.323 -8.841 24.881 1.00 0.00 H +HETATM35248 H2 HOH B7494 30.727 -9.180 23.462 1.00 0.00 H +HETATM35249 O HOH B7495 26.095 7.412 33.357 1.00 0.00 O +HETATM35250 H1 HOH B7495 25.643 8.222 33.595 1.00 0.00 H +HETATM35251 H2 HOH B7495 25.541 6.715 33.707 1.00 0.00 H +HETATM35252 O HOH B7496 22.808 4.300 28.449 1.00 0.00 O +HETATM35253 H1 HOH B7496 22.762 3.906 27.578 1.00 0.00 H +HETATM35254 H2 HOH B7496 23.505 4.953 28.381 1.00 0.00 H +HETATM35255 O HOH B7497 32.739 -12.263 27.614 1.00 0.00 O +HETATM35256 H1 HOH B7497 32.298 -11.526 28.037 1.00 0.00 H +HETATM35257 H2 HOH B7497 32.914 -11.958 26.723 1.00 0.00 H +HETATM35258 O HOH B7498 30.059 -11.953 17.021 1.00 0.00 O +HETATM35259 H1 HOH B7498 30.628 -11.353 16.539 1.00 0.00 H +HETATM35260 H2 HOH B7498 30.578 -12.217 17.781 1.00 0.00 H +HETATM35261 O HOH B7499 26.074 -14.461 22.806 1.00 0.00 O +HETATM35262 H1 HOH B7499 26.318 -15.247 23.294 1.00 0.00 H +HETATM35263 H2 HOH B7499 26.909 -14.086 22.523 1.00 0.00 H +HETATM35264 O HOH B7500 28.669 5.513 24.603 1.00 0.00 O +HETATM35265 H1 HOH B7500 27.845 5.929 24.350 1.00 0.00 H +HETATM35266 H2 HOH B7500 28.687 4.694 24.108 1.00 0.00 H +HETATM35267 O HOH B7501 20.699 -17.076 28.828 1.00 0.00 O +HETATM35268 H1 HOH B7501 21.559 -17.484 28.725 1.00 0.00 H +HETATM35269 H2 HOH B7501 20.205 -17.690 29.372 1.00 0.00 H +HETATM35270 O HOH B7502 6.883 -13.375 31.018 1.00 0.00 O +HETATM35271 H1 HOH B7502 5.995 -13.448 31.365 1.00 0.00 H +HETATM35272 H2 HOH B7502 7.176 -12.505 31.288 1.00 0.00 H +HETATM35273 O HOH B7503 6.832 -1.854 25.014 1.00 0.00 O +HETATM35274 H1 HOH B7503 7.415 -1.726 25.763 1.00 0.00 H +HETATM35275 H2 HOH B7503 6.042 -2.244 25.388 1.00 0.00 H +HETATM35276 O HOH B7504 30.957 -6.683 28.436 1.00 0.00 O +HETATM35277 H1 HOH B7504 30.661 -5.955 28.982 1.00 0.00 H +HETATM35278 H2 HOH B7504 31.747 -7.003 28.872 1.00 0.00 H +HETATM35279 O HOH B7505 32.740 7.670 31.155 1.00 0.00 O +HETATM35280 H1 HOH B7505 32.258 7.163 31.808 1.00 0.00 H +HETATM35281 H2 HOH B7505 33.638 7.695 31.485 1.00 0.00 H +HETATM35282 O HOH B7506 30.416 -18.071 22.754 1.00 0.00 O +HETATM35283 H1 HOH B7506 29.812 -18.814 22.767 1.00 0.00 H +HETATM35284 H2 HOH B7506 31.286 -18.470 22.759 1.00 0.00 H +HETATM35285 O HOH B7507 25.046 -5.018 32.948 1.00 0.00 O +HETATM35286 H1 HOH B7507 25.861 -5.513 32.861 1.00 0.00 H +HETATM35287 H2 HOH B7507 25.328 -4.132 33.176 1.00 0.00 H +HETATM35288 O HOH B7508 33.394 -6.587 20.702 1.00 0.00 O +HETATM35289 H1 HOH B7508 33.367 -6.344 21.627 1.00 0.00 H +HETATM35290 H2 HOH B7508 33.529 -5.759 20.240 1.00 0.00 H +HETATM35291 O HOH B7509 10.797 -5.667 33.233 1.00 0.00 O +HETATM35292 H1 HOH B7509 11.469 -5.749 33.909 1.00 0.00 H +HETATM35293 H2 HOH B7509 10.048 -5.278 33.684 1.00 0.00 H +HETATM35294 O HOH B7510 30.133 -16.400 25.192 1.00 0.00 O +HETATM35295 H1 HOH B7510 30.294 -17.060 24.518 1.00 0.00 H +HETATM35296 H2 HOH B7510 30.997 -16.223 25.566 1.00 0.00 H +HETATM35297 O HOH B7511 33.520 -4.226 18.669 1.00 0.00 O +HETATM35298 H1 HOH B7511 32.691 -4.691 18.550 1.00 0.00 H +HETATM35299 H2 HOH B7511 33.898 -4.182 17.791 1.00 0.00 H +HETATM35300 O HOH B7512 27.049 -14.227 30.581 1.00 0.00 O +HETATM35301 H1 HOH B7512 26.373 -13.732 30.118 1.00 0.00 H +HETATM35302 H2 HOH B7512 27.667 -14.486 29.897 1.00 0.00 H +HETATM35303 O HOH B7513 10.034 -9.316 17.903 1.00 0.00 O +HETATM35304 H1 HOH B7513 9.328 -8.743 18.202 1.00 0.00 H +HETATM35305 H2 HOH B7513 10.752 -9.152 18.515 1.00 0.00 H +HETATM35306 O HOH B7514 23.577 -3.011 28.151 1.00 0.00 O +HETATM35307 H1 HOH B7514 23.534 -3.947 27.954 1.00 0.00 H +HETATM35308 H2 HOH B7514 24.446 -2.888 28.535 1.00 0.00 H +HETATM35309 O HOH B7515 31.109 -8.222 26.261 1.00 0.00 O +HETATM35310 H1 HOH B7515 30.748 -7.674 26.958 1.00 0.00 H +HETATM35311 H2 HOH B7515 31.908 -8.592 26.636 1.00 0.00 H +HETATM35312 O HOH B7516 32.866 -15.216 24.916 1.00 0.00 O +HETATM35313 H1 HOH B7516 33.019 -14.295 25.129 1.00 0.00 H +HETATM35314 H2 HOH B7516 33.189 -15.311 24.020 1.00 0.00 H +HETATM35315 O HOH B7517 22.414 -1.765 18.536 1.00 0.00 O +HETATM35316 H1 HOH B7517 22.350 -2.656 18.192 1.00 0.00 H +HETATM35317 H2 HOH B7517 23.041 -1.330 17.959 1.00 0.00 H +HETATM35318 O HOH B7518 28.887 -19.717 31.080 1.00 0.00 O +HETATM35319 H1 HOH B7518 29.332 -20.424 30.613 1.00 0.00 H +HETATM35320 H2 HOH B7518 29.577 -19.081 31.267 1.00 0.00 H +HETATM35321 O HOH B7519 14.142 -1.261 21.549 1.00 0.00 O +HETATM35322 H1 HOH B7519 14.073 -2.191 21.765 1.00 0.00 H +HETATM35323 H2 HOH B7519 13.502 -1.129 20.850 1.00 0.00 H +HETATM35324 O HOH B7520 6.543 -7.988 20.368 1.00 0.00 O +HETATM35325 H1 HOH B7520 6.395 -7.326 19.693 1.00 0.00 H +HETATM35326 H2 HOH B7520 5.873 -8.652 20.204 1.00 0.00 H +HETATM35327 O HOH B7521 21.890 -14.523 28.660 1.00 0.00 O +HETATM35328 H1 HOH B7521 22.784 -14.833 28.800 1.00 0.00 H +HETATM35329 H2 HOH B7521 21.355 -15.316 28.681 1.00 0.00 H +HETATM35330 O HOH B7522 30.889 -17.664 32.005 1.00 0.00 O +HETATM35331 H1 HOH B7522 31.788 -17.988 32.069 1.00 0.00 H +HETATM35332 H2 HOH B7522 30.741 -17.551 31.066 1.00 0.00 H +HETATM35333 O HOH B7523 31.665 -10.416 29.276 1.00 0.00 O +HETATM35334 H1 HOH B7523 31.981 -11.084 29.885 1.00 0.00 H +HETATM35335 H2 HOH B7523 30.728 -10.348 29.460 1.00 0.00 H +HETATM35336 O HOH B7524 28.649 -11.752 20.360 1.00 0.00 O +HETATM35337 H1 HOH B7524 28.843 -10.816 20.305 1.00 0.00 H +HETATM35338 H2 HOH B7524 29.066 -12.036 21.174 1.00 0.00 H +HETATM35339 O HOH B7525 24.025 -18.419 21.362 1.00 0.00 O +HETATM35340 H1 HOH B7525 23.800 -19.154 21.932 1.00 0.00 H +HETATM35341 H2 HOH B7525 24.981 -18.379 21.389 1.00 0.00 H +HETATM35342 O HOH B7526 35.036 0.279 29.338 1.00 0.00 O +HETATM35343 H1 HOH B7526 34.144 0.287 29.685 1.00 0.00 H +HETATM35344 H2 HOH B7526 34.924 0.265 28.388 1.00 0.00 H +HETATM35345 O HOH B7527 25.538 -11.819 26.921 1.00 0.00 O +HETATM35346 H1 HOH B7527 25.538 -10.935 26.554 1.00 0.00 H +HETATM35347 H2 HOH B7527 26.242 -12.271 26.458 1.00 0.00 H +HETATM35348 O HOH B7528 27.971 -2.363 30.583 1.00 0.00 O +HETATM35349 H1 HOH B7528 28.107 -1.629 31.181 1.00 0.00 H +HETATM35350 H2 HOH B7528 27.124 -2.186 30.173 1.00 0.00 H +HETATM35351 O HOH B7529 6.607 -8.402 23.321 1.00 0.00 O +HETATM35352 H1 HOH B7529 6.434 -8.617 22.404 1.00 0.00 H +HETATM35353 H2 HOH B7529 6.466 -9.224 23.791 1.00 0.00 H +HETATM35354 O HOH B7530 24.173 -13.951 25.801 1.00 0.00 O +HETATM35355 H1 HOH B7530 24.315 -13.881 24.857 1.00 0.00 H +HETATM35356 H2 HOH B7530 24.487 -13.119 26.154 1.00 0.00 H +HETATM35357 O HOH B7531 23.211 -18.069 28.554 1.00 0.00 O +HETATM35358 H1 HOH B7531 23.164 -18.261 29.491 1.00 0.00 H +HETATM35359 H2 HOH B7531 23.070 -18.914 28.129 1.00 0.00 H +HETATM35360 O HOH B7532 28.716 -14.141 19.141 1.00 0.00 O +HETATM35361 H1 HOH B7532 28.746 -13.223 19.410 1.00 0.00 H +HETATM35362 H2 HOH B7532 28.205 -14.138 18.332 1.00 0.00 H +HETATM35363 O HOH B7533 25.058 8.832 17.724 1.00 0.00 O +HETATM35364 H1 HOH B7533 26.015 8.824 17.718 1.00 0.00 H +HETATM35365 H2 HOH B7533 24.818 8.312 18.491 1.00 0.00 H +HETATM35366 O HOH B7534 35.031 1.117 33.658 1.00 0.00 O +HETATM35367 H1 HOH B7534 34.747 1.929 33.238 1.00 0.00 H +HETATM35368 H2 HOH B7534 35.920 1.302 33.960 1.00 0.00 H +HETATM35369 O HOH B7535 35.628 -16.874 25.590 1.00 0.00 O +HETATM35370 H1 HOH B7535 34.916 -17.499 25.727 1.00 0.00 H +HETATM35371 H2 HOH B7535 35.252 -16.026 25.824 1.00 0.00 H +HETATM35372 O HOH B7536 13.551 -19.257 23.916 1.00 0.00 O +HETATM35373 H1 HOH B7536 14.014 -18.782 24.606 1.00 0.00 H +HETATM35374 H2 HOH B7536 13.240 -18.574 23.322 1.00 0.00 H +HETATM35375 O HOH B7537 31.691 -13.984 19.728 1.00 0.00 O +HETATM35376 H1 HOH B7537 32.404 -13.710 19.151 1.00 0.00 H +HETATM35377 H2 HOH B7537 31.104 -14.485 19.162 1.00 0.00 H +HETATM35378 O HOH B7538 31.040 0.629 18.387 1.00 0.00 O +HETATM35379 H1 HOH B7538 31.128 0.814 17.452 1.00 0.00 H +HETATM35380 H2 HOH B7538 31.852 0.179 18.620 1.00 0.00 H +HETATM35381 O HOH B7539 35.033 -10.409 18.071 1.00 0.00 O +HETATM35382 H1 HOH B7539 35.411 -10.569 17.207 1.00 0.00 H +HETATM35383 H2 HOH B7539 34.516 -11.194 18.256 1.00 0.00 H +HETATM35384 O HOH B7540 27.392 -6.825 19.239 1.00 0.00 O +HETATM35385 H1 HOH B7540 27.402 -6.479 18.347 1.00 0.00 H +HETATM35386 H2 HOH B7540 26.584 -7.336 19.289 1.00 0.00 H +HETATM35387 O HOH B7541 33.659 5.584 17.056 1.00 0.00 O +HETATM35388 H1 HOH B7541 33.280 6.198 16.426 1.00 0.00 H +HETATM35389 H2 HOH B7541 34.419 6.045 17.411 1.00 0.00 H +HETATM35390 O HOH B7542 34.388 7.998 19.903 1.00 0.00 O +HETATM35391 H1 HOH B7542 34.504 7.099 20.211 1.00 0.00 H +HETATM35392 H2 HOH B7542 35.106 8.136 19.286 1.00 0.00 H +HETATM35393 O HOH B7543 28.061 4.285 17.674 1.00 0.00 O +HETATM35394 H1 HOH B7543 27.285 4.213 18.230 1.00 0.00 H +HETATM35395 H2 HOH B7543 28.134 3.429 17.252 1.00 0.00 H +HETATM35396 O HOH B7544 25.185 -0.927 21.647 1.00 0.00 O +HETATM35397 H1 HOH B7544 25.456 -1.685 21.130 1.00 0.00 H +HETATM35398 H2 HOH B7544 25.200 -0.197 21.028 1.00 0.00 H +HETATM35399 O HOH B7545 32.568 -9.615 22.403 1.00 0.00 O +HETATM35400 H1 HOH B7545 32.925 -8.750 22.601 1.00 0.00 H +HETATM35401 H2 HOH B7545 33.171 -9.981 21.755 1.00 0.00 H +HETATM35402 O HOH B7546 28.683 6.636 32.811 1.00 0.00 O +HETATM35403 H1 HOH B7546 27.746 6.634 33.005 1.00 0.00 H +HETATM35404 H2 HOH B7546 28.806 5.896 32.216 1.00 0.00 H +HETATM35405 O HOH B7547 7.342 -15.438 21.082 1.00 0.00 O +HETATM35406 H1 HOH B7547 7.021 -15.855 20.282 1.00 0.00 H +HETATM35407 H2 HOH B7547 6.714 -15.697 21.756 1.00 0.00 H +HETATM35408 O HOH B7548 32.340 8.708 18.079 1.00 0.00 O +HETATM35409 H1 HOH B7548 33.160 8.357 18.426 1.00 0.00 H +HETATM35410 H2 HOH B7548 31.960 9.197 18.809 1.00 0.00 H +HETATM35411 O HOH B7549 29.804 -1.677 18.621 1.00 0.00 O +HETATM35412 H1 HOH B7549 30.162 -0.812 18.420 1.00 0.00 H +HETATM35413 H2 HOH B7549 30.456 -2.079 19.196 1.00 0.00 H +HETATM35414 O HOH B7550 33.517 -17.247 17.644 1.00 0.00 O +HETATM35415 H1 HOH B7550 32.767 -17.820 17.805 1.00 0.00 H +HETATM35416 H2 HOH B7550 33.199 -16.370 17.855 1.00 0.00 H +HETATM35417 O HOH B7551 35.042 -17.020 32.927 1.00 0.00 O +HETATM35418 H1 HOH B7551 34.865 -17.801 33.452 1.00 0.00 H +HETATM35419 H2 HOH B7551 34.535 -16.327 33.351 1.00 0.00 H +HETATM35420 O HOH B7552 29.629 -15.479 21.926 1.00 0.00 O +HETATM35421 H1 HOH B7552 29.513 -15.663 20.994 1.00 0.00 H +HETATM35422 H2 HOH B7552 29.876 -16.321 22.308 1.00 0.00 H +HETATM35423 O HOH B7553 29.234 -7.465 31.048 1.00 0.00 O +HETATM35424 H1 HOH B7553 28.935 -7.558 30.144 1.00 0.00 H +HETATM35425 H2 HOH B7553 29.494 -6.547 31.122 1.00 0.00 H +HETATM35426 O HOH B7554 26.911 -15.973 27.092 1.00 0.00 O +HETATM35427 H1 HOH B7554 27.799 -15.755 27.375 1.00 0.00 H +HETATM35428 H2 HOH B7554 26.585 -15.169 26.686 1.00 0.00 H +HETATM35429 O HOH B7555 10.906 -8.630 24.403 1.00 0.00 O +HETATM35430 H1 HOH B7555 10.473 -9.263 24.977 1.00 0.00 H +HETATM35431 H2 HOH B7555 11.203 -7.937 24.992 1.00 0.00 H +HETATM35432 O HOH B7556 11.680 -14.147 29.845 1.00 0.00 O +HETATM35433 H1 HOH B7556 12.390 -14.260 29.213 1.00 0.00 H +HETATM35434 H2 HOH B7556 11.608 -13.200 29.959 1.00 0.00 H +HETATM35435 O HOH B7557 6.137 -10.420 30.753 1.00 0.00 O +HETATM35436 H1 HOH B7557 5.455 -10.405 31.425 1.00 0.00 H +HETATM35437 H2 HOH B7557 5.853 -11.097 30.138 1.00 0.00 H +HETATM35438 O HOH B7558 27.635 -6.239 32.973 1.00 0.00 O +HETATM35439 H1 HOH B7558 28.276 -6.807 32.545 1.00 0.00 H +HETATM35440 H2 HOH B7558 28.118 -5.835 33.694 1.00 0.00 H +HETATM35441 O HOH B7559 8.765 -4.277 34.297 1.00 0.00 O +HETATM35442 H1 HOH B7559 8.916 -3.450 34.754 1.00 0.00 H +HETATM35443 H2 HOH B7559 7.952 -4.138 33.811 1.00 0.00 H +HETATM35444 O HOH B7560 19.370 -13.733 32.494 1.00 0.00 O +HETATM35445 H1 HOH B7560 19.873 -13.338 31.782 1.00 0.00 H +HETATM35446 H2 HOH B7560 19.056 -12.988 33.007 1.00 0.00 H +HETATM35447 O HOH B7561 22.844 -17.944 31.118 1.00 0.00 O +HETATM35448 H1 HOH B7561 23.085 -18.502 31.858 1.00 0.00 H +HETATM35449 H2 HOH B7561 22.624 -17.101 31.515 1.00 0.00 H +HETATM35450 O HOH B7562 33.102 -11.890 24.232 1.00 0.00 O +HETATM35451 H1 HOH B7562 32.707 -11.130 23.804 1.00 0.00 H +HETATM35452 H2 HOH B7562 33.081 -12.577 23.566 1.00 0.00 H +HETATM35453 O HOH B7563 10.267 -11.980 17.216 1.00 0.00 O +HETATM35454 H1 HOH B7563 10.178 -11.044 17.395 1.00 0.00 H +HETATM35455 H2 HOH B7563 11.208 -12.146 17.271 1.00 0.00 H +HETATM35456 O HOH B7564 9.207 -14.892 31.578 1.00 0.00 O +HETATM35457 H1 HOH B7564 9.915 -14.439 31.119 1.00 0.00 H +HETATM35458 H2 HOH B7564 8.475 -14.275 31.559 1.00 0.00 H +HETATM35459 O HOH B7565 7.338 -15.627 34.217 1.00 0.00 O +HETATM35460 H1 HOH B7565 6.896 -16.073 33.494 1.00 0.00 H +HETATM35461 H2 HOH B7565 6.709 -14.969 34.513 1.00 0.00 H +HETATM35462 O HOH B7566 9.414 -17.047 22.396 1.00 0.00 O +HETATM35463 H1 HOH B7566 10.368 -16.970 22.429 1.00 0.00 H +HETATM35464 H2 HOH B7566 9.131 -16.302 21.866 1.00 0.00 H +HETATM35465 O HOH B7567 24.144 5.515 17.572 1.00 0.00 O +HETATM35466 H1 HOH B7567 24.241 6.417 17.878 1.00 0.00 H +HETATM35467 H2 HOH B7567 24.825 5.414 16.906 1.00 0.00 H +HETATM35468 O HOH B7568 29.948 -4.868 30.288 1.00 0.00 O +HETATM35469 H1 HOH B7568 29.366 -4.139 30.075 1.00 0.00 H +HETATM35470 H2 HOH B7568 30.510 -4.530 30.986 1.00 0.00 H +HETATM35471 O HOH B7569 28.175 -4.609 21.143 1.00 0.00 O +HETATM35472 H1 HOH B7569 27.517 -4.098 20.671 1.00 0.00 H +HETATM35473 H2 HOH B7569 28.118 -5.485 20.762 1.00 0.00 H +HETATM35474 O HOH B7570 25.182 -20.127 34.092 1.00 0.00 O +HETATM35475 H1 HOH B7570 25.480 -19.837 33.230 1.00 0.00 H +HETATM35476 H2 HOH B7570 24.308 -19.749 34.184 1.00 0.00 H +HETATM35477 O HOH B7571 27.599 9.545 21.145 1.00 0.00 O +HETATM35478 H1 HOH B7571 27.120 10.367 21.241 1.00 0.00 H +HETATM35479 H2 HOH B7571 27.921 9.350 22.025 1.00 0.00 H +HETATM35480 O HOH B7572 25.406 3.812 30.415 1.00 0.00 O +HETATM35481 H1 HOH B7572 25.906 3.955 29.611 1.00 0.00 H +HETATM35482 H2 HOH B7572 26.008 3.341 30.991 1.00 0.00 H +HETATM35483 O HOH B7573 21.865 -17.593 23.891 1.00 0.00 O +HETATM35484 H1 HOH B7573 22.126 -18.469 23.608 1.00 0.00 H +HETATM35485 H2 HOH B7573 22.685 -17.166 24.137 1.00 0.00 H +HETATM35486 O HOH B7574 23.483 -16.537 25.678 1.00 0.00 O +HETATM35487 H1 HOH B7574 23.650 -15.607 25.834 1.00 0.00 H +HETATM35488 H2 HOH B7574 23.323 -16.902 26.548 1.00 0.00 H +HETATM35489 O HOH B7575 25.957 3.922 19.679 1.00 0.00 O +HETATM35490 H1 HOH B7575 25.233 4.411 19.290 1.00 0.00 H +HETATM35491 H2 HOH B7575 25.878 4.084 20.619 1.00 0.00 H +HETATM35492 O HOH B7576 32.777 1.229 24.981 1.00 0.00 O +HETATM35493 H1 HOH B7576 32.645 1.813 25.728 1.00 0.00 H +HETATM35494 H2 HOH B7576 31.994 0.679 24.964 1.00 0.00 H +HETATM35495 O HOH B7577 26.742 -18.075 21.594 1.00 0.00 O +HETATM35496 H1 HOH B7577 26.739 -17.526 22.379 1.00 0.00 H +HETATM35497 H2 HOH B7577 27.189 -17.546 20.933 1.00 0.00 H +HETATM35498 O HOH B7578 27.636 -10.046 33.075 1.00 0.00 O +HETATM35499 H1 HOH B7578 27.611 -9.867 32.134 1.00 0.00 H +HETATM35500 H2 HOH B7578 28.516 -10.391 33.230 1.00 0.00 H +HETATM35501 O HOH B7579 22.237 -2.095 30.210 1.00 0.00 O +HETATM35502 H1 HOH B7579 22.357 -2.685 29.466 1.00 0.00 H +HETATM35503 H2 HOH B7579 23.075 -1.642 30.294 1.00 0.00 H +HETATM35504 O HOH B7580 33.492 -2.754 26.216 1.00 0.00 O +HETATM35505 H1 HOH B7580 33.375 -2.888 27.156 1.00 0.00 H +HETATM35506 H2 HOH B7580 33.936 -1.908 26.148 1.00 0.00 H +HETATM35507 O HOH B7581 6.661 5.418 30.826 1.00 0.00 O +HETATM35508 H1 HOH B7581 5.837 5.054 31.148 1.00 0.00 H +HETATM35509 H2 HOH B7581 6.859 4.906 30.042 1.00 0.00 H +HETATM35510 O HOH B7582 7.708 8.148 20.363 1.00 0.00 O +HETATM35511 H1 HOH B7582 7.276 8.589 19.632 1.00 0.00 H +HETATM35512 H2 HOH B7582 8.095 8.858 20.876 1.00 0.00 H +HETATM35513 O HOH B7583 23.087 -0.571 23.788 1.00 0.00 O +HETATM35514 H1 HOH B7583 22.199 -0.916 23.882 1.00 0.00 H +HETATM35515 H2 HOH B7583 23.349 -0.822 22.902 1.00 0.00 H +HETATM35516 O HOH B7584 32.303 -2.622 30.414 1.00 0.00 O +HETATM35517 H1 HOH B7584 31.907 -2.402 31.258 1.00 0.00 H +HETATM35518 H2 HOH B7584 32.440 -3.569 30.454 1.00 0.00 H +HETATM35519 O HOH B7585 25.560 3.361 22.307 1.00 0.00 O +HETATM35520 H1 HOH B7585 25.087 2.529 22.324 1.00 0.00 H +HETATM35521 H2 HOH B7585 26.474 3.120 22.458 1.00 0.00 H +HETATM35522 O HOH B7586 28.672 1.440 30.346 1.00 0.00 O +HETATM35523 H1 HOH B7586 28.197 1.424 29.515 1.00 0.00 H +HETATM35524 H2 HOH B7586 29.580 1.254 30.107 1.00 0.00 H +HETATM35525 O HOH B7587 27.154 6.838 20.789 1.00 0.00 O +HETATM35526 H1 HOH B7587 27.461 6.517 19.941 1.00 0.00 H +HETATM35527 H2 HOH B7587 27.429 7.755 20.812 1.00 0.00 H +HETATM35528 O HOH B7588 28.194 2.997 23.104 1.00 0.00 O +HETATM35529 H1 HOH B7588 28.142 2.213 23.651 1.00 0.00 H +HETATM35530 H2 HOH B7588 29.112 3.044 22.837 1.00 0.00 H +HETATM35531 O HOH B7589 30.857 -16.939 29.265 1.00 0.00 O +HETATM35532 H1 HOH B7589 30.484 -17.546 28.626 1.00 0.00 H +HETATM35533 H2 HOH B7589 31.713 -16.707 28.905 1.00 0.00 H +HETATM35534 O HOH B7590 8.681 6.582 32.427 1.00 0.00 O +HETATM35535 H1 HOH B7590 8.040 6.108 31.898 1.00 0.00 H +HETATM35536 H2 HOH B7590 8.744 7.443 32.014 1.00 0.00 H +HETATM35537 O HOH B7591 29.740 1.640 20.590 1.00 0.00 O +HETATM35538 H1 HOH B7591 30.385 2.263 20.924 1.00 0.00 H +HETATM35539 H2 HOH B7591 30.065 1.399 19.723 1.00 0.00 H +HETATM35540 O HOH B7592 30.951 -3.666 20.585 1.00 0.00 O +HETATM35541 H1 HOH B7592 31.058 -4.322 19.896 1.00 0.00 H +HETATM35542 H2 HOH B7592 30.117 -3.888 21.000 1.00 0.00 H +HETATM35543 O HOH B7593 33.700 -5.143 30.980 1.00 0.00 O +HETATM35544 H1 HOH B7593 33.956 -6.032 30.736 1.00 0.00 H +HETATM35545 H2 HOH B7593 34.334 -4.580 30.534 1.00 0.00 H +HETATM35546 O HOH B7594 27.125 -2.509 25.846 1.00 0.00 O +HETATM35547 H1 HOH B7594 26.315 -2.221 26.267 1.00 0.00 H +HETATM35548 H2 HOH B7594 26.835 -3.016 25.088 1.00 0.00 H +HETATM35549 O HOH B7595 26.937 1.112 27.762 1.00 0.00 O +HETATM35550 H1 HOH B7595 26.000 1.195 27.939 1.00 0.00 H +HETATM35551 H2 HOH B7595 26.984 0.736 26.883 1.00 0.00 H +HETATM35552 O HOH B7596 25.341 1.354 24.446 1.00 0.00 O +HETATM35553 H1 HOH B7596 24.746 0.686 24.105 1.00 0.00 H +HETATM35554 H2 HOH B7596 26.139 0.874 24.665 1.00 0.00 H +HETATM35555 O HOH B7597 29.332 -2.438 27.368 1.00 0.00 O +HETATM35556 H1 HOH B7597 29.781 -3.252 27.141 1.00 0.00 H +HETATM35557 H2 HOH B7597 28.581 -2.406 26.775 1.00 0.00 H +HETATM35558 O HOH B7598 33.099 5.650 23.362 1.00 0.00 O +HETATM35559 H1 HOH B7598 33.386 4.747 23.492 1.00 0.00 H +HETATM35560 H2 HOH B7598 33.024 5.744 22.412 1.00 0.00 H +HETATM35561 O HOH B7599 34.626 -4.936 34.239 1.00 0.00 O +HETATM35562 H1 HOH B7599 34.296 -5.142 35.113 1.00 0.00 H +HETATM35563 H2 HOH B7599 34.186 -5.561 33.663 1.00 0.00 H +HETATM35564 O HOH B7600 31.144 -18.045 19.129 1.00 0.00 O +HETATM35565 H1 HOH B7600 30.325 -17.552 19.084 1.00 0.00 H +HETATM35566 H2 HOH B7600 30.907 -18.867 19.558 1.00 0.00 H +HETATM35567 O HOH B7601 33.466 -3.708 21.816 1.00 0.00 O +HETATM35568 H1 HOH B7601 32.793 -3.741 21.136 1.00 0.00 H +HETATM35569 H2 HOH B7601 33.855 -2.837 21.727 1.00 0.00 H +HETATM35570 O HOH B7602 17.423 -16.005 32.321 1.00 0.00 O +HETATM35571 H1 HOH B7602 16.686 -15.799 32.897 1.00 0.00 H +HETATM35572 H2 HOH B7602 18.125 -15.424 32.613 1.00 0.00 H +HETATM35573 O HOH B7603 30.256 9.527 20.120 1.00 0.00 O +HETATM35574 H1 HOH B7603 29.309 9.414 20.196 1.00 0.00 H +HETATM35575 H2 HOH B7603 30.610 9.118 20.910 1.00 0.00 H +HETATM35576 O HOH B7604 29.783 8.283 25.526 1.00 0.00 O +HETATM35577 H1 HOH B7604 30.615 7.810 25.541 1.00 0.00 H +HETATM35578 H2 HOH B7604 29.152 7.670 25.903 1.00 0.00 H +HETATM35579 O HOH B7605 33.258 8.157 24.441 1.00 0.00 O +HETATM35580 H1 HOH B7605 33.195 7.205 24.360 1.00 0.00 H +HETATM35581 H2 HOH B7605 33.183 8.322 25.381 1.00 0.00 H +HETATM35582 O HOH B7606 32.346 3.051 33.972 1.00 0.00 O +HETATM35583 H1 HOH B7606 32.675 3.344 33.122 1.00 0.00 H +HETATM35584 H2 HOH B7606 32.069 2.147 33.824 1.00 0.00 H +HETATM35585 O HOH B7607 34.271 3.231 18.987 1.00 0.00 O +HETATM35586 H1 HOH B7607 35.175 3.536 19.055 1.00 0.00 H +HETATM35587 H2 HOH B7607 33.858 3.838 18.373 1.00 0.00 H +HETATM35588 O HOH B7608 23.730 9.148 30.704 1.00 0.00 O +HETATM35589 H1 HOH B7608 24.453 9.771 30.772 1.00 0.00 H +HETATM35590 H2 HOH B7608 24.149 8.317 30.482 1.00 0.00 H +HETATM35591 O HOH B7609 30.931 5.824 28.628 1.00 0.00 O +HETATM35592 H1 HOH B7609 30.680 5.411 27.802 1.00 0.00 H +HETATM35593 H2 HOH B7609 30.305 6.540 28.738 1.00 0.00 H +HETATM35594 O HOH B7610 21.089 3.276 19.891 1.00 0.00 O +HETATM35595 H1 HOH B7610 21.572 3.094 19.085 1.00 0.00 H +HETATM35596 H2 HOH B7610 20.994 2.421 20.311 1.00 0.00 H +HETATM35597 O HOH B7611 19.139 7.733 32.218 1.00 0.00 O +HETATM35598 H1 HOH B7611 20.075 7.664 32.405 1.00 0.00 H +HETATM35599 H2 HOH B7611 18.892 6.864 31.902 1.00 0.00 H +HETATM35600 O HOH B7612 30.795 4.973 18.666 1.00 0.00 O +HETATM35601 H1 HOH B7612 29.884 4.682 18.682 1.00 0.00 H +HETATM35602 H2 HOH B7612 31.016 5.019 17.736 1.00 0.00 H +HETATM35603 O HOH B7613 26.782 6.980 23.403 1.00 0.00 O +HETATM35604 H1 HOH B7613 27.047 6.753 22.512 1.00 0.00 H +HETATM35605 H2 HOH B7613 27.164 7.844 23.555 1.00 0.00 H +HETATM35606 O HOH B7614 21.675 -15.622 32.626 1.00 0.00 O +HETATM35607 H1 HOH B7614 21.709 -15.676 33.581 1.00 0.00 H +HETATM35608 H2 HOH B7614 21.081 -14.892 32.449 1.00 0.00 H +HETATM35609 O HOH B7615 8.508 7.277 29.122 1.00 0.00 O +HETATM35610 H1 HOH B7615 7.652 6.852 29.070 1.00 0.00 H +HETATM35611 H2 HOH B7615 8.896 7.144 28.258 1.00 0.00 H +HETATM35612 O HOH B7616 34.320 -0.985 20.717 1.00 0.00 O +HETATM35613 H1 HOH B7616 35.188 -1.363 20.572 1.00 0.00 H +HETATM35614 H2 HOH B7616 33.790 -1.318 19.993 1.00 0.00 H +HETATM35615 O HOH B7617 32.948 -1.296 18.397 1.00 0.00 O +HETATM35616 H1 HOH B7617 33.441 -1.011 17.627 1.00 0.00 H +HETATM35617 H2 HOH B7617 32.975 -2.252 18.359 1.00 0.00 H +HETATM35618 O HOH B7618 5.799 5.686 20.497 1.00 0.00 O +HETATM35619 H1 HOH B7618 6.231 5.144 19.836 1.00 0.00 H +HETATM35620 H2 HOH B7618 6.472 6.307 20.775 1.00 0.00 H +HETATM35621 O HOH B7619 27.535 0.079 25.141 1.00 0.00 O +HETATM35622 H1 HOH B7619 27.420 -0.865 25.244 1.00 0.00 H +HETATM35623 H2 HOH B7619 28.040 0.173 24.334 1.00 0.00 H +HETATM35624 O HOH B7620 26.449 5.596 28.401 1.00 0.00 O +HETATM35625 H1 HOH B7620 26.232 5.759 27.483 1.00 0.00 H +HETATM35626 H2 HOH B7620 26.424 6.460 28.811 1.00 0.00 H +HETATM35627 O HOH B7621 32.985 -19.006 23.122 1.00 0.00 O +HETATM35628 H1 HOH B7621 33.259 -18.523 22.342 1.00 0.00 H +HETATM35629 H2 HOH B7621 33.642 -19.695 23.221 1.00 0.00 H +HETATM35630 O HOH B7622 24.121 0.707 28.195 1.00 0.00 O +HETATM35631 H1 HOH B7622 23.918 0.077 27.504 1.00 0.00 H +HETATM35632 H2 HOH B7622 23.499 1.421 28.060 1.00 0.00 H +HETATM35633 O HOH B7623 33.221 8.737 27.293 1.00 0.00 O +HETATM35634 H1 HOH B7623 33.080 9.185 28.127 1.00 0.00 H +HETATM35635 H2 HOH B7623 34.130 8.441 27.329 1.00 0.00 H +HETATM35636 O HOH B7624 35.133 -10.577 20.794 1.00 0.00 O +HETATM35637 H1 HOH B7624 34.865 -10.745 19.891 1.00 0.00 H +HETATM35638 H2 HOH B7624 35.967 -11.037 20.887 1.00 0.00 H +HETATM35639 O HOH B7625 30.568 8.366 29.749 1.00 0.00 O +HETATM35640 H1 HOH B7625 31.296 7.880 30.136 1.00 0.00 H +HETATM35641 H2 HOH B7625 30.978 9.126 29.337 1.00 0.00 H +HETATM35642 O HOH B7626 31.889 0.390 33.388 1.00 0.00 O +HETATM35643 H1 HOH B7626 31.588 -0.450 33.042 1.00 0.00 H +HETATM35644 H2 HOH B7626 32.780 0.218 33.693 1.00 0.00 H +HETATM35645 O HOH B7627 6.549 9.773 26.803 1.00 0.00 O +HETATM35646 H1 HOH B7627 7.047 9.212 26.207 1.00 0.00 H +HETATM35647 H2 HOH B7627 5.706 9.897 26.367 1.00 0.00 H +HETATM35648 O HOH B7628 5.757 -19.907 22.999 1.00 0.00 O +HETATM35649 H1 HOH B7628 5.762 -19.979 22.044 1.00 0.00 H +HETATM35650 H2 HOH B7628 6.302 -20.635 23.297 1.00 0.00 H +HETATM35651 O HOH B7629 25.734 6.128 25.812 1.00 0.00 O +HETATM35652 H1 HOH B7629 26.011 6.183 24.898 1.00 0.00 H +HETATM35653 H2 HOH B7629 25.507 7.027 26.049 1.00 0.00 H +HETATM35654 O HOH B7630 23.431 -18.688 18.870 1.00 0.00 O +HETATM35655 H1 HOH B7630 23.446 -18.878 19.808 1.00 0.00 H +HETATM35656 H2 HOH B7630 23.624 -19.528 18.452 1.00 0.00 H +HETATM35657 O HOH B7631 26.913 1.255 20.058 1.00 0.00 O +HETATM35658 H1 HOH B7631 27.819 1.416 20.321 1.00 0.00 H +HETATM35659 H2 HOH B7631 26.557 2.125 19.881 1.00 0.00 H +HETATM35660 O HOH B7632 30.462 -2.051 32.385 1.00 0.00 O +HETATM35661 H1 HOH B7632 30.746 -2.911 32.693 1.00 0.00 H +HETATM35662 H2 HOH B7632 29.891 -1.724 33.080 1.00 0.00 H +HETATM35663 O HOH B7633 31.568 2.891 27.029 1.00 0.00 O +HETATM35664 H1 HOH B7633 30.669 2.713 27.304 1.00 0.00 H +HETATM35665 H2 HOH B7633 31.506 3.693 26.510 1.00 0.00 H +HETATM35666 O HOH B7634 6.179 2.847 25.241 1.00 0.00 O +HETATM35667 H1 HOH B7634 5.814 3.252 24.455 1.00 0.00 H +HETATM35668 H2 HOH B7634 5.485 2.925 25.896 1.00 0.00 H +HETATM35669 O HOH B7635 31.707 8.470 22.182 1.00 0.00 O +HETATM35670 H1 HOH B7635 32.146 8.760 22.982 1.00 0.00 H +HETATM35671 H2 HOH B7635 32.159 7.661 21.941 1.00 0.00 H +HETATM35672 O HOH B7636 27.627 7.361 17.873 1.00 0.00 O +HETATM35673 H1 HOH B7636 28.552 7.426 17.636 1.00 0.00 H +HETATM35674 H2 HOH B7636 27.356 6.503 17.546 1.00 0.00 H +HETATM35675 O HOH B7637 23.241 0.559 20.079 1.00 0.00 O +HETATM35676 H1 HOH B7637 23.043 -0.292 19.687 1.00 0.00 H +HETATM35677 H2 HOH B7637 23.401 1.135 19.332 1.00 0.00 H +HETATM35678 O HOH B7638 34.961 -0.079 26.466 1.00 0.00 O +HETATM35679 H1 HOH B7638 35.767 0.322 26.140 1.00 0.00 H +HETATM35680 H2 HOH B7638 34.341 0.009 25.742 1.00 0.00 H +HETATM35681 O HOH B7639 9.424 -17.546 18.391 1.00 0.00 O +HETATM35682 H1 HOH B7639 8.787 -17.088 17.842 1.00 0.00 H +HETATM35683 H2 HOH B7639 8.897 -18.132 18.933 1.00 0.00 H +HETATM35684 O HOH B7640 31.786 6.218 20.764 1.00 0.00 O +HETATM35685 H1 HOH B7640 31.295 7.027 20.907 1.00 0.00 H +HETATM35686 H2 HOH B7640 31.438 5.869 19.944 1.00 0.00 H +HETATM35687 O HOH B7641 8.332 0.975 17.390 1.00 0.00 O +HETATM35688 H1 HOH B7641 7.491 1.433 17.399 1.00 0.00 H +HETATM35689 H2 HOH B7641 8.518 0.835 16.461 1.00 0.00 H +HETATM35690 O HOH B7642 29.221 0.260 22.958 1.00 0.00 O +HETATM35691 H1 HOH B7642 30.083 -0.139 23.077 1.00 0.00 H +HETATM35692 H2 HOH B7642 29.252 0.644 22.082 1.00 0.00 H +HETATM35693 O HOH B7643 26.647 1.770 34.201 1.00 0.00 O +HETATM35694 H1 HOH B7643 26.269 1.875 35.075 1.00 0.00 H +HETATM35695 H2 HOH B7643 27.085 2.603 34.027 1.00 0.00 H +HETATM35696 O HOH B7644 27.944 -19.583 16.875 1.00 0.00 O +HETATM35697 H1 HOH B7644 28.477 -19.860 17.620 1.00 0.00 H +HETATM35698 H2 HOH B7644 28.580 -19.369 16.192 1.00 0.00 H +HETATM35699 O HOH B7645 6.497 -13.969 17.760 1.00 0.00 O +HETATM35700 H1 HOH B7645 6.826 -13.515 16.984 1.00 0.00 H +HETATM35701 H2 HOH B7645 7.241 -13.988 18.361 1.00 0.00 H +HETATM35702 O HOH B7646 9.749 23.489 -29.384 1.00 0.00 O +HETATM35703 H1 HOH B7646 9.649 24.238 -28.797 1.00 0.00 H +HETATM35704 H2 HOH B7646 10.294 22.872 -28.896 1.00 0.00 H +HETATM35705 O HOH B7647 25.030 26.818 -39.683 1.00 0.00 O +HETATM35706 H1 HOH B7647 24.935 25.940 -39.313 1.00 0.00 H +HETATM35707 H2 HOH B7647 24.265 26.923 -40.248 1.00 0.00 H +HETATM35708 O HOH B7648 12.592 37.088 -39.012 1.00 0.00 O +HETATM35709 H1 HOH B7648 11.887 36.531 -38.682 1.00 0.00 H +HETATM35710 H2 HOH B7648 12.617 37.827 -38.404 1.00 0.00 H +HETATM35711 O HOH B7649 12.339 28.524 -21.675 1.00 0.00 O +HETATM35712 H1 HOH B7649 12.012 29.179 -21.057 1.00 0.00 H +HETATM35713 H2 HOH B7649 13.281 28.687 -21.720 1.00 0.00 H +HETATM35714 O HOH B7650 17.513 21.782 -31.064 1.00 0.00 O +HETATM35715 H1 HOH B7650 16.918 21.059 -30.865 1.00 0.00 H +HETATM35716 H2 HOH B7650 18.385 21.390 -31.036 1.00 0.00 H +HETATM35717 O HOH B7651 11.507 16.783 -34.444 1.00 0.00 O +HETATM35718 H1 HOH B7651 11.042 15.986 -34.697 1.00 0.00 H +HETATM35719 H2 HOH B7651 11.531 17.310 -35.243 1.00 0.00 H +HETATM35720 O HOH B7652 20.733 27.642 -27.540 1.00 0.00 O +HETATM35721 H1 HOH B7652 19.922 27.460 -28.015 1.00 0.00 H +HETATM35722 H2 HOH B7652 21.418 27.586 -28.207 1.00 0.00 H +HETATM35723 O HOH B7653 6.264 23.887 -34.609 1.00 0.00 O +HETATM35724 H1 HOH B7653 5.441 24.207 -34.981 1.00 0.00 H +HETATM35725 H2 HOH B7653 6.537 23.186 -35.200 1.00 0.00 H +HETATM35726 O HOH B7654 24.484 28.427 -33.861 1.00 0.00 O +HETATM35727 H1 HOH B7654 24.097 27.986 -33.104 1.00 0.00 H +HETATM35728 H2 HOH B7654 23.777 28.970 -34.209 1.00 0.00 H +HETATM35729 O HOH B7655 16.854 21.162 -37.441 1.00 0.00 O +HETATM35730 H1 HOH B7655 16.270 21.612 -36.831 1.00 0.00 H +HETATM35731 H2 HOH B7655 17.307 20.511 -36.905 1.00 0.00 H +HETATM35732 O HOH B7656 27.708 19.318 -36.809 1.00 0.00 O +HETATM35733 H1 HOH B7656 27.619 19.552 -37.733 1.00 0.00 H +HETATM35734 H2 HOH B7656 28.367 19.925 -36.471 1.00 0.00 H +HETATM35735 O HOH B7657 11.243 23.500 -34.195 1.00 0.00 O +HETATM35736 H1 HOH B7657 11.393 23.531 -33.250 1.00 0.00 H +HETATM35737 H2 HOH B7657 10.382 23.900 -34.315 1.00 0.00 H +HETATM35738 O HOH B7658 34.936 28.774 -27.943 1.00 0.00 O +HETATM35739 H1 HOH B7658 35.276 29.347 -27.255 1.00 0.00 H +HETATM35740 H2 HOH B7658 35.526 28.912 -28.684 1.00 0.00 H +HETATM35741 O HOH B7659 18.559 35.366 -28.947 1.00 0.00 O +HETATM35742 H1 HOH B7659 19.492 35.174 -29.036 1.00 0.00 H +HETATM35743 H2 HOH B7659 18.152 34.935 -29.698 1.00 0.00 H +HETATM35744 O HOH B7660 33.665 15.377 -37.596 1.00 0.00 O +HETATM35745 H1 HOH B7660 32.725 15.497 -37.732 1.00 0.00 H +HETATM35746 H2 HOH B7660 33.844 14.493 -37.915 1.00 0.00 H +HETATM35747 O HOH B7661 23.991 31.173 -42.464 1.00 0.00 O +HETATM35748 H1 HOH B7661 23.337 31.863 -42.578 1.00 0.00 H +HETATM35749 H2 HOH B7661 23.907 30.631 -43.248 1.00 0.00 H +HETATM35750 O HOH B7662 16.313 25.798 -36.480 1.00 0.00 O +HETATM35751 H1 HOH B7662 16.762 26.639 -36.396 1.00 0.00 H +HETATM35752 H2 HOH B7662 15.505 25.907 -35.978 1.00 0.00 H +HETATM35753 O HOH B7663 34.428 19.753 -27.372 1.00 0.00 O +HETATM35754 H1 HOH B7663 33.489 19.814 -27.546 1.00 0.00 H +HETATM35755 H2 HOH B7663 34.485 19.410 -26.480 1.00 0.00 H +HETATM35756 O HOH B7664 8.017 30.584 -39.299 1.00 0.00 O +HETATM35757 H1 HOH B7664 8.810 31.120 -39.298 1.00 0.00 H +HETATM35758 H2 HOH B7664 8.301 29.734 -38.963 1.00 0.00 H +HETATM35759 O HOH B7665 23.606 24.270 -32.480 1.00 0.00 O +HETATM35760 H1 HOH B7665 22.880 24.178 -33.097 1.00 0.00 H +HETATM35761 H2 HOH B7665 23.332 23.770 -31.711 1.00 0.00 H +HETATM35762 O HOH B7666 19.158 24.492 -42.610 1.00 0.00 O +HETATM35763 H1 HOH B7666 18.529 23.791 -42.439 1.00 0.00 H +HETATM35764 H2 HOH B7666 18.706 25.077 -43.218 1.00 0.00 H +HETATM35765 O HOH B7667 22.561 31.842 -29.778 1.00 0.00 O +HETATM35766 H1 HOH B7667 22.906 32.718 -29.947 1.00 0.00 H +HETATM35767 H2 HOH B7667 23.291 31.254 -29.972 1.00 0.00 H +HETATM35768 O HOH B7668 17.388 32.932 -34.602 1.00 0.00 O +HETATM35769 H1 HOH B7668 17.318 33.696 -35.173 1.00 0.00 H +HETATM35770 H2 HOH B7668 17.704 32.232 -35.174 1.00 0.00 H +HETATM35771 O HOH B7669 20.159 35.863 -41.254 1.00 0.00 O +HETATM35772 H1 HOH B7669 20.783 35.857 -41.980 1.00 0.00 H +HETATM35773 H2 HOH B7669 20.600 35.378 -40.556 1.00 0.00 H +HETATM35774 O HOH B7670 7.217 17.682 -38.007 1.00 0.00 O +HETATM35775 H1 HOH B7670 7.541 16.894 -38.442 1.00 0.00 H +HETATM35776 H2 HOH B7670 8.003 18.108 -37.664 1.00 0.00 H +HETATM35777 O HOH B7671 10.006 11.509 -26.507 1.00 0.00 O +HETATM35778 H1 HOH B7671 9.075 11.646 -26.681 1.00 0.00 H +HETATM35779 H2 HOH B7671 10.396 11.385 -27.372 1.00 0.00 H +HETATM35780 O HOH B7672 16.647 11.995 -24.999 1.00 0.00 O +HETATM35781 H1 HOH B7672 16.385 12.916 -25.006 1.00 0.00 H +HETATM35782 H2 HOH B7672 17.320 11.942 -24.321 1.00 0.00 H +HETATM35783 O HOH B7673 20.783 10.494 -34.273 1.00 0.00 O +HETATM35784 H1 HOH B7673 20.393 11.242 -34.725 1.00 0.00 H +HETATM35785 H2 HOH B7673 20.718 9.774 -34.900 1.00 0.00 H +HETATM35786 O HOH B7674 21.047 23.849 -30.050 1.00 0.00 O +HETATM35787 H1 HOH B7674 20.438 23.795 -29.313 1.00 0.00 H +HETATM35788 H2 HOH B7674 20.496 24.070 -30.801 1.00 0.00 H +HETATM35789 O HOH B7675 12.503 36.740 -33.387 1.00 0.00 O +HETATM35790 H1 HOH B7675 12.720 37.623 -33.089 1.00 0.00 H +HETATM35791 H2 HOH B7675 12.645 36.764 -34.333 1.00 0.00 H +HETATM35792 O HOH B7676 34.163 25.385 -35.502 1.00 0.00 O +HETATM35793 H1 HOH B7676 34.077 25.963 -36.260 1.00 0.00 H +HETATM35794 H2 HOH B7676 33.816 25.895 -34.770 1.00 0.00 H +HETATM35795 O HOH B7677 13.982 16.198 -39.643 1.00 0.00 O +HETATM35796 H1 HOH B7677 14.646 16.720 -40.093 1.00 0.00 H +HETATM35797 H2 HOH B7677 13.616 16.791 -38.986 1.00 0.00 H +HETATM35798 O HOH B7678 30.013 19.225 -25.780 1.00 0.00 O +HETATM35799 H1 HOH B7678 30.349 18.332 -25.850 1.00 0.00 H +HETATM35800 H2 HOH B7678 29.919 19.373 -24.839 1.00 0.00 H +HETATM35801 O HOH B7679 13.422 23.584 -36.053 1.00 0.00 O +HETATM35802 H1 HOH B7679 12.787 23.323 -35.386 1.00 0.00 H +HETATM35803 H2 HOH B7679 13.993 22.822 -36.152 1.00 0.00 H +HETATM35804 O HOH B7680 14.714 12.621 -30.844 1.00 0.00 O +HETATM35805 H1 HOH B7680 14.894 13.077 -31.666 1.00 0.00 H +HETATM35806 H2 HOH B7680 15.401 12.920 -30.247 1.00 0.00 H +HETATM35807 O HOH B7681 21.479 23.807 -34.134 1.00 0.00 O +HETATM35808 H1 HOH B7681 20.793 24.380 -34.476 1.00 0.00 H +HETATM35809 H2 HOH B7681 21.030 22.985 -33.937 1.00 0.00 H +HETATM35810 O HOH B7682 13.277 27.115 -30.643 1.00 0.00 O +HETATM35811 H1 HOH B7682 12.761 27.708 -30.096 1.00 0.00 H +HETATM35812 H2 HOH B7682 13.242 26.275 -30.185 1.00 0.00 H +HETATM35813 O HOH B7683 28.083 13.419 -40.481 1.00 0.00 O +HETATM35814 H1 HOH B7683 27.310 13.389 -41.045 1.00 0.00 H +HETATM35815 H2 HOH B7683 28.426 14.306 -40.592 1.00 0.00 H +HETATM35816 O HOH B7684 26.857 30.315 -28.198 1.00 0.00 O +HETATM35817 H1 HOH B7684 26.504 30.852 -27.488 1.00 0.00 H +HETATM35818 H2 HOH B7684 27.576 30.835 -28.558 1.00 0.00 H +HETATM35819 O HOH B7685 16.820 36.111 -41.587 1.00 0.00 O +HETATM35820 H1 HOH B7685 16.879 37.061 -41.485 1.00 0.00 H +HETATM35821 H2 HOH B7685 17.267 35.759 -40.818 1.00 0.00 H +HETATM35822 O HOH B7686 10.315 13.425 -30.798 1.00 0.00 O +HETATM35823 H1 HOH B7686 9.462 13.764 -31.072 1.00 0.00 H +HETATM35824 H2 HOH B7686 10.859 14.205 -30.691 1.00 0.00 H +HETATM35825 O HOH B7687 16.994 30.631 -30.165 1.00 0.00 O +HETATM35826 H1 HOH B7687 16.973 31.400 -30.736 1.00 0.00 H +HETATM35827 H2 HOH B7687 17.915 30.372 -30.146 1.00 0.00 H +HETATM35828 O HOH B7688 20.161 29.340 -35.338 1.00 0.00 O +HETATM35829 H1 HOH B7688 19.649 28.775 -34.760 1.00 0.00 H +HETATM35830 H2 HOH B7688 19.535 29.994 -35.650 1.00 0.00 H +HETATM35831 O HOH B7689 10.545 23.894 -37.091 1.00 0.00 O +HETATM35832 H1 HOH B7689 10.871 23.095 -36.676 1.00 0.00 H +HETATM35833 H2 HOH B7689 10.024 24.322 -36.412 1.00 0.00 H +HETATM35834 O HOH B7690 17.570 14.745 -24.714 1.00 0.00 O +HETATM35835 H1 HOH B7690 18.439 15.131 -24.821 1.00 0.00 H +HETATM35836 H2 HOH B7690 17.394 14.806 -23.775 1.00 0.00 H +HETATM35837 O HOH B7691 8.628 33.535 -38.152 1.00 0.00 O +HETATM35838 H1 HOH B7691 8.188 32.945 -37.540 1.00 0.00 H +HETATM35839 H2 HOH B7691 9.419 33.064 -38.414 1.00 0.00 H +HETATM35840 O HOH B7692 15.019 15.812 -29.585 1.00 0.00 O +HETATM35841 H1 HOH B7692 14.096 15.635 -29.404 1.00 0.00 H +HETATM35842 H2 HOH B7692 15.173 15.424 -30.446 1.00 0.00 H +HETATM35843 O HOH B7693 12.087 28.861 -28.934 1.00 0.00 O +HETATM35844 H1 HOH B7693 11.425 28.770 -28.249 1.00 0.00 H +HETATM35845 H2 HOH B7693 12.718 29.485 -28.576 1.00 0.00 H +HETATM35846 O HOH B7694 18.355 14.556 -30.110 1.00 0.00 O +HETATM35847 H1 HOH B7694 19.184 14.090 -30.222 1.00 0.00 H +HETATM35848 H2 HOH B7694 17.998 14.215 -29.289 1.00 0.00 H +HETATM35849 O HOH B7695 16.547 25.329 -31.244 1.00 0.00 O +HETATM35850 H1 HOH B7695 15.699 24.922 -31.420 1.00 0.00 H +HETATM35851 H2 HOH B7695 16.357 26.266 -31.189 1.00 0.00 H +HETATM35852 O HOH B7696 16.906 18.466 -33.795 1.00 0.00 O +HETATM35853 H1 HOH B7696 16.969 17.757 -33.154 1.00 0.00 H +HETATM35854 H2 HOH B7696 16.301 19.093 -33.401 1.00 0.00 H +HETATM35855 O HOH B7697 13.005 38.626 -41.465 1.00 0.00 O +HETATM35856 H1 HOH B7697 12.309 38.101 -41.860 1.00 0.00 H +HETATM35857 H2 HOH B7697 12.915 38.474 -40.524 1.00 0.00 H +HETATM35858 O HOH B7698 21.318 28.421 -38.596 1.00 0.00 O +HETATM35859 H1 HOH B7698 21.495 28.417 -39.536 1.00 0.00 H +HETATM35860 H2 HOH B7698 21.876 27.727 -38.244 1.00 0.00 H +HETATM35861 O HOH B7699 11.635 10.694 -38.682 1.00 0.00 O +HETATM35862 H1 HOH B7699 12.484 10.285 -38.851 1.00 0.00 H +HETATM35863 H2 HOH B7699 11.789 11.629 -38.814 1.00 0.00 H +HETATM35864 O HOH B7700 15.040 18.535 -36.581 1.00 0.00 O +HETATM35865 H1 HOH B7700 15.529 18.269 -35.802 1.00 0.00 H +HETATM35866 H2 HOH B7700 15.647 19.096 -37.064 1.00 0.00 H +HETATM35867 O HOH B7701 16.596 28.210 -27.179 1.00 0.00 O +HETATM35868 H1 HOH B7701 17.231 27.697 -27.679 1.00 0.00 H +HETATM35869 H2 HOH B7701 15.767 27.747 -27.296 1.00 0.00 H +HETATM35870 O HOH B7702 14.701 19.895 -33.166 1.00 0.00 O +HETATM35871 H1 HOH B7702 14.937 20.135 -32.270 1.00 0.00 H +HETATM35872 H2 HOH B7702 13.768 19.684 -33.120 1.00 0.00 H +HETATM35873 O HOH B7703 14.291 32.899 -37.418 1.00 0.00 O +HETATM35874 H1 HOH B7703 14.792 32.517 -36.697 1.00 0.00 H +HETATM35875 H2 HOH B7703 14.933 33.024 -38.117 1.00 0.00 H +HETATM35876 O HOH B7704 17.819 12.841 -36.496 1.00 0.00 O +HETATM35877 H1 HOH B7704 18.211 13.321 -35.766 1.00 0.00 H +HETATM35878 H2 HOH B7704 18.454 12.154 -36.701 1.00 0.00 H +HETATM35879 O HOH B7705 8.392 20.135 -27.206 1.00 0.00 O +HETATM35880 H1 HOH B7705 7.826 20.607 -27.817 1.00 0.00 H +HETATM35881 H2 HOH B7705 7.786 19.682 -26.619 1.00 0.00 H +HETATM35882 O HOH B7706 9.421 15.743 -24.599 1.00 0.00 O +HETATM35883 H1 HOH B7706 10.164 15.208 -24.877 1.00 0.00 H +HETATM35884 H2 HOH B7706 8.670 15.368 -25.060 1.00 0.00 H +HETATM35885 O HOH B7707 12.893 15.301 -32.375 1.00 0.00 O +HETATM35886 H1 HOH B7707 12.278 15.879 -32.827 1.00 0.00 H +HETATM35887 H2 HOH B7707 13.269 14.760 -33.069 1.00 0.00 H +HETATM35888 O HOH B7708 10.118 14.129 -34.534 1.00 0.00 O +HETATM35889 H1 HOH B7708 9.447 13.491 -34.294 1.00 0.00 H +HETATM35890 H2 HOH B7708 10.380 13.881 -35.420 1.00 0.00 H +HETATM35891 O HOH B7709 23.834 21.011 -32.053 1.00 0.00 O +HETATM35892 H1 HOH B7709 24.418 20.972 -32.810 1.00 0.00 H +HETATM35893 H2 HOH B7709 22.957 20.908 -32.420 1.00 0.00 H +HETATM35894 O HOH B7710 18.244 12.556 -40.499 1.00 0.00 O +HETATM35895 H1 HOH B7710 17.876 12.926 -41.301 1.00 0.00 H +HETATM35896 H2 HOH B7710 18.903 13.193 -40.221 1.00 0.00 H +HETATM35897 O HOH B7711 9.624 19.846 -23.909 1.00 0.00 O +HETATM35898 H1 HOH B7711 10.334 19.303 -24.253 1.00 0.00 H +HETATM35899 H2 HOH B7711 9.764 20.705 -24.308 1.00 0.00 H +HETATM35900 O HOH B7712 19.233 19.507 -39.977 1.00 0.00 O +HETATM35901 H1 HOH B7712 19.710 18.760 -39.617 1.00 0.00 H +HETATM35902 H2 HOH B7712 19.849 20.238 -39.914 1.00 0.00 H +HETATM35903 O HOH B7713 16.309 21.099 -42.670 1.00 0.00 O +HETATM35904 H1 HOH B7713 16.591 21.779 -43.282 1.00 0.00 H +HETATM35905 H2 HOH B7713 16.222 21.553 -41.831 1.00 0.00 H +HETATM35906 O HOH B7714 11.826 38.600 -35.753 1.00 0.00 O +HETATM35907 H1 HOH B7714 11.251 39.136 -35.208 1.00 0.00 H +HETATM35908 H2 HOH B7714 12.567 39.171 -35.956 1.00 0.00 H +HETATM35909 O HOH B7715 21.267 16.426 -34.158 1.00 0.00 O +HETATM35910 H1 HOH B7715 21.248 16.426 -33.201 1.00 0.00 H +HETATM35911 H2 HOH B7715 22.169 16.660 -34.379 1.00 0.00 H +HETATM35912 O HOH B7716 21.791 30.142 -33.304 1.00 0.00 O +HETATM35913 H1 HOH B7716 21.525 29.918 -34.195 1.00 0.00 H +HETATM35914 H2 HOH B7716 21.423 29.445 -32.761 1.00 0.00 H +HETATM35915 O HOH B7717 24.465 29.503 -29.456 1.00 0.00 O +HETATM35916 H1 HOH B7717 25.281 29.622 -28.971 1.00 0.00 H +HETATM35917 H2 HOH B7717 24.671 29.785 -30.347 1.00 0.00 H +HETATM35918 O HOH B7718 12.985 24.762 -29.039 1.00 0.00 O +HETATM35919 H1 HOH B7718 12.369 24.475 -28.365 1.00 0.00 H +HETATM35920 H2 HOH B7718 13.340 23.949 -29.400 1.00 0.00 H +HETATM35921 O HOH B7719 27.787 21.795 -34.451 1.00 0.00 O +HETATM35922 H1 HOH B7719 27.831 22.746 -34.543 1.00 0.00 H +HETATM35923 H2 HOH B7719 28.446 21.463 -35.061 1.00 0.00 H +HETATM35924 O HOH B7720 7.204 11.651 -30.766 1.00 0.00 O +HETATM35925 H1 HOH B7720 7.298 11.212 -31.611 1.00 0.00 H +HETATM35926 H2 HOH B7720 7.409 12.568 -30.947 1.00 0.00 H +HETATM35927 O HOH B7721 18.259 22.960 -28.811 1.00 0.00 O +HETATM35928 H1 HOH B7721 17.891 23.152 -29.674 1.00 0.00 H +HETATM35929 H2 HOH B7721 18.610 22.073 -28.892 1.00 0.00 H +HETATM35930 O HOH B7722 15.771 18.358 -40.199 1.00 0.00 O +HETATM35931 H1 HOH B7722 16.428 18.419 -40.892 1.00 0.00 H +HETATM35932 H2 HOH B7722 16.222 18.667 -39.413 1.00 0.00 H +HETATM35933 O HOH B7723 8.543 26.269 -28.782 1.00 0.00 O +HETATM35934 H1 HOH B7723 9.156 26.919 -28.440 1.00 0.00 H +HETATM35935 H2 HOH B7723 7.873 26.189 -28.103 1.00 0.00 H +HETATM35936 O HOH B7724 15.601 11.435 -33.979 1.00 0.00 O +HETATM35937 H1 HOH B7724 16.514 11.598 -34.216 1.00 0.00 H +HETATM35938 H2 HOH B7724 15.644 11.069 -33.096 1.00 0.00 H +HETATM35939 O HOH B7725 18.144 19.206 -36.101 1.00 0.00 O +HETATM35940 H1 HOH B7725 18.552 18.770 -36.850 1.00 0.00 H +HETATM35941 H2 HOH B7725 18.246 18.587 -35.378 1.00 0.00 H +HETATM35942 O HOH B7726 26.310 24.369 -32.287 1.00 0.00 O +HETATM35943 H1 HOH B7726 26.098 24.786 -31.452 1.00 0.00 H +HETATM35944 H2 HOH B7726 25.459 24.170 -32.678 1.00 0.00 H +HETATM35945 O HOH B7727 10.694 22.012 -25.000 1.00 0.00 O +HETATM35946 H1 HOH B7727 11.460 21.530 -25.312 1.00 0.00 H +HETATM35947 H2 HOH B7727 10.317 22.400 -25.790 1.00 0.00 H +HETATM35948 O HOH B7728 10.098 16.805 -22.050 1.00 0.00 O +HETATM35949 H1 HOH B7728 10.004 16.531 -22.963 1.00 0.00 H +HETATM35950 H2 HOH B7728 10.088 17.761 -22.084 1.00 0.00 H +HETATM35951 O HOH B7729 9.985 34.463 -30.012 1.00 0.00 O +HETATM35952 H1 HOH B7729 10.810 34.895 -30.235 1.00 0.00 H +HETATM35953 H2 HOH B7729 9.502 35.114 -29.504 1.00 0.00 H +HETATM35954 O HOH B7730 11.714 24.672 -31.702 1.00 0.00 O +HETATM35955 H1 HOH B7730 11.095 25.191 -32.215 1.00 0.00 H +HETATM35956 H2 HOH B7730 11.624 25.006 -30.809 1.00 0.00 H +HETATM35957 O HOH B7731 19.069 25.987 -34.641 1.00 0.00 O +HETATM35958 H1 HOH B7731 19.007 25.755 -35.567 1.00 0.00 H +HETATM35959 H2 HOH B7731 18.408 26.668 -34.519 1.00 0.00 H +HETATM35960 O HOH B7732 14.130 13.952 -34.533 1.00 0.00 O +HETATM35961 H1 HOH B7732 14.491 14.268 -35.361 1.00 0.00 H +HETATM35962 H2 HOH B7732 14.609 13.142 -34.356 1.00 0.00 H +HETATM35963 O HOH B7733 14.850 39.772 -23.591 1.00 0.00 O +HETATM35964 H1 HOH B7733 14.749 39.133 -24.296 1.00 0.00 H +HETATM35965 H2 HOH B7733 15.401 40.459 -23.967 1.00 0.00 H +HETATM35966 O HOH B7734 11.526 35.987 -27.361 1.00 0.00 O +HETATM35967 H1 HOH B7734 10.605 36.215 -27.486 1.00 0.00 H +HETATM35968 H2 HOH B7734 11.884 35.941 -28.247 1.00 0.00 H +HETATM35969 O HOH B7735 9.800 17.854 -36.587 1.00 0.00 O +HETATM35970 H1 HOH B7735 9.228 18.145 -35.877 1.00 0.00 H +HETATM35971 H2 HOH B7735 9.951 18.640 -37.112 1.00 0.00 H +HETATM35972 O HOH B7736 9.175 39.009 -28.757 1.00 0.00 O +HETATM35973 H1 HOH B7736 9.081 38.545 -29.589 1.00 0.00 H +HETATM35974 H2 HOH B7736 9.706 39.777 -28.969 1.00 0.00 H +HETATM35975 O HOH B7737 13.274 25.403 -42.584 1.00 0.00 O +HETATM35976 H1 HOH B7737 13.766 24.720 -42.129 1.00 0.00 H +HETATM35977 H2 HOH B7737 13.778 26.203 -42.434 1.00 0.00 H +HETATM35978 O HOH B7738 15.400 12.698 -37.504 1.00 0.00 O +HETATM35979 H1 HOH B7738 16.249 12.549 -37.086 1.00 0.00 H +HETATM35980 H2 HOH B7738 15.428 12.169 -38.301 1.00 0.00 H +HETATM35981 O HOH B7739 14.654 26.213 -27.535 1.00 0.00 O +HETATM35982 H1 HOH B7739 14.357 25.824 -26.713 1.00 0.00 H +HETATM35983 H2 HOH B7739 14.031 25.895 -28.189 1.00 0.00 H +HETATM35984 O HOH B7740 25.404 26.835 -36.352 1.00 0.00 O +HETATM35985 H1 HOH B7740 25.254 27.610 -36.892 1.00 0.00 H +HETATM35986 H2 HOH B7740 24.758 26.903 -35.649 1.00 0.00 H +HETATM35987 O HOH B7741 30.555 25.134 -33.558 1.00 0.00 O +HETATM35988 H1 HOH B7741 30.944 24.401 -33.080 1.00 0.00 H +HETATM35989 H2 HOH B7741 30.956 25.095 -34.426 1.00 0.00 H +HETATM35990 O HOH B7742 11.370 21.364 -30.859 1.00 0.00 O +HETATM35991 H1 HOH B7742 11.138 21.583 -29.956 1.00 0.00 H +HETATM35992 H2 HOH B7742 12.213 21.794 -31.000 1.00 0.00 H +HETATM35993 O HOH B7743 34.699 12.182 -29.565 1.00 0.00 O +HETATM35994 H1 HOH B7743 34.818 12.537 -28.684 1.00 0.00 H +HETATM35995 H2 HOH B7743 35.588 12.041 -29.890 1.00 0.00 H +HETATM35996 O HOH B7744 19.570 37.561 -31.940 1.00 0.00 O +HETATM35997 H1 HOH B7744 19.240 37.451 -31.048 1.00 0.00 H +HETATM35998 H2 HOH B7744 18.841 37.957 -32.418 1.00 0.00 H +HETATM35999 O HOH B7745 8.104 23.247 -31.628 1.00 0.00 O +HETATM36000 H1 HOH B7745 8.595 23.132 -30.814 1.00 0.00 H +HETATM36001 H2 HOH B7745 8.021 24.196 -31.725 1.00 0.00 H +HETATM36002 O HOH B7746 9.709 20.786 -32.954 1.00 0.00 O +HETATM36003 H1 HOH B7746 8.986 21.397 -32.817 1.00 0.00 H +HETATM36004 H2 HOH B7746 10.315 20.966 -32.234 1.00 0.00 H +HETATM36005 O HOH B7747 8.098 12.083 -33.659 1.00 0.00 O +HETATM36006 H1 HOH B7747 7.549 12.821 -33.926 1.00 0.00 H +HETATM36007 H2 HOH B7747 7.510 11.328 -33.678 1.00 0.00 H +HETATM36008 O HOH B7748 8.648 25.904 -31.549 1.00 0.00 O +HETATM36009 H1 HOH B7748 8.603 25.974 -30.595 1.00 0.00 H +HETATM36010 H2 HOH B7748 8.737 26.808 -31.852 1.00 0.00 H +HETATM36011 O HOH B7749 15.123 25.745 -39.271 1.00 0.00 O +HETATM36012 H1 HOH B7749 15.394 25.613 -38.362 1.00 0.00 H +HETATM36013 H2 HOH B7749 15.534 26.571 -39.526 1.00 0.00 H +HETATM36014 O HOH B7750 13.673 28.098 -25.875 1.00 0.00 O +HETATM36015 H1 HOH B7750 13.441 27.391 -25.273 1.00 0.00 H +HETATM36016 H2 HOH B7750 13.870 27.655 -26.700 1.00 0.00 H +HETATM36017 O HOH B7751 13.648 10.865 -29.082 1.00 0.00 O +HETATM36018 H1 HOH B7751 13.815 11.618 -29.649 1.00 0.00 H +HETATM36019 H2 HOH B7751 14.213 11.008 -28.321 1.00 0.00 H +HETATM36020 O HOH B7752 17.958 33.253 -39.113 1.00 0.00 O +HETATM36021 H1 HOH B7752 17.199 32.737 -39.384 1.00 0.00 H +HETATM36022 H2 HOH B7752 18.703 32.820 -39.529 1.00 0.00 H +HETATM36023 O HOH B7753 9.484 38.081 -37.035 1.00 0.00 O +HETATM36024 H1 HOH B7753 9.161 38.936 -37.320 1.00 0.00 H +HETATM36025 H2 HOH B7753 10.368 38.253 -36.713 1.00 0.00 H +HETATM36026 O HOH B7754 7.751 31.945 -25.285 1.00 0.00 O +HETATM36027 H1 HOH B7754 8.470 31.623 -25.827 1.00 0.00 H +HETATM36028 H2 HOH B7754 7.935 32.877 -25.170 1.00 0.00 H +HETATM36029 O HOH B7755 24.619 18.161 -37.176 1.00 0.00 O +HETATM36030 H1 HOH B7755 25.537 18.192 -36.905 1.00 0.00 H +HETATM36031 H2 HOH B7755 24.473 17.249 -37.425 1.00 0.00 H +HETATM36032 O HOH B7756 11.431 25.892 -38.833 1.00 0.00 O +HETATM36033 H1 HOH B7756 12.223 25.456 -39.147 1.00 0.00 H +HETATM36034 H2 HOH B7756 11.246 25.475 -37.991 1.00 0.00 H +HETATM36035 O HOH B7757 21.263 21.465 -39.422 1.00 0.00 O +HETATM36036 H1 HOH B7757 22.083 20.988 -39.299 1.00 0.00 H +HETATM36037 H2 HOH B7757 21.092 21.873 -38.572 1.00 0.00 H +HETATM36038 O HOH B7758 19.249 24.872 -31.889 1.00 0.00 O +HETATM36039 H1 HOH B7758 18.464 25.184 -31.439 1.00 0.00 H +HETATM36040 H2 HOH B7758 19.129 25.145 -32.798 1.00 0.00 H +HETATM36041 O HOH B7759 14.730 29.544 -21.045 1.00 0.00 O +HETATM36042 H1 HOH B7759 15.495 29.210 -21.515 1.00 0.00 H +HETATM36043 H2 HOH B7759 14.975 30.434 -20.790 1.00 0.00 H +HETATM36044 O HOH B7760 14.516 30.230 -41.546 1.00 0.00 O +HETATM36045 H1 HOH B7760 13.911 29.592 -41.168 1.00 0.00 H +HETATM36046 H2 HOH B7760 14.400 31.016 -41.012 1.00 0.00 H +HETATM36047 O HOH B7761 19.072 10.378 -38.020 1.00 0.00 O +HETATM36048 H1 HOH B7761 19.889 10.357 -37.523 1.00 0.00 H +HETATM36049 H2 HOH B7761 19.346 10.324 -38.936 1.00 0.00 H +HETATM36050 O HOH B7762 13.759 27.136 -33.461 1.00 0.00 O +HETATM36051 H1 HOH B7762 13.740 28.054 -33.734 1.00 0.00 H +HETATM36052 H2 HOH B7762 13.625 27.165 -32.514 1.00 0.00 H +HETATM36053 O HOH B7763 17.489 18.685 -42.327 1.00 0.00 O +HETATM36054 H1 HOH B7763 17.101 19.516 -42.599 1.00 0.00 H +HETATM36055 H2 HOH B7763 18.433 18.840 -42.353 1.00 0.00 H +HETATM36056 O HOH B7764 19.683 30.520 -23.280 1.00 0.00 O +HETATM36057 H1 HOH B7764 18.810 30.334 -22.936 1.00 0.00 H +HETATM36058 H2 HOH B7764 19.742 29.995 -24.079 1.00 0.00 H +HETATM36059 O HOH B7765 14.410 24.641 -32.633 1.00 0.00 O +HETATM36060 H1 HOH B7765 13.527 24.486 -32.296 1.00 0.00 H +HETATM36061 H2 HOH B7765 14.358 25.500 -33.053 1.00 0.00 H +HETATM36062 O HOH B7766 31.404 25.391 -27.550 1.00 0.00 O +HETATM36063 H1 HOH B7766 32.223 25.266 -28.029 1.00 0.00 H +HETATM36064 H2 HOH B7766 31.459 24.778 -26.817 1.00 0.00 H +HETATM36065 O HOH B7767 20.360 14.844 -36.409 1.00 0.00 O +HETATM36066 H1 HOH B7767 20.916 14.068 -36.478 1.00 0.00 H +HETATM36067 H2 HOH B7767 20.896 15.483 -35.939 1.00 0.00 H +HETATM36068 O HOH B7768 33.081 22.295 -30.494 1.00 0.00 O +HETATM36069 H1 HOH B7768 32.596 21.475 -30.407 1.00 0.00 H +HETATM36070 H2 HOH B7768 33.944 22.031 -30.813 1.00 0.00 H +HETATM36071 O HOH B7769 25.432 20.767 -34.326 1.00 0.00 O +HETATM36072 H1 HOH B7769 26.335 21.076 -34.404 1.00 0.00 H +HETATM36073 H2 HOH B7769 24.917 21.403 -34.823 1.00 0.00 H +HETATM36074 O HOH B7770 19.304 21.854 -34.834 1.00 0.00 O +HETATM36075 H1 HOH B7770 18.586 22.261 -34.348 1.00 0.00 H +HETATM36076 H2 HOH B7770 19.019 20.951 -34.971 1.00 0.00 H +HETATM36077 O HOH B7771 10.060 9.784 -33.993 1.00 0.00 O +HETATM36078 H1 HOH B7771 10.582 10.143 -33.276 1.00 0.00 H +HETATM36079 H2 HOH B7771 9.336 10.402 -34.096 1.00 0.00 H +HETATM36080 O HOH B7772 8.826 25.101 -35.150 1.00 0.00 O +HETATM36081 H1 HOH B7772 8.228 25.228 -35.886 1.00 0.00 H +HETATM36082 H2 HOH B7772 8.354 24.521 -34.554 1.00 0.00 H +HETATM36083 O HOH B7773 34.430 16.566 -28.028 1.00 0.00 O +HETATM36084 H1 HOH B7773 34.223 16.154 -28.866 1.00 0.00 H +HETATM36085 H2 HOH B7773 33.606 16.965 -27.747 1.00 0.00 H +HETATM36086 O HOH B7774 7.822 12.247 -28.125 1.00 0.00 O +HETATM36087 H1 HOH B7774 7.614 11.829 -28.961 1.00 0.00 H +HETATM36088 H2 HOH B7774 8.387 12.984 -28.360 1.00 0.00 H +HETATM36089 O HOH B7775 18.581 28.005 -38.434 1.00 0.00 O +HETATM36090 H1 HOH B7775 18.454 28.292 -37.530 1.00 0.00 H +HETATM36091 H2 HOH B7775 19.514 28.141 -38.600 1.00 0.00 H +HETATM36092 O HOH B7776 16.836 23.045 -33.514 1.00 0.00 O +HETATM36093 H1 HOH B7776 17.121 23.000 -32.602 1.00 0.00 H +HETATM36094 H2 HOH B7776 16.097 23.653 -33.505 1.00 0.00 H +HETATM36095 O HOH B7777 10.917 26.411 -41.901 1.00 0.00 O +HETATM36096 H1 HOH B7777 11.826 26.215 -41.672 1.00 0.00 H +HETATM36097 H2 HOH B7777 10.723 25.825 -42.632 1.00 0.00 H +HETATM36098 O HOH B7778 11.589 11.110 -32.306 1.00 0.00 O +HETATM36099 H1 HOH B7778 12.337 11.705 -32.262 1.00 0.00 H +HETATM36100 H2 HOH B7778 10.830 11.664 -32.122 1.00 0.00 H +HETATM36101 O HOH B7779 19.665 19.116 -33.113 1.00 0.00 O +HETATM36102 H1 HOH B7779 18.714 19.042 -33.195 1.00 0.00 H +HETATM36103 H2 HOH B7779 20.005 18.333 -33.547 1.00 0.00 H +HETATM36104 O HOH B7780 23.554 23.709 -29.005 1.00 0.00 O +HETATM36105 H1 HOH B7780 22.601 23.729 -28.925 1.00 0.00 H +HETATM36106 H2 HOH B7780 23.873 23.958 -28.137 1.00 0.00 H +HETATM36107 O HOH B7781 23.592 14.592 -42.811 1.00 0.00 O +HETATM36108 H1 HOH B7781 22.680 14.860 -42.695 1.00 0.00 H +HETATM36109 H2 HOH B7781 23.826 14.173 -41.982 1.00 0.00 H +HETATM36110 O HOH B7782 11.710 21.570 -40.019 1.00 0.00 O +HETATM36111 H1 HOH B7782 10.890 22.063 -40.056 1.00 0.00 H +HETATM36112 H2 HOH B7782 12.348 22.192 -39.670 1.00 0.00 H +HETATM36113 O HOH B7783 21.724 20.561 -33.563 1.00 0.00 O +HETATM36114 H1 HOH B7783 20.935 20.172 -33.186 1.00 0.00 H +HETATM36115 H2 HOH B7783 21.961 19.976 -34.282 1.00 0.00 H +HETATM36116 O HOH B7784 17.508 21.755 -40.005 1.00 0.00 O +HETATM36117 H1 HOH B7784 17.224 21.777 -39.092 1.00 0.00 H +HETATM36118 H2 HOH B7784 17.912 20.894 -40.111 1.00 0.00 H +HETATM36119 O HOH B7785 16.231 27.991 -30.827 1.00 0.00 O +HETATM36120 H1 HOH B7785 15.299 27.828 -30.684 1.00 0.00 H +HETATM36121 H2 HOH B7785 16.312 28.945 -30.822 1.00 0.00 H +HETATM36122 O HOH B7786 22.430 30.381 -27.176 1.00 0.00 O +HETATM36123 H1 HOH B7786 23.169 29.787 -27.307 1.00 0.00 H +HETATM36124 H2 HOH B7786 22.348 30.850 -28.007 1.00 0.00 H +HETATM36125 O HOH B7787 12.010 13.692 -36.867 1.00 0.00 O +HETATM36126 H1 HOH B7787 12.452 13.975 -36.067 1.00 0.00 H +HETATM36127 H2 HOH B7787 12.405 14.222 -37.560 1.00 0.00 H +HETATM36128 O HOH B7788 26.621 26.631 -41.659 1.00 0.00 O +HETATM36129 H1 HOH B7788 26.978 27.505 -41.818 1.00 0.00 H +HETATM36130 H2 HOH B7788 26.033 26.744 -40.913 1.00 0.00 H +HETATM36131 O HOH B7789 32.781 22.901 -26.615 1.00 0.00 O +HETATM36132 H1 HOH B7789 33.129 22.315 -25.943 1.00 0.00 H +HETATM36133 H2 HOH B7789 32.099 22.389 -27.050 1.00 0.00 H +HETATM36134 O HOH B7790 34.110 20.749 -33.504 1.00 0.00 O +HETATM36135 H1 HOH B7790 34.524 20.989 -32.675 1.00 0.00 H +HETATM36136 H2 HOH B7790 34.530 21.312 -34.154 1.00 0.00 H +HETATM36137 O HOH B7791 20.527 36.383 -34.278 1.00 0.00 O +HETATM36138 H1 HOH B7791 20.464 36.639 -33.357 1.00 0.00 H +HETATM36139 H2 HOH B7791 20.475 35.427 -34.265 1.00 0.00 H +HETATM36140 O HOH B7792 12.060 19.055 -33.477 1.00 0.00 O +HETATM36141 H1 HOH B7792 11.282 19.610 -33.534 1.00 0.00 H +HETATM36142 H2 HOH B7792 11.821 18.257 -33.949 1.00 0.00 H +HETATM36143 O HOH B7793 23.602 20.010 -38.805 1.00 0.00 O +HETATM36144 H1 HOH B7793 24.192 20.754 -38.680 1.00 0.00 H +HETATM36145 H2 HOH B7793 23.854 19.387 -38.124 1.00 0.00 H +HETATM36146 O HOH B7794 20.192 21.146 -30.640 1.00 0.00 O +HETATM36147 H1 HOH B7794 20.941 21.736 -30.729 1.00 0.00 H +HETATM36148 H2 HOH B7794 20.470 20.339 -31.074 1.00 0.00 H +HETATM36149 O HOH B7795 11.523 29.163 -32.648 1.00 0.00 O +HETATM36150 H1 HOH B7795 10.860 29.408 -32.003 1.00 0.00 H +HETATM36151 H2 HOH B7795 11.051 28.627 -33.285 1.00 0.00 H +HETATM36152 O HOH B7796 16.161 14.651 -32.060 1.00 0.00 O +HETATM36153 H1 HOH B7796 16.075 15.322 -32.738 1.00 0.00 H +HETATM36154 H2 HOH B7796 17.008 14.829 -31.652 1.00 0.00 H +HETATM36155 O HOH B7797 14.001 33.278 -29.959 1.00 0.00 O +HETATM36156 H1 HOH B7797 14.792 33.748 -30.223 1.00 0.00 H +HETATM36157 H2 HOH B7797 13.282 33.812 -30.296 1.00 0.00 H +HETATM36158 O HOH B7798 13.630 23.615 -38.858 1.00 0.00 O +HETATM36159 H1 HOH B7798 14.312 24.229 -39.129 1.00 0.00 H +HETATM36160 H2 HOH B7798 13.554 23.742 -37.912 1.00 0.00 H +HETATM36161 O HOH B7799 14.220 29.822 -31.488 1.00 0.00 O +HETATM36162 H1 HOH B7799 13.320 29.497 -31.523 1.00 0.00 H +HETATM36163 H2 HOH B7799 14.129 30.769 -31.380 1.00 0.00 H +HETATM36164 O HOH B7800 14.134 39.364 -38.425 1.00 0.00 O +HETATM36165 H1 HOH B7800 14.888 39.630 -38.952 1.00 0.00 H +HETATM36166 H2 HOH B7800 14.290 39.760 -37.568 1.00 0.00 H +HETATM36167 O HOH B7801 9.666 37.070 -33.192 1.00 0.00 O +HETATM36168 H1 HOH B7801 10.601 36.862 -33.190 1.00 0.00 H +HETATM36169 H2 HOH B7801 9.628 38.001 -33.410 1.00 0.00 H +HETATM36170 O HOH B7802 23.485 15.611 -36.825 1.00 0.00 O +HETATM36171 H1 HOH B7802 24.402 15.426 -37.027 1.00 0.00 H +HETATM36172 H2 HOH B7802 22.996 15.221 -37.549 1.00 0.00 H +HETATM36173 O HOH B7803 30.449 17.244 -34.535 1.00 0.00 O +HETATM36174 H1 HOH B7803 30.559 16.545 -35.180 1.00 0.00 H +HETATM36175 H2 HOH B7803 31.127 17.882 -34.755 1.00 0.00 H +HETATM36176 O HOH B7804 15.278 21.656 -35.269 1.00 0.00 O +HETATM36177 H1 HOH B7804 16.032 22.092 -34.872 1.00 0.00 H +HETATM36178 H2 HOH B7804 14.906 21.128 -34.563 1.00 0.00 H +HETATM36179 O HOH B7805 13.452 19.519 -41.243 1.00 0.00 O +HETATM36180 H1 HOH B7805 14.327 19.209 -41.011 1.00 0.00 H +HETATM36181 H2 HOH B7805 12.998 19.608 -40.405 1.00 0.00 H +HETATM36182 O HOH B7806 32.761 23.304 -36.569 1.00 0.00 O +HETATM36183 H1 HOH B7806 31.841 23.538 -36.691 1.00 0.00 H +HETATM36184 H2 HOH B7806 33.159 24.088 -36.191 1.00 0.00 H +HETATM36185 O HOH B7807 11.004 15.665 -38.605 1.00 0.00 O +HETATM36186 H1 HOH B7807 11.566 16.407 -38.828 1.00 0.00 H +HETATM36187 H2 HOH B7807 10.755 15.818 -37.693 1.00 0.00 H +HETATM36188 O HOH B7808 29.215 21.090 -39.804 1.00 0.00 O +HETATM36189 H1 HOH B7808 28.323 21.436 -39.822 1.00 0.00 H +HETATM36190 H2 HOH B7808 29.740 21.758 -40.245 1.00 0.00 H +HETATM36191 O HOH B7809 25.755 27.228 -25.888 1.00 0.00 O +HETATM36192 H1 HOH B7809 26.485 27.831 -26.027 1.00 0.00 H +HETATM36193 H2 HOH B7809 25.893 26.883 -25.006 1.00 0.00 H +HETATM36194 O HOH B7810 22.687 14.105 -39.451 1.00 0.00 O +HETATM36195 H1 HOH B7810 22.951 13.242 -39.132 1.00 0.00 H +HETATM36196 H2 HOH B7810 21.961 13.927 -40.050 1.00 0.00 H +HETATM36197 O HOH B7811 14.928 14.563 -26.466 1.00 0.00 O +HETATM36198 H1 HOH B7811 14.106 14.580 -26.956 1.00 0.00 H +HETATM36199 H2 HOH B7811 14.659 14.524 -25.548 1.00 0.00 H +HETATM36200 O HOH B7812 15.913 19.701 -30.547 1.00 0.00 O +HETATM36201 H1 HOH B7812 16.469 18.929 -30.655 1.00 0.00 H +HETATM36202 H2 HOH B7812 15.811 19.792 -29.599 1.00 0.00 H +HETATM36203 O HOH B7813 34.459 17.086 -40.857 1.00 0.00 O +HETATM36204 H1 HOH B7813 34.498 16.792 -39.947 1.00 0.00 H +HETATM36205 H2 HOH B7813 35.168 16.611 -41.292 1.00 0.00 H +HETATM36206 O HOH B7814 17.938 27.652 -24.670 1.00 0.00 O +HETATM36207 H1 HOH B7814 17.228 27.601 -25.310 1.00 0.00 H +HETATM36208 H2 HOH B7814 18.588 28.224 -25.078 1.00 0.00 H +HETATM36209 O HOH B7815 27.205 19.907 -29.587 1.00 0.00 O +HETATM36210 H1 HOH B7815 26.430 20.329 -29.216 1.00 0.00 H +HETATM36211 H2 HOH B7815 27.328 20.333 -30.435 1.00 0.00 H +HETATM36212 O HOH B7816 11.302 33.434 -43.063 1.00 0.00 O +HETATM36213 H1 HOH B7816 11.723 33.683 -42.240 1.00 0.00 H +HETATM36214 H2 HOH B7816 12.012 33.079 -43.597 1.00 0.00 H +HETATM36215 O HOH B7817 8.656 28.082 -41.712 1.00 0.00 O +HETATM36216 H1 HOH B7817 8.785 29.030 -41.683 1.00 0.00 H +HETATM36217 H2 HOH B7817 9.501 27.733 -41.993 1.00 0.00 H +HETATM36218 O HOH B7818 11.292 17.989 -24.893 1.00 0.00 O +HETATM36219 H1 HOH B7818 11.891 17.693 -24.207 1.00 0.00 H +HETATM36220 H2 HOH B7818 10.817 17.200 -25.153 1.00 0.00 H +HETATM36221 O HOH B7819 11.539 16.078 -19.969 1.00 0.00 O +HETATM36222 H1 HOH B7819 11.492 15.122 -19.984 1.00 0.00 H +HETATM36223 H2 HOH B7819 10.886 16.361 -20.608 1.00 0.00 H +HETATM36224 O HOH B7820 9.183 22.596 -39.870 1.00 0.00 O +HETATM36225 H1 HOH B7820 8.350 22.228 -39.573 1.00 0.00 H +HETATM36226 H2 HOH B7820 9.090 23.539 -39.734 1.00 0.00 H +HETATM36227 O HOH B7821 14.778 39.503 -20.641 1.00 0.00 O +HETATM36228 H1 HOH B7821 15.563 40.048 -20.591 1.00 0.00 H +HETATM36229 H2 HOH B7821 14.796 39.136 -21.525 1.00 0.00 H +HETATM36230 O HOH B7822 8.264 19.002 -30.490 1.00 0.00 O +HETATM36231 H1 HOH B7822 7.753 19.623 -29.972 1.00 0.00 H +HETATM36232 H2 HOH B7822 7.612 18.421 -30.880 1.00 0.00 H +HETATM36233 O HOH B7823 15.748 11.577 -39.733 1.00 0.00 O +HETATM36234 H1 HOH B7823 15.198 11.648 -40.514 1.00 0.00 H +HETATM36235 H2 HOH B7823 16.602 11.908 -40.011 1.00 0.00 H +HETATM36236 O HOH B7824 10.785 21.283 -28.027 1.00 0.00 O +HETATM36237 H1 HOH B7824 10.021 20.863 -27.633 1.00 0.00 H +HETATM36238 H2 HOH B7824 11.535 20.837 -27.632 1.00 0.00 H +HETATM36239 O HOH B7825 10.002 11.849 -20.553 1.00 0.00 O +HETATM36240 H1 HOH B7825 10.673 12.401 -20.150 1.00 0.00 H +HETATM36241 H2 HOH B7825 9.382 12.468 -20.937 1.00 0.00 H +HETATM36242 O HOH B7826 13.430 26.358 -36.081 1.00 0.00 O +HETATM36243 H1 HOH B7826 13.243 25.428 -35.956 1.00 0.00 H +HETATM36244 H2 HOH B7826 13.461 26.719 -35.195 1.00 0.00 H +HETATM36245 O HOH B7827 18.662 24.216 -39.904 1.00 0.00 O +HETATM36246 H1 HOH B7827 19.058 24.491 -40.730 1.00 0.00 H +HETATM36247 H2 HOH B7827 18.230 23.387 -40.109 1.00 0.00 H +HETATM36248 O HOH B7828 13.817 26.967 -19.555 1.00 0.00 O +HETATM36249 H1 HOH B7828 14.697 26.882 -19.189 1.00 0.00 H +HETATM36250 H2 HOH B7828 13.603 27.895 -19.454 1.00 0.00 H +HETATM36251 O HOH B7829 12.839 17.820 -37.759 1.00 0.00 O +HETATM36252 H1 HOH B7829 12.270 18.572 -37.594 1.00 0.00 H +HETATM36253 H2 HOH B7829 13.597 17.963 -37.193 1.00 0.00 H +HETATM36254 O HOH B7830 35.744 17.979 -31.723 1.00 0.00 O +HETATM36255 H1 HOH B7830 35.821 17.065 -31.998 1.00 0.00 H +HETATM36256 H2 HOH B7830 34.922 18.278 -32.111 1.00 0.00 H +HETATM36257 O HOH B7831 26.693 19.454 -41.131 1.00 0.00 O +HETATM36258 H1 HOH B7831 27.161 18.831 -40.576 1.00 0.00 H +HETATM36259 H2 HOH B7831 27.173 19.445 -41.960 1.00 0.00 H +HETATM36260 O HOH B7832 10.523 28.667 -36.654 1.00 0.00 O +HETATM36261 H1 HOH B7832 10.920 29.512 -36.441 1.00 0.00 H +HETATM36262 H2 HOH B7832 11.037 28.340 -37.392 1.00 0.00 H +HETATM36263 O HOH B7833 6.506 38.947 -41.928 1.00 0.00 O +HETATM36264 H1 HOH B7833 6.806 39.459 -42.679 1.00 0.00 H +HETATM36265 H2 HOH B7833 6.666 38.037 -42.178 1.00 0.00 H +HETATM36266 O HOH B7834 12.537 14.384 -27.674 1.00 0.00 O +HETATM36267 H1 HOH B7834 12.055 14.936 -28.289 1.00 0.00 H +HETATM36268 H2 HOH B7834 11.910 14.199 -26.975 1.00 0.00 H +HETATM36269 O HOH B7835 21.780 26.649 -36.232 1.00 0.00 O +HETATM36270 H1 HOH B7835 21.075 26.355 -36.810 1.00 0.00 H +HETATM36271 H2 HOH B7835 21.338 26.891 -35.418 1.00 0.00 H +HETATM36272 O HOH B7836 21.071 9.975 -29.916 1.00 0.00 O +HETATM36273 H1 HOH B7836 21.736 9.325 -29.687 1.00 0.00 H +HETATM36274 H2 HOH B7836 21.216 10.694 -29.302 1.00 0.00 H +HETATM36275 O HOH B7837 20.024 28.009 -32.405 1.00 0.00 O +HETATM36276 H1 HOH B7837 19.999 27.957 -31.450 1.00 0.00 H +HETATM36277 H2 HOH B7837 19.915 27.103 -32.697 1.00 0.00 H +HETATM36278 O HOH B7838 20.261 32.957 -32.979 1.00 0.00 O +HETATM36279 H1 HOH B7838 20.449 33.422 -33.795 1.00 0.00 H +HETATM36280 H2 HOH B7838 20.384 32.033 -33.196 1.00 0.00 H +HETATM36281 O HOH B7839 15.344 27.078 -42.501 1.00 0.00 O +HETATM36282 H1 HOH B7839 16.109 26.703 -42.937 1.00 0.00 H +HETATM36283 H2 HOH B7839 15.706 27.575 -41.767 1.00 0.00 H +HETATM36284 O HOH B7840 15.271 37.641 -18.173 1.00 0.00 O +HETATM36285 H1 HOH B7840 15.085 37.391 -19.078 1.00 0.00 H +HETATM36286 H2 HOH B7840 16.018 38.236 -18.237 1.00 0.00 H +HETATM36287 O HOH B7841 5.795 18.622 -22.774 1.00 0.00 O +HETATM36288 H1 HOH B7841 5.511 17.819 -22.338 1.00 0.00 H +HETATM36289 H2 HOH B7841 5.609 19.317 -22.143 1.00 0.00 H +HETATM36290 O HOH B7842 20.015 30.749 -42.094 1.00 0.00 O +HETATM36291 H1 HOH B7842 19.145 31.034 -42.373 1.00 0.00 H +HETATM36292 H2 HOH B7842 20.477 30.555 -42.909 1.00 0.00 H +HETATM36293 O HOH B7843 16.405 19.781 -27.790 1.00 0.00 O +HETATM36294 H1 HOH B7843 17.338 19.974 -27.884 1.00 0.00 H +HETATM36295 H2 HOH B7843 16.375 19.003 -27.234 1.00 0.00 H +HETATM36296 O HOH B7844 25.456 25.563 -30.058 1.00 0.00 O +HETATM36297 H1 HOH B7844 26.215 25.515 -29.477 1.00 0.00 H +HETATM36298 H2 HOH B7844 24.922 24.805 -29.819 1.00 0.00 H +HETATM36299 O HOH B7845 32.558 21.722 -41.284 1.00 0.00 O +HETATM36300 H1 HOH B7845 32.549 22.297 -40.518 1.00 0.00 H +HETATM36301 H2 HOH B7845 33.262 21.098 -41.109 1.00 0.00 H +HETATM36302 O HOH B7846 21.462 13.125 -41.652 1.00 0.00 O +HETATM36303 H1 HOH B7846 22.021 12.349 -41.690 1.00 0.00 H +HETATM36304 H2 HOH B7846 21.117 13.216 -42.540 1.00 0.00 H +HETATM36305 O HOH B7847 6.503 13.232 -19.185 1.00 0.00 O +HETATM36306 H1 HOH B7847 6.184 12.355 -19.396 1.00 0.00 H +HETATM36307 H2 HOH B7847 7.266 13.353 -19.751 1.00 0.00 H +HETATM36308 O HOH B7848 19.521 29.534 -25.895 1.00 0.00 O +HETATM36309 H1 HOH B7848 19.448 30.339 -26.408 1.00 0.00 H +HETATM36310 H2 HOH B7848 20.333 29.128 -26.200 1.00 0.00 H +HETATM36311 O HOH B7849 16.147 16.992 -27.218 1.00 0.00 O +HETATM36312 H1 HOH B7849 16.172 16.138 -26.786 1.00 0.00 H +HETATM36313 H2 HOH B7849 15.769 16.814 -28.079 1.00 0.00 H +HETATM36314 O HOH B7850 22.527 39.758 -37.467 1.00 0.00 O +HETATM36315 H1 HOH B7850 22.378 39.023 -36.871 1.00 0.00 H +HETATM36316 H2 HOH B7850 22.244 39.434 -38.322 1.00 0.00 H +HETATM36317 O HOH B7851 15.458 37.043 -37.744 1.00 0.00 O +HETATM36318 H1 HOH B7851 14.561 37.261 -37.998 1.00 0.00 H +HETATM36319 H2 HOH B7851 15.996 37.357 -38.471 1.00 0.00 H +HETATM36320 O HOH B7852 6.750 15.868 -33.504 1.00 0.00 O +HETATM36321 H1 HOH B7852 6.277 16.135 -34.292 1.00 0.00 H +HETATM36322 H2 HOH B7852 7.549 16.395 -33.513 1.00 0.00 H +HETATM36323 O HOH B7853 16.780 32.721 -22.362 1.00 0.00 O +HETATM36324 H1 HOH B7853 16.813 31.773 -22.239 1.00 0.00 H +HETATM36325 H2 HOH B7853 16.149 32.849 -23.071 1.00 0.00 H +HETATM36326 O HOH B7854 16.715 35.521 -35.820 1.00 0.00 O +HETATM36327 H1 HOH B7854 16.522 36.003 -35.017 1.00 0.00 H +HETATM36328 H2 HOH B7854 16.388 36.084 -36.522 1.00 0.00 H +HETATM36329 O HOH B7855 8.303 28.597 -32.169 1.00 0.00 O +HETATM36330 H1 HOH B7855 8.812 29.144 -31.571 1.00 0.00 H +HETATM36331 H2 HOH B7855 8.683 28.767 -33.031 1.00 0.00 H +HETATM36332 O HOH B7856 19.595 25.346 -37.354 1.00 0.00 O +HETATM36333 H1 HOH B7856 19.746 24.408 -37.468 1.00 0.00 H +HETATM36334 H2 HOH B7856 19.011 25.584 -38.074 1.00 0.00 H +HETATM36335 O HOH B7857 7.796 14.491 -31.055 1.00 0.00 O +HETATM36336 H1 HOH B7857 7.320 14.832 -31.812 1.00 0.00 H +HETATM36337 H2 HOH B7857 7.472 15.005 -30.316 1.00 0.00 H +HETATM36338 O HOH B7858 15.350 37.884 -34.529 1.00 0.00 O +HETATM36339 H1 HOH B7858 15.050 37.876 -35.437 1.00 0.00 H +HETATM36340 H2 HOH B7858 14.775 38.512 -34.092 1.00 0.00 H +HETATM36341 O HOH B7859 17.356 30.202 -21.874 1.00 0.00 O +HETATM36342 H1 HOH B7859 17.249 29.329 -22.251 1.00 0.00 H +HETATM36343 H2 HOH B7859 17.970 30.077 -21.149 1.00 0.00 H +HETATM36344 O HOH B7860 33.681 35.704 -30.940 1.00 0.00 O +HETATM36345 H1 HOH B7860 33.877 36.545 -30.527 1.00 0.00 H +HETATM36346 H2 HOH B7860 32.727 35.692 -31.020 1.00 0.00 H +HETATM36347 O HOH B7861 19.488 16.553 -40.675 1.00 0.00 O +HETATM36348 H1 HOH B7861 18.696 17.016 -40.951 1.00 0.00 H +HETATM36349 H2 HOH B7861 19.179 15.908 -40.039 1.00 0.00 H +HETATM36350 O HOH B7862 10.628 39.334 -24.901 1.00 0.00 O +HETATM36351 H1 HOH B7862 10.762 39.483 -23.965 1.00 0.00 H +HETATM36352 H2 HOH B7862 10.243 40.150 -25.221 1.00 0.00 H +HETATM36353 O HOH B7863 16.134 29.681 -37.035 1.00 0.00 O +HETATM36354 H1 HOH B7863 15.484 29.328 -37.642 1.00 0.00 H +HETATM36355 H2 HOH B7863 15.623 30.192 -36.407 1.00 0.00 H +HETATM36356 O HOH B7864 18.719 14.940 -38.481 1.00 0.00 O +HETATM36357 H1 HOH B7864 19.311 14.931 -37.729 1.00 0.00 H +HETATM36358 H2 HOH B7864 18.026 14.322 -38.248 1.00 0.00 H +HETATM36359 O HOH B7865 8.955 34.419 -23.777 1.00 0.00 O +HETATM36360 H1 HOH B7865 9.834 34.043 -23.822 1.00 0.00 H +HETATM36361 H2 HOH B7865 9.045 35.287 -24.170 1.00 0.00 H +HETATM36362 O HOH B7866 5.666 31.292 -38.446 1.00 0.00 O +HETATM36363 H1 HOH B7866 6.559 30.969 -38.562 1.00 0.00 H +HETATM36364 H2 HOH B7866 5.118 30.651 -38.900 1.00 0.00 H +HETATM36365 O HOH B7867 21.389 35.696 -38.399 1.00 0.00 O +HETATM36366 H1 HOH B7867 21.269 34.914 -38.939 1.00 0.00 H +HETATM36367 H2 HOH B7867 20.548 35.813 -37.956 1.00 0.00 H +HETATM36368 O HOH B7868 19.846 30.143 -29.954 1.00 0.00 O +HETATM36369 H1 HOH B7868 20.089 31.030 -30.220 1.00 0.00 H +HETATM36370 H2 HOH B7868 20.673 29.733 -29.700 1.00 0.00 H +HETATM36371 O HOH B7869 18.471 34.787 -21.242 1.00 0.00 O +HETATM36372 H1 HOH B7869 18.116 34.068 -21.765 1.00 0.00 H +HETATM36373 H2 HOH B7869 18.955 35.323 -21.870 1.00 0.00 H +HETATM36374 O HOH B7870 10.306 32.304 -26.560 1.00 0.00 O +HETATM36375 H1 HOH B7870 10.905 33.050 -26.529 1.00 0.00 H +HETATM36376 H2 HOH B7870 10.839 31.558 -26.284 1.00 0.00 H +HETATM36377 O HOH B7871 11.426 31.211 -36.380 1.00 0.00 O +HETATM36378 H1 HOH B7871 12.082 31.594 -35.798 1.00 0.00 H +HETATM36379 H2 HOH B7871 10.610 31.249 -35.881 1.00 0.00 H +HETATM36380 O HOH B7872 35.637 31.756 -13.289 1.00 0.00 O +HETATM36381 H1 HOH B7872 34.942 31.834 -12.635 1.00 0.00 H +HETATM36382 H2 HOH B7872 35.572 30.855 -13.603 1.00 0.00 H +HETATM36383 O HOH B7873 23.113 37.486 -35.405 1.00 0.00 O +HETATM36384 H1 HOH B7873 22.267 37.103 -35.175 1.00 0.00 H +HETATM36385 H2 HOH B7873 23.500 36.863 -36.020 1.00 0.00 H +HETATM36386 O HOH B7874 7.938 28.601 -37.621 1.00 0.00 O +HETATM36387 H1 HOH B7874 7.291 28.440 -36.933 1.00 0.00 H +HETATM36388 H2 HOH B7874 8.783 28.466 -37.192 1.00 0.00 H +HETATM36389 O HOH B7875 19.934 38.596 -35.773 1.00 0.00 O +HETATM36390 H1 HOH B7875 20.384 37.961 -35.217 1.00 0.00 H +HETATM36391 H2 HOH B7875 19.595 38.078 -36.503 1.00 0.00 H +HETATM36392 O HOH B7876 29.947 34.530 -29.039 1.00 0.00 O +HETATM36393 H1 HOH B7876 30.525 33.797 -29.247 1.00 0.00 H +HETATM36394 H2 HOH B7876 30.177 35.206 -29.677 1.00 0.00 H +HETATM36395 O HOH B7877 12.124 28.718 -40.765 1.00 0.00 O +HETATM36396 H1 HOH B7877 11.532 29.333 -41.198 1.00 0.00 H +HETATM36397 H2 HOH B7877 11.625 27.903 -40.710 1.00 0.00 H +HETATM36398 O HOH B7878 12.893 32.903 -39.753 1.00 0.00 O +HETATM36399 H1 HOH B7878 13.201 33.666 -40.241 1.00 0.00 H +HETATM36400 H2 HOH B7878 13.274 33.006 -38.881 1.00 0.00 H +HETATM36401 O HOH B7879 16.004 33.292 -26.027 1.00 0.00 O +HETATM36402 H1 HOH B7879 15.256 33.021 -25.495 1.00 0.00 H +HETATM36403 H2 HOH B7879 16.142 32.565 -26.635 1.00 0.00 H +HETATM36404 O HOH B7880 21.073 34.915 -29.131 1.00 0.00 O +HETATM36405 H1 HOH B7880 21.874 35.025 -29.643 1.00 0.00 H +HETATM36406 H2 HOH B7880 20.709 34.082 -29.431 1.00 0.00 H +HETATM36407 O HOH B7881 14.795 15.252 -37.397 1.00 0.00 O +HETATM36408 H1 HOH B7881 14.479 15.485 -38.270 1.00 0.00 H +HETATM36409 H2 HOH B7881 15.047 14.332 -37.470 1.00 0.00 H +HETATM36410 O HOH B7882 9.901 29.961 -30.576 1.00 0.00 O +HETATM36411 H1 HOH B7882 9.472 30.770 -30.299 1.00 0.00 H +HETATM36412 H2 HOH B7882 10.662 29.884 -30.000 1.00 0.00 H +HETATM36413 O HOH B7883 8.875 25.298 -39.935 1.00 0.00 O +HETATM36414 H1 HOH B7883 9.264 25.956 -40.511 1.00 0.00 H +HETATM36415 H2 HOH B7883 9.428 25.306 -39.154 1.00 0.00 H +HETATM36416 O HOH B7884 9.807 27.595 -34.216 1.00 0.00 O +HETATM36417 H1 HOH B7884 9.859 27.976 -35.092 1.00 0.00 H +HETATM36418 H2 HOH B7884 9.220 26.846 -34.314 1.00 0.00 H +HETATM36419 O HOH B7885 16.792 39.177 -29.046 1.00 0.00 O +HETATM36420 H1 HOH B7885 17.588 38.836 -28.638 1.00 0.00 H +HETATM36421 H2 HOH B7885 16.457 39.820 -28.420 1.00 0.00 H +HETATM36422 O HOH B7886 16.899 39.238 -42.391 1.00 0.00 O +HETATM36423 H1 HOH B7886 16.772 38.915 -43.283 1.00 0.00 H +HETATM36424 H2 HOH B7886 16.354 40.024 -42.341 1.00 0.00 H +HETATM36425 O HOH B7887 15.792 24.150 -25.212 1.00 0.00 O +HETATM36426 H1 HOH B7887 15.334 23.313 -25.292 1.00 0.00 H +HETATM36427 H2 HOH B7887 16.565 24.055 -25.768 1.00 0.00 H +HETATM36428 O HOH B7888 12.333 34.681 -36.121 1.00 0.00 O +HETATM36429 H1 HOH B7888 12.942 34.198 -36.679 1.00 0.00 H +HETATM36430 H2 HOH B7888 11.680 35.033 -36.726 1.00 0.00 H +HETATM36431 O HOH B7889 6.409 27.592 -40.075 1.00 0.00 O +HETATM36432 H1 HOH B7889 7.003 27.647 -39.326 1.00 0.00 H +HETATM36433 H2 HOH B7889 6.934 27.883 -40.820 1.00 0.00 H +HETATM36434 O HOH B7890 12.541 35.870 -30.128 1.00 0.00 O +HETATM36435 H1 HOH B7890 12.389 36.806 -30.000 1.00 0.00 H +HETATM36436 H2 HOH B7890 13.489 35.768 -30.044 1.00 0.00 H +HETATM36437 O HOH B7891 15.597 35.319 -31.630 1.00 0.00 O +HETATM36438 H1 HOH B7891 15.689 36.018 -30.982 1.00 0.00 H +HETATM36439 H2 HOH B7891 15.159 35.737 -32.372 1.00 0.00 H +HETATM36440 O HOH B7892 18.484 11.866 -33.537 1.00 0.00 O +HETATM36441 H1 HOH B7892 19.262 11.370 -33.281 1.00 0.00 H +HETATM36442 H2 HOH B7892 18.267 12.388 -32.765 1.00 0.00 H +HETATM36443 O HOH B7893 16.534 32.086 -41.200 1.00 0.00 O +HETATM36444 H1 HOH B7893 16.499 31.202 -41.566 1.00 0.00 H +HETATM36445 H2 HOH B7893 16.062 32.627 -41.833 1.00 0.00 H +HETATM36446 O HOH B7894 6.243 24.557 -40.712 1.00 0.00 O +HETATM36447 H1 HOH B7894 5.614 25.268 -40.593 1.00 0.00 H +HETATM36448 H2 HOH B7894 7.094 24.957 -40.535 1.00 0.00 H +HETATM36449 O HOH B7895 21.481 33.697 -35.206 1.00 0.00 O +HETATM36450 H1 HOH B7895 21.542 33.587 -36.155 1.00 0.00 H +HETATM36451 H2 HOH B7895 22.385 33.824 -34.920 1.00 0.00 H +HETATM36452 O HOH B7896 13.306 25.451 -24.918 1.00 0.00 O +HETATM36453 H1 HOH B7896 13.009 25.420 -24.009 1.00 0.00 H +HETATM36454 H2 HOH B7896 14.083 24.892 -24.937 1.00 0.00 H +HETATM36455 O HOH B7897 9.993 32.376 -32.240 1.00 0.00 O +HETATM36456 H1 HOH B7897 9.454 32.826 -31.589 1.00 0.00 H +HETATM36457 H2 HOH B7897 10.684 33.003 -32.454 1.00 0.00 H +HETATM36458 O HOH B7898 17.258 33.073 -31.920 1.00 0.00 O +HETATM36459 H1 HOH B7898 17.542 33.067 -32.834 1.00 0.00 H +HETATM36460 H2 HOH B7898 16.578 33.746 -31.884 1.00 0.00 H +HETATM36461 O HOH B7899 8.936 32.163 -28.971 1.00 0.00 O +HETATM36462 H1 HOH B7899 9.273 32.919 -29.452 1.00 0.00 H +HETATM36463 H2 HOH B7899 9.446 32.146 -28.161 1.00 0.00 H +HETATM36464 O HOH B7900 25.714 12.846 -41.727 1.00 0.00 O +HETATM36465 H1 HOH B7900 26.061 12.162 -42.300 1.00 0.00 H +HETATM36466 H2 HOH B7900 24.853 12.522 -41.462 1.00 0.00 H +HETATM36467 O HOH B7901 24.849 38.716 -33.838 1.00 0.00 O +HETATM36468 H1 HOH B7901 24.310 39.104 -33.149 1.00 0.00 H +HETATM36469 H2 HOH B7901 24.226 38.476 -34.524 1.00 0.00 H +HETATM36470 O HOH B7902 6.620 9.809 -17.408 1.00 0.00 O +HETATM36471 H1 HOH B7902 7.405 9.880 -17.951 1.00 0.00 H +HETATM36472 H2 HOH B7902 6.870 10.203 -16.572 1.00 0.00 H +HETATM36473 O HOH B7903 6.410 26.501 -27.228 1.00 0.00 O +HETATM36474 H1 HOH B7903 5.806 26.067 -26.625 1.00 0.00 H +HETATM36475 H2 HOH B7903 5.935 27.276 -27.527 1.00 0.00 H +HETATM36476 O HOH B7904 12.367 33.992 -33.160 1.00 0.00 O +HETATM36477 H1 HOH B7904 12.467 34.900 -32.875 1.00 0.00 H +HETATM36478 H2 HOH B7904 12.497 34.022 -34.108 1.00 0.00 H +HETATM36479 O HOH B7905 16.061 11.258 -27.423 1.00 0.00 O +HETATM36480 H1 HOH B7905 16.227 11.286 -26.480 1.00 0.00 H +HETATM36481 H2 HOH B7905 16.336 12.118 -27.740 1.00 0.00 H +HETATM36482 O HOH B7906 8.959 29.187 -24.944 1.00 0.00 O +HETATM36483 H1 HOH B7906 8.070 29.380 -24.645 1.00 0.00 H +HETATM36484 H2 HOH B7906 9.523 29.491 -24.234 1.00 0.00 H +HETATM36485 O HOH B7907 31.966 18.335 -28.438 1.00 0.00 O +HETATM36486 H1 HOH B7907 31.560 19.202 -28.418 1.00 0.00 H +HETATM36487 H2 HOH B7907 31.228 17.725 -28.445 1.00 0.00 H +HETATM36488 O HOH B7908 8.734 31.760 -34.965 1.00 0.00 O +HETATM36489 H1 HOH B7908 9.047 32.517 -34.469 1.00 0.00 H +HETATM36490 H2 HOH B7908 7.780 31.837 -34.944 1.00 0.00 H +HETATM36491 O HOH B7909 21.065 33.068 -23.136 1.00 0.00 O +HETATM36492 H1 HOH B7909 21.634 32.926 -23.892 1.00 0.00 H +HETATM36493 H2 HOH B7909 20.629 32.227 -23.002 1.00 0.00 H +HETATM36494 O HOH B7910 12.690 31.264 -33.868 1.00 0.00 O +HETATM36495 H1 HOH B7910 12.891 32.026 -33.324 1.00 0.00 H +HETATM36496 H2 HOH B7910 12.177 30.691 -33.298 1.00 0.00 H +HETATM36497 O HOH B7911 17.694 38.701 -33.441 1.00 0.00 O +HETATM36498 H1 HOH B7911 16.856 38.353 -33.747 1.00 0.00 H +HETATM36499 H2 HOH B7911 18.149 38.967 -34.240 1.00 0.00 H +HETATM36500 O HOH B7912 16.898 35.909 -26.619 1.00 0.00 O +HETATM36501 H1 HOH B7912 17.522 35.839 -27.341 1.00 0.00 H +HETATM36502 H2 HOH B7912 16.898 35.040 -26.216 1.00 0.00 H +HETATM36503 O HOH B7913 16.494 28.286 -40.381 1.00 0.00 O +HETATM36504 H1 HOH B7913 16.300 29.218 -40.276 1.00 0.00 H +HETATM36505 H2 HOH B7913 17.190 28.113 -39.746 1.00 0.00 H +HETATM36506 O HOH B7914 19.272 10.257 -41.298 1.00 0.00 O +HETATM36507 H1 HOH B7914 18.491 10.034 -41.804 1.00 0.00 H +HETATM36508 H2 HOH B7914 19.277 11.214 -41.272 1.00 0.00 H +HETATM36509 O HOH B7915 8.802 10.397 -38.571 1.00 0.00 O +HETATM36510 H1 HOH B7915 9.757 10.464 -38.577 1.00 0.00 H +HETATM36511 H2 HOH B7915 8.506 11.222 -38.187 1.00 0.00 H +HETATM36512 O HOH B7916 15.049 31.269 -35.171 1.00 0.00 O +HETATM36513 H1 HOH B7916 14.445 31.296 -34.429 1.00 0.00 H +HETATM36514 H2 HOH B7916 15.839 31.707 -34.853 1.00 0.00 H +HETATM36515 O HOH B7917 34.483 33.727 -32.683 1.00 0.00 O +HETATM36516 H1 HOH B7917 33.761 33.104 -32.773 1.00 0.00 H +HETATM36517 H2 HOH B7917 34.174 34.361 -32.036 1.00 0.00 H +HETATM36518 O HOH B7918 13.622 31.136 -28.485 1.00 0.00 O +HETATM36519 H1 HOH B7918 14.520 31.146 -28.154 1.00 0.00 H +HETATM36520 H2 HOH B7918 13.606 31.816 -29.158 1.00 0.00 H +HETATM36521 O HOH B7919 31.092 34.985 -34.562 1.00 0.00 O +HETATM36522 H1 HOH B7919 30.205 35.233 -34.821 1.00 0.00 H +HETATM36523 H2 HOH B7919 31.529 34.764 -35.385 1.00 0.00 H +HETATM36524 O HOH B7920 30.104 30.642 -24.121 1.00 0.00 O +HETATM36525 H1 HOH B7920 30.948 30.906 -24.488 1.00 0.00 H +HETATM36526 H2 HOH B7920 30.330 30.050 -23.403 1.00 0.00 H +HETATM36527 O HOH B7921 18.579 11.119 -30.610 1.00 0.00 O +HETATM36528 H1 HOH B7921 19.202 10.419 -30.413 1.00 0.00 H +HETATM36529 H2 HOH B7921 17.735 10.778 -30.315 1.00 0.00 H +HETATM36530 O HOH B7922 35.471 36.710 -34.196 1.00 0.00 O +HETATM36531 H1 HOH B7922 34.865 36.012 -34.449 1.00 0.00 H +HETATM36532 H2 HOH B7922 36.060 36.298 -33.564 1.00 0.00 H +HETATM36533 O HOH B7923 18.902 35.835 -37.581 1.00 0.00 O +HETATM36534 H1 HOH B7923 18.706 35.669 -36.659 1.00 0.00 H +HETATM36535 H2 HOH B7923 18.141 35.498 -38.053 1.00 0.00 H +HETATM36536 O HOH B7924 19.596 33.010 -30.394 1.00 0.00 O +HETATM36537 H1 HOH B7924 18.689 32.932 -30.692 1.00 0.00 H +HETATM36538 H2 HOH B7924 20.103 33.126 -31.197 1.00 0.00 H +HETATM36539 O HOH B7925 34.447 38.777 -23.597 1.00 0.00 O +HETATM36540 H1 HOH B7925 34.978 38.612 -22.818 1.00 0.00 H +HETATM36541 H2 HOH B7925 33.545 38.653 -23.303 1.00 0.00 H +HETATM36542 O HOH B7926 12.828 11.999 -23.348 1.00 0.00 O +HETATM36543 H1 HOH B7926 13.380 11.233 -23.505 1.00 0.00 H +HETATM36544 H2 HOH B7926 12.077 11.658 -22.861 1.00 0.00 H +HETATM36545 O HOH B7927 22.294 22.097 -41.948 1.00 0.00 O +HETATM36546 H1 HOH B7927 21.772 22.852 -42.221 1.00 0.00 H +HETATM36547 H2 HOH B7927 21.860 21.779 -41.156 1.00 0.00 H +HETATM36548 O HOH B7928 20.129 22.666 -37.273 1.00 0.00 O +HETATM36549 H1 HOH B7928 20.001 22.488 -36.341 1.00 0.00 H +HETATM36550 H2 HOH B7928 19.246 22.655 -37.643 1.00 0.00 H +HETATM36551 O HOH B7929 16.524 29.564 -33.208 1.00 0.00 O +HETATM36552 H1 HOH B7929 15.732 29.621 -32.674 1.00 0.00 H +HETATM36553 H2 HOH B7929 17.238 29.747 -32.597 1.00 0.00 H +HETATM36554 O HOH B7930 24.654 24.512 -37.539 1.00 0.00 O +HETATM36555 H1 HOH B7930 24.807 25.355 -37.113 1.00 0.00 H +HETATM36556 H2 HOH B7930 24.450 23.914 -36.820 1.00 0.00 H +HETATM36557 O HOH B7931 12.397 38.287 -28.912 1.00 0.00 O +HETATM36558 H1 HOH B7931 12.988 39.020 -28.738 1.00 0.00 H +HETATM36559 H2 HOH B7931 11.592 38.512 -28.446 1.00 0.00 H +HETATM36560 O HOH B7932 32.981 10.124 -30.312 1.00 0.00 O +HETATM36561 H1 HOH B7932 33.138 9.487 -29.615 1.00 0.00 H +HETATM36562 H2 HOH B7932 33.565 10.854 -30.106 1.00 0.00 H +HETATM36563 O HOH B7933 17.741 28.163 -35.408 1.00 0.00 O +HETATM36564 H1 HOH B7933 17.373 28.391 -34.554 1.00 0.00 H +HETATM36565 H2 HOH B7933 17.193 28.632 -36.038 1.00 0.00 H +HETATM36566 O HOH B7934 30.291 29.389 -30.660 1.00 0.00 O +HETATM36567 H1 HOH B7934 30.533 28.680 -30.065 1.00 0.00 H +HETATM36568 H2 HOH B7934 29.819 28.955 -31.371 1.00 0.00 H +HETATM36569 O HOH B7935 7.082 39.525 -27.252 1.00 0.00 O +HETATM36570 H1 HOH B7935 7.061 40.476 -27.141 1.00 0.00 H +HETATM36571 H2 HOH B7935 7.913 39.354 -27.695 1.00 0.00 H +HETATM36572 O HOH B7936 12.461 30.356 -25.255 1.00 0.00 O +HETATM36573 H1 HOH B7936 13.079 29.659 -25.474 1.00 0.00 H +HETATM36574 H2 HOH B7936 11.903 29.978 -24.575 1.00 0.00 H +HETATM36575 O HOH B7937 30.848 24.680 -41.792 1.00 0.00 O +HETATM36576 H1 HOH B7937 30.946 23.900 -42.339 1.00 0.00 H +HETATM36577 H2 HOH B7937 30.065 25.115 -42.133 1.00 0.00 H +HETATM36578 O HOH B7938 24.496 37.424 -39.796 1.00 0.00 O +HETATM36579 H1 HOH B7938 25.355 37.142 -39.483 1.00 0.00 H +HETATM36580 H2 HOH B7938 23.881 37.091 -39.143 1.00 0.00 H +HETATM36581 O HOH B7939 13.986 13.992 -41.285 1.00 0.00 O +HETATM36582 H1 HOH B7939 14.077 14.635 -40.582 1.00 0.00 H +HETATM36583 H2 HOH B7939 13.165 13.538 -41.091 1.00 0.00 H +HETATM36584 O HOH B7940 16.830 38.577 -39.676 1.00 0.00 O +HETATM36585 H1 HOH B7940 16.840 39.408 -39.200 1.00 0.00 H +HETATM36586 H2 HOH B7940 17.233 38.780 -40.521 1.00 0.00 H +HETATM36587 O HOH B7941 11.761 33.320 -23.045 1.00 0.00 O +HETATM36588 H1 HOH B7941 11.955 33.103 -23.957 1.00 0.00 H +HETATM36589 H2 HOH B7941 12.588 33.656 -22.697 1.00 0.00 H +HETATM36590 O HOH B7942 15.839 38.248 -31.183 1.00 0.00 O +HETATM36591 H1 HOH B7942 16.636 38.110 -31.695 1.00 0.00 H +HETATM36592 H2 HOH B7942 16.151 38.418 -30.294 1.00 0.00 H +HETATM36593 O HOH B7943 7.309 38.264 -35.563 1.00 0.00 O +HETATM36594 H1 HOH B7943 7.978 37.755 -36.019 1.00 0.00 H +HETATM36595 H2 HOH B7943 6.524 37.718 -35.601 1.00 0.00 H +HETATM36596 O HOH B7944 31.552 32.575 -29.941 1.00 0.00 O +HETATM36597 H1 HOH B7944 31.356 32.558 -30.878 1.00 0.00 H +HETATM36598 H2 HOH B7944 31.710 31.660 -29.711 1.00 0.00 H +HETATM36599 O HOH B7945 24.938 36.491 -29.113 1.00 0.00 O +HETATM36600 H1 HOH B7945 25.239 36.689 -28.226 1.00 0.00 H +HETATM36601 H2 HOH B7945 24.990 35.537 -29.177 1.00 0.00 H +HETATM36602 O HOH B7946 8.982 34.523 -34.079 1.00 0.00 O +HETATM36603 H1 HOH B7946 9.384 35.359 -33.844 1.00 0.00 H +HETATM36604 H2 HOH B7946 8.146 34.763 -34.480 1.00 0.00 H +HETATM36605 O HOH B7947 7.041 36.569 -42.749 1.00 0.00 O +HETATM36606 H1 HOH B7947 7.817 36.882 -43.214 1.00 0.00 H +HETATM36607 H2 HOH B7947 6.863 35.710 -43.131 1.00 0.00 H +HETATM36608 O HOH B7948 35.237 37.682 -27.822 1.00 0.00 O +HETATM36609 H1 HOH B7948 35.733 36.948 -28.186 1.00 0.00 H +HETATM36610 H2 HOH B7948 35.893 38.361 -27.664 1.00 0.00 H +HETATM36611 O HOH B7949 27.994 24.444 -34.457 1.00 0.00 O +HETATM36612 H1 HOH B7949 27.368 24.480 -33.734 1.00 0.00 H +HETATM36613 H2 HOH B7949 28.766 24.906 -34.129 1.00 0.00 H +HETATM36614 O HOH B7950 7.140 28.874 -29.539 1.00 0.00 O +HETATM36615 H1 HOH B7950 6.450 29.259 -30.079 1.00 0.00 H +HETATM36616 H2 HOH B7950 7.633 28.317 -30.142 1.00 0.00 H +HETATM36617 O HOH B7951 9.573 36.681 -24.999 1.00 0.00 O +HETATM36618 H1 HOH B7951 9.391 36.634 -25.937 1.00 0.00 H +HETATM36619 H2 HOH B7951 10.081 37.486 -24.894 1.00 0.00 H +HETATM36620 O HOH B7952 18.908 31.866 -27.533 1.00 0.00 O +HETATM36621 H1 HOH B7952 17.956 31.773 -27.508 1.00 0.00 H +HETATM36622 H2 HOH B7952 19.148 31.640 -28.431 1.00 0.00 H +HETATM36623 O HOH B7953 18.584 31.180 -36.781 1.00 0.00 O +HETATM36624 H1 HOH B7953 19.114 31.620 -37.446 1.00 0.00 H +HETATM36625 H2 HOH B7953 18.031 30.575 -37.276 1.00 0.00 H +HETATM36626 O HOH B7954 9.069 15.995 -41.240 1.00 0.00 O +HETATM36627 H1 HOH B7954 9.631 16.662 -41.635 1.00 0.00 H +HETATM36628 H2 HOH B7954 9.604 15.613 -40.544 1.00 0.00 H +HETATM36629 O HOH B7955 22.640 33.412 -43.046 1.00 0.00 O +HETATM36630 H1 HOH B7955 23.095 34.182 -42.705 1.00 0.00 H +HETATM36631 H2 HOH B7955 21.769 33.732 -43.282 1.00 0.00 H +HETATM36632 O HOH B7956 23.887 22.412 -35.709 1.00 0.00 O +HETATM36633 H1 HOH B7956 23.335 21.784 -36.175 1.00 0.00 H +HETATM36634 H2 HOH B7956 23.287 22.864 -35.116 1.00 0.00 H +HETATM36635 O HOH B7957 5.765 13.373 -37.308 1.00 0.00 O +HETATM36636 H1 HOH B7957 5.620 12.459 -37.550 1.00 0.00 H +HETATM36637 H2 HOH B7957 5.701 13.381 -36.353 1.00 0.00 H +HETATM36638 O HOH B7958 32.004 32.962 -20.998 1.00 0.00 O +HETATM36639 H1 HOH B7958 31.535 33.655 -21.462 1.00 0.00 H +HETATM36640 H2 HOH B7958 32.870 32.944 -21.405 1.00 0.00 H +HETATM36641 O HOH B7959 18.244 31.863 -18.618 1.00 0.00 O +HETATM36642 H1 HOH B7959 18.341 31.584 -17.707 1.00 0.00 H +HETATM36643 H2 HOH B7959 18.768 31.237 -19.118 1.00 0.00 H +HETATM36644 O HOH B7960 10.376 36.244 -41.064 1.00 0.00 O +HETATM36645 H1 HOH B7960 10.459 35.523 -40.440 1.00 0.00 H +HETATM36646 H2 HOH B7960 9.556 36.675 -40.826 1.00 0.00 H +HETATM36647 O HOH B7961 14.904 36.277 -28.442 1.00 0.00 O +HETATM36648 H1 HOH B7961 15.359 36.071 -27.626 1.00 0.00 H +HETATM36649 H2 HOH B7961 14.737 37.219 -28.393 1.00 0.00 H +HETATM36650 O HOH B7962 29.000 39.168 -26.174 1.00 0.00 O +HETATM36651 H1 HOH B7962 28.936 38.213 -26.159 1.00 0.00 H +HETATM36652 H2 HOH B7962 28.623 39.420 -27.016 1.00 0.00 H +HETATM36653 O HOH B7963 12.623 25.809 -22.411 1.00 0.00 O +HETATM36654 H1 HOH B7963 12.049 25.551 -21.689 1.00 0.00 H +HETATM36655 H2 HOH B7963 12.622 26.766 -22.387 1.00 0.00 H +HETATM36656 O HOH B7964 22.039 37.745 -27.105 1.00 0.00 O +HETATM36657 H1 HOH B7964 22.421 38.267 -26.401 1.00 0.00 H +HETATM36658 H2 HOH B7964 22.610 37.902 -27.858 1.00 0.00 H +HETATM36659 O HOH B7965 11.146 30.678 -42.511 1.00 0.00 O +HETATM36660 H1 HOH B7965 10.241 30.717 -42.821 1.00 0.00 H +HETATM36661 H2 HOH B7965 11.497 31.551 -42.685 1.00 0.00 H +HETATM36662 O HOH B7966 20.326 35.598 -23.502 1.00 0.00 O +HETATM36663 H1 HOH B7966 20.456 35.608 -24.451 1.00 0.00 H +HETATM36664 H2 HOH B7966 20.265 34.670 -23.278 1.00 0.00 H +HETATM36665 O HOH B7967 11.255 35.346 -21.078 1.00 0.00 O +HETATM36666 H1 HOH B7967 11.763 35.741 -21.787 1.00 0.00 H +HETATM36667 H2 HOH B7967 10.895 34.545 -21.458 1.00 0.00 H +HETATM36668 O HOH B7968 16.265 30.889 -27.397 1.00 0.00 O +HETATM36669 H1 HOH B7968 16.679 30.140 -26.969 1.00 0.00 H +HETATM36670 H2 HOH B7968 16.517 30.810 -28.317 1.00 0.00 H +HETATM36671 O HOH B7969 22.011 34.842 -26.622 1.00 0.00 O +HETATM36672 H1 HOH B7969 21.609 34.793 -27.489 1.00 0.00 H +HETATM36673 H2 HOH B7969 22.322 35.744 -26.552 1.00 0.00 H +HETATM36674 O HOH B7970 5.526 35.506 -20.190 1.00 0.00 O +HETATM36675 H1 HOH B7970 5.413 34.710 -19.671 1.00 0.00 H +HETATM36676 H2 HOH B7970 6.466 35.546 -20.367 1.00 0.00 H +HETATM36677 O HOH B7971 14.361 35.100 -40.361 1.00 0.00 O +HETATM36678 H1 HOH B7971 15.081 35.170 -40.987 1.00 0.00 H +HETATM36679 H2 HOH B7971 13.921 35.949 -40.406 1.00 0.00 H +HETATM36680 O HOH B7972 16.966 38.766 -15.247 1.00 0.00 O +HETATM36681 H1 HOH B7972 16.016 38.760 -15.365 1.00 0.00 H +HETATM36682 H2 HOH B7972 17.319 38.611 -16.123 1.00 0.00 H +HETATM36683 O HOH B7973 14.112 22.471 -30.370 1.00 0.00 O +HETATM36684 H1 HOH B7973 14.386 23.025 -31.100 1.00 0.00 H +HETATM36685 H2 HOH B7973 14.877 21.927 -30.181 1.00 0.00 H +HETATM36686 O HOH B7974 10.497 31.820 -38.652 1.00 0.00 O +HETATM36687 H1 HOH B7974 11.112 32.151 -39.307 1.00 0.00 H +HETATM36688 H2 HOH B7974 11.016 31.749 -37.850 1.00 0.00 H +HETATM36689 O HOH B7975 6.812 33.682 -40.863 1.00 0.00 O +HETATM36690 H1 HOH B7975 7.332 33.186 -41.495 1.00 0.00 H +HETATM36691 H2 HOH B7975 7.250 33.536 -40.025 1.00 0.00 H +HETATM36692 O HOH B7976 6.904 30.735 -20.819 1.00 0.00 O +HETATM36693 H1 HOH B7976 7.154 30.067 -21.457 1.00 0.00 H +HETATM36694 H2 HOH B7976 7.590 31.399 -20.885 1.00 0.00 H +HETATM36695 O HOH B7977 13.041 36.016 -23.088 1.00 0.00 O +HETATM36696 H1 HOH B7977 13.053 36.463 -23.934 1.00 0.00 H +HETATM36697 H2 HOH B7977 13.870 36.261 -22.676 1.00 0.00 H +HETATM36698 O HOH B7978 32.129 33.224 -39.255 1.00 0.00 O +HETATM36699 H1 HOH B7978 32.896 33.110 -39.816 1.00 0.00 H +HETATM36700 H2 HOH B7978 31.781 34.082 -39.496 1.00 0.00 H +HETATM36701 O HOH B7979 17.735 38.151 -20.993 1.00 0.00 O +HETATM36702 H1 HOH B7979 18.491 38.162 -20.406 1.00 0.00 H +HETATM36703 H2 HOH B7979 17.542 39.075 -21.153 1.00 0.00 H +HETATM36704 O HOH B7980 12.533 39.473 -18.743 1.00 0.00 O +HETATM36705 H1 HOH B7980 13.033 38.939 -18.126 1.00 0.00 H +HETATM36706 H2 HOH B7980 13.165 39.714 -19.420 1.00 0.00 H +HETATM36707 O HOH B7981 14.523 31.485 -23.288 1.00 0.00 O +HETATM36708 H1 HOH B7981 13.859 31.405 -23.973 1.00 0.00 H +HETATM36709 H2 HOH B7981 14.614 30.599 -22.937 1.00 0.00 H +HETATM36710 O HOH B7982 24.969 29.213 -22.808 1.00 0.00 O +HETATM36711 H1 HOH B7982 24.657 28.926 -23.666 1.00 0.00 H +HETATM36712 H2 HOH B7982 24.172 29.402 -22.313 1.00 0.00 H +HETATM36713 O HOH B7983 15.764 31.828 -19.979 1.00 0.00 O +HETATM36714 H1 HOH B7983 15.924 32.313 -20.789 1.00 0.00 H +HETATM36715 H2 HOH B7983 16.624 31.763 -19.564 1.00 0.00 H +HETATM36716 O HOH B7984 24.115 17.842 -41.538 1.00 0.00 O +HETATM36717 H1 HOH B7984 24.828 18.196 -41.007 1.00 0.00 H +HETATM36718 H2 HOH B7984 23.679 18.614 -41.900 1.00 0.00 H +HETATM36719 O HOH B7985 20.081 30.724 -39.367 1.00 0.00 O +HETATM36720 H1 HOH B7985 19.996 30.581 -40.310 1.00 0.00 H +HETATM36721 H2 HOH B7985 20.651 30.016 -39.068 1.00 0.00 H +HETATM36722 O HOH B7986 12.768 37.361 -25.461 1.00 0.00 O +HETATM36723 H1 HOH B7986 12.457 37.090 -26.325 1.00 0.00 H +HETATM36724 H2 HOH B7986 12.169 38.060 -25.199 1.00 0.00 H +HETATM36725 O HOH B7987 21.426 38.537 -39.892 1.00 0.00 O +HETATM36726 H1 HOH B7987 21.290 37.611 -40.092 1.00 0.00 H +HETATM36727 H2 HOH B7987 20.758 38.994 -40.403 1.00 0.00 H +HETATM36728 O HOH B7988 14.714 10.990 -41.970 1.00 0.00 O +HETATM36729 H1 HOH B7988 14.030 10.320 -41.994 1.00 0.00 H +HETATM36730 H2 HOH B7988 14.301 11.768 -42.343 1.00 0.00 H +HETATM36731 O HOH B7989 13.661 38.982 -32.608 1.00 0.00 O +HETATM36732 H1 HOH B7989 14.240 38.660 -31.918 1.00 0.00 H +HETATM36733 H2 HOH B7989 13.139 39.663 -32.184 1.00 0.00 H +HETATM36734 O HOH B7990 18.461 26.675 -29.280 1.00 0.00 O +HETATM36735 H1 HOH B7990 18.093 25.795 -29.208 1.00 0.00 H +HETATM36736 H2 HOH B7990 17.822 27.160 -29.803 1.00 0.00 H +HETATM36737 O HOH B7991 11.130 9.990 -22.248 1.00 0.00 O +HETATM36738 H1 HOH B7991 10.780 10.617 -21.615 1.00 0.00 H +HETATM36739 H2 HOH B7991 10.992 9.135 -21.839 1.00 0.00 H +HETATM36740 O HOH B7992 20.299 17.610 -37.790 1.00 0.00 O +HETATM36741 H1 HOH B7992 20.991 17.489 -38.440 1.00 0.00 H +HETATM36742 H2 HOH B7992 20.028 16.721 -37.561 1.00 0.00 H +HETATM36743 O HOH B7993 17.871 16.160 -35.268 1.00 0.00 O +HETATM36744 H1 HOH B7993 18.692 15.733 -35.511 1.00 0.00 H +HETATM36745 H2 HOH B7993 17.205 15.716 -35.793 1.00 0.00 H +HETATM36746 O HOH B7994 30.589 24.931 -36.730 1.00 0.00 O +HETATM36747 H1 HOH B7994 29.700 25.158 -37.004 1.00 0.00 H +HETATM36748 H2 HOH B7994 31.120 25.684 -36.988 1.00 0.00 H +HETATM36749 O HOH B7995 25.005 17.360 -30.353 1.00 0.00 O +HETATM36750 H1 HOH B7995 25.192 17.793 -31.186 1.00 0.00 H +HETATM36751 H2 HOH B7995 24.608 18.042 -29.811 1.00 0.00 H +HETATM36752 O HOH B7996 33.107 13.808 -32.492 1.00 0.00 O +HETATM36753 H1 HOH B7996 32.965 14.108 -33.389 1.00 0.00 H +HETATM36754 H2 HOH B7996 33.342 12.884 -32.581 1.00 0.00 H +HETATM36755 O HOH B7997 29.470 17.725 -32.012 1.00 0.00 O +HETATM36756 H1 HOH B7997 28.893 18.299 -32.515 1.00 0.00 H +HETATM36757 H2 HOH B7997 30.131 17.438 -32.642 1.00 0.00 H +HETATM36758 O HOH B7998 29.768 11.164 -32.203 1.00 0.00 O +HETATM36759 H1 HOH B7998 28.852 11.283 -31.953 1.00 0.00 H +HETATM36760 H2 HOH B7998 29.738 10.556 -32.941 1.00 0.00 H +HETATM36761 O HOH B7999 5.689 16.542 -25.562 1.00 0.00 O +HETATM36762 H1 HOH B7999 6.407 17.146 -25.373 1.00 0.00 H +HETATM36763 H2 HOH B7999 5.346 16.835 -26.406 1.00 0.00 H +HETATM36764 O HOH B8000 25.016 21.838 -41.437 1.00 0.00 O +HETATM36765 H1 HOH B8000 24.073 21.933 -41.572 1.00 0.00 H +HETATM36766 H2 HOH B8000 25.189 20.911 -41.604 1.00 0.00 H +HETATM36767 O HOH B8001 24.251 14.704 -30.637 1.00 0.00 O +HETATM36768 H1 HOH B8001 24.821 14.297 -31.290 1.00 0.00 H +HETATM36769 H2 HOH B8001 24.625 15.575 -30.501 1.00 0.00 H +HETATM36770 O HOH B8002 33.849 33.137 -28.277 1.00 0.00 O +HETATM36771 H1 HOH B8002 33.192 33.267 -28.960 1.00 0.00 H +HETATM36772 H2 HOH B8002 34.664 32.979 -28.755 1.00 0.00 H +HETATM36773 O HOH B8003 33.389 12.599 -39.196 1.00 0.00 O +HETATM36774 H1 HOH B8003 33.844 11.832 -39.544 1.00 0.00 H +HETATM36775 H2 HOH B8003 32.669 12.749 -39.808 1.00 0.00 H +HETATM36776 O HOH B8004 21.498 16.831 -42.485 1.00 0.00 O +HETATM36777 H1 HOH B8004 20.831 16.666 -41.818 1.00 0.00 H +HETATM36778 H2 HOH B8004 22.085 17.471 -42.084 1.00 0.00 H +HETATM36779 O HOH B8005 31.079 16.784 -37.646 1.00 0.00 O +HETATM36780 H1 HOH B8005 30.514 16.021 -37.767 1.00 0.00 H +HETATM36781 H2 HOH B8005 31.392 16.993 -38.527 1.00 0.00 H +HETATM36782 O HOH B8006 6.091 32.705 -29.887 1.00 0.00 O +HETATM36783 H1 HOH B8006 5.841 31.797 -30.057 1.00 0.00 H +HETATM36784 H2 HOH B8006 6.988 32.650 -29.558 1.00 0.00 H +HETATM36785 O HOH B8007 24.094 33.618 -33.957 1.00 0.00 O +HETATM36786 H1 HOH B8007 24.466 34.430 -34.299 1.00 0.00 H +HETATM36787 H2 HOH B8007 24.543 32.925 -34.441 1.00 0.00 H +HETATM36788 O HOH B8008 22.336 16.820 -39.259 1.00 0.00 O +HETATM36789 H1 HOH B8008 22.825 17.329 -39.906 1.00 0.00 H +HETATM36790 H2 HOH B8008 22.413 15.914 -39.559 1.00 0.00 H +HETATM36791 O HOH B8009 11.244 13.730 -25.183 1.00 0.00 O +HETATM36792 H1 HOH B8009 11.758 13.229 -24.551 1.00 0.00 H +HETATM36793 H2 HOH B8009 10.738 13.070 -25.658 1.00 0.00 H +HETATM36794 O HOH B8010 11.059 18.739 -29.799 1.00 0.00 O +HETATM36795 H1 HOH B8010 10.173 18.658 -29.447 1.00 0.00 H +HETATM36796 H2 HOH B8010 11.035 19.537 -30.328 1.00 0.00 H +HETATM36797 O HOH B8011 35.161 10.514 -39.769 1.00 0.00 O +HETATM36798 H1 HOH B8011 35.824 10.577 -40.456 1.00 0.00 H +HETATM36799 H2 HOH B8011 34.771 9.648 -39.891 1.00 0.00 H +HETATM36800 O HOH B8012 24.749 21.135 -29.309 1.00 0.00 O +HETATM36801 H1 HOH B8012 24.359 21.213 -30.180 1.00 0.00 H +HETATM36802 H2 HOH B8012 24.391 21.874 -28.818 1.00 0.00 H +HETATM36803 O HOH B8013 29.079 26.428 -25.225 1.00 0.00 O +HETATM36804 H1 HOH B8013 28.638 27.060 -25.793 1.00 0.00 H +HETATM36805 H2 HOH B8013 28.471 26.294 -24.498 1.00 0.00 H +HETATM36806 O HOH B8014 6.871 35.196 -32.056 1.00 0.00 O +HETATM36807 H1 HOH B8014 7.512 34.613 -32.463 1.00 0.00 H +HETATM36808 H2 HOH B8014 6.069 34.676 -32.008 1.00 0.00 H +HETATM36809 O HOH B8015 6.187 13.251 -41.039 1.00 0.00 O +HETATM36810 H1 HOH B8015 6.532 13.756 -41.775 1.00 0.00 H +HETATM36811 H2 HOH B8015 5.248 13.184 -41.213 1.00 0.00 H +HETATM36812 O HOH B8016 31.081 32.815 -36.798 1.00 0.00 O +HETATM36813 H1 HOH B8016 31.792 32.406 -36.304 1.00 0.00 H +HETATM36814 H2 HOH B8016 31.454 32.979 -37.664 1.00 0.00 H +HETATM36815 O HOH B8017 25.457 21.976 -38.305 1.00 0.00 O +HETATM36816 H1 HOH B8017 25.916 22.136 -37.481 1.00 0.00 H +HETATM36817 H2 HOH B8017 25.183 22.844 -38.600 1.00 0.00 H +HETATM36818 O HOH B8018 31.189 20.946 -27.670 1.00 0.00 O +HETATM36819 H1 HOH B8018 30.747 20.411 -27.011 1.00 0.00 H +HETATM36820 H2 HOH B8018 30.487 21.456 -28.075 1.00 0.00 H +HETATM36821 O HOH B8019 7.324 24.377 -37.491 1.00 0.00 O +HETATM36822 H1 HOH B8019 6.702 24.327 -38.218 1.00 0.00 H +HETATM36823 H2 HOH B8019 7.390 23.478 -37.170 1.00 0.00 H +HETATM36824 O HOH B8020 27.254 29.301 -41.942 1.00 0.00 O +HETATM36825 H1 HOH B8020 28.032 28.897 -41.559 1.00 0.00 H +HETATM36826 H2 HOH B8020 27.014 29.993 -41.326 1.00 0.00 H +HETATM36827 O HOH B8021 34.846 33.580 -37.307 1.00 0.00 O +HETATM36828 H1 HOH B8021 34.994 34.133 -38.074 1.00 0.00 H +HETATM36829 H2 HOH B8021 35.059 32.695 -37.604 1.00 0.00 H +HETATM36830 O HOH B8022 26.895 10.570 -34.562 1.00 0.00 O +HETATM36831 H1 HOH B8022 27.028 10.914 -33.679 1.00 0.00 H +HETATM36832 H2 HOH B8022 26.220 9.899 -34.458 1.00 0.00 H +HETATM36833 O HOH B8023 32.683 30.165 -29.612 1.00 0.00 O +HETATM36834 H1 HOH B8023 31.834 29.880 -29.949 1.00 0.00 H +HETATM36835 H2 HOH B8023 33.061 29.379 -29.218 1.00 0.00 H +HETATM36836 O HOH B8024 28.991 14.859 -31.330 1.00 0.00 O +HETATM36837 H1 HOH B8024 29.393 15.695 -31.568 1.00 0.00 H +HETATM36838 H2 HOH B8024 29.732 14.279 -31.152 1.00 0.00 H +HETATM36839 O HOH B8025 28.160 33.727 -26.876 1.00 0.00 O +HETATM36840 H1 HOH B8025 28.948 33.640 -26.340 1.00 0.00 H +HETATM36841 H2 HOH B8025 28.487 33.881 -27.762 1.00 0.00 H +HETATM36842 O HOH B8026 5.802 21.647 -31.539 1.00 0.00 O +HETATM36843 H1 HOH B8026 6.069 21.419 -30.649 1.00 0.00 H +HETATM36844 H2 HOH B8026 6.528 22.167 -31.882 1.00 0.00 H +HETATM36845 O HOH B8027 31.365 28.960 -34.965 1.00 0.00 O +HETATM36846 H1 HOH B8027 30.478 28.942 -34.606 1.00 0.00 H +HETATM36847 H2 HOH B8027 31.815 28.238 -34.528 1.00 0.00 H +HETATM36848 O HOH B8028 22.282 19.383 -36.045 1.00 0.00 O +HETATM36849 H1 HOH B8028 21.914 18.916 -36.796 1.00 0.00 H +HETATM36850 H2 HOH B8028 23.186 19.075 -35.990 1.00 0.00 H +HETATM36851 O HOH B8029 23.971 35.561 -37.102 1.00 0.00 O +HETATM36852 H1 HOH B8029 24.494 34.814 -37.394 1.00 0.00 H +HETATM36853 H2 HOH B8029 23.225 35.580 -37.701 1.00 0.00 H +HETATM36854 O HOH B8030 10.421 35.627 -37.897 1.00 0.00 O +HETATM36855 H1 HOH B8030 9.981 36.451 -37.685 1.00 0.00 H +HETATM36856 H2 HOH B8030 9.708 35.009 -38.057 1.00 0.00 H +HETATM36857 O HOH B8031 28.870 32.980 -32.653 1.00 0.00 O +HETATM36858 H1 HOH B8031 28.599 33.539 -33.382 1.00 0.00 H +HETATM36859 H2 HOH B8031 28.179 32.321 -32.588 1.00 0.00 H +HETATM36860 O HOH B8032 31.366 36.328 -27.145 1.00 0.00 O +HETATM36861 H1 HOH B8032 31.168 35.433 -27.419 1.00 0.00 H +HETATM36862 H2 HOH B8032 30.514 36.707 -26.929 1.00 0.00 H +HETATM36863 O HOH B8033 5.659 16.149 -35.856 1.00 0.00 O +HETATM36864 H1 HOH B8033 5.081 15.708 -36.480 1.00 0.00 H +HETATM36865 H2 HOH B8033 6.337 16.551 -36.400 1.00 0.00 H +HETATM36866 O HOH B8034 11.039 11.453 -29.044 1.00 0.00 O +HETATM36867 H1 HOH B8034 11.981 11.360 -29.191 1.00 0.00 H +HETATM36868 H2 HOH B8034 10.748 12.059 -29.725 1.00 0.00 H +HETATM36869 O HOH B8035 17.669 13.603 -42.836 1.00 0.00 O +HETATM36870 H1 HOH B8035 17.077 14.326 -43.043 1.00 0.00 H +HETATM36871 H2 HOH B8035 18.344 13.644 -43.514 1.00 0.00 H +HETATM36872 O HOH B8036 14.178 14.213 -23.717 1.00 0.00 O +HETATM36873 H1 HOH B8036 14.785 13.910 -23.041 1.00 0.00 H +HETATM36874 H2 HOH B8036 13.443 13.601 -23.670 1.00 0.00 H +HETATM36875 O HOH B8037 26.862 11.544 -32.095 1.00 0.00 O +HETATM36876 H1 HOH B8037 26.685 11.562 -31.155 1.00 0.00 H +HETATM36877 H2 HOH B8037 26.726 12.447 -32.382 1.00 0.00 H +HETATM36878 O HOH B8038 33.623 11.358 -33.849 1.00 0.00 O +HETATM36879 H1 HOH B8038 33.297 10.588 -33.384 1.00 0.00 H +HETATM36880 H2 HOH B8038 33.214 11.308 -34.713 1.00 0.00 H +HETATM36881 O HOH B8039 9.813 29.075 -27.583 1.00 0.00 O +HETATM36882 H1 HOH B8039 8.903 29.273 -27.804 1.00 0.00 H +HETATM36883 H2 HOH B8039 9.865 29.207 -26.637 1.00 0.00 H +HETATM36884 O HOH B8040 30.217 22.618 -25.086 1.00 0.00 O +HETATM36885 H1 HOH B8040 30.959 22.106 -25.409 1.00 0.00 H +HETATM36886 H2 HOH B8040 30.617 23.333 -24.590 1.00 0.00 H +HETATM36887 O HOH B8041 8.324 13.904 -21.274 1.00 0.00 O +HETATM36888 H1 HOH B8041 7.934 13.401 -21.989 1.00 0.00 H +HETATM36889 H2 HOH B8041 8.628 14.712 -21.689 1.00 0.00 H +HETATM36890 O HOH B8042 35.495 32.299 -19.426 1.00 0.00 O +HETATM36891 H1 HOH B8042 36.148 31.825 -19.940 1.00 0.00 H +HETATM36892 H2 HOH B8042 34.751 32.403 -20.020 1.00 0.00 H +HETATM36893 O HOH B8043 28.600 39.585 -36.465 1.00 0.00 O +HETATM36894 H1 HOH B8043 27.946 39.922 -35.853 1.00 0.00 H +HETATM36895 H2 HOH B8043 29.272 39.193 -35.906 1.00 0.00 H +HETATM36896 O HOH B8044 35.660 19.170 -35.798 1.00 0.00 O +HETATM36897 H1 HOH B8044 34.724 19.068 -35.626 1.00 0.00 H +HETATM36898 H2 HOH B8044 35.800 18.725 -36.633 1.00 0.00 H +HETATM36899 O HOH B8045 17.768 17.270 -30.923 1.00 0.00 O +HETATM36900 H1 HOH B8045 18.708 17.245 -31.102 1.00 0.00 H +HETATM36901 H2 HOH B8045 17.595 16.464 -30.437 1.00 0.00 H +HETATM36902 O HOH B8046 27.885 22.176 -31.662 1.00 0.00 O +HETATM36903 H1 HOH B8046 27.380 22.968 -31.846 1.00 0.00 H +HETATM36904 H2 HOH B8046 27.836 21.667 -32.471 1.00 0.00 H +HETATM36905 O HOH B8047 33.622 18.749 -24.432 1.00 0.00 O +HETATM36906 H1 HOH B8047 34.513 18.601 -24.113 1.00 0.00 H +HETATM36907 H2 HOH B8047 33.070 18.222 -23.854 1.00 0.00 H +HETATM36908 O HOH B8048 8.265 18.741 -34.511 1.00 0.00 O +HETATM36909 H1 HOH B8048 8.688 18.943 -33.676 1.00 0.00 H +HETATM36910 H2 HOH B8048 7.399 19.142 -34.444 1.00 0.00 H +HETATM36911 O HOH B8049 7.595 18.066 -24.718 1.00 0.00 O +HETATM36912 H1 HOH B8049 8.446 18.470 -24.550 1.00 0.00 H +HETATM36913 H2 HOH B8049 7.037 18.376 -24.005 1.00 0.00 H +HETATM36914 O HOH B8050 33.132 15.772 -30.469 1.00 0.00 O +HETATM36915 H1 HOH B8050 33.263 14.947 -30.937 1.00 0.00 H +HETATM36916 H2 HOH B8050 33.061 16.431 -31.160 1.00 0.00 H +HETATM36917 O HOH B8051 11.694 13.319 -39.810 1.00 0.00 O +HETATM36918 H1 HOH B8051 11.341 14.183 -39.596 1.00 0.00 H +HETATM36919 H2 HOH B8051 11.004 12.900 -40.325 1.00 0.00 H +HETATM36920 O HOH B8052 25.791 13.063 -35.971 1.00 0.00 O +HETATM36921 H1 HOH B8052 26.417 12.497 -35.518 1.00 0.00 H +HETATM36922 H2 HOH B8052 25.057 13.144 -35.363 1.00 0.00 H +HETATM36923 O HOH B8053 22.476 39.476 -32.525 1.00 0.00 O +HETATM36924 H1 HOH B8053 21.949 38.890 -31.982 1.00 0.00 H +HETATM36925 H2 HOH B8053 21.907 39.699 -33.261 1.00 0.00 H +HETATM36926 O HOH B8054 11.515 20.095 -37.781 1.00 0.00 O +HETATM36927 H1 HOH B8054 11.264 20.651 -37.043 1.00 0.00 H +HETATM36928 H2 HOH B8054 11.501 20.680 -38.538 1.00 0.00 H +HETATM36929 O HOH B8055 21.580 25.759 -42.470 1.00 0.00 O +HETATM36930 H1 HOH B8055 20.698 25.421 -42.317 1.00 0.00 H +HETATM36931 H2 HOH B8055 22.019 25.067 -42.965 1.00 0.00 H +HETATM36932 O HOH B8056 27.793 17.582 -34.510 1.00 0.00 O +HETATM36933 H1 HOH B8056 28.707 17.298 -34.542 1.00 0.00 H +HETATM36934 H2 HOH B8056 27.756 18.338 -35.096 1.00 0.00 H +HETATM36935 O HOH B8057 30.015 20.712 -35.907 1.00 0.00 O +HETATM36936 H1 HOH B8057 30.323 21.159 -35.119 1.00 0.00 H +HETATM36937 H2 HOH B8057 30.727 20.820 -36.538 1.00 0.00 H +HETATM36938 O HOH B8058 26.095 37.412 -26.643 1.00 0.00 O +HETATM36939 H1 HOH B8058 25.643 38.222 -26.405 1.00 0.00 H +HETATM36940 H2 HOH B8058 25.541 36.715 -26.293 1.00 0.00 H +HETATM36941 O HOH B8059 22.808 34.300 -31.551 1.00 0.00 O +HETATM36942 H1 HOH B8059 22.762 33.906 -32.422 1.00 0.00 H +HETATM36943 H2 HOH B8059 23.505 34.953 -31.619 1.00 0.00 H +HETATM36944 O HOH B8060 32.739 17.737 -32.386 1.00 0.00 O +HETATM36945 H1 HOH B8060 32.298 18.474 -31.963 1.00 0.00 H +HETATM36946 H2 HOH B8060 32.914 18.042 -33.277 1.00 0.00 H +HETATM36947 O HOH B8061 30.059 18.047 -42.979 1.00 0.00 O +HETATM36948 H1 HOH B8061 30.628 18.647 -43.461 1.00 0.00 H +HETATM36949 H2 HOH B8061 30.578 17.783 -42.219 1.00 0.00 H +HETATM36950 O HOH B8062 33.293 27.648 -22.711 1.00 0.00 O +HETATM36951 H1 HOH B8062 32.638 27.735 -22.018 1.00 0.00 H +HETATM36952 H2 HOH B8062 33.421 28.540 -23.034 1.00 0.00 H +HETATM36953 O HOH B8063 26.074 15.539 -37.194 1.00 0.00 O +HETATM36954 H1 HOH B8063 26.318 14.753 -36.706 1.00 0.00 H +HETATM36955 H2 HOH B8063 26.909 15.914 -37.477 1.00 0.00 H +HETATM36956 O HOH B8064 9.727 27.048 -22.241 1.00 0.00 O +HETATM36957 H1 HOH B8064 9.186 27.444 -22.924 1.00 0.00 H +HETATM36958 H2 HOH B8064 10.413 27.695 -22.073 1.00 0.00 H +HETATM36959 O HOH B8065 28.669 35.513 -35.397 1.00 0.00 O +HETATM36960 H1 HOH B8065 27.845 35.929 -35.650 1.00 0.00 H +HETATM36961 H2 HOH B8065 28.687 34.694 -35.892 1.00 0.00 H +HETATM36962 O HOH B8066 20.699 12.924 -31.172 1.00 0.00 O +HETATM36963 H1 HOH B8066 21.559 12.516 -31.275 1.00 0.00 H +HETATM36964 H2 HOH B8066 20.205 12.310 -30.628 1.00 0.00 H +HETATM36965 O HOH B8067 6.883 16.625 -28.982 1.00 0.00 O +HETATM36966 H1 HOH B8067 5.995 16.552 -28.635 1.00 0.00 H +HETATM36967 H2 HOH B8067 7.176 17.495 -28.712 1.00 0.00 H +HETATM36968 O HOH B8068 6.832 28.146 -34.986 1.00 0.00 O +HETATM36969 H1 HOH B8068 7.415 28.274 -34.237 1.00 0.00 H +HETATM36970 H2 HOH B8068 6.042 27.756 -34.612 1.00 0.00 H +HETATM36971 O HOH B8069 16.479 27.857 -22.581 1.00 0.00 O +HETATM36972 H1 HOH B8069 17.145 27.691 -23.248 1.00 0.00 H +HETATM36973 H2 HOH B8069 16.321 27.002 -22.181 1.00 0.00 H +HETATM36974 O HOH B8070 30.957 23.317 -31.564 1.00 0.00 O +HETATM36975 H1 HOH B8070 30.661 24.045 -31.018 1.00 0.00 H +HETATM36976 H2 HOH B8070 31.747 22.997 -31.128 1.00 0.00 H +HETATM36977 O HOH B8071 32.740 37.670 -28.845 1.00 0.00 O +HETATM36978 H1 HOH B8071 32.258 37.163 -28.192 1.00 0.00 H +HETATM36979 H2 HOH B8071 33.638 37.695 -28.515 1.00 0.00 H +HETATM36980 O HOH B8072 30.416 11.929 -37.246 1.00 0.00 O +HETATM36981 H1 HOH B8072 29.812 11.186 -37.233 1.00 0.00 H +HETATM36982 H2 HOH B8072 31.286 11.530 -37.241 1.00 0.00 H +HETATM36983 O HOH B8073 25.046 24.982 -27.052 1.00 0.00 O +HETATM36984 H1 HOH B8073 25.861 24.487 -27.139 1.00 0.00 H +HETATM36985 H2 HOH B8073 25.328 25.868 -26.824 1.00 0.00 H +HETATM36986 O HOH B8074 33.394 23.413 -39.298 1.00 0.00 O +HETATM36987 H1 HOH B8074 33.367 23.656 -38.373 1.00 0.00 H +HETATM36988 H2 HOH B8074 33.529 24.241 -39.760 1.00 0.00 H +HETATM36989 O HOH B8075 10.797 24.333 -26.767 1.00 0.00 O +HETATM36990 H1 HOH B8075 11.469 24.251 -26.091 1.00 0.00 H +HETATM36991 H2 HOH B8075 10.048 24.722 -26.316 1.00 0.00 H +HETATM36992 O HOH B8076 30.133 13.600 -34.808 1.00 0.00 O +HETATM36993 H1 HOH B8076 30.294 12.940 -35.482 1.00 0.00 H +HETATM36994 H2 HOH B8076 30.997 13.777 -34.434 1.00 0.00 H +HETATM36995 O HOH B8077 33.520 25.774 -41.331 1.00 0.00 O +HETATM36996 H1 HOH B8077 32.691 25.309 -41.450 1.00 0.00 H +HETATM36997 H2 HOH B8077 33.898 25.818 -42.209 1.00 0.00 H +HETATM36998 O HOH B8078 10.034 20.684 -42.097 1.00 0.00 O +HETATM36999 H1 HOH B8078 9.328 21.257 -41.798 1.00 0.00 H +HETATM37000 H2 HOH B8078 10.752 20.848 -41.485 1.00 0.00 H +HETATM37001 O HOH B8079 23.577 26.989 -31.849 1.00 0.00 O +HETATM37002 H1 HOH B8079 23.534 26.053 -32.046 1.00 0.00 H +HETATM37003 H2 HOH B8079 24.446 27.112 -31.465 1.00 0.00 H +HETATM37004 O HOH B8080 31.109 21.778 -33.739 1.00 0.00 O +HETATM37005 H1 HOH B8080 30.748 22.326 -33.042 1.00 0.00 H +HETATM37006 H2 HOH B8080 31.908 21.408 -33.364 1.00 0.00 H +HETATM37007 O HOH B8081 32.866 14.784 -35.084 1.00 0.00 O +HETATM37008 H1 HOH B8081 33.019 15.705 -34.871 1.00 0.00 H +HETATM37009 H2 HOH B8081 33.189 14.689 -35.980 1.00 0.00 H +HETATM37010 O HOH B8082 22.414 28.235 -41.464 1.00 0.00 O +HETATM37011 H1 HOH B8082 22.350 27.344 -41.808 1.00 0.00 H +HETATM37012 H2 HOH B8082 23.041 28.670 -42.041 1.00 0.00 H +HETATM37013 O HOH B8083 14.142 28.739 -38.451 1.00 0.00 O +HETATM37014 H1 HOH B8083 14.073 27.809 -38.235 1.00 0.00 H +HETATM37015 H2 HOH B8083 13.502 28.871 -39.150 1.00 0.00 H +HETATM37016 O HOH B8084 6.543 22.012 -39.632 1.00 0.00 O +HETATM37017 H1 HOH B8084 6.395 22.674 -40.307 1.00 0.00 H +HETATM37018 H2 HOH B8084 5.873 21.348 -39.796 1.00 0.00 H +HETATM37019 O HOH B8085 21.890 15.477 -31.340 1.00 0.00 O +HETATM37020 H1 HOH B8085 22.784 15.167 -31.200 1.00 0.00 H +HETATM37021 H2 HOH B8085 21.355 14.684 -31.319 1.00 0.00 H +HETATM37022 O HOH B8086 31.665 19.584 -30.724 1.00 0.00 O +HETATM37023 H1 HOH B8086 31.981 18.916 -30.115 1.00 0.00 H +HETATM37024 H2 HOH B8086 30.728 19.652 -30.540 1.00 0.00 H +HETATM37025 O HOH B8087 28.649 18.248 -39.640 1.00 0.00 O +HETATM37026 H1 HOH B8087 28.843 19.184 -39.695 1.00 0.00 H +HETATM37027 H2 HOH B8087 29.066 17.964 -38.826 1.00 0.00 H +HETATM37028 O HOH B8088 24.025 11.581 -38.638 1.00 0.00 O +HETATM37029 H1 HOH B8088 23.800 10.846 -38.068 1.00 0.00 H +HETATM37030 H2 HOH B8088 24.981 11.621 -38.611 1.00 0.00 H +HETATM37031 O HOH B8089 35.036 30.279 -30.662 1.00 0.00 O +HETATM37032 H1 HOH B8089 34.144 30.287 -30.315 1.00 0.00 H +HETATM37033 H2 HOH B8089 34.924 30.265 -31.612 1.00 0.00 H +HETATM37034 O HOH B8090 25.538 18.181 -33.079 1.00 0.00 O +HETATM37035 H1 HOH B8090 25.538 19.065 -33.446 1.00 0.00 H +HETATM37036 H2 HOH B8090 26.242 17.729 -33.542 1.00 0.00 H +HETATM37037 O HOH B8091 27.971 27.637 -29.417 1.00 0.00 O +HETATM37038 H1 HOH B8091 28.107 28.371 -28.819 1.00 0.00 H +HETATM37039 H2 HOH B8091 27.124 27.814 -29.827 1.00 0.00 H +HETATM37040 O HOH B8092 6.607 21.598 -36.679 1.00 0.00 O +HETATM37041 H1 HOH B8092 6.434 21.383 -37.596 1.00 0.00 H +HETATM37042 H2 HOH B8092 6.466 20.776 -36.209 1.00 0.00 H +HETATM37043 O HOH B8093 24.173 16.049 -34.199 1.00 0.00 O +HETATM37044 H1 HOH B8093 24.315 16.119 -35.143 1.00 0.00 H +HETATM37045 H2 HOH B8093 24.487 16.881 -33.846 1.00 0.00 H +HETATM37046 O HOH B8094 23.211 11.931 -31.446 1.00 0.00 O +HETATM37047 H1 HOH B8094 23.164 11.739 -30.509 1.00 0.00 H +HETATM37048 H2 HOH B8094 23.070 11.086 -31.871 1.00 0.00 H +HETATM37049 O HOH B8095 28.716 15.859 -40.859 1.00 0.00 O +HETATM37050 H1 HOH B8095 28.746 16.777 -40.590 1.00 0.00 H +HETATM37051 H2 HOH B8095 28.205 15.862 -41.668 1.00 0.00 H +HETATM37052 O HOH B8096 25.058 38.832 -42.276 1.00 0.00 O +HETATM37053 H1 HOH B8096 26.015 38.824 -42.282 1.00 0.00 H +HETATM37054 H2 HOH B8096 24.818 38.312 -41.509 1.00 0.00 H +HETATM37055 O HOH B8097 35.031 31.117 -26.342 1.00 0.00 O +HETATM37056 H1 HOH B8097 34.747 31.929 -26.762 1.00 0.00 H +HETATM37057 H2 HOH B8097 35.920 31.302 -26.040 1.00 0.00 H +HETATM37058 O HOH B8098 35.628 13.126 -34.410 1.00 0.00 O +HETATM37059 H1 HOH B8098 34.916 12.501 -34.273 1.00 0.00 H +HETATM37060 H2 HOH B8098 35.252 13.974 -34.176 1.00 0.00 H +HETATM37061 O HOH B8099 13.551 10.743 -36.084 1.00 0.00 O +HETATM37062 H1 HOH B8099 14.014 11.218 -35.394 1.00 0.00 H +HETATM37063 H2 HOH B8099 13.240 11.426 -36.678 1.00 0.00 H +HETATM37064 O HOH B8100 31.691 16.016 -40.272 1.00 0.00 O +HETATM37065 H1 HOH B8100 32.404 16.290 -40.849 1.00 0.00 H +HETATM37066 H2 HOH B8100 31.104 15.515 -40.838 1.00 0.00 H +HETATM37067 O HOH B8101 31.040 30.629 -41.613 1.00 0.00 O +HETATM37068 H1 HOH B8101 31.128 30.814 -42.548 1.00 0.00 H +HETATM37069 H2 HOH B8101 31.852 30.179 -41.380 1.00 0.00 H +HETATM37070 O HOH B8102 35.033 19.591 -41.929 1.00 0.00 O +HETATM37071 H1 HOH B8102 35.411 19.431 -42.793 1.00 0.00 H +HETATM37072 H2 HOH B8102 34.516 18.806 -41.744 1.00 0.00 H +HETATM37073 O HOH B8103 33.144 21.463 -24.318 1.00 0.00 O +HETATM37074 H1 HOH B8103 33.213 20.510 -24.378 1.00 0.00 H +HETATM37075 H2 HOH B8103 33.233 21.652 -23.384 1.00 0.00 H +HETATM37076 O HOH B8104 27.392 23.175 -40.761 1.00 0.00 O +HETATM37077 H1 HOH B8104 27.402 23.521 -41.653 1.00 0.00 H +HETATM37078 H2 HOH B8104 26.584 22.664 -40.711 1.00 0.00 H +HETATM37079 O HOH B8105 33.659 35.584 -42.944 1.00 0.00 O +HETATM37080 H1 HOH B8105 33.280 36.198 -43.574 1.00 0.00 H +HETATM37081 H2 HOH B8105 34.419 36.045 -42.589 1.00 0.00 H +HETATM37082 O HOH B8106 34.388 37.998 -40.097 1.00 0.00 O +HETATM37083 H1 HOH B8106 34.504 37.099 -39.789 1.00 0.00 H +HETATM37084 H2 HOH B8106 35.106 38.136 -40.714 1.00 0.00 H +HETATM37085 O HOH B8107 28.061 34.285 -42.326 1.00 0.00 O +HETATM37086 H1 HOH B8107 27.285 34.213 -41.770 1.00 0.00 H +HETATM37087 H2 HOH B8107 28.134 33.429 -42.748 1.00 0.00 H +HETATM37088 O HOH B8108 25.185 29.073 -38.353 1.00 0.00 O +HETATM37089 H1 HOH B8108 25.456 28.315 -38.870 1.00 0.00 H +HETATM37090 H2 HOH B8108 25.200 29.803 -38.972 1.00 0.00 H +HETATM37091 O HOH B8109 32.568 20.385 -37.597 1.00 0.00 O +HETATM37092 H1 HOH B8109 32.925 21.250 -37.399 1.00 0.00 H +HETATM37093 H2 HOH B8109 33.171 20.019 -38.245 1.00 0.00 H +HETATM37094 O HOH B8110 28.683 36.636 -27.189 1.00 0.00 O +HETATM37095 H1 HOH B8110 27.746 36.634 -26.995 1.00 0.00 H +HETATM37096 H2 HOH B8110 28.806 35.896 -27.784 1.00 0.00 H +HETATM37097 O HOH B8111 7.342 14.562 -38.918 1.00 0.00 O +HETATM37098 H1 HOH B8111 7.021 14.145 -39.718 1.00 0.00 H +HETATM37099 H2 HOH B8111 6.714 14.303 -38.244 1.00 0.00 H +HETATM37100 O HOH B8112 32.340 38.708 -41.921 1.00 0.00 O +HETATM37101 H1 HOH B8112 33.160 38.357 -41.574 1.00 0.00 H +HETATM37102 H2 HOH B8112 31.960 39.197 -41.191 1.00 0.00 H +HETATM37103 O HOH B8113 29.884 33.357 -24.777 1.00 0.00 O +HETATM37104 H1 HOH B8113 29.904 32.571 -24.230 1.00 0.00 H +HETATM37105 H2 HOH B8113 30.777 33.438 -25.113 1.00 0.00 H +HETATM37106 O HOH B8114 33.037 37.858 -14.787 1.00 0.00 O +HETATM37107 H1 HOH B8114 32.494 38.389 -14.203 1.00 0.00 H +HETATM37108 H2 HOH B8114 33.697 38.467 -15.119 1.00 0.00 H +HETATM37109 O HOH B8115 29.804 28.323 -41.379 1.00 0.00 O +HETATM37110 H1 HOH B8115 30.162 29.188 -41.580 1.00 0.00 H +HETATM37111 H2 HOH B8115 30.456 27.921 -40.804 1.00 0.00 H +HETATM37112 O HOH B8116 33.517 12.753 -42.356 1.00 0.00 O +HETATM37113 H1 HOH B8116 32.767 12.180 -42.195 1.00 0.00 H +HETATM37114 H2 HOH B8116 33.199 13.630 -42.145 1.00 0.00 H +HETATM37115 O HOH B8117 29.629 14.521 -38.074 1.00 0.00 O +HETATM37116 H1 HOH B8117 29.513 14.337 -39.006 1.00 0.00 H +HETATM37117 H2 HOH B8117 29.876 13.679 -37.692 1.00 0.00 H +HETATM37118 O HOH B8118 29.234 22.535 -28.952 1.00 0.00 O +HETATM37119 H1 HOH B8118 28.935 22.442 -29.856 1.00 0.00 H +HETATM37120 H2 HOH B8118 29.494 23.453 -28.878 1.00 0.00 H +HETATM37121 O HOH B8119 26.911 14.027 -32.908 1.00 0.00 O +HETATM37122 H1 HOH B8119 27.799 14.245 -32.625 1.00 0.00 H +HETATM37123 H2 HOH B8119 26.585 14.831 -33.314 1.00 0.00 H +HETATM37124 O HOH B8120 10.906 21.370 -35.597 1.00 0.00 O +HETATM37125 H1 HOH B8120 10.473 20.737 -35.023 1.00 0.00 H +HETATM37126 H2 HOH B8120 11.203 22.063 -35.008 1.00 0.00 H +HETATM37127 O HOH B8121 11.680 15.853 -30.155 1.00 0.00 O +HETATM37128 H1 HOH B8121 12.390 15.740 -30.787 1.00 0.00 H +HETATM37129 H2 HOH B8121 11.608 16.800 -30.041 1.00 0.00 H +HETATM37130 O HOH B8122 32.597 35.937 -20.970 1.00 0.00 O +HETATM37131 H1 HOH B8122 33.519 36.028 -20.726 1.00 0.00 H +HETATM37132 H2 HOH B8122 32.434 36.666 -21.568 1.00 0.00 H +HETATM37133 O HOH B8123 6.137 19.580 -29.247 1.00 0.00 O +HETATM37134 H1 HOH B8123 5.455 19.595 -28.575 1.00 0.00 H +HETATM37135 H2 HOH B8123 5.853 18.903 -29.862 1.00 0.00 H +HETATM37136 O HOH B8124 27.635 23.761 -27.027 1.00 0.00 O +HETATM37137 H1 HOH B8124 28.276 23.193 -27.455 1.00 0.00 H +HETATM37138 H2 HOH B8124 28.118 24.165 -26.306 1.00 0.00 H +HETATM37139 O HOH B8125 8.765 25.723 -25.703 1.00 0.00 O +HETATM37140 H1 HOH B8125 8.916 26.550 -25.246 1.00 0.00 H +HETATM37141 H2 HOH B8125 7.952 25.862 -26.189 1.00 0.00 H +HETATM37142 O HOH B8126 9.542 24.130 -23.049 1.00 0.00 O +HETATM37143 H1 HOH B8126 8.952 24.860 -22.864 1.00 0.00 H +HETATM37144 H2 HOH B8126 9.498 24.021 -23.999 1.00 0.00 H +HETATM37145 O HOH B8127 22.844 12.056 -28.882 1.00 0.00 O +HETATM37146 H1 HOH B8127 23.085 11.498 -28.142 1.00 0.00 H +HETATM37147 H2 HOH B8127 22.624 12.899 -28.485 1.00 0.00 H +HETATM37148 O HOH B8128 11.804 13.460 -19.284 1.00 0.00 O +HETATM37149 H1 HOH B8128 12.660 13.248 -18.911 1.00 0.00 H +HETATM37150 H2 HOH B8128 11.255 13.659 -18.526 1.00 0.00 H +HETATM37151 O HOH B8129 33.102 18.110 -35.768 1.00 0.00 O +HETATM37152 H1 HOH B8129 32.707 18.870 -36.196 1.00 0.00 H +HETATM37153 H2 HOH B8129 33.081 17.423 -36.434 1.00 0.00 H +HETATM37154 O HOH B8130 10.267 18.020 -42.784 1.00 0.00 O +HETATM37155 H1 HOH B8130 10.178 18.956 -42.605 1.00 0.00 H +HETATM37156 H2 HOH B8130 11.208 17.854 -42.729 1.00 0.00 H +HETATM37157 O HOH B8131 9.207 15.108 -28.422 1.00 0.00 O +HETATM37158 H1 HOH B8131 9.915 15.561 -28.881 1.00 0.00 H +HETATM37159 H2 HOH B8131 8.475 15.725 -28.441 1.00 0.00 H +HETATM37160 O HOH B8132 8.062 39.262 -21.823 1.00 0.00 O +HETATM37161 H1 HOH B8132 7.395 38.577 -21.841 1.00 0.00 H +HETATM37162 H2 HOH B8132 7.772 39.897 -22.478 1.00 0.00 H +HETATM37163 O HOH B8133 7.338 14.373 -25.783 1.00 0.00 O +HETATM37164 H1 HOH B8133 6.896 13.927 -26.506 1.00 0.00 H +HETATM37165 H2 HOH B8133 6.709 15.031 -25.487 1.00 0.00 H +HETATM37166 O HOH B8134 9.414 12.953 -37.604 1.00 0.00 O +HETATM37167 H1 HOH B8134 10.368 13.030 -37.571 1.00 0.00 H +HETATM37168 H2 HOH B8134 9.131 13.698 -38.134 1.00 0.00 H +HETATM37169 O HOH B8135 34.241 30.367 -22.764 1.00 0.00 O +HETATM37170 H1 HOH B8135 34.831 30.677 -22.078 1.00 0.00 H +HETATM37171 H2 HOH B8135 34.135 31.118 -23.348 1.00 0.00 H +HETATM37172 O HOH B8136 24.144 35.515 -42.428 1.00 0.00 O +HETATM37173 H1 HOH B8136 24.241 36.417 -42.122 1.00 0.00 H +HETATM37174 H2 HOH B8136 24.825 35.414 -43.094 1.00 0.00 H +HETATM37175 O HOH B8137 29.948 25.132 -29.712 1.00 0.00 O +HETATM37176 H1 HOH B8137 29.366 25.861 -29.925 1.00 0.00 H +HETATM37177 H2 HOH B8137 30.510 25.470 -29.014 1.00 0.00 H +HETATM37178 O HOH B8138 28.175 25.391 -38.857 1.00 0.00 O +HETATM37179 H1 HOH B8138 27.517 25.902 -39.329 1.00 0.00 H +HETATM37180 H2 HOH B8138 28.118 24.515 -39.238 1.00 0.00 H +HETATM37181 O HOH B8139 27.599 39.545 -38.855 1.00 0.00 O +HETATM37182 H1 HOH B8139 27.120 40.367 -38.759 1.00 0.00 H +HETATM37183 H2 HOH B8139 27.921 39.350 -37.975 1.00 0.00 H +HETATM37184 O HOH B8140 25.406 33.812 -29.585 1.00 0.00 O +HETATM37185 H1 HOH B8140 25.906 33.955 -30.389 1.00 0.00 H +HETATM37186 H2 HOH B8140 26.008 33.341 -29.009 1.00 0.00 H +HETATM37187 O HOH B8141 21.865 12.407 -36.109 1.00 0.00 O +HETATM37188 H1 HOH B8141 22.126 11.531 -36.392 1.00 0.00 H +HETATM37189 H2 HOH B8141 22.685 12.834 -35.863 1.00 0.00 H +HETATM37190 O HOH B8142 23.483 13.463 -34.322 1.00 0.00 O +HETATM37191 H1 HOH B8142 23.650 14.393 -34.166 1.00 0.00 H +HETATM37192 H2 HOH B8142 23.323 13.098 -33.452 1.00 0.00 H +HETATM37193 O HOH B8143 25.957 33.922 -40.321 1.00 0.00 O +HETATM37194 H1 HOH B8143 25.233 34.411 -40.710 1.00 0.00 H +HETATM37195 H2 HOH B8143 25.878 34.084 -39.381 1.00 0.00 H +HETATM37196 O HOH B8144 32.777 31.229 -35.019 1.00 0.00 O +HETATM37197 H1 HOH B8144 32.645 31.813 -34.272 1.00 0.00 H +HETATM37198 H2 HOH B8144 31.994 30.679 -35.036 1.00 0.00 H +HETATM37199 O HOH B8145 26.742 11.925 -38.406 1.00 0.00 O +HETATM37200 H1 HOH B8145 26.739 12.474 -37.621 1.00 0.00 H +HETATM37201 H2 HOH B8145 27.189 12.454 -39.067 1.00 0.00 H +HETATM37202 O HOH B8146 27.636 19.954 -26.925 1.00 0.00 O +HETATM37203 H1 HOH B8146 27.611 20.133 -27.866 1.00 0.00 H +HETATM37204 H2 HOH B8146 28.516 19.609 -26.770 1.00 0.00 H +HETATM37205 O HOH B8147 22.237 27.905 -29.790 1.00 0.00 O +HETATM37206 H1 HOH B8147 22.357 27.315 -30.534 1.00 0.00 H +HETATM37207 H2 HOH B8147 23.075 28.358 -29.706 1.00 0.00 H +HETATM37208 O HOH B8148 33.492 27.246 -33.784 1.00 0.00 O +HETATM37209 H1 HOH B8148 33.375 27.112 -32.844 1.00 0.00 H +HETATM37210 H2 HOH B8148 33.936 28.092 -33.852 1.00 0.00 H +HETATM37211 O HOH B8149 6.661 35.418 -29.174 1.00 0.00 O +HETATM37212 H1 HOH B8149 5.837 35.054 -28.852 1.00 0.00 H +HETATM37213 H2 HOH B8149 6.859 34.906 -29.958 1.00 0.00 H +HETATM37214 O HOH B8150 7.562 39.502 -24.503 1.00 0.00 O +HETATM37215 H1 HOH B8150 7.875 38.598 -24.490 1.00 0.00 H +HETATM37216 H2 HOH B8150 7.139 39.597 -25.357 1.00 0.00 H +HETATM37217 O HOH B8151 6.784 28.275 -23.105 1.00 0.00 O +HETATM37218 H1 HOH B8151 5.899 28.595 -23.279 1.00 0.00 H +HETATM37219 H2 HOH B8151 6.663 27.360 -22.850 1.00 0.00 H +HETATM37220 O HOH B8152 7.708 38.148 -39.637 1.00 0.00 O +HETATM37221 H1 HOH B8152 7.276 38.589 -40.368 1.00 0.00 H +HETATM37222 H2 HOH B8152 8.095 38.858 -39.124 1.00 0.00 H +HETATM37223 O HOH B8153 23.087 29.429 -36.212 1.00 0.00 O +HETATM37224 H1 HOH B8153 22.199 29.084 -36.118 1.00 0.00 H +HETATM37225 H2 HOH B8153 23.349 29.178 -37.098 1.00 0.00 H +HETATM37226 O HOH B8154 32.303 27.378 -29.586 1.00 0.00 O +HETATM37227 H1 HOH B8154 31.907 27.598 -28.742 1.00 0.00 H +HETATM37228 H2 HOH B8154 32.440 26.431 -29.546 1.00 0.00 H +HETATM37229 O HOH B8155 25.560 33.361 -37.693 1.00 0.00 O +HETATM37230 H1 HOH B8155 25.087 32.529 -37.676 1.00 0.00 H +HETATM37231 H2 HOH B8155 26.474 33.120 -37.542 1.00 0.00 H +HETATM37232 O HOH B8156 28.672 31.440 -29.654 1.00 0.00 O +HETATM37233 H1 HOH B8156 28.197 31.424 -30.485 1.00 0.00 H +HETATM37234 H2 HOH B8156 29.580 31.254 -29.893 1.00 0.00 H +HETATM37235 O HOH B8157 27.154 36.838 -39.211 1.00 0.00 O +HETATM37236 H1 HOH B8157 27.461 36.517 -40.059 1.00 0.00 H +HETATM37237 H2 HOH B8157 27.429 37.755 -39.188 1.00 0.00 H +HETATM37238 O HOH B8158 28.194 32.997 -36.896 1.00 0.00 O +HETATM37239 H1 HOH B8158 28.142 32.213 -36.349 1.00 0.00 H +HETATM37240 H2 HOH B8158 29.112 33.044 -37.163 1.00 0.00 H +HETATM37241 O HOH B8159 8.364 33.056 -21.441 1.00 0.00 O +HETATM37242 H1 HOH B8159 8.517 33.425 -22.310 1.00 0.00 H +HETATM37243 H2 HOH B8159 8.175 33.814 -20.888 1.00 0.00 H +HETATM37244 O HOH B8160 30.857 13.061 -30.735 1.00 0.00 O +HETATM37245 H1 HOH B8160 30.484 12.454 -31.374 1.00 0.00 H +HETATM37246 H2 HOH B8160 31.713 13.293 -31.095 1.00 0.00 H +HETATM37247 O HOH B8161 8.681 36.582 -27.573 1.00 0.00 O +HETATM37248 H1 HOH B8161 8.040 36.108 -28.102 1.00 0.00 H +HETATM37249 H2 HOH B8161 8.744 37.443 -27.986 1.00 0.00 H +HETATM37250 O HOH B8162 29.740 31.640 -39.410 1.00 0.00 O +HETATM37251 H1 HOH B8162 30.385 32.263 -39.076 1.00 0.00 H +HETATM37252 H2 HOH B8162 30.065 31.399 -40.277 1.00 0.00 H +HETATM37253 O HOH B8163 30.951 26.334 -39.415 1.00 0.00 O +HETATM37254 H1 HOH B8163 31.058 25.678 -40.104 1.00 0.00 H +HETATM37255 H2 HOH B8163 30.117 26.112 -39.000 1.00 0.00 H +HETATM37256 O HOH B8164 33.700 24.857 -29.020 1.00 0.00 O +HETATM37257 H1 HOH B8164 33.956 23.968 -29.264 1.00 0.00 H +HETATM37258 H2 HOH B8164 34.334 25.420 -29.466 1.00 0.00 H +HETATM37259 O HOH B8165 27.125 27.491 -34.154 1.00 0.00 O +HETATM37260 H1 HOH B8165 26.315 27.779 -33.733 1.00 0.00 H +HETATM37261 H2 HOH B8165 26.835 26.984 -34.912 1.00 0.00 H +HETATM37262 O HOH B8166 26.937 31.112 -32.238 1.00 0.00 O +HETATM37263 H1 HOH B8166 26.000 31.195 -32.061 1.00 0.00 H +HETATM37264 H2 HOH B8166 26.984 30.736 -33.117 1.00 0.00 H +HETATM37265 O HOH B8167 28.396 29.126 -25.766 1.00 0.00 O +HETATM37266 H1 HOH B8167 27.929 29.877 -26.134 1.00 0.00 H +HETATM37267 H2 HOH B8167 29.054 29.513 -25.188 1.00 0.00 H +HETATM37268 O HOH B8168 25.341 31.354 -35.554 1.00 0.00 O +HETATM37269 H1 HOH B8168 24.746 30.686 -35.895 1.00 0.00 H +HETATM37270 H2 HOH B8168 26.139 30.874 -35.335 1.00 0.00 H +HETATM37271 O HOH B8169 29.332 27.562 -32.632 1.00 0.00 O +HETATM37272 H1 HOH B8169 29.781 26.748 -32.859 1.00 0.00 H +HETATM37273 H2 HOH B8169 28.581 27.594 -33.225 1.00 0.00 H +HETATM37274 O HOH B8170 33.099 35.650 -36.638 1.00 0.00 O +HETATM37275 H1 HOH B8170 33.386 34.747 -36.508 1.00 0.00 H +HETATM37276 H2 HOH B8170 33.024 35.744 -37.588 1.00 0.00 H +HETATM37277 O HOH B8171 32.782 35.037 -24.284 1.00 0.00 O +HETATM37278 H1 HOH B8171 32.859 34.405 -24.998 1.00 0.00 H +HETATM37279 H2 HOH B8171 33.571 35.574 -24.352 1.00 0.00 H +HETATM37280 O HOH B8172 34.626 25.064 -25.761 1.00 0.00 O +HETATM37281 H1 HOH B8172 34.296 24.858 -24.887 1.00 0.00 H +HETATM37282 H2 HOH B8172 34.186 24.439 -26.337 1.00 0.00 H +HETATM37283 O HOH B8173 22.653 32.524 -25.476 1.00 0.00 O +HETATM37284 H1 HOH B8173 22.509 31.829 -26.119 1.00 0.00 H +HETATM37285 H2 HOH B8173 22.404 33.328 -25.931 1.00 0.00 H +HETATM37286 O HOH B8174 31.144 11.955 -40.871 1.00 0.00 O +HETATM37287 H1 HOH B8174 30.325 12.448 -40.916 1.00 0.00 H +HETATM37288 H2 HOH B8174 30.907 11.133 -40.442 1.00 0.00 H +HETATM37289 O HOH B8175 33.466 26.292 -38.184 1.00 0.00 O +HETATM37290 H1 HOH B8175 32.793 26.259 -38.864 1.00 0.00 H +HETATM37291 H2 HOH B8175 33.855 27.163 -38.273 1.00 0.00 H +HETATM37292 O HOH B8176 17.423 13.995 -27.679 1.00 0.00 O +HETATM37293 H1 HOH B8176 16.686 14.201 -27.103 1.00 0.00 H +HETATM37294 H2 HOH B8176 18.125 14.576 -27.387 1.00 0.00 H +HETATM37295 O HOH B8177 30.256 39.527 -39.880 1.00 0.00 O +HETATM37296 H1 HOH B8177 29.309 39.414 -39.804 1.00 0.00 H +HETATM37297 H2 HOH B8177 30.610 39.118 -39.090 1.00 0.00 H +HETATM37298 O HOH B8178 29.783 38.283 -34.474 1.00 0.00 O +HETATM37299 H1 HOH B8178 30.615 37.810 -34.459 1.00 0.00 H +HETATM37300 H2 HOH B8178 29.152 37.670 -34.097 1.00 0.00 H +HETATM37301 O HOH B8179 33.258 38.157 -35.559 1.00 0.00 O +HETATM37302 H1 HOH B8179 33.195 37.205 -35.640 1.00 0.00 H +HETATM37303 H2 HOH B8179 33.183 38.322 -34.619 1.00 0.00 H +HETATM37304 O HOH B8180 32.346 33.051 -26.028 1.00 0.00 O +HETATM37305 H1 HOH B8180 32.675 33.344 -26.878 1.00 0.00 H +HETATM37306 H2 HOH B8180 32.069 32.147 -26.176 1.00 0.00 H +HETATM37307 O HOH B8181 34.271 33.231 -41.013 1.00 0.00 O +HETATM37308 H1 HOH B8181 35.175 33.536 -40.945 1.00 0.00 H +HETATM37309 H2 HOH B8181 33.858 33.838 -41.627 1.00 0.00 H +HETATM37310 O HOH B8182 23.730 39.148 -29.296 1.00 0.00 O +HETATM37311 H1 HOH B8182 24.453 39.771 -29.228 1.00 0.00 H +HETATM37312 H2 HOH B8182 24.149 38.317 -29.518 1.00 0.00 H +HETATM37313 O HOH B8183 6.511 25.707 -22.149 1.00 0.00 O +HETATM37314 H1 HOH B8183 6.648 25.461 -21.234 1.00 0.00 H +HETATM37315 H2 HOH B8183 5.671 25.310 -22.381 1.00 0.00 H +HETATM37316 O HOH B8184 35.340 36.849 -24.993 1.00 0.00 O +HETATM37317 H1 HOH B8184 35.179 37.313 -25.815 1.00 0.00 H +HETATM37318 H2 HOH B8184 34.892 37.373 -24.330 1.00 0.00 H +HETATM37319 O HOH B8185 12.762 33.444 -25.628 1.00 0.00 O +HETATM37320 H1 HOH B8185 12.588 34.256 -26.102 1.00 0.00 H +HETATM37321 H2 HOH B8185 13.111 32.848 -26.291 1.00 0.00 H +HETATM37322 O HOH B8186 10.441 30.419 -22.811 1.00 0.00 O +HETATM37323 H1 HOH B8186 10.527 31.347 -22.593 1.00 0.00 H +HETATM37324 H2 HOH B8186 10.515 29.967 -21.971 1.00 0.00 H +HETATM37325 O HOH B8187 30.931 35.824 -31.372 1.00 0.00 O +HETATM37326 H1 HOH B8187 30.680 35.411 -32.198 1.00 0.00 H +HETATM37327 H2 HOH B8187 30.305 36.540 -31.262 1.00 0.00 H +HETATM37328 O HOH B8188 21.089 33.276 -40.109 1.00 0.00 O +HETATM37329 H1 HOH B8188 21.572 33.094 -40.915 1.00 0.00 H +HETATM37330 H2 HOH B8188 20.994 32.421 -39.689 1.00 0.00 H +HETATM37331 O HOH B8189 19.139 37.733 -27.782 1.00 0.00 O +HETATM37332 H1 HOH B8189 20.075 37.664 -27.595 1.00 0.00 H +HETATM37333 H2 HOH B8189 18.892 36.864 -28.098 1.00 0.00 H +HETATM37334 O HOH B8190 30.795 34.973 -41.334 1.00 0.00 O +HETATM37335 H1 HOH B8190 29.884 34.682 -41.318 1.00 0.00 H +HETATM37336 H2 HOH B8190 31.016 35.019 -42.264 1.00 0.00 H +HETATM37337 O HOH B8191 26.782 36.980 -36.597 1.00 0.00 O +HETATM37338 H1 HOH B8191 27.047 36.753 -37.488 1.00 0.00 H +HETATM37339 H2 HOH B8191 27.164 37.844 -36.445 1.00 0.00 H +HETATM37340 O HOH B8192 8.508 37.277 -30.878 1.00 0.00 O +HETATM37341 H1 HOH B8192 7.652 36.852 -30.930 1.00 0.00 H +HETATM37342 H2 HOH B8192 8.896 37.144 -31.742 1.00 0.00 H +HETATM37343 O HOH B8193 34.320 29.015 -39.283 1.00 0.00 O +HETATM37344 H1 HOH B8193 35.188 28.637 -39.428 1.00 0.00 H +HETATM37345 H2 HOH B8193 33.790 28.682 -40.007 1.00 0.00 H +HETATM37346 O HOH B8194 32.948 28.704 -41.603 1.00 0.00 O +HETATM37347 H1 HOH B8194 33.441 28.989 -42.373 1.00 0.00 H +HETATM37348 H2 HOH B8194 32.975 27.748 -41.641 1.00 0.00 H +HETATM37349 O HOH B8195 5.799 35.686 -39.503 1.00 0.00 O +HETATM37350 H1 HOH B8195 6.231 35.144 -40.164 1.00 0.00 H +HETATM37351 H2 HOH B8195 6.472 36.307 -39.225 1.00 0.00 H +HETATM37352 O HOH B8196 27.535 30.079 -34.859 1.00 0.00 O +HETATM37353 H1 HOH B8196 27.420 29.135 -34.756 1.00 0.00 H +HETATM37354 H2 HOH B8196 28.040 30.173 -35.666 1.00 0.00 H +HETATM37355 O HOH B8197 26.449 35.596 -31.599 1.00 0.00 O +HETATM37356 H1 HOH B8197 26.232 35.759 -32.517 1.00 0.00 H +HETATM37357 H2 HOH B8197 26.424 36.460 -31.189 1.00 0.00 H +HETATM37358 O HOH B8198 32.985 10.994 -36.878 1.00 0.00 O +HETATM37359 H1 HOH B8198 33.259 11.477 -37.658 1.00 0.00 H +HETATM37360 H2 HOH B8198 33.642 10.305 -36.779 1.00 0.00 H +HETATM37361 O HOH B8199 24.121 30.707 -31.805 1.00 0.00 O +HETATM37362 H1 HOH B8199 23.918 30.077 -32.496 1.00 0.00 H +HETATM37363 H2 HOH B8199 23.499 31.421 -31.940 1.00 0.00 H +HETATM37364 O HOH B8200 33.221 38.737 -32.707 1.00 0.00 O +HETATM37365 H1 HOH B8200 33.080 39.185 -31.873 1.00 0.00 H +HETATM37366 H2 HOH B8200 34.130 38.441 -32.671 1.00 0.00 H +HETATM37367 O HOH B8201 15.526 38.138 -25.577 1.00 0.00 O +HETATM37368 H1 HOH B8201 16.176 37.437 -25.624 1.00 0.00 H +HETATM37369 H2 HOH B8201 14.689 37.701 -25.735 1.00 0.00 H +HETATM37370 O HOH B8202 6.251 34.899 -23.319 1.00 0.00 O +HETATM37371 H1 HOH B8202 7.179 34.682 -23.232 1.00 0.00 H +HETATM37372 H2 HOH B8202 6.219 35.530 -24.037 1.00 0.00 H +HETATM37373 O HOH B8203 35.133 19.423 -39.206 1.00 0.00 O +HETATM37374 H1 HOH B8203 34.865 19.255 -40.109 1.00 0.00 H +HETATM37375 H2 HOH B8203 35.967 18.963 -39.113 1.00 0.00 H +HETATM37376 O HOH B8204 30.568 38.366 -30.251 1.00 0.00 O +HETATM37377 H1 HOH B8204 31.296 37.880 -29.864 1.00 0.00 H +HETATM37378 H2 HOH B8204 30.978 39.126 -30.663 1.00 0.00 H +HETATM37379 O HOH B8205 31.889 30.390 -26.612 1.00 0.00 O +HETATM37380 H1 HOH B8205 31.588 29.550 -26.958 1.00 0.00 H +HETATM37381 H2 HOH B8205 32.780 30.218 -26.307 1.00 0.00 H +HETATM37382 O HOH B8206 6.549 39.773 -33.197 1.00 0.00 O +HETATM37383 H1 HOH B8206 7.047 39.212 -33.793 1.00 0.00 H +HETATM37384 H2 HOH B8206 5.706 39.897 -33.633 1.00 0.00 H +HETATM37385 O HOH B8207 5.757 10.093 -37.001 1.00 0.00 O +HETATM37386 H1 HOH B8207 5.762 10.021 -37.956 1.00 0.00 H +HETATM37387 H2 HOH B8207 6.302 9.365 -36.703 1.00 0.00 H +HETATM37388 O HOH B8208 25.734 36.128 -34.188 1.00 0.00 O +HETATM37389 H1 HOH B8208 26.011 36.183 -35.102 1.00 0.00 H +HETATM37390 H2 HOH B8208 25.507 37.027 -33.951 1.00 0.00 H +HETATM37391 O HOH B8209 23.431 11.312 -41.130 1.00 0.00 O +HETATM37392 H1 HOH B8209 23.446 11.122 -40.192 1.00 0.00 H +HETATM37393 H2 HOH B8209 23.624 10.472 -41.548 1.00 0.00 H +HETATM37394 O HOH B8210 26.913 31.255 -39.942 1.00 0.00 O +HETATM37395 H1 HOH B8210 27.819 31.416 -39.679 1.00 0.00 H +HETATM37396 H2 HOH B8210 26.557 32.125 -40.119 1.00 0.00 H +HETATM37397 O HOH B8211 30.462 27.949 -27.615 1.00 0.00 O +HETATM37398 H1 HOH B8211 30.746 27.089 -27.307 1.00 0.00 H +HETATM37399 H2 HOH B8211 29.891 28.276 -26.920 1.00 0.00 H +HETATM37400 O HOH B8212 31.568 32.891 -32.971 1.00 0.00 O +HETATM37401 H1 HOH B8212 30.669 32.713 -32.696 1.00 0.00 H +HETATM37402 H2 HOH B8212 31.506 33.693 -33.490 1.00 0.00 H +HETATM37403 O HOH B8213 6.179 32.847 -34.759 1.00 0.00 O +HETATM37404 H1 HOH B8213 5.814 33.252 -35.545 1.00 0.00 H +HETATM37405 H2 HOH B8213 5.485 32.925 -34.104 1.00 0.00 H +HETATM37406 O HOH B8214 24.722 35.070 -25.514 1.00 0.00 O +HETATM37407 H1 HOH B8214 24.473 35.335 -24.629 1.00 0.00 H +HETATM37408 H2 HOH B8214 24.147 34.331 -25.714 1.00 0.00 H +HETATM37409 O HOH B8215 31.707 38.470 -37.818 1.00 0.00 O +HETATM37410 H1 HOH B8215 32.146 38.760 -37.018 1.00 0.00 H +HETATM37411 H2 HOH B8215 32.159 37.661 -38.059 1.00 0.00 H +HETATM37412 O HOH B8216 27.627 37.361 -42.127 1.00 0.00 O +HETATM37413 H1 HOH B8216 28.552 37.426 -42.364 1.00 0.00 H +HETATM37414 H2 HOH B8216 27.356 36.503 -42.454 1.00 0.00 H +HETATM37415 O HOH B8217 23.241 30.559 -39.921 1.00 0.00 O +HETATM37416 H1 HOH B8217 23.043 29.708 -40.313 1.00 0.00 H +HETATM37417 H2 HOH B8217 23.401 31.135 -40.668 1.00 0.00 H +HETATM37418 O HOH B8218 34.331 33.050 -22.836 1.00 0.00 O +HETATM37419 H1 HOH B8218 35.185 33.451 -22.995 1.00 0.00 H +HETATM37420 H2 HOH B8218 33.710 33.620 -23.291 1.00 0.00 H +HETATM37421 O HOH B8219 24.812 32.206 -23.772 1.00 0.00 O +HETATM37422 H1 HOH B8219 24.504 31.866 -22.932 1.00 0.00 H +HETATM37423 H2 HOH B8219 24.024 32.261 -24.312 1.00 0.00 H +HETATM37424 O HOH B8220 34.961 29.921 -33.534 1.00 0.00 O +HETATM37425 H1 HOH B8220 35.767 30.322 -33.860 1.00 0.00 H +HETATM37426 H2 HOH B8220 34.341 30.009 -34.258 1.00 0.00 H +HETATM37427 O HOH B8221 34.728 36.246 -17.159 1.00 0.00 O +HETATM37428 H1 HOH B8221 34.152 36.300 -16.397 1.00 0.00 H +HETATM37429 H2 HOH B8221 34.220 35.761 -17.810 1.00 0.00 H +HETATM37430 O HOH B8222 33.057 34.443 -18.581 1.00 0.00 O +HETATM37431 H1 HOH B8222 32.242 34.355 -19.074 1.00 0.00 H +HETATM37432 H2 HOH B8222 32.996 33.777 -17.896 1.00 0.00 H +HETATM37433 O HOH B8223 35.534 37.847 -21.279 1.00 0.00 O +HETATM37434 H1 HOH B8223 35.004 38.196 -20.562 1.00 0.00 H +HETATM37435 H2 HOH B8223 35.670 36.927 -21.052 1.00 0.00 H +HETATM37436 O HOH B8224 9.424 12.454 -41.609 1.00 0.00 O +HETATM37437 H1 HOH B8224 8.787 12.912 -42.158 1.00 0.00 H +HETATM37438 H2 HOH B8224 8.897 11.868 -41.067 1.00 0.00 H +HETATM37439 O HOH B8225 34.706 31.824 -16.651 1.00 0.00 O +HETATM37440 H1 HOH B8225 35.421 31.320 -16.262 1.00 0.00 H +HETATM37441 H2 HOH B8225 35.097 32.242 -17.418 1.00 0.00 H +HETATM37442 O HOH B8226 34.648 38.627 -18.812 1.00 0.00 O +HETATM37443 H1 HOH B8226 35.490 38.978 -18.520 1.00 0.00 H +HETATM37444 H2 HOH B8226 34.474 37.896 -18.219 1.00 0.00 H +HETATM37445 O HOH B8227 31.786 36.218 -39.236 1.00 0.00 O +HETATM37446 H1 HOH B8227 31.295 37.027 -39.093 1.00 0.00 H +HETATM37447 H2 HOH B8227 31.438 35.869 -40.056 1.00 0.00 H +HETATM37448 O HOH B8228 8.801 39.512 -19.280 1.00 0.00 O +HETATM37449 H1 HOH B8228 8.523 39.314 -20.174 1.00 0.00 H +HETATM37450 H2 HOH B8228 9.237 40.362 -19.346 1.00 0.00 H +HETATM37451 O HOH B8229 8.332 30.975 -42.610 1.00 0.00 O +HETATM37452 H1 HOH B8229 7.491 31.433 -42.601 1.00 0.00 H +HETATM37453 H2 HOH B8229 8.518 30.835 -43.539 1.00 0.00 H +HETATM37454 O HOH B8230 24.202 36.387 -23.166 1.00 0.00 O +HETATM37455 H1 HOH B8230 25.025 36.820 -22.940 1.00 0.00 H +HETATM37456 H2 HOH B8230 23.563 36.752 -22.555 1.00 0.00 H +HETATM37457 O HOH B8231 29.221 30.260 -37.042 1.00 0.00 O +HETATM37458 H1 HOH B8231 30.083 29.861 -36.923 1.00 0.00 H +HETATM37459 H2 HOH B8231 29.252 30.644 -37.918 1.00 0.00 H +HETATM37460 O HOH B8232 26.647 31.770 -25.799 1.00 0.00 O +HETATM37461 H1 HOH B8232 26.269 31.875 -24.925 1.00 0.00 H +HETATM37462 H2 HOH B8232 27.085 32.603 -25.973 1.00 0.00 H +HETATM37463 O HOH B8233 10.667 30.074 -19.827 1.00 0.00 O +HETATM37464 H1 HOH B8233 11.061 30.620 -19.147 1.00 0.00 H +HETATM37465 H2 HOH B8233 9.861 29.742 -19.431 1.00 0.00 H +HETATM37466 O HOH B8234 27.944 10.417 -43.125 1.00 0.00 O +HETATM37467 H1 HOH B8234 28.477 10.140 -42.380 1.00 0.00 H +HETATM37468 H2 HOH B8234 28.580 10.631 -43.808 1.00 0.00 H +HETATM37469 O HOH B8235 7.692 12.256 -23.505 1.00 0.00 O +HETATM37470 H1 HOH B8235 7.664 12.915 -24.199 1.00 0.00 H +HETATM37471 H2 HOH B8235 7.020 11.620 -23.750 1.00 0.00 H +HETATM37472 O HOH B8236 21.656 39.074 -24.555 1.00 0.00 O +HETATM37473 H1 HOH B8236 20.719 38.987 -24.732 1.00 0.00 H +HETATM37474 H2 HOH B8236 21.764 38.739 -23.665 1.00 0.00 H +HETATM37475 O HOH B8237 6.497 16.031 -42.240 1.00 0.00 O +HETATM37476 H1 HOH B8237 6.826 16.485 -43.016 1.00 0.00 H +HETATM37477 H2 HOH B8237 7.241 16.012 -41.639 1.00 0.00 H +HETATM37478 O HOH B8238 15.629 36.047 -21.176 1.00 0.00 O +HETATM37479 H1 HOH B8238 16.456 35.576 -21.071 1.00 0.00 H +HETATM37480 H2 HOH B8238 15.889 36.959 -21.312 1.00 0.00 H +HETATM37481 O HOH B8239 18.742 39.061 -25.041 1.00 0.00 O +HETATM37482 H1 HOH B8239 19.049 38.472 -25.730 1.00 0.00 H +HETATM37483 H2 HOH B8239 17.973 39.489 -25.417 1.00 0.00 H +HETATM37484 O HOH B8240 26.916 15.077 16.786 1.00 0.00 O +HETATM37485 H1 HOH B8240 26.169 14.768 17.299 1.00 0.00 H +HETATM37486 H2 HOH B8240 26.548 15.740 16.202 1.00 0.00 H +HETATM37487 O HOH B8241 26.753 10.963 8.590 1.00 0.00 O +HETATM37488 H1 HOH B8241 26.593 10.114 8.178 1.00 0.00 H +HETATM37489 H2 HOH B8241 27.263 11.452 7.944 1.00 0.00 H +HETATM37490 O HOH B8242 24.060 14.671 11.901 1.00 0.00 O +HETATM37491 H1 HOH B8242 23.743 14.328 12.736 1.00 0.00 H +HETATM37492 H2 HOH B8242 24.000 13.930 11.298 1.00 0.00 H +HETATM37493 O HOH B8243 15.283 33.817 17.041 1.00 0.00 O +HETATM37494 H1 HOH B8243 14.676 34.408 16.596 1.00 0.00 H +HETATM37495 H2 HOH B8243 16.151 34.161 16.830 1.00 0.00 H +HETATM37496 O HOH B8244 10.060 38.600 13.089 1.00 0.00 O +HETATM37497 H1 HOH B8244 10.526 37.923 12.598 1.00 0.00 H +HETATM37498 H2 HOH B8244 9.412 38.941 12.472 1.00 0.00 H +HETATM37499 O HOH B8245 22.606 24.195 15.240 1.00 0.00 O +HETATM37500 H1 HOH B8245 23.448 23.797 15.461 1.00 0.00 H +HETATM37501 H2 HOH B8245 22.769 24.660 14.419 1.00 0.00 H +HETATM37502 O HOH B8246 16.038 35.698 13.650 1.00 0.00 O +HETATM37503 H1 HOH B8246 16.030 36.097 12.780 1.00 0.00 H +HETATM37504 H2 HOH B8246 15.244 36.027 14.072 1.00 0.00 H +HETATM37505 O HOH B8247 18.775 22.133 13.913 1.00 0.00 O +HETATM37506 H1 HOH B8247 19.202 21.861 13.100 1.00 0.00 H +HETATM37507 H2 HOH B8247 19.490 22.218 14.543 1.00 0.00 H +HETATM37508 O HOH B8248 21.199 14.316 10.063 1.00 0.00 O +HETATM37509 H1 HOH B8248 21.751 14.957 9.615 1.00 0.00 H +HETATM37510 H2 HOH B8248 20.895 13.733 9.368 1.00 0.00 H +HETATM37511 O HOH B8249 17.570 14.745 5.286 1.00 0.00 O +HETATM37512 H1 HOH B8249 18.439 15.131 5.179 1.00 0.00 H +HETATM37513 H2 HOH B8249 17.394 14.806 6.225 1.00 0.00 H +HETATM37514 O HOH B8250 29.307 29.065 12.478 1.00 0.00 O +HETATM37515 H1 HOH B8250 28.573 28.760 13.010 1.00 0.00 H +HETATM37516 H2 HOH B8250 29.703 29.767 12.995 1.00 0.00 H +HETATM37517 O HOH B8251 23.879 20.627 14.452 1.00 0.00 O +HETATM37518 H1 HOH B8251 23.568 20.687 13.549 1.00 0.00 H +HETATM37519 H2 HOH B8251 24.827 20.741 14.388 1.00 0.00 H +HETATM37520 O HOH B8252 30.573 20.523 9.289 1.00 0.00 O +HETATM37521 H1 HOH B8252 30.034 19.954 9.838 1.00 0.00 H +HETATM37522 H2 HOH B8252 29.976 21.213 8.998 1.00 0.00 H +HETATM37523 O HOH B8253 19.620 19.833 15.951 1.00 0.00 O +HETATM37524 H1 HOH B8253 20.347 19.273 16.223 1.00 0.00 H +HETATM37525 H2 HOH B8253 19.982 20.368 15.244 1.00 0.00 H +HETATM37526 O HOH B8254 20.635 16.931 14.903 1.00 0.00 O +HETATM37527 H1 HOH B8254 20.860 16.856 15.830 1.00 0.00 H +HETATM37528 H2 HOH B8254 19.778 16.511 14.829 1.00 0.00 H +HETATM37529 O HOH B8255 21.339 21.877 14.880 1.00 0.00 O +HETATM37530 H1 HOH B8255 22.176 21.417 14.953 1.00 0.00 H +HETATM37531 H2 HOH B8255 21.541 22.781 15.122 1.00 0.00 H +HETATM37532 O HOH B8256 20.369 28.188 15.697 1.00 0.00 O +HETATM37533 H1 HOH B8256 20.652 29.063 15.428 1.00 0.00 H +HETATM37534 H2 HOH B8256 20.889 27.997 16.477 1.00 0.00 H +HETATM37535 O HOH B8257 24.434 28.459 16.397 1.00 0.00 O +HETATM37536 H1 HOH B8257 24.802 27.577 16.346 1.00 0.00 H +HETATM37537 H2 HOH B8257 25.126 29.028 16.060 1.00 0.00 H +HETATM37538 O HOH B8258 23.450 20.485 11.569 1.00 0.00 O +HETATM37539 H1 HOH B8258 22.679 20.022 11.241 1.00 0.00 H +HETATM37540 H2 HOH B8258 24.187 20.069 11.123 1.00 0.00 H +HETATM37541 O HOH B8259 21.327 23.460 8.364 1.00 0.00 O +HETATM37542 H1 HOH B8259 20.557 24.026 8.308 1.00 0.00 H +HETATM37543 H2 HOH B8259 21.373 23.208 9.286 1.00 0.00 H +HETATM37544 O HOH B8260 21.827 22.598 11.182 1.00 0.00 O +HETATM37545 H1 HOH B8260 22.580 22.195 11.614 1.00 0.00 H +HETATM37546 H2 HOH B8260 21.136 21.937 11.238 1.00 0.00 H +HETATM37547 O HOH B8261 25.936 22.496 8.375 1.00 0.00 O +HETATM37548 H1 HOH B8261 25.194 22.521 8.978 1.00 0.00 H +HETATM37549 H2 HOH B8261 25.662 23.037 7.634 1.00 0.00 H +HETATM37550 O HOH B8262 13.508 35.842 10.566 1.00 0.00 O +HETATM37551 H1 HOH B8262 14.157 36.044 9.892 1.00 0.00 H +HETATM37552 H2 HOH B8262 12.701 35.675 10.079 1.00 0.00 H +HETATM37553 O HOH B8263 24.045 24.585 7.581 1.00 0.00 O +HETATM37554 H1 HOH B8263 24.468 25.006 8.330 1.00 0.00 H +HETATM37555 H2 HOH B8263 23.153 24.406 7.879 1.00 0.00 H +HETATM37556 O HOH B8264 20.604 24.979 10.810 1.00 0.00 O +HETATM37557 H1 HOH B8264 21.259 25.533 10.385 1.00 0.00 H +HETATM37558 H2 HOH B8264 21.115 24.312 11.268 1.00 0.00 H +HETATM37559 O HOH B8265 27.702 19.201 16.339 1.00 0.00 O +HETATM37560 H1 HOH B8265 28.588 18.841 16.286 1.00 0.00 H +HETATM37561 H2 HOH B8265 27.128 18.446 16.214 1.00 0.00 H +HETATM37562 O HOH B8266 21.524 29.221 11.721 1.00 0.00 O +HETATM37563 H1 HOH B8266 21.216 28.652 12.426 1.00 0.00 H +HETATM37564 H2 HOH B8266 22.478 29.204 11.798 1.00 0.00 H +HETATM37565 O HOH B8267 20.308 39.053 13.556 1.00 0.00 O +HETATM37566 H1 HOH B8267 21.001 39.586 13.165 1.00 0.00 H +HETATM37567 H2 HOH B8267 19.966 39.591 14.270 1.00 0.00 H +HETATM37568 O HOH B8268 14.778 39.503 9.359 1.00 0.00 O +HETATM37569 H1 HOH B8268 15.563 40.048 9.409 1.00 0.00 H +HETATM37570 H2 HOH B8268 14.796 39.136 8.475 1.00 0.00 H +HETATM37571 O HOH B8269 15.918 26.736 13.091 1.00 0.00 O +HETATM37572 H1 HOH B8269 16.241 26.198 12.367 1.00 0.00 H +HETATM37573 H2 HOH B8269 16.163 27.630 12.853 1.00 0.00 H +HETATM37574 O HOH B8270 21.185 35.364 13.141 1.00 0.00 O +HETATM37575 H1 HOH B8270 20.450 34.811 12.877 1.00 0.00 H +HETATM37576 H2 HOH B8270 21.718 35.448 12.350 1.00 0.00 H +HETATM37577 O HOH B8271 19.939 20.634 11.855 1.00 0.00 O +HETATM37578 H1 HOH B8271 19.101 20.500 11.413 1.00 0.00 H +HETATM37579 H2 HOH B8271 20.238 19.752 12.075 1.00 0.00 H +HETATM37580 O HOH B8272 15.174 24.659 14.846 1.00 0.00 O +HETATM37581 H1 HOH B8272 15.597 25.424 14.455 1.00 0.00 H +HETATM37582 H2 HOH B8272 14.688 25.009 15.593 1.00 0.00 H +HETATM37583 O HOH B8273 8.667 37.770 15.425 1.00 0.00 O +HETATM37584 H1 HOH B8273 8.894 37.576 14.515 1.00 0.00 H +HETATM37585 H2 HOH B8273 8.533 38.717 15.442 1.00 0.00 H +HETATM37586 O HOH B8274 14.451 29.093 15.728 1.00 0.00 O +HETATM37587 H1 HOH B8274 14.688 28.579 16.500 1.00 0.00 H +HETATM37588 H2 HOH B8274 13.856 29.765 16.060 1.00 0.00 H +HETATM37589 O HOH B8275 34.562 9.719 14.223 1.00 0.00 O +HETATM37590 H1 HOH B8275 34.932 10.463 14.698 1.00 0.00 H +HETATM37591 H2 HOH B8275 35.087 9.658 13.425 1.00 0.00 H +HETATM37592 O HOH B8276 24.455 13.345 9.205 1.00 0.00 O +HETATM37593 H1 HOH B8276 24.487 12.431 9.489 1.00 0.00 H +HETATM37594 H2 HOH B8276 24.965 13.362 8.395 1.00 0.00 H +HETATM37595 O HOH B8277 20.286 11.458 11.183 1.00 0.00 O +HETATM37596 H1 HOH B8277 20.927 11.365 11.888 1.00 0.00 H +HETATM37597 H2 HOH B8277 19.519 11.844 11.606 1.00 0.00 H +HETATM37598 O HOH B8278 20.879 18.093 12.188 1.00 0.00 O +HETATM37599 H1 HOH B8278 20.165 17.460 12.259 1.00 0.00 H +HETATM37600 H2 HOH B8278 21.350 18.018 13.018 1.00 0.00 H +HETATM37601 O HOH B8279 27.170 12.093 11.161 1.00 0.00 O +HETATM37602 H1 HOH B8279 26.823 11.930 10.284 1.00 0.00 H +HETATM37603 H2 HOH B8279 27.071 11.258 11.618 1.00 0.00 H +HETATM37604 O HOH B8280 27.921 27.625 10.663 1.00 0.00 O +HETATM37605 H1 HOH B8280 27.811 26.840 11.200 1.00 0.00 H +HETATM37606 H2 HOH B8280 28.344 28.256 11.244 1.00 0.00 H +HETATM37607 O HOH B8281 15.271 37.641 11.827 1.00 0.00 O +HETATM37608 H1 HOH B8281 15.085 37.391 10.922 1.00 0.00 H +HETATM37609 H2 HOH B8281 16.018 38.236 11.763 1.00 0.00 H +HETATM37610 O HOH B8282 16.974 23.008 15.739 1.00 0.00 O +HETATM37611 H1 HOH B8282 16.334 23.555 15.284 1.00 0.00 H +HETATM37612 H2 HOH B8282 17.532 22.661 15.043 1.00 0.00 H +HETATM37613 O HOH B8283 22.591 26.428 9.485 1.00 0.00 O +HETATM37614 H1 HOH B8283 22.435 27.351 9.686 1.00 0.00 H +HETATM37615 H2 HOH B8283 23.491 26.402 9.161 1.00 0.00 H +HETATM37616 O HOH B8284 21.539 37.459 7.785 1.00 0.00 O +HETATM37617 H1 HOH B8284 21.089 36.761 7.309 1.00 0.00 H +HETATM37618 H2 HOH B8284 20.926 37.713 8.474 1.00 0.00 H +HETATM37619 O HOH B8285 21.186 14.003 12.970 1.00 0.00 O +HETATM37620 H1 HOH B8285 20.491 14.661 12.981 1.00 0.00 H +HETATM37621 H2 HOH B8285 21.419 13.915 12.046 1.00 0.00 H +HETATM37622 O HOH B8286 24.057 39.210 15.184 1.00 0.00 O +HETATM37623 H1 HOH B8286 23.571 38.392 15.081 1.00 0.00 H +HETATM37624 H2 HOH B8286 24.358 39.198 16.093 1.00 0.00 H +HETATM37625 O HOH B8287 8.955 34.419 6.223 1.00 0.00 O +HETATM37626 H1 HOH B8287 9.834 34.043 6.178 1.00 0.00 H +HETATM37627 H2 HOH B8287 9.045 35.287 5.830 1.00 0.00 H +HETATM37628 O HOH B8288 23.236 31.286 8.305 1.00 0.00 O +HETATM37629 H1 HOH B8288 22.741 32.013 8.683 1.00 0.00 H +HETATM37630 H2 HOH B8288 22.833 30.502 8.678 1.00 0.00 H +HETATM37631 O HOH B8289 18.471 34.787 8.758 1.00 0.00 O +HETATM37632 H1 HOH B8289 18.116 34.068 8.235 1.00 0.00 H +HETATM37633 H2 HOH B8289 18.955 35.323 8.130 1.00 0.00 H +HETATM37634 O HOH B8290 35.637 31.756 16.711 1.00 0.00 O +HETATM37635 H1 HOH B8290 34.942 31.834 17.365 1.00 0.00 H +HETATM37636 H2 HOH B8290 35.572 30.855 16.397 1.00 0.00 H +HETATM37637 O HOH B8291 11.480 37.202 16.794 1.00 0.00 O +HETATM37638 H1 HOH B8291 10.884 37.365 16.062 1.00 0.00 H +HETATM37639 H2 HOH B8291 10.990 36.623 17.378 1.00 0.00 H +HETATM37640 O HOH B8292 22.065 28.881 8.098 1.00 0.00 O +HETATM37641 H1 HOH B8292 22.132 28.170 7.461 1.00 0.00 H +HETATM37642 H2 HOH B8292 21.322 29.404 7.797 1.00 0.00 H +HETATM37643 O HOH B8293 33.805 12.236 7.006 1.00 0.00 O +HETATM37644 H1 HOH B8293 33.003 12.023 7.484 1.00 0.00 H +HETATM37645 H2 HOH B8293 34.057 13.100 7.331 1.00 0.00 H +HETATM37646 O HOH B8294 16.937 29.034 12.195 1.00 0.00 O +HETATM37647 H1 HOH B8294 17.668 29.145 11.587 1.00 0.00 H +HETATM37648 H2 HOH B8294 17.108 29.666 12.893 1.00 0.00 H +HETATM37649 O HOH B8295 18.112 35.834 16.089 1.00 0.00 O +HETATM37650 H1 HOH B8295 17.787 35.790 16.988 1.00 0.00 H +HETATM37651 H2 HOH B8295 17.329 35.976 15.557 1.00 0.00 H +HETATM37652 O HOH B8296 13.869 29.539 12.118 1.00 0.00 O +HETATM37653 H1 HOH B8296 13.676 28.999 12.885 1.00 0.00 H +HETATM37654 H2 HOH B8296 14.824 29.538 12.058 1.00 0.00 H +HETATM37655 O HOH B8297 17.072 25.678 10.799 1.00 0.00 O +HETATM37656 H1 HOH B8297 17.716 26.203 10.323 1.00 0.00 H +HETATM37657 H2 HOH B8297 16.414 25.452 10.142 1.00 0.00 H +HETATM37658 O HOH B8298 15.398 32.415 13.535 1.00 0.00 O +HETATM37659 H1 HOH B8298 14.911 32.453 12.711 1.00 0.00 H +HETATM37660 H2 HOH B8298 15.361 33.308 13.877 1.00 0.00 H +HETATM37661 O HOH B8299 23.016 32.178 14.281 1.00 0.00 O +HETATM37662 H1 HOH B8299 23.267 32.687 15.052 1.00 0.00 H +HETATM37663 H2 HOH B8299 23.749 32.285 13.674 1.00 0.00 H +HETATM37664 O HOH B8300 12.823 32.289 14.968 1.00 0.00 O +HETATM37665 H1 HOH B8300 12.236 32.179 14.220 1.00 0.00 H +HETATM37666 H2 HOH B8300 13.702 32.214 14.595 1.00 0.00 H +HETATM37667 O HOH B8301 20.968 30.667 14.989 1.00 0.00 O +HETATM37668 H1 HOH B8301 20.336 31.343 14.747 1.00 0.00 H +HETATM37669 H2 HOH B8301 21.808 30.998 14.669 1.00 0.00 H +HETATM37670 O HOH B8302 25.532 10.105 13.170 1.00 0.00 O +HETATM37671 H1 HOH B8302 24.935 9.867 13.879 1.00 0.00 H +HETATM37672 H2 HOH B8302 25.924 10.931 13.453 1.00 0.00 H +HETATM37673 O HOH B8303 18.244 31.863 11.382 1.00 0.00 O +HETATM37674 H1 HOH B8303 18.341 31.584 12.293 1.00 0.00 H +HETATM37675 H2 HOH B8303 18.768 31.237 10.882 1.00 0.00 H +HETATM37676 O HOH B8304 21.884 33.263 9.313 1.00 0.00 O +HETATM37677 H1 HOH B8304 21.533 33.367 8.429 1.00 0.00 H +HETATM37678 H2 HOH B8304 21.124 33.370 9.887 1.00 0.00 H +HETATM37679 O HOH B8305 19.770 33.973 10.939 1.00 0.00 O +HETATM37680 H1 HOH B8305 19.259 33.192 11.149 1.00 0.00 H +HETATM37681 H2 HOH B8305 19.210 34.474 10.346 1.00 0.00 H +HETATM37682 O HOH B8306 19.166 26.811 9.201 1.00 0.00 O +HETATM37683 H1 HOH B8306 19.729 26.201 9.678 1.00 0.00 H +HETATM37684 H2 HOH B8306 19.057 26.412 8.338 1.00 0.00 H +HETATM37685 O HOH B8307 19.111 29.294 10.379 1.00 0.00 O +HETATM37686 H1 HOH B8307 19.230 28.485 9.881 1.00 0.00 H +HETATM37687 H2 HOH B8307 19.824 29.291 11.017 1.00 0.00 H +HETATM37688 O HOH B8308 9.548 33.547 14.759 1.00 0.00 O +HETATM37689 H1 HOH B8308 9.403 32.611 14.619 1.00 0.00 H +HETATM37690 H2 HOH B8308 10.235 33.587 15.424 1.00 0.00 H +HETATM37691 O HOH B8309 20.326 35.598 6.498 1.00 0.00 O +HETATM37692 H1 HOH B8309 20.456 35.608 5.549 1.00 0.00 H +HETATM37693 H2 HOH B8309 20.265 34.670 6.722 1.00 0.00 H +HETATM37694 O HOH B8310 17.286 39.302 11.978 1.00 0.00 O +HETATM37695 H1 HOH B8310 17.148 40.090 12.504 1.00 0.00 H +HETATM37696 H2 HOH B8310 18.222 39.119 12.061 1.00 0.00 H +HETATM37697 O HOH B8311 9.198 30.787 14.786 1.00 0.00 O +HETATM37698 H1 HOH B8311 8.324 30.674 14.413 1.00 0.00 H +HETATM37699 H2 HOH B8311 9.792 30.475 14.105 1.00 0.00 H +HETATM37700 O HOH B8312 30.149 26.815 9.244 1.00 0.00 O +HETATM37701 H1 HOH B8312 30.749 26.121 9.517 1.00 0.00 H +HETATM37702 H2 HOH B8312 29.321 26.601 9.673 1.00 0.00 H +HETATM37703 O HOH B8313 17.326 29.893 16.628 1.00 0.00 O +HETATM37704 H1 HOH B8313 16.438 29.713 16.319 1.00 0.00 H +HETATM37705 H2 HOH B8313 17.637 29.055 16.968 1.00 0.00 H +HETATM37706 O HOH B8314 13.429 27.421 13.821 1.00 0.00 O +HETATM37707 H1 HOH B8314 13.579 27.907 14.632 1.00 0.00 H +HETATM37708 H2 HOH B8314 14.299 27.127 13.552 1.00 0.00 H +HETATM37709 O HOH B8315 20.322 37.415 16.309 1.00 0.00 O +HETATM37710 H1 HOH B8315 19.424 37.175 16.536 1.00 0.00 H +HETATM37711 H2 HOH B8315 20.231 38.007 15.562 1.00 0.00 H +HETATM37712 O HOH B8316 20.230 38.618 10.365 1.00 0.00 O +HETATM37713 H1 HOH B8316 20.777 38.177 11.016 1.00 0.00 H +HETATM37714 H2 HOH B8316 20.277 39.544 10.600 1.00 0.00 H +HETATM37715 O HOH B8317 13.640 35.427 15.964 1.00 0.00 O +HETATM37716 H1 HOH B8317 12.975 35.812 16.535 1.00 0.00 H +HETATM37717 H2 HOH B8317 13.197 35.310 15.124 1.00 0.00 H +HETATM37718 O HOH B8318 22.864 35.654 11.085 1.00 0.00 O +HETATM37719 H1 HOH B8318 23.620 35.571 10.504 1.00 0.00 H +HETATM37720 H2 HOH B8318 22.272 34.954 10.810 1.00 0.00 H +HETATM37721 O HOH B8319 16.966 38.766 14.753 1.00 0.00 O +HETATM37722 H1 HOH B8319 16.016 38.760 14.635 1.00 0.00 H +HETATM37723 H2 HOH B8319 17.319 38.611 13.877 1.00 0.00 H +HETATM37724 O HOH B8320 17.789 30.908 14.027 1.00 0.00 O +HETATM37725 H1 HOH B8320 16.982 31.403 13.883 1.00 0.00 H +HETATM37726 H2 HOH B8320 18.067 31.154 14.909 1.00 0.00 H +HETATM37727 O HOH B8321 7.538 35.857 13.293 1.00 0.00 O +HETATM37728 H1 HOH B8321 6.658 36.195 13.131 1.00 0.00 H +HETATM37729 H2 HOH B8321 7.438 35.281 14.051 1.00 0.00 H +HETATM37730 O HOH B8322 17.735 38.151 9.007 1.00 0.00 O +HETATM37731 H1 HOH B8322 18.491 38.162 9.594 1.00 0.00 H +HETATM37732 H2 HOH B8322 17.542 39.075 8.847 1.00 0.00 H +HETATM37733 O HOH B8323 12.533 39.473 11.257 1.00 0.00 O +HETATM37734 H1 HOH B8323 13.033 38.939 11.874 1.00 0.00 H +HETATM37735 H2 HOH B8323 13.165 39.714 10.580 1.00 0.00 H +HETATM37736 O HOH B8324 20.163 13.171 15.592 1.00 0.00 O +HETATM37737 H1 HOH B8324 19.800 12.302 15.416 1.00 0.00 H +HETATM37738 H2 HOH B8324 20.682 13.375 14.814 1.00 0.00 H +HETATM37739 O HOH B8325 22.730 25.539 12.762 1.00 0.00 O +HETATM37740 H1 HOH B8325 23.403 26.219 12.720 1.00 0.00 H +HETATM37741 H2 HOH B8325 21.922 26.013 12.957 1.00 0.00 H +HETATM37742 O HOH B8326 20.760 27.075 13.251 1.00 0.00 O +HETATM37743 H1 HOH B8326 20.869 27.506 14.099 1.00 0.00 H +HETATM37744 H2 HOH B8326 20.173 26.341 13.429 1.00 0.00 H +HETATM37745 O HOH B8327 12.907 36.225 13.150 1.00 0.00 O +HETATM37746 H1 HOH B8327 11.982 36.099 12.937 1.00 0.00 H +HETATM37747 H2 HOH B8327 13.348 36.240 12.301 1.00 0.00 H +HETATM37748 O HOH B8328 30.722 12.827 12.259 1.00 0.00 O +HETATM37749 H1 HOH B8328 30.388 12.508 11.421 1.00 0.00 H +HETATM37750 H2 HOH B8328 31.265 12.111 12.589 1.00 0.00 H +HETATM37751 O HOH B8329 14.051 38.401 14.652 1.00 0.00 O +HETATM37752 H1 HOH B8329 13.725 37.817 13.967 1.00 0.00 H +HETATM37753 H2 HOH B8329 13.649 38.074 15.457 1.00 0.00 H +HETATM37754 O HOH B8330 18.750 25.049 13.214 1.00 0.00 O +HETATM37755 H1 HOH B8330 18.628 24.100 13.191 1.00 0.00 H +HETATM37756 H2 HOH B8330 18.831 25.302 12.294 1.00 0.00 H +HETATM37757 O HOH B8331 28.453 31.660 16.757 1.00 0.00 O +HETATM37758 H1 HOH B8331 28.738 30.975 17.363 1.00 0.00 H +HETATM37759 H2 HOH B8331 29.026 31.560 15.997 1.00 0.00 H +HETATM37760 O HOH B8332 25.162 27.054 13.501 1.00 0.00 O +HETATM37761 H1 HOH B8332 25.920 26.687 13.046 1.00 0.00 H +HETATM37762 H2 HOH B8332 25.166 26.626 14.357 1.00 0.00 H +HETATM37763 O HOH B8333 23.645 16.821 14.074 1.00 0.00 O +HETATM37764 H1 HOH B8333 22.954 16.375 14.563 1.00 0.00 H +HETATM37765 H2 HOH B8333 23.728 16.319 13.263 1.00 0.00 H +HETATM37766 O HOH B8334 25.524 17.597 16.089 1.00 0.00 O +HETATM37767 H1 HOH B8334 25.084 17.332 15.281 1.00 0.00 H +HETATM37768 H2 HOH B8334 24.902 17.383 16.783 1.00 0.00 H +HETATM37769 O HOH B8335 29.812 14.244 16.130 1.00 0.00 O +HETATM37770 H1 HOH B8335 29.548 14.836 15.426 1.00 0.00 H +HETATM37771 H2 HOH B8335 29.063 14.232 16.727 1.00 0.00 H +HETATM37772 O HOH B8336 32.649 10.429 10.211 1.00 0.00 O +HETATM37773 H1 HOH B8336 31.740 10.187 10.032 1.00 0.00 H +HETATM37774 H2 HOH B8336 33.087 9.598 10.395 1.00 0.00 H +HETATM37775 O HOH B8337 26.607 21.165 14.959 1.00 0.00 O +HETATM37776 H1 HOH B8337 27.113 20.553 15.493 1.00 0.00 H +HETATM37777 H2 HOH B8337 27.100 21.234 14.141 1.00 0.00 H +HETATM37778 O HOH B8338 33.302 17.044 15.348 1.00 0.00 O +HETATM37779 H1 HOH B8338 33.821 17.818 15.128 1.00 0.00 H +HETATM37780 H2 HOH B8338 33.142 16.614 14.508 1.00 0.00 H +HETATM37781 O HOH B8339 22.674 19.591 16.950 1.00 0.00 O +HETATM37782 H1 HOH B8339 22.561 20.528 17.105 1.00 0.00 H +HETATM37783 H2 HOH B8339 22.988 19.533 16.047 1.00 0.00 H +HETATM37784 O HOH B8340 31.563 30.913 15.791 1.00 0.00 O +HETATM37785 H1 HOH B8340 31.058 30.832 14.983 1.00 0.00 H +HETATM37786 H2 HOH B8340 32.065 31.721 15.681 1.00 0.00 H +HETATM37787 O HOH B8341 28.475 24.198 16.141 1.00 0.00 O +HETATM37788 H1 HOH B8341 28.701 25.108 16.336 1.00 0.00 H +HETATM37789 H2 HOH B8341 27.968 24.246 15.331 1.00 0.00 H +HETATM37790 O HOH B8342 29.767 18.785 11.231 1.00 0.00 O +HETATM37791 H1 HOH B8342 29.091 18.244 10.824 1.00 0.00 H +HETATM37792 H2 HOH B8342 30.549 18.233 11.231 1.00 0.00 H +HETATM37793 O HOH B8343 28.320 21.184 13.007 1.00 0.00 O +HETATM37794 H1 HOH B8343 28.392 20.370 12.508 1.00 0.00 H +HETATM37795 H2 HOH B8343 29.212 21.362 13.306 1.00 0.00 H +HETATM37796 O HOH B8344 24.182 28.740 11.537 1.00 0.00 O +HETATM37797 H1 HOH B8344 24.422 28.114 12.221 1.00 0.00 H +HETATM37798 H2 HOH B8344 24.981 29.242 11.380 1.00 0.00 H +HETATM37799 O HOH B8345 28.721 14.395 13.472 1.00 0.00 O +HETATM37800 H1 HOH B8345 29.421 13.967 12.980 1.00 0.00 H +HETATM37801 H2 HOH B8345 28.084 14.655 12.807 1.00 0.00 H +HETATM37802 O HOH B8346 19.334 10.622 15.649 1.00 0.00 O +HETATM37803 H1 HOH B8346 18.437 10.489 15.954 1.00 0.00 H +HETATM37804 H2 HOH B8346 19.873 10.506 16.432 1.00 0.00 H +HETATM37805 O HOH B8347 25.180 23.269 16.175 1.00 0.00 O +HETATM37806 H1 HOH B8347 25.249 22.747 16.975 1.00 0.00 H +HETATM37807 H2 HOH B8347 25.567 22.718 15.495 1.00 0.00 H +HETATM37808 O HOH B8348 29.442 26.603 16.569 1.00 0.00 O +HETATM37809 H1 HOH B8348 29.405 27.196 17.319 1.00 0.00 H +HETATM37810 H2 HOH B8348 30.283 26.793 16.153 1.00 0.00 H +HETATM37811 O HOH B8349 27.048 23.021 11.109 1.00 0.00 O +HETATM37812 H1 HOH B8349 27.249 22.155 11.465 1.00 0.00 H +HETATM37813 H2 HOH B8349 26.907 22.870 10.175 1.00 0.00 H +HETATM37814 O HOH B8350 30.012 26.265 13.375 1.00 0.00 O +HETATM37815 H1 HOH B8350 30.127 27.151 13.033 1.00 0.00 H +HETATM37816 H2 HOH B8350 29.666 26.392 14.259 1.00 0.00 H +HETATM37817 O HOH B8351 33.747 22.890 10.839 1.00 0.00 O +HETATM37818 H1 HOH B8351 34.390 22.490 11.426 1.00 0.00 H +HETATM37819 H2 HOH B8351 33.081 23.251 11.424 1.00 0.00 H +HETATM37820 O HOH B8352 29.741 11.549 14.970 1.00 0.00 O +HETATM37821 H1 HOH B8352 30.409 11.244 14.356 1.00 0.00 H +HETATM37822 H2 HOH B8352 30.034 12.423 15.228 1.00 0.00 H +HETATM37823 O HOH B8353 26.822 14.814 11.263 1.00 0.00 O +HETATM37824 H1 HOH B8353 25.978 15.078 11.628 1.00 0.00 H +HETATM37825 H2 HOH B8353 26.884 13.878 11.453 1.00 0.00 H +HETATM37826 O HOH B8354 27.815 17.163 10.089 1.00 0.00 O +HETATM37827 H1 HOH B8354 28.261 17.044 9.251 1.00 0.00 H +HETATM37828 H2 HOH B8354 27.613 16.274 10.382 1.00 0.00 H +HETATM37829 O HOH B8355 31.711 24.790 9.767 1.00 0.00 O +HETATM37830 H1 HOH B8355 32.458 24.383 9.328 1.00 0.00 H +HETATM37831 H2 HOH B8355 31.796 24.523 10.682 1.00 0.00 H +HETATM37832 O HOH B8356 11.790 31.345 12.234 1.00 0.00 O +HETATM37833 H1 HOH B8356 12.251 32.123 11.921 1.00 0.00 H +HETATM37834 H2 HOH B8356 12.429 30.637 12.148 1.00 0.00 H +HETATM37835 O HOH B8357 24.261 13.607 14.554 1.00 0.00 O +HETATM37836 H1 HOH B8357 25.074 13.109 14.469 1.00 0.00 H +HETATM37837 H2 HOH B8357 24.214 13.834 15.483 1.00 0.00 H +HETATM37838 O HOH B8358 34.846 21.524 13.136 1.00 0.00 O +HETATM37839 H1 HOH B8358 35.014 20.968 13.897 1.00 0.00 H +HETATM37840 H2 HOH B8358 35.204 22.378 13.379 1.00 0.00 H +HETATM37841 O HOH B8359 31.770 22.212 14.482 1.00 0.00 O +HETATM37842 H1 HOH B8359 31.061 22.047 15.103 1.00 0.00 H +HETATM37843 H2 HOH B8359 32.531 22.402 15.030 1.00 0.00 H +HETATM37844 O HOH B8360 23.508 17.439 10.977 1.00 0.00 O +HETATM37845 H1 HOH B8360 23.386 16.490 10.947 1.00 0.00 H +HETATM37846 H2 HOH B8360 22.644 17.785 11.203 1.00 0.00 H +HETATM37847 O HOH B8361 27.192 25.497 12.275 1.00 0.00 O +HETATM37848 H1 HOH B8361 27.870 25.317 12.926 1.00 0.00 H +HETATM37849 H2 HOH B8361 27.015 24.647 11.871 1.00 0.00 H +HETATM37850 O HOH B8362 35.478 12.408 15.563 1.00 0.00 O +HETATM37851 H1 HOH B8362 34.940 12.738 16.282 1.00 0.00 H +HETATM37852 H2 HOH B8362 35.348 13.040 14.856 1.00 0.00 H +HETATM37853 O HOH B8363 25.764 26.034 15.833 1.00 0.00 O +HETATM37854 H1 HOH B8363 25.550 25.119 15.654 1.00 0.00 H +HETATM37855 H2 HOH B8363 26.205 26.016 16.683 1.00 0.00 H +HETATM37856 O HOH B8364 25.631 19.018 10.264 1.00 0.00 O +HETATM37857 H1 HOH B8364 26.429 18.490 10.311 1.00 0.00 H +HETATM37858 H2 HOH B8364 24.932 18.419 10.528 1.00 0.00 H +HETATM37859 O HOH B8365 27.555 28.273 14.279 1.00 0.00 O +HETATM37860 H1 HOH B8365 27.314 29.032 14.810 1.00 0.00 H +HETATM37861 H2 HOH B8365 26.834 27.655 14.401 1.00 0.00 H +HETATM37862 O HOH B8366 26.288 30.468 15.408 1.00 0.00 O +HETATM37863 H1 HOH B8366 26.435 30.747 16.311 1.00 0.00 H +HETATM37864 H2 HOH B8366 26.193 31.284 14.916 1.00 0.00 H +HETATM37865 O HOH B8367 31.506 24.033 12.237 1.00 0.00 O +HETATM37866 H1 HOH B8367 31.548 23.411 12.964 1.00 0.00 H +HETATM37867 H2 HOH B8367 30.982 24.759 12.574 1.00 0.00 H +HETATM37868 O HOH B8368 33.816 22.331 16.204 1.00 0.00 O +HETATM37869 H1 HOH B8368 34.666 22.770 16.200 1.00 0.00 H +HETATM37870 H2 HOH B8368 33.833 21.782 16.988 1.00 0.00 H +HETATM37871 O HOH B8369 25.268 26.877 8.521 1.00 0.00 O +HETATM37872 H1 HOH B8369 25.903 27.072 9.210 1.00 0.00 H +HETATM37873 H2 HOH B8369 25.035 27.732 8.159 1.00 0.00 H +HETATM37874 O HOH B8370 27.938 20.170 8.619 1.00 0.00 O +HETATM37875 H1 HOH B8370 27.349 20.920 8.529 1.00 0.00 H +HETATM37876 H2 HOH B8370 27.391 19.480 8.996 1.00 0.00 H +HETATM37877 O HOH B8371 8.364 33.056 8.559 1.00 0.00 O +HETATM37878 H1 HOH B8371 8.517 33.425 7.690 1.00 0.00 H +HETATM37879 H2 HOH B8371 8.175 33.814 9.112 1.00 0.00 H +HETATM37880 O HOH B8372 6.836 34.193 15.831 1.00 0.00 O +HETATM37881 H1 HOH B8372 6.380 33.403 16.120 1.00 0.00 H +HETATM37882 H2 HOH B8372 7.747 33.919 15.723 1.00 0.00 H +HETATM37883 O HOH B8373 25.569 35.777 15.235 1.00 0.00 O +HETATM37884 H1 HOH B8373 24.683 36.133 15.172 1.00 0.00 H +HETATM37885 H2 HOH B8373 26.010 36.089 14.445 1.00 0.00 H +HETATM37886 O HOH B8374 22.682 36.675 15.060 1.00 0.00 O +HETATM37887 H1 HOH B8374 22.021 36.923 15.706 1.00 0.00 H +HETATM37888 H2 HOH B8374 22.180 36.308 14.332 1.00 0.00 H +HETATM37889 O HOH B8375 6.251 34.899 6.681 1.00 0.00 O +HETATM37890 H1 HOH B8375 7.179 34.682 6.768 1.00 0.00 H +HETATM37891 H2 HOH B8375 6.219 35.530 5.963 1.00 0.00 H +HETATM37892 O HOH B8376 17.898 26.239 15.631 1.00 0.00 O +HETATM37893 H1 HOH B8376 18.579 26.911 15.661 1.00 0.00 H +HETATM37894 H2 HOH B8376 18.082 25.746 14.831 1.00 0.00 H +HETATM37895 O HOH B8377 6.549 39.773 -3.197 1.00 0.00 O +HETATM37896 H1 HOH B8377 7.047 39.212 -3.793 1.00 0.00 H +HETATM37897 H2 HOH B8377 5.706 39.897 -3.633 1.00 0.00 H +HETATM37898 O HOH B8378 26.720 12.661 14.573 1.00 0.00 O +HETATM37899 H1 HOH B8378 27.257 12.080 15.112 1.00 0.00 H +HETATM37900 H2 HOH B8378 27.334 13.317 14.242 1.00 0.00 H +HETATM37901 O HOH B8379 34.554 29.169 15.968 1.00 0.00 O +HETATM37902 H1 HOH B8379 34.122 28.844 15.178 1.00 0.00 H +HETATM37903 H2 HOH B8379 35.373 28.677 16.014 1.00 0.00 H +HETATM37904 O HOH B8380 35.367 11.064 9.582 1.00 0.00 O +HETATM37905 H1 HOH B8380 35.600 10.412 8.921 1.00 0.00 H +HETATM37906 H2 HOH B8380 34.425 10.949 9.711 1.00 0.00 H +HETATM37907 O HOH B8381 20.242 34.124 15.723 1.00 0.00 O +HETATM37908 H1 HOH B8381 19.384 34.547 15.744 1.00 0.00 H +HETATM37909 H2 HOH B8381 20.717 34.578 15.027 1.00 0.00 H +HETATM37910 O HOH B8382 32.029 19.943 16.525 1.00 0.00 O +HETATM37911 H1 HOH B8382 32.009 20.494 17.307 1.00 0.00 H +HETATM37912 H2 HOH B8382 31.881 20.551 15.800 1.00 0.00 H +HETATM37913 O HOH B8383 32.080 28.057 10.835 1.00 0.00 O +HETATM37914 H1 HOH B8383 32.226 28.888 10.384 1.00 0.00 H +HETATM37915 H2 HOH B8383 31.145 27.883 10.724 1.00 0.00 H +HETATM37916 O HOH B8384 32.256 14.983 17.011 1.00 0.00 O +HETATM37917 H1 HOH B8384 31.432 14.586 16.729 1.00 0.00 H +HETATM37918 H2 HOH B8384 32.251 15.853 16.612 1.00 0.00 H +HETATM37919 O HOH B8385 8.471 35.526 10.004 1.00 0.00 O +HETATM37920 H1 HOH B8385 9.397 35.311 9.889 1.00 0.00 H +HETATM37921 H2 HOH B8385 8.476 36.382 10.433 1.00 0.00 H +HETATM37922 O HOH B8386 29.505 31.580 14.035 1.00 0.00 O +HETATM37923 H1 HOH B8386 30.191 32.061 13.573 1.00 0.00 H +HETATM37924 H2 HOH B8386 28.721 32.119 13.927 1.00 0.00 H +HETATM37925 O HOH B8387 31.692 27.352 15.726 1.00 0.00 O +HETATM37926 H1 HOH B8387 32.382 26.722 15.521 1.00 0.00 H +HETATM37927 H2 HOH B8387 32.053 28.198 15.461 1.00 0.00 H +HETATM37928 O HOH B8388 33.438 27.732 13.493 1.00 0.00 O +HETATM37929 H1 HOH B8388 32.988 28.118 12.742 1.00 0.00 H +HETATM37930 H2 HOH B8388 33.499 26.800 13.283 1.00 0.00 H +HETATM37931 O HOH B8389 26.451 30.253 11.401 1.00 0.00 O +HETATM37932 H1 HOH B8389 27.070 30.980 11.466 1.00 0.00 H +HETATM37933 H2 HOH B8389 26.438 30.032 10.469 1.00 0.00 H +HETATM37934 O HOH B8390 31.745 10.491 13.394 1.00 0.00 O +HETATM37935 H1 HOH B8390 31.515 9.902 12.676 1.00 0.00 H +HETATM37936 H2 HOH B8390 32.538 10.111 13.772 1.00 0.00 H +HETATM37937 O HOH B8391 29.726 22.070 16.240 1.00 0.00 O +HETATM37938 H1 HOH B8391 29.333 22.943 16.232 1.00 0.00 H +HETATM37939 H2 HOH B8391 28.989 21.477 16.390 1.00 0.00 H +HETATM37940 O HOH B8392 25.025 32.642 12.093 1.00 0.00 O +HETATM37941 H1 HOH B8392 25.136 31.920 11.474 1.00 0.00 H +HETATM37942 H2 HOH B8392 25.740 32.534 12.719 1.00 0.00 H +HETATM37943 O HOH B8393 22.464 11.024 13.945 1.00 0.00 O +HETATM37944 H1 HOH B8393 23.104 10.409 14.305 1.00 0.00 H +HETATM37945 H2 HOH B8393 22.751 11.881 14.260 1.00 0.00 H +HETATM37946 O HOH B8394 29.586 11.481 10.217 1.00 0.00 O +HETATM37947 H1 HOH B8394 28.712 11.760 10.492 1.00 0.00 H +HETATM37948 H2 HOH B8394 29.629 10.555 10.456 1.00 0.00 H +HETATM37949 O HOH B8395 34.434 25.940 15.894 1.00 0.00 O +HETATM37950 H1 HOH B8395 35.043 26.669 15.779 1.00 0.00 H +HETATM37951 H2 HOH B8395 34.995 25.169 15.977 1.00 0.00 H +HETATM37952 O HOH B8396 21.656 39.074 5.445 1.00 0.00 O +HETATM37953 H1 HOH B8396 20.719 38.987 5.268 1.00 0.00 H +HETATM37954 H2 HOH B8396 21.764 38.739 6.335 1.00 0.00 H +HETATM37955 O HOH B8397 10.191 35.676 12.829 1.00 0.00 O +HETATM37956 H1 HOH B8397 9.256 35.842 12.946 1.00 0.00 H +HETATM37957 H2 HOH B8397 10.329 34.805 13.203 1.00 0.00 H +HETATM37958 O HOH B8398 9.749 23.489 30.616 1.00 0.00 O +HETATM37959 H1 HOH B8398 9.649 24.238 31.203 1.00 0.00 H +HETATM37960 H2 HOH B8398 10.294 22.872 31.104 1.00 0.00 H +HETATM37961 O HOH B8399 25.030 26.818 20.317 1.00 0.00 O +HETATM37962 H1 HOH B8399 24.935 25.940 20.687 1.00 0.00 H +HETATM37963 H2 HOH B8399 24.265 26.923 19.752 1.00 0.00 H +HETATM37964 O HOH B8400 12.592 37.088 20.988 1.00 0.00 O +HETATM37965 H1 HOH B8400 11.887 36.531 21.318 1.00 0.00 H +HETATM37966 H2 HOH B8400 12.617 37.827 21.596 1.00 0.00 H +HETATM37967 O HOH B8401 17.513 21.782 28.936 1.00 0.00 O +HETATM37968 H1 HOH B8401 16.918 21.059 29.135 1.00 0.00 H +HETATM37969 H2 HOH B8401 18.385 21.390 28.964 1.00 0.00 H +HETATM37970 O HOH B8402 11.507 16.783 25.556 1.00 0.00 O +HETATM37971 H1 HOH B8402 11.042 15.986 25.303 1.00 0.00 H +HETATM37972 H2 HOH B8402 11.531 17.310 24.757 1.00 0.00 H +HETATM37973 O HOH B8403 20.733 27.642 32.460 1.00 0.00 O +HETATM37974 H1 HOH B8403 19.922 27.460 31.985 1.00 0.00 H +HETATM37975 H2 HOH B8403 21.418 27.586 31.793 1.00 0.00 H +HETATM37976 O HOH B8404 6.264 23.887 25.391 1.00 0.00 O +HETATM37977 H1 HOH B8404 5.441 24.207 25.019 1.00 0.00 H +HETATM37978 H2 HOH B8404 6.537 23.186 24.800 1.00 0.00 H +HETATM37979 O HOH B8405 24.484 28.427 26.139 1.00 0.00 O +HETATM37980 H1 HOH B8405 24.097 27.986 26.896 1.00 0.00 H +HETATM37981 H2 HOH B8405 23.777 28.970 25.791 1.00 0.00 H +HETATM37982 O HOH B8406 16.854 21.162 22.559 1.00 0.00 O +HETATM37983 H1 HOH B8406 16.270 21.612 23.169 1.00 0.00 H +HETATM37984 H2 HOH B8406 17.307 20.511 23.095 1.00 0.00 H +HETATM37985 O HOH B8407 27.708 19.318 23.191 1.00 0.00 O +HETATM37986 H1 HOH B8407 27.619 19.552 22.267 1.00 0.00 H +HETATM37987 H2 HOH B8407 28.367 19.925 23.529 1.00 0.00 H +HETATM37988 O HOH B8408 11.243 23.500 25.805 1.00 0.00 O +HETATM37989 H1 HOH B8408 11.393 23.531 26.750 1.00 0.00 H +HETATM37990 H2 HOH B8408 10.382 23.900 25.685 1.00 0.00 H +HETATM37991 O HOH B8409 34.936 28.774 32.057 1.00 0.00 O +HETATM37992 H1 HOH B8409 35.276 29.347 32.745 1.00 0.00 H +HETATM37993 H2 HOH B8409 35.526 28.912 31.316 1.00 0.00 H +HETATM37994 O HOH B8410 18.559 35.366 31.053 1.00 0.00 O +HETATM37995 H1 HOH B8410 19.492 35.174 30.964 1.00 0.00 H +HETATM37996 H2 HOH B8410 18.152 34.935 30.302 1.00 0.00 H +HETATM37997 O HOH B8411 33.665 15.377 22.404 1.00 0.00 O +HETATM37998 H1 HOH B8411 32.725 15.497 22.268 1.00 0.00 H +HETATM37999 H2 HOH B8411 33.844 14.493 22.085 1.00 0.00 H +HETATM38000 O HOH B8412 23.991 31.173 17.536 1.00 0.00 O +HETATM38001 H1 HOH B8412 23.337 31.863 17.422 1.00 0.00 H +HETATM38002 H2 HOH B8412 23.907 30.631 16.752 1.00 0.00 H +HETATM38003 O HOH B8413 16.313 25.798 23.520 1.00 0.00 O +HETATM38004 H1 HOH B8413 16.762 26.639 23.604 1.00 0.00 H +HETATM38005 H2 HOH B8413 15.505 25.907 24.022 1.00 0.00 H +HETATM38006 O HOH B8414 34.428 19.753 32.628 1.00 0.00 O +HETATM38007 H1 HOH B8414 33.489 19.814 32.454 1.00 0.00 H +HETATM38008 H2 HOH B8414 34.485 19.410 33.520 1.00 0.00 H +HETATM38009 O HOH B8415 8.017 30.584 20.701 1.00 0.00 O +HETATM38010 H1 HOH B8415 8.810 31.120 20.702 1.00 0.00 H +HETATM38011 H2 HOH B8415 8.301 29.734 21.037 1.00 0.00 H +HETATM38012 O HOH B8416 23.606 24.270 27.520 1.00 0.00 O +HETATM38013 H1 HOH B8416 22.880 24.178 26.903 1.00 0.00 H +HETATM38014 H2 HOH B8416 23.332 23.770 28.289 1.00 0.00 H +HETATM38015 O HOH B8417 19.158 24.492 17.390 1.00 0.00 O +HETATM38016 H1 HOH B8417 18.529 23.791 17.561 1.00 0.00 H +HETATM38017 H2 HOH B8417 18.706 25.077 16.782 1.00 0.00 H +HETATM38018 O HOH B8418 22.561 31.842 30.222 1.00 0.00 O +HETATM38019 H1 HOH B8418 22.906 32.718 30.053 1.00 0.00 H +HETATM38020 H2 HOH B8418 23.291 31.254 30.028 1.00 0.00 H +HETATM38021 O HOH B8419 17.388 32.932 25.398 1.00 0.00 O +HETATM38022 H1 HOH B8419 17.318 33.696 24.827 1.00 0.00 H +HETATM38023 H2 HOH B8419 17.704 32.232 24.826 1.00 0.00 H +HETATM38024 O HOH B8420 20.159 35.863 18.746 1.00 0.00 O +HETATM38025 H1 HOH B8420 20.783 35.857 18.020 1.00 0.00 H +HETATM38026 H2 HOH B8420 20.600 35.378 19.444 1.00 0.00 H +HETATM38027 O HOH B8421 7.217 17.682 21.993 1.00 0.00 O +HETATM38028 H1 HOH B8421 7.541 16.894 21.558 1.00 0.00 H +HETATM38029 H2 HOH B8421 8.003 18.108 22.336 1.00 0.00 H +HETATM38030 O HOH B8422 10.006 11.509 33.493 1.00 0.00 O +HETATM38031 H1 HOH B8422 9.075 11.646 33.319 1.00 0.00 H +HETATM38032 H2 HOH B8422 10.396 11.385 32.628 1.00 0.00 H +HETATM38033 O HOH B8423 20.783 10.494 25.727 1.00 0.00 O +HETATM38034 H1 HOH B8423 20.393 11.242 25.275 1.00 0.00 H +HETATM38035 H2 HOH B8423 20.718 9.774 25.100 1.00 0.00 H +HETATM38036 O HOH B8424 21.047 23.849 29.950 1.00 0.00 O +HETATM38037 H1 HOH B8424 20.438 23.795 30.687 1.00 0.00 H +HETATM38038 H2 HOH B8424 20.496 24.070 29.199 1.00 0.00 H +HETATM38039 O HOH B8425 12.503 36.740 26.613 1.00 0.00 O +HETATM38040 H1 HOH B8425 12.720 37.623 26.911 1.00 0.00 H +HETATM38041 H2 HOH B8425 12.645 36.764 25.667 1.00 0.00 H +HETATM38042 O HOH B8426 34.163 25.385 24.498 1.00 0.00 O +HETATM38043 H1 HOH B8426 34.077 25.963 23.740 1.00 0.00 H +HETATM38044 H2 HOH B8426 33.816 25.895 25.230 1.00 0.00 H +HETATM38045 O HOH B8427 13.982 16.198 20.357 1.00 0.00 O +HETATM38046 H1 HOH B8427 14.646 16.720 19.907 1.00 0.00 H +HETATM38047 H2 HOH B8427 13.616 16.791 21.014 1.00 0.00 H +HETATM38048 O HOH B8428 13.422 23.584 23.947 1.00 0.00 O +HETATM38049 H1 HOH B8428 12.787 23.323 24.614 1.00 0.00 H +HETATM38050 H2 HOH B8428 13.993 22.822 23.848 1.00 0.00 H +HETATM38051 O HOH B8429 14.714 12.621 29.156 1.00 0.00 O +HETATM38052 H1 HOH B8429 14.894 13.077 28.334 1.00 0.00 H +HETATM38053 H2 HOH B8429 15.401 12.920 29.753 1.00 0.00 H +HETATM38054 O HOH B8430 21.479 23.807 25.866 1.00 0.00 O +HETATM38055 H1 HOH B8430 20.793 24.380 25.524 1.00 0.00 H +HETATM38056 H2 HOH B8430 21.030 22.985 26.063 1.00 0.00 H +HETATM38057 O HOH B8431 13.277 27.115 29.357 1.00 0.00 O +HETATM38058 H1 HOH B8431 12.761 27.708 29.904 1.00 0.00 H +HETATM38059 H2 HOH B8431 13.242 26.275 29.815 1.00 0.00 H +HETATM38060 O HOH B8432 28.083 13.419 19.519 1.00 0.00 O +HETATM38061 H1 HOH B8432 27.310 13.389 18.955 1.00 0.00 H +HETATM38062 H2 HOH B8432 28.426 14.306 19.408 1.00 0.00 H +HETATM38063 O HOH B8433 26.857 30.315 31.802 1.00 0.00 O +HETATM38064 H1 HOH B8433 26.504 30.852 32.512 1.00 0.00 H +HETATM38065 H2 HOH B8433 27.576 30.835 31.442 1.00 0.00 H +HETATM38066 O HOH B8434 16.820 36.111 18.413 1.00 0.00 O +HETATM38067 H1 HOH B8434 16.879 37.061 18.515 1.00 0.00 H +HETATM38068 H2 HOH B8434 17.267 35.759 19.182 1.00 0.00 H +HETATM38069 O HOH B8435 10.315 13.425 29.202 1.00 0.00 O +HETATM38070 H1 HOH B8435 9.462 13.764 28.928 1.00 0.00 H +HETATM38071 H2 HOH B8435 10.859 14.205 29.309 1.00 0.00 H +HETATM38072 O HOH B8436 16.994 30.631 29.835 1.00 0.00 O +HETATM38073 H1 HOH B8436 16.973 31.400 29.264 1.00 0.00 H +HETATM38074 H2 HOH B8436 17.915 30.372 29.854 1.00 0.00 H +HETATM38075 O HOH B8437 20.161 29.340 24.662 1.00 0.00 O +HETATM38076 H1 HOH B8437 19.649 28.775 25.240 1.00 0.00 H +HETATM38077 H2 HOH B8437 19.535 29.994 24.350 1.00 0.00 H +HETATM38078 O HOH B8438 10.545 23.894 22.909 1.00 0.00 O +HETATM38079 H1 HOH B8438 10.871 23.095 23.324 1.00 0.00 H +HETATM38080 H2 HOH B8438 10.024 24.322 23.588 1.00 0.00 H +HETATM38081 O HOH B8439 8.628 33.535 21.848 1.00 0.00 O +HETATM38082 H1 HOH B8439 8.188 32.945 22.460 1.00 0.00 H +HETATM38083 H2 HOH B8439 9.419 33.064 21.586 1.00 0.00 H +HETATM38084 O HOH B8440 15.019 15.812 30.415 1.00 0.00 O +HETATM38085 H1 HOH B8440 14.096 15.635 30.596 1.00 0.00 H +HETATM38086 H2 HOH B8440 15.173 15.424 29.554 1.00 0.00 H +HETATM38087 O HOH B8441 12.087 28.861 31.066 1.00 0.00 O +HETATM38088 H1 HOH B8441 11.425 28.770 31.751 1.00 0.00 H +HETATM38089 H2 HOH B8441 12.718 29.485 31.424 1.00 0.00 H +HETATM38090 O HOH B8442 18.355 14.556 29.890 1.00 0.00 O +HETATM38091 H1 HOH B8442 19.184 14.090 29.778 1.00 0.00 H +HETATM38092 H2 HOH B8442 17.998 14.215 30.711 1.00 0.00 H +HETATM38093 O HOH B8443 16.547 25.329 28.756 1.00 0.00 O +HETATM38094 H1 HOH B8443 15.699 24.922 28.580 1.00 0.00 H +HETATM38095 H2 HOH B8443 16.357 26.266 28.811 1.00 0.00 H +HETATM38096 O HOH B8444 16.906 18.466 26.205 1.00 0.00 O +HETATM38097 H1 HOH B8444 16.969 17.757 26.846 1.00 0.00 H +HETATM38098 H2 HOH B8444 16.301 19.093 26.599 1.00 0.00 H +HETATM38099 O HOH B8445 13.005 38.626 18.535 1.00 0.00 O +HETATM38100 H1 HOH B8445 12.309 38.101 18.140 1.00 0.00 H +HETATM38101 H2 HOH B8445 12.915 38.474 19.476 1.00 0.00 H +HETATM38102 O HOH B8446 21.318 28.421 21.404 1.00 0.00 O +HETATM38103 H1 HOH B8446 21.495 28.417 20.464 1.00 0.00 H +HETATM38104 H2 HOH B8446 21.876 27.727 21.756 1.00 0.00 H +HETATM38105 O HOH B8447 11.635 10.694 21.318 1.00 0.00 O +HETATM38106 H1 HOH B8447 12.484 10.285 21.149 1.00 0.00 H +HETATM38107 H2 HOH B8447 11.789 11.629 21.186 1.00 0.00 H +HETATM38108 O HOH B8448 15.040 18.535 23.419 1.00 0.00 O +HETATM38109 H1 HOH B8448 15.529 18.269 24.198 1.00 0.00 H +HETATM38110 H2 HOH B8448 15.647 19.096 22.936 1.00 0.00 H +HETATM38111 O HOH B8449 16.596 28.210 32.821 1.00 0.00 O +HETATM38112 H1 HOH B8449 17.231 27.697 32.321 1.00 0.00 H +HETATM38113 H2 HOH B8449 15.767 27.747 32.704 1.00 0.00 H +HETATM38114 O HOH B8450 14.701 19.895 26.834 1.00 0.00 O +HETATM38115 H1 HOH B8450 14.937 20.135 27.730 1.00 0.00 H +HETATM38116 H2 HOH B8450 13.768 19.684 26.880 1.00 0.00 H +HETATM38117 O HOH B8451 14.291 32.899 22.582 1.00 0.00 O +HETATM38118 H1 HOH B8451 14.792 32.517 23.303 1.00 0.00 H +HETATM38119 H2 HOH B8451 14.933 33.024 21.883 1.00 0.00 H +HETATM38120 O HOH B8452 17.819 12.841 23.504 1.00 0.00 O +HETATM38121 H1 HOH B8452 18.211 13.321 24.234 1.00 0.00 H +HETATM38122 H2 HOH B8452 18.454 12.154 23.299 1.00 0.00 H +HETATM38123 O HOH B8453 8.392 20.135 32.794 1.00 0.00 O +HETATM38124 H1 HOH B8453 7.826 20.607 32.183 1.00 0.00 H +HETATM38125 H2 HOH B8453 7.786 19.682 33.381 1.00 0.00 H +HETATM38126 O HOH B8454 12.893 15.301 27.625 1.00 0.00 O +HETATM38127 H1 HOH B8454 12.278 15.879 27.173 1.00 0.00 H +HETATM38128 H2 HOH B8454 13.269 14.760 26.931 1.00 0.00 H +HETATM38129 O HOH B8455 10.118 14.129 25.466 1.00 0.00 O +HETATM38130 H1 HOH B8455 9.447 13.491 25.706 1.00 0.00 H +HETATM38131 H2 HOH B8455 10.380 13.881 24.580 1.00 0.00 H +HETATM38132 O HOH B8456 23.834 21.011 27.947 1.00 0.00 O +HETATM38133 H1 HOH B8456 24.418 20.972 27.190 1.00 0.00 H +HETATM38134 H2 HOH B8456 22.957 20.908 27.580 1.00 0.00 H +HETATM38135 O HOH B8457 18.244 12.556 19.501 1.00 0.00 O +HETATM38136 H1 HOH B8457 17.876 12.926 18.699 1.00 0.00 H +HETATM38137 H2 HOH B8457 18.903 13.193 19.779 1.00 0.00 H +HETATM38138 O HOH B8458 19.233 19.507 20.023 1.00 0.00 O +HETATM38139 H1 HOH B8458 19.710 18.760 20.383 1.00 0.00 H +HETATM38140 H2 HOH B8458 19.849 20.238 20.086 1.00 0.00 H +HETATM38141 O HOH B8459 16.309 21.099 17.330 1.00 0.00 O +HETATM38142 H1 HOH B8459 16.591 21.779 16.718 1.00 0.00 H +HETATM38143 H2 HOH B8459 16.222 21.553 18.169 1.00 0.00 H +HETATM38144 O HOH B8460 11.826 38.600 24.247 1.00 0.00 O +HETATM38145 H1 HOH B8460 11.251 39.136 24.792 1.00 0.00 H +HETATM38146 H2 HOH B8460 12.567 39.171 24.044 1.00 0.00 H +HETATM38147 O HOH B8461 21.267 16.426 25.842 1.00 0.00 O +HETATM38148 H1 HOH B8461 21.248 16.426 26.799 1.00 0.00 H +HETATM38149 H2 HOH B8461 22.169 16.660 25.621 1.00 0.00 H +HETATM38150 O HOH B8462 21.791 30.142 26.696 1.00 0.00 O +HETATM38151 H1 HOH B8462 21.525 29.918 25.805 1.00 0.00 H +HETATM38152 H2 HOH B8462 21.423 29.445 27.239 1.00 0.00 H +HETATM38153 O HOH B8463 24.465 29.503 30.544 1.00 0.00 O +HETATM38154 H1 HOH B8463 25.281 29.622 31.029 1.00 0.00 H +HETATM38155 H2 HOH B8463 24.671 29.785 29.653 1.00 0.00 H +HETATM38156 O HOH B8464 12.985 24.762 30.961 1.00 0.00 O +HETATM38157 H1 HOH B8464 12.369 24.475 31.635 1.00 0.00 H +HETATM38158 H2 HOH B8464 13.340 23.949 30.600 1.00 0.00 H +HETATM38159 O HOH B8465 27.787 21.795 25.549 1.00 0.00 O +HETATM38160 H1 HOH B8465 27.831 22.746 25.457 1.00 0.00 H +HETATM38161 H2 HOH B8465 28.446 21.463 24.939 1.00 0.00 H +HETATM38162 O HOH B8466 7.204 11.651 29.234 1.00 0.00 O +HETATM38163 H1 HOH B8466 7.298 11.212 28.389 1.00 0.00 H +HETATM38164 H2 HOH B8466 7.409 12.568 29.053 1.00 0.00 H +HETATM38165 O HOH B8467 18.259 22.960 31.189 1.00 0.00 O +HETATM38166 H1 HOH B8467 17.891 23.152 30.326 1.00 0.00 H +HETATM38167 H2 HOH B8467 18.610 22.073 31.108 1.00 0.00 H +HETATM38168 O HOH B8468 15.771 18.358 19.801 1.00 0.00 O +HETATM38169 H1 HOH B8468 16.428 18.419 19.108 1.00 0.00 H +HETATM38170 H2 HOH B8468 16.222 18.667 20.587 1.00 0.00 H +HETATM38171 O HOH B8469 8.543 26.269 31.218 1.00 0.00 O +HETATM38172 H1 HOH B8469 9.156 26.919 31.560 1.00 0.00 H +HETATM38173 H2 HOH B8469 7.873 26.189 31.897 1.00 0.00 H +HETATM38174 O HOH B8470 15.601 11.435 26.021 1.00 0.00 O +HETATM38175 H1 HOH B8470 16.514 11.598 25.784 1.00 0.00 H +HETATM38176 H2 HOH B8470 15.644 11.069 26.904 1.00 0.00 H +HETATM38177 O HOH B8471 18.144 19.206 23.899 1.00 0.00 O +HETATM38178 H1 HOH B8471 18.552 18.770 23.150 1.00 0.00 H +HETATM38179 H2 HOH B8471 18.246 18.587 24.622 1.00 0.00 H +HETATM38180 O HOH B8472 26.310 24.369 27.713 1.00 0.00 O +HETATM38181 H1 HOH B8472 26.098 24.786 28.548 1.00 0.00 H +HETATM38182 H2 HOH B8472 25.459 24.170 27.322 1.00 0.00 H +HETATM38183 O HOH B8473 22.962 11.129 34.227 1.00 0.00 O +HETATM38184 H1 HOH B8473 22.774 11.979 34.625 1.00 0.00 H +HETATM38185 H2 HOH B8473 22.220 10.578 34.475 1.00 0.00 H +HETATM38186 O HOH B8474 9.985 34.463 29.988 1.00 0.00 O +HETATM38187 H1 HOH B8474 10.810 34.895 29.765 1.00 0.00 H +HETATM38188 H2 HOH B8474 9.502 35.114 30.496 1.00 0.00 H +HETATM38189 O HOH B8475 11.714 24.672 28.298 1.00 0.00 O +HETATM38190 H1 HOH B8475 11.095 25.191 27.785 1.00 0.00 H +HETATM38191 H2 HOH B8475 11.624 25.006 29.191 1.00 0.00 H +HETATM38192 O HOH B8476 19.069 25.987 25.359 1.00 0.00 O +HETATM38193 H1 HOH B8476 19.007 25.755 24.433 1.00 0.00 H +HETATM38194 H2 HOH B8476 18.408 26.668 25.481 1.00 0.00 H +HETATM38195 O HOH B8477 14.130 13.952 25.467 1.00 0.00 O +HETATM38196 H1 HOH B8477 14.491 14.268 24.639 1.00 0.00 H +HETATM38197 H2 HOH B8477 14.609 13.142 25.644 1.00 0.00 H +HETATM38198 O HOH B8478 11.526 35.987 32.639 1.00 0.00 O +HETATM38199 H1 HOH B8478 10.605 36.215 32.514 1.00 0.00 H +HETATM38200 H2 HOH B8478 11.884 35.941 31.753 1.00 0.00 H +HETATM38201 O HOH B8479 9.800 17.854 23.413 1.00 0.00 O +HETATM38202 H1 HOH B8479 9.228 18.145 24.123 1.00 0.00 H +HETATM38203 H2 HOH B8479 9.951 18.640 22.888 1.00 0.00 H +HETATM38204 O HOH B8480 9.175 39.009 31.243 1.00 0.00 O +HETATM38205 H1 HOH B8480 9.081 38.545 30.411 1.00 0.00 H +HETATM38206 H2 HOH B8480 9.706 39.777 31.031 1.00 0.00 H +HETATM38207 O HOH B8481 15.400 12.698 22.496 1.00 0.00 O +HETATM38208 H1 HOH B8481 16.249 12.549 22.914 1.00 0.00 H +HETATM38209 H2 HOH B8481 15.428 12.169 21.699 1.00 0.00 H +HETATM38210 O HOH B8482 14.654 26.213 32.465 1.00 0.00 O +HETATM38211 H1 HOH B8482 14.357 25.824 33.287 1.00 0.00 H +HETATM38212 H2 HOH B8482 14.031 25.895 31.811 1.00 0.00 H +HETATM38213 O HOH B8483 25.404 26.835 23.648 1.00 0.00 O +HETATM38214 H1 HOH B8483 25.254 27.610 23.108 1.00 0.00 H +HETATM38215 H2 HOH B8483 24.758 26.903 24.351 1.00 0.00 H +HETATM38216 O HOH B8484 30.555 25.134 26.442 1.00 0.00 O +HETATM38217 H1 HOH B8484 30.944 24.401 26.920 1.00 0.00 H +HETATM38218 H2 HOH B8484 30.956 25.095 25.574 1.00 0.00 H +HETATM38219 O HOH B8485 11.370 21.364 29.141 1.00 0.00 O +HETATM38220 H1 HOH B8485 11.138 21.583 30.044 1.00 0.00 H +HETATM38221 H2 HOH B8485 12.213 21.794 29.000 1.00 0.00 H +HETATM38222 O HOH B8486 34.699 12.182 30.435 1.00 0.00 O +HETATM38223 H1 HOH B8486 34.818 12.537 31.316 1.00 0.00 H +HETATM38224 H2 HOH B8486 35.588 12.041 30.110 1.00 0.00 H +HETATM38225 O HOH B8487 20.975 17.676 30.425 1.00 0.00 O +HETATM38226 H1 HOH B8487 21.134 16.956 29.815 1.00 0.00 H +HETATM38227 H2 HOH B8487 21.848 17.942 30.714 1.00 0.00 H +HETATM38228 O HOH B8488 19.570 37.561 28.060 1.00 0.00 O +HETATM38229 H1 HOH B8488 19.240 37.451 28.952 1.00 0.00 H +HETATM38230 H2 HOH B8488 18.841 37.957 27.582 1.00 0.00 H +HETATM38231 O HOH B8489 8.104 23.247 28.372 1.00 0.00 O +HETATM38232 H1 HOH B8489 8.595 23.132 29.186 1.00 0.00 H +HETATM38233 H2 HOH B8489 8.021 24.196 28.275 1.00 0.00 H +HETATM38234 O HOH B8490 9.709 20.786 27.046 1.00 0.00 O +HETATM38235 H1 HOH B8490 8.986 21.397 27.183 1.00 0.00 H +HETATM38236 H2 HOH B8490 10.315 20.966 27.766 1.00 0.00 H +HETATM38237 O HOH B8491 8.098 12.083 26.341 1.00 0.00 O +HETATM38238 H1 HOH B8491 7.549 12.821 26.074 1.00 0.00 H +HETATM38239 H2 HOH B8491 7.510 11.328 26.322 1.00 0.00 H +HETATM38240 O HOH B8492 8.648 25.904 28.451 1.00 0.00 O +HETATM38241 H1 HOH B8492 8.603 25.974 29.405 1.00 0.00 H +HETATM38242 H2 HOH B8492 8.737 26.808 28.148 1.00 0.00 H +HETATM38243 O HOH B8493 15.123 25.745 20.729 1.00 0.00 O +HETATM38244 H1 HOH B8493 15.394 25.613 21.638 1.00 0.00 H +HETATM38245 H2 HOH B8493 15.534 26.571 20.474 1.00 0.00 H +HETATM38246 O HOH B8494 13.673 28.098 34.125 1.00 0.00 O +HETATM38247 H1 HOH B8494 13.441 27.391 34.727 1.00 0.00 H +HETATM38248 H2 HOH B8494 13.870 27.655 33.300 1.00 0.00 H +HETATM38249 O HOH B8495 13.648 10.865 30.918 1.00 0.00 O +HETATM38250 H1 HOH B8495 13.815 11.618 30.351 1.00 0.00 H +HETATM38251 H2 HOH B8495 14.213 11.008 31.679 1.00 0.00 H +HETATM38252 O HOH B8496 17.958 33.253 20.887 1.00 0.00 O +HETATM38253 H1 HOH B8496 17.199 32.737 20.616 1.00 0.00 H +HETATM38254 H2 HOH B8496 18.703 32.820 20.471 1.00 0.00 H +HETATM38255 O HOH B8497 9.484 38.081 22.965 1.00 0.00 O +HETATM38256 H1 HOH B8497 9.161 38.936 22.680 1.00 0.00 H +HETATM38257 H2 HOH B8497 10.368 38.253 23.287 1.00 0.00 H +HETATM38258 O HOH B8498 24.619 18.161 22.824 1.00 0.00 O +HETATM38259 H1 HOH B8498 25.537 18.192 23.095 1.00 0.00 H +HETATM38260 H2 HOH B8498 24.473 17.249 22.575 1.00 0.00 H +HETATM38261 O HOH B8499 21.263 21.465 20.578 1.00 0.00 O +HETATM38262 H1 HOH B8499 22.083 20.988 20.701 1.00 0.00 H +HETATM38263 H2 HOH B8499 21.092 21.873 21.428 1.00 0.00 H +HETATM38264 O HOH B8500 19.249 24.872 28.111 1.00 0.00 O +HETATM38265 H1 HOH B8500 18.464 25.184 28.561 1.00 0.00 H +HETATM38266 H2 HOH B8500 19.129 25.145 27.202 1.00 0.00 H +HETATM38267 O HOH B8501 12.363 20.223 33.767 1.00 0.00 O +HETATM38268 H1 HOH B8501 13.299 20.026 33.729 1.00 0.00 H +HETATM38269 H2 HOH B8501 11.959 19.412 34.076 1.00 0.00 H +HETATM38270 O HOH B8502 14.516 30.230 18.454 1.00 0.00 O +HETATM38271 H1 HOH B8502 13.911 29.592 18.832 1.00 0.00 H +HETATM38272 H2 HOH B8502 14.400 31.016 18.988 1.00 0.00 H +HETATM38273 O HOH B8503 19.072 10.378 21.980 1.00 0.00 O +HETATM38274 H1 HOH B8503 19.889 10.357 22.477 1.00 0.00 H +HETATM38275 H2 HOH B8503 19.346 10.324 21.064 1.00 0.00 H +HETATM38276 O HOH B8504 13.759 27.136 26.539 1.00 0.00 O +HETATM38277 H1 HOH B8504 13.740 28.054 26.266 1.00 0.00 H +HETATM38278 H2 HOH B8504 13.625 27.165 27.486 1.00 0.00 H +HETATM38279 O HOH B8505 17.489 18.685 17.673 1.00 0.00 O +HETATM38280 H1 HOH B8505 17.101 19.516 17.401 1.00 0.00 H +HETATM38281 H2 HOH B8505 18.433 18.840 17.647 1.00 0.00 H +HETATM38282 O HOH B8506 14.410 24.641 27.367 1.00 0.00 O +HETATM38283 H1 HOH B8506 13.527 24.486 27.704 1.00 0.00 H +HETATM38284 H2 HOH B8506 14.358 25.500 26.947 1.00 0.00 H +HETATM38285 O HOH B8507 31.404 25.391 32.450 1.00 0.00 O +HETATM38286 H1 HOH B8507 32.223 25.266 31.971 1.00 0.00 H +HETATM38287 H2 HOH B8507 31.459 24.778 33.183 1.00 0.00 H +HETATM38288 O HOH B8508 20.360 14.844 23.591 1.00 0.00 O +HETATM38289 H1 HOH B8508 20.916 14.068 23.522 1.00 0.00 H +HETATM38290 H2 HOH B8508 20.896 15.483 24.061 1.00 0.00 H +HETATM38291 O HOH B8509 33.081 22.295 29.506 1.00 0.00 O +HETATM38292 H1 HOH B8509 32.596 21.475 29.593 1.00 0.00 H +HETATM38293 H2 HOH B8509 33.944 22.031 29.187 1.00 0.00 H +HETATM38294 O HOH B8510 25.432 20.767 25.674 1.00 0.00 O +HETATM38295 H1 HOH B8510 26.335 21.076 25.596 1.00 0.00 H +HETATM38296 H2 HOH B8510 24.917 21.403 25.177 1.00 0.00 H +HETATM38297 O HOH B8511 19.304 21.854 25.166 1.00 0.00 O +HETATM38298 H1 HOH B8511 18.586 22.261 25.652 1.00 0.00 H +HETATM38299 H2 HOH B8511 19.019 20.951 25.029 1.00 0.00 H +HETATM38300 O HOH B8512 10.060 9.784 26.007 1.00 0.00 O +HETATM38301 H1 HOH B8512 10.582 10.143 26.724 1.00 0.00 H +HETATM38302 H2 HOH B8512 9.336 10.402 25.904 1.00 0.00 H +HETATM38303 O HOH B8513 8.826 25.101 24.850 1.00 0.00 O +HETATM38304 H1 HOH B8513 8.228 25.228 24.114 1.00 0.00 H +HETATM38305 H2 HOH B8513 8.354 24.521 25.446 1.00 0.00 H +HETATM38306 O HOH B8514 19.120 20.062 32.276 1.00 0.00 O +HETATM38307 H1 HOH B8514 19.746 20.776 32.396 1.00 0.00 H +HETATM38308 H2 HOH B8514 19.639 19.349 31.901 1.00 0.00 H +HETATM38309 O HOH B8515 34.430 16.566 31.972 1.00 0.00 O +HETATM38310 H1 HOH B8515 34.223 16.154 31.134 1.00 0.00 H +HETATM38311 H2 HOH B8515 33.606 16.965 32.253 1.00 0.00 H +HETATM38312 O HOH B8516 7.822 12.247 31.875 1.00 0.00 O +HETATM38313 H1 HOH B8516 7.614 11.829 31.039 1.00 0.00 H +HETATM38314 H2 HOH B8516 8.387 12.984 31.640 1.00 0.00 H +HETATM38315 O HOH B8517 25.982 11.006 31.249 1.00 0.00 O +HETATM38316 H1 HOH B8517 26.873 10.879 30.923 1.00 0.00 H +HETATM38317 H2 HOH B8517 25.956 11.923 31.524 1.00 0.00 H +HETATM38318 O HOH B8518 18.581 28.005 21.566 1.00 0.00 O +HETATM38319 H1 HOH B8518 18.454 28.292 22.470 1.00 0.00 H +HETATM38320 H2 HOH B8518 19.514 28.141 21.400 1.00 0.00 H +HETATM38321 O HOH B8519 16.836 23.045 26.486 1.00 0.00 O +HETATM38322 H1 HOH B8519 17.121 23.000 27.398 1.00 0.00 H +HETATM38323 H2 HOH B8519 16.097 23.653 26.495 1.00 0.00 H +HETATM38324 O HOH B8520 11.589 11.110 27.694 1.00 0.00 O +HETATM38325 H1 HOH B8520 12.337 11.705 27.738 1.00 0.00 H +HETATM38326 H2 HOH B8520 10.830 11.664 27.878 1.00 0.00 H +HETATM38327 O HOH B8521 19.665 19.116 26.887 1.00 0.00 O +HETATM38328 H1 HOH B8521 18.714 19.042 26.805 1.00 0.00 H +HETATM38329 H2 HOH B8521 20.005 18.333 26.453 1.00 0.00 H +HETATM38330 O HOH B8522 23.554 23.709 30.995 1.00 0.00 O +HETATM38331 H1 HOH B8522 22.601 23.729 31.075 1.00 0.00 H +HETATM38332 H2 HOH B8522 23.873 23.958 31.863 1.00 0.00 H +HETATM38333 O HOH B8523 23.592 14.592 17.189 1.00 0.00 O +HETATM38334 H1 HOH B8523 22.680 14.860 17.305 1.00 0.00 H +HETATM38335 H2 HOH B8523 23.826 14.173 18.018 1.00 0.00 H +HETATM38336 O HOH B8524 11.710 21.570 19.981 1.00 0.00 O +HETATM38337 H1 HOH B8524 10.890 22.063 19.944 1.00 0.00 H +HETATM38338 H2 HOH B8524 12.348 22.192 20.330 1.00 0.00 H +HETATM38339 O HOH B8525 21.724 20.561 26.437 1.00 0.00 O +HETATM38340 H1 HOH B8525 20.935 20.172 26.814 1.00 0.00 H +HETATM38341 H2 HOH B8525 21.961 19.976 25.718 1.00 0.00 H +HETATM38342 O HOH B8526 17.508 21.755 19.995 1.00 0.00 O +HETATM38343 H1 HOH B8526 17.224 21.777 20.908 1.00 0.00 H +HETATM38344 H2 HOH B8526 17.912 20.894 19.889 1.00 0.00 H +HETATM38345 O HOH B8527 16.231 27.991 29.173 1.00 0.00 O +HETATM38346 H1 HOH B8527 15.299 27.828 29.316 1.00 0.00 H +HETATM38347 H2 HOH B8527 16.312 28.945 29.178 1.00 0.00 H +HETATM38348 O HOH B8528 22.430 30.381 32.824 1.00 0.00 O +HETATM38349 H1 HOH B8528 23.169 29.787 32.693 1.00 0.00 H +HETATM38350 H2 HOH B8528 22.348 30.850 31.993 1.00 0.00 H +HETATM38351 O HOH B8529 12.010 13.692 23.133 1.00 0.00 O +HETATM38352 H1 HOH B8529 12.452 13.975 23.933 1.00 0.00 H +HETATM38353 H2 HOH B8529 12.405 14.222 22.440 1.00 0.00 H +HETATM38354 O HOH B8530 26.621 26.631 18.341 1.00 0.00 O +HETATM38355 H1 HOH B8530 26.978 27.505 18.182 1.00 0.00 H +HETATM38356 H2 HOH B8530 26.033 26.744 19.087 1.00 0.00 H +HETATM38357 O HOH B8531 32.781 22.901 33.385 1.00 0.00 O +HETATM38358 H1 HOH B8531 33.129 22.315 34.057 1.00 0.00 H +HETATM38359 H2 HOH B8531 32.099 22.389 32.950 1.00 0.00 H +HETATM38360 O HOH B8532 34.110 20.749 26.496 1.00 0.00 O +HETATM38361 H1 HOH B8532 34.524 20.989 27.325 1.00 0.00 H +HETATM38362 H2 HOH B8532 34.530 21.312 25.846 1.00 0.00 H +HETATM38363 O HOH B8533 20.527 36.383 25.722 1.00 0.00 O +HETATM38364 H1 HOH B8533 20.464 36.639 26.643 1.00 0.00 H +HETATM38365 H2 HOH B8533 20.475 35.427 25.735 1.00 0.00 H +HETATM38366 O HOH B8534 12.060 19.055 26.523 1.00 0.00 O +HETATM38367 H1 HOH B8534 11.282 19.610 26.466 1.00 0.00 H +HETATM38368 H2 HOH B8534 11.821 18.257 26.051 1.00 0.00 H +HETATM38369 O HOH B8535 23.602 20.010 21.195 1.00 0.00 O +HETATM38370 H1 HOH B8535 24.192 20.754 21.320 1.00 0.00 H +HETATM38371 H2 HOH B8535 23.854 19.387 21.876 1.00 0.00 H +HETATM38372 O HOH B8536 20.192 21.146 29.360 1.00 0.00 O +HETATM38373 H1 HOH B8536 20.941 21.736 29.271 1.00 0.00 H +HETATM38374 H2 HOH B8536 20.470 20.339 28.926 1.00 0.00 H +HETATM38375 O HOH B8537 11.523 29.163 27.352 1.00 0.00 O +HETATM38376 H1 HOH B8537 10.860 29.408 27.997 1.00 0.00 H +HETATM38377 H2 HOH B8537 11.051 28.627 26.715 1.00 0.00 H +HETATM38378 O HOH B8538 16.161 14.651 27.940 1.00 0.00 O +HETATM38379 H1 HOH B8538 16.075 15.322 27.262 1.00 0.00 H +HETATM38380 H2 HOH B8538 17.008 14.829 28.348 1.00 0.00 H +HETATM38381 O HOH B8539 14.001 33.278 30.041 1.00 0.00 O +HETATM38382 H1 HOH B8539 14.792 33.748 29.777 1.00 0.00 H +HETATM38383 H2 HOH B8539 13.282 33.812 29.704 1.00 0.00 H +HETATM38384 O HOH B8540 13.630 23.615 21.142 1.00 0.00 O +HETATM38385 H1 HOH B8540 14.312 24.229 20.871 1.00 0.00 H +HETATM38386 H2 HOH B8540 13.554 23.742 22.088 1.00 0.00 H +HETATM38387 O HOH B8541 14.220 29.822 28.512 1.00 0.00 O +HETATM38388 H1 HOH B8541 13.320 29.497 28.477 1.00 0.00 H +HETATM38389 H2 HOH B8541 14.129 30.769 28.620 1.00 0.00 H +HETATM38390 O HOH B8542 14.134 39.364 21.575 1.00 0.00 O +HETATM38391 H1 HOH B8542 14.888 39.630 21.048 1.00 0.00 H +HETATM38392 H2 HOH B8542 14.290 39.760 22.432 1.00 0.00 H +HETATM38393 O HOH B8543 9.666 37.070 26.808 1.00 0.00 O +HETATM38394 H1 HOH B8543 10.601 36.862 26.810 1.00 0.00 H +HETATM38395 H2 HOH B8543 9.628 38.001 26.590 1.00 0.00 H +HETATM38396 O HOH B8544 23.485 15.611 23.175 1.00 0.00 O +HETATM38397 H1 HOH B8544 24.402 15.426 22.973 1.00 0.00 H +HETATM38398 H2 HOH B8544 22.996 15.221 22.451 1.00 0.00 H +HETATM38399 O HOH B8545 30.449 17.244 25.465 1.00 0.00 O +HETATM38400 H1 HOH B8545 30.559 16.545 24.820 1.00 0.00 H +HETATM38401 H2 HOH B8545 31.127 17.882 25.245 1.00 0.00 H +HETATM38402 O HOH B8546 15.278 21.656 24.731 1.00 0.00 O +HETATM38403 H1 HOH B8546 16.032 22.092 25.128 1.00 0.00 H +HETATM38404 H2 HOH B8546 14.906 21.128 25.437 1.00 0.00 H +HETATM38405 O HOH B8547 23.967 18.450 33.871 1.00 0.00 O +HETATM38406 H1 HOH B8547 23.823 19.265 34.352 1.00 0.00 H +HETATM38407 H2 HOH B8547 24.883 18.230 34.040 1.00 0.00 H +HETATM38408 O HOH B8548 32.761 23.304 23.431 1.00 0.00 O +HETATM38409 H1 HOH B8548 31.841 23.538 23.309 1.00 0.00 H +HETATM38410 H2 HOH B8548 33.159 24.088 23.809 1.00 0.00 H +HETATM38411 O HOH B8549 11.004 15.665 21.395 1.00 0.00 O +HETATM38412 H1 HOH B8549 11.566 16.407 21.172 1.00 0.00 H +HETATM38413 H2 HOH B8549 10.755 15.818 22.307 1.00 0.00 H +HETATM38414 O HOH B8550 29.215 21.090 20.196 1.00 0.00 O +HETATM38415 H1 HOH B8550 28.323 21.436 20.178 1.00 0.00 H +HETATM38416 H2 HOH B8550 29.740 21.758 19.755 1.00 0.00 H +HETATM38417 O HOH B8551 25.755 27.228 34.112 1.00 0.00 O +HETATM38418 H1 HOH B8551 26.485 27.831 33.973 1.00 0.00 H +HETATM38419 H2 HOH B8551 25.893 26.883 34.994 1.00 0.00 H +HETATM38420 O HOH B8552 23.351 18.829 31.386 1.00 0.00 O +HETATM38421 H1 HOH B8552 23.836 19.654 31.388 1.00 0.00 H +HETATM38422 H2 HOH B8552 23.391 18.525 32.293 1.00 0.00 H +HETATM38423 O HOH B8553 22.687 14.105 20.549 1.00 0.00 O +HETATM38424 H1 HOH B8553 22.951 13.242 20.868 1.00 0.00 H +HETATM38425 H2 HOH B8553 21.961 13.927 19.950 1.00 0.00 H +HETATM38426 O HOH B8554 14.928 14.563 33.534 1.00 0.00 O +HETATM38427 H1 HOH B8554 14.106 14.580 33.044 1.00 0.00 H +HETATM38428 H2 HOH B8554 14.659 14.524 34.452 1.00 0.00 H +HETATM38429 O HOH B8555 15.913 19.701 29.453 1.00 0.00 O +HETATM38430 H1 HOH B8555 16.469 18.929 29.345 1.00 0.00 H +HETATM38431 H2 HOH B8555 15.811 19.792 30.401 1.00 0.00 H +HETATM38432 O HOH B8556 34.459 17.086 19.143 1.00 0.00 O +HETATM38433 H1 HOH B8556 34.498 16.792 20.053 1.00 0.00 H +HETATM38434 H2 HOH B8556 35.168 16.611 18.708 1.00 0.00 H +HETATM38435 O HOH B8557 27.205 19.907 30.413 1.00 0.00 O +HETATM38436 H1 HOH B8557 26.430 20.329 30.784 1.00 0.00 H +HETATM38437 H2 HOH B8557 27.328 20.333 29.565 1.00 0.00 H +HETATM38438 O HOH B8558 11.302 33.434 16.937 1.00 0.00 O +HETATM38439 H1 HOH B8558 11.723 33.683 17.760 1.00 0.00 H +HETATM38440 H2 HOH B8558 12.012 33.079 16.403 1.00 0.00 H +HETATM38441 O HOH B8559 25.744 13.651 31.882 1.00 0.00 O +HETATM38442 H1 HOH B8559 26.236 14.315 31.399 1.00 0.00 H +HETATM38443 H2 HOH B8559 24.892 13.620 31.447 1.00 0.00 H +HETATM38444 O HOH B8560 8.264 19.002 29.510 1.00 0.00 O +HETATM38445 H1 HOH B8560 7.753 19.623 30.028 1.00 0.00 H +HETATM38446 H2 HOH B8560 7.612 18.421 29.120 1.00 0.00 H +HETATM38447 O HOH B8561 15.748 11.577 20.267 1.00 0.00 O +HETATM38448 H1 HOH B8561 15.198 11.648 19.486 1.00 0.00 H +HETATM38449 H2 HOH B8561 16.602 11.908 19.989 1.00 0.00 H +HETATM38450 O HOH B8562 30.396 15.884 34.001 1.00 0.00 O +HETATM38451 H1 HOH B8562 29.457 15.844 33.819 1.00 0.00 H +HETATM38452 H2 HOH B8562 30.810 15.555 33.203 1.00 0.00 H +HETATM38453 O HOH B8563 10.785 21.283 31.973 1.00 0.00 O +HETATM38454 H1 HOH B8563 10.021 20.863 32.367 1.00 0.00 H +HETATM38455 H2 HOH B8563 11.535 20.837 32.368 1.00 0.00 H +HETATM38456 O HOH B8564 13.430 26.358 23.919 1.00 0.00 O +HETATM38457 H1 HOH B8564 13.243 25.428 24.044 1.00 0.00 H +HETATM38458 H2 HOH B8564 13.461 26.719 24.805 1.00 0.00 H +HETATM38459 O HOH B8565 18.662 24.216 20.096 1.00 0.00 O +HETATM38460 H1 HOH B8565 19.058 24.491 19.270 1.00 0.00 H +HETATM38461 H2 HOH B8565 18.230 23.387 19.891 1.00 0.00 H +HETATM38462 O HOH B8566 12.839 17.820 22.241 1.00 0.00 O +HETATM38463 H1 HOH B8566 12.270 18.572 22.406 1.00 0.00 H +HETATM38464 H2 HOH B8566 13.597 17.963 22.807 1.00 0.00 H +HETATM38465 O HOH B8567 35.744 17.979 28.277 1.00 0.00 O +HETATM38466 H1 HOH B8567 35.821 17.065 28.002 1.00 0.00 H +HETATM38467 H2 HOH B8567 34.922 18.278 27.889 1.00 0.00 H +HETATM38468 O HOH B8568 26.693 19.454 18.869 1.00 0.00 O +HETATM38469 H1 HOH B8568 27.161 18.831 19.424 1.00 0.00 H +HETATM38470 H2 HOH B8568 27.173 19.445 18.040 1.00 0.00 H +HETATM38471 O HOH B8569 10.523 28.667 23.346 1.00 0.00 O +HETATM38472 H1 HOH B8569 10.920 29.512 23.559 1.00 0.00 H +HETATM38473 H2 HOH B8569 11.037 28.340 22.608 1.00 0.00 H +HETATM38474 O HOH B8570 6.506 38.947 18.072 1.00 0.00 O +HETATM38475 H1 HOH B8570 6.806 39.459 17.321 1.00 0.00 H +HETATM38476 H2 HOH B8570 6.666 38.037 17.822 1.00 0.00 H +HETATM38477 O HOH B8571 12.537 14.384 32.326 1.00 0.00 O +HETATM38478 H1 HOH B8571 12.055 14.936 31.711 1.00 0.00 H +HETATM38479 H2 HOH B8571 11.910 14.199 33.025 1.00 0.00 H +HETATM38480 O HOH B8572 21.780 26.649 23.768 1.00 0.00 O +HETATM38481 H1 HOH B8572 21.075 26.355 23.190 1.00 0.00 H +HETATM38482 H2 HOH B8572 21.338 26.891 24.582 1.00 0.00 H +HETATM38483 O HOH B8573 21.071 9.975 30.084 1.00 0.00 O +HETATM38484 H1 HOH B8573 21.736 9.325 30.313 1.00 0.00 H +HETATM38485 H2 HOH B8573 21.216 10.694 30.698 1.00 0.00 H +HETATM38486 O HOH B8574 20.024 28.009 27.595 1.00 0.00 O +HETATM38487 H1 HOH B8574 19.999 27.957 28.550 1.00 0.00 H +HETATM38488 H2 HOH B8574 19.915 27.103 27.303 1.00 0.00 H +HETATM38489 O HOH B8575 20.261 32.957 27.021 1.00 0.00 O +HETATM38490 H1 HOH B8575 20.449 33.422 26.205 1.00 0.00 H +HETATM38491 H2 HOH B8575 20.384 32.033 26.804 1.00 0.00 H +HETATM38492 O HOH B8576 20.944 21.869 33.189 1.00 0.00 O +HETATM38493 H1 HOH B8576 20.563 22.627 33.633 1.00 0.00 H +HETATM38494 H2 HOH B8576 21.801 21.756 33.600 1.00 0.00 H +HETATM38495 O HOH B8577 15.344 27.078 17.499 1.00 0.00 O +HETATM38496 H1 HOH B8577 16.109 26.703 17.063 1.00 0.00 H +HETATM38497 H2 HOH B8577 15.706 27.575 18.233 1.00 0.00 H +HETATM38498 O HOH B8578 20.015 30.749 17.906 1.00 0.00 O +HETATM38499 H1 HOH B8578 19.145 31.034 17.627 1.00 0.00 H +HETATM38500 H2 HOH B8578 20.477 30.555 17.091 1.00 0.00 H +HETATM38501 O HOH B8579 16.405 19.781 32.210 1.00 0.00 O +HETATM38502 H1 HOH B8579 17.338 19.974 32.116 1.00 0.00 H +HETATM38503 H2 HOH B8579 16.375 19.003 32.766 1.00 0.00 H +HETATM38504 O HOH B8580 25.456 25.563 29.942 1.00 0.00 O +HETATM38505 H1 HOH B8580 26.215 25.515 30.523 1.00 0.00 H +HETATM38506 H2 HOH B8580 24.922 24.805 30.181 1.00 0.00 H +HETATM38507 O HOH B8581 32.558 21.722 18.716 1.00 0.00 O +HETATM38508 H1 HOH B8581 32.549 22.297 19.482 1.00 0.00 H +HETATM38509 H2 HOH B8581 33.262 21.098 18.891 1.00 0.00 H +HETATM38510 O HOH B8582 21.462 13.125 18.348 1.00 0.00 O +HETATM38511 H1 HOH B8582 22.021 12.349 18.310 1.00 0.00 H +HETATM38512 H2 HOH B8582 21.117 13.216 17.460 1.00 0.00 H +HETATM38513 O HOH B8583 19.521 29.534 34.105 1.00 0.00 O +HETATM38514 H1 HOH B8583 19.448 30.339 33.592 1.00 0.00 H +HETATM38515 H2 HOH B8583 20.333 29.128 33.800 1.00 0.00 H +HETATM38516 O HOH B8584 16.147 16.992 32.782 1.00 0.00 O +HETATM38517 H1 HOH B8584 16.172 16.138 33.214 1.00 0.00 H +HETATM38518 H2 HOH B8584 15.769 16.814 31.921 1.00 0.00 H +HETATM38519 O HOH B8585 22.527 39.758 22.533 1.00 0.00 O +HETATM38520 H1 HOH B8585 22.378 39.023 23.129 1.00 0.00 H +HETATM38521 H2 HOH B8585 22.244 39.434 21.678 1.00 0.00 H +HETATM38522 O HOH B8586 15.458 37.043 22.256 1.00 0.00 O +HETATM38523 H1 HOH B8586 14.561 37.261 22.002 1.00 0.00 H +HETATM38524 H2 HOH B8586 15.996 37.357 21.529 1.00 0.00 H +HETATM38525 O HOH B8587 6.750 15.868 26.496 1.00 0.00 O +HETATM38526 H1 HOH B8587 6.277 16.135 25.708 1.00 0.00 H +HETATM38527 H2 HOH B8587 7.549 16.395 26.487 1.00 0.00 H +HETATM38528 O HOH B8588 16.715 35.521 24.180 1.00 0.00 O +HETATM38529 H1 HOH B8588 16.522 36.003 24.983 1.00 0.00 H +HETATM38530 H2 HOH B8588 16.388 36.084 23.478 1.00 0.00 H +HETATM38531 O HOH B8589 8.303 28.597 27.831 1.00 0.00 O +HETATM38532 H1 HOH B8589 8.812 29.144 28.429 1.00 0.00 H +HETATM38533 H2 HOH B8589 8.683 28.767 26.969 1.00 0.00 H +HETATM38534 O HOH B8590 19.595 25.346 22.646 1.00 0.00 O +HETATM38535 H1 HOH B8590 19.746 24.408 22.532 1.00 0.00 H +HETATM38536 H2 HOH B8590 19.011 25.584 21.926 1.00 0.00 H +HETATM38537 O HOH B8591 7.796 14.491 28.945 1.00 0.00 O +HETATM38538 H1 HOH B8591 7.320 14.832 28.188 1.00 0.00 H +HETATM38539 H2 HOH B8591 7.472 15.005 29.684 1.00 0.00 H +HETATM38540 O HOH B8592 15.350 37.884 25.471 1.00 0.00 O +HETATM38541 H1 HOH B8592 15.050 37.876 24.563 1.00 0.00 H +HETATM38542 H2 HOH B8592 14.775 38.512 25.908 1.00 0.00 H +HETATM38543 O HOH B8593 33.681 35.704 29.060 1.00 0.00 O +HETATM38544 H1 HOH B8593 33.877 36.545 29.473 1.00 0.00 H +HETATM38545 H2 HOH B8593 32.727 35.692 28.980 1.00 0.00 H +HETATM38546 O HOH B8594 19.488 16.553 19.325 1.00 0.00 O +HETATM38547 H1 HOH B8594 18.696 17.016 19.049 1.00 0.00 H +HETATM38548 H2 HOH B8594 19.179 15.908 19.961 1.00 0.00 H +HETATM38549 O HOH B8595 16.134 29.681 22.965 1.00 0.00 O +HETATM38550 H1 HOH B8595 15.484 29.328 22.358 1.00 0.00 H +HETATM38551 H2 HOH B8595 15.623 30.192 23.593 1.00 0.00 H +HETATM38552 O HOH B8596 18.719 14.940 21.519 1.00 0.00 O +HETATM38553 H1 HOH B8596 19.311 14.931 22.271 1.00 0.00 H +HETATM38554 H2 HOH B8596 18.026 14.322 21.752 1.00 0.00 H +HETATM38555 O HOH B8597 5.666 31.292 21.554 1.00 0.00 O +HETATM38556 H1 HOH B8597 6.559 30.969 21.438 1.00 0.00 H +HETATM38557 H2 HOH B8597 5.118 30.651 21.100 1.00 0.00 H +HETATM38558 O HOH B8598 21.389 35.696 21.601 1.00 0.00 O +HETATM38559 H1 HOH B8598 21.269 34.914 21.061 1.00 0.00 H +HETATM38560 H2 HOH B8598 20.548 35.813 22.044 1.00 0.00 H +HETATM38561 O HOH B8599 19.846 30.143 30.046 1.00 0.00 O +HETATM38562 H1 HOH B8599 20.089 31.030 29.780 1.00 0.00 H +HETATM38563 H2 HOH B8599 20.673 29.733 30.300 1.00 0.00 H +HETATM38564 O HOH B8600 10.306 32.304 33.440 1.00 0.00 O +HETATM38565 H1 HOH B8600 10.905 33.050 33.471 1.00 0.00 H +HETATM38566 H2 HOH B8600 10.839 31.558 33.716 1.00 0.00 H +HETATM38567 O HOH B8601 11.426 31.211 23.620 1.00 0.00 O +HETATM38568 H1 HOH B8601 12.082 31.594 24.202 1.00 0.00 H +HETATM38569 H2 HOH B8601 10.610 31.249 24.119 1.00 0.00 H +HETATM38570 O HOH B8602 23.113 37.486 24.595 1.00 0.00 O +HETATM38571 H1 HOH B8602 22.267 37.103 24.825 1.00 0.00 H +HETATM38572 H2 HOH B8602 23.500 36.863 23.980 1.00 0.00 H +HETATM38573 O HOH B8603 7.938 28.601 22.379 1.00 0.00 O +HETATM38574 H1 HOH B8603 7.291 28.440 23.067 1.00 0.00 H +HETATM38575 H2 HOH B8603 8.783 28.466 22.808 1.00 0.00 H +HETATM38576 O HOH B8604 19.934 38.596 24.227 1.00 0.00 O +HETATM38577 H1 HOH B8604 20.384 37.961 24.783 1.00 0.00 H +HETATM38578 H2 HOH B8604 19.595 38.078 23.497 1.00 0.00 H +HETATM38579 O HOH B8605 29.947 34.530 30.961 1.00 0.00 O +HETATM38580 H1 HOH B8605 30.525 33.797 30.753 1.00 0.00 H +HETATM38581 H2 HOH B8605 30.177 35.206 30.323 1.00 0.00 H +HETATM38582 O HOH B8606 12.124 28.718 19.235 1.00 0.00 O +HETATM38583 H1 HOH B8606 11.532 29.333 18.802 1.00 0.00 H +HETATM38584 H2 HOH B8606 11.625 27.903 19.290 1.00 0.00 H +HETATM38585 O HOH B8607 12.893 32.903 20.247 1.00 0.00 O +HETATM38586 H1 HOH B8607 13.201 33.666 19.759 1.00 0.00 H +HETATM38587 H2 HOH B8607 13.274 33.006 21.119 1.00 0.00 H +HETATM38588 O HOH B8608 16.004 33.292 33.973 1.00 0.00 O +HETATM38589 H1 HOH B8608 15.256 33.021 34.505 1.00 0.00 H +HETATM38590 H2 HOH B8608 16.142 32.565 33.365 1.00 0.00 H +HETATM38591 O HOH B8609 21.073 34.915 30.869 1.00 0.00 O +HETATM38592 H1 HOH B8609 21.874 35.025 30.357 1.00 0.00 H +HETATM38593 H2 HOH B8609 20.709 34.082 30.569 1.00 0.00 H +HETATM38594 O HOH B8610 14.795 15.252 22.603 1.00 0.00 O +HETATM38595 H1 HOH B8610 14.479 15.485 21.730 1.00 0.00 H +HETATM38596 H2 HOH B8610 15.047 14.332 22.530 1.00 0.00 H +HETATM38597 O HOH B8611 9.901 29.961 29.424 1.00 0.00 O +HETATM38598 H1 HOH B8611 9.472 30.770 29.701 1.00 0.00 H +HETATM38599 H2 HOH B8611 10.662 29.884 30.000 1.00 0.00 H +HETATM38600 O HOH B8612 9.807 27.595 25.784 1.00 0.00 O +HETATM38601 H1 HOH B8612 9.859 27.976 24.908 1.00 0.00 H +HETATM38602 H2 HOH B8612 9.220 26.846 25.686 1.00 0.00 H +HETATM38603 O HOH B8613 16.792 39.177 30.954 1.00 0.00 O +HETATM38604 H1 HOH B8613 17.588 38.836 31.362 1.00 0.00 H +HETATM38605 H2 HOH B8613 16.457 39.820 31.580 1.00 0.00 H +HETATM38606 O HOH B8614 16.899 39.238 17.609 1.00 0.00 O +HETATM38607 H1 HOH B8614 16.772 38.915 16.717 1.00 0.00 H +HETATM38608 H2 HOH B8614 16.354 40.024 17.659 1.00 0.00 H +HETATM38609 O HOH B8615 12.333 34.681 23.879 1.00 0.00 O +HETATM38610 H1 HOH B8615 12.942 34.198 23.321 1.00 0.00 H +HETATM38611 H2 HOH B8615 11.680 35.033 23.274 1.00 0.00 H +HETATM38612 O HOH B8616 12.541 35.870 29.872 1.00 0.00 O +HETATM38613 H1 HOH B8616 12.389 36.806 30.000 1.00 0.00 H +HETATM38614 H2 HOH B8616 13.489 35.768 29.956 1.00 0.00 H +HETATM38615 O HOH B8617 15.597 35.319 28.370 1.00 0.00 O +HETATM38616 H1 HOH B8617 15.689 36.018 29.018 1.00 0.00 H +HETATM38617 H2 HOH B8617 15.159 35.737 27.628 1.00 0.00 H +HETATM38618 O HOH B8618 18.484 11.866 26.463 1.00 0.00 O +HETATM38619 H1 HOH B8618 19.262 11.370 26.719 1.00 0.00 H +HETATM38620 H2 HOH B8618 18.267 12.388 27.235 1.00 0.00 H +HETATM38621 O HOH B8619 16.534 32.086 18.800 1.00 0.00 O +HETATM38622 H1 HOH B8619 16.499 31.202 18.434 1.00 0.00 H +HETATM38623 H2 HOH B8619 16.062 32.627 18.167 1.00 0.00 H +HETATM38624 O HOH B8620 21.481 33.697 24.794 1.00 0.00 O +HETATM38625 H1 HOH B8620 21.542 33.587 23.845 1.00 0.00 H +HETATM38626 H2 HOH B8620 22.385 33.824 25.080 1.00 0.00 H +HETATM38627 O HOH B8621 9.993 32.376 27.760 1.00 0.00 O +HETATM38628 H1 HOH B8621 9.454 32.826 28.411 1.00 0.00 H +HETATM38629 H2 HOH B8621 10.684 33.003 27.546 1.00 0.00 H +HETATM38630 O HOH B8622 17.258 33.073 28.080 1.00 0.00 O +HETATM38631 H1 HOH B8622 17.542 33.067 27.166 1.00 0.00 H +HETATM38632 H2 HOH B8622 16.578 33.746 28.116 1.00 0.00 H +HETATM38633 O HOH B8623 8.936 32.163 31.029 1.00 0.00 O +HETATM38634 H1 HOH B8623 9.273 32.919 30.548 1.00 0.00 H +HETATM38635 H2 HOH B8623 9.446 32.146 31.839 1.00 0.00 H +HETATM38636 O HOH B8624 25.714 12.846 18.273 1.00 0.00 O +HETATM38637 H1 HOH B8624 26.061 12.162 17.700 1.00 0.00 H +HETATM38638 H2 HOH B8624 24.853 12.522 18.538 1.00 0.00 H +HETATM38639 O HOH B8625 24.849 38.716 26.162 1.00 0.00 O +HETATM38640 H1 HOH B8625 24.310 39.104 26.851 1.00 0.00 H +HETATM38641 H2 HOH B8625 24.226 38.476 25.476 1.00 0.00 H +HETATM38642 O HOH B8626 6.410 26.501 32.772 1.00 0.00 O +HETATM38643 H1 HOH B8626 5.806 26.067 33.375 1.00 0.00 H +HETATM38644 H2 HOH B8626 5.935 27.276 32.473 1.00 0.00 H +HETATM38645 O HOH B8627 12.367 33.992 26.840 1.00 0.00 O +HETATM38646 H1 HOH B8627 12.467 34.900 27.125 1.00 0.00 H +HETATM38647 H2 HOH B8627 12.497 34.022 25.892 1.00 0.00 H +HETATM38648 O HOH B8628 16.061 11.258 32.577 1.00 0.00 O +HETATM38649 H1 HOH B8628 16.227 11.286 33.520 1.00 0.00 H +HETATM38650 H2 HOH B8628 16.336 12.118 32.260 1.00 0.00 H +HETATM38651 O HOH B8629 31.966 18.335 31.562 1.00 0.00 O +HETATM38652 H1 HOH B8629 31.560 19.202 31.582 1.00 0.00 H +HETATM38653 H2 HOH B8629 31.228 17.725 31.555 1.00 0.00 H +HETATM38654 O HOH B8630 8.734 31.760 25.035 1.00 0.00 O +HETATM38655 H1 HOH B8630 9.047 32.517 25.531 1.00 0.00 H +HETATM38656 H2 HOH B8630 7.780 31.837 25.056 1.00 0.00 H +HETATM38657 O HOH B8631 12.690 31.264 26.132 1.00 0.00 O +HETATM38658 H1 HOH B8631 12.891 32.026 26.676 1.00 0.00 H +HETATM38659 H2 HOH B8631 12.177 30.691 26.702 1.00 0.00 H +HETATM38660 O HOH B8632 17.694 38.701 26.559 1.00 0.00 O +HETATM38661 H1 HOH B8632 16.856 38.353 26.253 1.00 0.00 H +HETATM38662 H2 HOH B8632 18.149 38.967 25.760 1.00 0.00 H +HETATM38663 O HOH B8633 16.898 35.909 33.381 1.00 0.00 O +HETATM38664 H1 HOH B8633 17.522 35.839 32.659 1.00 0.00 H +HETATM38665 H2 HOH B8633 16.898 35.040 33.784 1.00 0.00 H +HETATM38666 O HOH B8634 16.494 28.286 19.619 1.00 0.00 O +HETATM38667 H1 HOH B8634 16.300 29.218 19.724 1.00 0.00 H +HETATM38668 H2 HOH B8634 17.190 28.113 20.254 1.00 0.00 H +HETATM38669 O HOH B8635 19.272 10.257 18.702 1.00 0.00 O +HETATM38670 H1 HOH B8635 18.491 10.034 18.196 1.00 0.00 H +HETATM38671 H2 HOH B8635 19.277 11.214 18.728 1.00 0.00 H +HETATM38672 O HOH B8636 8.802 10.397 21.429 1.00 0.00 O +HETATM38673 H1 HOH B8636 9.757 10.464 21.423 1.00 0.00 H +HETATM38674 H2 HOH B8636 8.506 11.222 21.813 1.00 0.00 H +HETATM38675 O HOH B8637 15.049 31.269 24.829 1.00 0.00 O +HETATM38676 H1 HOH B8637 14.445 31.296 25.571 1.00 0.00 H +HETATM38677 H2 HOH B8637 15.839 31.707 25.147 1.00 0.00 H +HETATM38678 O HOH B8638 34.483 33.727 27.317 1.00 0.00 O +HETATM38679 H1 HOH B8638 33.761 33.104 27.227 1.00 0.00 H +HETATM38680 H2 HOH B8638 34.174 34.361 27.964 1.00 0.00 H +HETATM38681 O HOH B8639 13.622 31.136 31.515 1.00 0.00 O +HETATM38682 H1 HOH B8639 14.520 31.146 31.846 1.00 0.00 H +HETATM38683 H2 HOH B8639 13.606 31.816 30.842 1.00 0.00 H +HETATM38684 O HOH B8640 31.092 34.985 25.438 1.00 0.00 O +HETATM38685 H1 HOH B8640 30.205 35.233 25.179 1.00 0.00 H +HETATM38686 H2 HOH B8640 31.529 34.764 24.615 1.00 0.00 H +HETATM38687 O HOH B8641 18.579 11.119 29.390 1.00 0.00 O +HETATM38688 H1 HOH B8641 19.202 10.419 29.587 1.00 0.00 H +HETATM38689 H2 HOH B8641 17.735 10.778 29.685 1.00 0.00 H +HETATM38690 O HOH B8642 35.471 36.710 25.804 1.00 0.00 O +HETATM38691 H1 HOH B8642 34.865 36.012 25.551 1.00 0.00 H +HETATM38692 H2 HOH B8642 36.060 36.298 26.436 1.00 0.00 H +HETATM38693 O HOH B8643 18.902 35.835 22.419 1.00 0.00 O +HETATM38694 H1 HOH B8643 18.706 35.669 23.341 1.00 0.00 H +HETATM38695 H2 HOH B8643 18.141 35.498 21.947 1.00 0.00 H +HETATM38696 O HOH B8644 19.596 33.010 29.606 1.00 0.00 O +HETATM38697 H1 HOH B8644 18.689 32.932 29.308 1.00 0.00 H +HETATM38698 H2 HOH B8644 20.103 33.126 28.803 1.00 0.00 H +HETATM38699 O HOH B8645 22.294 22.097 18.052 1.00 0.00 O +HETATM38700 H1 HOH B8645 21.772 22.852 17.779 1.00 0.00 H +HETATM38701 H2 HOH B8645 21.860 21.779 18.844 1.00 0.00 H +HETATM38702 O HOH B8646 20.129 22.666 22.727 1.00 0.00 O +HETATM38703 H1 HOH B8646 20.001 22.488 23.659 1.00 0.00 H +HETATM38704 H2 HOH B8646 19.246 22.655 22.357 1.00 0.00 H +HETATM38705 O HOH B8647 16.524 29.564 26.792 1.00 0.00 O +HETATM38706 H1 HOH B8647 15.732 29.621 27.326 1.00 0.00 H +HETATM38707 H2 HOH B8647 17.238 29.747 27.403 1.00 0.00 H +HETATM38708 O HOH B8648 24.654 24.512 22.461 1.00 0.00 O +HETATM38709 H1 HOH B8648 24.807 25.355 22.887 1.00 0.00 H +HETATM38710 H2 HOH B8648 24.450 23.914 23.180 1.00 0.00 H +HETATM38711 O HOH B8649 12.397 38.287 31.088 1.00 0.00 O +HETATM38712 H1 HOH B8649 12.988 39.020 31.262 1.00 0.00 H +HETATM38713 H2 HOH B8649 11.592 38.512 31.554 1.00 0.00 H +HETATM38714 O HOH B8650 32.981 10.124 29.688 1.00 0.00 O +HETATM38715 H1 HOH B8650 33.138 9.487 30.385 1.00 0.00 H +HETATM38716 H2 HOH B8650 33.565 10.854 29.894 1.00 0.00 H +HETATM38717 O HOH B8651 17.741 28.163 24.592 1.00 0.00 O +HETATM38718 H1 HOH B8651 17.373 28.391 25.446 1.00 0.00 H +HETATM38719 H2 HOH B8651 17.193 28.632 23.962 1.00 0.00 H +HETATM38720 O HOH B8652 30.291 29.389 29.340 1.00 0.00 O +HETATM38721 H1 HOH B8652 30.533 28.680 29.935 1.00 0.00 H +HETATM38722 H2 HOH B8652 29.819 28.955 28.629 1.00 0.00 H +HETATM38723 O HOH B8653 7.082 39.525 32.748 1.00 0.00 O +HETATM38724 H1 HOH B8653 7.061 40.476 32.859 1.00 0.00 H +HETATM38725 H2 HOH B8653 7.913 39.354 32.305 1.00 0.00 H +HETATM38726 O HOH B8654 30.848 24.680 18.208 1.00 0.00 O +HETATM38727 H1 HOH B8654 30.946 23.900 17.661 1.00 0.00 H +HETATM38728 H2 HOH B8654 30.065 25.115 17.867 1.00 0.00 H +HETATM38729 O HOH B8655 24.496 37.424 20.204 1.00 0.00 O +HETATM38730 H1 HOH B8655 25.355 37.142 20.517 1.00 0.00 H +HETATM38731 H2 HOH B8655 23.881 37.091 20.857 1.00 0.00 H +HETATM38732 O HOH B8656 16.830 38.577 20.324 1.00 0.00 O +HETATM38733 H1 HOH B8656 16.840 39.408 20.800 1.00 0.00 H +HETATM38734 H2 HOH B8656 17.233 38.780 19.479 1.00 0.00 H +HETATM38735 O HOH B8657 15.839 38.248 28.817 1.00 0.00 O +HETATM38736 H1 HOH B8657 16.636 38.110 28.305 1.00 0.00 H +HETATM38737 H2 HOH B8657 16.151 38.418 29.706 1.00 0.00 H +HETATM38738 O HOH B8658 7.309 38.264 24.437 1.00 0.00 O +HETATM38739 H1 HOH B8658 7.978 37.755 23.981 1.00 0.00 H +HETATM38740 H2 HOH B8658 6.524 37.718 24.399 1.00 0.00 H +HETATM38741 O HOH B8659 31.552 32.575 30.059 1.00 0.00 O +HETATM38742 H1 HOH B8659 31.356 32.558 29.122 1.00 0.00 H +HETATM38743 H2 HOH B8659 31.710 31.660 30.289 1.00 0.00 H +HETATM38744 O HOH B8660 24.938 36.491 30.887 1.00 0.00 O +HETATM38745 H1 HOH B8660 25.239 36.689 31.774 1.00 0.00 H +HETATM38746 H2 HOH B8660 24.990 35.537 30.823 1.00 0.00 H +HETATM38747 O HOH B8661 8.982 34.523 25.921 1.00 0.00 O +HETATM38748 H1 HOH B8661 9.384 35.359 26.156 1.00 0.00 H +HETATM38749 H2 HOH B8661 8.146 34.763 25.520 1.00 0.00 H +HETATM38750 O HOH B8662 7.041 36.569 17.251 1.00 0.00 O +HETATM38751 H1 HOH B8662 7.817 36.882 16.786 1.00 0.00 H +HETATM38752 H2 HOH B8662 6.863 35.710 16.869 1.00 0.00 H +HETATM38753 O HOH B8663 35.237 37.682 32.178 1.00 0.00 O +HETATM38754 H1 HOH B8663 35.733 36.948 31.814 1.00 0.00 H +HETATM38755 H2 HOH B8663 35.893 38.361 32.336 1.00 0.00 H +HETATM38756 O HOH B8664 27.994 24.444 25.543 1.00 0.00 O +HETATM38757 H1 HOH B8664 27.368 24.480 26.266 1.00 0.00 H +HETATM38758 H2 HOH B8664 28.766 24.906 25.871 1.00 0.00 H +HETATM38759 O HOH B8665 7.140 28.874 30.461 1.00 0.00 O +HETATM38760 H1 HOH B8665 6.450 29.259 29.921 1.00 0.00 H +HETATM38761 H2 HOH B8665 7.633 28.317 29.858 1.00 0.00 H +HETATM38762 O HOH B8666 18.908 31.866 32.467 1.00 0.00 O +HETATM38763 H1 HOH B8666 17.956 31.773 32.492 1.00 0.00 H +HETATM38764 H2 HOH B8666 19.148 31.640 31.569 1.00 0.00 H +HETATM38765 O HOH B8667 18.584 31.180 23.219 1.00 0.00 O +HETATM38766 H1 HOH B8667 19.114 31.620 22.554 1.00 0.00 H +HETATM38767 H2 HOH B8667 18.031 30.575 22.724 1.00 0.00 H +HETATM38768 O HOH B8668 9.069 15.995 18.760 1.00 0.00 O +HETATM38769 H1 HOH B8668 9.631 16.662 18.365 1.00 0.00 H +HETATM38770 H2 HOH B8668 9.604 15.613 19.456 1.00 0.00 H +HETATM38771 O HOH B8669 22.640 33.412 16.954 1.00 0.00 O +HETATM38772 H1 HOH B8669 23.095 34.182 17.295 1.00 0.00 H +HETATM38773 H2 HOH B8669 21.769 33.732 16.718 1.00 0.00 H +HETATM38774 O HOH B8670 23.887 22.412 24.291 1.00 0.00 O +HETATM38775 H1 HOH B8670 23.335 21.784 23.825 1.00 0.00 H +HETATM38776 H2 HOH B8670 23.287 22.864 24.884 1.00 0.00 H +HETATM38777 O HOH B8671 5.765 13.373 22.692 1.00 0.00 O +HETATM38778 H1 HOH B8671 5.620 12.459 22.450 1.00 0.00 H +HETATM38779 H2 HOH B8671 5.701 13.381 23.647 1.00 0.00 H +HETATM38780 O HOH B8672 10.376 36.244 18.936 1.00 0.00 O +HETATM38781 H1 HOH B8672 10.459 35.523 19.560 1.00 0.00 H +HETATM38782 H2 HOH B8672 9.556 36.675 19.174 1.00 0.00 H +HETATM38783 O HOH B8673 14.904 36.277 31.558 1.00 0.00 O +HETATM38784 H1 HOH B8673 15.359 36.071 32.374 1.00 0.00 H +HETATM38785 H2 HOH B8673 14.737 37.219 31.607 1.00 0.00 H +HETATM38786 O HOH B8674 22.039 37.745 32.895 1.00 0.00 O +HETATM38787 H1 HOH B8674 22.421 38.267 33.599 1.00 0.00 H +HETATM38788 H2 HOH B8674 22.610 37.902 32.142 1.00 0.00 H +HETATM38789 O HOH B8675 11.146 30.678 17.489 1.00 0.00 O +HETATM38790 H1 HOH B8675 10.241 30.717 17.179 1.00 0.00 H +HETATM38791 H2 HOH B8675 11.497 31.551 17.315 1.00 0.00 H +HETATM38792 O HOH B8676 16.265 30.889 32.603 1.00 0.00 O +HETATM38793 H1 HOH B8676 16.679 30.140 33.031 1.00 0.00 H +HETATM38794 H2 HOH B8676 16.517 30.810 31.683 1.00 0.00 H +HETATM38795 O HOH B8677 22.011 34.842 33.378 1.00 0.00 O +HETATM38796 H1 HOH B8677 21.609 34.793 32.511 1.00 0.00 H +HETATM38797 H2 HOH B8677 22.322 35.744 33.448 1.00 0.00 H +HETATM38798 O HOH B8678 14.361 35.100 19.639 1.00 0.00 O +HETATM38799 H1 HOH B8678 15.081 35.170 19.013 1.00 0.00 H +HETATM38800 H2 HOH B8678 13.921 35.949 19.594 1.00 0.00 H +HETATM38801 O HOH B8679 14.112 22.471 29.630 1.00 0.00 O +HETATM38802 H1 HOH B8679 14.386 23.025 28.900 1.00 0.00 H +HETATM38803 H2 HOH B8679 14.877 21.927 29.819 1.00 0.00 H +HETATM38804 O HOH B8680 10.497 31.820 21.348 1.00 0.00 O +HETATM38805 H1 HOH B8680 11.112 32.151 20.693 1.00 0.00 H +HETATM38806 H2 HOH B8680 11.016 31.749 22.150 1.00 0.00 H +HETATM38807 O HOH B8681 6.812 33.682 19.137 1.00 0.00 O +HETATM38808 H1 HOH B8681 7.332 33.186 18.505 1.00 0.00 H +HETATM38809 H2 HOH B8681 7.250 33.536 19.975 1.00 0.00 H +HETATM38810 O HOH B8682 32.129 33.224 20.745 1.00 0.00 O +HETATM38811 H1 HOH B8682 32.896 33.110 20.184 1.00 0.00 H +HETATM38812 H2 HOH B8682 31.781 34.082 20.504 1.00 0.00 H +HETATM38813 O HOH B8683 24.115 17.842 18.462 1.00 0.00 O +HETATM38814 H1 HOH B8683 24.828 18.196 18.993 1.00 0.00 H +HETATM38815 H2 HOH B8683 23.679 18.614 18.100 1.00 0.00 H +HETATM38816 O HOH B8684 20.081 30.724 20.633 1.00 0.00 O +HETATM38817 H1 HOH B8684 19.996 30.581 19.690 1.00 0.00 H +HETATM38818 H2 HOH B8684 20.651 30.016 20.932 1.00 0.00 H +HETATM38819 O HOH B8685 21.426 38.537 20.108 1.00 0.00 O +HETATM38820 H1 HOH B8685 21.290 37.611 19.908 1.00 0.00 H +HETATM38821 H2 HOH B8685 20.758 38.994 19.597 1.00 0.00 H +HETATM38822 O HOH B8686 14.714 10.990 18.030 1.00 0.00 O +HETATM38823 H1 HOH B8686 14.030 10.320 18.006 1.00 0.00 H +HETATM38824 H2 HOH B8686 14.301 11.768 17.657 1.00 0.00 H +HETATM38825 O HOH B8687 13.661 38.982 27.392 1.00 0.00 O +HETATM38826 H1 HOH B8687 14.240 38.660 28.082 1.00 0.00 H +HETATM38827 H2 HOH B8687 13.139 39.663 27.816 1.00 0.00 H +HETATM38828 O HOH B8688 18.461 26.675 30.720 1.00 0.00 O +HETATM38829 H1 HOH B8688 18.093 25.795 30.792 1.00 0.00 H +HETATM38830 H2 HOH B8688 17.822 27.160 30.197 1.00 0.00 H +HETATM38831 O HOH B8689 20.299 17.610 22.210 1.00 0.00 O +HETATM38832 H1 HOH B8689 20.991 17.489 21.560 1.00 0.00 H +HETATM38833 H2 HOH B8689 20.028 16.721 22.439 1.00 0.00 H +HETATM38834 O HOH B8690 17.871 16.160 24.732 1.00 0.00 O +HETATM38835 H1 HOH B8690 18.692 15.733 24.489 1.00 0.00 H +HETATM38836 H2 HOH B8690 17.205 15.716 24.207 1.00 0.00 H +HETATM38837 O HOH B8691 30.589 24.931 23.270 1.00 0.00 O +HETATM38838 H1 HOH B8691 29.700 25.158 22.996 1.00 0.00 H +HETATM38839 H2 HOH B8691 31.120 25.684 23.012 1.00 0.00 H +HETATM38840 O HOH B8692 25.005 17.360 29.647 1.00 0.00 O +HETATM38841 H1 HOH B8692 25.192 17.793 28.814 1.00 0.00 H +HETATM38842 H2 HOH B8692 24.608 18.042 30.189 1.00 0.00 H +HETATM38843 O HOH B8693 29.065 17.914 31.455 1.00 0.00 O +HETATM38844 H1 HOH B8693 28.691 18.282 30.654 1.00 0.00 H +HETATM38845 H2 HOH B8693 28.699 17.031 31.507 1.00 0.00 H +HETATM38846 O HOH B8694 33.107 13.808 27.508 1.00 0.00 O +HETATM38847 H1 HOH B8694 32.965 14.108 26.611 1.00 0.00 H +HETATM38848 H2 HOH B8694 33.342 12.884 27.419 1.00 0.00 H +HETATM38849 O HOH B8695 29.470 17.725 27.988 1.00 0.00 O +HETATM38850 H1 HOH B8695 28.893 18.299 27.485 1.00 0.00 H +HETATM38851 H2 HOH B8695 30.131 17.438 27.358 1.00 0.00 H +HETATM38852 O HOH B8696 29.768 11.164 27.797 1.00 0.00 O +HETATM38853 H1 HOH B8696 28.852 11.283 28.047 1.00 0.00 H +HETATM38854 H2 HOH B8696 29.738 10.556 27.059 1.00 0.00 H +HETATM38855 O HOH B8697 25.016 21.838 18.563 1.00 0.00 O +HETATM38856 H1 HOH B8697 24.073 21.933 18.428 1.00 0.00 H +HETATM38857 H2 HOH B8697 25.189 20.911 18.396 1.00 0.00 H +HETATM38858 O HOH B8698 24.251 14.704 29.363 1.00 0.00 O +HETATM38859 H1 HOH B8698 24.821 14.297 28.710 1.00 0.00 H +HETATM38860 H2 HOH B8698 24.625 15.575 29.499 1.00 0.00 H +HETATM38861 O HOH B8699 33.849 33.137 31.723 1.00 0.00 O +HETATM38862 H1 HOH B8699 33.192 33.267 31.040 1.00 0.00 H +HETATM38863 H2 HOH B8699 34.664 32.979 31.245 1.00 0.00 H +HETATM38864 O HOH B8700 33.389 12.599 20.804 1.00 0.00 O +HETATM38865 H1 HOH B8700 33.844 11.832 20.456 1.00 0.00 H +HETATM38866 H2 HOH B8700 32.669 12.749 20.192 1.00 0.00 H +HETATM38867 O HOH B8701 21.498 16.831 17.515 1.00 0.00 O +HETATM38868 H1 HOH B8701 20.831 16.666 18.182 1.00 0.00 H +HETATM38869 H2 HOH B8701 22.085 17.471 17.916 1.00 0.00 H +HETATM38870 O HOH B8702 31.568 15.250 31.623 1.00 0.00 O +HETATM38871 H1 HOH B8702 31.787 15.653 30.783 1.00 0.00 H +HETATM38872 H2 HOH B8702 31.391 14.334 31.411 1.00 0.00 H +HETATM38873 O HOH B8703 31.079 16.784 22.354 1.00 0.00 O +HETATM38874 H1 HOH B8703 30.514 16.021 22.233 1.00 0.00 H +HETATM38875 H2 HOH B8703 31.392 16.993 21.473 1.00 0.00 H +HETATM38876 O HOH B8704 6.091 32.705 30.113 1.00 0.00 O +HETATM38877 H1 HOH B8704 5.841 31.797 29.943 1.00 0.00 H +HETATM38878 H2 HOH B8704 6.988 32.650 30.442 1.00 0.00 H +HETATM38879 O HOH B8705 24.094 33.618 26.043 1.00 0.00 O +HETATM38880 H1 HOH B8705 24.466 34.430 25.701 1.00 0.00 H +HETATM38881 H2 HOH B8705 24.543 32.925 25.559 1.00 0.00 H +HETATM38882 O HOH B8706 22.336 16.820 20.741 1.00 0.00 O +HETATM38883 H1 HOH B8706 22.825 17.329 20.094 1.00 0.00 H +HETATM38884 H2 HOH B8706 22.413 15.914 20.441 1.00 0.00 H +HETATM38885 O HOH B8707 11.059 18.739 30.201 1.00 0.00 O +HETATM38886 H1 HOH B8707 10.173 18.658 30.553 1.00 0.00 H +HETATM38887 H2 HOH B8707 11.035 19.537 29.672 1.00 0.00 H +HETATM38888 O HOH B8708 35.161 10.514 20.231 1.00 0.00 O +HETATM38889 H1 HOH B8708 35.824 10.577 19.544 1.00 0.00 H +HETATM38890 H2 HOH B8708 34.771 9.648 20.109 1.00 0.00 H +HETATM38891 O HOH B8709 24.749 21.135 30.691 1.00 0.00 O +HETATM38892 H1 HOH B8709 24.359 21.213 29.820 1.00 0.00 H +HETATM38893 H2 HOH B8709 24.391 21.874 31.182 1.00 0.00 H +HETATM38894 O HOH B8710 6.871 35.196 27.944 1.00 0.00 O +HETATM38895 H1 HOH B8710 7.512 34.613 27.537 1.00 0.00 H +HETATM38896 H2 HOH B8710 6.069 34.676 27.992 1.00 0.00 H +HETATM38897 O HOH B8711 6.187 13.251 18.961 1.00 0.00 O +HETATM38898 H1 HOH B8711 6.532 13.756 18.225 1.00 0.00 H +HETATM38899 H2 HOH B8711 5.248 13.184 18.787 1.00 0.00 H +HETATM38900 O HOH B8712 31.081 32.815 23.202 1.00 0.00 O +HETATM38901 H1 HOH B8712 31.792 32.406 23.696 1.00 0.00 H +HETATM38902 H2 HOH B8712 31.454 32.979 22.336 1.00 0.00 H +HETATM38903 O HOH B8713 25.457 21.976 21.695 1.00 0.00 O +HETATM38904 H1 HOH B8713 25.916 22.136 22.519 1.00 0.00 H +HETATM38905 H2 HOH B8713 25.183 22.844 21.400 1.00 0.00 H +HETATM38906 O HOH B8714 31.189 20.946 32.330 1.00 0.00 O +HETATM38907 H1 HOH B8714 30.747 20.411 32.989 1.00 0.00 H +HETATM38908 H2 HOH B8714 30.487 21.456 31.925 1.00 0.00 H +HETATM38909 O HOH B8715 7.324 24.377 22.509 1.00 0.00 O +HETATM38910 H1 HOH B8715 6.702 24.327 21.782 1.00 0.00 H +HETATM38911 H2 HOH B8715 7.390 23.478 22.830 1.00 0.00 H +HETATM38912 O HOH B8716 27.254 29.301 18.058 1.00 0.00 O +HETATM38913 H1 HOH B8716 28.032 28.897 18.441 1.00 0.00 H +HETATM38914 H2 HOH B8716 27.014 29.993 18.674 1.00 0.00 H +HETATM38915 O HOH B8717 34.846 33.580 22.693 1.00 0.00 O +HETATM38916 H1 HOH B8717 34.994 34.133 21.926 1.00 0.00 H +HETATM38917 H2 HOH B8717 35.059 32.695 22.396 1.00 0.00 H +HETATM38918 O HOH B8718 26.895 10.570 25.438 1.00 0.00 O +HETATM38919 H1 HOH B8718 27.028 10.914 26.321 1.00 0.00 H +HETATM38920 H2 HOH B8718 26.220 9.899 25.542 1.00 0.00 H +HETATM38921 O HOH B8719 32.683 30.165 30.388 1.00 0.00 O +HETATM38922 H1 HOH B8719 31.834 29.880 30.051 1.00 0.00 H +HETATM38923 H2 HOH B8719 33.061 29.379 30.782 1.00 0.00 H +HETATM38924 O HOH B8720 28.991 14.859 28.670 1.00 0.00 O +HETATM38925 H1 HOH B8720 29.393 15.695 28.432 1.00 0.00 H +HETATM38926 H2 HOH B8720 29.732 14.279 28.848 1.00 0.00 H +HETATM38927 O HOH B8721 28.160 33.727 33.124 1.00 0.00 O +HETATM38928 H1 HOH B8721 28.948 33.640 33.660 1.00 0.00 H +HETATM38929 H2 HOH B8721 28.487 33.881 32.238 1.00 0.00 H +HETATM38930 O HOH B8722 5.802 21.647 28.461 1.00 0.00 O +HETATM38931 H1 HOH B8722 6.069 21.419 29.351 1.00 0.00 H +HETATM38932 H2 HOH B8722 6.528 22.167 28.118 1.00 0.00 H +HETATM38933 O HOH B8723 31.365 28.960 25.035 1.00 0.00 O +HETATM38934 H1 HOH B8723 30.478 28.942 25.394 1.00 0.00 H +HETATM38935 H2 HOH B8723 31.815 28.238 25.472 1.00 0.00 H +HETATM38936 O HOH B8724 22.282 19.383 23.955 1.00 0.00 O +HETATM38937 H1 HOH B8724 21.914 18.916 23.204 1.00 0.00 H +HETATM38938 H2 HOH B8724 23.186 19.075 24.010 1.00 0.00 H +HETATM38939 O HOH B8725 23.971 35.561 22.898 1.00 0.00 O +HETATM38940 H1 HOH B8725 24.494 34.814 22.606 1.00 0.00 H +HETATM38941 H2 HOH B8725 23.225 35.580 22.299 1.00 0.00 H +HETATM38942 O HOH B8726 10.421 35.627 22.103 1.00 0.00 O +HETATM38943 H1 HOH B8726 9.981 36.451 22.315 1.00 0.00 H +HETATM38944 H2 HOH B8726 9.708 35.009 21.943 1.00 0.00 H +HETATM38945 O HOH B8727 28.870 32.980 27.347 1.00 0.00 O +HETATM38946 H1 HOH B8727 28.599 33.539 26.618 1.00 0.00 H +HETATM38947 H2 HOH B8727 28.179 32.321 27.412 1.00 0.00 H +HETATM38948 O HOH B8728 31.366 36.328 32.855 1.00 0.00 O +HETATM38949 H1 HOH B8728 31.168 35.433 32.581 1.00 0.00 H +HETATM38950 H2 HOH B8728 30.514 36.707 33.071 1.00 0.00 H +HETATM38951 O HOH B8729 5.659 16.149 24.144 1.00 0.00 O +HETATM38952 H1 HOH B8729 5.081 15.708 23.520 1.00 0.00 H +HETATM38953 H2 HOH B8729 6.337 16.551 23.600 1.00 0.00 H +HETATM38954 O HOH B8730 11.039 11.453 30.956 1.00 0.00 O +HETATM38955 H1 HOH B8730 11.981 11.360 30.809 1.00 0.00 H +HETATM38956 H2 HOH B8730 10.748 12.059 30.275 1.00 0.00 H +HETATM38957 O HOH B8731 17.669 13.603 17.164 1.00 0.00 O +HETATM38958 H1 HOH B8731 17.077 14.326 16.957 1.00 0.00 H +HETATM38959 H2 HOH B8731 18.344 13.644 16.486 1.00 0.00 H +HETATM38960 O HOH B8732 26.862 11.544 27.905 1.00 0.00 O +HETATM38961 H1 HOH B8732 26.685 11.562 28.845 1.00 0.00 H +HETATM38962 H2 HOH B8732 26.726 12.447 27.618 1.00 0.00 H +HETATM38963 O HOH B8733 27.745 16.038 33.316 1.00 0.00 O +HETATM38964 H1 HOH B8733 27.204 16.632 33.836 1.00 0.00 H +HETATM38965 H2 HOH B8733 27.309 15.998 32.465 1.00 0.00 H +HETATM38966 O HOH B8734 33.623 11.358 26.151 1.00 0.00 O +HETATM38967 H1 HOH B8734 33.297 10.588 26.616 1.00 0.00 H +HETATM38968 H2 HOH B8734 33.214 11.308 25.287 1.00 0.00 H +HETATM38969 O HOH B8735 9.813 29.075 32.417 1.00 0.00 O +HETATM38970 H1 HOH B8735 8.903 29.273 32.196 1.00 0.00 H +HETATM38971 H2 HOH B8735 9.865 29.207 33.363 1.00 0.00 H +HETATM38972 O HOH B8736 28.600 39.585 23.535 1.00 0.00 O +HETATM38973 H1 HOH B8736 27.946 39.922 24.147 1.00 0.00 H +HETATM38974 H2 HOH B8736 29.272 39.193 24.094 1.00 0.00 H +HETATM38975 O HOH B8737 35.660 19.170 24.202 1.00 0.00 O +HETATM38976 H1 HOH B8737 34.724 19.068 24.374 1.00 0.00 H +HETATM38977 H2 HOH B8737 35.800 18.725 23.367 1.00 0.00 H +HETATM38978 O HOH B8738 17.768 17.270 29.077 1.00 0.00 O +HETATM38979 H1 HOH B8738 18.708 17.245 28.898 1.00 0.00 H +HETATM38980 H2 HOH B8738 17.595 16.464 29.563 1.00 0.00 H +HETATM38981 O HOH B8739 27.885 22.176 28.338 1.00 0.00 O +HETATM38982 H1 HOH B8739 27.380 22.968 28.154 1.00 0.00 H +HETATM38983 H2 HOH B8739 27.836 21.667 27.529 1.00 0.00 H +HETATM38984 O HOH B8740 8.265 18.741 25.489 1.00 0.00 O +HETATM38985 H1 HOH B8740 8.688 18.943 26.324 1.00 0.00 H +HETATM38986 H2 HOH B8740 7.399 19.142 25.556 1.00 0.00 H +HETATM38987 O HOH B8741 33.132 15.772 29.531 1.00 0.00 O +HETATM38988 H1 HOH B8741 33.263 14.947 29.063 1.00 0.00 H +HETATM38989 H2 HOH B8741 33.061 16.431 28.840 1.00 0.00 H +HETATM38990 O HOH B8742 11.694 13.319 20.190 1.00 0.00 O +HETATM38991 H1 HOH B8742 11.341 14.183 20.404 1.00 0.00 H +HETATM38992 H2 HOH B8742 11.004 12.900 19.675 1.00 0.00 H +HETATM38993 O HOH B8743 25.791 13.063 24.029 1.00 0.00 O +HETATM38994 H1 HOH B8743 26.417 12.497 24.482 1.00 0.00 H +HETATM38995 H2 HOH B8743 25.057 13.144 24.637 1.00 0.00 H +HETATM38996 O HOH B8744 22.476 39.476 27.475 1.00 0.00 O +HETATM38997 H1 HOH B8744 21.949 38.890 28.018 1.00 0.00 H +HETATM38998 H2 HOH B8744 21.907 39.699 26.739 1.00 0.00 H +HETATM38999 O HOH B8745 11.515 20.095 22.219 1.00 0.00 O +HETATM39000 H1 HOH B8745 11.264 20.651 22.957 1.00 0.00 H +HETATM39001 H2 HOH B8745 11.501 20.680 21.462 1.00 0.00 H +HETATM39002 O HOH B8746 21.580 25.759 17.530 1.00 0.00 O +HETATM39003 H1 HOH B8746 20.698 25.421 17.683 1.00 0.00 H +HETATM39004 H2 HOH B8746 22.019 25.067 17.035 1.00 0.00 H +HETATM39005 O HOH B8747 27.793 17.582 25.490 1.00 0.00 O +HETATM39006 H1 HOH B8747 28.707 17.298 25.458 1.00 0.00 H +HETATM39007 H2 HOH B8747 27.756 18.338 24.904 1.00 0.00 H +HETATM39008 O HOH B8748 30.015 20.712 24.093 1.00 0.00 O +HETATM39009 H1 HOH B8748 30.323 21.159 24.881 1.00 0.00 H +HETATM39010 H2 HOH B8748 30.727 20.820 23.462 1.00 0.00 H +HETATM39011 O HOH B8749 26.095 37.412 33.357 1.00 0.00 O +HETATM39012 H1 HOH B8749 25.643 38.222 33.595 1.00 0.00 H +HETATM39013 H2 HOH B8749 25.541 36.715 33.707 1.00 0.00 H +HETATM39014 O HOH B8750 22.808 34.300 28.449 1.00 0.00 O +HETATM39015 H1 HOH B8750 22.762 33.906 27.578 1.00 0.00 H +HETATM39016 H2 HOH B8750 23.505 34.953 28.381 1.00 0.00 H +HETATM39017 O HOH B8751 32.739 17.737 27.614 1.00 0.00 O +HETATM39018 H1 HOH B8751 32.298 18.474 28.037 1.00 0.00 H +HETATM39019 H2 HOH B8751 32.914 18.042 26.723 1.00 0.00 H +HETATM39020 O HOH B8752 30.059 18.047 17.021 1.00 0.00 O +HETATM39021 H1 HOH B8752 30.628 18.647 16.539 1.00 0.00 H +HETATM39022 H2 HOH B8752 30.578 17.783 17.781 1.00 0.00 H +HETATM39023 O HOH B8753 26.074 15.539 22.806 1.00 0.00 O +HETATM39024 H1 HOH B8753 26.318 14.753 23.294 1.00 0.00 H +HETATM39025 H2 HOH B8753 26.909 15.914 22.523 1.00 0.00 H +HETATM39026 O HOH B8754 28.669 35.513 24.603 1.00 0.00 O +HETATM39027 H1 HOH B8754 27.845 35.929 24.350 1.00 0.00 H +HETATM39028 H2 HOH B8754 28.687 34.694 24.108 1.00 0.00 H +HETATM39029 O HOH B8755 20.699 12.924 28.828 1.00 0.00 O +HETATM39030 H1 HOH B8755 21.559 12.516 28.725 1.00 0.00 H +HETATM39031 H2 HOH B8755 20.205 12.310 29.372 1.00 0.00 H +HETATM39032 O HOH B8756 6.883 16.625 31.018 1.00 0.00 O +HETATM39033 H1 HOH B8756 5.995 16.552 31.365 1.00 0.00 H +HETATM39034 H2 HOH B8756 7.176 17.495 31.288 1.00 0.00 H +HETATM39035 O HOH B8757 6.832 28.146 25.014 1.00 0.00 O +HETATM39036 H1 HOH B8757 7.415 28.274 25.763 1.00 0.00 H +HETATM39037 H2 HOH B8757 6.042 27.756 25.388 1.00 0.00 H +HETATM39038 O HOH B8758 30.957 23.317 28.436 1.00 0.00 O +HETATM39039 H1 HOH B8758 30.661 24.045 28.982 1.00 0.00 H +HETATM39040 H2 HOH B8758 31.747 22.997 28.872 1.00 0.00 H +HETATM39041 O HOH B8759 32.740 37.670 31.155 1.00 0.00 O +HETATM39042 H1 HOH B8759 32.258 37.163 31.808 1.00 0.00 H +HETATM39043 H2 HOH B8759 33.638 37.695 31.485 1.00 0.00 H +HETATM39044 O HOH B8760 30.416 11.929 22.754 1.00 0.00 O +HETATM39045 H1 HOH B8760 29.812 11.186 22.767 1.00 0.00 H +HETATM39046 H2 HOH B8760 31.286 11.530 22.759 1.00 0.00 H +HETATM39047 O HOH B8761 25.046 24.982 32.948 1.00 0.00 O +HETATM39048 H1 HOH B8761 25.861 24.487 32.861 1.00 0.00 H +HETATM39049 H2 HOH B8761 25.328 25.868 33.176 1.00 0.00 H +HETATM39050 O HOH B8762 33.394 23.413 20.702 1.00 0.00 O +HETATM39051 H1 HOH B8762 33.367 23.656 21.627 1.00 0.00 H +HETATM39052 H2 HOH B8762 33.529 24.241 20.240 1.00 0.00 H +HETATM39053 O HOH B8763 10.797 24.333 33.233 1.00 0.00 O +HETATM39054 H1 HOH B8763 11.469 24.251 33.909 1.00 0.00 H +HETATM39055 H2 HOH B8763 10.048 24.722 33.684 1.00 0.00 H +HETATM39056 O HOH B8764 30.133 13.600 25.192 1.00 0.00 O +HETATM39057 H1 HOH B8764 30.294 12.940 24.518 1.00 0.00 H +HETATM39058 H2 HOH B8764 30.997 13.777 25.566 1.00 0.00 H +HETATM39059 O HOH B8765 33.520 25.774 18.669 1.00 0.00 O +HETATM39060 H1 HOH B8765 32.691 25.309 18.550 1.00 0.00 H +HETATM39061 H2 HOH B8765 33.898 25.818 17.791 1.00 0.00 H +HETATM39062 O HOH B8766 27.049 15.773 30.581 1.00 0.00 O +HETATM39063 H1 HOH B8766 26.373 16.268 30.118 1.00 0.00 H +HETATM39064 H2 HOH B8766 27.667 15.514 29.897 1.00 0.00 H +HETATM39065 O HOH B8767 23.577 26.989 28.151 1.00 0.00 O +HETATM39066 H1 HOH B8767 23.534 26.053 27.954 1.00 0.00 H +HETATM39067 H2 HOH B8767 24.446 27.112 28.535 1.00 0.00 H +HETATM39068 O HOH B8768 31.109 21.778 26.261 1.00 0.00 O +HETATM39069 H1 HOH B8768 30.748 22.326 26.958 1.00 0.00 H +HETATM39070 H2 HOH B8768 31.908 21.408 26.636 1.00 0.00 H +HETATM39071 O HOH B8769 32.866 14.784 24.916 1.00 0.00 O +HETATM39072 H1 HOH B8769 33.019 15.705 25.129 1.00 0.00 H +HETATM39073 H2 HOH B8769 33.189 14.689 24.020 1.00 0.00 H +HETATM39074 O HOH B8770 22.414 28.235 18.536 1.00 0.00 O +HETATM39075 H1 HOH B8770 22.350 27.344 18.192 1.00 0.00 H +HETATM39076 H2 HOH B8770 23.041 28.670 17.959 1.00 0.00 H +HETATM39077 O HOH B8771 28.887 10.283 31.080 1.00 0.00 O +HETATM39078 H1 HOH B8771 29.332 9.576 30.613 1.00 0.00 H +HETATM39079 H2 HOH B8771 29.577 10.919 31.267 1.00 0.00 H +HETATM39080 O HOH B8772 14.142 28.739 21.549 1.00 0.00 O +HETATM39081 H1 HOH B8772 14.073 27.809 21.765 1.00 0.00 H +HETATM39082 H2 HOH B8772 13.502 28.871 20.850 1.00 0.00 H +HETATM39083 O HOH B8773 6.543 22.012 20.368 1.00 0.00 O +HETATM39084 H1 HOH B8773 6.395 22.674 19.693 1.00 0.00 H +HETATM39085 H2 HOH B8773 5.873 21.348 20.204 1.00 0.00 H +HETATM39086 O HOH B8774 21.890 15.477 28.660 1.00 0.00 O +HETATM39087 H1 HOH B8774 22.784 15.167 28.800 1.00 0.00 H +HETATM39088 H2 HOH B8774 21.355 14.684 28.681 1.00 0.00 H +HETATM39089 O HOH B8775 30.889 12.336 32.005 1.00 0.00 O +HETATM39090 H1 HOH B8775 31.788 12.012 32.069 1.00 0.00 H +HETATM39091 H2 HOH B8775 30.741 12.449 31.066 1.00 0.00 H +HETATM39092 O HOH B8776 31.665 19.584 29.276 1.00 0.00 O +HETATM39093 H1 HOH B8776 31.981 18.916 29.885 1.00 0.00 H +HETATM39094 H2 HOH B8776 30.728 19.652 29.460 1.00 0.00 H +HETATM39095 O HOH B8777 28.649 18.248 20.360 1.00 0.00 O +HETATM39096 H1 HOH B8777 28.843 19.184 20.305 1.00 0.00 H +HETATM39097 H2 HOH B8777 29.066 17.964 21.174 1.00 0.00 H +HETATM39098 O HOH B8778 24.025 11.581 21.362 1.00 0.00 O +HETATM39099 H1 HOH B8778 23.800 10.846 21.932 1.00 0.00 H +HETATM39100 H2 HOH B8778 24.981 11.621 21.389 1.00 0.00 H +HETATM39101 O HOH B8779 35.036 30.279 29.338 1.00 0.00 O +HETATM39102 H1 HOH B8779 34.144 30.287 29.685 1.00 0.00 H +HETATM39103 H2 HOH B8779 34.924 30.265 28.388 1.00 0.00 H +HETATM39104 O HOH B8780 25.538 18.181 26.921 1.00 0.00 O +HETATM39105 H1 HOH B8780 25.538 19.065 26.554 1.00 0.00 H +HETATM39106 H2 HOH B8780 26.242 17.729 26.458 1.00 0.00 H +HETATM39107 O HOH B8781 27.971 27.637 30.583 1.00 0.00 O +HETATM39108 H1 HOH B8781 28.107 28.371 31.181 1.00 0.00 H +HETATM39109 H2 HOH B8781 27.124 27.814 30.173 1.00 0.00 H +HETATM39110 O HOH B8782 6.607 21.598 23.321 1.00 0.00 O +HETATM39111 H1 HOH B8782 6.434 21.383 22.404 1.00 0.00 H +HETATM39112 H2 HOH B8782 6.466 20.776 23.791 1.00 0.00 H +HETATM39113 O HOH B8783 24.173 16.049 25.801 1.00 0.00 O +HETATM39114 H1 HOH B8783 24.315 16.119 24.857 1.00 0.00 H +HETATM39115 H2 HOH B8783 24.487 16.881 26.154 1.00 0.00 H +HETATM39116 O HOH B8784 23.211 11.931 28.554 1.00 0.00 O +HETATM39117 H1 HOH B8784 23.164 11.739 29.491 1.00 0.00 H +HETATM39118 H2 HOH B8784 23.070 11.086 28.129 1.00 0.00 H +HETATM39119 O HOH B8785 28.716 15.859 19.141 1.00 0.00 O +HETATM39120 H1 HOH B8785 28.746 16.777 19.410 1.00 0.00 H +HETATM39121 H2 HOH B8785 28.205 15.862 18.332 1.00 0.00 H +HETATM39122 O HOH B8786 25.058 38.832 17.724 1.00 0.00 O +HETATM39123 H1 HOH B8786 26.015 38.824 17.718 1.00 0.00 H +HETATM39124 H2 HOH B8786 24.818 38.312 18.491 1.00 0.00 H +HETATM39125 O HOH B8787 35.031 31.117 33.658 1.00 0.00 O +HETATM39126 H1 HOH B8787 34.747 31.929 33.238 1.00 0.00 H +HETATM39127 H2 HOH B8787 35.920 31.302 33.960 1.00 0.00 H +HETATM39128 O HOH B8788 35.628 13.126 25.590 1.00 0.00 O +HETATM39129 H1 HOH B8788 34.916 12.501 25.727 1.00 0.00 H +HETATM39130 H2 HOH B8788 35.252 13.974 25.824 1.00 0.00 H +HETATM39131 O HOH B8789 13.551 10.743 23.916 1.00 0.00 O +HETATM39132 H1 HOH B8789 14.014 11.218 24.606 1.00 0.00 H +HETATM39133 H2 HOH B8789 13.240 11.426 23.322 1.00 0.00 H +HETATM39134 O HOH B8790 31.691 16.016 19.728 1.00 0.00 O +HETATM39135 H1 HOH B8790 32.404 16.290 19.151 1.00 0.00 H +HETATM39136 H2 HOH B8790 31.104 15.515 19.162 1.00 0.00 H +HETATM39137 O HOH B8791 31.040 30.629 18.387 1.00 0.00 O +HETATM39138 H1 HOH B8791 31.128 30.814 17.452 1.00 0.00 H +HETATM39139 H2 HOH B8791 31.852 30.179 18.620 1.00 0.00 H +HETATM39140 O HOH B8792 35.033 19.591 18.071 1.00 0.00 O +HETATM39141 H1 HOH B8792 35.411 19.431 17.207 1.00 0.00 H +HETATM39142 H2 HOH B8792 34.516 18.806 18.256 1.00 0.00 H +HETATM39143 O HOH B8793 27.392 23.175 19.239 1.00 0.00 O +HETATM39144 H1 HOH B8793 27.402 23.521 18.347 1.00 0.00 H +HETATM39145 H2 HOH B8793 26.584 22.664 19.289 1.00 0.00 H +HETATM39146 O HOH B8794 34.388 37.998 19.903 1.00 0.00 O +HETATM39147 H1 HOH B8794 34.504 37.099 20.211 1.00 0.00 H +HETATM39148 H2 HOH B8794 35.106 38.136 19.286 1.00 0.00 H +HETATM39149 O HOH B8795 28.061 34.285 17.674 1.00 0.00 O +HETATM39150 H1 HOH B8795 27.285 34.213 18.230 1.00 0.00 H +HETATM39151 H2 HOH B8795 28.134 33.429 17.252 1.00 0.00 H +HETATM39152 O HOH B8796 25.185 29.073 21.647 1.00 0.00 O +HETATM39153 H1 HOH B8796 25.456 28.315 21.130 1.00 0.00 H +HETATM39154 H2 HOH B8796 25.200 29.803 21.028 1.00 0.00 H +HETATM39155 O HOH B8797 32.568 20.385 22.403 1.00 0.00 O +HETATM39156 H1 HOH B8797 32.925 21.250 22.601 1.00 0.00 H +HETATM39157 H2 HOH B8797 33.171 20.019 21.755 1.00 0.00 H +HETATM39158 O HOH B8798 28.683 36.636 32.811 1.00 0.00 O +HETATM39159 H1 HOH B8798 27.746 36.634 33.005 1.00 0.00 H +HETATM39160 H2 HOH B8798 28.806 35.896 32.216 1.00 0.00 H +HETATM39161 O HOH B8799 7.342 14.562 21.082 1.00 0.00 O +HETATM39162 H1 HOH B8799 7.021 14.145 20.282 1.00 0.00 H +HETATM39163 H2 HOH B8799 6.714 14.303 21.756 1.00 0.00 H +HETATM39164 O HOH B8800 29.804 28.323 18.621 1.00 0.00 O +HETATM39165 H1 HOH B8800 30.162 29.188 18.420 1.00 0.00 H +HETATM39166 H2 HOH B8800 30.456 27.921 19.196 1.00 0.00 H +HETATM39167 O HOH B8801 33.517 12.753 17.644 1.00 0.00 O +HETATM39168 H1 HOH B8801 32.767 12.180 17.805 1.00 0.00 H +HETATM39169 H2 HOH B8801 33.199 13.630 17.855 1.00 0.00 H +HETATM39170 O HOH B8802 35.042 12.980 32.927 1.00 0.00 O +HETATM39171 H1 HOH B8802 34.865 12.199 33.452 1.00 0.00 H +HETATM39172 H2 HOH B8802 34.535 13.673 33.351 1.00 0.00 H +HETATM39173 O HOH B8803 29.629 14.521 21.926 1.00 0.00 O +HETATM39174 H1 HOH B8803 29.513 14.337 20.994 1.00 0.00 H +HETATM39175 H2 HOH B8803 29.876 13.679 22.308 1.00 0.00 H +HETATM39176 O HOH B8804 29.234 22.535 31.048 1.00 0.00 O +HETATM39177 H1 HOH B8804 28.935 22.442 30.144 1.00 0.00 H +HETATM39178 H2 HOH B8804 29.494 23.453 31.122 1.00 0.00 H +HETATM39179 O HOH B8805 26.911 14.027 27.092 1.00 0.00 O +HETATM39180 H1 HOH B8805 27.799 14.245 27.375 1.00 0.00 H +HETATM39181 H2 HOH B8805 26.585 14.831 26.686 1.00 0.00 H +HETATM39182 O HOH B8806 10.906 21.370 24.403 1.00 0.00 O +HETATM39183 H1 HOH B8806 10.473 20.737 24.977 1.00 0.00 H +HETATM39184 H2 HOH B8806 11.203 22.063 24.992 1.00 0.00 H +HETATM39185 O HOH B8807 11.680 15.853 29.845 1.00 0.00 O +HETATM39186 H1 HOH B8807 12.390 15.740 29.213 1.00 0.00 H +HETATM39187 H2 HOH B8807 11.608 16.800 29.959 1.00 0.00 H +HETATM39188 O HOH B8808 6.137 19.580 30.753 1.00 0.00 O +HETATM39189 H1 HOH B8808 5.455 19.595 31.425 1.00 0.00 H +HETATM39190 H2 HOH B8808 5.853 18.903 30.138 1.00 0.00 H +HETATM39191 O HOH B8809 27.635 23.761 32.973 1.00 0.00 O +HETATM39192 H1 HOH B8809 28.276 23.193 32.545 1.00 0.00 H +HETATM39193 H2 HOH B8809 28.118 24.165 33.694 1.00 0.00 H +HETATM39194 O HOH B8810 8.765 25.723 34.297 1.00 0.00 O +HETATM39195 H1 HOH B8810 8.916 26.550 34.754 1.00 0.00 H +HETATM39196 H2 HOH B8810 7.952 25.862 33.811 1.00 0.00 H +HETATM39197 O HOH B8811 19.370 16.267 32.494 1.00 0.00 O +HETATM39198 H1 HOH B8811 19.873 16.662 31.782 1.00 0.00 H +HETATM39199 H2 HOH B8811 19.056 17.012 33.007 1.00 0.00 H +HETATM39200 O HOH B8812 22.844 12.056 31.118 1.00 0.00 O +HETATM39201 H1 HOH B8812 23.085 11.498 31.858 1.00 0.00 H +HETATM39202 H2 HOH B8812 22.624 12.899 31.515 1.00 0.00 H +HETATM39203 O HOH B8813 33.102 18.110 24.232 1.00 0.00 O +HETATM39204 H1 HOH B8813 32.707 18.870 23.804 1.00 0.00 H +HETATM39205 H2 HOH B8813 33.081 17.423 23.566 1.00 0.00 H +HETATM39206 O HOH B8814 9.207 15.108 31.578 1.00 0.00 O +HETATM39207 H1 HOH B8814 9.915 15.561 31.119 1.00 0.00 H +HETATM39208 H2 HOH B8814 8.475 15.725 31.559 1.00 0.00 H +HETATM39209 O HOH B8815 7.338 14.373 34.217 1.00 0.00 O +HETATM39210 H1 HOH B8815 6.896 13.927 33.494 1.00 0.00 H +HETATM39211 H2 HOH B8815 6.709 15.031 34.513 1.00 0.00 H +HETATM39212 O HOH B8816 9.414 12.953 22.396 1.00 0.00 O +HETATM39213 H1 HOH B8816 10.368 13.030 22.429 1.00 0.00 H +HETATM39214 H2 HOH B8816 9.131 13.698 21.866 1.00 0.00 H +HETATM39215 O HOH B8817 24.144 35.515 17.572 1.00 0.00 O +HETATM39216 H1 HOH B8817 24.241 36.417 17.878 1.00 0.00 H +HETATM39217 H2 HOH B8817 24.825 35.414 16.906 1.00 0.00 H +HETATM39218 O HOH B8818 29.948 25.132 30.288 1.00 0.00 O +HETATM39219 H1 HOH B8818 29.366 25.861 30.075 1.00 0.00 H +HETATM39220 H2 HOH B8818 30.510 25.470 30.986 1.00 0.00 H +HETATM39221 O HOH B8819 28.175 25.391 21.143 1.00 0.00 O +HETATM39222 H1 HOH B8819 27.517 25.902 20.671 1.00 0.00 H +HETATM39223 H2 HOH B8819 28.118 24.515 20.762 1.00 0.00 H +HETATM39224 O HOH B8820 27.599 39.545 21.145 1.00 0.00 O +HETATM39225 H1 HOH B8820 27.120 40.367 21.241 1.00 0.00 H +HETATM39226 H2 HOH B8820 27.921 39.350 22.025 1.00 0.00 H +HETATM39227 O HOH B8821 25.406 33.812 30.415 1.00 0.00 O +HETATM39228 H1 HOH B8821 25.906 33.955 29.611 1.00 0.00 H +HETATM39229 H2 HOH B8821 26.008 33.341 30.991 1.00 0.00 H +HETATM39230 O HOH B8822 21.865 12.407 23.891 1.00 0.00 O +HETATM39231 H1 HOH B8822 22.126 11.531 23.608 1.00 0.00 H +HETATM39232 H2 HOH B8822 22.685 12.834 24.137 1.00 0.00 H +HETATM39233 O HOH B8823 23.483 13.463 25.678 1.00 0.00 O +HETATM39234 H1 HOH B8823 23.650 14.393 25.834 1.00 0.00 H +HETATM39235 H2 HOH B8823 23.323 13.098 26.548 1.00 0.00 H +HETATM39236 O HOH B8824 25.957 33.922 19.679 1.00 0.00 O +HETATM39237 H1 HOH B8824 25.233 34.411 19.290 1.00 0.00 H +HETATM39238 H2 HOH B8824 25.878 34.084 20.619 1.00 0.00 H +HETATM39239 O HOH B8825 32.777 31.229 24.981 1.00 0.00 O +HETATM39240 H1 HOH B8825 32.645 31.813 25.728 1.00 0.00 H +HETATM39241 H2 HOH B8825 31.994 30.679 24.964 1.00 0.00 H +HETATM39242 O HOH B8826 26.742 11.925 21.594 1.00 0.00 O +HETATM39243 H1 HOH B8826 26.739 12.474 22.379 1.00 0.00 H +HETATM39244 H2 HOH B8826 27.189 12.454 20.933 1.00 0.00 H +HETATM39245 O HOH B8827 27.636 19.954 33.075 1.00 0.00 O +HETATM39246 H1 HOH B8827 27.611 20.133 32.134 1.00 0.00 H +HETATM39247 H2 HOH B8827 28.516 19.609 33.230 1.00 0.00 H +HETATM39248 O HOH B8828 22.237 27.905 30.210 1.00 0.00 O +HETATM39249 H1 HOH B8828 22.357 27.315 29.466 1.00 0.00 H +HETATM39250 H2 HOH B8828 23.075 28.358 30.294 1.00 0.00 H +HETATM39251 O HOH B8829 33.492 27.246 26.216 1.00 0.00 O +HETATM39252 H1 HOH B8829 33.375 27.112 27.156 1.00 0.00 H +HETATM39253 H2 HOH B8829 33.936 28.092 26.148 1.00 0.00 H +HETATM39254 O HOH B8830 6.661 35.418 30.826 1.00 0.00 O +HETATM39255 H1 HOH B8830 5.837 35.054 31.148 1.00 0.00 H +HETATM39256 H2 HOH B8830 6.859 34.906 30.042 1.00 0.00 H +HETATM39257 O HOH B8831 7.708 38.148 20.363 1.00 0.00 O +HETATM39258 H1 HOH B8831 7.276 38.589 19.632 1.00 0.00 H +HETATM39259 H2 HOH B8831 8.095 38.858 20.876 1.00 0.00 H +HETATM39260 O HOH B8832 23.087 29.429 23.788 1.00 0.00 O +HETATM39261 H1 HOH B8832 22.199 29.084 23.882 1.00 0.00 H +HETATM39262 H2 HOH B8832 23.349 29.178 22.902 1.00 0.00 H +HETATM39263 O HOH B8833 32.303 27.378 30.414 1.00 0.00 O +HETATM39264 H1 HOH B8833 31.907 27.598 31.258 1.00 0.00 H +HETATM39265 H2 HOH B8833 32.440 26.431 30.454 1.00 0.00 H +HETATM39266 O HOH B8834 25.560 33.361 22.307 1.00 0.00 O +HETATM39267 H1 HOH B8834 25.087 32.529 22.324 1.00 0.00 H +HETATM39268 H2 HOH B8834 26.474 33.120 22.458 1.00 0.00 H +HETATM39269 O HOH B8835 28.672 31.440 30.346 1.00 0.00 O +HETATM39270 H1 HOH B8835 28.197 31.424 29.515 1.00 0.00 H +HETATM39271 H2 HOH B8835 29.580 31.254 30.107 1.00 0.00 H +HETATM39272 O HOH B8836 27.154 36.838 20.789 1.00 0.00 O +HETATM39273 H1 HOH B8836 27.461 36.517 19.941 1.00 0.00 H +HETATM39274 H2 HOH B8836 27.429 37.755 20.812 1.00 0.00 H +HETATM39275 O HOH B8837 28.194 32.997 23.104 1.00 0.00 O +HETATM39276 H1 HOH B8837 28.142 32.213 23.651 1.00 0.00 H +HETATM39277 H2 HOH B8837 29.112 33.044 22.837 1.00 0.00 H +HETATM39278 O HOH B8838 30.857 13.061 29.265 1.00 0.00 O +HETATM39279 H1 HOH B8838 30.484 12.454 28.626 1.00 0.00 H +HETATM39280 H2 HOH B8838 31.713 13.293 28.905 1.00 0.00 H +HETATM39281 O HOH B8839 8.681 36.582 32.427 1.00 0.00 O +HETATM39282 H1 HOH B8839 8.040 36.108 31.898 1.00 0.00 H +HETATM39283 H2 HOH B8839 8.744 37.443 32.014 1.00 0.00 H +HETATM39284 O HOH B8840 29.740 31.640 20.590 1.00 0.00 O +HETATM39285 H1 HOH B8840 30.385 32.263 20.924 1.00 0.00 H +HETATM39286 H2 HOH B8840 30.065 31.399 19.723 1.00 0.00 H +HETATM39287 O HOH B8841 30.951 26.334 20.585 1.00 0.00 O +HETATM39288 H1 HOH B8841 31.058 25.678 19.896 1.00 0.00 H +HETATM39289 H2 HOH B8841 30.117 26.112 21.000 1.00 0.00 H +HETATM39290 O HOH B8842 33.700 24.857 30.980 1.00 0.00 O +HETATM39291 H1 HOH B8842 33.956 23.968 30.736 1.00 0.00 H +HETATM39292 H2 HOH B8842 34.334 25.420 30.534 1.00 0.00 H +HETATM39293 O HOH B8843 27.125 27.491 25.846 1.00 0.00 O +HETATM39294 H1 HOH B8843 26.315 27.779 26.267 1.00 0.00 H +HETATM39295 H2 HOH B8843 26.835 26.984 25.088 1.00 0.00 H +HETATM39296 O HOH B8844 26.937 31.112 27.762 1.00 0.00 O +HETATM39297 H1 HOH B8844 26.000 31.195 27.939 1.00 0.00 H +HETATM39298 H2 HOH B8844 26.984 30.736 26.883 1.00 0.00 H +HETATM39299 O HOH B8845 25.341 31.354 24.446 1.00 0.00 O +HETATM39300 H1 HOH B8845 24.746 30.686 24.105 1.00 0.00 H +HETATM39301 H2 HOH B8845 26.139 30.874 24.665 1.00 0.00 H +HETATM39302 O HOH B8846 29.332 27.562 27.368 1.00 0.00 O +HETATM39303 H1 HOH B8846 29.781 26.748 27.141 1.00 0.00 H +HETATM39304 H2 HOH B8846 28.581 27.594 26.775 1.00 0.00 H +HETATM39305 O HOH B8847 33.099 35.650 23.362 1.00 0.00 O +HETATM39306 H1 HOH B8847 33.386 34.747 23.492 1.00 0.00 H +HETATM39307 H2 HOH B8847 33.024 35.744 22.412 1.00 0.00 H +HETATM39308 O HOH B8848 34.626 25.064 34.239 1.00 0.00 O +HETATM39309 H1 HOH B8848 34.296 24.858 35.113 1.00 0.00 H +HETATM39310 H2 HOH B8848 34.186 24.439 33.663 1.00 0.00 H +HETATM39311 O HOH B8849 31.144 11.955 19.129 1.00 0.00 O +HETATM39312 H1 HOH B8849 30.325 12.448 19.084 1.00 0.00 H +HETATM39313 H2 HOH B8849 30.907 11.133 19.558 1.00 0.00 H +HETATM39314 O HOH B8850 33.466 26.292 21.816 1.00 0.00 O +HETATM39315 H1 HOH B8850 32.793 26.259 21.136 1.00 0.00 H +HETATM39316 H2 HOH B8850 33.855 27.163 21.727 1.00 0.00 H +HETATM39317 O HOH B8851 17.423 13.995 32.321 1.00 0.00 O +HETATM39318 H1 HOH B8851 16.686 14.201 32.897 1.00 0.00 H +HETATM39319 H2 HOH B8851 18.125 14.576 32.613 1.00 0.00 H +HETATM39320 O HOH B8852 30.256 39.527 20.120 1.00 0.00 O +HETATM39321 H1 HOH B8852 29.309 39.414 20.196 1.00 0.00 H +HETATM39322 H2 HOH B8852 30.610 39.118 20.910 1.00 0.00 H +HETATM39323 O HOH B8853 29.783 38.283 25.526 1.00 0.00 O +HETATM39324 H1 HOH B8853 30.615 37.810 25.541 1.00 0.00 H +HETATM39325 H2 HOH B8853 29.152 37.670 25.903 1.00 0.00 H +HETATM39326 O HOH B8854 33.258 38.157 24.441 1.00 0.00 O +HETATM39327 H1 HOH B8854 33.195 37.205 24.360 1.00 0.00 H +HETATM39328 H2 HOH B8854 33.183 38.322 25.381 1.00 0.00 H +HETATM39329 O HOH B8855 32.346 33.051 33.972 1.00 0.00 O +HETATM39330 H1 HOH B8855 32.675 33.344 33.122 1.00 0.00 H +HETATM39331 H2 HOH B8855 32.069 32.147 33.824 1.00 0.00 H +HETATM39332 O HOH B8856 23.730 39.148 30.704 1.00 0.00 O +HETATM39333 H1 HOH B8856 24.453 39.771 30.772 1.00 0.00 H +HETATM39334 H2 HOH B8856 24.149 38.317 30.482 1.00 0.00 H +HETATM39335 O HOH B8857 30.931 35.824 28.628 1.00 0.00 O +HETATM39336 H1 HOH B8857 30.680 35.411 27.802 1.00 0.00 H +HETATM39337 H2 HOH B8857 30.305 36.540 28.738 1.00 0.00 H +HETATM39338 O HOH B8858 21.089 33.276 19.891 1.00 0.00 O +HETATM39339 H1 HOH B8858 21.572 33.094 19.085 1.00 0.00 H +HETATM39340 H2 HOH B8858 20.994 32.421 20.311 1.00 0.00 H +HETATM39341 O HOH B8859 19.139 37.733 32.218 1.00 0.00 O +HETATM39342 H1 HOH B8859 20.075 37.664 32.405 1.00 0.00 H +HETATM39343 H2 HOH B8859 18.892 36.864 31.902 1.00 0.00 H +HETATM39344 O HOH B8860 26.782 36.980 23.403 1.00 0.00 O +HETATM39345 H1 HOH B8860 27.047 36.753 22.512 1.00 0.00 H +HETATM39346 H2 HOH B8860 27.164 37.844 23.555 1.00 0.00 H +HETATM39347 O HOH B8861 21.675 14.378 32.626 1.00 0.00 O +HETATM39348 H1 HOH B8861 21.709 14.324 33.581 1.00 0.00 H +HETATM39349 H2 HOH B8861 21.081 15.108 32.449 1.00 0.00 H +HETATM39350 O HOH B8862 8.508 37.277 29.122 1.00 0.00 O +HETATM39351 H1 HOH B8862 7.652 36.852 29.070 1.00 0.00 H +HETATM39352 H2 HOH B8862 8.896 37.144 28.258 1.00 0.00 H +HETATM39353 O HOH B8863 34.320 29.015 20.717 1.00 0.00 O +HETATM39354 H1 HOH B8863 35.188 28.637 20.572 1.00 0.00 H +HETATM39355 H2 HOH B8863 33.790 28.682 19.993 1.00 0.00 H +HETATM39356 O HOH B8864 32.948 28.704 18.397 1.00 0.00 O +HETATM39357 H1 HOH B8864 33.441 28.989 17.627 1.00 0.00 H +HETATM39358 H2 HOH B8864 32.975 27.748 18.359 1.00 0.00 H +HETATM39359 O HOH B8865 5.799 35.686 20.497 1.00 0.00 O +HETATM39360 H1 HOH B8865 6.231 35.144 19.836 1.00 0.00 H +HETATM39361 H2 HOH B8865 6.472 36.307 20.775 1.00 0.00 H +HETATM39362 O HOH B8866 27.535 30.079 25.141 1.00 0.00 O +HETATM39363 H1 HOH B8866 27.420 29.135 25.244 1.00 0.00 H +HETATM39364 H2 HOH B8866 28.040 30.173 24.334 1.00 0.00 H +HETATM39365 O HOH B8867 26.449 35.596 28.401 1.00 0.00 O +HETATM39366 H1 HOH B8867 26.232 35.759 27.483 1.00 0.00 H +HETATM39367 H2 HOH B8867 26.424 36.460 28.811 1.00 0.00 H +HETATM39368 O HOH B8868 32.985 10.994 23.122 1.00 0.00 O +HETATM39369 H1 HOH B8868 33.259 11.477 22.342 1.00 0.00 H +HETATM39370 H2 HOH B8868 33.642 10.305 23.221 1.00 0.00 H +HETATM39371 O HOH B8869 24.121 30.707 28.195 1.00 0.00 O +HETATM39372 H1 HOH B8869 23.918 30.077 27.504 1.00 0.00 H +HETATM39373 H2 HOH B8869 23.499 31.421 28.060 1.00 0.00 H +HETATM39374 O HOH B8870 33.221 38.737 27.293 1.00 0.00 O +HETATM39375 H1 HOH B8870 33.080 39.185 28.127 1.00 0.00 H +HETATM39376 H2 HOH B8870 34.130 38.441 27.329 1.00 0.00 H +HETATM39377 O HOH B8871 35.133 19.423 20.794 1.00 0.00 O +HETATM39378 H1 HOH B8871 34.865 19.255 19.891 1.00 0.00 H +HETATM39379 H2 HOH B8871 35.967 18.963 20.887 1.00 0.00 H +HETATM39380 O HOH B8872 30.568 38.366 29.749 1.00 0.00 O +HETATM39381 H1 HOH B8872 31.296 37.880 30.136 1.00 0.00 H +HETATM39382 H2 HOH B8872 30.978 39.126 29.337 1.00 0.00 H +HETATM39383 O HOH B8873 31.889 30.390 33.388 1.00 0.00 O +HETATM39384 H1 HOH B8873 31.588 29.550 33.042 1.00 0.00 H +HETATM39385 H2 HOH B8873 32.780 30.218 33.693 1.00 0.00 H +HETATM39386 O HOH B8874 6.549 39.773 26.803 1.00 0.00 O +HETATM39387 H1 HOH B8874 7.047 39.212 26.207 1.00 0.00 H +HETATM39388 H2 HOH B8874 5.706 39.897 26.367 1.00 0.00 H +HETATM39389 O HOH B8875 5.757 10.093 22.999 1.00 0.00 O +HETATM39390 H1 HOH B8875 5.762 10.021 22.044 1.00 0.00 H +HETATM39391 H2 HOH B8875 6.302 9.365 23.297 1.00 0.00 H +HETATM39392 O HOH B8876 25.734 36.128 25.812 1.00 0.00 O +HETATM39393 H1 HOH B8876 26.011 36.183 24.898 1.00 0.00 H +HETATM39394 H2 HOH B8876 25.507 37.027 26.049 1.00 0.00 H +HETATM39395 O HOH B8877 23.431 11.312 18.870 1.00 0.00 O +HETATM39396 H1 HOH B8877 23.446 11.122 19.808 1.00 0.00 H +HETATM39397 H2 HOH B8877 23.624 10.472 18.452 1.00 0.00 H +HETATM39398 O HOH B8878 26.913 31.255 20.058 1.00 0.00 O +HETATM39399 H1 HOH B8878 27.819 31.416 20.321 1.00 0.00 H +HETATM39400 H2 HOH B8878 26.557 32.125 19.881 1.00 0.00 H +HETATM39401 O HOH B8879 30.462 27.949 32.385 1.00 0.00 O +HETATM39402 H1 HOH B8879 30.746 27.089 32.693 1.00 0.00 H +HETATM39403 H2 HOH B8879 29.891 28.276 33.080 1.00 0.00 H +HETATM39404 O HOH B8880 31.568 32.891 27.029 1.00 0.00 O +HETATM39405 H1 HOH B8880 30.669 32.713 27.304 1.00 0.00 H +HETATM39406 H2 HOH B8880 31.506 33.693 26.510 1.00 0.00 H +HETATM39407 O HOH B8881 6.179 32.847 25.241 1.00 0.00 O +HETATM39408 H1 HOH B8881 5.814 33.252 24.455 1.00 0.00 H +HETATM39409 H2 HOH B8881 5.485 32.925 25.896 1.00 0.00 H +HETATM39410 O HOH B8882 31.707 38.470 22.182 1.00 0.00 O +HETATM39411 H1 HOH B8882 32.146 38.760 22.982 1.00 0.00 H +HETATM39412 H2 HOH B8882 32.159 37.661 21.941 1.00 0.00 H +HETATM39413 O HOH B8883 27.627 37.361 17.873 1.00 0.00 O +HETATM39414 H1 HOH B8883 28.552 37.426 17.636 1.00 0.00 H +HETATM39415 H2 HOH B8883 27.356 36.503 17.546 1.00 0.00 H +HETATM39416 O HOH B8884 23.241 30.559 20.079 1.00 0.00 O +HETATM39417 H1 HOH B8884 23.043 29.708 19.687 1.00 0.00 H +HETATM39418 H2 HOH B8884 23.401 31.135 19.332 1.00 0.00 H +HETATM39419 O HOH B8885 34.961 29.921 26.466 1.00 0.00 O +HETATM39420 H1 HOH B8885 35.767 30.322 26.140 1.00 0.00 H +HETATM39421 H2 HOH B8885 34.341 30.009 25.742 1.00 0.00 H +HETATM39422 O HOH B8886 9.424 12.454 18.391 1.00 0.00 O +HETATM39423 H1 HOH B8886 8.787 12.912 17.842 1.00 0.00 H +HETATM39424 H2 HOH B8886 8.897 11.868 18.933 1.00 0.00 H +HETATM39425 O HOH B8887 31.786 36.218 20.764 1.00 0.00 O +HETATM39426 H1 HOH B8887 31.295 37.027 20.907 1.00 0.00 H +HETATM39427 H2 HOH B8887 31.438 35.869 19.944 1.00 0.00 H +HETATM39428 O HOH B8888 8.332 30.975 17.390 1.00 0.00 O +HETATM39429 H1 HOH B8888 7.491 31.433 17.399 1.00 0.00 H +HETATM39430 H2 HOH B8888 8.518 30.835 16.461 1.00 0.00 H +HETATM39431 O HOH B8889 29.221 30.260 22.958 1.00 0.00 O +HETATM39432 H1 HOH B8889 30.083 29.861 23.077 1.00 0.00 H +HETATM39433 H2 HOH B8889 29.252 30.644 22.082 1.00 0.00 H +HETATM39434 O HOH B8890 26.647 31.770 34.201 1.00 0.00 O +HETATM39435 H1 HOH B8890 26.269 31.875 35.075 1.00 0.00 H +HETATM39436 H2 HOH B8890 27.085 32.603 34.027 1.00 0.00 H +HETATM39437 O HOH B8891 27.944 10.417 16.875 1.00 0.00 O +HETATM39438 H1 HOH B8891 28.477 10.140 17.620 1.00 0.00 H +HETATM39439 H2 HOH B8891 28.580 10.631 16.192 1.00 0.00 H +HETATM39440 O HOH B8892 6.497 16.031 17.760 1.00 0.00 O +HETATM39441 H1 HOH B8892 6.826 16.485 16.984 1.00 0.00 H +HETATM39442 H2 HOH B8892 7.241 16.012 18.361 1.00 0.00 H +HETATM39443 O HOH B8893 9.749 53.489 -29.384 1.00 0.00 O +HETATM39444 H1 HOH B8893 9.649 54.238 -28.797 1.00 0.00 H +HETATM39445 H2 HOH B8893 10.294 52.872 -28.896 1.00 0.00 H +HETATM39446 O HOH B8894 25.030 56.818 -39.683 1.00 0.00 O +HETATM39447 H1 HOH B8894 24.935 55.940 -39.313 1.00 0.00 H +HETATM39448 H2 HOH B8894 24.265 56.923 -40.248 1.00 0.00 H +HETATM39449 O HOH B8895 26.916 45.077 -13.214 1.00 0.00 O +HETATM39450 H1 HOH B8895 26.169 44.768 -12.701 1.00 0.00 H +HETATM39451 H2 HOH B8895 26.548 45.740 -13.798 1.00 0.00 H +HETATM39452 O HOH B8896 26.753 40.963 -21.410 1.00 0.00 O +HETATM39453 H1 HOH B8896 26.593 40.114 -21.822 1.00 0.00 H +HETATM39454 H2 HOH B8896 27.263 41.452 -22.056 1.00 0.00 H +HETATM39455 O HOH B8897 17.513 51.782 -31.064 1.00 0.00 O +HETATM39456 H1 HOH B8897 16.918 51.059 -30.865 1.00 0.00 H +HETATM39457 H2 HOH B8897 18.385 51.390 -31.036 1.00 0.00 H +HETATM39458 O HOH B8898 11.507 46.783 -34.444 1.00 0.00 O +HETATM39459 H1 HOH B8898 11.042 45.986 -34.697 1.00 0.00 H +HETATM39460 H2 HOH B8898 11.531 47.310 -35.243 1.00 0.00 H +HETATM39461 O HOH B8899 6.264 53.887 -34.609 1.00 0.00 O +HETATM39462 H1 HOH B8899 5.441 54.207 -34.981 1.00 0.00 H +HETATM39463 H2 HOH B8899 6.537 53.186 -35.200 1.00 0.00 H +HETATM39464 O HOH B8900 14.692 48.496 -25.319 1.00 0.00 O +HETATM39465 H1 HOH B8900 14.086 48.063 -24.717 1.00 0.00 H +HETATM39466 H2 HOH B8900 15.022 47.790 -25.875 1.00 0.00 H +HETATM39467 O HOH B8901 16.854 51.162 -37.441 1.00 0.00 O +HETATM39468 H1 HOH B8901 16.270 51.612 -36.831 1.00 0.00 H +HETATM39469 H2 HOH B8901 17.307 50.511 -36.905 1.00 0.00 H +HETATM39470 O HOH B8902 23.095 55.041 -25.237 1.00 0.00 O +HETATM39471 H1 HOH B8902 23.576 54.958 -24.413 1.00 0.00 H +HETATM39472 H2 HOH B8902 23.760 54.922 -25.915 1.00 0.00 H +HETATM39473 O HOH B8903 27.708 49.318 -36.809 1.00 0.00 O +HETATM39474 H1 HOH B8903 27.619 49.552 -37.733 1.00 0.00 H +HETATM39475 H2 HOH B8903 28.367 49.925 -36.471 1.00 0.00 H +HETATM39476 O HOH B8904 11.243 53.500 -34.195 1.00 0.00 O +HETATM39477 H1 HOH B8904 11.393 53.531 -33.250 1.00 0.00 H +HETATM39478 H2 HOH B8904 10.382 53.900 -34.315 1.00 0.00 H +HETATM39479 O HOH B8905 8.161 46.977 -14.298 1.00 0.00 O +HETATM39480 H1 HOH B8905 8.902 47.389 -13.852 1.00 0.00 H +HETATM39481 H2 HOH B8905 8.491 46.774 -15.173 1.00 0.00 H +HETATM39482 O HOH B8906 33.665 45.377 -37.596 1.00 0.00 O +HETATM39483 H1 HOH B8906 32.725 45.497 -37.732 1.00 0.00 H +HETATM39484 H2 HOH B8906 33.844 44.493 -37.915 1.00 0.00 H +HETATM39485 O HOH B8907 16.313 55.798 -36.480 1.00 0.00 O +HETATM39486 H1 HOH B8907 16.762 56.639 -36.396 1.00 0.00 H +HETATM39487 H2 HOH B8907 15.505 55.907 -35.978 1.00 0.00 H +HETATM39488 O HOH B8908 24.060 44.671 -18.099 1.00 0.00 O +HETATM39489 H1 HOH B8908 23.743 44.328 -17.264 1.00 0.00 H +HETATM39490 H2 HOH B8908 24.000 43.930 -18.702 1.00 0.00 H +HETATM39491 O HOH B8909 34.428 49.753 -27.372 1.00 0.00 O +HETATM39492 H1 HOH B8909 33.489 49.814 -27.546 1.00 0.00 H +HETATM39493 H2 HOH B8909 34.485 49.410 -26.480 1.00 0.00 H +HETATM39494 O HOH B8910 23.606 54.270 -32.480 1.00 0.00 O +HETATM39495 H1 HOH B8910 22.880 54.178 -33.097 1.00 0.00 H +HETATM39496 H2 HOH B8910 23.332 53.770 -31.711 1.00 0.00 H +HETATM39497 O HOH B8911 19.158 54.492 -42.610 1.00 0.00 O +HETATM39498 H1 HOH B8911 18.529 53.791 -42.439 1.00 0.00 H +HETATM39499 H2 HOH B8911 18.706 55.077 -43.218 1.00 0.00 H +HETATM39500 O HOH B8912 7.217 47.682 -38.007 1.00 0.00 O +HETATM39501 H1 HOH B8912 7.541 46.894 -38.442 1.00 0.00 H +HETATM39502 H2 HOH B8912 8.003 48.108 -37.664 1.00 0.00 H +HETATM39503 O HOH B8913 10.006 41.509 -26.507 1.00 0.00 O +HETATM39504 H1 HOH B8913 9.075 41.646 -26.681 1.00 0.00 H +HETATM39505 H2 HOH B8913 10.396 41.385 -27.372 1.00 0.00 H +HETATM39506 O HOH B8914 22.606 54.195 -14.760 1.00 0.00 O +HETATM39507 H1 HOH B8914 23.448 53.797 -14.539 1.00 0.00 H +HETATM39508 H2 HOH B8914 22.769 54.660 -15.581 1.00 0.00 H +HETATM39509 O HOH B8915 16.647 41.995 -24.999 1.00 0.00 O +HETATM39510 H1 HOH B8915 16.385 42.916 -25.006 1.00 0.00 H +HETATM39511 H2 HOH B8915 17.320 41.942 -24.321 1.00 0.00 H +HETATM39512 O HOH B8916 20.783 40.494 -34.273 1.00 0.00 O +HETATM39513 H1 HOH B8916 20.393 41.242 -34.725 1.00 0.00 H +HETATM39514 H2 HOH B8916 20.718 39.774 -34.900 1.00 0.00 H +HETATM39515 O HOH B8917 21.047 53.849 -30.050 1.00 0.00 O +HETATM39516 H1 HOH B8917 20.438 53.795 -29.313 1.00 0.00 H +HETATM39517 H2 HOH B8917 20.496 54.070 -30.801 1.00 0.00 H +HETATM39518 O HOH B8918 17.905 48.890 -16.185 1.00 0.00 O +HETATM39519 H1 HOH B8918 17.504 49.641 -16.621 1.00 0.00 H +HETATM39520 H2 HOH B8918 18.614 49.266 -15.663 1.00 0.00 H +HETATM39521 O HOH B8919 34.163 55.385 -35.502 1.00 0.00 O +HETATM39522 H1 HOH B8919 34.077 55.963 -36.260 1.00 0.00 H +HETATM39523 H2 HOH B8919 33.816 55.895 -34.770 1.00 0.00 H +HETATM39524 O HOH B8920 13.982 46.198 -39.643 1.00 0.00 O +HETATM39525 H1 HOH B8920 14.646 46.720 -40.093 1.00 0.00 H +HETATM39526 H2 HOH B8920 13.616 46.791 -38.986 1.00 0.00 H +HETATM39527 O HOH B8921 30.013 49.225 -25.780 1.00 0.00 O +HETATM39528 H1 HOH B8921 30.349 48.332 -25.850 1.00 0.00 H +HETATM39529 H2 HOH B8921 29.919 49.373 -24.839 1.00 0.00 H +HETATM39530 O HOH B8922 13.422 53.584 -36.053 1.00 0.00 O +HETATM39531 H1 HOH B8922 12.787 53.323 -35.386 1.00 0.00 H +HETATM39532 H2 HOH B8922 13.993 52.822 -36.152 1.00 0.00 H +HETATM39533 O HOH B8923 14.714 42.621 -30.844 1.00 0.00 O +HETATM39534 H1 HOH B8923 14.894 43.077 -31.666 1.00 0.00 H +HETATM39535 H2 HOH B8923 15.401 42.920 -30.247 1.00 0.00 H +HETATM39536 O HOH B8924 21.479 53.807 -34.134 1.00 0.00 O +HETATM39537 H1 HOH B8924 20.793 54.380 -34.476 1.00 0.00 H +HETATM39538 H2 HOH B8924 21.030 52.985 -33.937 1.00 0.00 H +HETATM39539 O HOH B8925 13.277 57.115 -30.643 1.00 0.00 O +HETATM39540 H1 HOH B8925 12.761 57.708 -30.096 1.00 0.00 H +HETATM39541 H2 HOH B8925 13.242 56.275 -30.185 1.00 0.00 H +HETATM39542 O HOH B8926 28.083 43.419 -40.481 1.00 0.00 O +HETATM39543 H1 HOH B8926 27.310 43.389 -41.045 1.00 0.00 H +HETATM39544 H2 HOH B8926 28.426 44.306 -40.592 1.00 0.00 H +HETATM39545 O HOH B8927 12.836 48.017 -13.293 1.00 0.00 O +HETATM39546 H1 HOH B8927 12.988 48.556 -12.517 1.00 0.00 H +HETATM39547 H2 HOH B8927 13.693 47.955 -13.714 1.00 0.00 H +HETATM39548 O HOH B8928 10.315 43.425 -30.798 1.00 0.00 O +HETATM39549 H1 HOH B8928 9.462 43.764 -31.072 1.00 0.00 H +HETATM39550 H2 HOH B8928 10.859 44.205 -30.691 1.00 0.00 H +HETATM39551 O HOH B8929 18.775 52.133 -16.087 1.00 0.00 O +HETATM39552 H1 HOH B8929 19.202 51.861 -16.900 1.00 0.00 H +HETATM39553 H2 HOH B8929 19.490 52.218 -15.457 1.00 0.00 H +HETATM39554 O HOH B8930 21.199 44.316 -19.937 1.00 0.00 O +HETATM39555 H1 HOH B8930 21.751 44.957 -20.385 1.00 0.00 H +HETATM39556 H2 HOH B8930 20.895 43.733 -20.632 1.00 0.00 H +HETATM39557 O HOH B8931 10.545 53.894 -37.091 1.00 0.00 O +HETATM39558 H1 HOH B8931 10.871 53.095 -36.676 1.00 0.00 H +HETATM39559 H2 HOH B8931 10.024 54.322 -36.412 1.00 0.00 H +HETATM39560 O HOH B8932 17.570 44.745 -24.714 1.00 0.00 O +HETATM39561 H1 HOH B8932 18.439 45.131 -24.821 1.00 0.00 H +HETATM39562 H2 HOH B8932 17.394 44.806 -23.775 1.00 0.00 H +HETATM39563 O HOH B8933 15.019 45.812 -29.585 1.00 0.00 O +HETATM39564 H1 HOH B8933 14.096 45.635 -29.404 1.00 0.00 H +HETATM39565 H2 HOH B8933 15.173 45.424 -30.446 1.00 0.00 H +HETATM39566 O HOH B8934 18.355 44.556 -30.110 1.00 0.00 O +HETATM39567 H1 HOH B8934 19.184 44.090 -30.222 1.00 0.00 H +HETATM39568 H2 HOH B8934 17.998 44.215 -29.289 1.00 0.00 H +HETATM39569 O HOH B8935 16.547 55.329 -31.244 1.00 0.00 O +HETATM39570 H1 HOH B8935 15.699 54.922 -31.420 1.00 0.00 H +HETATM39571 H2 HOH B8935 16.357 56.266 -31.189 1.00 0.00 H +HETATM39572 O HOH B8936 16.906 48.466 -33.795 1.00 0.00 O +HETATM39573 H1 HOH B8936 16.969 47.757 -33.154 1.00 0.00 H +HETATM39574 H2 HOH B8936 16.301 49.093 -33.401 1.00 0.00 H +HETATM39575 O HOH B8937 11.635 40.694 -38.682 1.00 0.00 O +HETATM39576 H1 HOH B8937 12.484 40.285 -38.851 1.00 0.00 H +HETATM39577 H2 HOH B8937 11.789 41.629 -38.814 1.00 0.00 H +HETATM39578 O HOH B8938 15.040 48.535 -36.581 1.00 0.00 O +HETATM39579 H1 HOH B8938 15.529 48.269 -35.802 1.00 0.00 H +HETATM39580 H2 HOH B8938 15.647 49.096 -37.064 1.00 0.00 H +HETATM39581 O HOH B8939 14.701 49.895 -33.166 1.00 0.00 O +HETATM39582 H1 HOH B8939 14.937 50.135 -32.270 1.00 0.00 H +HETATM39583 H2 HOH B8939 13.768 49.684 -33.120 1.00 0.00 H +HETATM39584 O HOH B8940 17.819 42.841 -36.496 1.00 0.00 O +HETATM39585 H1 HOH B8940 18.211 43.321 -35.766 1.00 0.00 H +HETATM39586 H2 HOH B8940 18.454 42.154 -36.701 1.00 0.00 H +HETATM39587 O HOH B8941 8.392 50.135 -27.206 1.00 0.00 O +HETATM39588 H1 HOH B8941 7.826 50.607 -27.817 1.00 0.00 H +HETATM39589 H2 HOH B8941 7.786 49.682 -26.619 1.00 0.00 H +HETATM39590 O HOH B8942 9.421 45.743 -24.599 1.00 0.00 O +HETATM39591 H1 HOH B8942 10.164 45.208 -24.877 1.00 0.00 H +HETATM39592 H2 HOH B8942 8.670 45.368 -25.060 1.00 0.00 H +HETATM39593 O HOH B8943 12.893 45.301 -32.375 1.00 0.00 O +HETATM39594 H1 HOH B8943 12.278 45.879 -32.827 1.00 0.00 H +HETATM39595 H2 HOH B8943 13.269 44.760 -33.069 1.00 0.00 H +HETATM39596 O HOH B8944 10.118 44.129 -34.534 1.00 0.00 O +HETATM39597 H1 HOH B8944 9.447 43.491 -34.294 1.00 0.00 H +HETATM39598 H2 HOH B8944 10.380 43.881 -35.420 1.00 0.00 H +HETATM39599 O HOH B8945 23.834 51.011 -32.053 1.00 0.00 O +HETATM39600 H1 HOH B8945 24.418 50.972 -32.810 1.00 0.00 H +HETATM39601 H2 HOH B8945 22.957 50.908 -32.420 1.00 0.00 H +HETATM39602 O HOH B8946 18.244 42.556 -40.499 1.00 0.00 O +HETATM39603 H1 HOH B8946 17.876 42.926 -41.301 1.00 0.00 H +HETATM39604 H2 HOH B8946 18.903 43.193 -40.221 1.00 0.00 H +HETATM39605 O HOH B8947 9.624 49.846 -23.909 1.00 0.00 O +HETATM39606 H1 HOH B8947 10.334 49.303 -24.253 1.00 0.00 H +HETATM39607 H2 HOH B8947 9.764 50.705 -24.308 1.00 0.00 H +HETATM39608 O HOH B8948 19.233 49.507 -39.977 1.00 0.00 O +HETATM39609 H1 HOH B8948 19.710 48.760 -39.617 1.00 0.00 H +HETATM39610 H2 HOH B8948 19.849 50.238 -39.914 1.00 0.00 H +HETATM39611 O HOH B8949 16.309 51.099 -42.670 1.00 0.00 O +HETATM39612 H1 HOH B8949 16.591 51.779 -43.282 1.00 0.00 H +HETATM39613 H2 HOH B8949 16.222 51.553 -41.831 1.00 0.00 H +HETATM39614 O HOH B8950 21.267 46.426 -34.158 1.00 0.00 O +HETATM39615 H1 HOH B8950 21.248 46.426 -33.201 1.00 0.00 H +HETATM39616 H2 HOH B8950 22.169 46.660 -34.379 1.00 0.00 H +HETATM39617 O HOH B8951 12.985 54.762 -29.039 1.00 0.00 O +HETATM39618 H1 HOH B8951 12.369 54.475 -28.365 1.00 0.00 H +HETATM39619 H2 HOH B8951 13.340 53.949 -29.400 1.00 0.00 H +HETATM39620 O HOH B8952 27.787 51.795 -34.451 1.00 0.00 O +HETATM39621 H1 HOH B8952 27.831 52.746 -34.543 1.00 0.00 H +HETATM39622 H2 HOH B8952 28.446 51.463 -35.061 1.00 0.00 H +HETATM39623 O HOH B8953 7.204 41.651 -30.766 1.00 0.00 O +HETATM39624 H1 HOH B8953 7.298 41.212 -31.611 1.00 0.00 H +HETATM39625 H2 HOH B8953 7.409 42.568 -30.947 1.00 0.00 H +HETATM39626 O HOH B8954 15.426 53.377 -22.443 1.00 0.00 O +HETATM39627 H1 HOH B8954 15.540 52.427 -22.455 1.00 0.00 H +HETATM39628 H2 HOH B8954 15.853 53.680 -23.245 1.00 0.00 H +HETATM39629 O HOH B8955 11.506 50.948 -14.792 1.00 0.00 O +HETATM39630 H1 HOH B8955 12.313 51.023 -14.284 1.00 0.00 H +HETATM39631 H2 HOH B8955 10.824 50.790 -14.139 1.00 0.00 H +HETATM39632 O HOH B8956 18.259 52.960 -28.811 1.00 0.00 O +HETATM39633 H1 HOH B8956 17.891 53.152 -29.674 1.00 0.00 H +HETATM39634 H2 HOH B8956 18.610 52.073 -28.892 1.00 0.00 H +HETATM39635 O HOH B8957 15.771 48.358 -40.199 1.00 0.00 O +HETATM39636 H1 HOH B8957 16.428 48.419 -40.892 1.00 0.00 H +HETATM39637 H2 HOH B8957 16.222 48.667 -39.413 1.00 0.00 H +HETATM39638 O HOH B8958 10.335 55.234 -20.017 1.00 0.00 O +HETATM39639 H1 HOH B8958 10.192 55.714 -20.833 1.00 0.00 H +HETATM39640 H2 HOH B8958 10.599 55.905 -19.388 1.00 0.00 H +HETATM39641 O HOH B8959 8.543 56.269 -28.782 1.00 0.00 O +HETATM39642 H1 HOH B8959 9.156 56.919 -28.440 1.00 0.00 H +HETATM39643 H2 HOH B8959 7.873 56.189 -28.103 1.00 0.00 H +HETATM39644 O HOH B8960 15.601 41.435 -33.979 1.00 0.00 O +HETATM39645 H1 HOH B8960 16.514 41.598 -34.216 1.00 0.00 H +HETATM39646 H2 HOH B8960 15.644 41.069 -33.096 1.00 0.00 H +HETATM39647 O HOH B8961 18.144 49.206 -36.101 1.00 0.00 O +HETATM39648 H1 HOH B8961 18.552 48.770 -36.850 1.00 0.00 H +HETATM39649 H2 HOH B8961 18.246 48.587 -35.378 1.00 0.00 H +HETATM39650 O HOH B8962 26.310 54.369 -32.287 1.00 0.00 O +HETATM39651 H1 HOH B8962 26.098 54.786 -31.452 1.00 0.00 H +HETATM39652 H2 HOH B8962 25.459 54.170 -32.678 1.00 0.00 H +HETATM39653 O HOH B8963 23.879 50.627 -15.548 1.00 0.00 O +HETATM39654 H1 HOH B8963 23.568 50.687 -16.451 1.00 0.00 H +HETATM39655 H2 HOH B8963 24.827 50.741 -15.612 1.00 0.00 H +HETATM39656 O HOH B8964 10.694 52.012 -25.000 1.00 0.00 O +HETATM39657 H1 HOH B8964 11.460 51.530 -25.312 1.00 0.00 H +HETATM39658 H2 HOH B8964 10.317 52.400 -25.790 1.00 0.00 H +HETATM39659 O HOH B8965 10.098 46.805 -22.050 1.00 0.00 O +HETATM39660 H1 HOH B8965 10.004 46.531 -22.963 1.00 0.00 H +HETATM39661 H2 HOH B8965 10.088 47.761 -22.084 1.00 0.00 H +HETATM39662 O HOH B8966 22.427 48.651 -21.232 1.00 0.00 O +HETATM39663 H1 HOH B8966 21.754 48.077 -21.598 1.00 0.00 H +HETATM39664 H2 HOH B8966 23.012 48.062 -20.756 1.00 0.00 H +HETATM39665 O HOH B8967 22.962 41.129 -25.773 1.00 0.00 O +HETATM39666 H1 HOH B8967 22.774 41.979 -25.375 1.00 0.00 H +HETATM39667 H2 HOH B8967 22.220 40.578 -25.525 1.00 0.00 H +HETATM39668 O HOH B8968 11.714 54.672 -31.702 1.00 0.00 O +HETATM39669 H1 HOH B8968 11.095 55.191 -32.215 1.00 0.00 H +HETATM39670 H2 HOH B8968 11.624 55.006 -30.809 1.00 0.00 H +HETATM39671 O HOH B8969 19.069 55.987 -34.641 1.00 0.00 O +HETATM39672 H1 HOH B8969 19.007 55.755 -35.567 1.00 0.00 H +HETATM39673 H2 HOH B8969 18.408 56.668 -34.519 1.00 0.00 H +HETATM39674 O HOH B8970 14.130 43.952 -34.533 1.00 0.00 O +HETATM39675 H1 HOH B8970 14.491 44.268 -35.361 1.00 0.00 H +HETATM39676 H2 HOH B8970 14.609 43.142 -34.356 1.00 0.00 H +HETATM39677 O HOH B8971 9.800 47.854 -36.587 1.00 0.00 O +HETATM39678 H1 HOH B8971 9.228 48.145 -35.877 1.00 0.00 H +HETATM39679 H2 HOH B8971 9.951 48.640 -37.112 1.00 0.00 H +HETATM39680 O HOH B8972 26.559 47.936 -25.292 1.00 0.00 O +HETATM39681 H1 HOH B8972 26.118 48.254 -24.504 1.00 0.00 H +HETATM39682 H2 HOH B8972 26.924 48.723 -25.697 1.00 0.00 H +HETATM39683 O HOH B8973 13.274 55.403 -42.584 1.00 0.00 O +HETATM39684 H1 HOH B8973 13.766 54.720 -42.129 1.00 0.00 H +HETATM39685 H2 HOH B8973 13.778 56.203 -42.434 1.00 0.00 H +HETATM39686 O HOH B8974 15.400 42.698 -37.504 1.00 0.00 O +HETATM39687 H1 HOH B8974 16.249 42.549 -37.086 1.00 0.00 H +HETATM39688 H2 HOH B8974 15.428 42.169 -38.301 1.00 0.00 H +HETATM39689 O HOH B8975 14.654 56.213 -27.535 1.00 0.00 O +HETATM39690 H1 HOH B8975 14.357 55.824 -26.713 1.00 0.00 H +HETATM39691 H2 HOH B8975 14.031 55.895 -28.189 1.00 0.00 H +HETATM39692 O HOH B8976 30.573 50.523 -20.711 1.00 0.00 O +HETATM39693 H1 HOH B8976 30.034 49.954 -20.162 1.00 0.00 H +HETATM39694 H2 HOH B8976 29.976 51.213 -21.002 1.00 0.00 H +HETATM39695 O HOH B8977 18.620 45.893 -22.240 1.00 0.00 O +HETATM39696 H1 HOH B8977 18.895 46.807 -22.311 1.00 0.00 H +HETATM39697 H2 HOH B8977 19.083 45.563 -21.470 1.00 0.00 H +HETATM39698 O HOH B8978 19.620 49.833 -14.049 1.00 0.00 O +HETATM39699 H1 HOH B8978 20.347 49.273 -13.777 1.00 0.00 H +HETATM39700 H2 HOH B8978 19.982 50.368 -14.756 1.00 0.00 H +HETATM39701 O HOH B8979 20.635 46.931 -15.097 1.00 0.00 O +HETATM39702 H1 HOH B8979 20.860 46.856 -14.170 1.00 0.00 H +HETATM39703 H2 HOH B8979 19.778 46.511 -15.171 1.00 0.00 H +HETATM39704 O HOH B8980 25.404 56.835 -36.352 1.00 0.00 O +HETATM39705 H1 HOH B8980 25.254 57.610 -36.892 1.00 0.00 H +HETATM39706 H2 HOH B8980 24.758 56.903 -35.649 1.00 0.00 H +HETATM39707 O HOH B8981 30.555 55.134 -33.558 1.00 0.00 O +HETATM39708 H1 HOH B8981 30.944 54.401 -33.080 1.00 0.00 H +HETATM39709 H2 HOH B8981 30.956 55.095 -34.426 1.00 0.00 H +HETATM39710 O HOH B8982 11.370 51.364 -30.859 1.00 0.00 O +HETATM39711 H1 HOH B8982 11.138 51.583 -29.956 1.00 0.00 H +HETATM39712 H2 HOH B8982 12.213 51.794 -31.000 1.00 0.00 H +HETATM39713 O HOH B8983 34.699 42.182 -29.565 1.00 0.00 O +HETATM39714 H1 HOH B8983 34.818 42.537 -28.684 1.00 0.00 H +HETATM39715 H2 HOH B8983 35.588 42.041 -29.890 1.00 0.00 H +HETATM39716 O HOH B8984 20.975 47.676 -29.575 1.00 0.00 O +HETATM39717 H1 HOH B8984 21.134 46.956 -30.185 1.00 0.00 H +HETATM39718 H2 HOH B8984 21.848 47.942 -29.286 1.00 0.00 H +HETATM39719 O HOH B8985 8.104 53.247 -31.628 1.00 0.00 O +HETATM39720 H1 HOH B8985 8.595 53.132 -30.814 1.00 0.00 H +HETATM39721 H2 HOH B8985 8.021 54.196 -31.725 1.00 0.00 H +HETATM39722 O HOH B8986 9.709 50.786 -32.954 1.00 0.00 O +HETATM39723 H1 HOH B8986 8.986 51.397 -32.817 1.00 0.00 H +HETATM39724 H2 HOH B8986 10.315 50.966 -32.234 1.00 0.00 H +HETATM39725 O HOH B8987 8.098 42.083 -33.659 1.00 0.00 O +HETATM39726 H1 HOH B8987 7.549 42.821 -33.926 1.00 0.00 H +HETATM39727 H2 HOH B8987 7.510 41.328 -33.678 1.00 0.00 H +HETATM39728 O HOH B8988 8.648 55.904 -31.549 1.00 0.00 O +HETATM39729 H1 HOH B8988 8.603 55.974 -30.595 1.00 0.00 H +HETATM39730 H2 HOH B8988 8.737 56.808 -31.852 1.00 0.00 H +HETATM39731 O HOH B8989 18.202 54.005 -26.404 1.00 0.00 O +HETATM39732 H1 HOH B8989 18.316 53.559 -27.244 1.00 0.00 H +HETATM39733 H2 HOH B8989 19.021 54.483 -26.273 1.00 0.00 H +HETATM39734 O HOH B8990 21.339 51.877 -15.120 1.00 0.00 O +HETATM39735 H1 HOH B8990 22.176 51.417 -15.047 1.00 0.00 H +HETATM39736 H2 HOH B8990 21.541 52.781 -14.878 1.00 0.00 H +HETATM39737 O HOH B8991 15.123 55.745 -39.271 1.00 0.00 O +HETATM39738 H1 HOH B8991 15.394 55.613 -38.362 1.00 0.00 H +HETATM39739 H2 HOH B8991 15.534 56.571 -39.526 1.00 0.00 H +HETATM39740 O HOH B8992 13.648 40.865 -29.082 1.00 0.00 O +HETATM39741 H1 HOH B8992 13.815 41.618 -29.649 1.00 0.00 H +HETATM39742 H2 HOH B8992 14.213 41.008 -28.321 1.00 0.00 H +HETATM39743 O HOH B8993 24.619 48.161 -37.176 1.00 0.00 O +HETATM39744 H1 HOH B8993 25.537 48.192 -36.905 1.00 0.00 H +HETATM39745 H2 HOH B8993 24.473 47.249 -37.425 1.00 0.00 H +HETATM39746 O HOH B8994 11.431 55.892 -38.833 1.00 0.00 O +HETATM39747 H1 HOH B8994 12.223 55.456 -39.147 1.00 0.00 H +HETATM39748 H2 HOH B8994 11.246 55.475 -37.991 1.00 0.00 H +HETATM39749 O HOH B8995 21.263 51.465 -39.422 1.00 0.00 O +HETATM39750 H1 HOH B8995 22.083 50.988 -39.299 1.00 0.00 H +HETATM39751 H2 HOH B8995 21.092 51.873 -38.572 1.00 0.00 H +HETATM39752 O HOH B8996 19.249 54.872 -31.889 1.00 0.00 O +HETATM39753 H1 HOH B8996 18.464 55.184 -31.439 1.00 0.00 H +HETATM39754 H2 HOH B8996 19.129 55.145 -32.798 1.00 0.00 H +HETATM39755 O HOH B8997 12.363 50.223 -26.233 1.00 0.00 O +HETATM39756 H1 HOH B8997 13.299 50.026 -26.271 1.00 0.00 H +HETATM39757 H2 HOH B8997 11.959 49.412 -25.924 1.00 0.00 H +HETATM39758 O HOH B8998 19.072 40.378 -38.020 1.00 0.00 O +HETATM39759 H1 HOH B8998 19.889 40.357 -37.523 1.00 0.00 H +HETATM39760 H2 HOH B8998 19.346 40.324 -38.936 1.00 0.00 H +HETATM39761 O HOH B8999 13.759 57.136 -33.461 1.00 0.00 O +HETATM39762 H1 HOH B8999 13.740 58.054 -33.734 1.00 0.00 H +HETATM39763 H2 HOH B8999 13.625 57.165 -32.514 1.00 0.00 H +HETATM39764 O HOH B9000 17.489 48.685 -42.327 1.00 0.00 O +HETATM39765 H1 HOH B9000 17.101 49.516 -42.599 1.00 0.00 H +HETATM39766 H2 HOH B9000 18.433 48.840 -42.353 1.00 0.00 H +HETATM39767 O HOH B9001 14.410 54.641 -32.633 1.00 0.00 O +HETATM39768 H1 HOH B9001 13.527 54.486 -32.296 1.00 0.00 H +HETATM39769 H2 HOH B9001 14.358 55.500 -33.053 1.00 0.00 H +HETATM39770 O HOH B9002 31.404 55.391 -27.550 1.00 0.00 O +HETATM39771 H1 HOH B9002 32.223 55.266 -28.029 1.00 0.00 H +HETATM39772 H2 HOH B9002 31.459 54.778 -26.817 1.00 0.00 H +HETATM39773 O HOH B9003 20.360 44.844 -36.409 1.00 0.00 O +HETATM39774 H1 HOH B9003 20.916 44.068 -36.478 1.00 0.00 H +HETATM39775 H2 HOH B9003 20.896 45.483 -35.939 1.00 0.00 H +HETATM39776 O HOH B9004 20.430 55.307 -26.284 1.00 0.00 O +HETATM39777 H1 HOH B9004 20.541 56.115 -26.785 1.00 0.00 H +HETATM39778 H2 HOH B9004 21.301 55.120 -25.934 1.00 0.00 H +HETATM39779 O HOH B9005 13.356 53.066 -16.377 1.00 0.00 O +HETATM39780 H1 HOH B9005 13.128 52.549 -15.604 1.00 0.00 H +HETATM39781 H2 HOH B9005 14.054 53.649 -16.080 1.00 0.00 H +HETATM39782 O HOH B9006 33.081 52.295 -30.494 1.00 0.00 O +HETATM39783 H1 HOH B9006 32.596 51.475 -30.407 1.00 0.00 H +HETATM39784 H2 HOH B9006 33.944 52.031 -30.813 1.00 0.00 H +HETATM39785 O HOH B9007 25.432 50.767 -34.326 1.00 0.00 O +HETATM39786 H1 HOH B9007 26.335 51.076 -34.404 1.00 0.00 H +HETATM39787 H2 HOH B9007 24.917 51.403 -34.823 1.00 0.00 H +HETATM39788 O HOH B9008 19.304 51.854 -34.834 1.00 0.00 O +HETATM39789 H1 HOH B9008 18.586 52.261 -34.348 1.00 0.00 H +HETATM39790 H2 HOH B9008 19.019 50.951 -34.971 1.00 0.00 H +HETATM39791 O HOH B9009 10.060 39.784 -33.993 1.00 0.00 O +HETATM39792 H1 HOH B9009 10.582 40.143 -33.276 1.00 0.00 H +HETATM39793 H2 HOH B9009 9.336 40.402 -34.096 1.00 0.00 H +HETATM39794 O HOH B9010 8.826 55.101 -35.150 1.00 0.00 O +HETATM39795 H1 HOH B9010 8.228 55.228 -35.886 1.00 0.00 H +HETATM39796 H2 HOH B9010 8.354 54.521 -34.554 1.00 0.00 H +HETATM39797 O HOH B9011 19.120 50.062 -27.724 1.00 0.00 O +HETATM39798 H1 HOH B9011 19.746 50.776 -27.604 1.00 0.00 H +HETATM39799 H2 HOH B9011 19.639 49.349 -28.099 1.00 0.00 H +HETATM39800 O HOH B9012 34.430 46.566 -28.028 1.00 0.00 O +HETATM39801 H1 HOH B9012 34.223 46.154 -28.866 1.00 0.00 H +HETATM39802 H2 HOH B9012 33.606 46.965 -27.747 1.00 0.00 H +HETATM39803 O HOH B9013 11.979 52.344 -22.343 1.00 0.00 O +HETATM39804 H1 HOH B9013 11.392 52.450 -23.092 1.00 0.00 H +HETATM39805 H2 HOH B9013 12.436 53.182 -22.276 1.00 0.00 H +HETATM39806 O HOH B9014 7.822 42.247 -28.125 1.00 0.00 O +HETATM39807 H1 HOH B9014 7.614 41.829 -28.961 1.00 0.00 H +HETATM39808 H2 HOH B9014 8.387 42.984 -28.360 1.00 0.00 H +HETATM39809 O HOH B9015 25.982 41.006 -28.751 1.00 0.00 O +HETATM39810 H1 HOH B9015 26.873 40.879 -29.077 1.00 0.00 H +HETATM39811 H2 HOH B9015 25.956 41.923 -28.476 1.00 0.00 H +HETATM39812 O HOH B9016 16.836 53.045 -33.514 1.00 0.00 O +HETATM39813 H1 HOH B9016 17.121 53.000 -32.602 1.00 0.00 H +HETATM39814 H2 HOH B9016 16.097 53.653 -33.505 1.00 0.00 H +HETATM39815 O HOH B9017 10.917 56.411 -41.901 1.00 0.00 O +HETATM39816 H1 HOH B9017 11.826 56.215 -41.672 1.00 0.00 H +HETATM39817 H2 HOH B9017 10.723 55.825 -42.632 1.00 0.00 H +HETATM39818 O HOH B9018 11.589 41.110 -32.306 1.00 0.00 O +HETATM39819 H1 HOH B9018 12.337 41.705 -32.262 1.00 0.00 H +HETATM39820 H2 HOH B9018 10.830 41.664 -32.122 1.00 0.00 H +HETATM39821 O HOH B9019 19.665 49.116 -33.113 1.00 0.00 O +HETATM39822 H1 HOH B9019 18.714 49.042 -33.195 1.00 0.00 H +HETATM39823 H2 HOH B9019 20.005 48.333 -33.547 1.00 0.00 H +HETATM39824 O HOH B9020 19.469 55.807 -23.230 1.00 0.00 O +HETATM39825 H1 HOH B9020 19.011 55.420 -23.976 1.00 0.00 H +HETATM39826 H2 HOH B9020 19.781 56.653 -23.554 1.00 0.00 H +HETATM39827 O HOH B9021 23.554 53.709 -29.005 1.00 0.00 O +HETATM39828 H1 HOH B9021 22.601 53.729 -28.925 1.00 0.00 H +HETATM39829 H2 HOH B9021 23.873 53.958 -28.137 1.00 0.00 H +HETATM39830 O HOH B9022 23.592 44.592 -42.811 1.00 0.00 O +HETATM39831 H1 HOH B9022 22.680 44.860 -42.695 1.00 0.00 H +HETATM39832 H2 HOH B9022 23.826 44.173 -41.982 1.00 0.00 H +HETATM39833 O HOH B9023 11.710 51.570 -40.019 1.00 0.00 O +HETATM39834 H1 HOH B9023 10.890 52.063 -40.056 1.00 0.00 H +HETATM39835 H2 HOH B9023 12.348 52.192 -39.670 1.00 0.00 H +HETATM39836 O HOH B9024 26.413 51.774 -25.544 1.00 0.00 O +HETATM39837 H1 HOH B9024 26.959 51.061 -25.875 1.00 0.00 H +HETATM39838 H2 HOH B9024 26.539 52.485 -26.173 1.00 0.00 H +HETATM39839 O HOH B9025 21.724 50.561 -33.563 1.00 0.00 O +HETATM39840 H1 HOH B9025 20.935 50.172 -33.186 1.00 0.00 H +HETATM39841 H2 HOH B9025 21.961 49.976 -34.282 1.00 0.00 H +HETATM39842 O HOH B9026 17.508 51.755 -40.005 1.00 0.00 O +HETATM39843 H1 HOH B9026 17.224 51.777 -39.092 1.00 0.00 H +HETATM39844 H2 HOH B9026 17.912 50.894 -40.111 1.00 0.00 H +HETATM39845 O HOH B9027 12.010 43.692 -36.867 1.00 0.00 O +HETATM39846 H1 HOH B9027 12.452 43.975 -36.067 1.00 0.00 H +HETATM39847 H2 HOH B9027 12.405 44.222 -37.560 1.00 0.00 H +HETATM39848 O HOH B9028 23.450 50.485 -18.431 1.00 0.00 O +HETATM39849 H1 HOH B9028 22.679 50.022 -18.759 1.00 0.00 H +HETATM39850 H2 HOH B9028 24.187 50.069 -18.877 1.00 0.00 H +HETATM39851 O HOH B9029 26.621 56.631 -41.659 1.00 0.00 O +HETATM39852 H1 HOH B9029 26.978 57.505 -41.818 1.00 0.00 H +HETATM39853 H2 HOH B9029 26.033 56.744 -40.913 1.00 0.00 H +HETATM39854 O HOH B9030 32.781 52.901 -26.615 1.00 0.00 O +HETATM39855 H1 HOH B9030 33.129 52.315 -25.943 1.00 0.00 H +HETATM39856 H2 HOH B9030 32.099 52.389 -27.050 1.00 0.00 H +HETATM39857 O HOH B9031 34.110 50.749 -33.504 1.00 0.00 O +HETATM39858 H1 HOH B9031 34.524 50.989 -32.675 1.00 0.00 H +HETATM39859 H2 HOH B9031 34.530 51.312 -34.154 1.00 0.00 H +HETATM39860 O HOH B9032 12.060 49.055 -33.477 1.00 0.00 O +HETATM39861 H1 HOH B9032 11.282 49.610 -33.534 1.00 0.00 H +HETATM39862 H2 HOH B9032 11.821 48.257 -33.949 1.00 0.00 H +HETATM39863 O HOH B9033 23.602 50.010 -38.805 1.00 0.00 O +HETATM39864 H1 HOH B9033 24.192 50.754 -38.680 1.00 0.00 H +HETATM39865 H2 HOH B9033 23.854 49.387 -38.124 1.00 0.00 H +HETATM39866 O HOH B9034 20.192 51.146 -30.640 1.00 0.00 O +HETATM39867 H1 HOH B9034 20.941 51.736 -30.729 1.00 0.00 H +HETATM39868 H2 HOH B9034 20.470 50.339 -31.074 1.00 0.00 H +HETATM39869 O HOH B9035 16.161 44.651 -32.060 1.00 0.00 O +HETATM39870 H1 HOH B9035 16.075 45.322 -32.738 1.00 0.00 H +HETATM39871 H2 HOH B9035 17.008 44.829 -31.652 1.00 0.00 H +HETATM39872 O HOH B9036 13.630 53.615 -38.858 1.00 0.00 O +HETATM39873 H1 HOH B9036 14.312 54.229 -39.129 1.00 0.00 H +HETATM39874 H2 HOH B9036 13.554 53.742 -37.912 1.00 0.00 H +HETATM39875 O HOH B9037 23.485 45.611 -36.825 1.00 0.00 O +HETATM39876 H1 HOH B9037 24.402 45.426 -37.027 1.00 0.00 H +HETATM39877 H2 HOH B9037 22.996 45.221 -37.549 1.00 0.00 H +HETATM39878 O HOH B9038 30.449 47.244 -34.535 1.00 0.00 O +HETATM39879 H1 HOH B9038 30.559 46.545 -35.180 1.00 0.00 H +HETATM39880 H2 HOH B9038 31.127 47.882 -34.755 1.00 0.00 H +HETATM39881 O HOH B9039 15.278 51.656 -35.269 1.00 0.00 O +HETATM39882 H1 HOH B9039 16.032 52.092 -34.872 1.00 0.00 H +HETATM39883 H2 HOH B9039 14.906 51.128 -34.563 1.00 0.00 H +HETATM39884 O HOH B9040 23.469 51.147 -22.072 1.00 0.00 O +HETATM39885 H1 HOH B9040 23.206 50.311 -21.688 1.00 0.00 H +HETATM39886 H2 HOH B9040 22.652 51.637 -22.165 1.00 0.00 H +HETATM39887 O HOH B9041 22.035 43.443 -24.097 1.00 0.00 O +HETATM39888 H1 HOH B9041 22.738 44.093 -24.100 1.00 0.00 H +HETATM39889 H2 HOH B9041 21.825 43.321 -23.171 1.00 0.00 H +HETATM39890 O HOH B9042 17.273 47.941 -19.538 1.00 0.00 O +HETATM39891 H1 HOH B9042 17.548 47.308 -18.874 1.00 0.00 H +HETATM39892 H2 HOH B9042 17.559 48.787 -19.194 1.00 0.00 H +HETATM39893 O HOH B9043 23.967 48.450 -26.129 1.00 0.00 O +HETATM39894 H1 HOH B9043 23.823 49.265 -25.648 1.00 0.00 H +HETATM39895 H2 HOH B9043 24.883 48.230 -25.960 1.00 0.00 H +HETATM39896 O HOH B9044 13.452 49.519 -41.243 1.00 0.00 O +HETATM39897 H1 HOH B9044 14.327 49.209 -41.011 1.00 0.00 H +HETATM39898 H2 HOH B9044 12.998 49.608 -40.405 1.00 0.00 H +HETATM39899 O HOH B9045 13.095 49.368 -16.656 1.00 0.00 O +HETATM39900 H1 HOH B9045 12.707 49.965 -16.016 1.00 0.00 H +HETATM39901 H2 HOH B9045 13.497 49.942 -17.307 1.00 0.00 H +HETATM39902 O HOH B9046 19.116 48.174 -25.363 1.00 0.00 O +HETATM39903 H1 HOH B9046 18.200 48.287 -25.107 1.00 0.00 H +HETATM39904 H2 HOH B9046 19.346 48.994 -25.800 1.00 0.00 H +HETATM39905 O HOH B9047 32.761 53.304 -36.569 1.00 0.00 O +HETATM39906 H1 HOH B9047 31.841 53.538 -36.691 1.00 0.00 H +HETATM39907 H2 HOH B9047 33.159 54.088 -36.191 1.00 0.00 H +HETATM39908 O HOH B9048 11.020 49.651 -21.601 1.00 0.00 O +HETATM39909 H1 HOH B9048 10.116 49.898 -21.407 1.00 0.00 H +HETATM39910 H2 HOH B9048 11.510 50.471 -21.546 1.00 0.00 H +HETATM39911 O HOH B9049 21.327 53.460 -21.636 1.00 0.00 O +HETATM39912 H1 HOH B9049 20.557 54.026 -21.692 1.00 0.00 H +HETATM39913 H2 HOH B9049 21.373 53.208 -20.714 1.00 0.00 H +HETATM39914 O HOH B9050 11.004 45.665 -38.605 1.00 0.00 O +HETATM39915 H1 HOH B9050 11.566 46.407 -38.828 1.00 0.00 H +HETATM39916 H2 HOH B9050 10.755 45.818 -37.693 1.00 0.00 H +HETATM39917 O HOH B9051 21.827 52.598 -18.818 1.00 0.00 O +HETATM39918 H1 HOH B9051 22.580 52.195 -18.386 1.00 0.00 H +HETATM39919 H2 HOH B9051 21.136 51.937 -18.762 1.00 0.00 H +HETATM39920 O HOH B9052 25.936 52.496 -21.625 1.00 0.00 O +HETATM39921 H1 HOH B9052 25.194 52.521 -21.022 1.00 0.00 H +HETATM39922 H2 HOH B9052 25.662 53.037 -22.366 1.00 0.00 H +HETATM39923 O HOH B9053 29.215 51.090 -39.804 1.00 0.00 O +HETATM39924 H1 HOH B9053 28.323 51.436 -39.822 1.00 0.00 H +HETATM39925 H2 HOH B9053 29.740 51.758 -40.245 1.00 0.00 H +HETATM39926 O HOH B9054 24.045 54.585 -22.419 1.00 0.00 O +HETATM39927 H1 HOH B9054 24.468 55.006 -21.670 1.00 0.00 H +HETATM39928 H2 HOH B9054 23.153 54.406 -22.121 1.00 0.00 H +HETATM39929 O HOH B9055 20.604 54.979 -19.190 1.00 0.00 O +HETATM39930 H1 HOH B9055 21.259 55.533 -19.615 1.00 0.00 H +HETATM39931 H2 HOH B9055 21.115 54.312 -18.732 1.00 0.00 H +HETATM39932 O HOH B9056 23.351 48.829 -28.614 1.00 0.00 O +HETATM39933 H1 HOH B9056 23.836 49.654 -28.612 1.00 0.00 H +HETATM39934 H2 HOH B9056 23.391 48.525 -27.707 1.00 0.00 H +HETATM39935 O HOH B9057 22.687 44.105 -39.451 1.00 0.00 O +HETATM39936 H1 HOH B9057 22.951 43.242 -39.132 1.00 0.00 H +HETATM39937 H2 HOH B9057 21.961 43.927 -40.050 1.00 0.00 H +HETATM39938 O HOH B9058 17.771 52.864 -19.664 1.00 0.00 O +HETATM39939 H1 HOH B9058 18.424 52.971 -20.356 1.00 0.00 H +HETATM39940 H2 HOH B9058 17.456 53.751 -19.492 1.00 0.00 H +HETATM39941 O HOH B9059 14.928 44.563 -26.466 1.00 0.00 O +HETATM39942 H1 HOH B9059 14.106 44.580 -26.956 1.00 0.00 H +HETATM39943 H2 HOH B9059 14.659 44.524 -25.548 1.00 0.00 H +HETATM39944 O HOH B9060 15.913 49.701 -30.547 1.00 0.00 O +HETATM39945 H1 HOH B9060 16.469 48.929 -30.655 1.00 0.00 H +HETATM39946 H2 HOH B9060 15.811 49.792 -29.599 1.00 0.00 H +HETATM39947 O HOH B9061 17.148 50.469 -18.512 1.00 0.00 O +HETATM39948 H1 HOH B9061 17.403 51.302 -18.910 1.00 0.00 H +HETATM39949 H2 HOH B9061 16.382 50.189 -19.013 1.00 0.00 H +HETATM39950 O HOH B9062 34.459 47.086 -40.857 1.00 0.00 O +HETATM39951 H1 HOH B9062 34.498 46.792 -39.947 1.00 0.00 H +HETATM39952 H2 HOH B9062 35.168 46.611 -41.292 1.00 0.00 H +HETATM39953 O HOH B9063 18.460 45.910 -17.289 1.00 0.00 O +HETATM39954 H1 HOH B9063 17.850 46.614 -17.071 1.00 0.00 H +HETATM39955 H2 HOH B9063 17.918 45.246 -17.715 1.00 0.00 H +HETATM39956 O HOH B9064 27.702 49.201 -13.661 1.00 0.00 O +HETATM39957 H1 HOH B9064 28.588 48.841 -13.714 1.00 0.00 H +HETATM39958 H2 HOH B9064 27.128 48.446 -13.786 1.00 0.00 H +HETATM39959 O HOH B9065 23.465 45.615 -24.793 1.00 0.00 O +HETATM39960 H1 HOH B9065 24.368 45.434 -25.056 1.00 0.00 H +HETATM39961 H2 HOH B9065 23.414 46.570 -24.750 1.00 0.00 H +HETATM39962 O HOH B9066 27.205 49.907 -29.587 1.00 0.00 O +HETATM39963 H1 HOH B9066 26.430 50.329 -29.216 1.00 0.00 H +HETATM39964 H2 HOH B9066 27.328 50.333 -30.435 1.00 0.00 H +HETATM39965 O HOH B9067 8.671 52.687 -17.536 1.00 0.00 O +HETATM39966 H1 HOH B9067 9.163 52.539 -18.343 1.00 0.00 H +HETATM39967 H2 HOH B9067 8.360 51.818 -17.281 1.00 0.00 H +HETATM39968 O HOH B9068 11.292 47.989 -24.893 1.00 0.00 O +HETATM39969 H1 HOH B9068 11.891 47.693 -24.207 1.00 0.00 H +HETATM39970 H2 HOH B9068 10.817 47.200 -25.153 1.00 0.00 H +HETATM39971 O HOH B9069 11.539 46.078 -19.969 1.00 0.00 O +HETATM39972 H1 HOH B9069 11.492 45.122 -19.984 1.00 0.00 H +HETATM39973 H2 HOH B9069 10.886 46.361 -20.608 1.00 0.00 H +HETATM39974 O HOH B9070 9.183 52.596 -39.870 1.00 0.00 O +HETATM39975 H1 HOH B9070 8.350 52.228 -39.573 1.00 0.00 H +HETATM39976 H2 HOH B9070 9.090 53.539 -39.734 1.00 0.00 H +HETATM39977 O HOH B9071 17.708 42.102 -17.490 1.00 0.00 O +HETATM39978 H1 HOH B9071 17.523 42.156 -16.553 1.00 0.00 H +HETATM39979 H2 HOH B9071 17.303 42.886 -17.861 1.00 0.00 H +HETATM39980 O HOH B9072 9.101 49.417 -15.998 1.00 0.00 O +HETATM39981 H1 HOH B9072 9.337 48.531 -16.272 1.00 0.00 H +HETATM39982 H2 HOH B9072 9.726 49.629 -15.305 1.00 0.00 H +HETATM39983 O HOH B9073 25.744 43.651 -28.118 1.00 0.00 O +HETATM39984 H1 HOH B9073 26.236 44.315 -28.601 1.00 0.00 H +HETATM39985 H2 HOH B9073 24.892 43.620 -28.553 1.00 0.00 H +HETATM39986 O HOH B9074 15.918 56.736 -16.909 1.00 0.00 O +HETATM39987 H1 HOH B9074 16.241 56.198 -17.633 1.00 0.00 H +HETATM39988 H2 HOH B9074 16.163 57.630 -17.147 1.00 0.00 H +HETATM39989 O HOH B9075 11.324 46.375 -15.180 1.00 0.00 O +HETATM39990 H1 HOH B9075 11.901 46.598 -15.910 1.00 0.00 H +HETATM39991 H2 HOH B9075 11.858 46.521 -14.399 1.00 0.00 H +HETATM39992 O HOH B9076 14.651 49.914 -19.742 1.00 0.00 O +HETATM39993 H1 HOH B9076 13.993 50.507 -19.379 1.00 0.00 H +HETATM39994 H2 HOH B9076 14.165 49.118 -19.958 1.00 0.00 H +HETATM39995 O HOH B9077 8.264 49.002 -30.490 1.00 0.00 O +HETATM39996 H1 HOH B9077 7.753 49.623 -29.972 1.00 0.00 H +HETATM39997 H2 HOH B9077 7.612 48.421 -30.880 1.00 0.00 H +HETATM39998 O HOH B9078 15.748 41.577 -39.733 1.00 0.00 O +HETATM39999 H1 HOH B9078 15.198 41.648 -40.514 1.00 0.00 H +HETATM40000 H2 HOH B9078 16.602 41.908 -40.011 1.00 0.00 H +HETATM40001 O HOH B9079 12.783 46.954 -17.604 1.00 0.00 O +HETATM40002 H1 HOH B9079 12.302 46.840 -18.423 1.00 0.00 H +HETATM40003 H2 HOH B9079 12.902 47.900 -17.525 1.00 0.00 H +HETATM40004 O HOH B9080 19.939 50.634 -18.145 1.00 0.00 O +HETATM40005 H1 HOH B9080 19.101 50.500 -18.587 1.00 0.00 H +HETATM40006 H2 HOH B9080 20.238 49.752 -17.925 1.00 0.00 H +HETATM40007 O HOH B9081 30.396 45.884 -25.999 1.00 0.00 O +HETATM40008 H1 HOH B9081 29.457 45.844 -26.181 1.00 0.00 H +HETATM40009 H2 HOH B9081 30.810 45.555 -26.797 1.00 0.00 H +HETATM40010 O HOH B9082 10.785 51.283 -28.027 1.00 0.00 O +HETATM40011 H1 HOH B9082 10.021 50.863 -27.633 1.00 0.00 H +HETATM40012 H2 HOH B9082 11.535 50.837 -27.632 1.00 0.00 H +HETATM40013 O HOH B9083 17.051 41.228 -20.781 1.00 0.00 O +HETATM40014 H1 HOH B9083 17.426 41.109 -19.908 1.00 0.00 H +HETATM40015 H2 HOH B9083 17.801 41.434 -21.339 1.00 0.00 H +HETATM40016 O HOH B9084 10.002 41.849 -20.553 1.00 0.00 O +HETATM40017 H1 HOH B9084 10.673 42.401 -20.150 1.00 0.00 H +HETATM40018 H2 HOH B9084 9.382 42.468 -20.937 1.00 0.00 H +HETATM40019 O HOH B9085 13.430 56.358 -36.081 1.00 0.00 O +HETATM40020 H1 HOH B9085 13.243 55.428 -35.956 1.00 0.00 H +HETATM40021 H2 HOH B9085 13.461 56.719 -35.195 1.00 0.00 H +HETATM40022 O HOH B9086 15.174 54.659 -15.154 1.00 0.00 O +HETATM40023 H1 HOH B9086 15.597 55.424 -15.545 1.00 0.00 H +HETATM40024 H2 HOH B9086 14.688 55.009 -14.407 1.00 0.00 H +HETATM40025 O HOH B9087 18.359 52.028 -24.187 1.00 0.00 O +HETATM40026 H1 HOH B9087 17.857 51.238 -24.384 1.00 0.00 H +HETATM40027 H2 HOH B9087 18.280 52.565 -24.976 1.00 0.00 H +HETATM40028 O HOH B9088 16.440 44.324 -18.439 1.00 0.00 O +HETATM40029 H1 HOH B9088 15.541 44.387 -18.116 1.00 0.00 H +HETATM40030 H2 HOH B9088 16.350 44.278 -19.391 1.00 0.00 H +HETATM40031 O HOH B9089 13.787 51.222 -13.628 1.00 0.00 O +HETATM40032 H1 HOH B9089 14.735 51.352 -13.620 1.00 0.00 H +HETATM40033 H2 HOH B9089 13.618 50.636 -12.890 1.00 0.00 H +HETATM40034 O HOH B9090 13.039 48.061 -20.606 1.00 0.00 O +HETATM40035 H1 HOH B9090 12.632 47.203 -20.488 1.00 0.00 H +HETATM40036 H2 HOH B9090 12.526 48.477 -21.299 1.00 0.00 H +HETATM40037 O HOH B9091 34.562 39.719 -15.777 1.00 0.00 O +HETATM40038 H1 HOH B9091 34.932 40.463 -15.302 1.00 0.00 H +HETATM40039 H2 HOH B9091 35.087 39.658 -16.575 1.00 0.00 H +HETATM40040 O HOH B9092 24.455 43.345 -20.795 1.00 0.00 O +HETATM40041 H1 HOH B9092 24.487 42.431 -20.511 1.00 0.00 H +HETATM40042 H2 HOH B9092 24.965 43.362 -21.605 1.00 0.00 H +HETATM40043 O HOH B9093 18.662 54.216 -39.904 1.00 0.00 O +HETATM40044 H1 HOH B9093 19.058 54.491 -40.730 1.00 0.00 H +HETATM40045 H2 HOH B9093 18.230 53.387 -40.109 1.00 0.00 H +HETATM40046 O HOH B9094 14.848 50.646 -22.344 1.00 0.00 O +HETATM40047 H1 HOH B9094 13.924 50.803 -22.538 1.00 0.00 H +HETATM40048 H2 HOH B9094 14.856 50.358 -21.431 1.00 0.00 H +HETATM40049 O HOH B9095 13.817 56.967 -19.555 1.00 0.00 O +HETATM40050 H1 HOH B9095 14.697 56.882 -19.189 1.00 0.00 H +HETATM40051 H2 HOH B9095 13.603 57.895 -19.454 1.00 0.00 H +HETATM40052 O HOH B9096 12.839 47.820 -37.759 1.00 0.00 O +HETATM40053 H1 HOH B9096 12.270 48.572 -37.594 1.00 0.00 H +HETATM40054 H2 HOH B9096 13.597 47.963 -37.193 1.00 0.00 H +HETATM40055 O HOH B9097 35.744 47.979 -31.723 1.00 0.00 O +HETATM40056 H1 HOH B9097 35.821 47.065 -31.998 1.00 0.00 H +HETATM40057 H2 HOH B9097 34.922 48.278 -32.111 1.00 0.00 H +HETATM40058 O HOH B9098 26.693 49.454 -41.131 1.00 0.00 O +HETATM40059 H1 HOH B9098 27.161 48.831 -40.576 1.00 0.00 H +HETATM40060 H2 HOH B9098 27.173 49.445 -41.960 1.00 0.00 H +HETATM40061 O HOH B9099 12.537 44.384 -27.674 1.00 0.00 O +HETATM40062 H1 HOH B9099 12.055 44.936 -28.289 1.00 0.00 H +HETATM40063 H2 HOH B9099 11.910 44.199 -26.975 1.00 0.00 H +HETATM40064 O HOH B9100 20.879 48.093 -17.812 1.00 0.00 O +HETATM40065 H1 HOH B9100 20.165 47.460 -17.741 1.00 0.00 H +HETATM40066 H2 HOH B9100 21.350 48.018 -16.982 1.00 0.00 H +HETATM40067 O HOH B9101 21.780 56.649 -36.232 1.00 0.00 O +HETATM40068 H1 HOH B9101 21.075 56.355 -36.810 1.00 0.00 H +HETATM40069 H2 HOH B9101 21.338 56.891 -35.418 1.00 0.00 H +HETATM40070 O HOH B9102 7.245 49.475 -17.939 1.00 0.00 O +HETATM40071 H1 HOH B9102 7.954 49.351 -17.308 1.00 0.00 H +HETATM40072 H2 HOH B9102 7.681 49.782 -18.733 1.00 0.00 H +HETATM40073 O HOH B9103 21.071 39.975 -29.916 1.00 0.00 O +HETATM40074 H1 HOH B9103 21.736 39.325 -29.687 1.00 0.00 H +HETATM40075 H2 HOH B9103 21.216 40.694 -29.302 1.00 0.00 H +HETATM40076 O HOH B9104 10.743 43.820 -16.272 1.00 0.00 O +HETATM40077 H1 HOH B9104 9.815 43.955 -16.463 1.00 0.00 H +HETATM40078 H2 HOH B9104 10.977 44.544 -15.692 1.00 0.00 H +HETATM40079 O HOH B9105 10.196 52.575 -19.800 1.00 0.00 O +HETATM40080 H1 HOH B9105 10.155 53.521 -19.658 1.00 0.00 H +HETATM40081 H2 HOH B9105 10.512 52.482 -20.699 1.00 0.00 H +HETATM40082 O HOH B9106 20.944 51.869 -26.811 1.00 0.00 O +HETATM40083 H1 HOH B9106 20.563 52.627 -26.367 1.00 0.00 H +HETATM40084 H2 HOH B9106 21.801 51.756 -26.400 1.00 0.00 H +HETATM40085 O HOH B9107 12.839 51.629 -18.751 1.00 0.00 O +HETATM40086 H1 HOH B9107 11.998 51.950 -19.079 1.00 0.00 H +HETATM40087 H2 HOH B9107 13.188 52.355 -18.235 1.00 0.00 H +HETATM40088 O HOH B9108 5.795 48.622 -22.774 1.00 0.00 O +HETATM40089 H1 HOH B9108 5.511 47.819 -22.338 1.00 0.00 H +HETATM40090 H2 HOH B9108 5.609 49.317 -22.143 1.00 0.00 H +HETATM40091 O HOH B9109 16.993 49.744 -24.390 1.00 0.00 O +HETATM40092 H1 HOH B9109 16.379 49.086 -24.715 1.00 0.00 H +HETATM40093 H2 HOH B9109 16.841 49.769 -23.445 1.00 0.00 H +HETATM40094 O HOH B9110 16.405 49.781 -27.790 1.00 0.00 O +HETATM40095 H1 HOH B9110 17.338 49.974 -27.884 1.00 0.00 H +HETATM40096 H2 HOH B9110 16.375 49.003 -27.234 1.00 0.00 H +HETATM40097 O HOH B9111 9.185 47.005 -17.101 1.00 0.00 O +HETATM40098 H1 HOH B9111 9.985 46.486 -17.017 1.00 0.00 H +HETATM40099 H2 HOH B9111 9.039 47.069 -18.045 1.00 0.00 H +HETATM40100 O HOH B9112 25.456 55.563 -30.058 1.00 0.00 O +HETATM40101 H1 HOH B9112 26.215 55.515 -29.477 1.00 0.00 H +HETATM40102 H2 HOH B9112 24.922 54.805 -29.819 1.00 0.00 H +HETATM40103 O HOH B9113 6.619 53.994 -13.506 1.00 0.00 O +HETATM40104 H1 HOH B9113 7.167 54.758 -13.688 1.00 0.00 H +HETATM40105 H2 HOH B9113 6.577 53.951 -12.551 1.00 0.00 H +HETATM40106 O HOH B9114 16.974 53.008 -14.261 1.00 0.00 O +HETATM40107 H1 HOH B9114 16.334 53.555 -14.716 1.00 0.00 H +HETATM40108 H2 HOH B9114 17.532 52.661 -14.957 1.00 0.00 H +HETATM40109 O HOH B9115 34.061 41.131 -25.373 1.00 0.00 O +HETATM40110 H1 HOH B9115 34.004 40.207 -25.129 1.00 0.00 H +HETATM40111 H2 HOH B9115 34.007 41.602 -24.541 1.00 0.00 H +HETATM40112 O HOH B9116 22.591 56.428 -20.515 1.00 0.00 O +HETATM40113 H1 HOH B9116 22.435 57.351 -20.314 1.00 0.00 H +HETATM40114 H2 HOH B9116 23.491 56.402 -20.839 1.00 0.00 H +HETATM40115 O HOH B9117 32.558 51.722 -41.284 1.00 0.00 O +HETATM40116 H1 HOH B9117 32.549 52.297 -40.518 1.00 0.00 H +HETATM40117 H2 HOH B9117 33.262 51.098 -41.109 1.00 0.00 H +HETATM40118 O HOH B9118 21.462 43.125 -41.652 1.00 0.00 O +HETATM40119 H1 HOH B9118 22.021 42.349 -41.690 1.00 0.00 H +HETATM40120 H2 HOH B9118 21.117 43.216 -42.540 1.00 0.00 H +HETATM40121 O HOH B9119 6.503 43.232 -19.185 1.00 0.00 O +HETATM40122 H1 HOH B9119 6.184 42.355 -19.396 1.00 0.00 H +HETATM40123 H2 HOH B9119 7.266 43.353 -19.751 1.00 0.00 H +HETATM40124 O HOH B9120 16.147 46.992 -27.218 1.00 0.00 O +HETATM40125 H1 HOH B9120 16.172 46.138 -26.786 1.00 0.00 H +HETATM40126 H2 HOH B9120 15.769 46.814 -28.079 1.00 0.00 H +HETATM40127 O HOH B9121 21.186 44.003 -17.030 1.00 0.00 O +HETATM40128 H1 HOH B9121 20.491 44.661 -17.019 1.00 0.00 H +HETATM40129 H2 HOH B9121 21.419 43.915 -17.954 1.00 0.00 H +HETATM40130 O HOH B9122 15.006 47.898 -14.888 1.00 0.00 O +HETATM40131 H1 HOH B9122 14.430 47.991 -15.647 1.00 0.00 H +HETATM40132 H2 HOH B9122 15.815 48.340 -15.145 1.00 0.00 H +HETATM40133 O HOH B9123 13.575 46.911 -23.409 1.00 0.00 O +HETATM40134 H1 HOH B9123 13.552 45.955 -23.436 1.00 0.00 H +HETATM40135 H2 HOH B9123 14.415 47.120 -22.999 1.00 0.00 H +HETATM40136 O HOH B9124 6.750 45.868 -33.504 1.00 0.00 O +HETATM40137 H1 HOH B9124 6.277 46.135 -34.292 1.00 0.00 H +HETATM40138 H2 HOH B9124 7.549 46.395 -33.513 1.00 0.00 H +HETATM40139 O HOH B9125 19.595 55.346 -37.354 1.00 0.00 O +HETATM40140 H1 HOH B9125 19.746 54.408 -37.468 1.00 0.00 H +HETATM40141 H2 HOH B9125 19.011 55.584 -38.074 1.00 0.00 H +HETATM40142 O HOH B9126 7.796 44.491 -31.055 1.00 0.00 O +HETATM40143 H1 HOH B9126 7.320 44.832 -31.812 1.00 0.00 H +HETATM40144 H2 HOH B9126 7.472 45.005 -30.316 1.00 0.00 H +HETATM40145 O HOH B9127 19.488 46.553 -40.675 1.00 0.00 O +HETATM40146 H1 HOH B9127 18.696 47.016 -40.951 1.00 0.00 H +HETATM40147 H2 HOH B9127 19.179 45.908 -40.039 1.00 0.00 H +HETATM40148 O HOH B9128 18.719 44.940 -38.481 1.00 0.00 O +HETATM40149 H1 HOH B9128 19.311 44.931 -37.729 1.00 0.00 H +HETATM40150 H2 HOH B9128 18.026 44.322 -38.248 1.00 0.00 H +HETATM40151 O HOH B9129 14.795 45.252 -37.397 1.00 0.00 O +HETATM40152 H1 HOH B9129 14.479 45.485 -38.270 1.00 0.00 H +HETATM40153 H2 HOH B9129 15.047 44.332 -37.470 1.00 0.00 H +HETATM40154 O HOH B9130 8.875 55.298 -39.935 1.00 0.00 O +HETATM40155 H1 HOH B9130 9.264 55.956 -40.511 1.00 0.00 H +HETATM40156 H2 HOH B9130 9.428 55.306 -39.154 1.00 0.00 H +HETATM40157 O HOH B9131 15.792 54.150 -25.212 1.00 0.00 O +HETATM40158 H1 HOH B9131 15.334 53.313 -25.292 1.00 0.00 H +HETATM40159 H2 HOH B9131 16.565 54.055 -25.768 1.00 0.00 H +HETATM40160 O HOH B9132 18.484 41.866 -33.537 1.00 0.00 O +HETATM40161 H1 HOH B9132 19.262 41.370 -33.281 1.00 0.00 H +HETATM40162 H2 HOH B9132 18.267 42.388 -32.765 1.00 0.00 H +HETATM40163 O HOH B9133 6.243 54.557 -40.712 1.00 0.00 O +HETATM40164 H1 HOH B9133 5.614 55.268 -40.593 1.00 0.00 H +HETATM40165 H2 HOH B9133 7.094 54.957 -40.535 1.00 0.00 H +HETATM40166 O HOH B9134 13.306 55.451 -24.918 1.00 0.00 O +HETATM40167 H1 HOH B9134 13.009 55.420 -24.009 1.00 0.00 H +HETATM40168 H2 HOH B9134 14.083 54.892 -24.937 1.00 0.00 H +HETATM40169 O HOH B9135 25.714 42.846 -41.727 1.00 0.00 O +HETATM40170 H1 HOH B9135 26.061 42.162 -42.300 1.00 0.00 H +HETATM40171 H2 HOH B9135 24.853 42.522 -41.462 1.00 0.00 H +HETATM40172 O HOH B9136 33.805 42.236 -22.994 1.00 0.00 O +HETATM40173 H1 HOH B9136 33.003 42.023 -22.516 1.00 0.00 H +HETATM40174 H2 HOH B9136 34.057 43.100 -22.669 1.00 0.00 H +HETATM40175 O HOH B9137 6.410 56.501 -27.228 1.00 0.00 O +HETATM40176 H1 HOH B9137 5.806 56.067 -26.625 1.00 0.00 H +HETATM40177 H2 HOH B9137 5.935 57.276 -27.527 1.00 0.00 H +HETATM40178 O HOH B9138 16.061 41.258 -27.423 1.00 0.00 O +HETATM40179 H1 HOH B9138 16.227 41.286 -26.480 1.00 0.00 H +HETATM40180 H2 HOH B9138 16.336 42.118 -27.740 1.00 0.00 H +HETATM40181 O HOH B9139 31.966 48.335 -28.438 1.00 0.00 O +HETATM40182 H1 HOH B9139 31.560 49.202 -28.418 1.00 0.00 H +HETATM40183 H2 HOH B9139 31.228 47.725 -28.445 1.00 0.00 H +HETATM40184 O HOH B9140 19.272 40.257 -41.298 1.00 0.00 O +HETATM40185 H1 HOH B9140 18.491 40.034 -41.804 1.00 0.00 H +HETATM40186 H2 HOH B9140 19.277 41.214 -41.272 1.00 0.00 H +HETATM40187 O HOH B9141 8.802 40.397 -38.571 1.00 0.00 O +HETATM40188 H1 HOH B9141 9.757 40.464 -38.577 1.00 0.00 H +HETATM40189 H2 HOH B9141 8.506 41.222 -38.187 1.00 0.00 H +HETATM40190 O HOH B9142 15.434 55.690 -21.351 1.00 0.00 O +HETATM40191 H1 HOH B9142 14.524 55.965 -21.243 1.00 0.00 H +HETATM40192 H2 HOH B9142 15.377 54.781 -21.645 1.00 0.00 H +HETATM40193 O HOH B9143 18.579 41.119 -30.610 1.00 0.00 O +HETATM40194 H1 HOH B9143 19.202 40.419 -30.413 1.00 0.00 H +HETATM40195 H2 HOH B9143 17.735 40.778 -30.315 1.00 0.00 H +HETATM40196 O HOH B9144 12.828 41.999 -23.348 1.00 0.00 O +HETATM40197 H1 HOH B9144 13.380 41.233 -23.505 1.00 0.00 H +HETATM40198 H2 HOH B9144 12.077 41.658 -22.861 1.00 0.00 H +HETATM40199 O HOH B9145 22.294 52.097 -41.948 1.00 0.00 O +HETATM40200 H1 HOH B9145 21.772 52.852 -42.221 1.00 0.00 H +HETATM40201 H2 HOH B9145 21.860 51.779 -41.156 1.00 0.00 H +HETATM40202 O HOH B9146 17.072 55.678 -19.201 1.00 0.00 O +HETATM40203 H1 HOH B9146 17.716 56.203 -19.677 1.00 0.00 H +HETATM40204 H2 HOH B9146 16.414 55.452 -19.858 1.00 0.00 H +HETATM40205 O HOH B9147 20.129 52.666 -37.273 1.00 0.00 O +HETATM40206 H1 HOH B9147 20.001 52.488 -36.341 1.00 0.00 H +HETATM40207 H2 HOH B9147 19.246 52.655 -37.643 1.00 0.00 H +HETATM40208 O HOH B9148 24.654 54.512 -37.539 1.00 0.00 O +HETATM40209 H1 HOH B9148 24.807 55.355 -37.113 1.00 0.00 H +HETATM40210 H2 HOH B9148 24.450 53.914 -36.820 1.00 0.00 H +HETATM40211 O HOH B9149 32.981 40.124 -30.312 1.00 0.00 O +HETATM40212 H1 HOH B9149 33.138 39.487 -29.615 1.00 0.00 H +HETATM40213 H2 HOH B9149 33.565 40.854 -30.106 1.00 0.00 H +HETATM40214 O HOH B9150 30.848 54.680 -41.792 1.00 0.00 O +HETATM40215 H1 HOH B9150 30.946 53.900 -42.339 1.00 0.00 H +HETATM40216 H2 HOH B9150 30.065 55.115 -42.133 1.00 0.00 H +HETATM40217 O HOH B9151 13.986 43.992 -41.285 1.00 0.00 O +HETATM40218 H1 HOH B9151 14.077 44.635 -40.582 1.00 0.00 H +HETATM40219 H2 HOH B9151 13.165 43.538 -41.091 1.00 0.00 H +HETATM40220 O HOH B9152 27.994 54.444 -34.457 1.00 0.00 O +HETATM40221 H1 HOH B9152 27.368 54.480 -33.734 1.00 0.00 H +HETATM40222 H2 HOH B9152 28.766 54.906 -34.129 1.00 0.00 H +HETATM40223 O HOH B9153 9.069 45.995 -41.240 1.00 0.00 O +HETATM40224 H1 HOH B9153 9.631 46.662 -41.635 1.00 0.00 H +HETATM40225 H2 HOH B9153 9.604 45.613 -40.544 1.00 0.00 H +HETATM40226 O HOH B9154 23.887 52.412 -35.709 1.00 0.00 O +HETATM40227 H1 HOH B9154 23.335 51.784 -36.175 1.00 0.00 H +HETATM40228 H2 HOH B9154 23.287 52.864 -35.116 1.00 0.00 H +HETATM40229 O HOH B9155 5.765 43.373 -37.308 1.00 0.00 O +HETATM40230 H1 HOH B9155 5.620 42.459 -37.550 1.00 0.00 H +HETATM40231 H2 HOH B9155 5.701 43.381 -36.353 1.00 0.00 H +HETATM40232 O HOH B9156 14.324 44.750 -16.926 1.00 0.00 O +HETATM40233 H1 HOH B9156 14.194 44.649 -15.983 1.00 0.00 H +HETATM40234 H2 HOH B9156 13.595 45.301 -17.212 1.00 0.00 H +HETATM40235 O HOH B9157 12.623 55.809 -22.411 1.00 0.00 O +HETATM40236 H1 HOH B9157 12.049 55.551 -21.689 1.00 0.00 H +HETATM40237 H2 HOH B9157 12.622 56.766 -22.387 1.00 0.00 H +HETATM40238 O HOH B9158 19.166 56.811 -20.799 1.00 0.00 O +HETATM40239 H1 HOH B9158 19.729 56.201 -20.322 1.00 0.00 H +HETATM40240 H2 HOH B9158 19.057 56.412 -21.662 1.00 0.00 H +HETATM40241 O HOH B9159 14.088 42.368 -18.216 1.00 0.00 O +HETATM40242 H1 HOH B9159 13.720 41.626 -17.737 1.00 0.00 H +HETATM40243 H2 HOH B9159 14.097 43.083 -17.580 1.00 0.00 H +HETATM40244 O HOH B9160 30.149 56.815 -20.756 1.00 0.00 O +HETATM40245 H1 HOH B9160 30.749 56.121 -20.483 1.00 0.00 H +HETATM40246 H2 HOH B9160 29.321 56.601 -20.327 1.00 0.00 H +HETATM40247 O HOH B9161 32.399 43.479 -20.418 1.00 0.00 O +HETATM40248 H1 HOH B9161 32.401 42.651 -19.938 1.00 0.00 H +HETATM40249 H2 HOH B9161 32.983 44.048 -19.918 1.00 0.00 H +HETATM40250 O HOH B9162 11.114 56.842 -17.686 1.00 0.00 O +HETATM40251 H1 HOH B9162 11.005 55.935 -17.398 1.00 0.00 H +HETATM40252 H2 HOH B9162 11.972 57.099 -17.348 1.00 0.00 H +HETATM40253 O HOH B9163 15.547 43.368 -21.321 1.00 0.00 O +HETATM40254 H1 HOH B9163 14.743 43.275 -20.810 1.00 0.00 H +HETATM40255 H2 HOH B9163 16.137 42.704 -20.965 1.00 0.00 H +HETATM40256 O HOH B9164 14.112 52.471 -30.370 1.00 0.00 O +HETATM40257 H1 HOH B9164 14.386 53.025 -31.100 1.00 0.00 H +HETATM40258 H2 HOH B9164 14.877 51.927 -30.181 1.00 0.00 H +HETATM40259 O HOH B9165 16.473 42.005 -15.016 1.00 0.00 O +HETATM40260 H1 HOH B9165 15.593 41.806 -15.336 1.00 0.00 H +HETATM40261 H2 HOH B9165 16.349 42.224 -14.093 1.00 0.00 H +HETATM40262 O HOH B9166 21.507 41.918 -21.446 1.00 0.00 O +HETATM40263 H1 HOH B9166 21.143 41.770 -20.573 1.00 0.00 H +HETATM40264 H2 HOH B9166 22.411 41.610 -21.384 1.00 0.00 H +HETATM40265 O HOH B9167 20.163 43.171 -14.408 1.00 0.00 O +HETATM40266 H1 HOH B9167 19.800 42.302 -14.584 1.00 0.00 H +HETATM40267 H2 HOH B9167 20.682 43.375 -15.186 1.00 0.00 H +HETATM40268 O HOH B9168 22.730 55.539 -17.238 1.00 0.00 O +HETATM40269 H1 HOH B9168 23.403 56.219 -17.280 1.00 0.00 H +HETATM40270 H2 HOH B9168 21.922 56.013 -17.043 1.00 0.00 H +HETATM40271 O HOH B9169 18.693 41.368 -23.145 1.00 0.00 O +HETATM40272 H1 HOH B9169 19.593 41.418 -22.822 1.00 0.00 H +HETATM40273 H2 HOH B9169 18.568 40.445 -23.365 1.00 0.00 H +HETATM40274 O HOH B9170 13.881 41.081 -15.002 1.00 0.00 O +HETATM40275 H1 HOH B9170 13.224 41.222 -14.320 1.00 0.00 H +HETATM40276 H2 HOH B9170 13.817 40.147 -15.206 1.00 0.00 H +HETATM40277 O HOH B9171 24.115 47.842 -41.538 1.00 0.00 O +HETATM40278 H1 HOH B9171 24.828 48.196 -41.007 1.00 0.00 H +HETATM40279 H2 HOH B9171 23.679 48.614 -41.900 1.00 0.00 H +HETATM40280 O HOH B9172 20.760 57.075 -16.749 1.00 0.00 O +HETATM40281 H1 HOH B9172 20.869 57.506 -15.901 1.00 0.00 H +HETATM40282 H2 HOH B9172 20.173 56.341 -16.571 1.00 0.00 H +HETATM40283 O HOH B9173 30.722 42.827 -17.741 1.00 0.00 O +HETATM40284 H1 HOH B9173 30.388 42.508 -18.579 1.00 0.00 H +HETATM40285 H2 HOH B9173 31.265 42.111 -17.411 1.00 0.00 H +HETATM40286 O HOH B9174 14.714 40.990 -41.970 1.00 0.00 O +HETATM40287 H1 HOH B9174 14.030 40.320 -41.994 1.00 0.00 H +HETATM40288 H2 HOH B9174 14.301 41.768 -42.343 1.00 0.00 H +HETATM40289 O HOH B9175 18.461 56.675 -29.280 1.00 0.00 O +HETATM40290 H1 HOH B9175 18.093 55.795 -29.208 1.00 0.00 H +HETATM40291 H2 HOH B9175 17.822 57.160 -29.803 1.00 0.00 H +HETATM40292 O HOH B9176 18.750 55.049 -16.786 1.00 0.00 O +HETATM40293 H1 HOH B9176 18.628 54.100 -16.809 1.00 0.00 H +HETATM40294 H2 HOH B9176 18.831 55.302 -17.706 1.00 0.00 H +HETATM40295 O HOH B9177 11.130 39.990 -22.248 1.00 0.00 O +HETATM40296 H1 HOH B9177 10.780 40.617 -21.615 1.00 0.00 H +HETATM40297 H2 HOH B9177 10.992 39.135 -21.839 1.00 0.00 H +HETATM40298 O HOH B9178 20.299 47.610 -37.790 1.00 0.00 O +HETATM40299 H1 HOH B9178 20.991 47.489 -38.440 1.00 0.00 H +HETATM40300 H2 HOH B9178 20.028 46.721 -37.561 1.00 0.00 H +HETATM40301 O HOH B9179 17.871 46.160 -35.268 1.00 0.00 O +HETATM40302 H1 HOH B9179 18.692 45.733 -35.511 1.00 0.00 H +HETATM40303 H2 HOH B9179 17.205 45.716 -35.793 1.00 0.00 H +HETATM40304 O HOH B9180 16.402 46.025 -13.179 1.00 0.00 O +HETATM40305 H1 HOH B9180 16.749 46.703 -12.600 1.00 0.00 H +HETATM40306 H2 HOH B9180 15.782 46.486 -13.745 1.00 0.00 H +HETATM40307 O HOH B9181 30.589 54.931 -36.730 1.00 0.00 O +HETATM40308 H1 HOH B9181 29.700 55.158 -37.004 1.00 0.00 H +HETATM40309 H2 HOH B9181 31.120 55.684 -36.988 1.00 0.00 H +HETATM40310 O HOH B9182 25.005 47.360 -30.353 1.00 0.00 O +HETATM40311 H1 HOH B9182 25.192 47.793 -31.186 1.00 0.00 H +HETATM40312 H2 HOH B9182 24.608 48.042 -29.811 1.00 0.00 H +HETATM40313 O HOH B9183 35.567 52.747 -22.988 1.00 0.00 O +HETATM40314 H1 HOH B9183 34.869 53.363 -23.212 1.00 0.00 H +HETATM40315 H2 HOH B9183 35.177 51.884 -23.127 1.00 0.00 H +HETATM40316 O HOH B9184 29.065 47.914 -28.545 1.00 0.00 O +HETATM40317 H1 HOH B9184 28.691 48.282 -29.346 1.00 0.00 H +HETATM40318 H2 HOH B9184 28.699 47.031 -28.493 1.00 0.00 H +HETATM40319 O HOH B9185 33.107 43.808 -32.492 1.00 0.00 O +HETATM40320 H1 HOH B9185 32.965 44.108 -33.389 1.00 0.00 H +HETATM40321 H2 HOH B9185 33.342 42.884 -32.581 1.00 0.00 H +HETATM40322 O HOH B9186 29.470 47.725 -32.012 1.00 0.00 O +HETATM40323 H1 HOH B9186 28.893 48.299 -32.515 1.00 0.00 H +HETATM40324 H2 HOH B9186 30.131 47.438 -32.642 1.00 0.00 H +HETATM40325 O HOH B9187 29.768 41.164 -32.203 1.00 0.00 O +HETATM40326 H1 HOH B9187 28.852 41.283 -31.953 1.00 0.00 H +HETATM40327 H2 HOH B9187 29.738 40.556 -32.941 1.00 0.00 H +HETATM40328 O HOH B9188 5.689 46.542 -25.562 1.00 0.00 O +HETATM40329 H1 HOH B9188 6.407 47.146 -25.373 1.00 0.00 H +HETATM40330 H2 HOH B9188 5.346 46.835 -26.406 1.00 0.00 H +HETATM40331 O HOH B9189 25.016 51.838 -41.437 1.00 0.00 O +HETATM40332 H1 HOH B9189 24.073 51.933 -41.572 1.00 0.00 H +HETATM40333 H2 HOH B9189 25.189 50.911 -41.604 1.00 0.00 H +HETATM40334 O HOH B9190 24.251 44.704 -30.637 1.00 0.00 O +HETATM40335 H1 HOH B9190 24.821 44.297 -31.290 1.00 0.00 H +HETATM40336 H2 HOH B9190 24.625 45.575 -30.501 1.00 0.00 H +HETATM40337 O HOH B9191 33.389 42.599 -39.196 1.00 0.00 O +HETATM40338 H1 HOH B9191 33.844 41.832 -39.544 1.00 0.00 H +HETATM40339 H2 HOH B9191 32.669 42.749 -39.808 1.00 0.00 H +HETATM40340 O HOH B9192 21.498 46.831 -42.485 1.00 0.00 O +HETATM40341 H1 HOH B9192 20.831 46.666 -41.818 1.00 0.00 H +HETATM40342 H2 HOH B9192 22.085 47.471 -42.084 1.00 0.00 H +HETATM40343 O HOH B9193 31.568 45.250 -28.377 1.00 0.00 O +HETATM40344 H1 HOH B9193 31.787 45.653 -29.217 1.00 0.00 H +HETATM40345 H2 HOH B9193 31.391 44.334 -28.589 1.00 0.00 H +HETATM40346 O HOH B9194 31.079 46.784 -37.646 1.00 0.00 O +HETATM40347 H1 HOH B9194 30.514 46.021 -37.767 1.00 0.00 H +HETATM40348 H2 HOH B9194 31.392 46.993 -38.527 1.00 0.00 H +HETATM40349 O HOH B9195 20.426 51.073 -22.650 1.00 0.00 O +HETATM40350 H1 HOH B9195 19.749 51.546 -23.134 1.00 0.00 H +HETATM40351 H2 HOH B9195 21.006 51.759 -22.317 1.00 0.00 H +HETATM40352 O HOH B9196 22.336 46.820 -39.259 1.00 0.00 O +HETATM40353 H1 HOH B9196 22.825 47.329 -39.906 1.00 0.00 H +HETATM40354 H2 HOH B9196 22.413 45.914 -39.559 1.00 0.00 H +HETATM40355 O HOH B9197 11.244 43.730 -25.183 1.00 0.00 O +HETATM40356 H1 HOH B9197 11.758 43.229 -24.551 1.00 0.00 H +HETATM40357 H2 HOH B9197 10.738 43.070 -25.658 1.00 0.00 H +HETATM40358 O HOH B9198 30.925 45.431 -23.406 1.00 0.00 O +HETATM40359 H1 HOH B9198 31.800 45.096 -23.602 1.00 0.00 H +HETATM40360 H2 HOH B9198 30.550 45.638 -24.262 1.00 0.00 H +HETATM40361 O HOH B9199 16.136 46.949 -22.231 1.00 0.00 O +HETATM40362 H1 HOH B9199 16.976 46.607 -22.539 1.00 0.00 H +HETATM40363 H2 HOH B9199 16.257 47.069 -21.289 1.00 0.00 H +HETATM40364 O HOH B9200 11.059 48.739 -29.799 1.00 0.00 O +HETATM40365 H1 HOH B9200 10.173 48.658 -29.447 1.00 0.00 H +HETATM40366 H2 HOH B9200 11.035 49.537 -30.328 1.00 0.00 H +HETATM40367 O HOH B9201 35.161 40.514 -39.769 1.00 0.00 O +HETATM40368 H1 HOH B9201 35.824 40.577 -40.456 1.00 0.00 H +HETATM40369 H2 HOH B9201 34.771 39.648 -39.891 1.00 0.00 H +HETATM40370 O HOH B9202 24.749 51.135 -29.309 1.00 0.00 O +HETATM40371 H1 HOH B9202 24.359 51.213 -30.180 1.00 0.00 H +HETATM40372 H2 HOH B9202 24.391 51.874 -28.818 1.00 0.00 H +HETATM40373 O HOH B9203 29.079 56.428 -25.225 1.00 0.00 O +HETATM40374 H1 HOH B9203 28.638 57.060 -25.793 1.00 0.00 H +HETATM40375 H2 HOH B9203 28.471 56.294 -24.498 1.00 0.00 H +HETATM40376 O HOH B9204 6.187 43.251 -41.039 1.00 0.00 O +HETATM40377 H1 HOH B9204 6.532 43.756 -41.775 1.00 0.00 H +HETATM40378 H2 HOH B9204 5.248 43.184 -41.213 1.00 0.00 H +HETATM40379 O HOH B9205 25.457 51.976 -38.305 1.00 0.00 O +HETATM40380 H1 HOH B9205 25.916 52.136 -37.481 1.00 0.00 H +HETATM40381 H2 HOH B9205 25.183 52.844 -38.600 1.00 0.00 H +HETATM40382 O HOH B9206 23.645 46.821 -15.926 1.00 0.00 O +HETATM40383 H1 HOH B9206 22.954 46.375 -15.437 1.00 0.00 H +HETATM40384 H2 HOH B9206 23.728 46.319 -16.737 1.00 0.00 H +HETATM40385 O HOH B9207 31.189 50.946 -27.670 1.00 0.00 O +HETATM40386 H1 HOH B9207 30.747 50.411 -27.011 1.00 0.00 H +HETATM40387 H2 HOH B9207 30.487 51.456 -28.075 1.00 0.00 H +HETATM40388 O HOH B9208 7.324 54.377 -37.491 1.00 0.00 O +HETATM40389 H1 HOH B9208 6.702 54.327 -38.218 1.00 0.00 H +HETATM40390 H2 HOH B9208 7.390 53.478 -37.170 1.00 0.00 H +HETATM40391 O HOH B9209 32.371 43.428 -25.283 1.00 0.00 O +HETATM40392 H1 HOH B9209 32.094 43.897 -26.070 1.00 0.00 H +HETATM40393 H2 HOH B9209 31.675 42.791 -25.125 1.00 0.00 H +HETATM40394 O HOH B9210 25.524 47.597 -13.911 1.00 0.00 O +HETATM40395 H1 HOH B9210 25.084 47.332 -14.719 1.00 0.00 H +HETATM40396 H2 HOH B9210 24.902 47.383 -13.217 1.00 0.00 H +HETATM40397 O HOH B9211 26.895 40.570 -34.562 1.00 0.00 O +HETATM40398 H1 HOH B9211 27.028 40.914 -33.679 1.00 0.00 H +HETATM40399 H2 HOH B9211 26.220 39.899 -34.458 1.00 0.00 H +HETATM40400 O HOH B9212 29.812 44.244 -13.870 1.00 0.00 O +HETATM40401 H1 HOH B9212 29.548 44.836 -14.574 1.00 0.00 H +HETATM40402 H2 HOH B9212 29.063 44.232 -13.273 1.00 0.00 H +HETATM40403 O HOH B9213 32.649 40.429 -19.789 1.00 0.00 O +HETATM40404 H1 HOH B9213 31.740 40.187 -19.968 1.00 0.00 H +HETATM40405 H2 HOH B9213 33.087 39.598 -19.605 1.00 0.00 H +HETATM40406 O HOH B9214 28.991 44.859 -31.330 1.00 0.00 O +HETATM40407 H1 HOH B9214 29.393 45.695 -31.568 1.00 0.00 H +HETATM40408 H2 HOH B9214 29.732 44.279 -31.152 1.00 0.00 H +HETATM40409 O HOH B9215 30.604 40.843 -23.032 1.00 0.00 O +HETATM40410 H1 HOH B9215 30.301 41.211 -23.862 1.00 0.00 H +HETATM40411 H2 HOH B9215 30.104 41.312 -22.364 1.00 0.00 H +HETATM40412 O HOH B9216 31.950 47.307 -19.203 1.00 0.00 O +HETATM40413 H1 HOH B9216 31.930 46.567 -18.597 1.00 0.00 H +HETATM40414 H2 HOH B9216 32.733 47.799 -18.955 1.00 0.00 H +HETATM40415 O HOH B9217 5.802 51.647 -31.539 1.00 0.00 O +HETATM40416 H1 HOH B9217 6.069 51.419 -30.649 1.00 0.00 H +HETATM40417 H2 HOH B9217 6.528 52.167 -31.882 1.00 0.00 H +HETATM40418 O HOH B9218 22.282 49.383 -36.045 1.00 0.00 O +HETATM40419 H1 HOH B9218 21.914 48.916 -36.796 1.00 0.00 H +HETATM40420 H2 HOH B9218 23.186 49.075 -35.990 1.00 0.00 H +HETATM40421 O HOH B9219 5.659 46.149 -35.856 1.00 0.00 O +HETATM40422 H1 HOH B9219 5.081 45.708 -36.480 1.00 0.00 H +HETATM40423 H2 HOH B9219 6.337 46.551 -36.400 1.00 0.00 H +HETATM40424 O HOH B9220 11.039 41.453 -29.044 1.00 0.00 O +HETATM40425 H1 HOH B9220 11.981 41.360 -29.191 1.00 0.00 H +HETATM40426 H2 HOH B9220 10.748 42.059 -29.725 1.00 0.00 H +HETATM40427 O HOH B9221 26.607 51.165 -15.041 1.00 0.00 O +HETATM40428 H1 HOH B9221 27.113 50.553 -14.507 1.00 0.00 H +HETATM40429 H2 HOH B9221 27.100 51.234 -15.859 1.00 0.00 H +HETATM40430 O HOH B9222 17.669 43.603 -42.836 1.00 0.00 O +HETATM40431 H1 HOH B9222 17.077 44.326 -43.043 1.00 0.00 H +HETATM40432 H2 HOH B9222 18.344 43.644 -43.514 1.00 0.00 H +HETATM40433 O HOH B9223 30.088 41.901 -25.579 1.00 0.00 O +HETATM40434 H1 HOH B9223 30.326 41.998 -26.501 1.00 0.00 H +HETATM40435 H2 HOH B9223 29.548 41.111 -25.552 1.00 0.00 H +HETATM40436 O HOH B9224 14.178 44.213 -23.717 1.00 0.00 O +HETATM40437 H1 HOH B9224 14.785 43.910 -23.041 1.00 0.00 H +HETATM40438 H2 HOH B9224 13.443 43.601 -23.670 1.00 0.00 H +HETATM40439 O HOH B9225 33.302 47.044 -14.652 1.00 0.00 O +HETATM40440 H1 HOH B9225 33.821 47.818 -14.872 1.00 0.00 H +HETATM40441 H2 HOH B9225 33.142 46.614 -15.492 1.00 0.00 H +HETATM40442 O HOH B9226 26.862 41.544 -32.095 1.00 0.00 O +HETATM40443 H1 HOH B9226 26.685 41.562 -31.155 1.00 0.00 H +HETATM40444 H2 HOH B9226 26.726 42.447 -32.382 1.00 0.00 H +HETATM40445 O HOH B9227 27.745 46.038 -26.684 1.00 0.00 O +HETATM40446 H1 HOH B9227 27.204 46.632 -26.164 1.00 0.00 H +HETATM40447 H2 HOH B9227 27.309 45.998 -27.535 1.00 0.00 H +HETATM40448 O HOH B9228 22.674 49.591 -13.050 1.00 0.00 O +HETATM40449 H1 HOH B9228 22.561 50.528 -12.895 1.00 0.00 H +HETATM40450 H2 HOH B9228 22.988 49.533 -13.953 1.00 0.00 H +HETATM40451 O HOH B9229 33.623 41.358 -33.849 1.00 0.00 O +HETATM40452 H1 HOH B9229 33.297 40.588 -33.384 1.00 0.00 H +HETATM40453 H2 HOH B9229 33.214 41.308 -34.713 1.00 0.00 H +HETATM40454 O HOH B9230 30.217 52.618 -25.086 1.00 0.00 O +HETATM40455 H1 HOH B9230 30.959 52.106 -25.409 1.00 0.00 H +HETATM40456 H2 HOH B9230 30.617 53.333 -24.590 1.00 0.00 H +HETATM40457 O HOH B9231 8.324 43.904 -21.274 1.00 0.00 O +HETATM40458 H1 HOH B9231 7.934 43.401 -21.989 1.00 0.00 H +HETATM40459 H2 HOH B9231 8.628 44.712 -21.689 1.00 0.00 H +HETATM40460 O HOH B9232 35.660 49.170 -35.798 1.00 0.00 O +HETATM40461 H1 HOH B9232 34.724 49.068 -35.626 1.00 0.00 H +HETATM40462 H2 HOH B9232 35.800 48.725 -36.633 1.00 0.00 H +HETATM40463 O HOH B9233 17.768 47.270 -30.923 1.00 0.00 O +HETATM40464 H1 HOH B9233 18.708 47.245 -31.102 1.00 0.00 H +HETATM40465 H2 HOH B9233 17.595 46.464 -30.437 1.00 0.00 H +HETATM40466 O HOH B9234 27.885 52.176 -31.662 1.00 0.00 O +HETATM40467 H1 HOH B9234 27.380 52.968 -31.846 1.00 0.00 H +HETATM40468 H2 HOH B9234 27.836 51.667 -32.471 1.00 0.00 H +HETATM40469 O HOH B9235 33.622 48.749 -24.432 1.00 0.00 O +HETATM40470 H1 HOH B9235 34.513 48.601 -24.113 1.00 0.00 H +HETATM40471 H2 HOH B9235 33.070 48.222 -23.854 1.00 0.00 H +HETATM40472 O HOH B9236 8.265 48.741 -34.511 1.00 0.00 O +HETATM40473 H1 HOH B9236 8.688 48.943 -33.676 1.00 0.00 H +HETATM40474 H2 HOH B9236 7.399 49.142 -34.444 1.00 0.00 H +HETATM40475 O HOH B9237 7.595 48.066 -24.718 1.00 0.00 O +HETATM40476 H1 HOH B9237 8.446 48.470 -24.550 1.00 0.00 H +HETATM40477 H2 HOH B9237 7.037 48.376 -24.005 1.00 0.00 H +HETATM40478 O HOH B9238 33.132 45.772 -30.469 1.00 0.00 O +HETATM40479 H1 HOH B9238 33.263 44.947 -30.937 1.00 0.00 H +HETATM40480 H2 HOH B9238 33.061 46.431 -31.160 1.00 0.00 H +HETATM40481 O HOH B9239 11.694 43.319 -39.810 1.00 0.00 O +HETATM40482 H1 HOH B9239 11.341 44.183 -39.596 1.00 0.00 H +HETATM40483 H2 HOH B9239 11.004 42.900 -40.325 1.00 0.00 H +HETATM40484 O HOH B9240 25.791 43.063 -35.971 1.00 0.00 O +HETATM40485 H1 HOH B9240 26.417 42.497 -35.518 1.00 0.00 H +HETATM40486 H2 HOH B9240 25.057 43.144 -35.363 1.00 0.00 H +HETATM40487 O HOH B9241 11.515 50.095 -37.781 1.00 0.00 O +HETATM40488 H1 HOH B9241 11.264 50.651 -37.043 1.00 0.00 H +HETATM40489 H2 HOH B9241 11.501 50.680 -38.538 1.00 0.00 H +HETATM40490 O HOH B9242 21.580 55.759 -42.470 1.00 0.00 O +HETATM40491 H1 HOH B9242 20.698 55.421 -42.317 1.00 0.00 H +HETATM40492 H2 HOH B9242 22.019 55.067 -42.965 1.00 0.00 H +HETATM40493 O HOH B9243 27.793 47.582 -34.510 1.00 0.00 O +HETATM40494 H1 HOH B9243 28.707 47.298 -34.542 1.00 0.00 H +HETATM40495 H2 HOH B9243 27.756 48.338 -35.096 1.00 0.00 H +HETATM40496 O HOH B9244 30.015 50.712 -35.907 1.00 0.00 O +HETATM40497 H1 HOH B9244 30.323 51.159 -35.119 1.00 0.00 H +HETATM40498 H2 HOH B9244 30.727 50.820 -36.538 1.00 0.00 H +HETATM40499 O HOH B9245 32.739 47.737 -32.386 1.00 0.00 O +HETATM40500 H1 HOH B9245 32.298 48.474 -31.963 1.00 0.00 H +HETATM40501 H2 HOH B9245 32.914 48.042 -33.277 1.00 0.00 H +HETATM40502 O HOH B9246 30.059 48.047 -42.979 1.00 0.00 O +HETATM40503 H1 HOH B9246 30.628 48.647 -43.461 1.00 0.00 H +HETATM40504 H2 HOH B9246 30.578 47.783 -42.219 1.00 0.00 H +HETATM40505 O HOH B9247 26.074 45.539 -37.194 1.00 0.00 O +HETATM40506 H1 HOH B9247 26.318 44.753 -36.706 1.00 0.00 H +HETATM40507 H2 HOH B9247 26.909 45.914 -37.477 1.00 0.00 H +HETATM40508 O HOH B9248 20.699 42.924 -31.172 1.00 0.00 O +HETATM40509 H1 HOH B9248 21.559 42.516 -31.275 1.00 0.00 H +HETATM40510 H2 HOH B9248 20.205 42.310 -30.628 1.00 0.00 H +HETATM40511 O HOH B9249 6.883 46.625 -28.982 1.00 0.00 O +HETATM40512 H1 HOH B9249 5.995 46.552 -28.635 1.00 0.00 H +HETATM40513 H2 HOH B9249 7.176 47.495 -28.712 1.00 0.00 H +HETATM40514 O HOH B9250 30.957 53.317 -31.564 1.00 0.00 O +HETATM40515 H1 HOH B9250 30.661 54.045 -31.018 1.00 0.00 H +HETATM40516 H2 HOH B9250 31.747 52.997 -31.128 1.00 0.00 H +HETATM40517 O HOH B9251 30.416 41.929 -37.246 1.00 0.00 O +HETATM40518 H1 HOH B9251 29.812 41.186 -37.233 1.00 0.00 H +HETATM40519 H2 HOH B9251 31.286 41.530 -37.241 1.00 0.00 H +HETATM40520 O HOH B9252 25.046 54.982 -27.052 1.00 0.00 O +HETATM40521 H1 HOH B9252 25.861 54.487 -27.139 1.00 0.00 H +HETATM40522 H2 HOH B9252 25.328 55.868 -26.824 1.00 0.00 H +HETATM40523 O HOH B9253 33.394 53.413 -39.298 1.00 0.00 O +HETATM40524 H1 HOH B9253 33.367 53.656 -38.373 1.00 0.00 H +HETATM40525 H2 HOH B9253 33.529 54.241 -39.760 1.00 0.00 H +HETATM40526 O HOH B9254 10.797 54.333 -26.767 1.00 0.00 O +HETATM40527 H1 HOH B9254 11.469 54.251 -26.091 1.00 0.00 H +HETATM40528 H2 HOH B9254 10.048 54.722 -26.316 1.00 0.00 H +HETATM40529 O HOH B9255 28.475 54.198 -13.859 1.00 0.00 O +HETATM40530 H1 HOH B9255 28.701 55.108 -13.664 1.00 0.00 H +HETATM40531 H2 HOH B9255 27.968 54.246 -14.669 1.00 0.00 H +HETATM40532 O HOH B9256 30.133 43.600 -34.808 1.00 0.00 O +HETATM40533 H1 HOH B9256 30.294 42.940 -35.482 1.00 0.00 H +HETATM40534 H2 HOH B9256 30.997 43.777 -34.434 1.00 0.00 H +HETATM40535 O HOH B9257 33.520 55.774 -41.331 1.00 0.00 O +HETATM40536 H1 HOH B9257 32.691 55.309 -41.450 1.00 0.00 H +HETATM40537 H2 HOH B9257 33.898 55.818 -42.209 1.00 0.00 H +HETATM40538 O HOH B9258 27.049 45.773 -29.419 1.00 0.00 O +HETATM40539 H1 HOH B9258 26.373 46.268 -29.882 1.00 0.00 H +HETATM40540 H2 HOH B9258 27.667 45.514 -30.103 1.00 0.00 H +HETATM40541 O HOH B9259 10.034 50.684 -42.097 1.00 0.00 O +HETATM40542 H1 HOH B9259 9.328 51.257 -41.798 1.00 0.00 H +HETATM40543 H2 HOH B9259 10.752 50.848 -41.485 1.00 0.00 H +HETATM40544 O HOH B9260 23.577 56.989 -31.849 1.00 0.00 O +HETATM40545 H1 HOH B9260 23.534 56.053 -32.046 1.00 0.00 H +HETATM40546 H2 HOH B9260 24.446 57.112 -31.465 1.00 0.00 H +HETATM40547 O HOH B9261 31.109 51.778 -33.739 1.00 0.00 O +HETATM40548 H1 HOH B9261 30.748 52.326 -33.042 1.00 0.00 H +HETATM40549 H2 HOH B9261 31.908 51.408 -33.364 1.00 0.00 H +HETATM40550 O HOH B9262 32.866 44.784 -35.084 1.00 0.00 O +HETATM40551 H1 HOH B9262 33.019 45.705 -34.871 1.00 0.00 H +HETATM40552 H2 HOH B9262 33.189 44.689 -35.980 1.00 0.00 H +HETATM40553 O HOH B9263 29.767 48.785 -18.769 1.00 0.00 O +HETATM40554 H1 HOH B9263 29.091 48.244 -19.176 1.00 0.00 H +HETATM40555 H2 HOH B9263 30.549 48.233 -18.769 1.00 0.00 H +HETATM40556 O HOH B9264 28.477 53.386 -23.185 1.00 0.00 O +HETATM40557 H1 HOH B9264 29.189 53.085 -23.750 1.00 0.00 H +HETATM40558 H2 HOH B9264 27.735 52.827 -23.416 1.00 0.00 H +HETATM40559 O HOH B9265 28.887 40.283 -28.920 1.00 0.00 O +HETATM40560 H1 HOH B9265 29.332 39.576 -29.387 1.00 0.00 H +HETATM40561 H2 HOH B9265 29.577 40.919 -28.733 1.00 0.00 H +HETATM40562 O HOH B9266 6.543 52.012 -39.632 1.00 0.00 O +HETATM40563 H1 HOH B9266 6.395 52.674 -40.307 1.00 0.00 H +HETATM40564 H2 HOH B9266 5.873 51.348 -39.796 1.00 0.00 H +HETATM40565 O HOH B9267 21.890 45.477 -31.340 1.00 0.00 O +HETATM40566 H1 HOH B9267 22.784 45.167 -31.200 1.00 0.00 H +HETATM40567 H2 HOH B9267 21.355 44.684 -31.319 1.00 0.00 H +HETATM40568 O HOH B9268 30.889 42.336 -27.995 1.00 0.00 O +HETATM40569 H1 HOH B9268 31.788 42.012 -27.931 1.00 0.00 H +HETATM40570 H2 HOH B9268 30.741 42.449 -28.934 1.00 0.00 H +HETATM40571 O HOH B9269 31.665 49.584 -30.724 1.00 0.00 O +HETATM40572 H1 HOH B9269 31.981 48.916 -30.115 1.00 0.00 H +HETATM40573 H2 HOH B9269 30.728 49.652 -30.540 1.00 0.00 H +HETATM40574 O HOH B9270 28.649 48.248 -39.640 1.00 0.00 O +HETATM40575 H1 HOH B9270 28.843 49.184 -39.695 1.00 0.00 H +HETATM40576 H2 HOH B9270 29.066 47.964 -38.826 1.00 0.00 H +HETATM40577 O HOH B9271 24.025 41.581 -38.638 1.00 0.00 O +HETATM40578 H1 HOH B9271 23.800 40.846 -38.068 1.00 0.00 H +HETATM40579 H2 HOH B9271 24.981 41.621 -38.611 1.00 0.00 H +HETATM40580 O HOH B9272 33.617 49.027 -17.726 1.00 0.00 O +HETATM40581 H1 HOH B9272 34.208 49.078 -16.975 1.00 0.00 H +HETATM40582 H2 HOH B9272 33.104 49.834 -17.683 1.00 0.00 H +HETATM40583 O HOH B9273 25.538 48.181 -33.079 1.00 0.00 O +HETATM40584 H1 HOH B9273 25.538 49.065 -33.446 1.00 0.00 H +HETATM40585 H2 HOH B9273 26.242 47.729 -33.542 1.00 0.00 H +HETATM40586 O HOH B9274 28.320 51.184 -16.993 1.00 0.00 O +HETATM40587 H1 HOH B9274 28.392 50.370 -17.492 1.00 0.00 H +HETATM40588 H2 HOH B9274 29.212 51.362 -16.694 1.00 0.00 H +HETATM40589 O HOH B9275 6.607 51.598 -36.679 1.00 0.00 O +HETATM40590 H1 HOH B9275 6.434 51.383 -37.596 1.00 0.00 H +HETATM40591 H2 HOH B9275 6.466 50.776 -36.209 1.00 0.00 H +HETATM40592 O HOH B9276 24.173 46.049 -34.199 1.00 0.00 O +HETATM40593 H1 HOH B9276 24.315 46.119 -35.143 1.00 0.00 H +HETATM40594 H2 HOH B9276 24.487 46.881 -33.846 1.00 0.00 H +HETATM40595 O HOH B9277 23.211 41.931 -31.446 1.00 0.00 O +HETATM40596 H1 HOH B9277 23.164 41.739 -30.509 1.00 0.00 H +HETATM40597 H2 HOH B9277 23.070 41.086 -31.871 1.00 0.00 H +HETATM40598 O HOH B9278 28.716 45.859 -40.859 1.00 0.00 O +HETATM40599 H1 HOH B9278 28.746 46.777 -40.590 1.00 0.00 H +HETATM40600 H2 HOH B9278 28.205 45.862 -41.668 1.00 0.00 H +HETATM40601 O HOH B9279 28.721 44.395 -16.528 1.00 0.00 O +HETATM40602 H1 HOH B9279 29.421 43.967 -17.020 1.00 0.00 H +HETATM40603 H2 HOH B9279 28.084 44.655 -17.193 1.00 0.00 H +HETATM40604 O HOH B9280 35.628 43.126 -34.410 1.00 0.00 O +HETATM40605 H1 HOH B9280 34.916 42.501 -34.273 1.00 0.00 H +HETATM40606 H2 HOH B9280 35.252 43.974 -34.176 1.00 0.00 H +HETATM40607 O HOH B9281 13.551 40.743 -36.084 1.00 0.00 O +HETATM40608 H1 HOH B9281 14.014 41.218 -35.394 1.00 0.00 H +HETATM40609 H2 HOH B9281 13.240 41.426 -36.678 1.00 0.00 H +HETATM40610 O HOH B9282 31.691 46.016 -40.272 1.00 0.00 O +HETATM40611 H1 HOH B9282 32.404 46.290 -40.849 1.00 0.00 H +HETATM40612 H2 HOH B9282 31.104 45.515 -40.838 1.00 0.00 H +HETATM40613 O HOH B9283 33.994 45.281 -23.844 1.00 0.00 O +HETATM40614 H1 HOH B9283 34.432 45.807 -24.513 1.00 0.00 H +HETATM40615 H2 HOH B9283 33.688 44.504 -24.312 1.00 0.00 H +HETATM40616 O HOH B9284 19.334 40.622 -14.351 1.00 0.00 O +HETATM40617 H1 HOH B9284 18.437 40.489 -14.046 1.00 0.00 H +HETATM40618 H2 HOH B9284 19.873 40.506 -13.568 1.00 0.00 H +HETATM40619 O HOH B9285 26.570 44.198 -25.390 1.00 0.00 O +HETATM40620 H1 HOH B9285 26.210 43.720 -26.137 1.00 0.00 H +HETATM40621 H2 HOH B9285 27.152 44.850 -25.781 1.00 0.00 H +HETATM40622 O HOH B9286 25.180 53.269 -13.825 1.00 0.00 O +HETATM40623 H1 HOH B9286 25.249 52.747 -13.025 1.00 0.00 H +HETATM40624 H2 HOH B9286 25.567 52.718 -14.505 1.00 0.00 H +HETATM40625 O HOH B9287 35.033 49.591 -41.929 1.00 0.00 O +HETATM40626 H1 HOH B9287 35.411 49.431 -42.793 1.00 0.00 H +HETATM40627 H2 HOH B9287 34.516 48.806 -41.744 1.00 0.00 H +HETATM40628 O HOH B9288 29.442 56.603 -13.431 1.00 0.00 O +HETATM40629 H1 HOH B9288 29.405 57.196 -12.681 1.00 0.00 H +HETATM40630 H2 HOH B9288 30.283 56.793 -13.847 1.00 0.00 H +HETATM40631 O HOH B9289 8.231 56.199 -15.540 1.00 0.00 O +HETATM40632 H1 HOH B9289 7.997 55.856 -16.402 1.00 0.00 H +HETATM40633 H2 HOH B9289 9.163 55.999 -15.447 1.00 0.00 H +HETATM40634 O HOH B9290 27.048 53.021 -18.891 1.00 0.00 O +HETATM40635 H1 HOH B9290 27.249 52.155 -18.535 1.00 0.00 H +HETATM40636 H2 HOH B9290 26.907 52.870 -19.825 1.00 0.00 H +HETATM40637 O HOH B9291 30.012 56.265 -16.625 1.00 0.00 O +HETATM40638 H1 HOH B9291 30.127 57.151 -16.967 1.00 0.00 H +HETATM40639 H2 HOH B9291 29.666 56.392 -15.741 1.00 0.00 H +HETATM40640 O HOH B9292 34.804 50.192 -20.660 1.00 0.00 O +HETATM40641 H1 HOH B9292 33.912 50.402 -20.937 1.00 0.00 H +HETATM40642 H2 HOH B9292 34.722 49.976 -19.731 1.00 0.00 H +HETATM40643 O HOH B9293 33.144 51.463 -24.318 1.00 0.00 O +HETATM40644 H1 HOH B9293 33.213 50.510 -24.378 1.00 0.00 H +HETATM40645 H2 HOH B9293 33.233 51.652 -23.384 1.00 0.00 H +HETATM40646 O HOH B9294 33.747 52.890 -19.161 1.00 0.00 O +HETATM40647 H1 HOH B9294 34.390 52.490 -18.574 1.00 0.00 H +HETATM40648 H2 HOH B9294 33.081 53.251 -18.576 1.00 0.00 H +HETATM40649 O HOH B9295 6.604 53.737 -16.349 1.00 0.00 O +HETATM40650 H1 HOH B9295 6.906 53.824 -15.445 1.00 0.00 H +HETATM40651 H2 HOH B9295 7.372 53.429 -16.830 1.00 0.00 H +HETATM40652 O HOH B9296 29.741 41.549 -15.030 1.00 0.00 O +HETATM40653 H1 HOH B9296 30.409 41.244 -15.644 1.00 0.00 H +HETATM40654 H2 HOH B9296 30.034 42.423 -14.772 1.00 0.00 H +HETATM40655 O HOH B9297 27.392 53.175 -40.761 1.00 0.00 O +HETATM40656 H1 HOH B9297 27.402 53.521 -41.653 1.00 0.00 H +HETATM40657 H2 HOH B9297 26.584 52.664 -40.711 1.00 0.00 H +HETATM40658 O HOH B9298 6.311 44.295 -16.565 1.00 0.00 O +HETATM40659 H1 HOH B9298 6.450 44.149 -17.500 1.00 0.00 H +HETATM40660 H2 HOH B9298 6.505 45.223 -16.435 1.00 0.00 H +HETATM40661 O HOH B9299 8.545 50.070 -20.225 1.00 0.00 O +HETATM40662 H1 HOH B9299 7.954 50.638 -20.720 1.00 0.00 H +HETATM40663 H2 HOH B9299 9.128 50.674 -19.765 1.00 0.00 H +HETATM40664 O HOH B9300 26.822 44.814 -18.737 1.00 0.00 O +HETATM40665 H1 HOH B9300 25.978 45.078 -18.372 1.00 0.00 H +HETATM40666 H2 HOH B9300 26.884 43.878 -18.547 1.00 0.00 H +HETATM40667 O HOH B9301 32.172 45.393 -17.206 1.00 0.00 O +HETATM40668 H1 HOH B9301 31.449 44.780 -17.339 1.00 0.00 H +HETATM40669 H2 HOH B9301 32.951 44.908 -17.479 1.00 0.00 H +HETATM40670 O HOH B9302 8.277 46.886 -19.815 1.00 0.00 O +HETATM40671 H1 HOH B9302 8.544 47.698 -20.247 1.00 0.00 H +HETATM40672 H2 HOH B9302 7.732 46.438 -20.463 1.00 0.00 H +HETATM40673 O HOH B9303 32.637 47.568 -22.235 1.00 0.00 O +HETATM40674 H1 HOH B9303 32.792 47.381 -21.309 1.00 0.00 H +HETATM40675 H2 HOH B9303 31.803 47.139 -22.429 1.00 0.00 H +HETATM40676 O HOH B9304 10.811 55.059 -14.414 1.00 0.00 O +HETATM40677 H1 HOH B9304 10.878 54.460 -15.157 1.00 0.00 H +HETATM40678 H2 HOH B9304 11.719 55.231 -14.163 1.00 0.00 H +HETATM40679 O HOH B9305 32.568 50.385 -37.597 1.00 0.00 O +HETATM40680 H1 HOH B9305 32.925 51.250 -37.399 1.00 0.00 H +HETATM40681 H2 HOH B9305 33.171 50.019 -38.245 1.00 0.00 H +HETATM40682 O HOH B9306 27.815 47.163 -19.911 1.00 0.00 O +HETATM40683 H1 HOH B9306 28.261 47.044 -20.749 1.00 0.00 H +HETATM40684 H2 HOH B9306 27.613 46.274 -19.618 1.00 0.00 H +HETATM40685 O HOH B9307 31.711 54.790 -20.233 1.00 0.00 O +HETATM40686 H1 HOH B9307 32.458 54.383 -20.672 1.00 0.00 H +HETATM40687 H2 HOH B9307 31.796 54.523 -19.318 1.00 0.00 H +HETATM40688 O HOH B9308 7.342 44.562 -38.918 1.00 0.00 O +HETATM40689 H1 HOH B9308 7.021 44.145 -39.718 1.00 0.00 H +HETATM40690 H2 HOH B9308 6.714 44.303 -38.244 1.00 0.00 H +HETATM40691 O HOH B9309 30.873 54.950 -23.906 1.00 0.00 O +HETATM40692 H1 HOH B9309 30.309 55.154 -23.159 1.00 0.00 H +HETATM40693 H2 HOH B9309 30.656 55.615 -24.559 1.00 0.00 H +HETATM40694 O HOH B9310 33.517 42.753 -42.356 1.00 0.00 O +HETATM40695 H1 HOH B9310 32.767 42.180 -42.195 1.00 0.00 H +HETATM40696 H2 HOH B9310 33.199 43.630 -42.145 1.00 0.00 H +HETATM40697 O HOH B9311 23.217 45.759 -21.280 1.00 0.00 O +HETATM40698 H1 HOH B9311 23.555 44.865 -21.230 1.00 0.00 H +HETATM40699 H2 HOH B9311 23.868 46.234 -21.797 1.00 0.00 H +HETATM40700 O HOH B9312 24.261 43.607 -15.446 1.00 0.00 O +HETATM40701 H1 HOH B9312 25.074 43.109 -15.531 1.00 0.00 H +HETATM40702 H2 HOH B9312 24.214 43.834 -14.517 1.00 0.00 H +HETATM40703 O HOH B9313 34.846 51.524 -16.864 1.00 0.00 O +HETATM40704 H1 HOH B9313 35.014 50.968 -16.103 1.00 0.00 H +HETATM40705 H2 HOH B9313 35.204 52.378 -16.621 1.00 0.00 H +HETATM40706 O HOH B9314 25.696 46.416 -22.468 1.00 0.00 O +HETATM40707 H1 HOH B9314 26.039 45.554 -22.703 1.00 0.00 H +HETATM40708 H2 HOH B9314 26.475 46.951 -22.316 1.00 0.00 H +HETATM40709 O HOH B9315 35.042 42.980 -27.073 1.00 0.00 O +HETATM40710 H1 HOH B9315 34.865 42.199 -26.548 1.00 0.00 H +HETATM40711 H2 HOH B9315 34.535 43.673 -26.649 1.00 0.00 H +HETATM40712 O HOH B9316 31.770 52.212 -15.518 1.00 0.00 O +HETATM40713 H1 HOH B9316 31.061 52.047 -14.897 1.00 0.00 H +HETATM40714 H2 HOH B9316 32.531 52.402 -14.970 1.00 0.00 H +HETATM40715 O HOH B9317 23.508 47.439 -19.023 1.00 0.00 O +HETATM40716 H1 HOH B9317 23.386 46.490 -19.053 1.00 0.00 H +HETATM40717 H2 HOH B9317 22.644 47.785 -18.797 1.00 0.00 H +HETATM40718 O HOH B9318 27.192 55.497 -17.725 1.00 0.00 O +HETATM40719 H1 HOH B9318 27.870 55.317 -17.074 1.00 0.00 H +HETATM40720 H2 HOH B9318 27.015 54.647 -18.129 1.00 0.00 H +HETATM40721 O HOH B9319 35.478 42.408 -14.437 1.00 0.00 O +HETATM40722 H1 HOH B9319 34.940 42.738 -13.718 1.00 0.00 H +HETATM40723 H2 HOH B9319 35.348 43.040 -15.144 1.00 0.00 H +HETATM40724 O HOH B9320 29.629 44.521 -38.074 1.00 0.00 O +HETATM40725 H1 HOH B9320 29.513 44.337 -39.006 1.00 0.00 H +HETATM40726 H2 HOH B9320 29.876 43.679 -37.692 1.00 0.00 H +HETATM40727 O HOH B9321 34.326 44.795 -19.172 1.00 0.00 O +HETATM40728 H1 HOH B9321 34.857 45.479 -18.763 1.00 0.00 H +HETATM40729 H2 HOH B9321 34.899 44.029 -19.197 1.00 0.00 H +HETATM40730 O HOH B9322 15.518 51.620 -25.966 1.00 0.00 O +HETATM40731 H1 HOH B9322 15.829 51.038 -25.273 1.00 0.00 H +HETATM40732 H2 HOH B9322 15.751 51.170 -26.779 1.00 0.00 H +HETATM40733 O HOH B9323 7.882 55.776 -18.433 1.00 0.00 O +HETATM40734 H1 HOH B9323 7.121 55.283 -18.738 1.00 0.00 H +HETATM40735 H2 HOH B9323 8.635 55.266 -18.732 1.00 0.00 H +HETATM40736 O HOH B9324 25.764 56.034 -14.167 1.00 0.00 O +HETATM40737 H1 HOH B9324 25.550 55.119 -14.346 1.00 0.00 H +HETATM40738 H2 HOH B9324 26.205 56.016 -13.317 1.00 0.00 H +HETATM40739 O HOH B9325 25.631 49.018 -19.736 1.00 0.00 O +HETATM40740 H1 HOH B9325 26.429 48.490 -19.689 1.00 0.00 H +HETATM40741 H2 HOH B9325 24.932 48.419 -19.472 1.00 0.00 H +HETATM40742 O HOH B9326 29.234 52.535 -28.952 1.00 0.00 O +HETATM40743 H1 HOH B9326 28.935 52.442 -29.856 1.00 0.00 H +HETATM40744 H2 HOH B9326 29.494 53.453 -28.878 1.00 0.00 H +HETATM40745 O HOH B9327 28.725 46.908 -22.413 1.00 0.00 O +HETATM40746 H1 HOH B9327 29.200 47.604 -22.867 1.00 0.00 H +HETATM40747 H2 HOH B9327 29.211 46.110 -22.623 1.00 0.00 H +HETATM40748 O HOH B9328 5.749 46.988 -18.109 1.00 0.00 O +HETATM40749 H1 HOH B9328 6.629 47.122 -18.463 1.00 0.00 H +HETATM40750 H2 HOH B9328 5.306 47.826 -18.244 1.00 0.00 H +HETATM40751 O HOH B9329 26.911 44.027 -32.908 1.00 0.00 O +HETATM40752 H1 HOH B9329 27.799 44.245 -32.625 1.00 0.00 H +HETATM40753 H2 HOH B9329 26.585 44.831 -33.314 1.00 0.00 H +HETATM40754 O HOH B9330 10.906 51.370 -35.597 1.00 0.00 O +HETATM40755 H1 HOH B9330 10.473 50.737 -35.023 1.00 0.00 H +HETATM40756 H2 HOH B9330 11.203 52.063 -35.008 1.00 0.00 H +HETATM40757 O HOH B9331 11.680 45.853 -30.155 1.00 0.00 O +HETATM40758 H1 HOH B9331 12.390 45.740 -30.787 1.00 0.00 H +HETATM40759 H2 HOH B9331 11.608 46.800 -30.041 1.00 0.00 H +HETATM40760 O HOH B9332 31.506 54.033 -17.763 1.00 0.00 O +HETATM40761 H1 HOH B9332 31.548 53.411 -17.036 1.00 0.00 H +HETATM40762 H2 HOH B9332 30.982 54.759 -17.426 1.00 0.00 H +HETATM40763 O HOH B9333 6.137 49.580 -29.247 1.00 0.00 O +HETATM40764 H1 HOH B9333 5.455 49.595 -28.575 1.00 0.00 H +HETATM40765 H2 HOH B9333 5.853 48.903 -29.862 1.00 0.00 H +HETATM40766 O HOH B9334 27.635 53.761 -27.027 1.00 0.00 O +HETATM40767 H1 HOH B9334 28.276 53.193 -27.455 1.00 0.00 H +HETATM40768 H2 HOH B9334 28.118 54.165 -26.306 1.00 0.00 H +HETATM40769 O HOH B9335 8.765 55.723 -25.703 1.00 0.00 O +HETATM40770 H1 HOH B9335 8.916 56.550 -25.246 1.00 0.00 H +HETATM40771 H2 HOH B9335 7.952 55.862 -26.189 1.00 0.00 H +HETATM40772 O HOH B9336 29.742 43.530 -22.022 1.00 0.00 O +HETATM40773 H1 HOH B9336 30.216 44.290 -22.361 1.00 0.00 H +HETATM40774 H2 HOH B9336 30.170 43.333 -21.189 1.00 0.00 H +HETATM40775 O HOH B9337 5.502 49.042 -15.695 1.00 0.00 O +HETATM40776 H1 HOH B9337 6.068 49.311 -16.419 1.00 0.00 H +HETATM40777 H2 HOH B9337 6.081 48.563 -15.102 1.00 0.00 H +HETATM40778 O HOH B9338 19.370 46.267 -27.506 1.00 0.00 O +HETATM40779 H1 HOH B9338 19.873 46.662 -28.218 1.00 0.00 H +HETATM40780 H2 HOH B9338 19.056 47.012 -26.993 1.00 0.00 H +HETATM40781 O HOH B9339 33.816 52.331 -13.796 1.00 0.00 O +HETATM40782 H1 HOH B9339 34.666 52.770 -13.800 1.00 0.00 H +HETATM40783 H2 HOH B9339 33.833 51.782 -13.012 1.00 0.00 H +HETATM40784 O HOH B9340 9.542 54.130 -23.049 1.00 0.00 O +HETATM40785 H1 HOH B9340 8.952 54.860 -22.864 1.00 0.00 H +HETATM40786 H2 HOH B9340 9.498 54.021 -23.999 1.00 0.00 H +HETATM40787 O HOH B9341 24.981 48.909 -23.180 1.00 0.00 O +HETATM40788 H1 HOH B9341 24.598 49.712 -22.827 1.00 0.00 H +HETATM40789 H2 HOH B9341 24.740 48.230 -22.549 1.00 0.00 H +HETATM40790 O HOH B9342 22.844 42.056 -28.882 1.00 0.00 O +HETATM40791 H1 HOH B9342 23.085 41.498 -28.142 1.00 0.00 H +HETATM40792 H2 HOH B9342 22.624 42.899 -28.485 1.00 0.00 H +HETATM40793 O HOH B9343 11.089 54.131 -17.008 1.00 0.00 O +HETATM40794 H1 HOH B9343 10.479 53.496 -17.385 1.00 0.00 H +HETATM40795 H2 HOH B9343 11.896 53.636 -16.871 1.00 0.00 H +HETATM40796 O HOH B9344 11.804 43.460 -19.284 1.00 0.00 O +HETATM40797 H1 HOH B9344 12.660 43.248 -18.911 1.00 0.00 H +HETATM40798 H2 HOH B9344 11.255 43.659 -18.526 1.00 0.00 H +HETATM40799 O HOH B9345 6.279 53.938 -19.620 1.00 0.00 O +HETATM40800 H1 HOH B9345 5.340 53.762 -19.564 1.00 0.00 H +HETATM40801 H2 HOH B9345 6.609 53.285 -20.237 1.00 0.00 H +HETATM40802 O HOH B9346 7.682 52.319 -21.473 1.00 0.00 O +HETATM40803 H1 HOH B9346 8.406 52.863 -21.782 1.00 0.00 H +HETATM40804 H2 HOH B9346 6.947 52.553 -22.039 1.00 0.00 H +HETATM40805 O HOH B9347 33.102 48.110 -35.768 1.00 0.00 O +HETATM40806 H1 HOH B9347 32.707 48.870 -36.196 1.00 0.00 H +HETATM40807 H2 HOH B9347 33.081 47.423 -36.434 1.00 0.00 H +HETATM40808 O HOH B9348 10.267 48.020 -42.784 1.00 0.00 O +HETATM40809 H1 HOH B9348 10.178 48.956 -42.605 1.00 0.00 H +HETATM40810 H2 HOH B9348 11.208 47.854 -42.729 1.00 0.00 H +HETATM40811 O HOH B9349 9.207 45.108 -28.422 1.00 0.00 O +HETATM40812 H1 HOH B9349 9.915 45.561 -28.881 1.00 0.00 H +HETATM40813 H2 HOH B9349 8.475 45.725 -28.441 1.00 0.00 H +HETATM40814 O HOH B9350 19.996 48.409 -22.654 1.00 0.00 O +HETATM40815 H1 HOH B9350 20.055 49.361 -22.577 1.00 0.00 H +HETATM40816 H2 HOH B9350 20.026 48.242 -23.596 1.00 0.00 H +HETATM40817 O HOH B9351 25.268 56.877 -21.479 1.00 0.00 O +HETATM40818 H1 HOH B9351 25.903 57.072 -20.790 1.00 0.00 H +HETATM40819 H2 HOH B9351 25.035 57.732 -21.841 1.00 0.00 H +HETATM40820 O HOH B9352 32.763 52.196 -21.713 1.00 0.00 O +HETATM40821 H1 HOH B9352 31.982 51.709 -21.450 1.00 0.00 H +HETATM40822 H2 HOH B9352 33.333 52.170 -20.945 1.00 0.00 H +HETATM40823 O HOH B9353 7.338 44.373 -25.783 1.00 0.00 O +HETATM40824 H1 HOH B9353 6.896 43.927 -26.506 1.00 0.00 H +HETATM40825 H2 HOH B9353 6.709 45.031 -25.487 1.00 0.00 H +HETATM40826 O HOH B9354 9.414 42.953 -37.604 1.00 0.00 O +HETATM40827 H1 HOH B9354 10.368 43.030 -37.571 1.00 0.00 H +HETATM40828 H2 HOH B9354 9.131 43.698 -38.134 1.00 0.00 H +HETATM40829 O HOH B9355 27.938 50.170 -21.381 1.00 0.00 O +HETATM40830 H1 HOH B9355 27.349 50.920 -21.471 1.00 0.00 H +HETATM40831 H2 HOH B9355 27.391 49.480 -21.004 1.00 0.00 H +HETATM40832 O HOH B9356 29.948 55.132 -29.712 1.00 0.00 O +HETATM40833 H1 HOH B9356 29.366 55.861 -29.925 1.00 0.00 H +HETATM40834 H2 HOH B9356 30.510 55.470 -29.014 1.00 0.00 H +HETATM40835 O HOH B9357 28.175 55.391 -38.857 1.00 0.00 O +HETATM40836 H1 HOH B9357 27.517 55.902 -39.329 1.00 0.00 H +HETATM40837 H2 HOH B9357 28.118 54.515 -39.238 1.00 0.00 H +HETATM40838 O HOH B9358 25.182 39.873 -25.908 1.00 0.00 O +HETATM40839 H1 HOH B9358 25.480 40.163 -26.770 1.00 0.00 H +HETATM40840 H2 HOH B9358 24.308 40.251 -25.816 1.00 0.00 H +HETATM40841 O HOH B9359 21.865 42.407 -36.109 1.00 0.00 O +HETATM40842 H1 HOH B9359 22.126 41.531 -36.392 1.00 0.00 H +HETATM40843 H2 HOH B9359 22.685 42.834 -35.863 1.00 0.00 H +HETATM40844 O HOH B9360 23.483 43.463 -34.322 1.00 0.00 O +HETATM40845 H1 HOH B9360 23.650 44.393 -34.166 1.00 0.00 H +HETATM40846 H2 HOH B9360 23.323 43.098 -33.452 1.00 0.00 H +HETATM40847 O HOH B9361 27.327 39.826 -23.739 1.00 0.00 O +HETATM40848 H1 HOH B9361 27.939 39.612 -24.444 1.00 0.00 H +HETATM40849 H2 HOH B9361 26.584 40.235 -24.183 1.00 0.00 H +HETATM40850 O HOH B9362 26.742 41.925 -38.406 1.00 0.00 O +HETATM40851 H1 HOH B9362 26.739 42.474 -37.621 1.00 0.00 H +HETATM40852 H2 HOH B9362 27.189 42.454 -39.067 1.00 0.00 H +HETATM40853 O HOH B9363 27.636 49.954 -26.925 1.00 0.00 O +HETATM40854 H1 HOH B9363 27.611 50.133 -27.866 1.00 0.00 H +HETATM40855 H2 HOH B9363 28.516 49.609 -26.770 1.00 0.00 H +HETATM40856 O HOH B9364 30.857 43.061 -30.735 1.00 0.00 O +HETATM40857 H1 HOH B9364 30.484 42.454 -31.374 1.00 0.00 H +HETATM40858 H2 HOH B9364 31.713 43.293 -31.095 1.00 0.00 H +HETATM40859 O HOH B9365 30.951 56.334 -39.415 1.00 0.00 O +HETATM40860 H1 HOH B9365 31.058 55.678 -40.104 1.00 0.00 H +HETATM40861 H2 HOH B9365 30.117 56.112 -39.000 1.00 0.00 H +HETATM40862 O HOH B9366 33.700 54.857 -29.020 1.00 0.00 O +HETATM40863 H1 HOH B9366 33.956 53.968 -29.264 1.00 0.00 H +HETATM40864 H2 HOH B9366 34.334 55.420 -29.466 1.00 0.00 H +HETATM40865 O HOH B9367 34.626 55.064 -25.761 1.00 0.00 O +HETATM40866 H1 HOH B9367 34.296 54.858 -24.887 1.00 0.00 H +HETATM40867 H2 HOH B9367 34.186 54.439 -26.337 1.00 0.00 H +HETATM40868 O HOH B9368 31.144 41.955 -40.871 1.00 0.00 O +HETATM40869 H1 HOH B9368 30.325 42.448 -40.916 1.00 0.00 H +HETATM40870 H2 HOH B9368 30.907 41.133 -40.442 1.00 0.00 H +HETATM40871 O HOH B9369 33.466 56.292 -38.184 1.00 0.00 O +HETATM40872 H1 HOH B9369 32.793 56.259 -38.864 1.00 0.00 H +HETATM40873 H2 HOH B9369 33.855 57.163 -38.273 1.00 0.00 H +HETATM40874 O HOH B9370 23.790 51.262 -25.014 1.00 0.00 O +HETATM40875 H1 HOH B9370 23.741 51.503 -24.089 1.00 0.00 H +HETATM40876 H2 HOH B9370 24.656 51.559 -25.293 1.00 0.00 H +HETATM40877 O HOH B9371 17.423 43.995 -27.679 1.00 0.00 O +HETATM40878 H1 HOH B9371 16.686 44.201 -27.103 1.00 0.00 H +HETATM40879 H2 HOH B9371 18.125 44.576 -27.387 1.00 0.00 H +HETATM40880 O HOH B9372 6.511 55.707 -22.149 1.00 0.00 O +HETATM40881 H1 HOH B9372 6.648 55.461 -21.234 1.00 0.00 H +HETATM40882 H2 HOH B9372 5.671 55.310 -22.381 1.00 0.00 H +HETATM40883 O HOH B9373 21.675 44.378 -27.374 1.00 0.00 O +HETATM40884 H1 HOH B9373 21.709 44.324 -26.419 1.00 0.00 H +HETATM40885 H2 HOH B9373 21.081 45.108 -27.551 1.00 0.00 H +HETATM40886 O HOH B9374 32.985 40.994 -36.878 1.00 0.00 O +HETATM40887 H1 HOH B9374 33.259 41.477 -37.658 1.00 0.00 H +HETATM40888 H2 HOH B9374 33.642 40.305 -36.779 1.00 0.00 H +HETATM40889 O HOH B9375 17.898 56.239 -14.369 1.00 0.00 O +HETATM40890 H1 HOH B9375 18.579 56.911 -14.339 1.00 0.00 H +HETATM40891 H2 HOH B9375 18.082 55.746 -15.169 1.00 0.00 H +HETATM40892 O HOH B9376 35.133 49.423 -39.206 1.00 0.00 O +HETATM40893 H1 HOH B9376 34.865 49.255 -40.109 1.00 0.00 H +HETATM40894 H2 HOH B9376 35.967 48.963 -39.113 1.00 0.00 H +HETATM40895 O HOH B9377 5.757 40.093 -37.001 1.00 0.00 O +HETATM40896 H1 HOH B9377 5.762 40.021 -37.956 1.00 0.00 H +HETATM40897 H2 HOH B9377 6.302 39.365 -36.703 1.00 0.00 H +HETATM40898 O HOH B9378 23.431 41.312 -41.130 1.00 0.00 O +HETATM40899 H1 HOH B9378 23.446 41.122 -40.192 1.00 0.00 H +HETATM40900 H2 HOH B9378 23.624 40.472 -41.548 1.00 0.00 H +HETATM40901 O HOH B9379 13.474 44.468 -14.314 1.00 0.00 O +HETATM40902 H1 HOH B9379 13.849 44.553 -13.438 1.00 0.00 H +HETATM40903 H2 HOH B9379 12.991 43.642 -14.290 1.00 0.00 H +HETATM40904 O HOH B9380 26.720 42.661 -15.427 1.00 0.00 O +HETATM40905 H1 HOH B9380 27.257 42.080 -14.888 1.00 0.00 H +HETATM40906 H2 HOH B9380 27.334 43.317 -15.758 1.00 0.00 H +HETATM40907 O HOH B9381 35.367 41.064 -20.418 1.00 0.00 O +HETATM40908 H1 HOH B9381 35.600 40.412 -21.079 1.00 0.00 H +HETATM40909 H2 HOH B9381 34.425 40.949 -20.289 1.00 0.00 H +HETATM40910 O HOH B9382 32.029 49.943 -13.475 1.00 0.00 O +HETATM40911 H1 HOH B9382 32.009 50.494 -12.693 1.00 0.00 H +HETATM40912 H2 HOH B9382 31.881 50.551 -14.200 1.00 0.00 H +HETATM40913 O HOH B9383 32.256 44.983 -12.989 1.00 0.00 O +HETATM40914 H1 HOH B9383 31.432 44.586 -13.271 1.00 0.00 H +HETATM40915 H2 HOH B9383 32.251 45.853 -13.388 1.00 0.00 H +HETATM40916 O HOH B9384 33.695 54.823 -22.954 1.00 0.00 O +HETATM40917 H1 HOH B9384 33.702 55.758 -23.162 1.00 0.00 H +HETATM40918 H2 HOH B9384 32.817 54.660 -22.611 1.00 0.00 H +HETATM40919 O HOH B9385 31.745 40.491 -16.606 1.00 0.00 O +HETATM40920 H1 HOH B9385 31.515 39.902 -17.324 1.00 0.00 H +HETATM40921 H2 HOH B9385 32.538 40.111 -16.228 1.00 0.00 H +HETATM40922 O HOH B9386 29.726 52.070 -13.760 1.00 0.00 O +HETATM40923 H1 HOH B9386 29.333 52.943 -13.768 1.00 0.00 H +HETATM40924 H2 HOH B9386 28.989 51.477 -13.610 1.00 0.00 H +HETATM40925 O HOH B9387 9.424 42.454 -41.609 1.00 0.00 O +HETATM40926 H1 HOH B9387 8.787 42.912 -42.158 1.00 0.00 H +HETATM40927 H2 HOH B9387 8.897 41.868 -41.067 1.00 0.00 H +HETATM40928 O HOH B9388 26.366 43.716 -22.898 1.00 0.00 O +HETATM40929 H1 HOH B9388 26.491 43.766 -23.845 1.00 0.00 H +HETATM40930 H2 HOH B9388 27.237 43.867 -22.532 1.00 0.00 H +HETATM40931 O HOH B9389 30.050 49.230 -23.029 1.00 0.00 O +HETATM40932 H1 HOH B9389 30.881 49.445 -22.605 1.00 0.00 H +HETATM40933 H2 HOH B9389 29.382 49.571 -22.434 1.00 0.00 H +HETATM40934 O HOH B9390 29.586 41.481 -19.783 1.00 0.00 O +HETATM40935 H1 HOH B9390 28.712 41.760 -19.508 1.00 0.00 H +HETATM40936 H2 HOH B9390 29.629 40.555 -19.544 1.00 0.00 H +HETATM40937 O HOH B9391 34.434 55.940 -14.106 1.00 0.00 O +HETATM40938 H1 HOH B9391 35.043 56.669 -14.221 1.00 0.00 H +HETATM40939 H2 HOH B9391 34.995 55.169 -14.023 1.00 0.00 H +HETATM40940 O HOH B9392 34.986 46.280 -21.403 1.00 0.00 O +HETATM40941 H1 HOH B9392 34.597 45.985 -22.226 1.00 0.00 H +HETATM40942 H2 HOH B9392 34.654 45.667 -20.747 1.00 0.00 H +HETATM40943 O HOH B9393 27.944 40.417 -43.125 1.00 0.00 O +HETATM40944 H1 HOH B9393 28.477 40.140 -42.380 1.00 0.00 H +HETATM40945 H2 HOH B9393 28.580 40.631 -43.808 1.00 0.00 H +HETATM40946 O HOH B9394 7.692 42.256 -23.505 1.00 0.00 O +HETATM40947 H1 HOH B9394 7.664 42.915 -24.199 1.00 0.00 H +HETATM40948 H2 HOH B9394 7.020 41.620 -23.750 1.00 0.00 H +HETATM40949 O HOH B9395 6.497 46.031 -42.240 1.00 0.00 O +HETATM40950 H1 HOH B9395 6.826 46.485 -43.016 1.00 0.00 H +HETATM40951 H2 HOH B9395 7.241 46.012 -41.639 1.00 0.00 H +HETATM40952 O HOH B9396 9.749 53.489 0.616 1.00 0.00 O +HETATM40953 H1 HOH B9396 9.649 54.238 1.203 1.00 0.00 H +HETATM40954 H2 HOH B9396 10.294 52.872 1.104 1.00 0.00 H +HETATM40955 O HOH B9397 25.030 56.818 -9.683 1.00 0.00 O +HETATM40956 H1 HOH B9397 24.935 55.940 -9.313 1.00 0.00 H +HETATM40957 H2 HOH B9397 24.265 56.923 -10.248 1.00 0.00 H +HETATM40958 O HOH B9398 26.916 45.077 16.786 1.00 0.00 O +HETATM40959 H1 HOH B9398 26.169 44.768 17.299 1.00 0.00 H +HETATM40960 H2 HOH B9398 26.548 45.740 16.202 1.00 0.00 H +HETATM40961 O HOH B9399 17.513 51.782 -1.064 1.00 0.00 O +HETATM40962 H1 HOH B9399 16.918 51.059 -0.865 1.00 0.00 H +HETATM40963 H2 HOH B9399 18.385 51.390 -1.036 1.00 0.00 H +HETATM40964 O HOH B9400 11.507 46.783 -4.444 1.00 0.00 O +HETATM40965 H1 HOH B9400 11.042 45.986 -4.697 1.00 0.00 H +HETATM40966 H2 HOH B9400 11.531 47.310 -5.243 1.00 0.00 H +HETATM40967 O HOH B9401 6.264 53.887 -4.609 1.00 0.00 O +HETATM40968 H1 HOH B9401 5.441 54.207 -4.981 1.00 0.00 H +HETATM40969 H2 HOH B9401 6.537 53.186 -5.200 1.00 0.00 H +HETATM40970 O HOH B9402 14.692 48.496 4.681 1.00 0.00 O +HETATM40971 H1 HOH B9402 14.086 48.063 5.283 1.00 0.00 H +HETATM40972 H2 HOH B9402 15.022 47.790 4.125 1.00 0.00 H +HETATM40973 O HOH B9403 16.854 51.162 -7.441 1.00 0.00 O +HETATM40974 H1 HOH B9403 16.270 51.612 -6.831 1.00 0.00 H +HETATM40975 H2 HOH B9403 17.307 50.511 -6.905 1.00 0.00 H +HETATM40976 O HOH B9404 23.095 55.041 4.763 1.00 0.00 O +HETATM40977 H1 HOH B9404 23.576 54.958 5.587 1.00 0.00 H +HETATM40978 H2 HOH B9404 23.760 54.922 4.085 1.00 0.00 H +HETATM40979 O HOH B9405 27.708 49.318 -6.809 1.00 0.00 O +HETATM40980 H1 HOH B9405 27.619 49.552 -7.733 1.00 0.00 H +HETATM40981 H2 HOH B9405 28.367 49.925 -6.471 1.00 0.00 H +HETATM40982 O HOH B9406 11.243 53.500 -4.195 1.00 0.00 O +HETATM40983 H1 HOH B9406 11.393 53.531 -3.250 1.00 0.00 H +HETATM40984 H2 HOH B9406 10.382 53.900 -4.315 1.00 0.00 H +HETATM40985 O HOH B9407 8.161 46.977 15.702 1.00 0.00 O +HETATM40986 H1 HOH B9407 8.902 47.389 16.148 1.00 0.00 H +HETATM40987 H2 HOH B9407 8.491 46.774 14.827 1.00 0.00 H +HETATM40988 O HOH B9408 16.313 55.798 -6.480 1.00 0.00 O +HETATM40989 H1 HOH B9408 16.762 56.639 -6.396 1.00 0.00 H +HETATM40990 H2 HOH B9408 15.505 55.907 -5.978 1.00 0.00 H +HETATM40991 O HOH B9409 34.428 49.753 2.628 1.00 0.00 O +HETATM40992 H1 HOH B9409 33.489 49.814 2.454 1.00 0.00 H +HETATM40993 H2 HOH B9409 34.485 49.410 3.520 1.00 0.00 H +HETATM40994 O HOH B9410 23.606 54.270 -2.480 1.00 0.00 O +HETATM40995 H1 HOH B9410 22.880 54.178 -3.097 1.00 0.00 H +HETATM40996 H2 HOH B9410 23.332 53.770 -1.711 1.00 0.00 H +HETATM40997 O HOH B9411 19.158 54.492 -12.610 1.00 0.00 O +HETATM40998 H1 HOH B9411 18.529 53.791 -12.439 1.00 0.00 H +HETATM40999 H2 HOH B9411 18.706 55.077 -13.218 1.00 0.00 H +HETATM41000 O HOH B9412 7.217 47.682 -8.007 1.00 0.00 O +HETATM41001 H1 HOH B9412 7.541 46.894 -8.442 1.00 0.00 H +HETATM41002 H2 HOH B9412 8.003 48.108 -7.664 1.00 0.00 H +HETATM41003 O HOH B9413 22.606 54.195 15.240 1.00 0.00 O +HETATM41004 H1 HOH B9413 23.448 53.797 15.461 1.00 0.00 H +HETATM41005 H2 HOH B9413 22.769 54.660 14.419 1.00 0.00 H +HETATM41006 O HOH B9414 16.647 41.995 5.001 1.00 0.00 O +HETATM41007 H1 HOH B9414 16.385 42.916 4.994 1.00 0.00 H +HETATM41008 H2 HOH B9414 17.320 41.942 5.679 1.00 0.00 H +HETATM41009 O HOH B9415 21.047 53.849 -0.050 1.00 0.00 O +HETATM41010 H1 HOH B9415 20.438 53.795 0.687 1.00 0.00 H +HETATM41011 H2 HOH B9415 20.496 54.070 -0.801 1.00 0.00 H +HETATM41012 O HOH B9416 17.905 48.890 13.815 1.00 0.00 O +HETATM41013 H1 HOH B9416 17.504 49.641 13.379 1.00 0.00 H +HETATM41014 H2 HOH B9416 18.614 49.266 14.337 1.00 0.00 H +HETATM41015 O HOH B9417 34.163 55.385 -5.502 1.00 0.00 O +HETATM41016 H1 HOH B9417 34.077 55.963 -6.260 1.00 0.00 H +HETATM41017 H2 HOH B9417 33.816 55.895 -4.770 1.00 0.00 H +HETATM41018 O HOH B9418 13.982 46.198 -9.643 1.00 0.00 O +HETATM41019 H1 HOH B9418 14.646 46.720 -10.093 1.00 0.00 H +HETATM41020 H2 HOH B9418 13.616 46.791 -8.986 1.00 0.00 H +HETATM41021 O HOH B9419 30.013 49.225 4.220 1.00 0.00 O +HETATM41022 H1 HOH B9419 30.349 48.332 4.150 1.00 0.00 H +HETATM41023 H2 HOH B9419 29.919 49.373 5.161 1.00 0.00 H +HETATM41024 O HOH B9420 13.422 53.584 -6.053 1.00 0.00 O +HETATM41025 H1 HOH B9420 12.787 53.323 -5.386 1.00 0.00 H +HETATM41026 H2 HOH B9420 13.993 52.822 -6.152 1.00 0.00 H +HETATM41027 O HOH B9421 21.479 53.807 -4.134 1.00 0.00 O +HETATM41028 H1 HOH B9421 20.793 54.380 -4.476 1.00 0.00 H +HETATM41029 H2 HOH B9421 21.030 52.985 -3.937 1.00 0.00 H +HETATM41030 O HOH B9422 13.277 57.115 -0.643 1.00 0.00 O +HETATM41031 H1 HOH B9422 12.761 57.708 -0.096 1.00 0.00 H +HETATM41032 H2 HOH B9422 13.242 56.275 -0.185 1.00 0.00 H +HETATM41033 O HOH B9423 28.083 43.419 -10.481 1.00 0.00 O +HETATM41034 H1 HOH B9423 27.310 43.389 -11.045 1.00 0.00 H +HETATM41035 H2 HOH B9423 28.426 44.306 -10.592 1.00 0.00 H +HETATM41036 O HOH B9424 12.836 48.017 16.707 1.00 0.00 O +HETATM41037 H1 HOH B9424 12.988 48.556 17.483 1.00 0.00 H +HETATM41038 H2 HOH B9424 13.693 47.955 16.286 1.00 0.00 H +HETATM41039 O HOH B9425 18.775 52.133 13.913 1.00 0.00 O +HETATM41040 H1 HOH B9425 19.202 51.861 13.100 1.00 0.00 H +HETATM41041 H2 HOH B9425 19.490 52.218 14.543 1.00 0.00 H +HETATM41042 O HOH B9426 21.199 44.316 10.063 1.00 0.00 O +HETATM41043 H1 HOH B9426 21.751 44.957 9.615 1.00 0.00 H +HETATM41044 H2 HOH B9426 20.895 43.733 9.368 1.00 0.00 H +HETATM41045 O HOH B9427 10.545 53.894 -7.091 1.00 0.00 O +HETATM41046 H1 HOH B9427 10.871 53.095 -6.676 1.00 0.00 H +HETATM41047 H2 HOH B9427 10.024 54.322 -6.412 1.00 0.00 H +HETATM41048 O HOH B9428 17.570 44.745 5.286 1.00 0.00 O +HETATM41049 H1 HOH B9428 18.439 45.131 5.179 1.00 0.00 H +HETATM41050 H2 HOH B9428 17.394 44.806 6.225 1.00 0.00 H +HETATM41051 O HOH B9429 15.019 45.812 0.415 1.00 0.00 O +HETATM41052 H1 HOH B9429 14.096 45.635 0.596 1.00 0.00 H +HETATM41053 H2 HOH B9429 15.173 45.424 -0.446 1.00 0.00 H +HETATM41054 O HOH B9430 18.355 44.556 -0.110 1.00 0.00 O +HETATM41055 H1 HOH B9430 19.184 44.090 -0.222 1.00 0.00 H +HETATM41056 H2 HOH B9430 17.998 44.215 0.711 1.00 0.00 H +HETATM41057 O HOH B9431 16.547 55.329 -1.244 1.00 0.00 O +HETATM41058 H1 HOH B9431 15.699 54.922 -1.420 1.00 0.00 H +HETATM41059 H2 HOH B9431 16.357 56.266 -1.189 1.00 0.00 H +HETATM41060 O HOH B9432 16.906 48.466 -3.795 1.00 0.00 O +HETATM41061 H1 HOH B9432 16.969 47.757 -3.154 1.00 0.00 H +HETATM41062 H2 HOH B9432 16.301 49.093 -3.401 1.00 0.00 H +HETATM41063 O HOH B9433 15.040 48.535 -6.581 1.00 0.00 O +HETATM41064 H1 HOH B9433 15.529 48.269 -5.802 1.00 0.00 H +HETATM41065 H2 HOH B9433 15.647 49.096 -7.064 1.00 0.00 H +HETATM41066 O HOH B9434 14.701 49.895 -3.166 1.00 0.00 O +HETATM41067 H1 HOH B9434 14.937 50.135 -2.270 1.00 0.00 H +HETATM41068 H2 HOH B9434 13.768 49.684 -3.120 1.00 0.00 H +HETATM41069 O HOH B9435 8.392 50.135 2.794 1.00 0.00 O +HETATM41070 H1 HOH B9435 7.826 50.607 2.183 1.00 0.00 H +HETATM41071 H2 HOH B9435 7.786 49.682 3.381 1.00 0.00 H +HETATM41072 O HOH B9436 9.421 45.743 5.401 1.00 0.00 O +HETATM41073 H1 HOH B9436 10.164 45.208 5.123 1.00 0.00 H +HETATM41074 H2 HOH B9436 8.670 45.368 4.940 1.00 0.00 H +HETATM41075 O HOH B9437 23.834 51.011 -2.053 1.00 0.00 O +HETATM41076 H1 HOH B9437 24.418 50.972 -2.810 1.00 0.00 H +HETATM41077 H2 HOH B9437 22.957 50.908 -2.420 1.00 0.00 H +HETATM41078 O HOH B9438 9.624 49.846 6.091 1.00 0.00 O +HETATM41079 H1 HOH B9438 10.334 49.303 5.747 1.00 0.00 H +HETATM41080 H2 HOH B9438 9.764 50.705 5.692 1.00 0.00 H +HETATM41081 O HOH B9439 19.233 49.507 -9.977 1.00 0.00 O +HETATM41082 H1 HOH B9439 19.710 48.760 -9.617 1.00 0.00 H +HETATM41083 H2 HOH B9439 19.849 50.238 -9.914 1.00 0.00 H +HETATM41084 O HOH B9440 16.309 51.099 -12.670 1.00 0.00 O +HETATM41085 H1 HOH B9440 16.591 51.779 -13.282 1.00 0.00 H +HETATM41086 H2 HOH B9440 16.222 51.553 -11.831 1.00 0.00 H +HETATM41087 O HOH B9441 12.985 54.762 0.961 1.00 0.00 O +HETATM41088 H1 HOH B9441 12.369 54.475 1.635 1.00 0.00 H +HETATM41089 H2 HOH B9441 13.340 53.949 0.600 1.00 0.00 H +HETATM41090 O HOH B9442 27.787 51.795 -4.451 1.00 0.00 O +HETATM41091 H1 HOH B9442 27.831 52.746 -4.543 1.00 0.00 H +HETATM41092 H2 HOH B9442 28.446 51.463 -5.061 1.00 0.00 H +HETATM41093 O HOH B9443 15.426 53.377 7.557 1.00 0.00 O +HETATM41094 H1 HOH B9443 15.540 52.427 7.545 1.00 0.00 H +HETATM41095 H2 HOH B9443 15.853 53.680 6.755 1.00 0.00 H +HETATM41096 O HOH B9444 11.506 50.948 15.208 1.00 0.00 O +HETATM41097 H1 HOH B9444 12.313 51.023 15.716 1.00 0.00 H +HETATM41098 H2 HOH B9444 10.824 50.790 15.861 1.00 0.00 H +HETATM41099 O HOH B9445 18.259 52.960 1.189 1.00 0.00 O +HETATM41100 H1 HOH B9445 17.891 53.152 0.326 1.00 0.00 H +HETATM41101 H2 HOH B9445 18.610 52.073 1.108 1.00 0.00 H +HETATM41102 O HOH B9446 15.771 48.358 -10.199 1.00 0.00 O +HETATM41103 H1 HOH B9446 16.428 48.419 -10.892 1.00 0.00 H +HETATM41104 H2 HOH B9446 16.222 48.667 -9.413 1.00 0.00 H +HETATM41105 O HOH B9447 10.335 55.234 9.983 1.00 0.00 O +HETATM41106 H1 HOH B9447 10.192 55.714 9.167 1.00 0.00 H +HETATM41107 H2 HOH B9447 10.599 55.905 10.612 1.00 0.00 H +HETATM41108 O HOH B9448 8.543 56.269 1.218 1.00 0.00 O +HETATM41109 H1 HOH B9448 9.156 56.919 1.560 1.00 0.00 H +HETATM41110 H2 HOH B9448 7.873 56.189 1.897 1.00 0.00 H +HETATM41111 O HOH B9449 18.144 49.206 -6.101 1.00 0.00 O +HETATM41112 H1 HOH B9449 18.552 48.770 -6.850 1.00 0.00 H +HETATM41113 H2 HOH B9449 18.246 48.587 -5.378 1.00 0.00 H +HETATM41114 O HOH B9450 26.310 54.369 -2.287 1.00 0.00 O +HETATM41115 H1 HOH B9450 26.098 54.786 -1.452 1.00 0.00 H +HETATM41116 H2 HOH B9450 25.459 54.170 -2.678 1.00 0.00 H +HETATM41117 O HOH B9451 23.879 50.627 14.452 1.00 0.00 O +HETATM41118 H1 HOH B9451 23.568 50.687 13.549 1.00 0.00 H +HETATM41119 H2 HOH B9451 24.827 50.741 14.388 1.00 0.00 H +HETATM41120 O HOH B9452 10.694 52.012 5.000 1.00 0.00 O +HETATM41121 H1 HOH B9452 11.460 51.530 4.688 1.00 0.00 H +HETATM41122 H2 HOH B9452 10.317 52.400 4.210 1.00 0.00 H +HETATM41123 O HOH B9453 10.098 46.805 7.950 1.00 0.00 O +HETATM41124 H1 HOH B9453 10.004 46.531 7.037 1.00 0.00 H +HETATM41125 H2 HOH B9453 10.088 47.761 7.916 1.00 0.00 H +HETATM41126 O HOH B9454 22.427 48.651 8.768 1.00 0.00 O +HETATM41127 H1 HOH B9454 21.754 48.077 8.402 1.00 0.00 H +HETATM41128 H2 HOH B9454 23.012 48.062 9.244 1.00 0.00 H +HETATM41129 O HOH B9455 22.962 41.129 4.227 1.00 0.00 O +HETATM41130 H1 HOH B9455 22.774 41.979 4.625 1.00 0.00 H +HETATM41131 H2 HOH B9455 22.220 40.578 4.475 1.00 0.00 H +HETATM41132 O HOH B9456 11.714 54.672 -1.702 1.00 0.00 O +HETATM41133 H1 HOH B9456 11.095 55.191 -2.215 1.00 0.00 H +HETATM41134 H2 HOH B9456 11.624 55.006 -0.809 1.00 0.00 H +HETATM41135 O HOH B9457 19.069 55.987 -4.641 1.00 0.00 O +HETATM41136 H1 HOH B9457 19.007 55.755 -5.567 1.00 0.00 H +HETATM41137 H2 HOH B9457 18.408 56.668 -4.519 1.00 0.00 H +HETATM41138 O HOH B9458 9.800 47.854 -6.587 1.00 0.00 O +HETATM41139 H1 HOH B9458 9.228 48.145 -5.877 1.00 0.00 H +HETATM41140 H2 HOH B9458 9.951 48.640 -7.112 1.00 0.00 H +HETATM41141 O HOH B9459 26.559 47.936 4.708 1.00 0.00 O +HETATM41142 H1 HOH B9459 26.118 48.254 5.496 1.00 0.00 H +HETATM41143 H2 HOH B9459 26.924 48.723 4.303 1.00 0.00 H +HETATM41144 O HOH B9460 13.274 55.403 -12.584 1.00 0.00 O +HETATM41145 H1 HOH B9460 13.766 54.720 -12.129 1.00 0.00 H +HETATM41146 H2 HOH B9460 13.778 56.203 -12.434 1.00 0.00 H +HETATM41147 O HOH B9461 14.654 56.213 2.465 1.00 0.00 O +HETATM41148 H1 HOH B9461 14.357 55.824 3.287 1.00 0.00 H +HETATM41149 H2 HOH B9461 14.031 55.895 1.811 1.00 0.00 H +HETATM41150 O HOH B9462 30.573 50.523 9.289 1.00 0.00 O +HETATM41151 H1 HOH B9462 30.034 49.954 9.838 1.00 0.00 H +HETATM41152 H2 HOH B9462 29.976 51.213 8.998 1.00 0.00 H +HETATM41153 O HOH B9463 18.620 45.893 7.760 1.00 0.00 O +HETATM41154 H1 HOH B9463 18.895 46.807 7.689 1.00 0.00 H +HETATM41155 H2 HOH B9463 19.083 45.563 8.530 1.00 0.00 H +HETATM41156 O HOH B9464 19.620 49.833 15.951 1.00 0.00 O +HETATM41157 H1 HOH B9464 20.347 49.273 16.223 1.00 0.00 H +HETATM41158 H2 HOH B9464 19.982 50.368 15.244 1.00 0.00 H +HETATM41159 O HOH B9465 20.635 46.931 14.903 1.00 0.00 O +HETATM41160 H1 HOH B9465 20.860 46.856 15.830 1.00 0.00 H +HETATM41161 H2 HOH B9465 19.778 46.511 14.829 1.00 0.00 H +HETATM41162 O HOH B9466 25.404 56.835 -6.352 1.00 0.00 O +HETATM41163 H1 HOH B9466 25.254 57.610 -6.892 1.00 0.00 H +HETATM41164 H2 HOH B9466 24.758 56.903 -5.649 1.00 0.00 H +HETATM41165 O HOH B9467 30.555 55.134 -3.558 1.00 0.00 O +HETATM41166 H1 HOH B9467 30.944 54.401 -3.080 1.00 0.00 H +HETATM41167 H2 HOH B9467 30.956 55.095 -4.426 1.00 0.00 H +HETATM41168 O HOH B9468 11.370 51.364 -0.859 1.00 0.00 O +HETATM41169 H1 HOH B9468 11.138 51.583 0.044 1.00 0.00 H +HETATM41170 H2 HOH B9468 12.213 51.794 -1.000 1.00 0.00 H +HETATM41171 O HOH B9469 20.975 47.676 0.425 1.00 0.00 O +HETATM41172 H1 HOH B9469 21.134 46.956 -0.185 1.00 0.00 H +HETATM41173 H2 HOH B9469 21.848 47.942 0.714 1.00 0.00 H +HETATM41174 O HOH B9470 8.104 53.247 -1.628 1.00 0.00 O +HETATM41175 H1 HOH B9470 8.595 53.132 -0.814 1.00 0.00 H +HETATM41176 H2 HOH B9470 8.021 54.196 -1.725 1.00 0.00 H +HETATM41177 O HOH B9471 9.709 50.786 -2.954 1.00 0.00 O +HETATM41178 H1 HOH B9471 8.986 51.397 -2.817 1.00 0.00 H +HETATM41179 H2 HOH B9471 10.315 50.966 -2.234 1.00 0.00 H +HETATM41180 O HOH B9472 8.648 55.904 -1.549 1.00 0.00 O +HETATM41181 H1 HOH B9472 8.603 55.974 -0.595 1.00 0.00 H +HETATM41182 H2 HOH B9472 8.737 56.808 -1.852 1.00 0.00 H +HETATM41183 O HOH B9473 18.202 54.005 3.596 1.00 0.00 O +HETATM41184 H1 HOH B9473 18.316 53.559 2.756 1.00 0.00 H +HETATM41185 H2 HOH B9473 19.021 54.483 3.727 1.00 0.00 H +HETATM41186 O HOH B9474 21.339 51.877 14.880 1.00 0.00 O +HETATM41187 H1 HOH B9474 22.176 51.417 14.953 1.00 0.00 H +HETATM41188 H2 HOH B9474 21.541 52.781 15.122 1.00 0.00 H +HETATM41189 O HOH B9475 15.123 55.745 -9.271 1.00 0.00 O +HETATM41190 H1 HOH B9475 15.394 55.613 -8.362 1.00 0.00 H +HETATM41191 H2 HOH B9475 15.534 56.571 -9.526 1.00 0.00 H +HETATM41192 O HOH B9476 24.619 48.161 -7.176 1.00 0.00 O +HETATM41193 H1 HOH B9476 25.537 48.192 -6.905 1.00 0.00 H +HETATM41194 H2 HOH B9476 24.473 47.249 -7.425 1.00 0.00 H +HETATM41195 O HOH B9477 11.431 55.892 -8.833 1.00 0.00 O +HETATM41196 H1 HOH B9477 12.223 55.456 -9.147 1.00 0.00 H +HETATM41197 H2 HOH B9477 11.246 55.475 -7.991 1.00 0.00 H +HETATM41198 O HOH B9478 21.263 51.465 -9.422 1.00 0.00 O +HETATM41199 H1 HOH B9478 22.083 50.988 -9.299 1.00 0.00 H +HETATM41200 H2 HOH B9478 21.092 51.873 -8.572 1.00 0.00 H +HETATM41201 O HOH B9479 19.249 54.872 -1.889 1.00 0.00 O +HETATM41202 H1 HOH B9479 18.464 55.184 -1.439 1.00 0.00 H +HETATM41203 H2 HOH B9479 19.129 55.145 -2.798 1.00 0.00 H +HETATM41204 O HOH B9480 12.363 50.223 3.767 1.00 0.00 O +HETATM41205 H1 HOH B9480 13.299 50.026 3.729 1.00 0.00 H +HETATM41206 H2 HOH B9480 11.959 49.412 4.076 1.00 0.00 H +HETATM41207 O HOH B9481 13.759 57.136 -3.461 1.00 0.00 O +HETATM41208 H1 HOH B9481 13.740 58.054 -3.734 1.00 0.00 H +HETATM41209 H2 HOH B9481 13.625 57.165 -2.514 1.00 0.00 H +HETATM41210 O HOH B9482 17.489 48.685 -12.327 1.00 0.00 O +HETATM41211 H1 HOH B9482 17.101 49.516 -12.599 1.00 0.00 H +HETATM41212 H2 HOH B9482 18.433 48.840 -12.353 1.00 0.00 H +HETATM41213 O HOH B9483 14.410 54.641 -2.633 1.00 0.00 O +HETATM41214 H1 HOH B9483 13.527 54.486 -2.296 1.00 0.00 H +HETATM41215 H2 HOH B9483 14.358 55.500 -3.053 1.00 0.00 H +HETATM41216 O HOH B9484 31.404 55.391 2.450 1.00 0.00 O +HETATM41217 H1 HOH B9484 32.223 55.266 1.971 1.00 0.00 H +HETATM41218 H2 HOH B9484 31.459 54.778 3.183 1.00 0.00 H +HETATM41219 O HOH B9485 20.430 55.307 3.716 1.00 0.00 O +HETATM41220 H1 HOH B9485 20.541 56.115 3.215 1.00 0.00 H +HETATM41221 H2 HOH B9485 21.301 55.120 4.066 1.00 0.00 H +HETATM41222 O HOH B9486 13.356 53.066 13.623 1.00 0.00 O +HETATM41223 H1 HOH B9486 13.128 52.549 14.396 1.00 0.00 H +HETATM41224 H2 HOH B9486 14.054 53.649 13.920 1.00 0.00 H +HETATM41225 O HOH B9487 33.081 52.295 -0.494 1.00 0.00 O +HETATM41226 H1 HOH B9487 32.596 51.475 -0.407 1.00 0.00 H +HETATM41227 H2 HOH B9487 33.944 52.031 -0.813 1.00 0.00 H +HETATM41228 O HOH B9488 25.432 50.767 -4.326 1.00 0.00 O +HETATM41229 H1 HOH B9488 26.335 51.076 -4.404 1.00 0.00 H +HETATM41230 H2 HOH B9488 24.917 51.403 -4.823 1.00 0.00 H +HETATM41231 O HOH B9489 19.304 51.854 -4.834 1.00 0.00 O +HETATM41232 H1 HOH B9489 18.586 52.261 -4.348 1.00 0.00 H +HETATM41233 H2 HOH B9489 19.019 50.951 -4.971 1.00 0.00 H +HETATM41234 O HOH B9490 8.826 55.101 -5.150 1.00 0.00 O +HETATM41235 H1 HOH B9490 8.228 55.228 -5.886 1.00 0.00 H +HETATM41236 H2 HOH B9490 8.354 54.521 -4.554 1.00 0.00 H +HETATM41237 O HOH B9491 19.120 50.062 2.276 1.00 0.00 O +HETATM41238 H1 HOH B9491 19.746 50.776 2.396 1.00 0.00 H +HETATM41239 H2 HOH B9491 19.639 49.349 1.901 1.00 0.00 H +HETATM41240 O HOH B9492 11.979 52.344 7.657 1.00 0.00 O +HETATM41241 H1 HOH B9492 11.392 52.450 6.908 1.00 0.00 H +HETATM41242 H2 HOH B9492 12.436 53.182 7.724 1.00 0.00 H +HETATM41243 O HOH B9493 16.836 53.045 -3.514 1.00 0.00 O +HETATM41244 H1 HOH B9493 17.121 53.000 -2.602 1.00 0.00 H +HETATM41245 H2 HOH B9493 16.097 53.653 -3.505 1.00 0.00 H +HETATM41246 O HOH B9494 10.917 56.411 -11.901 1.00 0.00 O +HETATM41247 H1 HOH B9494 11.826 56.215 -11.672 1.00 0.00 H +HETATM41248 H2 HOH B9494 10.723 55.825 -12.632 1.00 0.00 H +HETATM41249 O HOH B9495 19.665 49.116 -3.113 1.00 0.00 O +HETATM41250 H1 HOH B9495 18.714 49.042 -3.195 1.00 0.00 H +HETATM41251 H2 HOH B9495 20.005 48.333 -3.547 1.00 0.00 H +HETATM41252 O HOH B9496 19.469 55.807 6.770 1.00 0.00 O +HETATM41253 H1 HOH B9496 19.011 55.420 6.024 1.00 0.00 H +HETATM41254 H2 HOH B9496 19.781 56.653 6.446 1.00 0.00 H +HETATM41255 O HOH B9497 23.554 53.709 0.995 1.00 0.00 O +HETATM41256 H1 HOH B9497 22.601 53.729 1.075 1.00 0.00 H +HETATM41257 H2 HOH B9497 23.873 53.958 1.863 1.00 0.00 H +HETATM41258 O HOH B9498 23.592 44.592 -12.811 1.00 0.00 O +HETATM41259 H1 HOH B9498 22.680 44.860 -12.695 1.00 0.00 H +HETATM41260 H2 HOH B9498 23.826 44.173 -11.982 1.00 0.00 H +HETATM41261 O HOH B9499 11.710 51.570 -10.019 1.00 0.00 O +HETATM41262 H1 HOH B9499 10.890 52.063 -10.056 1.00 0.00 H +HETATM41263 H2 HOH B9499 12.348 52.192 -9.670 1.00 0.00 H +HETATM41264 O HOH B9500 26.413 51.774 4.456 1.00 0.00 O +HETATM41265 H1 HOH B9500 26.959 51.061 4.125 1.00 0.00 H +HETATM41266 H2 HOH B9500 26.539 52.485 3.827 1.00 0.00 H +HETATM41267 O HOH B9501 21.724 50.561 -3.563 1.00 0.00 O +HETATM41268 H1 HOH B9501 20.935 50.172 -3.186 1.00 0.00 H +HETATM41269 H2 HOH B9501 21.961 49.976 -4.282 1.00 0.00 H +HETATM41270 O HOH B9502 17.508 51.755 -10.005 1.00 0.00 O +HETATM41271 H1 HOH B9502 17.224 51.777 -9.092 1.00 0.00 H +HETATM41272 H2 HOH B9502 17.912 50.894 -10.111 1.00 0.00 H +HETATM41273 O HOH B9503 23.450 50.485 11.569 1.00 0.00 O +HETATM41274 H1 HOH B9503 22.679 50.022 11.241 1.00 0.00 H +HETATM41275 H2 HOH B9503 24.187 50.069 11.123 1.00 0.00 H +HETATM41276 O HOH B9504 26.621 56.631 -11.659 1.00 0.00 O +HETATM41277 H1 HOH B9504 26.978 57.505 -11.818 1.00 0.00 H +HETATM41278 H2 HOH B9504 26.033 56.744 -10.913 1.00 0.00 H +HETATM41279 O HOH B9505 32.781 52.901 3.385 1.00 0.00 O +HETATM41280 H1 HOH B9505 33.129 52.315 4.057 1.00 0.00 H +HETATM41281 H2 HOH B9505 32.099 52.389 2.950 1.00 0.00 H +HETATM41282 O HOH B9506 34.110 50.749 -3.504 1.00 0.00 O +HETATM41283 H1 HOH B9506 34.524 50.989 -2.675 1.00 0.00 H +HETATM41284 H2 HOH B9506 34.530 51.312 -4.154 1.00 0.00 H +HETATM41285 O HOH B9507 12.060 49.055 -3.477 1.00 0.00 O +HETATM41286 H1 HOH B9507 11.282 49.610 -3.534 1.00 0.00 H +HETATM41287 H2 HOH B9507 11.821 48.257 -3.949 1.00 0.00 H +HETATM41288 O HOH B9508 23.602 50.010 -8.805 1.00 0.00 O +HETATM41289 H1 HOH B9508 24.192 50.754 -8.680 1.00 0.00 H +HETATM41290 H2 HOH B9508 23.854 49.387 -8.124 1.00 0.00 H +HETATM41291 O HOH B9509 20.192 51.146 -0.640 1.00 0.00 O +HETATM41292 H1 HOH B9509 20.941 51.736 -0.729 1.00 0.00 H +HETATM41293 H2 HOH B9509 20.470 50.339 -1.074 1.00 0.00 H +HETATM41294 O HOH B9510 16.161 44.651 -2.060 1.00 0.00 O +HETATM41295 H1 HOH B9510 16.075 45.322 -2.738 1.00 0.00 H +HETATM41296 H2 HOH B9510 17.008 44.829 -1.652 1.00 0.00 H +HETATM41297 O HOH B9511 13.630 53.615 -8.858 1.00 0.00 O +HETATM41298 H1 HOH B9511 14.312 54.229 -9.129 1.00 0.00 H +HETATM41299 H2 HOH B9511 13.554 53.742 -7.912 1.00 0.00 H +HETATM41300 O HOH B9512 23.485 45.611 -6.825 1.00 0.00 O +HETATM41301 H1 HOH B9512 24.402 45.426 -7.027 1.00 0.00 H +HETATM41302 H2 HOH B9512 22.996 45.221 -7.549 1.00 0.00 H +HETATM41303 O HOH B9513 15.278 51.656 -5.269 1.00 0.00 O +HETATM41304 H1 HOH B9513 16.032 52.092 -4.872 1.00 0.00 H +HETATM41305 H2 HOH B9513 14.906 51.128 -4.563 1.00 0.00 H +HETATM41306 O HOH B9514 23.469 51.147 7.928 1.00 0.00 O +HETATM41307 H1 HOH B9514 23.206 50.311 8.312 1.00 0.00 H +HETATM41308 H2 HOH B9514 22.652 51.637 7.835 1.00 0.00 H +HETATM41309 O HOH B9515 22.035 43.443 5.903 1.00 0.00 O +HETATM41310 H1 HOH B9515 22.738 44.093 5.900 1.00 0.00 H +HETATM41311 H2 HOH B9515 21.825 43.321 6.829 1.00 0.00 H +HETATM41312 O HOH B9516 17.273 47.941 10.462 1.00 0.00 O +HETATM41313 H1 HOH B9516 17.548 47.308 11.126 1.00 0.00 H +HETATM41314 H2 HOH B9516 17.559 48.787 10.806 1.00 0.00 H +HETATM41315 O HOH B9517 23.967 48.450 3.871 1.00 0.00 O +HETATM41316 H1 HOH B9517 23.823 49.265 4.352 1.00 0.00 H +HETATM41317 H2 HOH B9517 24.883 48.230 4.040 1.00 0.00 H +HETATM41318 O HOH B9518 13.452 49.519 -11.243 1.00 0.00 O +HETATM41319 H1 HOH B9518 14.327 49.209 -11.011 1.00 0.00 H +HETATM41320 H2 HOH B9518 12.998 49.608 -10.405 1.00 0.00 H +HETATM41321 O HOH B9519 13.095 49.368 13.344 1.00 0.00 O +HETATM41322 H1 HOH B9519 12.707 49.965 13.984 1.00 0.00 H +HETATM41323 H2 HOH B9519 13.497 49.942 12.693 1.00 0.00 H +HETATM41324 O HOH B9520 19.116 48.174 4.637 1.00 0.00 O +HETATM41325 H1 HOH B9520 18.200 48.287 4.893 1.00 0.00 H +HETATM41326 H2 HOH B9520 19.346 48.994 4.200 1.00 0.00 H +HETATM41327 O HOH B9521 32.761 53.304 -6.569 1.00 0.00 O +HETATM41328 H1 HOH B9521 31.841 53.538 -6.691 1.00 0.00 H +HETATM41329 H2 HOH B9521 33.159 54.088 -6.191 1.00 0.00 H +HETATM41330 O HOH B9522 11.020 49.651 8.399 1.00 0.00 O +HETATM41331 H1 HOH B9522 10.116 49.898 8.593 1.00 0.00 H +HETATM41332 H2 HOH B9522 11.510 50.471 8.454 1.00 0.00 H +HETATM41333 O HOH B9523 21.327 53.460 8.364 1.00 0.00 O +HETATM41334 H1 HOH B9523 20.557 54.026 8.308 1.00 0.00 H +HETATM41335 H2 HOH B9523 21.373 53.208 9.286 1.00 0.00 H +HETATM41336 O HOH B9524 11.004 45.665 -8.605 1.00 0.00 O +HETATM41337 H1 HOH B9524 11.566 46.407 -8.828 1.00 0.00 H +HETATM41338 H2 HOH B9524 10.755 45.818 -7.693 1.00 0.00 H +HETATM41339 O HOH B9525 21.827 52.598 11.182 1.00 0.00 O +HETATM41340 H1 HOH B9525 22.580 52.195 11.614 1.00 0.00 H +HETATM41341 H2 HOH B9525 21.136 51.937 11.238 1.00 0.00 H +HETATM41342 O HOH B9526 25.936 52.496 8.375 1.00 0.00 O +HETATM41343 H1 HOH B9526 25.194 52.521 8.978 1.00 0.00 H +HETATM41344 H2 HOH B9526 25.662 53.037 7.634 1.00 0.00 H +HETATM41345 O HOH B9527 29.215 51.090 -9.804 1.00 0.00 O +HETATM41346 H1 HOH B9527 28.323 51.436 -9.822 1.00 0.00 H +HETATM41347 H2 HOH B9527 29.740 51.758 -10.245 1.00 0.00 H +HETATM41348 O HOH B9528 24.045 54.585 7.581 1.00 0.00 O +HETATM41349 H1 HOH B9528 24.468 55.006 8.330 1.00 0.00 H +HETATM41350 H2 HOH B9528 23.153 54.406 7.879 1.00 0.00 H +HETATM41351 O HOH B9529 20.604 54.979 10.810 1.00 0.00 O +HETATM41352 H1 HOH B9529 21.259 55.533 10.385 1.00 0.00 H +HETATM41353 H2 HOH B9529 21.115 54.312 11.268 1.00 0.00 H +HETATM41354 O HOH B9530 23.351 48.829 1.386 1.00 0.00 O +HETATM41355 H1 HOH B9530 23.836 49.654 1.388 1.00 0.00 H +HETATM41356 H2 HOH B9530 23.391 48.525 2.293 1.00 0.00 H +HETATM41357 O HOH B9531 17.771 52.864 10.336 1.00 0.00 O +HETATM41358 H1 HOH B9531 18.424 52.971 9.644 1.00 0.00 H +HETATM41359 H2 HOH B9531 17.456 53.751 10.508 1.00 0.00 H +HETATM41360 O HOH B9532 14.928 44.563 3.534 1.00 0.00 O +HETATM41361 H1 HOH B9532 14.106 44.580 3.044 1.00 0.00 H +HETATM41362 H2 HOH B9532 14.659 44.524 4.452 1.00 0.00 H +HETATM41363 O HOH B9533 15.913 49.701 -0.547 1.00 0.00 O +HETATM41364 H1 HOH B9533 16.469 48.929 -0.655 1.00 0.00 H +HETATM41365 H2 HOH B9533 15.811 49.792 0.401 1.00 0.00 H +HETATM41366 O HOH B9534 17.148 50.469 11.488 1.00 0.00 O +HETATM41367 H1 HOH B9534 17.403 51.302 11.090 1.00 0.00 H +HETATM41368 H2 HOH B9534 16.382 50.189 10.987 1.00 0.00 H +HETATM41369 O HOH B9535 34.459 47.086 -10.857 1.00 0.00 O +HETATM41370 H1 HOH B9535 34.498 46.792 -9.947 1.00 0.00 H +HETATM41371 H2 HOH B9535 35.168 46.611 -11.292 1.00 0.00 H +HETATM41372 O HOH B9536 18.460 45.910 12.711 1.00 0.00 O +HETATM41373 H1 HOH B9536 17.850 46.614 12.929 1.00 0.00 H +HETATM41374 H2 HOH B9536 17.918 45.246 12.285 1.00 0.00 H +HETATM41375 O HOH B9537 27.702 49.201 16.339 1.00 0.00 O +HETATM41376 H1 HOH B9537 28.588 48.841 16.286 1.00 0.00 H +HETATM41377 H2 HOH B9537 27.128 48.446 16.214 1.00 0.00 H +HETATM41378 O HOH B9538 23.465 45.615 5.207 1.00 0.00 O +HETATM41379 H1 HOH B9538 24.368 45.434 4.944 1.00 0.00 H +HETATM41380 H2 HOH B9538 23.414 46.570 5.250 1.00 0.00 H +HETATM41381 O HOH B9539 27.205 49.907 0.413 1.00 0.00 O +HETATM41382 H1 HOH B9539 26.430 50.329 0.784 1.00 0.00 H +HETATM41383 H2 HOH B9539 27.328 50.333 -0.435 1.00 0.00 H +HETATM41384 O HOH B9540 8.671 52.687 12.464 1.00 0.00 O +HETATM41385 H1 HOH B9540 9.163 52.539 11.657 1.00 0.00 H +HETATM41386 H2 HOH B9540 8.360 51.818 12.719 1.00 0.00 H +HETATM41387 O HOH B9541 11.292 47.989 5.107 1.00 0.00 O +HETATM41388 H1 HOH B9541 11.891 47.693 5.793 1.00 0.00 H +HETATM41389 H2 HOH B9541 10.817 47.200 4.847 1.00 0.00 H +HETATM41390 O HOH B9542 11.539 46.078 10.031 1.00 0.00 O +HETATM41391 H1 HOH B9542 11.492 45.122 10.016 1.00 0.00 H +HETATM41392 H2 HOH B9542 10.886 46.361 9.392 1.00 0.00 H +HETATM41393 O HOH B9543 9.183 52.596 -9.870 1.00 0.00 O +HETATM41394 H1 HOH B9543 8.350 52.228 -9.573 1.00 0.00 H +HETATM41395 H2 HOH B9543 9.090 53.539 -9.734 1.00 0.00 H +HETATM41396 O HOH B9544 17.708 42.102 12.510 1.00 0.00 O +HETATM41397 H1 HOH B9544 17.523 42.156 13.447 1.00 0.00 H +HETATM41398 H2 HOH B9544 17.303 42.886 12.139 1.00 0.00 H +HETATM41399 O HOH B9545 9.101 49.417 14.002 1.00 0.00 O +HETATM41400 H1 HOH B9545 9.337 48.531 13.728 1.00 0.00 H +HETATM41401 H2 HOH B9545 9.726 49.629 14.695 1.00 0.00 H +HETATM41402 O HOH B9546 15.918 56.736 13.091 1.00 0.00 O +HETATM41403 H1 HOH B9546 16.241 56.198 12.367 1.00 0.00 H +HETATM41404 H2 HOH B9546 16.163 57.630 12.853 1.00 0.00 H +HETATM41405 O HOH B9547 11.324 46.375 14.820 1.00 0.00 O +HETATM41406 H1 HOH B9547 11.901 46.598 14.090 1.00 0.00 H +HETATM41407 H2 HOH B9547 11.858 46.521 15.601 1.00 0.00 H +HETATM41408 O HOH B9548 14.651 49.914 10.258 1.00 0.00 O +HETATM41409 H1 HOH B9548 13.993 50.507 10.621 1.00 0.00 H +HETATM41410 H2 HOH B9548 14.165 49.118 10.042 1.00 0.00 H +HETATM41411 O HOH B9549 8.264 49.002 -0.490 1.00 0.00 O +HETATM41412 H1 HOH B9549 7.753 49.623 0.028 1.00 0.00 H +HETATM41413 H2 HOH B9549 7.612 48.421 -0.880 1.00 0.00 H +HETATM41414 O HOH B9550 12.783 46.954 12.396 1.00 0.00 O +HETATM41415 H1 HOH B9550 12.302 46.840 11.577 1.00 0.00 H +HETATM41416 H2 HOH B9550 12.902 47.900 12.475 1.00 0.00 H +HETATM41417 O HOH B9551 19.939 50.634 11.855 1.00 0.00 O +HETATM41418 H1 HOH B9551 19.101 50.500 11.413 1.00 0.00 H +HETATM41419 H2 HOH B9551 20.238 49.752 12.075 1.00 0.00 H +HETATM41420 O HOH B9552 10.785 51.283 1.973 1.00 0.00 O +HETATM41421 H1 HOH B9552 10.021 50.863 2.367 1.00 0.00 H +HETATM41422 H2 HOH B9552 11.535 50.837 2.368 1.00 0.00 H +HETATM41423 O HOH B9553 17.051 41.228 9.219 1.00 0.00 O +HETATM41424 H1 HOH B9553 17.426 41.109 10.092 1.00 0.00 H +HETATM41425 H2 HOH B9553 17.801 41.434 8.661 1.00 0.00 H +HETATM41426 O HOH B9554 13.430 56.358 -6.081 1.00 0.00 O +HETATM41427 H1 HOH B9554 13.243 55.428 -5.956 1.00 0.00 H +HETATM41428 H2 HOH B9554 13.461 56.719 -5.195 1.00 0.00 H +HETATM41429 O HOH B9555 15.174 54.659 14.846 1.00 0.00 O +HETATM41430 H1 HOH B9555 15.597 55.424 14.455 1.00 0.00 H +HETATM41431 H2 HOH B9555 14.688 55.009 15.593 1.00 0.00 H +HETATM41432 O HOH B9556 7.403 40.440 15.791 1.00 0.00 O +HETATM41433 H1 HOH B9556 8.203 40.886 16.069 1.00 0.00 H +HETATM41434 H2 HOH B9556 6.736 41.127 15.783 1.00 0.00 H +HETATM41435 O HOH B9557 18.359 52.028 5.813 1.00 0.00 O +HETATM41436 H1 HOH B9557 17.857 51.238 5.616 1.00 0.00 H +HETATM41437 H2 HOH B9557 18.280 52.565 5.024 1.00 0.00 H +HETATM41438 O HOH B9558 16.440 44.324 11.561 1.00 0.00 O +HETATM41439 H1 HOH B9558 15.541 44.387 11.884 1.00 0.00 H +HETATM41440 H2 HOH B9558 16.350 44.278 10.609 1.00 0.00 H +HETATM41441 O HOH B9559 13.787 51.222 16.372 1.00 0.00 O +HETATM41442 H1 HOH B9559 14.735 51.352 16.380 1.00 0.00 H +HETATM41443 H2 HOH B9559 13.618 50.636 17.110 1.00 0.00 H +HETATM41444 O HOH B9560 13.039 48.061 9.394 1.00 0.00 O +HETATM41445 H1 HOH B9560 12.632 47.203 9.512 1.00 0.00 H +HETATM41446 H2 HOH B9560 12.526 48.477 8.701 1.00 0.00 H +HETATM41447 O HOH B9561 11.587 42.300 16.507 1.00 0.00 O +HETATM41448 H1 HOH B9561 11.031 42.228 17.282 1.00 0.00 H +HETATM41449 H2 HOH B9561 11.103 41.842 15.820 1.00 0.00 H +HETATM41450 O HOH B9562 34.562 39.719 14.223 1.00 0.00 O +HETATM41451 H1 HOH B9562 34.932 40.463 14.698 1.00 0.00 H +HETATM41452 H2 HOH B9562 35.087 39.658 13.425 1.00 0.00 H +HETATM41453 O HOH B9563 18.662 54.216 -9.904 1.00 0.00 O +HETATM41454 H1 HOH B9563 19.058 54.491 -10.730 1.00 0.00 H +HETATM41455 H2 HOH B9563 18.230 53.387 -10.109 1.00 0.00 H +HETATM41456 O HOH B9564 20.286 41.458 11.183 1.00 0.00 O +HETATM41457 H1 HOH B9564 20.927 41.365 11.888 1.00 0.00 H +HETATM41458 H2 HOH B9564 19.519 41.844 11.606 1.00 0.00 H +HETATM41459 O HOH B9565 14.848 50.646 7.656 1.00 0.00 O +HETATM41460 H1 HOH B9565 13.924 50.803 7.462 1.00 0.00 H +HETATM41461 H2 HOH B9565 14.856 50.358 8.569 1.00 0.00 H +HETATM41462 O HOH B9566 13.817 56.967 10.445 1.00 0.00 O +HETATM41463 H1 HOH B9566 14.697 56.882 10.811 1.00 0.00 H +HETATM41464 H2 HOH B9566 13.603 57.895 10.546 1.00 0.00 H +HETATM41465 O HOH B9567 12.839 47.820 -7.759 1.00 0.00 O +HETATM41466 H1 HOH B9567 12.270 48.572 -7.594 1.00 0.00 H +HETATM41467 H2 HOH B9567 13.597 47.963 -7.193 1.00 0.00 H +HETATM41468 O HOH B9568 35.744 47.979 -1.723 1.00 0.00 O +HETATM41469 H1 HOH B9568 35.821 47.065 -1.998 1.00 0.00 H +HETATM41470 H2 HOH B9568 34.922 48.278 -2.111 1.00 0.00 H +HETATM41471 O HOH B9569 26.693 49.454 -11.131 1.00 0.00 O +HETATM41472 H1 HOH B9569 27.161 48.831 -10.576 1.00 0.00 H +HETATM41473 H2 HOH B9569 27.173 49.445 -11.960 1.00 0.00 H +HETATM41474 O HOH B9570 12.537 44.384 2.326 1.00 0.00 O +HETATM41475 H1 HOH B9570 12.055 44.936 1.711 1.00 0.00 H +HETATM41476 H2 HOH B9570 11.910 44.199 3.025 1.00 0.00 H +HETATM41477 O HOH B9571 20.879 48.093 12.188 1.00 0.00 O +HETATM41478 H1 HOH B9571 20.165 47.460 12.259 1.00 0.00 H +HETATM41479 H2 HOH B9571 21.350 48.018 13.018 1.00 0.00 H +HETATM41480 O HOH B9572 21.780 56.649 -6.232 1.00 0.00 O +HETATM41481 H1 HOH B9572 21.075 56.355 -6.810 1.00 0.00 H +HETATM41482 H2 HOH B9572 21.338 56.891 -5.418 1.00 0.00 H +HETATM41483 O HOH B9573 7.245 49.475 12.061 1.00 0.00 O +HETATM41484 H1 HOH B9573 7.954 49.351 12.692 1.00 0.00 H +HETATM41485 H2 HOH B9573 7.681 49.782 11.267 1.00 0.00 H +HETATM41486 O HOH B9574 10.743 43.820 13.728 1.00 0.00 O +HETATM41487 H1 HOH B9574 9.815 43.955 13.537 1.00 0.00 H +HETATM41488 H2 HOH B9574 10.977 44.544 14.308 1.00 0.00 H +HETATM41489 O HOH B9575 10.196 52.575 10.200 1.00 0.00 O +HETATM41490 H1 HOH B9575 10.155 53.521 10.342 1.00 0.00 H +HETATM41491 H2 HOH B9575 10.512 52.482 9.301 1.00 0.00 H +HETATM41492 O HOH B9576 20.944 51.869 3.189 1.00 0.00 O +HETATM41493 H1 HOH B9576 20.563 52.627 3.633 1.00 0.00 H +HETATM41494 H2 HOH B9576 21.801 51.756 3.600 1.00 0.00 H +HETATM41495 O HOH B9577 12.839 51.629 11.249 1.00 0.00 O +HETATM41496 H1 HOH B9577 11.998 51.950 10.921 1.00 0.00 H +HETATM41497 H2 HOH B9577 13.188 52.355 11.765 1.00 0.00 H +HETATM41498 O HOH B9578 5.795 48.622 7.226 1.00 0.00 O +HETATM41499 H1 HOH B9578 5.511 47.819 7.662 1.00 0.00 H +HETATM41500 H2 HOH B9578 5.609 49.317 7.857 1.00 0.00 H +HETATM41501 O HOH B9579 16.993 49.744 5.610 1.00 0.00 O +HETATM41502 H1 HOH B9579 16.379 49.086 5.285 1.00 0.00 H +HETATM41503 H2 HOH B9579 16.841 49.769 6.555 1.00 0.00 H +HETATM41504 O HOH B9580 16.405 49.781 2.210 1.00 0.00 O +HETATM41505 H1 HOH B9580 17.338 49.974 2.116 1.00 0.00 H +HETATM41506 H2 HOH B9580 16.375 49.003 2.766 1.00 0.00 H +HETATM41507 O HOH B9581 9.185 47.005 12.899 1.00 0.00 O +HETATM41508 H1 HOH B9581 9.985 46.486 12.983 1.00 0.00 H +HETATM41509 H2 HOH B9581 9.039 47.069 11.955 1.00 0.00 H +HETATM41510 O HOH B9582 25.456 55.563 -0.058 1.00 0.00 O +HETATM41511 H1 HOH B9582 26.215 55.515 0.523 1.00 0.00 H +HETATM41512 H2 HOH B9582 24.922 54.805 0.181 1.00 0.00 H +HETATM41513 O HOH B9583 6.619 53.994 16.494 1.00 0.00 O +HETATM41514 H1 HOH B9583 7.167 54.758 16.312 1.00 0.00 H +HETATM41515 H2 HOH B9583 6.577 53.951 17.449 1.00 0.00 H +HETATM41516 O HOH B9584 16.974 53.008 15.739 1.00 0.00 O +HETATM41517 H1 HOH B9584 16.334 53.555 15.284 1.00 0.00 H +HETATM41518 H2 HOH B9584 17.532 52.661 15.043 1.00 0.00 H +HETATM41519 O HOH B9585 22.591 56.428 9.485 1.00 0.00 O +HETATM41520 H1 HOH B9585 22.435 57.351 9.686 1.00 0.00 H +HETATM41521 H2 HOH B9585 23.491 56.402 9.161 1.00 0.00 H +HETATM41522 O HOH B9586 32.558 51.722 -11.284 1.00 0.00 O +HETATM41523 H1 HOH B9586 32.549 52.297 -10.518 1.00 0.00 H +HETATM41524 H2 HOH B9586 33.262 51.098 -11.109 1.00 0.00 H +HETATM41525 O HOH B9587 21.462 43.125 -11.652 1.00 0.00 O +HETATM41526 H1 HOH B9587 22.021 42.349 -11.690 1.00 0.00 H +HETATM41527 H2 HOH B9587 21.117 43.216 -12.540 1.00 0.00 H +HETATM41528 O HOH B9588 6.503 43.232 10.815 1.00 0.00 O +HETATM41529 H1 HOH B9588 6.184 42.355 10.604 1.00 0.00 H +HETATM41530 H2 HOH B9588 7.266 43.353 10.249 1.00 0.00 H +HETATM41531 O HOH B9589 16.147 46.992 2.782 1.00 0.00 O +HETATM41532 H1 HOH B9589 16.172 46.138 3.214 1.00 0.00 H +HETATM41533 H2 HOH B9589 15.769 46.814 1.921 1.00 0.00 H +HETATM41534 O HOH B9590 21.186 44.003 12.970 1.00 0.00 O +HETATM41535 H1 HOH B9590 20.491 44.661 12.981 1.00 0.00 H +HETATM41536 H2 HOH B9590 21.419 43.915 12.046 1.00 0.00 H +HETATM41537 O HOH B9591 15.006 47.898 15.112 1.00 0.00 O +HETATM41538 H1 HOH B9591 14.430 47.991 14.353 1.00 0.00 H +HETATM41539 H2 HOH B9591 15.815 48.340 14.855 1.00 0.00 H +HETATM41540 O HOH B9592 13.575 46.911 6.591 1.00 0.00 O +HETATM41541 H1 HOH B9592 13.552 45.955 6.564 1.00 0.00 H +HETATM41542 H2 HOH B9592 14.415 47.120 7.001 1.00 0.00 H +HETATM41543 O HOH B9593 6.750 45.868 -3.504 1.00 0.00 O +HETATM41544 H1 HOH B9593 6.277 46.135 -4.292 1.00 0.00 H +HETATM41545 H2 HOH B9593 7.549 46.395 -3.513 1.00 0.00 H +HETATM41546 O HOH B9594 19.595 55.346 -7.354 1.00 0.00 O +HETATM41547 H1 HOH B9594 19.746 54.408 -7.468 1.00 0.00 H +HETATM41548 H2 HOH B9594 19.011 55.584 -8.074 1.00 0.00 H +HETATM41549 O HOH B9595 19.488 46.553 -10.675 1.00 0.00 O +HETATM41550 H1 HOH B9595 18.696 47.016 -10.951 1.00 0.00 H +HETATM41551 H2 HOH B9595 19.179 45.908 -10.039 1.00 0.00 H +HETATM41552 O HOH B9596 14.795 45.252 -7.397 1.00 0.00 O +HETATM41553 H1 HOH B9596 14.479 45.485 -8.270 1.00 0.00 H +HETATM41554 H2 HOH B9596 15.047 44.332 -7.470 1.00 0.00 H +HETATM41555 O HOH B9597 8.875 55.298 -9.935 1.00 0.00 O +HETATM41556 H1 HOH B9597 9.264 55.956 -10.511 1.00 0.00 H +HETATM41557 H2 HOH B9597 9.428 55.306 -9.154 1.00 0.00 H +HETATM41558 O HOH B9598 15.792 54.150 4.788 1.00 0.00 O +HETATM41559 H1 HOH B9598 15.334 53.313 4.708 1.00 0.00 H +HETATM41560 H2 HOH B9598 16.565 54.055 4.232 1.00 0.00 H +HETATM41561 O HOH B9599 6.243 54.557 -10.712 1.00 0.00 O +HETATM41562 H1 HOH B9599 5.614 55.268 -10.593 1.00 0.00 H +HETATM41563 H2 HOH B9599 7.094 54.957 -10.535 1.00 0.00 H +HETATM41564 O HOH B9600 13.306 55.451 5.082 1.00 0.00 O +HETATM41565 H1 HOH B9600 13.009 55.420 5.991 1.00 0.00 H +HETATM41566 H2 HOH B9600 14.083 54.892 5.063 1.00 0.00 H +HETATM41567 O HOH B9601 25.714 42.846 -11.727 1.00 0.00 O +HETATM41568 H1 HOH B9601 26.061 42.162 -12.300 1.00 0.00 H +HETATM41569 H2 HOH B9601 24.853 42.522 -11.462 1.00 0.00 H +HETATM41570 O HOH B9602 6.620 39.809 12.592 1.00 0.00 O +HETATM41571 H1 HOH B9602 7.405 39.880 12.049 1.00 0.00 H +HETATM41572 H2 HOH B9602 6.870 40.203 13.428 1.00 0.00 H +HETATM41573 O HOH B9603 6.410 56.501 2.772 1.00 0.00 O +HETATM41574 H1 HOH B9603 5.806 56.067 3.375 1.00 0.00 H +HETATM41575 H2 HOH B9603 5.935 57.276 2.473 1.00 0.00 H +HETATM41576 O HOH B9604 15.434 55.690 8.649 1.00 0.00 O +HETATM41577 H1 HOH B9604 14.524 55.965 8.757 1.00 0.00 H +HETATM41578 H2 HOH B9604 15.377 54.781 8.355 1.00 0.00 H +HETATM41579 O HOH B9605 22.294 52.097 -11.948 1.00 0.00 O +HETATM41580 H1 HOH B9605 21.772 52.852 -12.221 1.00 0.00 H +HETATM41581 H2 HOH B9605 21.860 51.779 -11.156 1.00 0.00 H +HETATM41582 O HOH B9606 17.072 55.678 10.799 1.00 0.00 O +HETATM41583 H1 HOH B9606 17.716 56.203 10.323 1.00 0.00 H +HETATM41584 H2 HOH B9606 16.414 55.452 10.142 1.00 0.00 H +HETATM41585 O HOH B9607 20.129 52.666 -7.273 1.00 0.00 O +HETATM41586 H1 HOH B9607 20.001 52.488 -6.341 1.00 0.00 H +HETATM41587 H2 HOH B9607 19.246 52.655 -7.643 1.00 0.00 H +HETATM41588 O HOH B9608 24.654 54.512 -7.539 1.00 0.00 O +HETATM41589 H1 HOH B9608 24.807 55.355 -7.113 1.00 0.00 H +HETATM41590 H2 HOH B9608 24.450 53.914 -6.820 1.00 0.00 H +HETATM41591 O HOH B9609 30.848 54.680 -11.792 1.00 0.00 O +HETATM41592 H1 HOH B9609 30.946 53.900 -12.339 1.00 0.00 H +HETATM41593 H2 HOH B9609 30.065 55.115 -12.133 1.00 0.00 H +HETATM41594 O HOH B9610 27.994 54.444 -4.457 1.00 0.00 O +HETATM41595 H1 HOH B9610 27.368 54.480 -3.734 1.00 0.00 H +HETATM41596 H2 HOH B9610 28.766 54.906 -4.129 1.00 0.00 H +HETATM41597 O HOH B9611 23.887 52.412 -5.709 1.00 0.00 O +HETATM41598 H1 HOH B9611 23.335 51.784 -6.175 1.00 0.00 H +HETATM41599 H2 HOH B9611 23.287 52.864 -5.116 1.00 0.00 H +HETATM41600 O HOH B9612 5.765 43.373 -7.308 1.00 0.00 O +HETATM41601 H1 HOH B9612 5.620 42.459 -7.550 1.00 0.00 H +HETATM41602 H2 HOH B9612 5.701 43.381 -6.353 1.00 0.00 H +HETATM41603 O HOH B9613 14.324 44.750 13.074 1.00 0.00 O +HETATM41604 H1 HOH B9613 14.194 44.649 14.017 1.00 0.00 H +HETATM41605 H2 HOH B9613 13.595 45.301 12.788 1.00 0.00 H +HETATM41606 O HOH B9614 10.683 40.814 14.472 1.00 0.00 O +HETATM41607 H1 HOH B9614 10.865 41.623 13.995 1.00 0.00 H +HETATM41608 H2 HOH B9614 10.552 40.157 13.788 1.00 0.00 H +HETATM41609 O HOH B9615 12.623 55.809 7.589 1.00 0.00 O +HETATM41610 H1 HOH B9615 12.049 55.551 8.311 1.00 0.00 H +HETATM41611 H2 HOH B9615 12.622 56.766 7.613 1.00 0.00 H +HETATM41612 O HOH B9616 19.166 56.811 9.201 1.00 0.00 O +HETATM41613 H1 HOH B9616 19.729 56.201 9.678 1.00 0.00 H +HETATM41614 H2 HOH B9616 19.057 56.412 8.338 1.00 0.00 H +HETATM41615 O HOH B9617 14.088 42.368 11.784 1.00 0.00 O +HETATM41616 H1 HOH B9617 13.720 41.626 12.263 1.00 0.00 H +HETATM41617 H2 HOH B9617 14.097 43.083 12.420 1.00 0.00 H +HETATM41618 O HOH B9618 30.149 56.815 9.244 1.00 0.00 O +HETATM41619 H1 HOH B9618 30.749 56.121 9.517 1.00 0.00 H +HETATM41620 H2 HOH B9618 29.321 56.601 9.673 1.00 0.00 H +HETATM41621 O HOH B9619 11.114 56.842 12.314 1.00 0.00 O +HETATM41622 H1 HOH B9619 11.005 55.935 12.602 1.00 0.00 H +HETATM41623 H2 HOH B9619 11.972 57.099 12.652 1.00 0.00 H +HETATM41624 O HOH B9620 15.547 43.368 8.679 1.00 0.00 O +HETATM41625 H1 HOH B9620 14.743 43.275 9.190 1.00 0.00 H +HETATM41626 H2 HOH B9620 16.137 42.704 9.035 1.00 0.00 H +HETATM41627 O HOH B9621 14.112 52.471 -0.370 1.00 0.00 O +HETATM41628 H1 HOH B9621 14.386 53.025 -1.100 1.00 0.00 H +HETATM41629 H2 HOH B9621 14.877 51.927 -0.181 1.00 0.00 H +HETATM41630 O HOH B9622 16.473 42.005 14.984 1.00 0.00 O +HETATM41631 H1 HOH B9622 15.593 41.806 14.664 1.00 0.00 H +HETATM41632 H2 HOH B9622 16.349 42.224 15.907 1.00 0.00 H +HETATM41633 O HOH B9623 20.163 43.171 15.592 1.00 0.00 O +HETATM41634 H1 HOH B9623 19.800 42.302 15.416 1.00 0.00 H +HETATM41635 H2 HOH B9623 20.682 43.375 14.814 1.00 0.00 H +HETATM41636 O HOH B9624 22.730 55.539 12.762 1.00 0.00 O +HETATM41637 H1 HOH B9624 23.403 56.219 12.720 1.00 0.00 H +HETATM41638 H2 HOH B9624 21.922 56.013 12.957 1.00 0.00 H +HETATM41639 O HOH B9625 18.693 41.368 6.855 1.00 0.00 O +HETATM41640 H1 HOH B9625 19.593 41.418 7.178 1.00 0.00 H +HETATM41641 H2 HOH B9625 18.568 40.445 6.635 1.00 0.00 H +HETATM41642 O HOH B9626 13.881 41.081 14.998 1.00 0.00 O +HETATM41643 H1 HOH B9626 13.224 41.222 15.680 1.00 0.00 H +HETATM41644 H2 HOH B9626 13.817 40.147 14.794 1.00 0.00 H +HETATM41645 O HOH B9627 24.115 47.842 -11.538 1.00 0.00 O +HETATM41646 H1 HOH B9627 24.828 48.196 -11.007 1.00 0.00 H +HETATM41647 H2 HOH B9627 23.679 48.614 -11.900 1.00 0.00 H +HETATM41648 O HOH B9628 20.760 57.075 13.251 1.00 0.00 O +HETATM41649 H1 HOH B9628 20.869 57.506 14.099 1.00 0.00 H +HETATM41650 H2 HOH B9628 20.173 56.341 13.429 1.00 0.00 H +HETATM41651 O HOH B9629 18.461 56.675 0.720 1.00 0.00 O +HETATM41652 H1 HOH B9629 18.093 55.795 0.792 1.00 0.00 H +HETATM41653 H2 HOH B9629 17.822 57.160 0.197 1.00 0.00 H +HETATM41654 O HOH B9630 18.750 55.049 13.214 1.00 0.00 O +HETATM41655 H1 HOH B9630 18.628 54.100 13.191 1.00 0.00 H +HETATM41656 H2 HOH B9630 18.831 55.302 12.294 1.00 0.00 H +HETATM41657 O HOH B9631 20.299 47.610 -7.790 1.00 0.00 O +HETATM41658 H1 HOH B9631 20.991 47.489 -8.440 1.00 0.00 H +HETATM41659 H2 HOH B9631 20.028 46.721 -7.561 1.00 0.00 H +HETATM41660 O HOH B9632 16.402 46.025 16.821 1.00 0.00 O +HETATM41661 H1 HOH B9632 16.749 46.703 17.400 1.00 0.00 H +HETATM41662 H2 HOH B9632 15.782 46.486 16.255 1.00 0.00 H +HETATM41663 O HOH B9633 30.589 54.931 -6.730 1.00 0.00 O +HETATM41664 H1 HOH B9633 29.700 55.158 -7.004 1.00 0.00 H +HETATM41665 H2 HOH B9633 31.120 55.684 -6.988 1.00 0.00 H +HETATM41666 O HOH B9634 25.005 47.360 -0.353 1.00 0.00 O +HETATM41667 H1 HOH B9634 25.192 47.793 -1.186 1.00 0.00 H +HETATM41668 H2 HOH B9634 24.608 48.042 0.189 1.00 0.00 H +HETATM41669 O HOH B9635 35.567 52.747 7.012 1.00 0.00 O +HETATM41670 H1 HOH B9635 34.869 53.363 6.788 1.00 0.00 H +HETATM41671 H2 HOH B9635 35.177 51.884 6.873 1.00 0.00 H +HETATM41672 O HOH B9636 29.470 47.725 -2.012 1.00 0.00 O +HETATM41673 H1 HOH B9636 28.893 48.299 -2.515 1.00 0.00 H +HETATM41674 H2 HOH B9636 30.131 47.438 -2.642 1.00 0.00 H +HETATM41675 O HOH B9637 5.689 46.542 4.438 1.00 0.00 O +HETATM41676 H1 HOH B9637 6.407 47.146 4.627 1.00 0.00 H +HETATM41677 H2 HOH B9637 5.346 46.835 3.594 1.00 0.00 H +HETATM41678 O HOH B9638 25.016 51.838 -11.437 1.00 0.00 O +HETATM41679 H1 HOH B9638 24.073 51.933 -11.572 1.00 0.00 H +HETATM41680 H2 HOH B9638 25.189 50.911 -11.604 1.00 0.00 H +HETATM41681 O HOH B9639 24.251 44.704 -0.637 1.00 0.00 O +HETATM41682 H1 HOH B9639 24.821 44.297 -1.290 1.00 0.00 H +HETATM41683 H2 HOH B9639 24.625 45.575 -0.501 1.00 0.00 H +HETATM41684 O HOH B9640 21.498 46.831 -12.485 1.00 0.00 O +HETATM41685 H1 HOH B9640 20.831 46.666 -11.818 1.00 0.00 H +HETATM41686 H2 HOH B9640 22.085 47.471 -12.084 1.00 0.00 H +HETATM41687 O HOH B9641 20.426 51.073 7.350 1.00 0.00 O +HETATM41688 H1 HOH B9641 19.749 51.546 6.866 1.00 0.00 H +HETATM41689 H2 HOH B9641 21.006 51.759 7.683 1.00 0.00 H +HETATM41690 O HOH B9642 22.336 46.820 -9.259 1.00 0.00 O +HETATM41691 H1 HOH B9642 22.825 47.329 -9.906 1.00 0.00 H +HETATM41692 H2 HOH B9642 22.413 45.914 -9.559 1.00 0.00 H +HETATM41693 O HOH B9643 16.136 46.949 7.769 1.00 0.00 O +HETATM41694 H1 HOH B9643 16.976 46.607 7.461 1.00 0.00 H +HETATM41695 H2 HOH B9643 16.257 47.069 8.711 1.00 0.00 H +HETATM41696 O HOH B9644 11.059 48.739 0.201 1.00 0.00 O +HETATM41697 H1 HOH B9644 10.173 48.658 0.553 1.00 0.00 H +HETATM41698 H2 HOH B9644 11.035 49.537 -0.328 1.00 0.00 H +HETATM41699 O HOH B9645 24.749 51.135 0.691 1.00 0.00 O +HETATM41700 H1 HOH B9645 24.359 51.213 -0.180 1.00 0.00 H +HETATM41701 H2 HOH B9645 24.391 51.874 1.182 1.00 0.00 H +HETATM41702 O HOH B9646 29.079 56.428 4.775 1.00 0.00 O +HETATM41703 H1 HOH B9646 28.638 57.060 4.207 1.00 0.00 H +HETATM41704 H2 HOH B9646 28.471 56.294 5.502 1.00 0.00 H +HETATM41705 O HOH B9647 25.457 51.976 -8.305 1.00 0.00 O +HETATM41706 H1 HOH B9647 25.916 52.136 -7.481 1.00 0.00 H +HETATM41707 H2 HOH B9647 25.183 52.844 -8.600 1.00 0.00 H +HETATM41708 O HOH B9648 23.645 46.821 14.074 1.00 0.00 O +HETATM41709 H1 HOH B9648 22.954 46.375 14.563 1.00 0.00 H +HETATM41710 H2 HOH B9648 23.728 46.319 13.263 1.00 0.00 H +HETATM41711 O HOH B9649 31.189 50.946 2.330 1.00 0.00 O +HETATM41712 H1 HOH B9649 30.747 50.411 2.989 1.00 0.00 H +HETATM41713 H2 HOH B9649 30.487 51.456 1.925 1.00 0.00 H +HETATM41714 O HOH B9650 7.324 54.377 -7.491 1.00 0.00 O +HETATM41715 H1 HOH B9650 6.702 54.327 -8.218 1.00 0.00 H +HETATM41716 H2 HOH B9650 7.390 53.478 -7.170 1.00 0.00 H +HETATM41717 O HOH B9651 25.524 47.597 16.089 1.00 0.00 O +HETATM41718 H1 HOH B9651 25.084 47.332 15.281 1.00 0.00 H +HETATM41719 H2 HOH B9651 24.902 47.383 16.783 1.00 0.00 H +HETATM41720 O HOH B9652 29.812 44.244 16.130 1.00 0.00 O +HETATM41721 H1 HOH B9652 29.548 44.836 15.426 1.00 0.00 H +HETATM41722 H2 HOH B9652 29.063 44.232 16.727 1.00 0.00 H +HETATM41723 O HOH B9653 31.950 47.307 10.797 1.00 0.00 O +HETATM41724 H1 HOH B9653 31.930 46.567 11.403 1.00 0.00 H +HETATM41725 H2 HOH B9653 32.733 47.799 11.045 1.00 0.00 H +HETATM41726 O HOH B9654 5.802 51.647 -1.539 1.00 0.00 O +HETATM41727 H1 HOH B9654 6.069 51.419 -0.649 1.00 0.00 H +HETATM41728 H2 HOH B9654 6.528 52.167 -1.882 1.00 0.00 H +HETATM41729 O HOH B9655 22.282 49.383 -6.045 1.00 0.00 O +HETATM41730 H1 HOH B9655 21.914 48.916 -6.796 1.00 0.00 H +HETATM41731 H2 HOH B9655 23.186 49.075 -5.990 1.00 0.00 H +HETATM41732 O HOH B9656 5.659 46.149 -5.856 1.00 0.00 O +HETATM41733 H1 HOH B9656 5.081 45.708 -6.480 1.00 0.00 H +HETATM41734 H2 HOH B9656 6.337 46.551 -6.400 1.00 0.00 H +HETATM41735 O HOH B9657 26.607 51.165 14.959 1.00 0.00 O +HETATM41736 H1 HOH B9657 27.113 50.553 15.493 1.00 0.00 H +HETATM41737 H2 HOH B9657 27.100 51.234 14.141 1.00 0.00 H +HETATM41738 O HOH B9658 14.178 44.213 6.283 1.00 0.00 O +HETATM41739 H1 HOH B9658 14.785 43.910 6.959 1.00 0.00 H +HETATM41740 H2 HOH B9658 13.443 43.601 6.330 1.00 0.00 H +HETATM41741 O HOH B9659 33.302 47.044 15.348 1.00 0.00 O +HETATM41742 H1 HOH B9659 33.821 47.818 15.128 1.00 0.00 H +HETATM41743 H2 HOH B9659 33.142 46.614 14.508 1.00 0.00 H +HETATM41744 O HOH B9660 22.674 49.591 16.950 1.00 0.00 O +HETATM41745 H1 HOH B9660 22.561 50.528 17.105 1.00 0.00 H +HETATM41746 H2 HOH B9660 22.988 49.533 16.047 1.00 0.00 H +HETATM41747 O HOH B9661 30.217 52.618 4.914 1.00 0.00 O +HETATM41748 H1 HOH B9661 30.959 52.106 4.591 1.00 0.00 H +HETATM41749 H2 HOH B9661 30.617 53.333 5.410 1.00 0.00 H +HETATM41750 O HOH B9662 35.660 49.170 -5.798 1.00 0.00 O +HETATM41751 H1 HOH B9662 34.724 49.068 -5.626 1.00 0.00 H +HETATM41752 H2 HOH B9662 35.800 48.725 -6.633 1.00 0.00 H +HETATM41753 O HOH B9663 17.768 47.270 -0.923 1.00 0.00 O +HETATM41754 H1 HOH B9663 18.708 47.245 -1.102 1.00 0.00 H +HETATM41755 H2 HOH B9663 17.595 46.464 -0.437 1.00 0.00 H +HETATM41756 O HOH B9664 27.885 52.176 -1.662 1.00 0.00 O +HETATM41757 H1 HOH B9664 27.380 52.968 -1.846 1.00 0.00 H +HETATM41758 H2 HOH B9664 27.836 51.667 -2.471 1.00 0.00 H +HETATM41759 O HOH B9665 33.622 48.749 5.568 1.00 0.00 O +HETATM41760 H1 HOH B9665 34.513 48.601 5.887 1.00 0.00 H +HETATM41761 H2 HOH B9665 33.070 48.222 6.146 1.00 0.00 H +HETATM41762 O HOH B9666 8.265 48.741 -4.511 1.00 0.00 O +HETATM41763 H1 HOH B9666 8.688 48.943 -3.676 1.00 0.00 H +HETATM41764 H2 HOH B9666 7.399 49.142 -4.444 1.00 0.00 H +HETATM41765 O HOH B9667 7.595 48.066 5.282 1.00 0.00 O +HETATM41766 H1 HOH B9667 8.446 48.470 5.450 1.00 0.00 H +HETATM41767 H2 HOH B9667 7.037 48.376 5.995 1.00 0.00 H +HETATM41768 O HOH B9668 11.515 50.095 -7.781 1.00 0.00 O +HETATM41769 H1 HOH B9668 11.264 50.651 -7.043 1.00 0.00 H +HETATM41770 H2 HOH B9668 11.501 50.680 -8.538 1.00 0.00 H +HETATM41771 O HOH B9669 21.580 55.759 -12.470 1.00 0.00 O +HETATM41772 H1 HOH B9669 20.698 55.421 -12.317 1.00 0.00 H +HETATM41773 H2 HOH B9669 22.019 55.067 -12.965 1.00 0.00 H +HETATM41774 O HOH B9670 27.793 47.582 -4.510 1.00 0.00 O +HETATM41775 H1 HOH B9670 28.707 47.298 -4.542 1.00 0.00 H +HETATM41776 H2 HOH B9670 27.756 48.338 -5.096 1.00 0.00 H +HETATM41777 O HOH B9671 30.015 50.712 -5.907 1.00 0.00 O +HETATM41778 H1 HOH B9671 30.323 51.159 -5.119 1.00 0.00 H +HETATM41779 H2 HOH B9671 30.727 50.820 -6.538 1.00 0.00 H +HETATM41780 O HOH B9672 30.059 48.047 -12.979 1.00 0.00 O +HETATM41781 H1 HOH B9672 30.628 48.647 -13.461 1.00 0.00 H +HETATM41782 H2 HOH B9672 30.578 47.783 -12.219 1.00 0.00 H +HETATM41783 O HOH B9673 26.074 45.539 -7.194 1.00 0.00 O +HETATM41784 H1 HOH B9673 26.318 44.753 -6.706 1.00 0.00 H +HETATM41785 H2 HOH B9673 26.909 45.914 -7.477 1.00 0.00 H +HETATM41786 O HOH B9674 30.957 53.317 -1.564 1.00 0.00 O +HETATM41787 H1 HOH B9674 30.661 54.045 -1.018 1.00 0.00 H +HETATM41788 H2 HOH B9674 31.747 52.997 -1.128 1.00 0.00 H +HETATM41789 O HOH B9675 25.046 54.982 2.948 1.00 0.00 O +HETATM41790 H1 HOH B9675 25.861 54.487 2.861 1.00 0.00 H +HETATM41791 H2 HOH B9675 25.328 55.868 3.176 1.00 0.00 H +HETATM41792 O HOH B9676 33.394 53.413 -9.298 1.00 0.00 O +HETATM41793 H1 HOH B9676 33.367 53.656 -8.373 1.00 0.00 H +HETATM41794 H2 HOH B9676 33.529 54.241 -9.760 1.00 0.00 H +HETATM41795 O HOH B9677 10.797 54.333 3.233 1.00 0.00 O +HETATM41796 H1 HOH B9677 11.469 54.251 3.909 1.00 0.00 H +HETATM41797 H2 HOH B9677 10.048 54.722 3.684 1.00 0.00 H +HETATM41798 O HOH B9678 28.475 54.198 16.141 1.00 0.00 O +HETATM41799 H1 HOH B9678 28.701 55.108 16.336 1.00 0.00 H +HETATM41800 H2 HOH B9678 27.968 54.246 15.331 1.00 0.00 H +HETATM41801 O HOH B9679 33.520 55.774 -11.331 1.00 0.00 O +HETATM41802 H1 HOH B9679 32.691 55.309 -11.450 1.00 0.00 H +HETATM41803 H2 HOH B9679 33.898 55.818 -12.209 1.00 0.00 H +HETATM41804 O HOH B9680 27.049 45.773 0.581 1.00 0.00 O +HETATM41805 H1 HOH B9680 26.373 46.268 0.118 1.00 0.00 H +HETATM41806 H2 HOH B9680 27.667 45.514 -0.103 1.00 0.00 H +HETATM41807 O HOH B9681 10.034 50.684 -12.097 1.00 0.00 O +HETATM41808 H1 HOH B9681 9.328 51.257 -11.798 1.00 0.00 H +HETATM41809 H2 HOH B9681 10.752 50.848 -11.485 1.00 0.00 H +HETATM41810 O HOH B9682 23.577 56.989 -1.849 1.00 0.00 O +HETATM41811 H1 HOH B9682 23.534 56.053 -2.046 1.00 0.00 H +HETATM41812 H2 HOH B9682 24.446 57.112 -1.465 1.00 0.00 H +HETATM41813 O HOH B9683 31.109 51.778 -3.739 1.00 0.00 O +HETATM41814 H1 HOH B9683 30.748 52.326 -3.042 1.00 0.00 H +HETATM41815 H2 HOH B9683 31.908 51.408 -3.364 1.00 0.00 H +HETATM41816 O HOH B9684 29.767 48.785 11.231 1.00 0.00 O +HETATM41817 H1 HOH B9684 29.091 48.244 10.824 1.00 0.00 H +HETATM41818 H2 HOH B9684 30.549 48.233 11.231 1.00 0.00 H +HETATM41819 O HOH B9685 28.477 53.386 6.815 1.00 0.00 O +HETATM41820 H1 HOH B9685 29.189 53.085 6.250 1.00 0.00 H +HETATM41821 H2 HOH B9685 27.735 52.827 6.584 1.00 0.00 H +HETATM41822 O HOH B9686 6.543 52.012 -9.632 1.00 0.00 O +HETATM41823 H1 HOH B9686 6.395 52.674 -10.307 1.00 0.00 H +HETATM41824 H2 HOH B9686 5.873 51.348 -9.796 1.00 0.00 H +HETATM41825 O HOH B9687 31.665 49.584 -0.724 1.00 0.00 O +HETATM41826 H1 HOH B9687 31.981 48.916 -0.115 1.00 0.00 H +HETATM41827 H2 HOH B9687 30.728 49.652 -0.540 1.00 0.00 H +HETATM41828 O HOH B9688 28.649 48.248 -9.640 1.00 0.00 O +HETATM41829 H1 HOH B9688 28.843 49.184 -9.695 1.00 0.00 H +HETATM41830 H2 HOH B9688 29.066 47.964 -8.826 1.00 0.00 H +HETATM41831 O HOH B9689 24.025 41.581 -8.638 1.00 0.00 O +HETATM41832 H1 HOH B9689 23.800 40.846 -8.068 1.00 0.00 H +HETATM41833 H2 HOH B9689 24.981 41.621 -8.611 1.00 0.00 H +HETATM41834 O HOH B9690 33.617 49.027 12.274 1.00 0.00 O +HETATM41835 H1 HOH B9690 34.208 49.078 13.025 1.00 0.00 H +HETATM41836 H2 HOH B9690 33.104 49.834 12.317 1.00 0.00 H +HETATM41837 O HOH B9691 25.538 48.181 -3.079 1.00 0.00 O +HETATM41838 H1 HOH B9691 25.538 49.065 -3.446 1.00 0.00 H +HETATM41839 H2 HOH B9691 26.242 47.729 -3.542 1.00 0.00 H +HETATM41840 O HOH B9692 28.320 51.184 13.007 1.00 0.00 O +HETATM41841 H1 HOH B9692 28.392 50.370 12.508 1.00 0.00 H +HETATM41842 H2 HOH B9692 29.212 51.362 13.306 1.00 0.00 H +HETATM41843 O HOH B9693 6.607 51.598 -6.679 1.00 0.00 O +HETATM41844 H1 HOH B9693 6.434 51.383 -7.596 1.00 0.00 H +HETATM41845 H2 HOH B9693 6.466 50.776 -6.209 1.00 0.00 H +HETATM41846 O HOH B9694 24.173 46.049 -4.199 1.00 0.00 O +HETATM41847 H1 HOH B9694 24.315 46.119 -5.143 1.00 0.00 H +HETATM41848 H2 HOH B9694 24.487 46.881 -3.846 1.00 0.00 H +HETATM41849 O HOH B9695 28.716 45.859 -10.859 1.00 0.00 O +HETATM41850 H1 HOH B9695 28.746 46.777 -10.590 1.00 0.00 H +HETATM41851 H2 HOH B9695 28.205 45.862 -11.668 1.00 0.00 H +HETATM41852 O HOH B9696 28.721 44.395 13.472 1.00 0.00 O +HETATM41853 H1 HOH B9696 29.421 43.967 12.980 1.00 0.00 H +HETATM41854 H2 HOH B9696 28.084 44.655 12.807 1.00 0.00 H +HETATM41855 O HOH B9697 31.691 46.016 -10.272 1.00 0.00 O +HETATM41856 H1 HOH B9697 32.404 46.290 -10.849 1.00 0.00 H +HETATM41857 H2 HOH B9697 31.104 45.515 -10.838 1.00 0.00 H +HETATM41858 O HOH B9698 19.334 40.622 15.649 1.00 0.00 O +HETATM41859 H1 HOH B9698 18.437 40.489 15.954 1.00 0.00 H +HETATM41860 H2 HOH B9698 19.873 40.506 16.432 1.00 0.00 H +HETATM41861 O HOH B9699 25.180 53.269 16.175 1.00 0.00 O +HETATM41862 H1 HOH B9699 25.249 52.747 16.975 1.00 0.00 H +HETATM41863 H2 HOH B9699 25.567 52.718 15.495 1.00 0.00 H +HETATM41864 O HOH B9700 35.033 49.591 -11.929 1.00 0.00 O +HETATM41865 H1 HOH B9700 35.411 49.431 -12.793 1.00 0.00 H +HETATM41866 H2 HOH B9700 34.516 48.806 -11.744 1.00 0.00 H +HETATM41867 O HOH B9701 29.442 56.603 16.569 1.00 0.00 O +HETATM41868 H1 HOH B9701 29.405 57.196 17.319 1.00 0.00 H +HETATM41869 H2 HOH B9701 30.283 56.793 16.153 1.00 0.00 H +HETATM41870 O HOH B9702 8.231 56.199 14.460 1.00 0.00 O +HETATM41871 H1 HOH B9702 7.997 55.856 13.598 1.00 0.00 H +HETATM41872 H2 HOH B9702 9.163 55.999 14.553 1.00 0.00 H +HETATM41873 O HOH B9703 27.048 53.021 11.109 1.00 0.00 O +HETATM41874 H1 HOH B9703 27.249 52.155 11.465 1.00 0.00 H +HETATM41875 H2 HOH B9703 26.907 52.870 10.175 1.00 0.00 H +HETATM41876 O HOH B9704 30.012 56.265 13.375 1.00 0.00 O +HETATM41877 H1 HOH B9704 30.127 57.151 13.033 1.00 0.00 H +HETATM41878 H2 HOH B9704 29.666 56.392 14.259 1.00 0.00 H +HETATM41879 O HOH B9705 34.804 50.192 9.340 1.00 0.00 O +HETATM41880 H1 HOH B9705 33.912 50.402 9.063 1.00 0.00 H +HETATM41881 H2 HOH B9705 34.722 49.976 10.269 1.00 0.00 H +HETATM41882 O HOH B9706 33.144 51.463 5.682 1.00 0.00 O +HETATM41883 O HOH B9706 6.883 46.625 31.018 1.00 0.00 O +HETATM41884 H1 HOH B9706 33.213 50.510 5.622 1.00 0.00 H +HETATM41885 H1 HOH B9706 5.995 46.552 31.365 1.00 0.00 H +HETATM41886 H2 HOH B9706 33.233 51.652 6.616 1.00 0.00 H +HETATM41887 H2 HOH B9706 7.176 47.495 31.288 1.00 0.00 H +HETATM41888 O HOH B9707 33.747 52.890 10.839 1.00 0.00 O +HETATM41889 O HOH B9707 30.957 53.317 28.436 1.00 0.00 O +HETATM41890 H1 HOH B9707 34.390 52.490 11.426 1.00 0.00 H +HETATM41891 H1 HOH B9707 30.661 54.045 28.982 1.00 0.00 H +HETATM41892 H2 HOH B9707 33.081 53.251 11.424 1.00 0.00 H +HETATM41893 H2 HOH B9707 31.747 52.997 28.872 1.00 0.00 H +HETATM41894 O HOH B9708 6.604 53.737 13.651 1.00 0.00 O +HETATM41895 O HOH B9708 30.416 41.929 22.754 1.00 0.00 O +HETATM41896 H1 HOH B9708 6.906 53.824 14.555 1.00 0.00 H +HETATM41897 H1 HOH B9708 29.812 41.186 22.767 1.00 0.00 H +HETATM41898 H2 HOH B9708 7.372 53.429 13.170 1.00 0.00 H +HETATM41899 H2 HOH B9708 31.286 41.530 22.759 1.00 0.00 H +HETATM41900 O HOH B9709 29.741 41.549 14.970 1.00 0.00 O +HETATM41901 O HOH B9709 25.046 54.982 32.948 1.00 0.00 O +HETATM41902 H1 HOH B9709 30.409 41.244 14.356 1.00 0.00 H +HETATM41903 H1 HOH B9709 25.861 54.487 32.861 1.00 0.00 H +HETATM41904 H2 HOH B9709 30.034 42.423 15.228 1.00 0.00 H +HETATM41905 H2 HOH B9709 25.328 55.868 33.176 1.00 0.00 H +HETATM41906 O HOH B9710 27.392 53.175 -10.761 1.00 0.00 O +HETATM41907 O HOH B9710 33.394 53.413 20.702 1.00 0.00 O +HETATM41908 H1 HOH B9710 27.402 53.521 -11.653 1.00 0.00 H +HETATM41909 H1 HOH B9710 33.367 53.656 21.627 1.00 0.00 H +HETATM41910 H2 HOH B9710 26.584 52.664 -10.711 1.00 0.00 H +HETATM41911 H2 HOH B9710 33.529 54.241 20.240 1.00 0.00 H +HETATM41912 O HOH B9711 6.311 44.295 13.435 1.00 0.00 O +HETATM41913 O HOH B9711 10.797 54.333 33.233 1.00 0.00 O +HETATM41914 H1 HOH B9711 6.450 44.149 12.500 1.00 0.00 H +HETATM41915 H1 HOH B9711 11.469 54.251 33.909 1.00 0.00 H +HETATM41916 H2 HOH B9711 6.505 45.223 13.565 1.00 0.00 H +HETATM41917 H2 HOH B9711 10.048 54.722 33.684 1.00 0.00 H +HETATM41918 O HOH B9712 8.545 50.070 9.775 1.00 0.00 O +HETATM41919 O HOH B9712 30.133 43.600 25.192 1.00 0.00 O +HETATM41920 H1 HOH B9712 7.954 50.638 9.280 1.00 0.00 H +HETATM41921 H1 HOH B9712 30.294 42.940 24.518 1.00 0.00 H +HETATM41922 H2 HOH B9712 9.128 50.674 10.235 1.00 0.00 H +HETATM41923 H2 HOH B9712 30.997 43.777 25.566 1.00 0.00 H +HETATM41924 O HOH B9713 32.172 45.393 12.794 1.00 0.00 O +HETATM41925 O HOH B9713 33.520 55.774 18.669 1.00 0.00 O +HETATM41926 H1 HOH B9713 31.449 44.780 12.661 1.00 0.00 H +HETATM41927 H1 HOH B9713 32.691 55.309 18.550 1.00 0.00 H +HETATM41928 H2 HOH B9713 32.951 44.908 12.521 1.00 0.00 H +HETATM41929 H2 HOH B9713 33.898 55.818 17.791 1.00 0.00 H +HETATM41930 O HOH B9714 8.277 46.886 10.185 1.00 0.00 O +HETATM41931 O HOH B9714 27.049 45.773 30.581 1.00 0.00 O +HETATM41932 H1 HOH B9714 8.544 47.698 9.753 1.00 0.00 H +HETATM41933 H1 HOH B9714 26.373 46.268 30.118 1.00 0.00 H +HETATM41934 H2 HOH B9714 7.732 46.438 9.537 1.00 0.00 H +HETATM41935 H2 HOH B9714 27.667 45.514 29.897 1.00 0.00 H +HETATM41936 O HOH B9715 32.637 47.568 7.765 1.00 0.00 O +HETATM41937 O HOH B9715 10.034 50.684 17.903 1.00 0.00 O +HETATM41938 H1 HOH B9715 32.792 47.381 8.691 1.00 0.00 H +HETATM41939 H1 HOH B9715 9.328 51.257 18.202 1.00 0.00 H +HETATM41940 H2 HOH B9715 31.803 47.139 7.571 1.00 0.00 H +HETATM41941 H2 HOH B9715 10.752 50.848 18.515 1.00 0.00 H +HETATM41942 O HOH B9716 10.811 55.059 15.586 1.00 0.00 O +HETATM41943 O HOH B9716 23.577 56.989 28.151 1.00 0.00 O +HETATM41944 H1 HOH B9716 10.878 54.460 14.843 1.00 0.00 H +HETATM41945 H1 HOH B9716 23.534 56.053 27.954 1.00 0.00 H +HETATM41946 H2 HOH B9716 11.719 55.231 15.837 1.00 0.00 H +HETATM41947 H2 HOH B9716 24.446 57.112 28.535 1.00 0.00 H +HETATM41948 O HOH B9717 32.568 50.385 -7.597 1.00 0.00 O +HETATM41949 O HOH B9717 31.109 51.778 26.261 1.00 0.00 O +HETATM41950 H1 HOH B9717 32.925 51.250 -7.399 1.00 0.00 H +HETATM41951 H1 HOH B9717 30.748 52.326 26.958 1.00 0.00 H +HETATM41952 H2 HOH B9717 33.171 50.019 -8.245 1.00 0.00 H +HETATM41953 H2 HOH B9717 31.908 51.408 26.636 1.00 0.00 H +HETATM41954 O HOH B9718 27.815 47.163 10.089 1.00 0.00 O +HETATM41955 O HOH B9718 32.866 44.784 24.916 1.00 0.00 O +HETATM41956 H1 HOH B9718 28.261 47.044 9.251 1.00 0.00 H +HETATM41957 H1 HOH B9718 33.019 45.705 25.129 1.00 0.00 H +HETATM41958 H2 HOH B9718 27.613 46.274 10.382 1.00 0.00 H +HETATM41959 H2 HOH B9718 33.189 44.689 24.020 1.00 0.00 H +HETATM41960 O HOH B9719 31.711 54.790 9.767 1.00 0.00 O +HETATM41961 O HOH B9719 28.887 40.283 31.080 1.00 0.00 O +HETATM41962 H1 HOH B9719 32.458 54.383 9.328 1.00 0.00 H +HETATM41963 H1 HOH B9719 29.332 39.576 30.613 1.00 0.00 H +HETATM41964 H2 HOH B9719 31.796 54.523 10.682 1.00 0.00 H +HETATM41965 H2 HOH B9719 29.577 40.919 31.267 1.00 0.00 H +HETATM41966 O HOH B9720 30.873 54.950 6.094 1.00 0.00 O +HETATM41967 O HOH B9720 6.543 52.012 20.368 1.00 0.00 O +HETATM41968 H1 HOH B9720 30.309 55.154 6.841 1.00 0.00 H +HETATM41969 H1 HOH B9720 6.395 52.674 19.693 1.00 0.00 H +HETATM41970 H2 HOH B9720 30.656 55.615 5.441 1.00 0.00 H +HETATM41971 H2 HOH B9720 5.873 51.348 20.204 1.00 0.00 H +HETATM41972 O HOH B9721 33.517 42.753 -12.356 1.00 0.00 O +HETATM41973 O HOH B9721 21.890 45.477 28.660 1.00 0.00 O +HETATM41974 H1 HOH B9721 32.767 42.180 -12.195 1.00 0.00 H +HETATM41975 H1 HOH B9721 22.784 45.167 28.800 1.00 0.00 H +HETATM41976 H2 HOH B9721 33.199 43.630 -12.145 1.00 0.00 H +HETATM41977 H2 HOH B9721 21.355 44.684 28.681 1.00 0.00 H +HETATM41978 O HOH B9722 23.217 45.759 8.720 1.00 0.00 O +HETATM41979 O HOH B9722 30.889 42.336 32.005 1.00 0.00 O +HETATM41980 H1 HOH B9722 23.555 44.865 8.770 1.00 0.00 H +HETATM41981 H1 HOH B9722 31.788 42.012 32.069 1.00 0.00 H +HETATM41982 H2 HOH B9722 23.868 46.234 8.203 1.00 0.00 H +HETATM41983 H2 HOH B9722 30.741 42.449 31.066 1.00 0.00 H +HETATM41984 O HOH B9723 34.846 51.524 13.136 1.00 0.00 O +HETATM41985 O HOH B9723 31.665 49.584 29.276 1.00 0.00 O +HETATM41986 H1 HOH B9723 35.014 50.968 13.897 1.00 0.00 H +HETATM41987 H1 HOH B9723 31.981 48.916 29.885 1.00 0.00 H +HETATM41988 H2 HOH B9723 35.204 52.378 13.379 1.00 0.00 H +HETATM41989 H2 HOH B9723 30.728 49.652 29.460 1.00 0.00 H +HETATM41990 O HOH B9724 25.696 46.416 7.532 1.00 0.00 O +HETATM41991 O HOH B9724 28.649 48.248 20.360 1.00 0.00 O +HETATM41992 H1 HOH B9724 26.039 45.554 7.297 1.00 0.00 H +HETATM41993 H1 HOH B9724 28.843 49.184 20.305 1.00 0.00 H +HETATM41994 H2 HOH B9724 26.475 46.951 7.684 1.00 0.00 H +HETATM41995 H2 HOH B9724 29.066 47.964 21.174 1.00 0.00 H +HETATM41996 O HOH B9725 31.770 52.212 14.482 1.00 0.00 O +HETATM41997 O HOH B9725 24.025 41.581 21.362 1.00 0.00 O +HETATM41998 H1 HOH B9725 31.061 52.047 15.103 1.00 0.00 H +HETATM41999 H1 HOH B9725 23.800 40.846 21.932 1.00 0.00 H +HETATM42000 H2 HOH B9725 32.531 52.402 15.030 1.00 0.00 H +HETATM42001 H2 HOH B9725 24.981 41.621 21.389 1.00 0.00 H +HETATM42002 O HOH B9726 23.508 47.439 10.977 1.00 0.00 O +HETATM42003 O HOH B9726 25.538 48.181 26.921 1.00 0.00 O +HETATM42004 H1 HOH B9726 23.386 46.490 10.947 1.00 0.00 H +HETATM42005 H1 HOH B9726 25.538 49.065 26.554 1.00 0.00 H +HETATM42006 H2 HOH B9726 22.644 47.785 11.203 1.00 0.00 H +HETATM42007 H2 HOH B9726 26.242 47.729 26.458 1.00 0.00 H +HETATM42008 O HOH B9727 27.192 55.497 12.275 1.00 0.00 O +HETATM42009 O HOH B9727 6.607 51.598 23.321 1.00 0.00 O +HETATM42010 H1 HOH B9727 27.870 55.317 12.926 1.00 0.00 H +HETATM42011 H1 HOH B9727 6.434 51.383 22.404 1.00 0.00 H +HETATM42012 H2 HOH B9727 27.015 54.647 11.871 1.00 0.00 H +HETATM42013 H2 HOH B9727 6.466 50.776 23.791 1.00 0.00 H +HETATM42014 O HOH B9728 35.478 42.408 15.563 1.00 0.00 O +HETATM42015 O HOH B9728 24.173 46.049 25.801 1.00 0.00 O +HETATM42016 H1 HOH B9728 34.940 42.738 16.282 1.00 0.00 H +HETATM42017 H1 HOH B9728 24.315 46.119 24.857 1.00 0.00 H +HETATM42018 H2 HOH B9728 35.348 43.040 14.856 1.00 0.00 H +HETATM42019 H2 HOH B9728 24.487 46.881 26.154 1.00 0.00 H +HETATM42020 O HOH B9729 8.145 43.605 15.849 1.00 0.00 O +HETATM42021 O HOH B9729 23.211 41.931 28.554 1.00 0.00 O +HETATM42022 H1 HOH B9729 7.968 44.544 15.892 1.00 0.00 H +HETATM42023 H1 HOH B9729 23.164 41.739 29.491 1.00 0.00 H +HETATM42024 H2 HOH B9729 7.633 43.297 15.101 1.00 0.00 H +HETATM42025 H2 HOH B9729 23.070 41.086 28.129 1.00 0.00 H +HETATM42026 O HOH B9730 15.518 51.620 4.034 1.00 0.00 O +HETATM42027 O HOH B9730 28.716 45.859 19.141 1.00 0.00 O +HETATM42028 H1 HOH B9730 15.829 51.038 4.727 1.00 0.00 H +HETATM42029 H1 HOH B9730 28.746 46.777 19.410 1.00 0.00 H +HETATM42030 H2 HOH B9730 15.751 51.170 3.221 1.00 0.00 H +HETATM42031 H2 HOH B9730 28.205 45.862 18.332 1.00 0.00 H +HETATM42032 O HOH B9731 7.882 55.776 11.567 1.00 0.00 O +HETATM42033 O HOH B9731 35.628 43.126 25.590 1.00 0.00 O +HETATM42034 H1 HOH B9731 7.121 55.283 11.262 1.00 0.00 H +HETATM42035 H1 HOH B9731 34.916 42.501 25.727 1.00 0.00 H +HETATM42036 H2 HOH B9731 8.635 55.266 11.268 1.00 0.00 H +HETATM42037 H2 HOH B9731 35.252 43.974 25.824 1.00 0.00 H +HETATM42038 O HOH B9732 25.764 56.034 15.833 1.00 0.00 O +HETATM42039 O HOH B9732 13.551 40.743 23.916 1.00 0.00 O +HETATM42040 H1 HOH B9732 25.550 55.119 15.654 1.00 0.00 H +HETATM42041 H1 HOH B9732 14.014 41.218 24.606 1.00 0.00 H +HETATM42042 H2 HOH B9732 26.205 56.016 16.683 1.00 0.00 H +HETATM42043 H2 HOH B9732 13.240 41.426 23.322 1.00 0.00 H +HETATM42044 O HOH B9733 25.631 49.018 10.264 1.00 0.00 O +HETATM42045 O HOH B9733 31.691 46.016 19.728 1.00 0.00 O +HETATM42046 H1 HOH B9733 26.429 48.490 10.311 1.00 0.00 H +HETATM42047 H1 HOH B9733 32.404 46.290 19.151 1.00 0.00 H +HETATM42048 H2 HOH B9733 24.932 48.419 10.528 1.00 0.00 H +HETATM42049 H2 HOH B9733 31.104 45.515 19.162 1.00 0.00 H +HETATM42050 O HOH B9734 29.234 52.535 1.048 1.00 0.00 O +HETATM42051 O HOH B9734 35.033 49.591 18.071 1.00 0.00 O +HETATM42052 H1 HOH B9734 28.935 52.442 0.144 1.00 0.00 H +HETATM42053 H1 HOH B9734 35.411 49.431 17.207 1.00 0.00 H +HETATM42054 H2 HOH B9734 29.494 53.453 1.122 1.00 0.00 H +HETATM42055 H2 HOH B9734 34.516 48.806 18.256 1.00 0.00 H +HETATM42056 O HOH B9735 28.725 46.908 7.587 1.00 0.00 O +HETATM42057 O HOH B9735 27.392 53.175 19.239 1.00 0.00 O +HETATM42058 H1 HOH B9735 29.200 47.604 7.133 1.00 0.00 H +HETATM42059 H1 HOH B9735 27.402 53.521 18.347 1.00 0.00 H +HETATM42060 H2 HOH B9735 29.211 46.110 7.377 1.00 0.00 H +HETATM42061 H2 HOH B9735 26.584 52.664 19.289 1.00 0.00 H +HETATM42062 O HOH B9736 5.749 46.988 11.891 1.00 0.00 O +HETATM42063 O HOH B9736 32.568 50.385 22.403 1.00 0.00 O +HETATM42064 H1 HOH B9736 6.629 47.122 11.537 1.00 0.00 H +HETATM42065 H1 HOH B9736 32.925 51.250 22.601 1.00 0.00 H +HETATM42066 H2 HOH B9736 5.306 47.826 11.756 1.00 0.00 H +HETATM42067 H2 HOH B9736 33.171 50.019 21.755 1.00 0.00 H +HETATM42068 O HOH B9737 10.906 51.370 -5.597 1.00 0.00 O +HETATM42069 O HOH B9737 7.342 44.562 21.082 1.00 0.00 O +HETATM42070 H1 HOH B9737 10.473 50.737 -5.023 1.00 0.00 H +HETATM42071 H1 HOH B9737 7.021 44.145 20.282 1.00 0.00 H +HETATM42072 H2 HOH B9737 11.203 52.063 -5.008 1.00 0.00 H +HETATM42073 H2 HOH B9737 6.714 44.303 21.756 1.00 0.00 H +HETATM42074 O HOH B9738 11.680 45.853 -0.155 1.00 0.00 O +HETATM42075 O HOH B9738 33.517 42.753 17.644 1.00 0.00 O +HETATM42076 H1 HOH B9738 12.390 45.740 -0.787 1.00 0.00 H +HETATM42077 H1 HOH B9738 32.767 42.180 17.805 1.00 0.00 H +HETATM42078 H2 HOH B9738 11.608 46.800 -0.041 1.00 0.00 H +HETATM42079 H2 HOH B9738 33.199 43.630 17.855 1.00 0.00 H +HETATM42080 O HOH B9739 31.506 54.033 12.237 1.00 0.00 O +HETATM42081 O HOH B9739 35.042 42.980 32.927 1.00 0.00 O +HETATM42082 H1 HOH B9739 31.548 53.411 12.964 1.00 0.00 H +HETATM42083 H1 HOH B9739 34.865 42.199 33.452 1.00 0.00 H +HETATM42084 H2 HOH B9739 30.982 54.759 12.574 1.00 0.00 H +HETATM42085 H2 HOH B9739 34.535 43.673 33.351 1.00 0.00 H +HETATM42086 O HOH B9740 6.137 49.580 0.753 1.00 0.00 O +HETATM42087 O HOH B9740 29.629 44.521 21.926 1.00 0.00 O +HETATM42088 H1 HOH B9740 5.455 49.595 1.425 1.00 0.00 H +HETATM42089 H1 HOH B9740 29.513 44.337 20.994 1.00 0.00 H +HETATM42090 H2 HOH B9740 5.853 48.903 0.138 1.00 0.00 H +HETATM42091 H2 HOH B9740 29.876 43.679 22.308 1.00 0.00 H +HETATM42092 O HOH B9741 27.635 53.761 2.973 1.00 0.00 O +HETATM42093 O HOH B9741 29.234 52.535 31.048 1.00 0.00 O +HETATM42094 H1 HOH B9741 28.276 53.193 2.545 1.00 0.00 H +HETATM42095 H1 HOH B9741 28.935 52.442 30.144 1.00 0.00 H +HETATM42096 H2 HOH B9741 28.118 54.165 3.694 1.00 0.00 H +HETATM42097 H2 HOH B9741 29.494 53.453 31.122 1.00 0.00 H +HETATM42098 O HOH B9742 8.765 55.723 4.297 1.00 0.00 O +HETATM42099 O HOH B9742 26.911 44.027 27.092 1.00 0.00 O +HETATM42100 H1 HOH B9742 8.916 56.550 4.754 1.00 0.00 H +HETATM42101 H1 HOH B9742 27.799 44.245 27.375 1.00 0.00 H +HETATM42102 H2 HOH B9742 7.952 55.862 3.811 1.00 0.00 H +HETATM42103 H2 HOH B9742 26.585 44.831 26.686 1.00 0.00 H +HETATM42104 O HOH B9743 5.502 49.042 14.305 1.00 0.00 O +HETATM42105 O HOH B9743 10.906 51.370 24.403 1.00 0.00 O +HETATM42106 H1 HOH B9743 6.068 49.311 13.581 1.00 0.00 H +HETATM42107 H1 HOH B9743 10.473 50.737 24.977 1.00 0.00 H +HETATM42108 H2 HOH B9743 6.081 48.563 14.898 1.00 0.00 H +HETATM42109 H2 HOH B9743 11.203 52.063 24.992 1.00 0.00 H +HETATM42110 O HOH B9744 19.370 46.267 2.494 1.00 0.00 O +HETATM42111 O HOH B9744 11.680 45.853 29.845 1.00 0.00 O +HETATM42112 H1 HOH B9744 19.873 46.662 1.782 1.00 0.00 H +HETATM42113 H1 HOH B9744 12.390 45.740 29.213 1.00 0.00 H +HETATM42114 H2 HOH B9744 19.056 47.012 3.007 1.00 0.00 H +HETATM42115 H2 HOH B9744 11.608 46.800 29.959 1.00 0.00 H +HETATM42116 O HOH B9745 33.816 52.331 16.204 1.00 0.00 O +HETATM42117 O HOH B9745 6.137 49.580 30.753 1.00 0.00 O +HETATM42118 H1 HOH B9745 34.666 52.770 16.200 1.00 0.00 H +HETATM42119 H1 HOH B9745 5.455 49.595 31.425 1.00 0.00 H +HETATM42120 H2 HOH B9745 33.833 51.782 16.988 1.00 0.00 H +HETATM42121 H2 HOH B9745 5.853 48.903 30.138 1.00 0.00 H +HETATM42122 O HOH B9746 9.542 54.130 6.951 1.00 0.00 O +HETATM42123 O HOH B9746 27.635 53.761 32.973 1.00 0.00 O +HETATM42124 H1 HOH B9746 8.952 54.860 7.136 1.00 0.00 H +HETATM42125 H1 HOH B9746 28.276 53.193 32.545 1.00 0.00 H +HETATM42126 H2 HOH B9746 9.498 54.021 6.001 1.00 0.00 H +HETATM42127 H2 HOH B9746 28.118 54.165 33.694 1.00 0.00 H +HETATM42128 O HOH B9747 24.981 48.909 6.820 1.00 0.00 O +HETATM42129 O HOH B9747 8.765 55.723 34.297 1.00 0.00 O +HETATM42130 H1 HOH B9747 24.598 49.712 7.173 1.00 0.00 H +HETATM42131 H1 HOH B9747 8.916 56.550 34.754 1.00 0.00 H +HETATM42132 H2 HOH B9747 24.740 48.230 7.451 1.00 0.00 H +HETATM42133 H2 HOH B9747 7.952 55.862 33.811 1.00 0.00 H +HETATM42134 O HOH B9748 11.089 54.131 12.992 1.00 0.00 O +HETATM42135 O HOH B9748 19.370 46.267 32.494 1.00 0.00 O +HETATM42136 H1 HOH B9748 10.479 53.496 12.615 1.00 0.00 H +HETATM42137 H1 HOH B9748 19.873 46.662 31.782 1.00 0.00 H +HETATM42138 H2 HOH B9748 11.896 53.636 13.129 1.00 0.00 H +HETATM42139 H2 HOH B9748 19.056 47.012 33.007 1.00 0.00 H +HETATM42140 O HOH B9749 6.279 53.938 10.380 1.00 0.00 O +HETATM42141 O HOH B9749 22.844 42.056 31.118 1.00 0.00 O +HETATM42142 H1 HOH B9749 5.340 53.762 10.436 1.00 0.00 H +HETATM42143 H1 HOH B9749 23.085 41.498 31.858 1.00 0.00 H +HETATM42144 H2 HOH B9749 6.609 53.285 9.763 1.00 0.00 H +HETATM42145 H2 HOH B9749 22.624 42.899 31.515 1.00 0.00 H +HETATM42146 O HOH B9750 7.682 52.319 8.527 1.00 0.00 O +HETATM42147 O HOH B9750 33.102 48.110 24.232 1.00 0.00 O +HETATM42148 H1 HOH B9750 8.406 52.863 8.218 1.00 0.00 H +HETATM42149 H1 HOH B9750 32.707 48.870 23.804 1.00 0.00 H +HETATM42150 H2 HOH B9750 6.947 52.553 7.961 1.00 0.00 H +HETATM42151 H2 HOH B9750 33.081 47.423 23.566 1.00 0.00 H +HETATM42152 O HOH B9751 10.267 48.020 -12.784 1.00 0.00 O +HETATM42153 O HOH B9751 10.267 48.020 17.216 1.00 0.00 O +HETATM42154 H1 HOH B9751 10.178 48.956 -12.605 1.00 0.00 H +HETATM42155 H1 HOH B9751 10.178 48.956 17.395 1.00 0.00 H +HETATM42156 H2 HOH B9751 11.208 47.854 -12.729 1.00 0.00 H +HETATM42157 H2 HOH B9751 11.208 47.854 17.271 1.00 0.00 H +HETATM42158 O HOH B9752 19.996 48.409 7.346 1.00 0.00 O +HETATM42159 O HOH B9752 9.207 45.108 31.578 1.00 0.00 O +HETATM42160 H1 HOH B9752 20.055 49.361 7.423 1.00 0.00 H +HETATM42161 H1 HOH B9752 9.915 45.561 31.119 1.00 0.00 H +HETATM42162 H2 HOH B9752 20.026 48.242 6.404 1.00 0.00 H +HETATM42163 H2 HOH B9752 8.475 45.725 31.559 1.00 0.00 H +HETATM42164 O HOH B9753 25.268 56.877 8.521 1.00 0.00 O +HETATM42165 O HOH B9753 7.338 44.373 34.217 1.00 0.00 O +HETATM42166 H1 HOH B9753 25.903 57.072 9.210 1.00 0.00 H +HETATM42167 H1 HOH B9753 6.896 43.927 33.494 1.00 0.00 H +HETATM42168 H2 HOH B9753 25.035 57.732 8.159 1.00 0.00 H +HETATM42169 H2 HOH B9753 6.709 45.031 34.513 1.00 0.00 H +HETATM42170 O HOH B9754 32.763 52.196 8.287 1.00 0.00 O +HETATM42171 O HOH B9754 9.414 42.953 22.396 1.00 0.00 O +HETATM42172 H1 HOH B9754 31.982 51.709 8.550 1.00 0.00 H +HETATM42173 H1 HOH B9754 10.368 43.030 22.429 1.00 0.00 H +HETATM42174 H2 HOH B9754 33.333 52.170 9.055 1.00 0.00 H +HETATM42175 H2 HOH B9754 9.131 43.698 21.866 1.00 0.00 H +HETATM42176 O HOH B9755 27.938 50.170 8.619 1.00 0.00 O +HETATM42177 O HOH B9755 29.948 55.132 30.288 1.00 0.00 O +HETATM42178 H1 HOH B9755 27.349 50.920 8.529 1.00 0.00 H +HETATM42179 H1 HOH B9755 29.366 55.861 30.075 1.00 0.00 H +HETATM42180 H2 HOH B9755 27.391 49.480 8.996 1.00 0.00 H +HETATM42181 H2 HOH B9755 30.510 55.470 30.986 1.00 0.00 H +HETATM42182 O HOH B9756 29.948 55.132 0.288 1.00 0.00 O +HETATM42183 O HOH B9756 28.175 55.391 21.143 1.00 0.00 O +HETATM42184 H1 HOH B9756 29.366 55.861 0.075 1.00 0.00 H +HETATM42185 H1 HOH B9756 27.517 55.902 20.671 1.00 0.00 H +HETATM42186 H2 HOH B9756 30.510 55.470 0.986 1.00 0.00 H +HETATM42187 H2 HOH B9756 28.118 54.515 20.762 1.00 0.00 H +HETATM42188 O HOH B9757 28.175 55.391 -8.857 1.00 0.00 O +HETATM42189 O HOH B9757 21.865 42.407 23.891 1.00 0.00 O +HETATM42190 H1 HOH B9757 27.517 55.902 -9.329 1.00 0.00 H +HETATM42191 H1 HOH B9757 22.126 41.531 23.608 1.00 0.00 H +HETATM42192 H2 HOH B9757 28.118 54.515 -9.238 1.00 0.00 H +HETATM42193 H2 HOH B9757 22.685 42.834 24.137 1.00 0.00 H +HETATM42194 O HOH B9758 26.742 41.925 -8.406 1.00 0.00 O +HETATM42195 O HOH B9758 23.483 43.463 25.678 1.00 0.00 O +HETATM42196 H1 HOH B9758 26.739 42.474 -7.621 1.00 0.00 H +HETATM42197 H1 HOH B9758 23.650 44.393 25.834 1.00 0.00 H +HETATM42198 H2 HOH B9758 27.189 42.454 -9.067 1.00 0.00 H +HETATM42199 H2 HOH B9758 23.323 43.098 26.548 1.00 0.00 H +HETATM42200 O HOH B9759 27.636 49.954 3.075 1.00 0.00 O +HETATM42201 O HOH B9759 26.742 41.925 21.594 1.00 0.00 O +HETATM42202 H1 HOH B9759 27.611 50.133 2.134 1.00 0.00 H +HETATM42203 H1 HOH B9759 26.739 42.474 22.379 1.00 0.00 H +HETATM42204 H2 HOH B9759 28.516 49.609 3.230 1.00 0.00 H +HETATM42205 H2 HOH B9759 27.189 42.454 20.933 1.00 0.00 H +HETATM42206 O HOH B9760 30.951 56.334 -9.415 1.00 0.00 O +HETATM42207 O HOH B9760 27.636 49.954 33.075 1.00 0.00 O +HETATM42208 H1 HOH B9760 31.058 55.678 -10.104 1.00 0.00 H +HETATM42209 H1 HOH B9760 27.611 50.133 32.134 1.00 0.00 H +HETATM42210 H2 HOH B9760 30.117 56.112 -9.000 1.00 0.00 H +HETATM42211 H2 HOH B9760 28.516 49.609 33.230 1.00 0.00 H +HETATM42212 O HOH B9761 33.700 54.857 0.980 1.00 0.00 O +HETATM42213 O HOH B9761 30.857 43.061 29.265 1.00 0.00 O +HETATM42214 H1 HOH B9761 33.956 53.968 0.736 1.00 0.00 H +HETATM42215 H1 HOH B9761 30.484 42.454 28.626 1.00 0.00 H +HETATM42216 H2 HOH B9761 34.334 55.420 0.534 1.00 0.00 H +HETATM42217 H2 HOH B9761 31.713 43.293 28.905 1.00 0.00 H +HETATM42218 O HOH B9762 34.626 55.064 4.239 1.00 0.00 O +HETATM42219 O HOH B9762 30.951 56.334 20.585 1.00 0.00 O +HETATM42220 H1 HOH B9762 34.296 54.858 5.113 1.00 0.00 H +HETATM42221 H1 HOH B9762 31.058 55.678 19.896 1.00 0.00 H +HETATM42222 H2 HOH B9762 34.186 54.439 3.663 1.00 0.00 H +HETATM42223 H2 HOH B9762 30.117 56.112 21.000 1.00 0.00 H +HETATM42224 O HOH B9763 33.466 56.292 -8.184 1.00 0.00 O +HETATM42225 O HOH B9763 33.700 54.857 30.980 1.00 0.00 O +HETATM42226 H1 HOH B9763 32.793 56.259 -8.864 1.00 0.00 H +HETATM42227 H1 HOH B9763 33.956 53.968 30.736 1.00 0.00 H +HETATM42228 H2 HOH B9763 33.855 57.163 -8.273 1.00 0.00 H +HETATM42229 H2 HOH B9763 34.334 55.420 30.534 1.00 0.00 H +HETATM42230 O HOH B9764 23.790 51.262 4.986 1.00 0.00 O +HETATM42231 O HOH B9764 34.626 55.064 34.239 1.00 0.00 O +HETATM42232 H1 HOH B9764 23.741 51.503 5.911 1.00 0.00 H +HETATM42233 H1 HOH B9764 34.296 54.858 35.113 1.00 0.00 H +HETATM42234 H2 HOH B9764 24.656 51.559 4.707 1.00 0.00 H +HETATM42235 H2 HOH B9764 34.186 54.439 33.663 1.00 0.00 H +HETATM42236 O HOH B9765 17.423 43.995 2.321 1.00 0.00 O +HETATM42237 O HOH B9765 31.144 41.955 19.129 1.00 0.00 O +HETATM42238 H1 HOH B9765 16.686 44.201 2.897 1.00 0.00 H +HETATM42239 H1 HOH B9765 30.325 42.448 19.084 1.00 0.00 H +HETATM42240 H2 HOH B9765 18.125 44.576 2.613 1.00 0.00 H +HETATM42241 H2 HOH B9765 30.907 41.133 19.558 1.00 0.00 H +HETATM42242 O HOH B9766 6.511 55.707 7.851 1.00 0.00 O +HETATM42243 O HOH B9766 33.466 56.292 21.816 1.00 0.00 O +HETATM42244 H1 HOH B9766 6.648 55.461 8.766 1.00 0.00 H +HETATM42245 H1 HOH B9766 32.793 56.259 21.136 1.00 0.00 H +HETATM42246 H2 HOH B9766 5.671 55.310 7.619 1.00 0.00 H +HETATM42247 H2 HOH B9766 33.855 57.163 21.727 1.00 0.00 H +HETATM42248 O HOH B9767 21.675 44.378 2.626 1.00 0.00 O +HETATM42249 O HOH B9767 17.423 43.995 32.321 1.00 0.00 O +HETATM42250 H1 HOH B9767 21.709 44.324 3.581 1.00 0.00 H +HETATM42251 H1 HOH B9767 16.686 44.201 32.897 1.00 0.00 H +HETATM42252 H2 HOH B9767 21.081 45.108 2.449 1.00 0.00 H +HETATM42253 H2 HOH B9767 18.125 44.576 32.613 1.00 0.00 H +HETATM42254 O HOH B9768 17.898 56.239 15.631 1.00 0.00 O +HETATM42255 O HOH B9768 21.675 44.378 32.626 1.00 0.00 O +HETATM42256 H1 HOH B9768 18.579 56.911 15.661 1.00 0.00 H +HETATM42257 H1 HOH B9768 21.709 44.324 33.581 1.00 0.00 H +HETATM42258 H2 HOH B9768 18.082 55.746 14.831 1.00 0.00 H +HETATM42259 H2 HOH B9768 21.081 45.108 32.449 1.00 0.00 H +HETATM42260 O HOH B9769 35.133 49.423 -9.206 1.00 0.00 O +HETATM42261 O HOH B9769 32.985 40.994 23.122 1.00 0.00 O +HETATM42262 H1 HOH B9769 34.865 49.255 -10.109 1.00 0.00 H +HETATM42263 H1 HOH B9769 33.259 41.477 22.342 1.00 0.00 H +HETATM42264 H2 HOH B9769 35.967 48.963 -9.113 1.00 0.00 H +HETATM42265 H2 HOH B9769 33.642 40.305 23.221 1.00 0.00 H +HETATM42266 O HOH B9770 23.431 41.312 -11.130 1.00 0.00 O +HETATM42267 O HOH B9770 35.133 49.423 20.794 1.00 0.00 O +HETATM42268 H1 HOH B9770 23.446 41.122 -10.192 1.00 0.00 H +HETATM42269 H1 HOH B9770 34.865 49.255 19.891 1.00 0.00 H +HETATM42270 H2 HOH B9770 23.624 40.472 -11.548 1.00 0.00 H +HETATM42271 H2 HOH B9770 35.967 48.963 20.887 1.00 0.00 H +HETATM42272 O HOH B9771 13.474 44.468 15.686 1.00 0.00 O +HETATM42273 O HOH B9771 5.757 40.093 22.999 1.00 0.00 O +HETATM42274 H1 HOH B9771 13.849 44.553 16.562 1.00 0.00 H +HETATM42275 H1 HOH B9771 5.762 40.021 22.044 1.00 0.00 H +HETATM42276 H2 HOH B9771 12.991 43.642 15.710 1.00 0.00 H +HETATM42277 H2 HOH B9771 6.302 39.365 23.297 1.00 0.00 H +HETATM42278 O HOH B9772 32.029 49.943 16.525 1.00 0.00 O +HETATM42279 O HOH B9772 23.431 41.312 18.870 1.00 0.00 O +HETATM42280 H1 HOH B9772 32.009 50.494 17.307 1.00 0.00 H +HETATM42281 H1 HOH B9772 23.446 41.122 19.808 1.00 0.00 H +HETATM42282 H2 HOH B9772 31.881 50.551 15.800 1.00 0.00 H +HETATM42283 H2 HOH B9772 23.624 40.472 18.452 1.00 0.00 H +HETATM42284 O HOH B9773 32.256 44.983 17.011 1.00 0.00 O +HETATM42285 O HOH B9773 9.424 42.454 18.391 1.00 0.00 O +HETATM42286 H1 HOH B9773 31.432 44.586 16.729 1.00 0.00 H +HETATM42287 H1 HOH B9773 8.787 42.912 17.842 1.00 0.00 H +HETATM42288 H2 HOH B9773 32.251 45.853 16.612 1.00 0.00 H +HETATM42289 H2 HOH B9773 8.897 41.868 18.933 1.00 0.00 H +HETATM42290 O HOH B9774 33.695 54.823 7.046 1.00 0.00 O +HETATM42291 O HOH B9774 27.944 40.417 16.875 1.00 0.00 O +HETATM42292 H1 HOH B9774 33.702 55.758 6.838 1.00 0.00 H +HETATM42293 H1 HOH B9774 28.477 40.140 17.620 1.00 0.00 H +HETATM42294 H2 HOH B9774 32.817 54.660 7.389 1.00 0.00 H +HETATM42295 H2 HOH B9774 28.580 40.631 16.192 1.00 0.00 H +HETATM42296 O HOH B9775 29.726 52.070 16.240 1.00 0.00 O +HETATM42297 O HOH B9775 6.497 46.031 17.760 1.00 0.00 O +HETATM42298 H1 HOH B9775 29.333 52.943 16.232 1.00 0.00 H +HETATM42299 H1 HOH B9775 6.826 46.485 16.984 1.00 0.00 H +HETATM42300 H2 HOH B9775 28.989 51.477 16.390 1.00 0.00 H +HETATM42301 H2 HOH B9775 7.241 46.012 18.361 1.00 0.00 H +HETATM42302 O HOH B9776 26.366 43.716 7.102 1.00 0.00 O +HETATM42303 O HOH B9776 39.749 -6.511 -29.384 1.00 0.00 O +HETATM42304 H1 HOH B9776 26.491 43.766 6.155 1.00 0.00 H +HETATM42305 H1 HOH B9776 39.649 -5.762 -28.797 1.00 0.00 H +HETATM42306 H2 HOH B9776 27.237 43.867 7.468 1.00 0.00 H +HETATM42307 H2 HOH B9776 40.294 -7.128 -28.896 1.00 0.00 H +HETATM42308 O HOH B9777 22.464 41.024 13.945 1.00 0.00 O +HETATM42309 O HOH B9777 42.592 7.088 -39.012 1.00 0.00 O +HETATM42310 H1 HOH B9777 23.104 40.409 14.305 1.00 0.00 H +HETATM42311 H1 HOH B9777 41.887 6.531 -38.682 1.00 0.00 H +HETATM42312 H2 HOH B9777 22.751 41.881 14.260 1.00 0.00 H +HETATM42313 H2 HOH B9777 42.617 7.827 -38.404 1.00 0.00 H +HETATM42314 O HOH B9778 30.050 49.230 6.971 1.00 0.00 O +HETATM42315 O HOH B9778 42.339 -1.476 -21.675 1.00 0.00 O +HETATM42316 H1 HOH B9778 30.881 49.445 7.395 1.00 0.00 H +HETATM42317 H1 HOH B9778 42.012 -0.821 -21.057 1.00 0.00 H +HETATM42318 H2 HOH B9778 29.382 49.571 7.566 1.00 0.00 H +HETATM42319 H2 HOH B9778 43.281 -1.313 -21.720 1.00 0.00 H +HETATM42320 O HOH B9779 34.434 55.940 15.894 1.00 0.00 O +HETATM42321 O HOH B9779 47.513 -8.218 -31.064 1.00 0.00 O +HETATM42322 H1 HOH B9779 35.043 56.669 15.779 1.00 0.00 H +HETATM42323 H1 HOH B9779 46.918 -8.941 -30.865 1.00 0.00 H +HETATM42324 H2 HOH B9779 34.995 55.169 15.977 1.00 0.00 H +HETATM42325 H2 HOH B9779 48.385 -8.610 -31.036 1.00 0.00 H +HETATM42326 O HOH B9780 34.986 46.280 8.597 1.00 0.00 O +HETATM42327 O HOH B9780 41.507 -13.217 -34.444 1.00 0.00 O +HETATM42328 H1 HOH B9780 34.597 45.985 7.774 1.00 0.00 H +HETATM42329 H1 HOH B9780 41.042 -14.014 -34.697 1.00 0.00 H +HETATM42330 H2 HOH B9780 34.654 45.667 9.253 1.00 0.00 H +HETATM42331 H2 HOH B9780 41.531 -12.690 -35.243 1.00 0.00 H +HETATM42332 O HOH B9781 9.749 53.489 30.616 1.00 0.00 O +HETATM42333 O HOH B9781 50.733 -2.358 -27.540 1.00 0.00 O +HETATM42334 H1 HOH B9781 9.649 54.238 31.203 1.00 0.00 H +HETATM42335 H1 HOH B9781 49.922 -2.540 -28.015 1.00 0.00 H +HETATM42336 H2 HOH B9781 10.294 52.872 31.104 1.00 0.00 H +HETATM42337 H2 HOH B9781 51.418 -2.414 -28.207 1.00 0.00 H +HETATM42338 O HOH B9782 25.030 56.818 20.317 1.00 0.00 O +HETATM42339 O HOH B9782 36.264 -6.113 -34.609 1.00 0.00 O +HETATM42340 H1 HOH B9782 24.935 55.940 20.687 1.00 0.00 H +HETATM42341 H1 HOH B9782 35.441 -5.793 -34.981 1.00 0.00 H +HETATM42342 H2 HOH B9782 24.265 56.923 19.752 1.00 0.00 H +HETATM42343 H2 HOH B9782 36.537 -6.814 -35.200 1.00 0.00 H +HETATM42344 O HOH B9783 17.513 51.782 28.936 1.00 0.00 O +HETATM42345 O HOH B9783 44.692 -11.504 -25.319 1.00 0.00 O +HETATM42346 H1 HOH B9783 16.918 51.059 29.135 1.00 0.00 H +HETATM42347 H1 HOH B9783 44.086 -11.937 -24.717 1.00 0.00 H +HETATM42348 H2 HOH B9783 18.385 51.390 28.964 1.00 0.00 H +HETATM42349 H2 HOH B9783 45.022 -12.210 -25.875 1.00 0.00 H +HETATM42350 O HOH B9784 11.507 46.783 25.556 1.00 0.00 O +HETATM42351 O HOH B9784 46.854 -8.838 -37.441 1.00 0.00 O +HETATM42352 H1 HOH B9784 11.042 45.986 25.303 1.00 0.00 H +HETATM42353 H1 HOH B9784 46.270 -8.388 -36.831 1.00 0.00 H +HETATM42354 H2 HOH B9784 11.531 47.310 24.757 1.00 0.00 H +HETATM42355 H2 HOH B9784 47.307 -9.489 -36.905 1.00 0.00 H +HETATM42356 O HOH B9785 6.264 53.887 25.391 1.00 0.00 O +HETATM42357 O HOH B9785 41.243 -6.500 -34.195 1.00 0.00 O +HETATM42358 H1 HOH B9785 5.441 54.207 25.019 1.00 0.00 H +HETATM42359 H1 HOH B9785 41.393 -6.469 -33.250 1.00 0.00 H +HETATM42360 H2 HOH B9785 6.537 53.186 24.800 1.00 0.00 H +HETATM42361 H2 HOH B9785 40.382 -6.100 -34.315 1.00 0.00 H +HETATM42362 O HOH B9786 16.854 51.162 22.559 1.00 0.00 O +HETATM42363 O HOH B9786 38.161 -13.023 -14.298 1.00 0.00 O +HETATM42364 H1 HOH B9786 16.270 51.612 23.169 1.00 0.00 H +HETATM42365 H1 HOH B9786 38.902 -12.611 -13.852 1.00 0.00 H +HETATM42366 H2 HOH B9786 17.307 50.511 23.095 1.00 0.00 H +HETATM42367 H2 HOH B9786 38.491 -13.226 -15.173 1.00 0.00 H +HETATM42368 O HOH B9787 27.708 49.318 23.191 1.00 0.00 O +HETATM42369 O HOH B9787 48.559 5.366 -28.947 1.00 0.00 O +HETATM42370 H1 HOH B9787 27.619 49.552 22.267 1.00 0.00 H +HETATM42371 H1 HOH B9787 49.492 5.174 -29.036 1.00 0.00 H +HETATM42372 H2 HOH B9787 28.367 49.925 23.529 1.00 0.00 H +HETATM42373 H2 HOH B9787 48.152 4.935 -29.698 1.00 0.00 H +HETATM42374 O HOH B9788 11.243 53.500 25.805 1.00 0.00 O +HETATM42375 O HOH B9788 46.313 -4.202 -36.480 1.00 0.00 O +HETATM42376 H1 HOH B9788 11.393 53.531 26.750 1.00 0.00 H +HETATM42377 H1 HOH B9788 46.762 -3.361 -36.396 1.00 0.00 H +HETATM42378 H2 HOH B9788 10.382 53.900 25.685 1.00 0.00 H +HETATM42379 H2 HOH B9788 45.505 -4.093 -35.978 1.00 0.00 H +HETATM42380 O HOH B9789 33.665 45.377 22.404 1.00 0.00 O +HETATM42381 O HOH B9789 38.017 0.584 -39.299 1.00 0.00 O +HETATM42382 H1 HOH B9789 32.725 45.497 22.268 1.00 0.00 H +HETATM42383 H1 HOH B9789 38.810 1.120 -39.298 1.00 0.00 H +HETATM42384 H2 HOH B9789 33.844 44.493 22.085 1.00 0.00 H +HETATM42385 H2 HOH B9789 38.301 -0.266 -38.963 1.00 0.00 H +HETATM42386 O HOH B9790 16.313 55.798 23.520 1.00 0.00 O +HETATM42387 O HOH B9790 45.283 3.817 -12.959 1.00 0.00 O +HETATM42388 H1 HOH B9790 16.762 56.639 23.604 1.00 0.00 H +HETATM42389 H1 HOH B9790 44.676 4.408 -13.404 1.00 0.00 H +HETATM42390 H2 HOH B9790 15.505 55.907 24.022 1.00 0.00 H +HETATM42391 H2 HOH B9790 46.151 4.161 -13.170 1.00 0.00 H +HETATM42392 O HOH B9791 34.428 49.753 32.628 1.00 0.00 O +HETATM42393 O HOH B9791 49.158 -5.508 -42.610 1.00 0.00 O +HETATM42394 H1 HOH B9791 33.489 49.814 32.454 1.00 0.00 H +HETATM42395 H1 HOH B9791 48.529 -6.209 -42.439 1.00 0.00 H +HETATM42396 H2 HOH B9791 34.485 49.410 33.520 1.00 0.00 H +HETATM42397 H2 HOH B9791 48.706 -4.923 -43.218 1.00 0.00 H +HETATM42398 O HOH B9792 23.606 54.270 27.520 1.00 0.00 O +HETATM42399 O HOH B9792 40.060 8.600 -16.911 1.00 0.00 O +HETATM42400 H1 HOH B9792 22.880 54.178 26.903 1.00 0.00 H +HETATM42401 H1 HOH B9792 40.526 7.923 -17.402 1.00 0.00 H +HETATM42402 H2 HOH B9792 23.332 53.770 28.289 1.00 0.00 H +HETATM42403 H2 HOH B9792 39.412 8.941 -17.528 1.00 0.00 H +HETATM42404 O HOH B9793 19.158 54.492 17.390 1.00 0.00 O +HETATM42405 O HOH B9793 47.388 2.932 -34.602 1.00 0.00 O +HETATM42406 H1 HOH B9793 18.529 53.791 17.561 1.00 0.00 H +HETATM42407 H1 HOH B9793 47.318 3.696 -35.173 1.00 0.00 H +HETATM42408 H2 HOH B9793 18.706 55.077 16.782 1.00 0.00 H +HETATM42409 H2 HOH B9793 47.704 2.232 -35.174 1.00 0.00 H +HETATM42410 O HOH B9794 7.217 47.682 21.993 1.00 0.00 O +HETATM42411 O HOH B9794 50.159 5.863 -41.254 1.00 0.00 O +HETATM42412 H1 HOH B9794 7.541 46.894 21.558 1.00 0.00 H +HETATM42413 H1 HOH B9794 50.783 5.857 -41.980 1.00 0.00 H +HETATM42414 H2 HOH B9794 8.003 48.108 22.336 1.00 0.00 H +HETATM42415 H2 HOH B9794 50.600 5.378 -40.556 1.00 0.00 H +HETATM42416 O HOH B9795 10.006 41.509 33.493 1.00 0.00 O +HETATM42417 O HOH B9795 37.217 -12.318 -38.007 1.00 0.00 O +HETATM42418 H1 HOH B9795 9.075 41.646 33.319 1.00 0.00 H +HETATM42419 H1 HOH B9795 37.541 -13.106 -38.442 1.00 0.00 H +HETATM42420 H2 HOH B9795 10.396 41.385 32.628 1.00 0.00 H +HETATM42421 H2 HOH B9795 38.003 -11.892 -37.664 1.00 0.00 H +HETATM42422 O HOH B9796 20.783 40.494 25.727 1.00 0.00 O +HETATM42423 O HOH B9796 40.006 -18.491 -26.507 1.00 0.00 O +HETATM42424 H1 HOH B9796 20.393 41.242 25.275 1.00 0.00 H +HETATM42425 H1 HOH B9796 39.075 -18.354 -26.681 1.00 0.00 H +HETATM42426 H2 HOH B9796 20.718 39.774 25.100 1.00 0.00 H +HETATM42427 H2 HOH B9796 40.396 -18.615 -27.372 1.00 0.00 H +HETATM42428 O HOH B9797 21.047 53.849 29.950 1.00 0.00 O +HETATM42429 O HOH B9797 52.606 -5.805 -14.760 1.00 0.00 O +HETATM42430 H1 HOH B9797 20.438 53.795 30.687 1.00 0.00 H +HETATM42431 H1 HOH B9797 53.448 -6.203 -14.539 1.00 0.00 H +HETATM42432 H2 HOH B9797 20.496 54.070 29.199 1.00 0.00 H +HETATM42433 H2 HOH B9797 52.769 -5.340 -15.581 1.00 0.00 H +HETATM42434 O HOH B9798 34.163 55.385 24.498 1.00 0.00 O +HETATM42435 O HOH B9798 46.647 -18.005 -24.999 1.00 0.00 O +HETATM42436 H1 HOH B9798 34.077 55.963 23.740 1.00 0.00 H +HETATM42437 H1 HOH B9798 46.385 -17.084 -25.006 1.00 0.00 H +HETATM42438 H2 HOH B9798 33.816 55.895 25.230 1.00 0.00 H +HETATM42439 H2 HOH B9798 47.320 -18.058 -24.321 1.00 0.00 H +HETATM42440 O HOH B9799 13.982 46.198 20.357 1.00 0.00 O +HETATM42441 O HOH B9799 50.783 -19.506 -34.273 1.00 0.00 O +HETATM42442 H1 HOH B9799 14.646 46.720 19.907 1.00 0.00 H +HETATM42443 H1 HOH B9799 50.393 -18.758 -34.725 1.00 0.00 H +HETATM42444 H2 HOH B9799 13.616 46.791 21.014 1.00 0.00 H +HETATM42445 H2 HOH B9799 50.718 -20.226 -34.900 1.00 0.00 H +HETATM42446 O HOH B9800 13.422 53.584 23.947 1.00 0.00 O +HETATM42447 O HOH B9800 51.047 -6.151 -30.050 1.00 0.00 O +HETATM42448 H1 HOH B9800 12.787 53.323 24.614 1.00 0.00 H +HETATM42449 H1 HOH B9800 50.438 -6.205 -29.313 1.00 0.00 H +HETATM42450 H2 HOH B9800 13.993 52.822 23.848 1.00 0.00 H +HETATM42451 H2 HOH B9800 50.496 -5.930 -30.801 1.00 0.00 H +HETATM42452 O HOH B9801 14.714 42.621 29.156 1.00 0.00 O +HETATM42453 O HOH B9801 42.503 6.740 -33.387 1.00 0.00 O +HETATM42454 H1 HOH B9801 14.894 43.077 28.334 1.00 0.00 H +HETATM42455 H1 HOH B9801 42.720 7.623 -33.089 1.00 0.00 H +HETATM42456 H2 HOH B9801 15.401 42.920 29.753 1.00 0.00 H +HETATM42457 H2 HOH B9801 42.645 6.764 -34.333 1.00 0.00 H +HETATM42458 O HOH B9802 21.479 53.807 25.866 1.00 0.00 O +HETATM42459 O HOH B9802 47.905 -11.110 -16.185 1.00 0.00 O +HETATM42460 H1 HOH B9802 20.793 54.380 25.524 1.00 0.00 H +HETATM42461 H1 HOH B9802 47.504 -10.359 -16.621 1.00 0.00 H +HETATM42462 H2 HOH B9802 21.030 52.985 26.063 1.00 0.00 H +HETATM42463 H2 HOH B9802 48.614 -10.734 -15.663 1.00 0.00 H +HETATM42464 O HOH B9803 13.277 57.115 29.357 1.00 0.00 O +HETATM42465 O HOH B9803 43.982 -13.802 -39.643 1.00 0.00 O +HETATM42466 H1 HOH B9803 12.761 57.708 29.904 1.00 0.00 H +HETATM42467 H1 HOH B9803 44.646 -13.280 -40.093 1.00 0.00 H +HETATM42468 H2 HOH B9803 13.242 56.275 29.815 1.00 0.00 H +HETATM42469 H2 HOH B9803 43.616 -13.209 -38.986 1.00 0.00 H +HETATM42470 O HOH B9804 28.083 43.419 19.519 1.00 0.00 O +HETATM42471 O HOH B9804 43.422 -6.416 -36.053 1.00 0.00 O +HETATM42472 H1 HOH B9804 27.310 43.389 18.955 1.00 0.00 H +HETATM42473 H1 HOH B9804 42.787 -6.677 -35.386 1.00 0.00 H +HETATM42474 H2 HOH B9804 28.426 44.306 19.408 1.00 0.00 H +HETATM42475 H2 HOH B9804 43.993 -7.178 -36.152 1.00 0.00 H +HETATM42476 O HOH B9805 10.315 43.425 29.202 1.00 0.00 O +HETATM42477 O HOH B9805 44.714 -17.379 -30.844 1.00 0.00 O +HETATM42478 H1 HOH B9805 9.462 43.764 28.928 1.00 0.00 H +HETATM42479 H1 HOH B9805 44.894 -16.923 -31.666 1.00 0.00 H +HETATM42480 H2 HOH B9805 10.859 44.205 29.309 1.00 0.00 H +HETATM42481 H2 HOH B9805 45.401 -17.080 -30.247 1.00 0.00 H +HETATM42482 O HOH B9806 10.545 53.894 22.909 1.00 0.00 O +HETATM42483 O HOH B9806 51.479 -6.193 -34.134 1.00 0.00 O +HETATM42484 H1 HOH B9806 10.871 53.095 23.324 1.00 0.00 H +HETATM42485 H1 HOH B9806 50.793 -5.620 -34.476 1.00 0.00 H +HETATM42486 H2 HOH B9806 10.024 54.322 23.588 1.00 0.00 H +HETATM42487 H2 HOH B9806 51.030 -7.015 -33.937 1.00 0.00 H +HETATM42488 O HOH B9807 15.019 45.812 30.415 1.00 0.00 O +HETATM42489 O HOH B9807 43.277 -2.885 -30.643 1.00 0.00 O +HETATM42490 H1 HOH B9807 14.096 45.635 30.596 1.00 0.00 H +HETATM42491 H1 HOH B9807 42.761 -2.292 -30.096 1.00 0.00 H +HETATM42492 H2 HOH B9807 15.173 45.424 29.554 1.00 0.00 H +HETATM42493 H2 HOH B9807 43.242 -3.725 -30.185 1.00 0.00 H +HETATM42494 O HOH B9808 18.355 44.556 29.890 1.00 0.00 O +HETATM42495 O HOH B9808 42.836 -11.983 -13.293 1.00 0.00 O +HETATM42496 H1 HOH B9808 19.184 44.090 29.778 1.00 0.00 H +HETATM42497 H1 HOH B9808 42.988 -11.444 -12.517 1.00 0.00 H +HETATM42498 H2 HOH B9808 17.998 44.215 30.711 1.00 0.00 H +HETATM42499 H2 HOH B9808 43.693 -12.045 -13.714 1.00 0.00 H +HETATM42500 O HOH B9809 16.547 55.329 28.756 1.00 0.00 O +HETATM42501 O HOH B9809 46.038 5.698 -16.350 1.00 0.00 O +HETATM42502 H1 HOH B9809 15.699 54.922 28.580 1.00 0.00 H +HETATM42503 H1 HOH B9809 46.030 6.097 -17.220 1.00 0.00 H +HETATM42504 H2 HOH B9809 16.357 56.266 28.811 1.00 0.00 H +HETATM42505 H2 HOH B9809 45.244 6.027 -15.928 1.00 0.00 H +HETATM42506 O HOH B9810 16.906 48.466 26.205 1.00 0.00 O +HETATM42507 O HOH B9810 46.820 6.111 -41.587 1.00 0.00 O +HETATM42508 H1 HOH B9810 16.969 47.757 26.846 1.00 0.00 H +HETATM42509 H1 HOH B9810 46.879 7.061 -41.485 1.00 0.00 H +HETATM42510 H2 HOH B9810 16.301 49.093 26.599 1.00 0.00 H +HETATM42511 H2 HOH B9810 47.267 5.759 -40.818 1.00 0.00 H +HETATM42512 O HOH B9811 11.635 40.694 21.318 1.00 0.00 O +HETATM42513 O HOH B9811 40.315 -16.575 -30.798 1.00 0.00 O +HETATM42514 H1 HOH B9811 12.484 40.285 21.149 1.00 0.00 H +HETATM42515 H1 HOH B9811 39.462 -16.236 -31.072 1.00 0.00 H +HETATM42516 H2 HOH B9811 11.789 41.629 21.186 1.00 0.00 H +HETATM42517 H2 HOH B9811 40.859 -15.795 -30.691 1.00 0.00 H +HETATM42518 O HOH B9812 15.040 48.535 23.419 1.00 0.00 O +HETATM42519 O HOH B9812 48.775 -7.867 -16.087 1.00 0.00 O +HETATM42520 H1 HOH B9812 15.529 48.269 24.198 1.00 0.00 H +HETATM42521 H1 HOH B9812 49.202 -8.139 -16.900 1.00 0.00 H +HETATM42522 H2 HOH B9812 15.647 49.096 22.936 1.00 0.00 H +HETATM42523 H2 HOH B9812 49.490 -7.782 -15.457 1.00 0.00 H +HETATM42524 O HOH B9813 14.701 49.895 26.834 1.00 0.00 O +HETATM42525 O HOH B9813 46.994 0.631 -30.165 1.00 0.00 O +HETATM42526 H1 HOH B9813 14.937 50.135 27.730 1.00 0.00 H +HETATM42527 H1 HOH B9813 46.973 1.400 -30.736 1.00 0.00 H +HETATM42528 H2 HOH B9813 13.768 49.684 26.880 1.00 0.00 H +HETATM42529 H2 HOH B9813 47.915 0.372 -30.146 1.00 0.00 H +HETATM42530 O HOH B9814 17.819 42.841 23.504 1.00 0.00 O +HETATM42531 O HOH B9814 51.199 -15.684 -19.937 1.00 0.00 O +HETATM42532 H1 HOH B9814 18.211 43.321 24.234 1.00 0.00 H +HETATM42533 H1 HOH B9814 51.751 -15.043 -20.385 1.00 0.00 H +HETATM42534 H2 HOH B9814 18.454 42.154 23.299 1.00 0.00 H +HETATM42535 H2 HOH B9814 50.895 -16.267 -20.632 1.00 0.00 H +HETATM42536 O HOH B9815 8.392 50.135 32.794 1.00 0.00 O +HETATM42537 O HOH B9815 50.161 -0.660 -35.338 1.00 0.00 O +HETATM42538 H1 HOH B9815 7.826 50.607 32.183 1.00 0.00 H +HETATM42539 H1 HOH B9815 49.649 -1.225 -34.760 1.00 0.00 H +HETATM42540 H2 HOH B9815 7.786 49.682 33.381 1.00 0.00 H +HETATM42541 H2 HOH B9815 49.535 -0.006 -35.650 1.00 0.00 H +HETATM42542 O HOH B9816 12.893 45.301 27.625 1.00 0.00 O +HETATM42543 O HOH B9816 40.545 -6.106 -37.091 1.00 0.00 O +HETATM42544 H1 HOH B9816 12.278 45.879 27.173 1.00 0.00 H +HETATM42545 H1 HOH B9816 40.871 -6.905 -36.676 1.00 0.00 H +HETATM42546 H2 HOH B9816 13.269 44.760 26.931 1.00 0.00 H +HETATM42547 H2 HOH B9816 40.024 -5.678 -36.412 1.00 0.00 H +HETATM42548 O HOH B9817 10.118 44.129 25.466 1.00 0.00 O +HETATM42549 O HOH B9817 47.570 -15.255 -24.714 1.00 0.00 O +HETATM42550 H1 HOH B9817 9.447 43.491 25.706 1.00 0.00 H +HETATM42551 H1 HOH B9817 48.439 -14.869 -24.821 1.00 0.00 H +HETATM42552 H2 HOH B9817 10.380 43.881 24.580 1.00 0.00 H +HETATM42553 H2 HOH B9817 47.394 -15.194 -23.775 1.00 0.00 H +HETATM42554 O HOH B9818 23.834 51.011 27.947 1.00 0.00 O +HETATM42555 O HOH B9818 38.628 3.535 -38.152 1.00 0.00 O +HETATM42556 H1 HOH B9818 24.418 50.972 27.190 1.00 0.00 H +HETATM42557 H1 HOH B9818 38.188 2.945 -37.540 1.00 0.00 H +HETATM42558 H2 HOH B9818 22.957 50.908 27.580 1.00 0.00 H +HETATM42559 H2 HOH B9818 39.419 3.064 -38.414 1.00 0.00 H +HETATM42560 O HOH B9819 18.244 42.556 19.501 1.00 0.00 O +HETATM42561 O HOH B9819 45.019 -14.188 -29.585 1.00 0.00 O +HETATM42562 H1 HOH B9819 17.876 42.926 18.699 1.00 0.00 H +HETATM42563 H1 HOH B9819 44.096 -14.365 -29.404 1.00 0.00 H +HETATM42564 H2 HOH B9819 18.903 43.193 19.779 1.00 0.00 H +HETATM42565 H2 HOH B9819 45.173 -14.576 -30.446 1.00 0.00 H +HETATM42566 O HOH B9820 19.233 49.507 20.023 1.00 0.00 O +HETATM42567 O HOH B9820 42.087 -1.139 -28.934 1.00 0.00 O +HETATM42568 H1 HOH B9820 19.710 48.760 20.383 1.00 0.00 H +HETATM42569 H1 HOH B9820 41.425 -1.230 -28.249 1.00 0.00 H +HETATM42570 H2 HOH B9820 19.849 50.238 20.086 1.00 0.00 H +HETATM42571 H2 HOH B9820 42.718 -0.515 -28.576 1.00 0.00 H +HETATM42572 O HOH B9821 16.309 51.099 17.330 1.00 0.00 O +HETATM42573 O HOH B9821 48.355 -15.444 -30.110 1.00 0.00 O +HETATM42574 H1 HOH B9821 16.591 51.779 16.718 1.00 0.00 H +HETATM42575 H1 HOH B9821 49.184 -15.910 -30.222 1.00 0.00 H +HETATM42576 H2 HOH B9821 16.222 51.553 18.169 1.00 0.00 H +HETATM42577 H2 HOH B9821 47.998 -15.785 -29.289 1.00 0.00 H +HETATM42578 O HOH B9822 21.267 46.426 25.842 1.00 0.00 O +HETATM42579 O HOH B9822 46.547 -4.671 -31.244 1.00 0.00 O +HETATM42580 H1 HOH B9822 21.248 46.426 26.799 1.00 0.00 H +HETATM42581 H1 HOH B9822 45.699 -5.078 -31.420 1.00 0.00 H +HETATM42582 H2 HOH B9822 22.169 46.660 25.621 1.00 0.00 H +HETATM42583 H2 HOH B9822 46.357 -3.734 -31.189 1.00 0.00 H +HETATM42584 O HOH B9823 12.985 54.762 30.961 1.00 0.00 O +HETATM42585 O HOH B9823 46.906 -11.534 -33.795 1.00 0.00 O +HETATM42586 H1 HOH B9823 12.369 54.475 31.635 1.00 0.00 H +HETATM42587 H1 HOH B9823 46.969 -12.243 -33.154 1.00 0.00 H +HETATM42588 H2 HOH B9823 13.340 53.949 30.600 1.00 0.00 H +HETATM42589 H2 HOH B9823 46.301 -10.907 -33.401 1.00 0.00 H +HETATM42590 O HOH B9824 27.787 51.795 25.549 1.00 0.00 O +HETATM42591 O HOH B9824 43.005 8.626 -41.465 1.00 0.00 O +HETATM42592 H1 HOH B9824 27.831 52.746 25.457 1.00 0.00 H +HETATM42593 H1 HOH B9824 42.309 8.101 -41.860 1.00 0.00 H +HETATM42594 H2 HOH B9824 28.446 51.463 24.939 1.00 0.00 H +HETATM42595 H2 HOH B9824 42.915 8.474 -40.524 1.00 0.00 H +HETATM42596 O HOH B9825 7.204 41.651 29.234 1.00 0.00 O +HETATM42597 O HOH B9825 51.318 -1.579 -38.596 1.00 0.00 O +HETATM42598 H1 HOH B9825 7.298 41.212 28.389 1.00 0.00 H +HETATM42599 H1 HOH B9825 51.495 -1.583 -39.536 1.00 0.00 H +HETATM42600 H2 HOH B9825 7.409 42.568 29.053 1.00 0.00 H +HETATM42601 H2 HOH B9825 51.876 -2.273 -38.244 1.00 0.00 H +HETATM42602 O HOH B9826 18.259 52.960 31.189 1.00 0.00 O +HETATM42603 O HOH B9826 41.635 -19.306 -38.682 1.00 0.00 O +HETATM42604 H1 HOH B9826 17.891 53.152 30.326 1.00 0.00 H +HETATM42605 H1 HOH B9826 42.484 -19.715 -38.851 1.00 0.00 H +HETATM42606 H2 HOH B9826 18.610 52.073 31.108 1.00 0.00 H +HETATM42607 H2 HOH B9826 41.789 -18.371 -38.814 1.00 0.00 H +HETATM42608 O HOH B9827 15.771 48.358 19.801 1.00 0.00 O +HETATM42609 O HOH B9827 45.040 -11.465 -36.581 1.00 0.00 O +HETATM42610 H1 HOH B9827 16.428 48.419 19.108 1.00 0.00 H +HETATM42611 H1 HOH B9827 45.529 -11.731 -35.802 1.00 0.00 H +HETATM42612 H2 HOH B9827 16.222 48.667 20.587 1.00 0.00 H +HETATM42613 H2 HOH B9827 45.647 -10.904 -37.064 1.00 0.00 H +HETATM42614 O HOH B9828 8.543 56.269 31.218 1.00 0.00 O +HETATM42615 O HOH B9828 46.596 -1.790 -27.179 1.00 0.00 O +HETATM42616 H1 HOH B9828 9.156 56.919 31.560 1.00 0.00 H +HETATM42617 H1 HOH B9828 47.231 -2.303 -27.679 1.00 0.00 H +HETATM42618 H2 HOH B9828 7.873 56.189 31.897 1.00 0.00 H +HETATM42619 H2 HOH B9828 45.767 -2.253 -27.296 1.00 0.00 H +HETATM42620 O HOH B9829 15.601 41.435 26.021 1.00 0.00 O +HETATM42621 O HOH B9829 44.701 -10.105 -33.166 1.00 0.00 O +HETATM42622 H1 HOH B9829 16.514 41.598 25.784 1.00 0.00 H +HETATM42623 H1 HOH B9829 44.937 -9.865 -32.270 1.00 0.00 H +HETATM42624 H2 HOH B9829 15.644 41.069 26.904 1.00 0.00 H +HETATM42625 H2 HOH B9829 43.768 -10.316 -33.120 1.00 0.00 H +HETATM42626 O HOH B9830 18.144 49.206 23.899 1.00 0.00 O +HETATM42627 O HOH B9830 44.291 2.899 -37.418 1.00 0.00 O +HETATM42628 H1 HOH B9830 18.552 48.770 23.150 1.00 0.00 H +HETATM42629 H1 HOH B9830 44.792 2.517 -36.697 1.00 0.00 H +HETATM42630 H2 HOH B9830 18.246 48.587 24.622 1.00 0.00 H +HETATM42631 H2 HOH B9830 44.933 3.024 -38.117 1.00 0.00 H +HETATM42632 O HOH B9831 26.310 54.369 27.713 1.00 0.00 O +HETATM42633 O HOH B9831 47.819 -17.159 -36.496 1.00 0.00 O +HETATM42634 H1 HOH B9831 26.098 54.786 28.548 1.00 0.00 H +HETATM42635 H1 HOH B9831 48.211 -16.679 -35.766 1.00 0.00 H +HETATM42636 H2 HOH B9831 25.459 54.170 27.322 1.00 0.00 H +HETATM42637 H2 HOH B9831 48.454 -17.846 -36.701 1.00 0.00 H +HETATM42638 O HOH B9832 22.962 41.129 34.227 1.00 0.00 O +HETATM42639 O HOH B9832 38.392 -9.865 -27.206 1.00 0.00 O +HETATM42640 H1 HOH B9832 22.774 41.979 34.625 1.00 0.00 H +HETATM42641 H1 HOH B9832 37.826 -9.393 -27.817 1.00 0.00 H +HETATM42642 H2 HOH B9832 22.220 40.578 34.475 1.00 0.00 H +HETATM42643 H2 HOH B9832 37.786 -10.318 -26.619 1.00 0.00 H +HETATM42644 O HOH B9833 11.714 54.672 28.298 1.00 0.00 O +HETATM42645 O HOH B9833 39.421 -14.257 -24.599 1.00 0.00 O +HETATM42646 H1 HOH B9833 11.095 55.191 27.785 1.00 0.00 H +HETATM42647 H1 HOH B9833 40.164 -14.792 -24.877 1.00 0.00 H +HETATM42648 H2 HOH B9833 11.624 55.006 29.191 1.00 0.00 H +HETATM42649 H2 HOH B9833 38.670 -14.632 -25.060 1.00 0.00 H +HETATM42650 O HOH B9834 19.069 55.987 25.359 1.00 0.00 O +HETATM42651 O HOH B9834 42.893 -14.699 -32.375 1.00 0.00 O +HETATM42652 H1 HOH B9834 19.007 55.755 24.433 1.00 0.00 H +HETATM42653 H1 HOH B9834 42.278 -14.121 -32.827 1.00 0.00 H +HETATM42654 H2 HOH B9834 18.408 56.668 25.481 1.00 0.00 H +HETATM42655 H2 HOH B9834 43.269 -15.240 -33.069 1.00 0.00 H +HETATM42656 O HOH B9835 14.130 43.952 25.467 1.00 0.00 O +HETATM42657 O HOH B9835 40.118 -15.871 -34.534 1.00 0.00 O +HETATM42658 H1 HOH B9835 14.491 44.268 24.639 1.00 0.00 H +HETATM42659 H1 HOH B9835 39.447 -16.509 -34.294 1.00 0.00 H +HETATM42660 H2 HOH B9835 14.609 43.142 25.644 1.00 0.00 H +HETATM42661 H2 HOH B9835 40.380 -16.119 -35.420 1.00 0.00 H +HETATM42662 O HOH B9836 9.800 47.854 23.413 1.00 0.00 O +HETATM42663 O HOH B9836 48.244 -17.444 -40.499 1.00 0.00 O +HETATM42664 H1 HOH B9836 9.228 48.145 24.123 1.00 0.00 H +HETATM42665 H1 HOH B9836 47.876 -17.074 -41.301 1.00 0.00 H +HETATM42666 H2 HOH B9836 9.951 48.640 22.888 1.00 0.00 H +HETATM42667 H2 HOH B9836 48.903 -16.807 -40.221 1.00 0.00 H +HETATM42668 O HOH B9837 13.274 55.403 17.416 1.00 0.00 O +HETATM42669 O HOH B9837 39.624 -10.154 -23.909 1.00 0.00 O +HETATM42670 H1 HOH B9837 13.766 54.720 17.871 1.00 0.00 H +HETATM42671 H1 HOH B9837 40.334 -10.697 -24.253 1.00 0.00 H +HETATM42672 H2 HOH B9837 13.778 56.203 17.566 1.00 0.00 H +HETATM42673 H2 HOH B9837 39.764 -9.295 -24.308 1.00 0.00 H +HETATM42674 O HOH B9838 15.400 42.698 22.496 1.00 0.00 O +HETATM42675 O HOH B9838 49.233 -10.493 -39.977 1.00 0.00 O +HETATM42676 H1 HOH B9838 16.249 42.549 22.914 1.00 0.00 H +HETATM42677 H1 HOH B9838 49.710 -11.240 -39.617 1.00 0.00 H +HETATM42678 H2 HOH B9838 15.428 42.169 21.699 1.00 0.00 H +HETATM42679 H2 HOH B9838 49.849 -9.762 -39.914 1.00 0.00 H +HETATM42680 O HOH B9839 14.654 56.213 32.465 1.00 0.00 O +HETATM42681 O HOH B9839 46.309 -8.901 -42.670 1.00 0.00 O +HETATM42682 H1 HOH B9839 14.357 55.824 33.287 1.00 0.00 H +HETATM42683 H1 HOH B9839 46.591 -8.221 -43.282 1.00 0.00 H +HETATM42684 H2 HOH B9839 14.031 55.895 31.811 1.00 0.00 H +HETATM42685 H2 HOH B9839 46.222 -8.447 -41.831 1.00 0.00 H +HETATM42686 O HOH B9840 25.404 56.835 23.648 1.00 0.00 O +HETATM42687 O HOH B9840 41.826 8.600 -35.753 1.00 0.00 O +HETATM42688 H1 HOH B9840 25.254 57.610 23.108 1.00 0.00 H +HETATM42689 H1 HOH B9840 41.251 9.136 -35.208 1.00 0.00 H +HETATM42690 H2 HOH B9840 24.758 56.903 24.351 1.00 0.00 H +HETATM42691 H2 HOH B9840 42.567 9.171 -35.956 1.00 0.00 H +HETATM42692 O HOH B9841 30.555 55.134 26.442 1.00 0.00 O +HETATM42693 O HOH B9841 51.267 -13.574 -34.158 1.00 0.00 O +HETATM42694 H1 HOH B9841 30.944 54.401 26.920 1.00 0.00 H +HETATM42695 H1 HOH B9841 51.248 -13.574 -33.201 1.00 0.00 H +HETATM42696 H2 HOH B9841 30.956 55.095 25.574 1.00 0.00 H +HETATM42697 H2 HOH B9841 52.169 -13.340 -34.379 1.00 0.00 H +HETATM42698 O HOH B9842 11.370 51.364 29.141 1.00 0.00 O +HETATM42699 O HOH B9842 51.791 0.142 -33.304 1.00 0.00 O +HETATM42700 H1 HOH B9842 11.138 51.583 30.044 1.00 0.00 H +HETATM42701 H1 HOH B9842 51.525 -0.082 -34.195 1.00 0.00 H +HETATM42702 H2 HOH B9842 12.213 51.794 29.000 1.00 0.00 H +HETATM42703 H2 HOH B9842 51.423 -0.555 -32.761 1.00 0.00 H +HETATM42704 O HOH B9843 34.699 42.182 30.435 1.00 0.00 O +HETATM42705 O HOH B9843 42.985 -5.238 -29.039 1.00 0.00 O +HETATM42706 H1 HOH B9843 34.818 42.537 31.316 1.00 0.00 H +HETATM42707 H1 HOH B9843 42.369 -5.525 -28.365 1.00 0.00 H +HETATM42708 H2 HOH B9843 35.588 42.041 30.110 1.00 0.00 H +HETATM42709 H2 HOH B9843 43.340 -6.051 -29.400 1.00 0.00 H +HETATM42710 O HOH B9844 20.975 47.676 30.425 1.00 0.00 O +HETATM42711 O HOH B9844 37.204 -18.349 -30.766 1.00 0.00 O +HETATM42712 H1 HOH B9844 21.134 46.956 29.815 1.00 0.00 H +HETATM42713 H1 HOH B9844 37.298 -18.788 -31.611 1.00 0.00 H +HETATM42714 H2 HOH B9844 21.848 47.942 30.714 1.00 0.00 H +HETATM42715 H2 HOH B9844 37.409 -17.432 -30.947 1.00 0.00 H +HETATM42716 O HOH B9845 8.104 53.247 28.372 1.00 0.00 O +HETATM42717 O HOH B9845 45.426 -6.623 -22.443 1.00 0.00 O +HETATM42718 H1 HOH B9845 8.595 53.132 29.186 1.00 0.00 H +HETATM42719 H1 HOH B9845 45.540 -7.573 -22.455 1.00 0.00 H +HETATM42720 H2 HOH B9845 8.021 54.196 28.275 1.00 0.00 H +HETATM42721 H2 HOH B9845 45.853 -6.320 -23.245 1.00 0.00 H +HETATM42722 O HOH B9846 9.709 50.786 27.046 1.00 0.00 O +HETATM42723 O HOH B9846 41.506 -9.052 -14.792 1.00 0.00 O +HETATM42724 H1 HOH B9846 8.986 51.397 27.183 1.00 0.00 H +HETATM42725 H1 HOH B9846 42.313 -8.977 -14.284 1.00 0.00 H +HETATM42726 H2 HOH B9846 10.315 50.966 27.766 1.00 0.00 H +HETATM42727 H2 HOH B9846 40.824 -9.210 -14.139 1.00 0.00 H +HETATM42728 O HOH B9847 8.098 42.083 26.341 1.00 0.00 O +HETATM42729 O HOH B9847 48.259 -7.040 -28.811 1.00 0.00 O +HETATM42730 H1 HOH B9847 7.549 42.821 26.074 1.00 0.00 H +HETATM42731 H1 HOH B9847 47.891 -6.848 -29.674 1.00 0.00 H +HETATM42732 H2 HOH B9847 7.510 41.328 26.322 1.00 0.00 H +HETATM42733 H2 HOH B9847 48.610 -7.927 -28.892 1.00 0.00 H +HETATM42734 O HOH B9848 8.648 55.904 28.451 1.00 0.00 O +HETATM42735 O HOH B9848 45.771 -11.642 -40.199 1.00 0.00 O +HETATM42736 H1 HOH B9848 8.603 55.974 29.405 1.00 0.00 H +HETATM42737 H1 HOH B9848 46.428 -11.581 -40.892 1.00 0.00 H +HETATM42738 H2 HOH B9848 8.737 56.808 28.148 1.00 0.00 H +HETATM42739 H2 HOH B9848 46.222 -11.333 -39.413 1.00 0.00 H +HETATM42740 O HOH B9849 15.123 55.745 20.729 1.00 0.00 O +HETATM42741 O HOH B9849 40.335 -4.766 -20.017 1.00 0.00 O +HETATM42742 H1 HOH B9849 15.394 55.613 21.638 1.00 0.00 H +HETATM42743 H1 HOH B9849 40.192 -4.286 -20.833 1.00 0.00 H +HETATM42744 H2 HOH B9849 15.534 56.571 20.474 1.00 0.00 H +HETATM42745 H2 HOH B9849 40.599 -4.095 -19.388 1.00 0.00 H +HETATM42746 O HOH B9850 13.648 40.865 30.918 1.00 0.00 O +HETATM42747 O HOH B9850 38.543 -3.731 -28.782 1.00 0.00 O +HETATM42748 H1 HOH B9850 13.815 41.618 30.351 1.00 0.00 H +HETATM42749 H1 HOH B9850 39.156 -3.081 -28.440 1.00 0.00 H +HETATM42750 H2 HOH B9850 14.213 41.008 31.679 1.00 0.00 H +HETATM42751 H2 HOH B9850 37.873 -3.811 -28.103 1.00 0.00 H +HETATM42752 O HOH B9851 24.619 48.161 22.824 1.00 0.00 O +HETATM42753 O HOH B9851 45.601 -18.565 -33.979 1.00 0.00 O +HETATM42754 H1 HOH B9851 25.537 48.192 23.095 1.00 0.00 H +HETATM42755 H1 HOH B9851 46.514 -18.402 -34.216 1.00 0.00 H +HETATM42756 H2 HOH B9851 24.473 47.249 22.575 1.00 0.00 H +HETATM42757 H2 HOH B9851 45.644 -18.931 -33.096 1.00 0.00 H +HETATM42758 O HOH B9852 11.431 55.892 21.167 1.00 0.00 O +HETATM42759 O HOH B9852 48.144 -10.794 -36.101 1.00 0.00 O +HETATM42760 H1 HOH B9852 12.223 55.456 20.853 1.00 0.00 H +HETATM42761 H1 HOH B9852 48.552 -11.230 -36.850 1.00 0.00 H +HETATM42762 H2 HOH B9852 11.246 55.475 22.009 1.00 0.00 H +HETATM42763 H2 HOH B9852 48.246 -11.413 -35.378 1.00 0.00 H +HETATM42764 O HOH B9853 21.263 51.465 20.578 1.00 0.00 O +HETATM42765 O HOH B9853 40.694 -7.988 -25.000 1.00 0.00 O +HETATM42766 H1 HOH B9853 22.083 50.988 20.701 1.00 0.00 H +HETATM42767 H1 HOH B9853 41.460 -8.470 -25.312 1.00 0.00 H +HETATM42768 H2 HOH B9853 21.092 51.873 21.428 1.00 0.00 H +HETATM42769 H2 HOH B9853 40.317 -7.600 -25.790 1.00 0.00 H +HETATM42770 O HOH B9854 19.249 54.872 28.111 1.00 0.00 O +HETATM42771 O HOH B9854 40.098 -13.195 -22.050 1.00 0.00 O +HETATM42772 H1 HOH B9854 18.464 55.184 28.561 1.00 0.00 H +HETATM42773 H1 HOH B9854 40.004 -13.469 -22.963 1.00 0.00 H +HETATM42774 H2 HOH B9854 19.129 55.145 27.202 1.00 0.00 H +HETATM42775 H2 HOH B9854 40.088 -12.239 -22.084 1.00 0.00 H +HETATM42776 O HOH B9855 12.363 50.223 33.767 1.00 0.00 O +HETATM42777 O HOH B9855 52.962 -18.871 -25.773 1.00 0.00 O +HETATM42778 H1 HOH B9855 13.299 50.026 33.729 1.00 0.00 H +HETATM42779 H1 HOH B9855 52.774 -18.021 -25.375 1.00 0.00 H +HETATM42780 H2 HOH B9855 11.959 49.412 34.076 1.00 0.00 H +HETATM42781 H2 HOH B9855 52.220 -19.422 -25.525 1.00 0.00 H +HETATM42782 O HOH B9856 19.072 40.378 21.980 1.00 0.00 O +HETATM42783 O HOH B9856 39.985 4.463 -30.012 1.00 0.00 O +HETATM42784 H1 HOH B9856 19.889 40.357 22.477 1.00 0.00 H +HETATM42785 H1 HOH B9856 40.810 4.895 -30.235 1.00 0.00 H +HETATM42786 H2 HOH B9856 19.346 40.324 21.064 1.00 0.00 H +HETATM42787 H2 HOH B9856 39.502 5.114 -29.504 1.00 0.00 H +HETATM42788 O HOH B9857 13.759 57.136 26.539 1.00 0.00 O +HETATM42789 O HOH B9857 41.714 -5.328 -31.702 1.00 0.00 O +HETATM42790 H1 HOH B9857 13.740 58.054 26.266 1.00 0.00 H +HETATM42791 H1 HOH B9857 41.095 -4.809 -32.215 1.00 0.00 H +HETATM42792 H2 HOH B9857 13.625 57.165 27.486 1.00 0.00 H +HETATM42793 H2 HOH B9857 41.624 -4.994 -30.809 1.00 0.00 H +HETATM42794 O HOH B9858 17.489 48.685 17.673 1.00 0.00 O +HETATM42795 O HOH B9858 49.069 -4.013 -34.641 1.00 0.00 O +HETATM42796 H1 HOH B9858 17.101 49.516 17.401 1.00 0.00 H +HETATM42797 H1 HOH B9858 49.007 -4.245 -35.567 1.00 0.00 H +HETATM42798 H2 HOH B9858 18.433 48.840 17.647 1.00 0.00 H +HETATM42799 H2 HOH B9858 48.408 -3.332 -34.519 1.00 0.00 H +HETATM42800 O HOH B9859 14.410 54.641 27.367 1.00 0.00 O +HETATM42801 O HOH B9859 44.130 -16.048 -34.533 1.00 0.00 O +HETATM42802 H1 HOH B9859 13.527 54.486 27.704 1.00 0.00 H +HETATM42803 H1 HOH B9859 44.491 -15.732 -35.361 1.00 0.00 H +HETATM42804 H2 HOH B9859 14.358 55.500 26.947 1.00 0.00 H +HETATM42805 H2 HOH B9859 44.609 -16.858 -34.356 1.00 0.00 H +HETATM42806 O HOH B9860 31.404 55.391 32.450 1.00 0.00 O +HETATM42807 O HOH B9860 44.850 9.772 -23.591 1.00 0.00 O +HETATM42808 H1 HOH B9860 32.223 55.266 31.971 1.00 0.00 H +HETATM42809 H1 HOH B9860 44.749 9.133 -24.296 1.00 0.00 H +HETATM42810 H2 HOH B9860 31.459 54.778 33.183 1.00 0.00 H +HETATM42811 H2 HOH B9860 45.401 10.459 -23.967 1.00 0.00 H +HETATM42812 O HOH B9861 20.360 44.844 23.591 1.00 0.00 O +HETATM42813 O HOH B9861 41.526 5.987 -27.361 1.00 0.00 O +HETATM42814 H1 HOH B9861 20.916 44.068 23.522 1.00 0.00 H +HETATM42815 H1 HOH B9861 40.605 6.215 -27.486 1.00 0.00 H +HETATM42816 H2 HOH B9861 20.896 45.483 24.061 1.00 0.00 H +HETATM42817 H2 HOH B9861 41.884 5.941 -28.247 1.00 0.00 H +HETATM42818 O HOH B9862 33.081 52.295 29.506 1.00 0.00 O +HETATM42819 O HOH B9862 39.800 -12.146 -36.587 1.00 0.00 O +HETATM42820 H1 HOH B9862 32.596 51.475 29.593 1.00 0.00 H +HETATM42821 H1 HOH B9862 39.228 -11.855 -35.877 1.00 0.00 H +HETATM42822 H2 HOH B9862 33.944 52.031 29.187 1.00 0.00 H +HETATM42823 H2 HOH B9862 39.951 -11.360 -37.112 1.00 0.00 H +HETATM42824 O HOH B9863 25.432 50.767 25.674 1.00 0.00 O +HETATM42825 O HOH B9863 39.175 9.009 -28.757 1.00 0.00 O +HETATM42826 H1 HOH B9863 26.335 51.076 25.596 1.00 0.00 H +HETATM42827 H1 HOH B9863 39.081 8.545 -29.589 1.00 0.00 H +HETATM42828 H2 HOH B9863 24.917 51.403 25.177 1.00 0.00 H +HETATM42829 H2 HOH B9863 39.706 9.777 -28.969 1.00 0.00 H +HETATM42830 O HOH B9864 19.304 51.854 25.166 1.00 0.00 O +HETATM42831 O HOH B9864 43.274 -4.597 -42.584 1.00 0.00 O +HETATM42832 H1 HOH B9864 18.586 52.261 25.652 1.00 0.00 H +HETATM42833 H1 HOH B9864 43.766 -5.280 -42.129 1.00 0.00 H +HETATM42834 H2 HOH B9864 19.019 50.951 25.029 1.00 0.00 H +HETATM42835 H2 HOH B9864 43.778 -3.797 -42.434 1.00 0.00 H +HETATM42836 O HOH B9865 10.060 39.784 26.007 1.00 0.00 O +HETATM42837 O HOH B9865 45.400 -17.302 -37.504 1.00 0.00 O +HETATM42838 H1 HOH B9865 10.582 40.143 26.724 1.00 0.00 H +HETATM42839 H1 HOH B9865 46.249 -17.451 -37.086 1.00 0.00 H +HETATM42840 H2 HOH B9865 9.336 40.402 25.904 1.00 0.00 H +HETATM42841 H2 HOH B9865 45.428 -17.831 -38.301 1.00 0.00 H +HETATM42842 O HOH B9866 8.826 55.101 24.850 1.00 0.00 O +HETATM42843 O HOH B9866 44.654 -3.787 -27.535 1.00 0.00 O +HETATM42844 H1 HOH B9866 8.228 55.228 24.114 1.00 0.00 H +HETATM42845 H1 HOH B9866 44.357 -4.176 -26.713 1.00 0.00 H +HETATM42846 H2 HOH B9866 8.354 54.521 25.446 1.00 0.00 H +HETATM42847 H2 HOH B9866 44.031 -4.105 -28.189 1.00 0.00 H +HETATM42848 O HOH B9867 19.120 50.062 32.276 1.00 0.00 O +HETATM42849 O HOH B9867 48.620 -14.107 -22.240 1.00 0.00 O +HETATM42850 H1 HOH B9867 19.746 50.776 32.396 1.00 0.00 H +HETATM42851 H1 HOH B9867 48.895 -13.193 -22.311 1.00 0.00 H +HETATM42852 H2 HOH B9867 19.639 49.349 31.901 1.00 0.00 H +HETATM42853 H2 HOH B9867 49.083 -14.437 -21.470 1.00 0.00 H +HETATM42854 O HOH B9868 34.430 46.566 31.972 1.00 0.00 O +HETATM42855 O HOH B9868 49.620 -10.167 -14.049 1.00 0.00 O +HETATM42856 H1 HOH B9868 34.223 46.154 31.134 1.00 0.00 H +HETATM42857 H1 HOH B9868 50.347 -10.727 -13.777 1.00 0.00 H +HETATM42858 H2 HOH B9868 33.606 46.965 32.253 1.00 0.00 H +HETATM42859 H2 HOH B9868 49.982 -9.632 -14.756 1.00 0.00 H +HETATM42860 O HOH B9869 7.822 42.247 31.875 1.00 0.00 O +HETATM42861 O HOH B9869 50.635 -13.069 -15.097 1.00 0.00 O +HETATM42862 H1 HOH B9869 7.614 41.829 31.039 1.00 0.00 H +HETATM42863 H1 HOH B9869 50.860 -13.144 -14.170 1.00 0.00 H +HETATM42864 H2 HOH B9869 8.387 42.984 31.640 1.00 0.00 H +HETATM42865 H2 HOH B9869 49.778 -13.489 -15.171 1.00 0.00 H +HETATM42866 O HOH B9870 25.982 41.006 31.249 1.00 0.00 O +HETATM42867 O HOH B9870 41.370 -8.636 -30.859 1.00 0.00 O +HETATM42868 H1 HOH B9870 26.873 40.879 30.923 1.00 0.00 H +HETATM42869 H1 HOH B9870 41.138 -8.417 -29.956 1.00 0.00 H +HETATM42870 H2 HOH B9870 25.956 41.923 31.524 1.00 0.00 H +HETATM42871 H2 HOH B9870 42.213 -8.206 -31.000 1.00 0.00 H +HETATM42872 O HOH B9871 16.836 53.045 26.486 1.00 0.00 O +HETATM42873 O HOH B9871 50.975 -12.324 -29.575 1.00 0.00 O +HETATM42874 H1 HOH B9871 17.121 53.000 27.398 1.00 0.00 H +HETATM42875 H1 HOH B9871 51.134 -13.044 -30.185 1.00 0.00 H +HETATM42876 H2 HOH B9871 16.097 53.653 26.495 1.00 0.00 H +HETATM42877 H2 HOH B9871 51.848 -12.058 -29.286 1.00 0.00 H +HETATM42878 O HOH B9872 10.917 56.411 18.099 1.00 0.00 O +HETATM42879 O HOH B9872 49.570 7.561 -31.940 1.00 0.00 O +HETATM42880 H1 HOH B9872 11.826 56.215 18.328 1.00 0.00 H +HETATM42881 H1 HOH B9872 49.240 7.451 -31.048 1.00 0.00 H +HETATM42882 H2 HOH B9872 10.723 55.825 17.368 1.00 0.00 H +HETATM42883 H2 HOH B9872 48.841 7.957 -32.418 1.00 0.00 H +HETATM42884 O HOH B9873 11.589 41.110 27.694 1.00 0.00 O +HETATM42885 O HOH B9873 36.828 -2.374 -13.696 1.00 0.00 O +HETATM42886 H1 HOH B9873 12.337 41.705 27.738 1.00 0.00 H +HETATM42887 H1 HOH B9873 37.533 -2.088 -13.116 1.00 0.00 H +HETATM42888 H2 HOH B9873 10.830 41.664 27.878 1.00 0.00 H +HETATM42889 H2 HOH B9873 37.275 -2.816 -14.417 1.00 0.00 H +HETATM42890 O HOH B9874 19.665 49.116 26.887 1.00 0.00 O +HETATM42891 O HOH B9874 38.104 -6.753 -31.628 1.00 0.00 O +HETATM42892 H1 HOH B9874 18.714 49.042 26.805 1.00 0.00 H +HETATM42893 H1 HOH B9874 38.595 -6.868 -30.814 1.00 0.00 H +HETATM42894 H2 HOH B9874 20.005 48.333 26.453 1.00 0.00 H +HETATM42895 H2 HOH B9874 38.021 -5.804 -31.725 1.00 0.00 H +HETATM42896 O HOH B9875 23.554 53.709 30.995 1.00 0.00 O +HETATM42897 O HOH B9875 39.709 -9.214 -32.954 1.00 0.00 O +HETATM42898 H1 HOH B9875 22.601 53.729 31.075 1.00 0.00 H +HETATM42899 H1 HOH B9875 38.986 -8.603 -32.817 1.00 0.00 H +HETATM42900 H2 HOH B9875 23.873 53.958 31.863 1.00 0.00 H +HETATM42901 H2 HOH B9875 40.315 -9.034 -32.234 1.00 0.00 H +HETATM42902 O HOH B9876 23.592 44.592 17.189 1.00 0.00 O +HETATM42903 O HOH B9876 38.098 -17.917 -33.659 1.00 0.00 O +HETATM42904 H1 HOH B9876 22.680 44.860 17.305 1.00 0.00 H +HETATM42905 H1 HOH B9876 37.549 -17.179 -33.926 1.00 0.00 H +HETATM42906 H2 HOH B9876 23.826 44.173 18.018 1.00 0.00 H +HETATM42907 H2 HOH B9876 37.510 -18.672 -33.678 1.00 0.00 H +HETATM42908 O HOH B9877 11.710 51.570 19.981 1.00 0.00 O +HETATM42909 O HOH B9877 38.648 -4.096 -31.549 1.00 0.00 O +HETATM42910 H1 HOH B9877 10.890 52.063 19.944 1.00 0.00 H +HETATM42911 H1 HOH B9877 38.603 -4.026 -30.595 1.00 0.00 H +HETATM42912 H2 HOH B9877 12.348 52.192 20.330 1.00 0.00 H +HETATM42913 H2 HOH B9877 38.737 -3.192 -31.852 1.00 0.00 H +HETATM42914 O HOH B9878 21.724 50.561 26.437 1.00 0.00 O +HETATM42915 O HOH B9878 48.202 -5.995 -26.404 1.00 0.00 O +HETATM42916 H1 HOH B9878 20.935 50.172 26.814 1.00 0.00 H +HETATM42917 H1 HOH B9878 48.316 -6.441 -27.244 1.00 0.00 H +HETATM42918 H2 HOH B9878 21.961 49.976 25.718 1.00 0.00 H +HETATM42919 H2 HOH B9878 49.021 -5.517 -26.273 1.00 0.00 H +HETATM42920 O HOH B9879 17.508 51.755 19.995 1.00 0.00 O +HETATM42921 O HOH B9879 51.339 -8.123 -15.120 1.00 0.00 O +HETATM42922 H1 HOH B9879 17.224 51.777 20.908 1.00 0.00 H +HETATM42923 H1 HOH B9879 52.176 -8.583 -15.047 1.00 0.00 H +HETATM42924 H2 HOH B9879 17.912 50.894 19.889 1.00 0.00 H +HETATM42925 H2 HOH B9879 51.541 -7.219 -14.878 1.00 0.00 H +HETATM42926 O HOH B9880 12.010 43.692 23.133 1.00 0.00 O +HETATM42927 O HOH B9880 45.123 -4.255 -39.271 1.00 0.00 O +HETATM42928 H1 HOH B9880 12.452 43.975 23.933 1.00 0.00 H +HETATM42929 H1 HOH B9880 45.394 -4.387 -38.362 1.00 0.00 H +HETATM42930 H2 HOH B9880 12.405 44.222 22.440 1.00 0.00 H +HETATM42931 H2 HOH B9880 45.534 -3.429 -39.526 1.00 0.00 H +HETATM42932 O HOH B9881 26.621 56.631 18.341 1.00 0.00 O +HETATM42933 O HOH B9881 43.673 -1.902 -25.875 1.00 0.00 O +HETATM42934 H1 HOH B9881 26.978 57.505 18.182 1.00 0.00 H +HETATM42935 H1 HOH B9881 43.441 -2.609 -25.273 1.00 0.00 H +HETATM42936 H2 HOH B9881 26.033 56.744 19.087 1.00 0.00 H +HETATM42937 H2 HOH B9881 43.870 -2.345 -26.700 1.00 0.00 H +HETATM42938 O HOH B9882 32.781 52.901 33.385 1.00 0.00 O +HETATM42939 O HOH B9882 43.648 -19.135 -29.082 1.00 0.00 O +HETATM42940 H1 HOH B9882 33.129 52.315 34.057 1.00 0.00 H +HETATM42941 H1 HOH B9882 43.815 -18.382 -29.649 1.00 0.00 H +HETATM42942 H2 HOH B9882 32.099 52.389 32.950 1.00 0.00 H +HETATM42943 H2 HOH B9882 44.213 -18.992 -28.321 1.00 0.00 H +HETATM42944 O HOH B9883 34.110 50.749 26.496 1.00 0.00 O +HETATM42945 O HOH B9883 47.958 3.253 -39.113 1.00 0.00 O +HETATM42946 H1 HOH B9883 34.524 50.989 27.325 1.00 0.00 H +HETATM42947 H1 HOH B9883 47.199 2.737 -39.384 1.00 0.00 H +HETATM42948 H2 HOH B9883 34.530 51.312 25.846 1.00 0.00 H +HETATM42949 H2 HOH B9883 48.703 2.820 -39.529 1.00 0.00 H +HETATM42950 O HOH B9884 12.060 49.055 26.523 1.00 0.00 O +HETATM42951 O HOH B9884 39.484 8.081 -37.035 1.00 0.00 O +HETATM42952 H1 HOH B9884 11.282 49.610 26.466 1.00 0.00 H +HETATM42953 H1 HOH B9884 39.161 8.936 -37.320 1.00 0.00 H +HETATM42954 H2 HOH B9884 11.821 48.257 26.051 1.00 0.00 H +HETATM42955 H2 HOH B9884 40.368 8.253 -36.713 1.00 0.00 H +HETATM42956 O HOH B9885 23.602 50.010 21.195 1.00 0.00 O +HETATM42957 O HOH B9885 37.751 1.945 -25.285 1.00 0.00 O +HETATM42958 H1 HOH B9885 24.192 50.754 21.320 1.00 0.00 H +HETATM42959 H1 HOH B9885 38.470 1.623 -25.827 1.00 0.00 H +HETATM42960 H2 HOH B9885 23.854 49.387 21.876 1.00 0.00 H +HETATM42961 H2 HOH B9885 37.935 2.877 -25.170 1.00 0.00 H +HETATM42962 O HOH B9886 20.192 51.146 29.360 1.00 0.00 O +HETATM42963 O HOH B9886 41.431 -4.108 -38.833 1.00 0.00 O +HETATM42964 H1 HOH B9886 20.941 51.736 29.271 1.00 0.00 H +HETATM42965 H1 HOH B9886 42.223 -4.544 -39.147 1.00 0.00 H +HETATM42966 H2 HOH B9886 20.470 50.339 28.926 1.00 0.00 H +HETATM42967 H2 HOH B9886 41.246 -4.525 -37.991 1.00 0.00 H +HETATM42968 O HOH B9887 16.161 44.651 27.940 1.00 0.00 O +HETATM42969 O HOH B9887 51.263 -8.535 -39.422 1.00 0.00 O +HETATM42970 H1 HOH B9887 16.075 45.322 27.262 1.00 0.00 H +HETATM42971 H1 HOH B9887 52.083 -9.012 -39.299 1.00 0.00 H +HETATM42972 H2 HOH B9887 17.008 44.829 28.348 1.00 0.00 H +HETATM42973 H2 HOH B9887 51.092 -8.127 -38.572 1.00 0.00 H +HETATM42974 O HOH B9888 13.630 53.615 21.142 1.00 0.00 O +HETATM42975 O HOH B9888 49.249 -5.128 -31.889 1.00 0.00 O +HETATM42976 H1 HOH B9888 14.312 54.229 20.871 1.00 0.00 H +HETATM42977 H1 HOH B9888 48.464 -4.816 -31.439 1.00 0.00 H +HETATM42978 H2 HOH B9888 13.554 53.742 22.088 1.00 0.00 H +HETATM42979 H2 HOH B9888 49.129 -4.855 -32.798 1.00 0.00 H +HETATM42980 O HOH B9889 23.485 45.611 23.175 1.00 0.00 O +HETATM42981 O HOH B9889 42.363 -9.777 -26.233 1.00 0.00 O +HETATM42982 H1 HOH B9889 24.402 45.426 22.973 1.00 0.00 H +HETATM42983 H1 HOH B9889 43.299 -9.974 -26.271 1.00 0.00 H +HETATM42984 H2 HOH B9889 22.996 45.221 22.451 1.00 0.00 H +HETATM42985 H2 HOH B9889 41.959 -10.588 -25.924 1.00 0.00 H +HETATM42986 O HOH B9890 30.449 47.244 25.465 1.00 0.00 O +HETATM42987 O HOH B9890 44.730 -0.456 -21.045 1.00 0.00 O +HETATM42988 H1 HOH B9890 30.559 46.545 24.820 1.00 0.00 H +HETATM42989 H1 HOH B9890 45.495 -0.790 -21.515 1.00 0.00 H +HETATM42990 H2 HOH B9890 31.127 47.882 25.245 1.00 0.00 H +HETATM42991 H2 HOH B9890 44.975 0.434 -20.790 1.00 0.00 H +HETATM42992 O HOH B9891 15.278 51.656 24.731 1.00 0.00 O +HETATM42993 O HOH B9891 44.516 0.230 -41.546 1.00 0.00 O +HETATM42994 H1 HOH B9891 16.032 52.092 25.128 1.00 0.00 H +HETATM42995 H1 HOH B9891 43.911 -0.408 -41.168 1.00 0.00 H +HETATM42996 H2 HOH B9891 14.906 51.128 25.437 1.00 0.00 H +HETATM42997 H2 HOH B9891 44.400 1.016 -41.012 1.00 0.00 H +HETATM42998 O HOH B9892 23.967 48.450 33.871 1.00 0.00 O +HETATM42999 O HOH B9892 49.072 -19.622 -38.020 1.00 0.00 O +HETATM43000 H1 HOH B9892 23.823 49.265 34.352 1.00 0.00 H +HETATM43001 H1 HOH B9892 49.889 -19.643 -37.523 1.00 0.00 H +HETATM43002 H2 HOH B9892 24.883 48.230 34.040 1.00 0.00 H +HETATM43003 H2 HOH B9892 49.346 -19.676 -38.936 1.00 0.00 H +HETATM43004 O HOH B9893 13.452 49.519 18.757 1.00 0.00 O +HETATM43005 O HOH B9893 43.759 -2.864 -33.461 1.00 0.00 O +HETATM43006 H1 HOH B9893 14.327 49.209 18.989 1.00 0.00 H +HETATM43007 H1 HOH B9893 43.740 -1.946 -33.734 1.00 0.00 H +HETATM43008 H2 HOH B9893 12.998 49.608 19.595 1.00 0.00 H +HETATM43009 H2 HOH B9893 43.625 -2.835 -32.514 1.00 0.00 H +HETATM43010 O HOH B9894 32.761 53.304 23.431 1.00 0.00 O +HETATM43011 O HOH B9894 47.489 -11.315 -42.327 1.00 0.00 O +HETATM43012 H1 HOH B9894 31.841 53.538 23.309 1.00 0.00 H +HETATM43013 H1 HOH B9894 47.101 -10.484 -42.599 1.00 0.00 H +HETATM43014 H2 HOH B9894 33.159 54.088 23.809 1.00 0.00 H +HETATM43015 H2 HOH B9894 48.433 -11.160 -42.353 1.00 0.00 H +HETATM43016 O HOH B9895 11.004 45.665 21.395 1.00 0.00 O +HETATM43017 O HOH B9895 49.683 0.520 -23.280 1.00 0.00 O +HETATM43018 H1 HOH B9895 11.566 46.407 21.172 1.00 0.00 H +HETATM43019 H1 HOH B9895 48.810 0.334 -22.936 1.00 0.00 H +HETATM43020 H2 HOH B9895 10.755 45.818 22.307 1.00 0.00 H +HETATM43021 H2 HOH B9895 49.742 -0.005 -24.079 1.00 0.00 H +HETATM43022 O HOH B9896 29.215 51.090 20.196 1.00 0.00 O +HETATM43023 O HOH B9896 44.410 -5.359 -32.633 1.00 0.00 O +HETATM43024 H1 HOH B9896 28.323 51.436 20.178 1.00 0.00 H +HETATM43025 H1 HOH B9896 43.527 -5.514 -32.296 1.00 0.00 H +HETATM43026 H2 HOH B9896 29.740 51.758 19.755 1.00 0.00 H +HETATM43027 H2 HOH B9896 44.358 -4.500 -33.053 1.00 0.00 H +HETATM43028 O HOH B9897 23.351 48.829 31.386 1.00 0.00 O +HETATM43029 O HOH B9897 50.360 -15.156 -36.409 1.00 0.00 O +HETATM43030 H1 HOH B9897 23.836 49.654 31.388 1.00 0.00 H +HETATM43031 H1 HOH B9897 50.916 -15.932 -36.478 1.00 0.00 H +HETATM43032 H2 HOH B9897 23.391 48.525 32.293 1.00 0.00 H +HETATM43033 H2 HOH B9897 50.896 -14.517 -35.939 1.00 0.00 H +HETATM43034 O HOH B9898 22.687 44.105 20.549 1.00 0.00 O +HETATM43035 O HOH B9898 50.369 -1.812 -14.303 1.00 0.00 O +HETATM43036 H1 HOH B9898 22.951 43.242 20.868 1.00 0.00 H +HETATM43037 H1 HOH B9898 50.652 -0.937 -14.572 1.00 0.00 H +HETATM43038 H2 HOH B9898 21.961 43.927 19.950 1.00 0.00 H +HETATM43039 H2 HOH B9898 50.889 -2.003 -13.523 1.00 0.00 H +HETATM43040 O HOH B9899 14.928 44.563 33.534 1.00 0.00 O +HETATM43041 O HOH B9899 50.430 -4.693 -26.284 1.00 0.00 O +HETATM43042 H1 HOH B9899 14.106 44.580 33.044 1.00 0.00 H +HETATM43043 H1 HOH B9899 50.541 -3.885 -26.785 1.00 0.00 H +HETATM43044 H2 HOH B9899 14.659 44.524 34.452 1.00 0.00 H +HETATM43045 H2 HOH B9899 51.301 -4.880 -25.934 1.00 0.00 H +HETATM43046 O HOH B9900 15.913 49.701 29.453 1.00 0.00 O +HETATM43047 O HOH B9900 43.356 -6.934 -16.377 1.00 0.00 O +HETATM43048 H1 HOH B9900 16.469 48.929 29.345 1.00 0.00 H +HETATM43049 H1 HOH B9900 43.128 -7.451 -15.604 1.00 0.00 H +HETATM43050 H2 HOH B9900 15.811 49.792 30.401 1.00 0.00 H +HETATM43051 H2 HOH B9900 44.054 -6.351 -16.080 1.00 0.00 H +HETATM43052 O HOH B9901 34.459 47.086 19.143 1.00 0.00 O +HETATM43053 O HOH B9901 49.304 -8.146 -34.834 1.00 0.00 O +HETATM43054 H1 HOH B9901 34.498 46.792 20.053 1.00 0.00 H +HETATM43055 H1 HOH B9901 48.586 -7.739 -34.348 1.00 0.00 H +HETATM43056 H2 HOH B9901 35.168 46.611 18.708 1.00 0.00 H +HETATM43057 H2 HOH B9901 49.019 -9.049 -34.971 1.00 0.00 H +HETATM43058 O HOH B9902 27.205 49.907 30.413 1.00 0.00 O +HETATM43059 O HOH B9902 40.060 -20.216 -33.993 1.00 0.00 O +HETATM43060 H1 HOH B9902 26.430 50.329 30.784 1.00 0.00 H +HETATM43061 H1 HOH B9902 40.582 -19.857 -33.276 1.00 0.00 H +HETATM43062 H2 HOH B9902 27.328 50.333 29.565 1.00 0.00 H +HETATM43063 H2 HOH B9902 39.336 -19.598 -34.096 1.00 0.00 H +HETATM43064 O HOH B9903 9.183 52.596 20.130 1.00 0.00 O +HETATM43065 O HOH B9903 38.826 -4.899 -35.150 1.00 0.00 O +HETATM43066 H1 HOH B9903 8.350 52.228 20.427 1.00 0.00 H +HETATM43067 H1 HOH B9903 38.228 -4.772 -35.886 1.00 0.00 H +HETATM43068 H2 HOH B9903 9.090 53.539 20.266 1.00 0.00 H +HETATM43069 H2 HOH B9903 38.354 -5.479 -34.554 1.00 0.00 H +HETATM43070 O HOH B9904 25.744 43.651 31.882 1.00 0.00 O +HETATM43071 O HOH B9904 49.120 -9.938 -27.724 1.00 0.00 O +HETATM43072 H1 HOH B9904 26.236 44.315 31.399 1.00 0.00 H +HETATM43073 H1 HOH B9904 49.746 -9.224 -27.604 1.00 0.00 H +HETATM43074 H2 HOH B9904 24.892 43.620 31.447 1.00 0.00 H +HETATM43075 H2 HOH B9904 49.639 -10.651 -28.099 1.00 0.00 H +HETATM43076 O HOH B9905 8.264 49.002 29.510 1.00 0.00 O +HETATM43077 O HOH B9905 41.979 -7.656 -22.343 1.00 0.00 O +HETATM43078 H1 HOH B9905 7.753 49.623 30.028 1.00 0.00 H +HETATM43079 H1 HOH B9905 41.392 -7.550 -23.092 1.00 0.00 H +HETATM43080 H2 HOH B9905 7.612 48.421 29.120 1.00 0.00 H +HETATM43081 H2 HOH B9905 42.436 -6.818 -22.276 1.00 0.00 H +HETATM43082 O HOH B9906 15.748 41.577 20.267 1.00 0.00 O +HETATM43083 O HOH B9906 37.822 -17.753 -28.125 1.00 0.00 O +HETATM43084 H1 HOH B9906 15.198 41.648 19.486 1.00 0.00 H +HETATM43085 H1 HOH B9906 37.614 -18.171 -28.961 1.00 0.00 H +HETATM43086 H2 HOH B9906 16.602 41.908 19.989 1.00 0.00 H +HETATM43087 H2 HOH B9906 38.387 -17.016 -28.360 1.00 0.00 H +HETATM43088 O HOH B9907 30.396 45.884 34.001 1.00 0.00 O +HETATM43089 O HOH B9907 48.581 -1.995 -38.434 1.00 0.00 O +HETATM43090 H1 HOH B9907 29.457 45.844 33.819 1.00 0.00 H +HETATM43091 H1 HOH B9907 48.454 -1.708 -37.530 1.00 0.00 H +HETATM43092 H2 HOH B9907 30.810 45.555 33.203 1.00 0.00 H +HETATM43093 H2 HOH B9907 49.514 -1.859 -38.600 1.00 0.00 H +HETATM43094 O HOH B9908 10.785 51.283 31.973 1.00 0.00 O +HETATM43095 O HOH B9908 46.836 -6.955 -33.514 1.00 0.00 O +HETATM43096 H1 HOH B9908 10.021 50.863 32.367 1.00 0.00 H +HETATM43097 H1 HOH B9908 47.121 -7.000 -32.602 1.00 0.00 H +HETATM43098 H2 HOH B9908 11.535 50.837 32.368 1.00 0.00 H +HETATM43099 H2 HOH B9908 46.097 -6.347 -33.505 1.00 0.00 H +HETATM43100 O HOH B9909 13.430 56.358 23.919 1.00 0.00 O +HETATM43101 O HOH B9909 40.917 -3.589 -41.901 1.00 0.00 O +HETATM43102 H1 HOH B9909 13.243 55.428 24.044 1.00 0.00 H +HETATM43103 H1 HOH B9909 41.826 -3.785 -41.672 1.00 0.00 H +HETATM43104 H2 HOH B9909 13.461 56.719 24.805 1.00 0.00 H +HETATM43105 H2 HOH B9909 40.723 -4.175 -42.632 1.00 0.00 H +HETATM43106 O HOH B9910 18.662 54.216 20.096 1.00 0.00 O +HETATM43107 O HOH B9910 41.589 -18.890 -32.306 1.00 0.00 O +HETATM43108 H1 HOH B9910 19.058 54.491 19.270 1.00 0.00 H +HETATM43109 H1 HOH B9910 42.337 -18.295 -32.262 1.00 0.00 H +HETATM43110 H2 HOH B9910 18.230 53.387 19.891 1.00 0.00 H +HETATM43111 H2 HOH B9910 40.830 -18.336 -32.122 1.00 0.00 H +HETATM43112 O HOH B9911 12.839 47.820 22.241 1.00 0.00 O +HETATM43113 O HOH B9911 49.665 -10.884 -33.113 1.00 0.00 O +HETATM43114 H1 HOH B9911 12.270 48.572 22.406 1.00 0.00 H +HETATM43115 H1 HOH B9911 48.714 -10.958 -33.195 1.00 0.00 H +HETATM43116 H2 HOH B9911 13.597 47.963 22.807 1.00 0.00 H +HETATM43117 H2 HOH B9911 50.005 -11.667 -33.547 1.00 0.00 H +HETATM43118 O HOH B9912 35.744 47.979 28.277 1.00 0.00 O +HETATM43119 O HOH B9912 49.469 -4.193 -23.230 1.00 0.00 O +HETATM43120 H1 HOH B9912 35.821 47.065 28.002 1.00 0.00 H +HETATM43121 H1 HOH B9912 49.011 -4.580 -23.976 1.00 0.00 H +HETATM43122 H2 HOH B9912 34.922 48.278 27.889 1.00 0.00 H +HETATM43123 H2 HOH B9912 49.781 -3.347 -23.554 1.00 0.00 H +HETATM43124 O HOH B9913 26.693 49.454 18.869 1.00 0.00 O +HETATM43125 O HOH B9913 41.710 -8.430 -40.019 1.00 0.00 O +HETATM43126 H1 HOH B9913 27.161 48.831 19.424 1.00 0.00 H +HETATM43127 H1 HOH B9913 40.890 -7.937 -40.056 1.00 0.00 H +HETATM43128 H2 HOH B9913 27.173 49.445 18.040 1.00 0.00 H +HETATM43129 H2 HOH B9913 42.348 -7.808 -39.670 1.00 0.00 H +HETATM43130 O HOH B9914 12.537 44.384 32.326 1.00 0.00 O +HETATM43131 O HOH B9914 51.724 -9.439 -33.563 1.00 0.00 O +HETATM43132 H1 HOH B9914 12.055 44.936 31.711 1.00 0.00 H +HETATM43133 H1 HOH B9914 50.935 -9.828 -33.186 1.00 0.00 H +HETATM43134 H2 HOH B9914 11.910 44.199 33.025 1.00 0.00 H +HETATM43135 H2 HOH B9914 51.961 -10.024 -34.282 1.00 0.00 H +HETATM43136 O HOH B9915 21.780 56.649 23.768 1.00 0.00 O +HETATM43137 O HOH B9915 47.508 -8.245 -40.005 1.00 0.00 O +HETATM43138 H1 HOH B9915 21.075 56.355 23.190 1.00 0.00 H +HETATM43139 H1 HOH B9915 47.224 -8.223 -39.092 1.00 0.00 H +HETATM43140 H2 HOH B9915 21.338 56.891 24.582 1.00 0.00 H +HETATM43141 H2 HOH B9915 47.912 -9.106 -40.111 1.00 0.00 H +HETATM43142 O HOH B9916 21.071 39.975 30.084 1.00 0.00 O +HETATM43143 O HOH B9916 46.231 -2.009 -30.827 1.00 0.00 O +HETATM43144 H1 HOH B9916 21.736 39.325 30.313 1.00 0.00 H +HETATM43145 H1 HOH B9916 45.299 -2.172 -30.684 1.00 0.00 H +HETATM43146 H2 HOH B9916 21.216 40.694 30.698 1.00 0.00 H +HETATM43147 H2 HOH B9916 46.312 -1.055 -30.822 1.00 0.00 H +HETATM43148 O HOH B9917 20.944 51.869 33.189 1.00 0.00 O +HETATM43149 O HOH B9917 52.430 0.381 -27.176 1.00 0.00 O +HETATM43150 H1 HOH B9917 20.563 52.627 33.633 1.00 0.00 H +HETATM43151 H1 HOH B9917 53.169 -0.213 -27.307 1.00 0.00 H +HETATM43152 H2 HOH B9917 21.801 51.756 33.600 1.00 0.00 H +HETATM43153 H2 HOH B9917 52.348 0.850 -28.007 1.00 0.00 H +HETATM43154 O HOH B9918 16.405 49.781 32.210 1.00 0.00 O +HETATM43155 O HOH B9918 42.010 -16.308 -36.867 1.00 0.00 O +HETATM43156 H1 HOH B9918 17.338 49.974 32.116 1.00 0.00 H +HETATM43157 H1 HOH B9918 42.452 -16.025 -36.067 1.00 0.00 H +HETATM43158 H2 HOH B9918 16.375 49.003 32.766 1.00 0.00 H +HETATM43159 H2 HOH B9918 42.405 -15.778 -37.560 1.00 0.00 H +HETATM43160 O HOH B9919 25.456 55.563 29.942 1.00 0.00 O +HETATM43161 O HOH B9919 50.527 6.383 -34.278 1.00 0.00 O +HETATM43162 H1 HOH B9919 26.215 55.515 30.523 1.00 0.00 H +HETATM43163 H1 HOH B9919 50.464 6.639 -33.357 1.00 0.00 H +HETATM43164 H2 HOH B9919 24.922 54.805 30.181 1.00 0.00 H +HETATM43165 H2 HOH B9919 50.475 5.427 -34.265 1.00 0.00 H +HETATM43166 O HOH B9920 32.558 51.722 18.716 1.00 0.00 O +HETATM43167 O HOH B9920 42.060 -10.945 -33.477 1.00 0.00 O +HETATM43168 H1 HOH B9920 32.549 52.297 19.482 1.00 0.00 H +HETATM43169 H1 HOH B9920 41.282 -10.390 -33.534 1.00 0.00 H +HETATM43170 H2 HOH B9920 33.262 51.098 18.891 1.00 0.00 H +HETATM43171 H2 HOH B9920 41.821 -11.743 -33.949 1.00 0.00 H +HETATM43172 O HOH B9921 21.462 43.125 18.348 1.00 0.00 O +HETATM43173 O HOH B9921 50.192 -8.854 -30.640 1.00 0.00 O +HETATM43174 H1 HOH B9921 22.021 42.349 18.310 1.00 0.00 H +HETATM43175 H1 HOH B9921 50.941 -8.264 -30.729 1.00 0.00 H +HETATM43176 H2 HOH B9921 21.117 43.216 17.460 1.00 0.00 H +HETATM43177 H2 HOH B9921 50.470 -9.661 -31.074 1.00 0.00 H +HETATM43178 O HOH B9922 16.147 46.992 32.782 1.00 0.00 O +HETATM43179 O HOH B9922 41.523 -0.837 -32.648 1.00 0.00 O +HETATM43180 H1 HOH B9922 16.172 46.138 33.214 1.00 0.00 H +HETATM43181 H1 HOH B9922 40.860 -0.592 -32.003 1.00 0.00 H +HETATM43182 H2 HOH B9922 15.769 46.814 31.921 1.00 0.00 H +HETATM43183 H2 HOH B9922 41.051 -1.373 -33.285 1.00 0.00 H +HETATM43184 O HOH B9923 6.750 45.868 26.496 1.00 0.00 O +HETATM43185 O HOH B9923 46.161 -15.349 -32.060 1.00 0.00 O +HETATM43186 H1 HOH B9923 6.277 46.135 25.708 1.00 0.00 H +HETATM43187 H1 HOH B9923 46.075 -14.678 -32.738 1.00 0.00 H +HETATM43188 H2 HOH B9923 7.549 46.395 26.487 1.00 0.00 H +HETATM43189 H2 HOH B9923 47.008 -15.171 -31.652 1.00 0.00 H +HETATM43190 O HOH B9924 19.595 55.346 22.646 1.00 0.00 O +HETATM43191 O HOH B9924 44.001 3.278 -29.959 1.00 0.00 O +HETATM43192 H1 HOH B9924 19.746 54.408 22.532 1.00 0.00 H +HETATM43193 H1 HOH B9924 44.792 3.748 -30.223 1.00 0.00 H +HETATM43194 H2 HOH B9924 19.011 55.584 21.926 1.00 0.00 H +HETATM43195 H2 HOH B9924 43.282 3.812 -30.296 1.00 0.00 H +HETATM43196 O HOH B9925 7.796 44.491 28.945 1.00 0.00 O +HETATM43197 O HOH B9925 43.630 -6.385 -38.858 1.00 0.00 O +HETATM43198 H1 HOH B9925 7.320 44.832 28.188 1.00 0.00 H +HETATM43199 H1 HOH B9925 44.312 -5.771 -39.129 1.00 0.00 H +HETATM43200 H2 HOH B9925 7.472 45.005 29.684 1.00 0.00 H +HETATM43201 H2 HOH B9925 43.554 -6.258 -37.912 1.00 0.00 H +HETATM43202 O HOH B9926 19.488 46.553 19.325 1.00 0.00 O +HETATM43203 O HOH B9926 44.220 -0.178 -31.488 1.00 0.00 O +HETATM43204 H1 HOH B9926 18.696 47.016 19.049 1.00 0.00 H +HETATM43205 H1 HOH B9926 43.320 -0.503 -31.523 1.00 0.00 H +HETATM43206 H2 HOH B9926 19.179 45.908 19.961 1.00 0.00 H +HETATM43207 H2 HOH B9926 44.129 0.769 -31.380 1.00 0.00 H +HETATM43208 O HOH B9927 18.719 44.940 21.519 1.00 0.00 O +HETATM43209 O HOH B9927 44.134 9.364 -38.425 1.00 0.00 O +HETATM43210 H1 HOH B9927 19.311 44.931 22.271 1.00 0.00 H +HETATM43211 H1 HOH B9927 44.888 9.630 -38.952 1.00 0.00 H +HETATM43212 H2 HOH B9927 18.026 44.322 21.752 1.00 0.00 H +HETATM43213 H2 HOH B9927 44.290 9.760 -37.568 1.00 0.00 H +HETATM43214 O HOH B9928 14.795 45.252 22.603 1.00 0.00 O +HETATM43215 O HOH B9928 39.666 7.070 -33.192 1.00 0.00 O +HETATM43216 H1 HOH B9928 14.479 45.485 21.730 1.00 0.00 H +HETATM43217 H1 HOH B9928 40.601 6.862 -33.190 1.00 0.00 H +HETATM43218 H2 HOH B9928 15.047 44.332 22.530 1.00 0.00 H +HETATM43219 H2 HOH B9928 39.628 8.001 -33.410 1.00 0.00 H +HETATM43220 O HOH B9929 8.875 55.298 20.065 1.00 0.00 O +HETATM43221 O HOH B9929 45.278 -8.344 -35.269 1.00 0.00 O +HETATM43222 H1 HOH B9929 9.264 55.956 19.489 1.00 0.00 H +HETATM43223 H1 HOH B9929 46.032 -7.908 -34.872 1.00 0.00 H +HETATM43224 H2 HOH B9929 9.428 55.306 20.846 1.00 0.00 H +HETATM43225 H2 HOH B9929 44.906 -8.872 -34.563 1.00 0.00 H +HETATM43226 O HOH B9930 18.484 41.866 26.463 1.00 0.00 O +HETATM43227 O HOH B9930 52.035 -16.557 -24.097 1.00 0.00 O +HETATM43228 H1 HOH B9930 19.262 41.370 26.719 1.00 0.00 H +HETATM43229 H1 HOH B9930 52.738 -15.907 -24.100 1.00 0.00 H +HETATM43230 H2 HOH B9930 18.267 42.388 27.235 1.00 0.00 H +HETATM43231 H2 HOH B9930 51.825 -16.679 -23.171 1.00 0.00 H +HETATM43232 O HOH B9931 6.243 54.557 19.288 1.00 0.00 O +HETATM43233 O HOH B9931 47.273 -12.059 -19.538 1.00 0.00 O +HETATM43234 H1 HOH B9931 5.614 55.268 19.407 1.00 0.00 H +HETATM43235 H1 HOH B9931 47.548 -12.692 -18.874 1.00 0.00 H +HETATM43236 H2 HOH B9931 7.094 54.957 19.465 1.00 0.00 H +HETATM43237 H2 HOH B9931 47.559 -11.213 -19.194 1.00 0.00 H +HETATM43238 O HOH B9932 25.714 42.846 18.273 1.00 0.00 O +HETATM43239 O HOH B9932 43.452 -10.481 -41.243 1.00 0.00 O +HETATM43240 H1 HOH B9932 26.061 42.162 17.700 1.00 0.00 H +HETATM43241 H1 HOH B9932 44.327 -10.791 -41.011 1.00 0.00 H +HETATM43242 H2 HOH B9932 24.853 42.522 18.538 1.00 0.00 H +HETATM43243 H2 HOH B9932 42.998 -10.392 -40.405 1.00 0.00 H +HETATM43244 O HOH B9933 6.410 56.501 32.772 1.00 0.00 O +HETATM43245 O HOH B9933 43.095 -10.632 -16.656 1.00 0.00 O +HETATM43246 H1 HOH B9933 5.806 56.067 33.375 1.00 0.00 H +HETATM43247 H1 HOH B9933 42.707 -10.035 -16.016 1.00 0.00 H +HETATM43248 H2 HOH B9933 5.935 57.276 32.473 1.00 0.00 H +HETATM43249 H2 HOH B9933 43.497 -10.058 -17.307 1.00 0.00 H +HETATM43250 O HOH B9934 16.061 41.258 32.577 1.00 0.00 O +HETATM43251 O HOH B9934 49.116 -11.826 -25.363 1.00 0.00 O +HETATM43252 H1 HOH B9934 16.227 41.286 33.520 1.00 0.00 H +HETATM43253 H1 HOH B9934 48.200 -11.713 -25.107 1.00 0.00 H +HETATM43254 H2 HOH B9934 16.336 42.118 32.260 1.00 0.00 H +HETATM43255 H2 HOH B9934 49.346 -11.006 -25.800 1.00 0.00 H +HETATM43256 O HOH B9935 31.966 48.335 31.562 1.00 0.00 O +HETATM43257 O HOH B9935 41.020 -10.349 -21.601 1.00 0.00 O +HETATM43258 H1 HOH B9935 31.560 49.202 31.582 1.00 0.00 H +HETATM43259 H1 HOH B9935 40.116 -10.102 -21.407 1.00 0.00 H +HETATM43260 H2 HOH B9935 31.228 47.725 31.555 1.00 0.00 H +HETATM43261 H2 HOH B9935 41.510 -9.529 -21.546 1.00 0.00 H +HETATM43262 O HOH B9936 19.272 40.257 18.702 1.00 0.00 O +HETATM43263 O HOH B9936 51.327 -6.540 -21.636 1.00 0.00 O +HETATM43264 H1 HOH B9936 18.491 40.034 18.196 1.00 0.00 H +HETATM43265 H1 HOH B9936 50.557 -5.974 -21.692 1.00 0.00 H +HETATM43266 H2 HOH B9936 19.277 41.214 18.728 1.00 0.00 H +HETATM43267 H2 HOH B9936 51.373 -6.792 -20.714 1.00 0.00 H +HETATM43268 O HOH B9937 8.802 40.397 21.429 1.00 0.00 O +HETATM43269 O HOH B9937 41.004 -14.335 -38.605 1.00 0.00 O +HETATM43270 H1 HOH B9937 9.757 40.464 21.423 1.00 0.00 H +HETATM43271 H1 HOH B9937 41.566 -13.593 -38.828 1.00 0.00 H +HETATM43272 H2 HOH B9937 8.506 41.222 21.813 1.00 0.00 H +HETATM43273 H2 HOH B9937 40.755 -14.182 -37.693 1.00 0.00 H +HETATM43274 O HOH B9938 18.579 41.119 29.390 1.00 0.00 O +HETATM43275 O HOH B9938 51.827 -7.402 -18.818 1.00 0.00 O +HETATM43276 H1 HOH B9938 19.202 40.419 29.587 1.00 0.00 H +HETATM43277 H1 HOH B9938 52.580 -7.805 -18.386 1.00 0.00 H +HETATM43278 H2 HOH B9938 17.735 40.778 29.685 1.00 0.00 H +HETATM43279 H2 HOH B9938 51.136 -8.063 -18.762 1.00 0.00 H +HETATM43280 O HOH B9939 22.294 52.097 18.052 1.00 0.00 O +HETATM43281 O HOH B9939 43.508 5.842 -19.434 1.00 0.00 O +HETATM43282 H1 HOH B9939 21.772 52.852 17.779 1.00 0.00 H +HETATM43283 H1 HOH B9939 44.157 6.044 -20.108 1.00 0.00 H +HETATM43284 H2 HOH B9939 21.860 51.779 18.844 1.00 0.00 H +HETATM43285 H2 HOH B9939 42.701 5.675 -19.921 1.00 0.00 H +HETATM43286 O HOH B9940 20.129 52.666 22.727 1.00 0.00 O +HETATM43287 O HOH B9940 50.604 -5.021 -19.190 1.00 0.00 O +HETATM43288 H1 HOH B9940 20.001 52.488 23.659 1.00 0.00 H +HETATM43289 H1 HOH B9940 51.259 -4.467 -19.615 1.00 0.00 H +HETATM43290 H2 HOH B9940 19.246 52.655 22.357 1.00 0.00 H +HETATM43291 H2 HOH B9940 51.115 -5.688 -18.732 1.00 0.00 H +HETATM43292 O HOH B9941 24.654 54.512 22.461 1.00 0.00 O +HETATM43293 O HOH B9941 52.687 -15.895 -39.451 1.00 0.00 O +HETATM43294 H1 HOH B9941 24.807 55.355 22.887 1.00 0.00 H +HETATM43295 H1 HOH B9941 52.951 -16.758 -39.132 1.00 0.00 H +HETATM43296 H2 HOH B9941 24.450 53.914 23.180 1.00 0.00 H +HETATM43297 H2 HOH B9941 51.961 -16.073 -40.050 1.00 0.00 H +HETATM43298 O HOH B9942 32.981 40.124 29.688 1.00 0.00 O +HETATM43299 O HOH B9942 47.771 -7.136 -19.664 1.00 0.00 O +HETATM43300 H1 HOH B9942 33.138 39.487 30.385 1.00 0.00 H +HETATM43301 H1 HOH B9942 48.424 -7.029 -20.356 1.00 0.00 H +HETATM43302 H2 HOH B9942 33.565 40.854 29.894 1.00 0.00 H +HETATM43303 H2 HOH B9942 47.456 -6.249 -19.492 1.00 0.00 H +HETATM43304 O HOH B9943 30.848 54.680 18.208 1.00 0.00 O +HETATM43305 O HOH B9943 44.928 -15.437 -26.466 1.00 0.00 O +HETATM43306 H1 HOH B9943 30.946 53.900 17.661 1.00 0.00 H +HETATM43307 H1 HOH B9943 44.106 -15.420 -26.956 1.00 0.00 H +HETATM43308 H2 HOH B9943 30.065 55.115 17.867 1.00 0.00 H +HETATM43309 H2 HOH B9943 44.659 -15.476 -25.548 1.00 0.00 H +HETATM43310 O HOH B9944 13.986 43.992 18.715 1.00 0.00 O +HETATM43311 O HOH B9944 45.913 -10.299 -30.547 1.00 0.00 O +HETATM43312 H1 HOH B9944 14.077 44.635 19.418 1.00 0.00 H +HETATM43313 H1 HOH B9944 46.469 -11.071 -30.655 1.00 0.00 H +HETATM43314 H2 HOH B9944 13.165 43.538 18.909 1.00 0.00 H +HETATM43315 H2 HOH B9944 45.811 -10.208 -29.599 1.00 0.00 H +HETATM43316 O HOH B9945 27.994 54.444 25.543 1.00 0.00 O +HETATM43317 O HOH B9945 47.148 -9.531 -18.512 1.00 0.00 O +HETATM43318 H1 HOH B9945 27.368 54.480 26.266 1.00 0.00 H +HETATM43319 H1 HOH B9945 47.403 -8.698 -18.910 1.00 0.00 H +HETATM43320 H2 HOH B9945 28.766 54.906 25.871 1.00 0.00 H +HETATM43321 H2 HOH B9945 46.382 -9.811 -19.013 1.00 0.00 H +HETATM43322 O HOH B9946 9.069 45.995 18.760 1.00 0.00 O +HETATM43323 O HOH B9946 48.460 -14.090 -17.289 1.00 0.00 O +HETATM43324 H1 HOH B9946 9.631 46.662 18.365 1.00 0.00 H +HETATM43325 H1 HOH B9946 47.850 -13.386 -17.071 1.00 0.00 H +HETATM43326 H2 HOH B9946 9.604 45.613 19.456 1.00 0.00 H +HETATM43327 H2 HOH B9946 47.918 -14.754 -17.715 1.00 0.00 H +HETATM43328 O HOH B9947 23.887 52.412 24.291 1.00 0.00 O +HETATM43329 O HOH B9947 51.524 -0.779 -18.279 1.00 0.00 O +HETATM43330 H1 HOH B9947 23.335 51.784 23.825 1.00 0.00 H +HETATM43331 H1 HOH B9947 51.216 -1.348 -17.574 1.00 0.00 H +HETATM43332 H2 HOH B9947 23.287 52.864 24.884 1.00 0.00 H +HETATM43333 H2 HOH B9947 52.478 -0.796 -18.202 1.00 0.00 H +HETATM43334 O HOH B9948 5.765 43.373 22.692 1.00 0.00 O +HETATM43335 O HOH B9948 47.938 -2.348 -24.670 1.00 0.00 O +HETATM43336 H1 HOH B9948 5.620 42.459 22.450 1.00 0.00 H +HETATM43337 H1 HOH B9948 47.228 -2.399 -25.310 1.00 0.00 H +HETATM43338 H2 HOH B9948 5.701 43.381 23.647 1.00 0.00 H +HETATM43339 H2 HOH B9948 48.588 -1.776 -25.078 1.00 0.00 H +HETATM43340 O HOH B9949 14.112 52.471 29.630 1.00 0.00 O +HETATM43341 O HOH B9949 38.671 -7.313 -17.536 1.00 0.00 O +HETATM43342 H1 HOH B9949 14.386 53.025 28.900 1.00 0.00 H +HETATM43343 H1 HOH B9949 39.163 -7.461 -18.343 1.00 0.00 H +HETATM43344 H2 HOH B9949 14.877 51.927 29.819 1.00 0.00 H +HETATM43345 H2 HOH B9949 38.360 -8.182 -17.281 1.00 0.00 H +HETATM43346 O HOH B9950 24.115 47.842 18.462 1.00 0.00 O +HETATM43347 O HOH B9950 50.308 9.053 -16.444 1.00 0.00 O +HETATM43348 H1 HOH B9950 24.828 48.196 18.993 1.00 0.00 H +HETATM43349 H1 HOH B9950 51.001 9.586 -16.835 1.00 0.00 H +HETATM43350 H2 HOH B9950 23.679 48.614 18.100 1.00 0.00 H +HETATM43351 H2 HOH B9950 49.966 9.591 -15.730 1.00 0.00 H +HETATM43352 O HOH B9951 14.714 40.990 18.030 1.00 0.00 O +HETATM43353 O HOH B9951 41.302 3.434 -43.063 1.00 0.00 O +HETATM43354 H1 HOH B9951 14.030 40.320 18.006 1.00 0.00 H +HETATM43355 H1 HOH B9951 41.723 3.683 -42.240 1.00 0.00 H +HETATM43356 H2 HOH B9951 14.301 41.768 17.657 1.00 0.00 H +HETATM43357 H2 HOH B9951 42.012 3.079 -43.597 1.00 0.00 H +HETATM43358 O HOH B9952 18.461 56.675 30.720 1.00 0.00 O +HETATM43359 O HOH B9952 38.656 -1.918 -41.712 1.00 0.00 O +HETATM43360 H1 HOH B9952 18.093 55.795 30.792 1.00 0.00 H +HETATM43361 H1 HOH B9952 38.785 -0.970 -41.683 1.00 0.00 H +HETATM43362 H2 HOH B9952 17.822 57.160 30.197 1.00 0.00 H +HETATM43363 H2 HOH B9952 39.501 -2.267 -41.993 1.00 0.00 H +HETATM43364 O HOH B9953 20.299 47.610 22.210 1.00 0.00 O +HETATM43365 O HOH B9953 41.292 -12.011 -24.893 1.00 0.00 O +HETATM43366 H1 HOH B9953 20.991 47.489 21.560 1.00 0.00 H +HETATM43367 H1 HOH B9953 41.891 -12.307 -24.207 1.00 0.00 H +HETATM43368 H2 HOH B9953 20.028 46.721 22.439 1.00 0.00 H +HETATM43369 H2 HOH B9953 40.817 -12.800 -25.153 1.00 0.00 H +HETATM43370 O HOH B9954 17.871 46.160 24.732 1.00 0.00 O +HETATM43371 O HOH B9954 41.539 -13.922 -19.969 1.00 0.00 O +HETATM43372 H1 HOH B9954 18.692 45.733 24.489 1.00 0.00 H +HETATM43373 H1 HOH B9954 41.492 -14.878 -19.984 1.00 0.00 H +HETATM43374 H2 HOH B9954 17.205 45.716 24.207 1.00 0.00 H +HETATM43375 H2 HOH B9954 40.886 -13.639 -20.608 1.00 0.00 H +HETATM43376 O HOH B9955 30.589 54.931 23.270 1.00 0.00 O +HETATM43377 O HOH B9955 39.183 -7.404 -39.870 1.00 0.00 O +HETATM43378 H1 HOH B9955 29.700 55.158 22.996 1.00 0.00 H +HETATM43379 H1 HOH B9955 38.350 -7.772 -39.573 1.00 0.00 H +HETATM43380 H2 HOH B9955 31.120 55.684 23.012 1.00 0.00 H +HETATM43381 H2 HOH B9955 39.090 -6.461 -39.734 1.00 0.00 H +HETATM43382 O HOH B9956 25.005 47.360 29.647 1.00 0.00 O +HETATM43383 O HOH B9956 47.708 -17.898 -17.490 1.00 0.00 O +HETATM43384 H1 HOH B9956 25.192 47.793 28.814 1.00 0.00 H +HETATM43385 H1 HOH B9956 47.523 -17.844 -16.553 1.00 0.00 H +HETATM43386 H2 HOH B9956 24.608 48.042 30.189 1.00 0.00 H +HETATM43387 H2 HOH B9956 47.303 -17.114 -17.861 1.00 0.00 H +HETATM43388 O HOH B9957 29.065 47.914 31.455 1.00 0.00 O +HETATM43389 O HOH B9957 39.101 -10.583 -15.998 1.00 0.00 O +HETATM43390 H1 HOH B9957 28.691 48.282 30.654 1.00 0.00 H +HETATM43391 H1 HOH B9957 39.337 -11.469 -16.272 1.00 0.00 H +HETATM43392 H2 HOH B9957 28.699 47.031 31.507 1.00 0.00 H +HETATM43393 H2 HOH B9957 39.726 -10.371 -15.305 1.00 0.00 H +HETATM43394 O HOH B9958 33.107 43.808 27.508 1.00 0.00 O +HETATM43395 O HOH B9958 44.778 9.503 -20.641 1.00 0.00 O +HETATM43396 H1 HOH B9958 32.965 44.108 26.611 1.00 0.00 H +HETATM43397 H1 HOH B9958 45.563 10.048 -20.591 1.00 0.00 H +HETATM43398 H2 HOH B9958 33.342 42.884 27.419 1.00 0.00 H +HETATM43399 H2 HOH B9958 44.796 9.136 -21.525 1.00 0.00 H +HETATM43400 O HOH B9959 29.470 47.725 27.988 1.00 0.00 O +HETATM43401 O HOH B9959 45.918 -3.264 -16.909 1.00 0.00 O +HETATM43402 H1 HOH B9959 28.893 48.299 27.485 1.00 0.00 H +HETATM43403 H1 HOH B9959 46.241 -3.802 -17.633 1.00 0.00 H +HETATM43404 H2 HOH B9959 30.131 47.438 27.358 1.00 0.00 H +HETATM43405 H2 HOH B9959 46.163 -2.370 -17.147 1.00 0.00 H +HETATM43406 O HOH B9960 29.768 41.164 27.797 1.00 0.00 O +HETATM43407 O HOH B9960 41.324 -13.625 -15.180 1.00 0.00 O +HETATM43408 H1 HOH B9960 28.852 41.283 28.047 1.00 0.00 H +HETATM43409 H1 HOH B9960 41.901 -13.402 -15.910 1.00 0.00 H +HETATM43410 H2 HOH B9960 29.738 40.556 27.059 1.00 0.00 H +HETATM43411 H2 HOH B9960 41.858 -13.479 -14.399 1.00 0.00 H +HETATM43412 O HOH B9961 25.016 51.838 18.563 1.00 0.00 O +HETATM43413 O HOH B9961 44.651 -10.086 -19.742 1.00 0.00 O +HETATM43414 H1 HOH B9961 24.073 51.933 18.428 1.00 0.00 H +HETATM43415 H1 HOH B9961 43.993 -9.493 -19.379 1.00 0.00 H +HETATM43416 H2 HOH B9961 25.189 50.911 18.396 1.00 0.00 H +HETATM43417 H2 HOH B9961 44.165 -10.882 -19.958 1.00 0.00 H +HETATM43418 O HOH B9962 24.251 44.704 29.363 1.00 0.00 O +HETATM43419 O HOH B9962 38.264 -10.998 -30.490 1.00 0.00 O +HETATM43420 H1 HOH B9962 24.821 44.297 28.710 1.00 0.00 H +HETATM43421 H1 HOH B9962 37.753 -10.377 -29.972 1.00 0.00 H +HETATM43422 H2 HOH B9962 24.625 45.575 29.499 1.00 0.00 H +HETATM43423 H2 HOH B9962 37.612 -11.579 -30.880 1.00 0.00 H +HETATM43424 O HOH B9963 33.389 42.599 20.804 1.00 0.00 O +HETATM43425 O HOH B9963 45.748 -18.423 -39.733 1.00 0.00 O +HETATM43426 H1 HOH B9963 33.844 41.832 20.456 1.00 0.00 H +HETATM43427 H1 HOH B9963 45.198 -18.352 -40.514 1.00 0.00 H +HETATM43428 H2 HOH B9963 32.669 42.749 20.192 1.00 0.00 H +HETATM43429 H2 HOH B9963 46.602 -18.092 -40.011 1.00 0.00 H +HETATM43430 O HOH B9964 21.498 46.831 17.515 1.00 0.00 O +HETATM43431 O HOH B9964 51.185 5.364 -16.859 1.00 0.00 O +HETATM43432 H1 HOH B9964 20.831 46.666 18.182 1.00 0.00 H +HETATM43433 H1 HOH B9964 50.450 4.811 -17.123 1.00 0.00 H +HETATM43434 H2 HOH B9964 22.085 47.471 17.916 1.00 0.00 H +HETATM43435 H2 HOH B9964 51.718 5.448 -17.650 1.00 0.00 H +HETATM43436 O HOH B9965 31.568 45.250 31.623 1.00 0.00 O +HETATM43437 O HOH B9965 42.783 -13.046 -17.604 1.00 0.00 O +HETATM43438 H1 HOH B9965 31.787 45.653 30.783 1.00 0.00 H +HETATM43439 H1 HOH B9965 42.302 -13.160 -18.423 1.00 0.00 H +HETATM43440 H2 HOH B9965 31.391 44.334 31.411 1.00 0.00 H +HETATM43441 H2 HOH B9965 42.902 -12.100 -17.525 1.00 0.00 H +HETATM43442 O HOH B9966 31.079 46.784 22.354 1.00 0.00 O +HETATM43443 O HOH B9966 49.939 -9.366 -18.145 1.00 0.00 O +HETATM43444 H1 HOH B9966 30.514 46.021 22.233 1.00 0.00 H +HETATM43445 H1 HOH B9966 49.101 -9.500 -18.587 1.00 0.00 H +HETATM43446 H2 HOH B9966 31.392 46.993 21.473 1.00 0.00 H +HETATM43447 H2 HOH B9966 50.238 -10.248 -17.925 1.00 0.00 H +HETATM43448 O HOH B9967 22.336 46.820 20.741 1.00 0.00 O +HETATM43449 O HOH B9967 40.785 -8.717 -28.027 1.00 0.00 O +HETATM43450 H1 HOH B9967 22.825 47.329 20.094 1.00 0.00 H +HETATM43451 H1 HOH B9967 40.021 -9.137 -27.633 1.00 0.00 H +HETATM43452 H2 HOH B9967 22.413 45.914 20.441 1.00 0.00 H +HETATM43453 H2 HOH B9967 41.535 -9.163 -27.632 1.00 0.00 H +HETATM43454 O HOH B9968 11.059 48.739 30.201 1.00 0.00 O +HETATM43455 O HOH B9968 51.933 -2.340 -24.495 1.00 0.00 O +HETATM43456 H1 HOH B9968 10.173 48.658 30.553 1.00 0.00 H +HETATM43457 H1 HOH B9968 52.098 -1.652 -25.141 1.00 0.00 H +HETATM43458 H2 HOH B9968 11.035 49.537 29.672 1.00 0.00 H +HETATM43459 H2 HOH B9968 52.295 -3.132 -24.891 1.00 0.00 H +HETATM43460 O HOH B9969 35.161 40.514 20.231 1.00 0.00 O +HETATM43461 O HOH B9969 47.051 -18.772 -20.781 1.00 0.00 O +HETATM43462 H1 HOH B9969 35.824 40.577 19.544 1.00 0.00 H +HETATM43463 H1 HOH B9969 47.426 -18.891 -19.908 1.00 0.00 H +HETATM43464 H2 HOH B9969 34.771 39.648 20.109 1.00 0.00 H +HETATM43465 H2 HOH B9969 47.801 -18.566 -21.339 1.00 0.00 H +HETATM43466 O HOH B9970 24.749 51.135 30.691 1.00 0.00 O +HETATM43467 O HOH B9970 40.002 -18.151 -20.553 1.00 0.00 O +HETATM43468 H1 HOH B9970 24.359 51.213 29.820 1.00 0.00 H +HETATM43469 H1 HOH B9970 40.673 -17.599 -20.150 1.00 0.00 H +HETATM43470 H2 HOH B9970 24.391 51.874 31.182 1.00 0.00 H +HETATM43471 H2 HOH B9970 39.382 -17.532 -20.937 1.00 0.00 H +HETATM43472 O HOH B9971 6.187 43.251 18.961 1.00 0.00 O +HETATM43473 O HOH B9971 43.430 -3.642 -36.081 1.00 0.00 O +HETATM43474 H1 HOH B9971 6.532 43.756 18.225 1.00 0.00 H +HETATM43475 H1 HOH B9971 43.243 -4.572 -35.956 1.00 0.00 H +HETATM43476 H2 HOH B9971 5.248 43.184 18.787 1.00 0.00 H +HETATM43477 H2 HOH B9971 43.461 -3.281 -35.195 1.00 0.00 H +HETATM43478 O HOH B9972 25.457 51.976 21.695 1.00 0.00 O +HETATM43479 O HOH B9972 45.174 -5.341 -15.154 1.00 0.00 O +HETATM43480 H1 HOH B9972 25.916 52.136 22.519 1.00 0.00 H +HETATM43481 H1 HOH B9972 45.597 -4.576 -15.545 1.00 0.00 H +HETATM43482 H2 HOH B9972 25.183 52.844 21.400 1.00 0.00 H +HETATM43483 H2 HOH B9972 44.688 -4.991 -14.407 1.00 0.00 H +HETATM43484 O HOH B9973 31.189 50.946 32.330 1.00 0.00 O +HETATM43485 O HOH B9973 37.403 -19.560 -14.209 1.00 0.00 O +HETATM43486 H1 HOH B9973 30.747 50.411 32.989 1.00 0.00 H +HETATM43487 H1 HOH B9973 38.203 -19.114 -13.931 1.00 0.00 H +HETATM43488 H2 HOH B9973 30.487 51.456 31.925 1.00 0.00 H +HETATM43489 H2 HOH B9973 36.736 -18.873 -14.217 1.00 0.00 H +HETATM43490 O HOH B9974 7.324 54.377 22.509 1.00 0.00 O +HETATM43491 O HOH B9974 48.359 -7.972 -24.187 1.00 0.00 O +HETATM43492 H1 HOH B9974 6.702 54.327 21.782 1.00 0.00 H +HETATM43493 H1 HOH B9974 47.857 -8.762 -24.384 1.00 0.00 H +HETATM43494 H2 HOH B9974 7.390 53.478 22.830 1.00 0.00 H +HETATM43495 H2 HOH B9974 48.280 -7.435 -24.976 1.00 0.00 H +HETATM43496 O HOH B9975 26.895 40.570 25.438 1.00 0.00 O +HETATM43497 O HOH B9975 38.667 7.770 -14.575 1.00 0.00 O +HETATM43498 H1 HOH B9975 27.028 40.914 26.321 1.00 0.00 H +HETATM43499 H1 HOH B9975 38.894 7.576 -15.485 1.00 0.00 H +HETATM43500 H2 HOH B9975 26.220 39.899 25.542 1.00 0.00 H +HETATM43501 H2 HOH B9975 38.533 8.717 -14.558 1.00 0.00 H +HETATM43502 O HOH B9976 28.991 44.859 28.670 1.00 0.00 O +HETATM43503 O HOH B9976 44.451 -0.907 -14.272 1.00 0.00 O +HETATM43504 H1 HOH B9976 29.393 45.695 28.432 1.00 0.00 H +HETATM43505 H1 HOH B9976 44.688 -1.421 -13.500 1.00 0.00 H +HETATM43506 H2 HOH B9976 29.732 44.279 28.848 1.00 0.00 H +HETATM43507 H2 HOH B9976 43.856 -0.235 -13.940 1.00 0.00 H +HETATM43508 O HOH B9977 5.802 51.647 28.461 1.00 0.00 O +HETATM43509 O HOH B9977 46.440 -15.676 -18.439 1.00 0.00 O +HETATM43510 H1 HOH B9977 6.069 51.419 29.351 1.00 0.00 H +HETATM43511 H1 HOH B9977 45.541 -15.613 -18.116 1.00 0.00 H +HETATM43512 H2 HOH B9977 6.528 52.167 28.118 1.00 0.00 H +HETATM43513 H2 HOH B9977 46.350 -15.722 -19.391 1.00 0.00 H +HETATM43514 O HOH B9978 22.282 49.383 23.955 1.00 0.00 O +HETATM43515 O HOH B9978 43.787 -8.778 -13.628 1.00 0.00 O +HETATM43516 H1 HOH B9978 21.914 48.916 23.204 1.00 0.00 H +HETATM43517 H1 HOH B9978 44.735 -8.648 -13.620 1.00 0.00 H +HETATM43518 H2 HOH B9978 23.186 49.075 24.010 1.00 0.00 H +HETATM43519 H2 HOH B9978 43.618 -9.364 -12.890 1.00 0.00 H +HETATM43520 O HOH B9979 5.659 46.149 24.144 1.00 0.00 O +HETATM43521 O HOH B9979 43.039 -11.939 -20.606 1.00 0.00 O +HETATM43522 H1 HOH B9979 5.081 45.708 23.520 1.00 0.00 H +HETATM43523 H1 HOH B9979 42.632 -12.797 -20.488 1.00 0.00 H +HETATM43524 H2 HOH B9979 6.337 46.551 23.600 1.00 0.00 H +HETATM43525 H2 HOH B9979 42.526 -11.523 -21.299 1.00 0.00 H +HETATM43526 O HOH B9980 11.039 41.453 30.956 1.00 0.00 O +HETATM43527 O HOH B9980 41.587 -17.700 -13.493 1.00 0.00 O +HETATM43528 H1 HOH B9980 11.981 41.360 30.809 1.00 0.00 H +HETATM43529 H1 HOH B9980 41.031 -17.772 -12.718 1.00 0.00 H +HETATM43530 H2 HOH B9980 10.748 42.059 30.275 1.00 0.00 H +HETATM43531 H2 HOH B9980 41.103 -18.158 -14.180 1.00 0.00 H +HETATM43532 O HOH B9981 17.669 43.603 17.164 1.00 0.00 O +HETATM43533 O HOH B9981 48.662 -5.784 -39.904 1.00 0.00 O +HETATM43534 H1 HOH B9981 17.077 44.326 16.957 1.00 0.00 H +HETATM43535 H1 HOH B9981 49.058 -5.509 -40.730 1.00 0.00 H +HETATM43536 H2 HOH B9981 18.344 43.644 16.486 1.00 0.00 H +HETATM43537 H2 HOH B9981 48.230 -6.613 -40.109 1.00 0.00 H +HETATM43538 O HOH B9982 26.862 41.544 27.905 1.00 0.00 O +HETATM43539 O HOH B9982 50.286 -18.542 -18.817 1.00 0.00 O +HETATM43540 H1 HOH B9982 26.685 41.562 28.845 1.00 0.00 H +HETATM43541 H1 HOH B9982 50.927 -18.635 -18.112 1.00 0.00 H +HETATM43542 H2 HOH B9982 26.726 42.447 27.618 1.00 0.00 H +HETATM43543 H2 HOH B9982 49.519 -18.156 -18.394 1.00 0.00 H +HETATM43544 O HOH B9983 27.745 46.038 33.316 1.00 0.00 O +HETATM43545 O HOH B9983 44.848 -9.354 -22.344 1.00 0.00 O +HETATM43546 H1 HOH B9983 27.204 46.632 33.836 1.00 0.00 H +HETATM43547 H1 HOH B9983 43.924 -9.197 -22.538 1.00 0.00 H +HETATM43548 H2 HOH B9983 27.309 45.998 32.465 1.00 0.00 H +HETATM43549 H2 HOH B9983 44.856 -9.642 -21.431 1.00 0.00 H +HETATM43550 O HOH B9984 33.623 41.358 26.151 1.00 0.00 O +HETATM43551 O HOH B9984 43.817 -3.033 -19.555 1.00 0.00 O +HETATM43552 H1 HOH B9984 33.297 40.588 26.616 1.00 0.00 H +HETATM43553 H1 HOH B9984 44.697 -3.118 -19.189 1.00 0.00 H +HETATM43554 H2 HOH B9984 33.214 41.308 25.287 1.00 0.00 H +HETATM43555 H2 HOH B9984 43.603 -2.105 -19.454 1.00 0.00 H +HETATM43556 O HOH B9985 35.660 49.170 24.202 1.00 0.00 O +HETATM43557 O HOH B9985 42.839 -12.180 -37.759 1.00 0.00 O +HETATM43558 H1 HOH B9985 34.724 49.068 24.374 1.00 0.00 H +HETATM43559 H1 HOH B9985 42.270 -11.428 -37.594 1.00 0.00 H +HETATM43560 H2 HOH B9985 35.800 48.725 23.367 1.00 0.00 H +HETATM43561 H2 HOH B9985 43.597 -12.037 -37.193 1.00 0.00 H +HETATM43562 O HOH B9986 17.768 47.270 29.077 1.00 0.00 O +HETATM43563 O HOH B9986 40.523 -1.333 -36.654 1.00 0.00 O +HETATM43564 H1 HOH B9986 18.708 47.245 28.898 1.00 0.00 H +HETATM43565 H1 HOH B9986 40.920 -0.488 -36.441 1.00 0.00 H +HETATM43566 H2 HOH B9986 17.595 46.464 29.563 1.00 0.00 H +HETATM43567 H2 HOH B9986 41.037 -1.660 -37.392 1.00 0.00 H +HETATM43568 O HOH B9987 27.885 52.176 28.338 1.00 0.00 O +HETATM43569 O HOH B9987 36.506 8.947 -41.928 1.00 0.00 O +HETATM43570 H1 HOH B9987 27.380 52.968 28.154 1.00 0.00 H +HETATM43571 H1 HOH B9987 36.806 9.459 -42.679 1.00 0.00 H +HETATM43572 H2 HOH B9987 27.836 51.667 27.529 1.00 0.00 H +HETATM43573 H2 HOH B9987 36.666 8.037 -42.178 1.00 0.00 H +HETATM43574 O HOH B9988 8.265 48.741 25.489 1.00 0.00 O +HETATM43575 O HOH B9988 42.537 -15.616 -27.674 1.00 0.00 O +HETATM43576 H1 HOH B9988 8.688 48.943 26.324 1.00 0.00 H +HETATM43577 H1 HOH B9988 42.055 -15.064 -28.289 1.00 0.00 H +HETATM43578 H2 HOH B9988 7.399 49.142 25.556 1.00 0.00 H +HETATM43579 H2 HOH B9988 41.910 -15.801 -26.975 1.00 0.00 H +HETATM43580 O HOH B9989 33.132 45.772 29.531 1.00 0.00 O +HETATM43581 O HOH B9989 50.879 -11.907 -17.812 1.00 0.00 O +HETATM43582 H1 HOH B9989 33.263 44.947 29.063 1.00 0.00 H +HETATM43583 H1 HOH B9989 50.165 -12.540 -17.741 1.00 0.00 H +HETATM43584 H2 HOH B9989 33.061 46.431 28.840 1.00 0.00 H +HETATM43585 H2 HOH B9989 51.350 -11.982 -16.982 1.00 0.00 H +HETATM43586 O HOH B9990 11.694 43.319 20.190 1.00 0.00 O +HETATM43587 O HOH B9990 51.780 -3.351 -36.232 1.00 0.00 O +HETATM43588 H1 HOH B9990 11.341 44.183 20.404 1.00 0.00 H +HETATM43589 H1 HOH B9990 51.075 -3.645 -36.810 1.00 0.00 H +HETATM43590 H2 HOH B9990 11.004 42.900 19.675 1.00 0.00 H +HETATM43591 H2 HOH B9990 51.338 -3.109 -35.418 1.00 0.00 H +HETATM43592 O HOH B9991 25.791 43.063 24.029 1.00 0.00 O +HETATM43593 O HOH B9991 37.245 -10.525 -17.939 1.00 0.00 O +HETATM43594 H1 HOH B9991 26.417 42.497 24.482 1.00 0.00 H +HETATM43595 H1 HOH B9991 37.954 -10.649 -17.308 1.00 0.00 H +HETATM43596 H2 HOH B9991 25.057 43.144 24.637 1.00 0.00 H +HETATM43597 H2 HOH B9991 37.681 -10.218 -18.733 1.00 0.00 H +HETATM43598 O HOH B9992 11.515 50.095 22.219 1.00 0.00 O +HETATM43599 O HOH B9992 51.071 -20.025 -29.916 1.00 0.00 O +HETATM43600 H1 HOH B9992 11.264 50.651 22.957 1.00 0.00 H +HETATM43601 H1 HOH B9992 51.736 -20.675 -29.687 1.00 0.00 H +HETATM43602 H2 HOH B9992 11.501 50.680 21.462 1.00 0.00 H +HETATM43603 H2 HOH B9992 51.216 -19.306 -29.302 1.00 0.00 H +HETATM43604 O HOH B9993 21.580 55.759 17.530 1.00 0.00 O +HETATM43605 O HOH B9993 50.024 -1.991 -32.405 1.00 0.00 O +HETATM43606 H1 HOH B9993 20.698 55.421 17.683 1.00 0.00 H +HETATM43607 H1 HOH B9993 49.999 -2.043 -31.450 1.00 0.00 H +HETATM43608 H2 HOH B9993 22.019 55.067 17.035 1.00 0.00 H +HETATM43609 H2 HOH B9993 49.915 -2.897 -32.697 1.00 0.00 H +HETATM43610 O HOH B9994 27.793 47.582 25.490 1.00 0.00 O +HETATM43611 O HOH B9994 40.743 -16.180 -16.272 1.00 0.00 O +HETATM43612 H1 HOH B9994 28.707 47.298 25.458 1.00 0.00 H +HETATM43613 H1 HOH B9994 39.815 -16.045 -16.463 1.00 0.00 H +HETATM43614 H2 HOH B9994 27.756 48.338 24.904 1.00 0.00 H +HETATM43615 H2 HOH B9994 40.977 -15.456 -15.692 1.00 0.00 H +HETATM43616 O HOH B9995 30.015 50.712 24.093 1.00 0.00 O +HETATM43617 O HOH B9995 40.196 -7.425 -19.800 1.00 0.00 O +HETATM43618 H1 HOH B9995 30.323 51.159 24.881 1.00 0.00 H +HETATM43619 H1 HOH B9995 40.155 -6.479 -19.658 1.00 0.00 H +HETATM43620 H2 HOH B9995 30.727 50.820 23.462 1.00 0.00 H +HETATM43621 H2 HOH B9995 40.512 -7.518 -20.699 1.00 0.00 H +HETATM43622 O HOH B9996 32.739 47.737 27.614 1.00 0.00 O +HETATM43623 O HOH B9996 50.261 2.957 -32.979 1.00 0.00 O +HETATM43624 H1 HOH B9996 32.298 48.474 28.037 1.00 0.00 H +HETATM43625 H1 HOH B9996 50.449 3.422 -33.795 1.00 0.00 H +HETATM43626 H2 HOH B9996 32.914 48.042 26.723 1.00 0.00 H +HETATM43627 H2 HOH B9996 50.384 2.033 -33.196 1.00 0.00 H +HETATM43628 O HOH B9997 30.059 48.047 17.021 1.00 0.00 O +HETATM43629 O HOH B9997 50.944 -8.131 -26.811 1.00 0.00 O +HETATM43630 H1 HOH B9997 30.628 48.647 16.539 1.00 0.00 H +HETATM43631 H1 HOH B9997 50.563 -7.373 -26.367 1.00 0.00 H +HETATM43632 H2 HOH B9997 30.578 47.783 17.781 1.00 0.00 H +HETATM43633 H2 HOH B9997 51.801 -8.244 -26.400 1.00 0.00 H +HETATM43634 O HOH B9998 26.074 45.539 22.806 1.00 0.00 O +HETATM43635 O HOH B9998 45.344 -2.922 -42.501 1.00 0.00 O +HETATM43636 H1 HOH B9998 26.318 44.753 23.294 1.00 0.00 H +HETATM43637 H1 HOH B9998 46.109 -3.297 -42.937 1.00 0.00 H +HETATM43638 H2 HOH B9998 26.909 45.914 22.523 1.00 0.00 H +HETATM43639 H2 HOH B9998 45.706 -2.425 -41.767 1.00 0.00 H +HETATM43640 O HOH B9999 20.699 42.924 28.828 1.00 0.00 O +HETATM43641 O HOH B9999 45.271 7.641 -18.173 1.00 0.00 O +HETATM43642 H1 HOH B9999 21.559 42.516 28.725 1.00 0.00 H +HETATM43643 H1 HOH B9999 45.085 7.391 -19.078 1.00 0.00 H +HETATM43644 H2 HOH B9999 20.205 42.310 29.372 1.00 0.00 H +HETATM43645 H2 HOH B9999 46.018 8.236 -18.237 1.00 0.00 H +CONECT 4826 4827 4828 +CONECT 4827 4826 +CONECT 4828 4826 +CONECT 4829 4830 4831 +CONECT 4830 4829 +CONECT 4831 4829 +CONECT 4832 4833 4834 +CONECT 4833 4832 +CONECT 4834 4832 +CONECT 4835 4836 4837 +CONECT 4836 4835 +CONECT 4837 4835 +CONECT 4838 4839 4840 +CONECT 4839 4838 +CONECT 4840 4838 +CONECT 4841 4842 4843 +CONECT 4842 4841 +CONECT 4843 4841 +CONECT 4844 4845 4846 +CONECT 4845 4844 +CONECT 4846 4844 +CONECT 4847 4848 4849 +CONECT 4848 4847 +CONECT 4849 4847 +CONECT 4850 4851 4852 +CONECT 4851 4850 +CONECT 4852 4850 +CONECT 4853 4854 4855 +CONECT 4854 4853 +CONECT 4855 4853 +CONECT 4856 4857 4858 +CONECT 4857 4856 +CONECT 4858 4856 +CONECT 4859 4860 4861 +CONECT 4860 4859 +CONECT 4861 4859 +CONECT 4862 4863 4864 +CONECT 4863 4862 +CONECT 4864 4862 +CONECT 4865 4866 4867 +CONECT 4866 4865 +CONECT 4867 4865 +CONECT 4868 4869 4870 +CONECT 4869 4868 +CONECT 4870 4868 +CONECT 4871 4872 4873 +CONECT 4872 4871 +CONECT 4873 4871 +CONECT 4874 4875 4876 +CONECT 4875 4874 +CONECT 4876 4874 +CONECT 4877 4878 4879 +CONECT 4878 4877 +CONECT 4879 4877 +CONECT 4880 4881 4882 +CONECT 4881 4880 +CONECT 4882 4880 +CONECT 4883 4884 4885 +CONECT 4884 4883 +CONECT 4885 4883 +CONECT 4886 4887 4888 +CONECT 4887 4886 +CONECT 4888 4886 +CONECT 4889 4890 4891 +CONECT 4890 4889 +CONECT 4891 4889 +CONECT 4892 4893 4894 +CONECT 4893 4892 +CONECT 4894 4892 +CONECT 4895 4896 4897 +CONECT 4896 4895 +CONECT 4897 4895 +CONECT 4898 4899 4900 +CONECT 4899 4898 +CONECT 4900 4898 +CONECT 4901 4902 4903 +CONECT 4902 4901 +CONECT 4903 4901 +CONECT 4904 4905 4906 +CONECT 4905 4904 +CONECT 4906 4904 +CONECT 4907 4908 4909 +CONECT 4908 4907 +CONECT 4909 4907 +CONECT 4910 4911 4912 +CONECT 4911 4910 +CONECT 4912 4910 +CONECT 4913 4914 4915 +CONECT 4914 4913 +CONECT 4915 4913 +CONECT 4916 4917 4918 +CONECT 4917 4916 +CONECT 4918 4916 +CONECT 4919 4920 4921 +CONECT 4920 4919 +CONECT 4921 4919 +CONECT 4922 4923 4924 +CONECT 4923 4922 +CONECT 4924 4922 +CONECT 4925 4926 4927 +CONECT 4926 4925 +CONECT 4927 4925 +CONECT 4928 4929 4930 +CONECT 4929 4928 +CONECT 4930 4928 +CONECT 4931 4932 4933 +CONECT 4932 4931 +CONECT 4933 4931 +CONECT 4934 4935 4936 +CONECT 4935 4934 +CONECT 4936 4934 +CONECT 4937 4938 4939 +CONECT 4938 4937 +CONECT 4939 4937 +CONECT 4940 4941 4942 +CONECT 4941 4940 +CONECT 4942 4940 +CONECT 4943 4944 4945 +CONECT 4944 4943 +CONECT 4945 4943 +CONECT 4946 4947 4948 +CONECT 4947 4946 +CONECT 4948 4946 +CONECT 4949 4950 4951 +CONECT 4950 4949 +CONECT 4951 4949 +CONECT 4952 4953 4954 +CONECT 4953 4952 +CONECT 4954 4952 +CONECT 4955 4956 4957 +CONECT 4956 4955 +CONECT 4957 4955 +CONECT 4958 4959 4960 +CONECT 4959 4958 +CONECT 4960 4958 +CONECT 4961 4962 4963 +CONECT 4962 4961 +CONECT 4963 4961 +CONECT 4964 4965 4966 +CONECT 4965 4964 +CONECT 4966 4964 +CONECT 4967 4968 4969 +CONECT 4968 4967 +CONECT 4969 4967 +CONECT 4970 4971 4972 +CONECT 4971 4970 +CONECT 4972 4970 +CONECT 4973 4974 4975 +CONECT 4974 4973 +CONECT 4975 4973 +CONECT 4976 4977 4978 +CONECT 4977 4976 +CONECT 4978 4976 +CONECT 4979 4980 4981 +CONECT 4980 4979 +CONECT 4981 4979 +CONECT 4982 4983 4984 +CONECT 4983 4982 +CONECT 4984 4982 +CONECT 4985 4986 4987 +CONECT 4986 4985 +CONECT 4987 4985 +CONECT 4988 4989 4990 +CONECT 4989 4988 +CONECT 4990 4988 +CONECT 4991 4992 4993 +CONECT 4992 4991 +CONECT 4993 4991 +CONECT 4994 4995 4996 +CONECT 4995 4994 +CONECT 4996 4994 +CONECT 4997 4998 4999 +CONECT 4998 4997 +CONECT 4999 4997 +CONECT 5000 5001 5002 +CONECT 5001 5000 +CONECT 5002 5000 +CONECT 5003 5004 5005 +CONECT 5004 5003 +CONECT 5005 5003 +CONECT 5006 5007 5008 +CONECT 5007 5006 +CONECT 5008 5006 +CONECT 5009 5010 5011 +CONECT 5010 5009 +CONECT 5011 5009 +CONECT 5012 5013 5014 +CONECT 5013 5012 +CONECT 5014 5012 +CONECT 5015 5016 5017 +CONECT 5016 5015 +CONECT 5017 5015 +CONECT 5018 5019 5020 +CONECT 5019 5018 +CONECT 5020 5018 +CONECT 5021 5022 5023 +CONECT 5022 5021 +CONECT 5023 5021 +CONECT 5024 5025 5026 +CONECT 5025 5024 +CONECT 5026 5024 +CONECT 5027 5028 5029 +CONECT 5028 5027 +CONECT 5029 5027 +CONECT 5030 5031 5032 +CONECT 5031 5030 +CONECT 5032 5030 +CONECT 5033 5034 5035 +CONECT 5034 5033 +CONECT 5035 5033 +CONECT 5036 5037 5038 +CONECT 5037 5036 +CONECT 5038 5036 +CONECT 5039 5040 5041 +CONECT 5040 5039 +CONECT 5041 5039 +CONECT 5042 5043 5044 +CONECT 5043 5042 +CONECT 5044 5042 +CONECT 5045 5046 5047 +CONECT 5046 5045 +CONECT 5047 5045 +CONECT 5048 5049 5050 +CONECT 5049 5048 +CONECT 5050 5048 +CONECT 5051 5052 5053 +CONECT 5052 5051 +CONECT 5053 5051 +CONECT 5054 5055 5056 +CONECT 5055 5054 +CONECT 5056 5054 +CONECT 5057 5058 5059 +CONECT 5058 5057 +CONECT 5059 5057 +CONECT 5060 5061 5062 +CONECT 5061 5060 +CONECT 5062 5060 +CONECT 5063 5064 5065 +CONECT 5064 5063 +CONECT 5065 5063 +CONECT 5066 5067 5068 +CONECT 5067 5066 +CONECT 5068 5066 +CONECT 5069 5070 5071 +CONECT 5070 5069 +CONECT 5071 5069 +CONECT 5072 5073 5074 +CONECT 5073 5072 +CONECT 5074 5072 +CONECT 5075 5076 5077 +CONECT 5076 5075 +CONECT 5077 5075 +CONECT 5078 5079 5080 +CONECT 5079 5078 +CONECT 5080 5078 +CONECT 5081 5082 5083 +CONECT 5082 5081 +CONECT 5083 5081 +CONECT 5084 5085 5086 +CONECT 5085 5084 +CONECT 5086 5084 +CONECT 5087 5088 5089 +CONECT 5088 5087 +CONECT 5089 5087 +CONECT 5090 5091 5092 +CONECT 5091 5090 +CONECT 5092 5090 +CONECT 5093 5094 5095 +CONECT 5094 5093 +CONECT 5095 5093 +CONECT 5096 5097 5098 +CONECT 5097 5096 +CONECT 5098 5096 +CONECT 5099 5100 5101 +CONECT 5100 5099 +CONECT 5101 5099 +CONECT 5102 5103 5104 +CONECT 5103 5102 +CONECT 5104 5102 +CONECT 5105 5106 5107 +CONECT 5106 5105 +CONECT 5107 5105 +CONECT 5108 5109 5110 +CONECT 5109 5108 +CONECT 5110 5108 +CONECT 5111 5112 5113 +CONECT 5112 5111 +CONECT 5113 5111 +CONECT 5114 5115 5116 +CONECT 5115 5114 +CONECT 5116 5114 +CONECT 5117 5118 5119 +CONECT 5118 5117 +CONECT 5119 5117 +CONECT 5120 5121 5122 +CONECT 5121 5120 +CONECT 5122 5120 +CONECT 5123 5124 5125 +CONECT 5124 5123 +CONECT 5125 5123 +CONECT 5126 5127 5128 +CONECT 5127 5126 +CONECT 5128 5126 +CONECT 5129 5130 5131 +CONECT 5130 5129 +CONECT 5131 5129 +CONECT 5132 5133 5134 +CONECT 5133 5132 +CONECT 5134 5132 +CONECT 5135 5136 5137 +CONECT 5136 5135 +CONECT 5137 5135 +CONECT 5138 5139 5140 +CONECT 5139 5138 +CONECT 5140 5138 +CONECT 5141 5142 5143 +CONECT 5142 5141 +CONECT 5143 5141 +CONECT 5144 5145 5146 +CONECT 5145 5144 +CONECT 5146 5144 +CONECT 5147 5148 5149 +CONECT 5148 5147 +CONECT 5149 5147 +CONECT 5150 5151 5152 +CONECT 5151 5150 +CONECT 5152 5150 +CONECT 5153 5154 5155 +CONECT 5154 5153 +CONECT 5155 5153 +CONECT 5156 5157 5158 +CONECT 5157 5156 +CONECT 5158 5156 +CONECT 5159 5160 5161 +CONECT 5160 5159 +CONECT 5161 5159 +CONECT 5162 5163 5164 +CONECT 5163 5162 +CONECT 5164 5162 +CONECT 5165 5166 5167 +CONECT 5166 5165 +CONECT 5167 5165 +CONECT 5168 5169 5170 +CONECT 5169 5168 +CONECT 5170 5168 +CONECT 5171 5172 5173 +CONECT 5172 5171 +CONECT 5173 5171 +CONECT 5174 5175 5176 +CONECT 5175 5174 +CONECT 5176 5174 +CONECT 5177 5178 5179 +CONECT 5178 5177 +CONECT 5179 5177 +CONECT 5180 5181 5182 +CONECT 5181 5180 +CONECT 5182 5180 +CONECT 5183 5184 5185 +CONECT 5184 5183 +CONECT 5185 5183 +CONECT 5186 5187 5188 +CONECT 5187 5186 +CONECT 5188 5186 +CONECT 5189 5190 5191 +CONECT 5190 5189 +CONECT 5191 5189 +CONECT 5192 5193 5194 +CONECT 5193 5192 +CONECT 5194 5192 +CONECT 5195 5196 5197 +CONECT 5196 5195 +CONECT 5197 5195 +CONECT 5198 5199 5200 +CONECT 5199 5198 +CONECT 5200 5198 +CONECT 5201 5202 5203 +CONECT 5202 5201 +CONECT 5203 5201 +CONECT 5204 5205 5206 +CONECT 5205 5204 +CONECT 5206 5204 +CONECT 5207 5208 5209 +CONECT 5208 5207 +CONECT 5209 5207 +CONECT 5210 5211 5212 +CONECT 5211 5210 +CONECT 5212 5210 +CONECT 5213 5214 5215 +CONECT 5214 5213 +CONECT 5215 5213 +CONECT 5216 5217 5218 +CONECT 5217 5216 +CONECT 5218 5216 +CONECT 5219 5220 5221 +CONECT 5220 5219 +CONECT 5221 5219 +CONECT 5222 5223 5224 +CONECT 5223 5222 +CONECT 5224 5222 +CONECT 5225 5226 5227 +CONECT 5226 5225 +CONECT 5227 5225 +CONECT 5228 5229 5230 +CONECT 5229 5228 +CONECT 5230 5228 +CONECT 5231 5232 5233 +CONECT 5232 5231 +CONECT 5233 5231 +CONECT 5234 5235 5236 +CONECT 5235 5234 +CONECT 5236 5234 +CONECT 5237 5238 5239 +CONECT 5238 5237 +CONECT 5239 5237 +CONECT 5240 5241 5242 +CONECT 5241 5240 +CONECT 5242 5240 +CONECT 5243 5244 5245 +CONECT 5244 5243 +CONECT 5245 5243 +CONECT 5246 5247 5248 +CONECT 5247 5246 +CONECT 5248 5246 +CONECT 5249 5250 5251 +CONECT 5250 5249 +CONECT 5251 5249 +CONECT 5252 5253 5254 +CONECT 5253 5252 +CONECT 5254 5252 +CONECT 5255 5256 5257 +CONECT 5256 5255 +CONECT 5257 5255 +CONECT 5258 5259 5260 +CONECT 5259 5258 +CONECT 5260 5258 +CONECT 5261 5262 5263 +CONECT 5262 5261 +CONECT 5263 5261 +CONECT 5264 5265 5266 +CONECT 5265 5264 +CONECT 5266 5264 +CONECT 5267 5268 5269 +CONECT 5268 5267 +CONECT 5269 5267 +CONECT 5270 5271 5272 +CONECT 5271 5270 +CONECT 5272 5270 +CONECT 5273 5274 5275 +CONECT 5274 5273 +CONECT 5275 5273 +CONECT 5276 5277 5278 +CONECT 5277 5276 +CONECT 5278 5276 +CONECT 5279 5280 5281 +CONECT 5280 5279 +CONECT 5281 5279 +CONECT 5282 5283 5284 +CONECT 5283 5282 +CONECT 5284 5282 +CONECT 5285 5286 5287 +CONECT 5286 5285 +CONECT 5287 5285 +CONECT 5288 5289 5290 +CONECT 5289 5288 +CONECT 5290 5288 +CONECT 5291 5292 5293 +CONECT 5292 5291 +CONECT 5293 5291 +CONECT 5294 5295 5296 +CONECT 5295 5294 +CONECT 5296 5294 +CONECT 5297 5298 5299 +CONECT 5298 5297 +CONECT 5299 5297 +CONECT 5300 5301 5302 +CONECT 5301 5300 +CONECT 5302 5300 +CONECT 5303 5304 5305 +CONECT 5304 5303 +CONECT 5305 5303 +CONECT 5306 5307 5308 +CONECT 5307 5306 +CONECT 5308 5306 +CONECT 5309 5310 5311 +CONECT 5310 5309 +CONECT 5311 5309 +CONECT 5312 5313 5314 +CONECT 5313 5312 +CONECT 5314 5312 +CONECT 5315 5316 5317 +CONECT 5316 5315 +CONECT 5317 5315 +CONECT 5318 5319 5320 +CONECT 5319 5318 +CONECT 5320 5318 +CONECT 5321 5322 5323 +CONECT 5322 5321 +CONECT 5323 5321 +CONECT 5324 5325 5326 +CONECT 5325 5324 +CONECT 5326 5324 +CONECT 5327 5328 5329 +CONECT 5328 5327 +CONECT 5329 5327 +CONECT 5330 5331 5332 +CONECT 5331 5330 +CONECT 5332 5330 +CONECT 5333 5334 5335 +CONECT 5334 5333 +CONECT 5335 5333 +CONECT 5336 5337 5338 +CONECT 5337 5336 +CONECT 5338 5336 +CONECT 5339 5340 5341 +CONECT 5340 5339 +CONECT 5341 5339 +CONECT 5342 5343 5344 +CONECT 5343 5342 +CONECT 5344 5342 +CONECT 5345 5346 5347 +CONECT 5346 5345 +CONECT 5347 5345 +CONECT 5348 5349 5350 +CONECT 5349 5348 +CONECT 5350 5348 +CONECT 5351 5352 5353 +CONECT 5352 5351 +CONECT 5353 5351 +CONECT 5354 5355 5356 +CONECT 5355 5354 +CONECT 5356 5354 +CONECT 5357 5358 5359 +CONECT 5358 5357 +CONECT 5359 5357 +CONECT 5360 5361 5362 +CONECT 5361 5360 +CONECT 5362 5360 +CONECT 5363 5364 5365 +CONECT 5364 5363 +CONECT 5365 5363 +CONECT 5366 5367 5368 +CONECT 5367 5366 +CONECT 5368 5366 +CONECT 5369 5370 5371 +CONECT 5370 5369 +CONECT 5371 5369 +CONECT 5372 5373 5374 +CONECT 5373 5372 +CONECT 5374 5372 +CONECT 5375 5376 5377 +CONECT 5376 5375 +CONECT 5377 5375 +CONECT 5378 5379 5380 +CONECT 5379 5378 +CONECT 5380 5378 +CONECT 5381 5382 5383 +CONECT 5382 5381 +CONECT 5383 5381 +CONECT 5384 5385 5386 +CONECT 5385 5384 +CONECT 5386 5384 +CONECT 5387 5388 5389 +CONECT 5388 5387 +CONECT 5389 5387 +CONECT 5390 5391 5392 +CONECT 5391 5390 +CONECT 5392 5390 +CONECT 5393 5394 5395 +CONECT 5394 5393 +CONECT 5395 5393 +CONECT 5396 5397 5398 +CONECT 5397 5396 +CONECT 5398 5396 +CONECT 5399 5400 5401 +CONECT 5400 5399 +CONECT 5401 5399 +CONECT 5402 5403 5404 +CONECT 5403 5402 +CONECT 5404 5402 +CONECT 5405 5406 5407 +CONECT 5406 5405 +CONECT 5407 5405 +CONECT 5408 5409 5410 +CONECT 5409 5408 +CONECT 5410 5408 +CONECT 5411 5412 5413 +CONECT 5412 5411 +CONECT 5413 5411 +CONECT 5414 5415 5416 +CONECT 5415 5414 +CONECT 5416 5414 +CONECT 5417 5418 5419 +CONECT 5418 5417 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8158 8154 +CONECT 8159 8161 8163 +CONECT 8160 8162 8164 +CONECT 8161 8159 +CONECT 8162 8160 +CONECT 8163 8159 +CONECT 8164 8160 +CONECT 8165 8167 8169 +CONECT 8166 8168 8170 +CONECT 8167 8165 +CONECT 8168 8166 +CONECT 8169 8165 +CONECT 8170 8166 +CONECT 8171 8173 8175 +CONECT 8172 8174 8176 +CONECT 8173 8171 +CONECT 8174 8172 +CONECT 8175 8171 +CONECT 8176 8172 +CONECT 8177 8179 8181 +CONECT 8178 8180 8182 +CONECT 8179 8177 +CONECT 8180 8178 +CONECT 8181 8177 +CONECT 8182 8178 +CONECT 8183 8185 8187 +CONECT 8184 8186 8188 +CONECT 8185 8183 +CONECT 8186 8184 +CONECT 8187 8183 +CONECT 8188 8184 +CONECT 8189 8191 8193 +CONECT 8190 8192 8194 +CONECT 8191 8189 +CONECT 8192 8190 +CONECT 8193 8189 +CONECT 8194 8190 +CONECT 8195 8197 8199 +CONECT 8196 8198 8200 +CONECT 8197 8195 +CONECT 8198 8196 +CONECT 8199 8195 +CONECT 8200 8196 +CONECT 8201 8203 8205 +CONECT 8202 8204 8206 +CONECT 8203 8201 +CONECT 8204 8202 +CONECT 8205 8201 +CONECT 8206 8202 +CONECT 8207 8209 8211 +CONECT 8208 8210 8212 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8312 8314 +CONECT 8311 8309 +CONECT 8312 8310 +CONECT 8313 8309 +CONECT 8314 8310 +CONECT 8315 8317 8319 +CONECT 8316 8318 8320 +CONECT 8317 8315 +CONECT 8318 8316 +CONECT 8319 8315 +CONECT 8320 8316 +CONECT 8321 8323 8325 +CONECT 8322 8324 8326 +CONECT 8323 8321 +CONECT 8324 8322 +CONECT 8325 8321 +CONECT 8326 8322 +CONECT 8327 8329 8331 +CONECT 8328 8330 8332 +CONECT 8329 8327 +CONECT 8330 8328 +CONECT 8331 8327 +CONECT 8332 8328 +CONECT 8333 8335 8337 +CONECT 8334 8336 8338 +CONECT 8335 8333 +CONECT 8336 8334 +CONECT 8337 8333 +CONECT 8338 8334 +CONECT 8339 8341 8343 +CONECT 8340 8342 8344 +CONECT 8341 8339 +CONECT 8342 8340 +CONECT 8343 8339 +CONECT 8344 8340 +CONECT 8345 8347 8349 +CONECT 8346 8348 8350 +CONECT 8347 8345 +CONECT 8348 8346 +CONECT 8349 8345 +CONECT 8350 8346 +CONECT 8351 8353 8355 +CONECT 8352 8354 8356 +CONECT 8353 8351 +CONECT 8354 8352 +CONECT 8355 8351 +CONECT 8356 8352 +CONECT 8357 8359 8361 +CONECT 8358 8360 8362 +CONECT 8359 8357 +CONECT 8360 8358 +CONECT 8361 8357 +CONECT 8362 8358 +CONECT 8363 8365 8367 +CONECT 8364 8366 8368 +CONECT 8365 8363 +CONECT 8366 8364 +CONECT 8367 8363 +CONECT 8368 8364 +CONECT 8369 8371 8373 +CONECT 8370 8372 8374 +CONECT 8371 8369 +CONECT 8372 8370 +CONECT 8373 8369 +CONECT 8374 8370 +CONECT 8375 8377 8379 +CONECT 8376 8378 8380 +CONECT 8377 8375 +CONECT 8378 8376 +CONECT 8379 8375 +CONECT 8380 8376 +CONECT 8381 8383 8385 +CONECT 8382 8384 8386 +CONECT 8383 8381 +CONECT 8384 8382 +CONECT 8385 8381 +CONECT 8386 8382 +CONECT 8387 8389 8391 +CONECT 8388 8390 8392 +CONECT 8389 8387 +CONECT 8390 8388 +CONECT 8391 8387 +CONECT 8392 8388 +CONECT 8393 8395 8397 +CONECT 8394 8396 8398 +CONECT 8395 8393 +CONECT 8396 8394 +CONECT 8397 8393 +CONECT 8398 8394 +CONECT 8399 8401 8403 +CONECT 8400 8402 8404 +CONECT 8401 8399 +CONECT 8402 8400 +CONECT 8403 8399 +CONECT 8404 8400 +CONECT 8405 8407 8409 +CONECT 8406 8408 8410 +CONECT 8407 8405 +CONECT 8408 8406 +CONECT 8409 8405 +CONECT 8410 8406 +CONECT 8411 8413 8415 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8460 +CONECT 8463 8459 +CONECT 8464 8460 +CONECT 8465 8467 8469 +CONECT 8466 8468 8470 +CONECT 8467 8465 +CONECT 8468 8466 +CONECT 8469 8465 +CONECT 8470 8466 +CONECT 8471 8473 8475 +CONECT 8472 8474 8476 +CONECT 8473 8471 +CONECT 8474 8472 +CONECT 8475 8471 +CONECT 8476 8472 +CONECT 8477 8479 8481 +CONECT 8478 8480 8482 +CONECT 8479 8477 +CONECT 8480 8478 +CONECT 8481 8477 +CONECT 8482 8478 +CONECT 8483 8485 8487 +CONECT 8484 8486 8488 +CONECT 8485 8483 +CONECT 8486 8484 +CONECT 8487 8483 +CONECT 8488 8484 +CONECT 8489 8491 8493 +CONECT 8490 8492 8494 +CONECT 8491 8489 +CONECT 8492 8490 +CONECT 8493 8489 +CONECT 8494 8490 +CONECT 8495 8497 8499 +CONECT 8496 8498 8500 +CONECT 8497 8495 +CONECT 8498 8496 +CONECT 8499 8495 +CONECT 8500 8496 +CONECT 8501 8503 8505 +CONECT 8502 8504 8506 +CONECT 8503 8501 +CONECT 8504 8502 +CONECT 8505 8501 +CONECT 8506 8502 +CONECT 8507 8509 8511 +CONECT 8508 8510 8512 +CONECT 8509 8507 +CONECT 8510 8508 +CONECT 8511 8507 +CONECT 8512 8508 +CONECT 8513 8515 8517 +CONECT 8514 8516 8518 +CONECT 8515 8513 +CONECT 8516 8514 +CONECT 8517 8513 +CONECT 8518 8514 +CONECT 8519 8521 8523 +CONECT 8520 8522 8524 +CONECT 8521 8519 +CONECT 8522 8520 +CONECT 8523 8519 +CONECT 8524 8520 +CONECT 8525 8527 8529 +CONECT 8526 8528 8530 +CONECT 8527 8525 +CONECT 8528 8526 +CONECT 8529 8525 +CONECT 8530 8526 +CONECT 8531 8533 8535 +CONECT 8532 8534 8536 +CONECT 8533 8531 +CONECT 8534 8532 +CONECT 8535 8531 +CONECT 8536 8532 +CONECT 8537 8539 8541 +CONECT 8538 8540 8542 +CONECT 8539 8537 +CONECT 8540 8538 +CONECT 8541 8537 +CONECT 8542 8538 +CONECT 8543 8545 8547 +CONECT 8544 8546 8548 +CONECT 8545 8543 +CONECT 8546 8544 +CONECT 8547 8543 +CONECT 8548 8544 +CONECT 8549 8551 8553 +CONECT 8550 8552 8554 +CONECT 8551 8549 +CONECT 8552 8550 +CONECT 8553 8549 +CONECT 8554 8550 +CONECT 8555 8557 8559 +CONECT 8556 8558 8560 +CONECT 8557 8555 +CONECT 8558 8556 +CONECT 8559 8555 +CONECT 8560 8556 +CONECT 8561 8563 8565 +CONECT 8562 8564 8566 +CONECT 8563 8561 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8665 8663 +CONECT 8666 8664 +CONECT 8667 8663 +CONECT 8668 8664 +CONECT 8669 8671 8673 +CONECT 8670 8672 8674 +CONECT 8671 8669 +CONECT 8672 8670 +CONECT 8673 8669 +CONECT 8674 8670 +CONECT 8675 8677 8679 +CONECT 8676 8678 8680 +CONECT 8677 8675 +CONECT 8678 8676 +CONECT 8679 8675 +CONECT 8680 8676 +CONECT 8681 8683 8685 +CONECT 8682 8684 8686 +CONECT 8683 8681 +CONECT 8684 8682 +CONECT 8685 8681 +CONECT 8686 8682 +CONECT 8687 8689 8691 +CONECT 8688 8690 8692 +CONECT 8689 8687 +CONECT 8690 8688 +CONECT 8691 8687 +CONECT 8692 8688 +CONECT 8693 8695 8697 +CONECT 8694 8696 8698 +CONECT 8695 8693 +CONECT 8696 8694 +CONECT 8697 8693 +CONECT 8698 8694 +CONECT 8699 8701 8703 +CONECT 8700 8702 8704 +CONECT 8701 8699 +CONECT 8702 8700 +CONECT 8703 8699 +CONECT 8704 8700 +CONECT 8705 8707 8709 +CONECT 8706 8708 8710 +CONECT 8707 8705 +CONECT 8708 8706 +CONECT 8709 8705 +CONECT 8710 8706 +CONECT 8711 8713 8715 +CONECT 8712 8714 8716 +CONECT 8713 8711 +CONECT 8714 8712 +CONECT 8715 8711 +CONECT 8716 8712 +CONECT 8717 8719 8721 +CONECT 8718 8720 8722 +CONECT 8719 8717 +CONECT 8720 8718 +CONECT 8721 8717 +CONECT 8722 8718 +CONECT 8723 8725 8727 +CONECT 8724 8726 8728 +CONECT 8725 8723 +CONECT 8726 8724 +CONECT 8727 8723 +CONECT 8728 8724 +CONECT 8729 8731 8733 +CONECT 8730 8732 8734 +CONECT 8731 8729 +CONECT 8732 8730 +CONECT 8733 8729 +CONECT 8734 8730 +CONECT 8735 8737 8739 +CONECT 8736 8738 8740 +CONECT 8737 8735 +CONECT 8738 8736 +CONECT 8739 8735 +CONECT 8740 8736 +CONECT 8741 8743 8745 +CONECT 8742 8744 8746 +CONECT 8743 8741 +CONECT 8744 8742 +CONECT 8745 8741 +CONECT 8746 8742 +CONECT 8747 8749 8751 +CONECT 8748 8750 8752 +CONECT 8749 8747 +CONECT 8750 8748 +CONECT 8751 8747 +CONECT 8752 8748 +CONECT 8753 8755 8757 +CONECT 8754 8756 8758 +CONECT 8755 8753 +CONECT 8756 8754 +CONECT 8757 8753 +CONECT 8758 8754 +CONECT 8759 8761 8763 +CONECT 8760 8762 8764 +CONECT 8761 8759 +CONECT 8762 8760 +CONECT 8763 8759 +CONECT 8764 8760 +CONECT 8765 8767 8769 +CONECT 8766 8768 8770 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8870 8872 +CONECT 8869 8867 +CONECT 8870 8868 +CONECT 8871 8867 +CONECT 8872 8868 +CONECT 8873 8875 8877 +CONECT 8874 8876 8878 +CONECT 8875 8873 +CONECT 8876 8874 +CONECT 8877 8873 +CONECT 8878 8874 +CONECT 8879 8881 8883 +CONECT 8880 8882 8884 +CONECT 8881 8879 +CONECT 8882 8880 +CONECT 8883 8879 +CONECT 8884 8880 +CONECT 8885 8887 8889 +CONECT 8886 8888 8890 +CONECT 8887 8885 +CONECT 8888 8886 +CONECT 8889 8885 +CONECT 8890 8886 +CONECT 8891 8893 8895 +CONECT 8892 8894 8896 +CONECT 8893 8891 +CONECT 8894 8892 +CONECT 8895 8891 +CONECT 8896 8892 +CONECT 8897 8899 8901 +CONECT 8898 8900 8902 +CONECT 8899 8897 +CONECT 8900 8898 +CONECT 8901 8897 +CONECT 8902 8898 +CONECT 8903 8905 8907 +CONECT 8904 8906 8908 +CONECT 8905 8903 +CONECT 8906 8904 +CONECT 8907 8903 +CONECT 8908 8904 +CONECT 8909 8911 8913 +CONECT 8910 8912 8914 +CONECT 8911 8909 +CONECT 8912 8910 +CONECT 8913 8909 +CONECT 8914 8910 +CONECT 8915 8917 8919 +CONECT 8916 8918 8920 +CONECT 8917 8915 +CONECT 8918 8916 +CONECT 8919 8915 +CONECT 8920 8916 +CONECT 8921 8923 8925 +CONECT 8922 8924 8926 +CONECT 8923 8921 +CONECT 8924 8922 +CONECT 8925 8921 +CONECT 8926 8922 +CONECT 8927 8929 8931 +CONECT 8928 8930 8932 +CONECT 8929 8927 +CONECT 8930 8928 +CONECT 8931 8927 +CONECT 8932 8928 +CONECT 8933 8935 8937 +CONECT 8934 8936 8938 +CONECT 8935 8933 +CONECT 8936 8934 +CONECT 8937 8933 +CONECT 8938 8934 +CONECT 8939 8941 8943 +CONECT 8940 8942 8944 +CONECT 8941 8939 +CONECT 8942 8940 +CONECT 8943 8939 +CONECT 8944 8940 +CONECT 8945 8947 8949 +CONECT 8946 8948 8950 +CONECT 8947 8945 +CONECT 8948 8946 +CONECT 8949 8945 +CONECT 8950 8946 +CONECT 8951 8953 8955 +CONECT 8952 8954 8956 +CONECT 8953 8951 +CONECT 8954 8952 +CONECT 8955 8951 +CONECT 8956 8952 +CONECT 8957 8959 8961 +CONECT 8958 8960 8962 +CONECT 8959 8957 +CONECT 8960 8958 +CONECT 8961 8957 +CONECT 8962 8958 +CONECT 8963 8965 8967 +CONECT 8964 8966 8968 +CONECT 8965 8963 +CONECT 8966 8964 +CONECT 8967 8963 +CONECT 8968 8964 +CONECT 8969 8971 8973 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+CONECT436404364243644 +CONECT436414364343645 +CONECT4364243640 +CONECT4364343641 +CONECT4364443640 +CONECT4364543641 +END diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index d7884a3..6a57f54 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -3,7 +3,8 @@ import numpy as np from openeye import oechem, oedocking, oemedchem from simtk import unit - +import tempfile +from rlmm.utils.loggers import make_message_writer class FastRocsPolicy: @@ -154,43 +155,44 @@ def getscores(self, actions, gsmis, prot, num_returns=10, return_docked_pose=Fal return data def choose_action(self): - self.env.openmm_simulation.get_pdb("test.pdb") - pdb = oechem.OEMol() - prot = oechem.OEMol() - lig = oechem.OEMol() - wat = oechem.OEGraphMol() - other = oechem.OEGraphMol() - ifs = oechem.oemolistream("test.pdb") - oechem.OEReadMolecule(ifs, pdb) - ifs.close() - if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): - print("crap") - exit() - - self.env.action.update_mol_aligneer(lig) - actions, gsmis = self.env.action.get_new_action_set() - data = self.getscores(actions, gsmis, prot, num_returns=self.num_returns, - return_docked_pose=self.return_docked_pose) - not_worked = True - idxs = list(range(len(data))) - idx = idxs.pop(0) - counter = 0 - while not_worked: - try: - new_mol, new_mol2, gs, action = data[idx] - self.env.systemloader.reload_system(gs, new_mol, "test.pdb") - self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, - ln=self.env.systemloader, - stepSize=self.step_size * unit.femtoseconds, - prior_sim=self.env.openmm_simulation.simulation) - not_worked = False - except Exception as e: - print(e) - if len(idxs) == 0: - print("mega fail") - exit() - idx = idxs.pop(0) - self.env.action.apply_action(new_mol2, action) + with tempfile.TemporaryDirectory() as dirname: + self.env.openmm_simulation.get_pdb("{}/test.pdb".format(dirname)) + pdb = oechem.OEMol() + prot = oechem.OEMol() + lig = oechem.OEMol() + wat = oechem.OEGraphMol() + other = oechem.OEGraphMol() + ifs = oechem.oemolistream("{}/test.pdb".format(dirname)) + oechem.OEReadMolecule(ifs, pdb) + ifs.close() + if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): + print("crap") + exit() + + self.env.action.update_mol_aligneer(lig) + actions, gsmis = self.env.action.get_new_action_set() + data = self.getscores(actions, gsmis, prot, num_returns=self.num_returns, + return_docked_pose=self.return_docked_pose) + not_worked = True + idxs = list(range(len(data))) + idx = idxs.pop(0) + counter = 0 + while not_worked: + try: + new_mol, new_mol2, gs, action = data[idx] + self.env.systemloader.reload_system(gs, new_mol, "{}/test.pdb".format(dirname)) + self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, + ln=self.env.systemloader, + stepSize=self.step_size * unit.femtoseconds, + prior_sim=self.env.openmm_simulation.simulation) + not_worked = False + except Exception as e: + print(e) + if len(idxs) == 0: + print("mega fail") + exit() + idx = idxs.pop(0) + self.env.action.apply_action(new_mol2, action) return new_mol2, action @@ -291,244 +293,156 @@ def GetFragmentCombinations(mol, fraglist, frag_number): return fragments -class ExpertFragPolicy: - def __init__(self, env, return_docked_pose=False, num_returns=-1, step_size=3.5, orig_pdb=None): - self.return_docked_pose = return_docked_pose - self.num_returns = num_returns - self.env = env - self.step_size = step_size +class ExpertPolicy: - self.orig_pdb = orig_pdb - self.start_dobj = None - self.start_receptor = None - if self.orig_pdb is not None: - pdb = oechem.OEMol() - prot = oechem.OEMol() - lig = oechem.OEMol() - wat = oechem.OEGraphMol() - other = oechem.OEGraphMol() - ifs = oechem.oemolistream(self.orig_pdb) - oechem.OEReadMolecule(ifs, pdb) - ifs.close() - if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): - print("crap") - self.start_receptor = oechem.OEGraphMol() - oedocking.OEMakeReceptor(self.start_receptor, prot, lig) - self.start_dobj = oedocking.OEDock(oedocking.OEDockMethod_Hybrid) - self.start_dobj.Initialize(self.start_receptor) + def __init__(self, env, sort = 'dscores', return_docked_pose=False, num_returns=-1, step_size=3.5, orig_pdb=None): + self.logger = make_message_writer(env.verbose, self.__class__.__name__) + with self.logger("__init__") as logger: + self.sort = sort + self.return_docked_pose = return_docked_pose + self.num_returns = num_returns + self.env = env + self.step_size = step_size + + self.orig_pdb = orig_pdb + self.start_dobj = None + self.start_receptor = None + + self.past_receptors = [] + self.past_dockobjs = [] + if self.orig_pdb is not None: + pdb = oechem.OEMol() + prot = oechem.OEMol() + lig = oechem.OEMol() + wat = oechem.OEGraphMol() + other = oechem.OEGraphMol() + ifs = oechem.oemolistream(self.orig_pdb) + oechem.OEReadMolecule(ifs, pdb) + ifs.close() + if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): + print("crap") + exit() - def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pose=False, new_dobj=None): - if num_returns <= 0: - num_returns = len(actions) - 1 - print("Action space is ", len(actions)) - idxs = list(np.random.choice(len(actions), min(num_returns, len(actions) - 1), replace=False).flatten()) + self.start_receptor = oechem.OEGraphMol() + logger.log("Building initial receptor file...") + oedocking.OEMakeReceptor(self.start_receptor, prot, lig) + self.start_dobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) + self.start_dobj.Initialize(self.start_receptor) + assert(self.start_dobj.IsInitialized()) + logger.log("done") + + def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pose=False): + with self.logger("getscores") as logger: + if num_returns <= 0: + num_returns = len(actions) - 1 + logger.log("Action space is ", len(actions)) + idxs = list(np.random.choice(len(actions), min(num_returns, len(actions) - 1), replace=False).flatten()) - if new_dobj is None: protein = oechem.OEMol(prot) receptor = oechem.OEGraphMol() oedocking.OEMakeReceptor(receptor, protein, lig) dockobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) dockobj.Initialize(receptor) - else: - receptor, dockobj = new_dobj - pscores = [] - scores = [] - data = [] - for idx in idxs: - try: - new_mol, new_mol2, gs, action = self.env.action.get_aligned_action(actions[idx], gsmis[idx]) - dockedpose = oechem.OEMol() - dockobj.DockMultiConformerMolecule(dockedpose, new_mol, 1) - ds = dockedpose.GetEnergy() - ps = dockobj.ScoreLigand(new_mol) - ds2 = None - if self.start_dobj is not None: - dockedpose2 = oechem.OEMol() - newmol2 = oechem.OEMol(new_mol) - self.start_dobj.DockMultiConformerMolecule(dockedpose2, newmol2, 1) - ds2 = dockedpose2.GetEnergy() - print("SCORE", ds, ps, ds2) - if return_docked_pose: - new_mol = oechem.OEMol(dockedpose) - new_mol2 = oechem.OEMol(dockedpose) + pscores = [] + dscores = [] + ds_old_scores = [] + ds_start_scores = [] + + data = [] + for idx in idxs: + try: + new_mol, new_mol2, gs, action = self.env.action.get_aligned_action(actions[idx], gsmis[idx]) + dockedpose = oechem.OEMol() + dockobj.DockMultiConformerMolecule(dockedpose, new_mol, 1) + ds = dockedpose.GetEnergy() + ps = dockobj.ScoreLigand(new_mol) + + ds_old = [] + ds_start = None + if self.start_dobj is not None: + dockedpose2 = oechem.OEMol() + newmol2 = oechem.OEMol(new_mol) + self.start_dobj.DockMultiConformerMolecule(dockedpose2, newmol2, 1) + ds_start = dockedpose2.GetEnergy() + print(ds_start, "checking this out?") + for olddobj in self.past_dockobjs: + dockedpose2 = oechem.OEMol() + newmol2 = oechem.OEMol(new_mol) + olddobj.DockMultiConformerMolecule(dockedpose2, newmol2, 1) + ds_old.append(dockedpose2.GetEnergy()) + + + ds_old_scores.append(ds_old) + ds_start_scores.append(ds_start) + dscores.append(ds) + pscores.append(ps) + logger.log("Proposed action data... Pose Score {}, Dock Score {}, Init Score {}, History Scores {}".format(ps, ds, ds_start, ds_old)) + if return_docked_pose: + new_mol = oechem.OEMol(dockedpose) + new_mol2 = oechem.OEMol(dockedpose) - if ps < 100: - scores.append(ps) data.append((new_mol, new_mol2, gs, action)) - pscores.append(ps) - except: - continue - order = np.argsort(scores) - self.env.data['docking_scores'].append(scores) - self.env.data['pose_scores'].append(pscores) - - data = [data[i] for i in order] + except: + continue + hscores = [np.mean(np.clip(scoreset, None, 0)) for scoreset in ds_old_scores] + self.past_dockobjs.append(dockobj) + self.past_receptors.append(receptor) + logger.log("Sorting on", self.sort) + if self.sort == 'dscores': + order = np.argsort(dscores) + elif self.sort == 'pscores': + order = np.argsort(pscores) + elif self.sort == 'iscores': + order = np.argsort(ds_start_scores) + elif self.sort == 'hscores': + order = np.argsort(hscores) + else: + assert(False) + + self.env.data['dscores'].append(dscores) + self.env.data['pscores'].append(pscores) + self.env.data['iscores'].append(ds_start_scores) + self.env.data['hscores'].append(hscores) + data = [data[i] for i in order] return data - def get_expert_frag(self, lig, prot): - protein = oechem.OEMol(prot) - receptor = oechem.OEGraphMol() - oedocking.OEMakeReceptor(receptor, protein, lig) - dockobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) - dockobj.Initialize(receptor) - def choose_action(self): - - self.env.openmm_simulation.get_pdb("test.pdb") - pdb = oechem.OEMol() - prot = oechem.OEMol() - lig = oechem.OEMol() - wat = oechem.OEGraphMol() - other = oechem.OEGraphMol() - ifs = oechem.oemolistream("test.pdb") - oechem.OEReadMolecule(ifs, pdb) - ifs.close() - if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): - print("crap") - exit() - - self.env.action.update_mol_aligneer(lig) - actions = get_mols_from_frags(this_smiles=oechem.OEMolToSmiles(lig)) - actions, gsmis = self.env.action.get_new_action_set(actions) - actions2, gsmis2 = self.env.action.get_new_action_set() - actions += actions2 - gsmis += gsmis2 - print(len(actions), len(actions2)) - data = self.getscores(actions, gsmis, prot, lig, num_returns=self.num_returns, - return_docked_pose=self.return_docked_pose) - not_worked = True - idxs = list(range(len(data))) - idx = idxs.pop(0) - counter = 0 - while not_worked: - try: - new_mol, new_mol2, gs, action = data[idx] - self.env.systemloader.reload_system(gs, new_mol, "test.pdb") - self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, - ln=self.env.systemloader, - stepSize=self.step_size * unit.femtoseconds) - not_worked = False - except Exception as e: - print(e) - if len(idxs) == 0: - print("mega fail") - exit() - idx = idxs.pop(0) - self.env.action.apply_action(new_mol2, action) - - return new_mol2, action - - -class ExpertPolicy: - - def __init__(self, env, return_docked_pose=False, num_returns=-1, step_size=3.5, orig_pdb=None): - self.return_docked_pose = return_docked_pose - self.num_returns = num_returns - self.env = env - self.step_size = step_size - - self.orig_pdb = orig_pdb - self.start_dobj = None - self.start_receptor = None - if self.orig_pdb is not None: + with tempfile.TemporaryDirectory() as dirname: + self.env.openmm_simulation.get_pdb("{}/test.pdb".format(dirname)) pdb = oechem.OEMol() prot = oechem.OEMol() lig = oechem.OEMol() wat = oechem.OEGraphMol() other = oechem.OEGraphMol() - ifs = oechem.oemolistream(self.orig_pdb) + ifs = oechem.oemolistream("{}/test.pdb".format(dirname)) oechem.OEReadMolecule(ifs, pdb) ifs.close() if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): print("crap") - self.start_receptor = oechem.OEGraphMol() - oedocking.OEMakeReceptor(self.start_receptor, prot, lig) - self.start_dobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) - self.start_dobj.Initialize(self.start_receptor) - - def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pose=False): - if num_returns <= 0: - num_returns = len(actions) - 1 - print("Action space is ", len(actions)) - idxs = list(np.random.choice(len(actions), min(num_returns, len(actions) - 1), replace=False).flatten()) - - protein = oechem.OEMol(prot) - receptor = oechem.OEGraphMol() - oedocking.OEMakeReceptor(receptor, protein, lig) - dockobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) - dockobj.Initialize(receptor) - pscores = [] - - scores = [] - data = [] - for idx in idxs: - try: - new_mol, new_mol2, gs, action = self.env.action.get_aligned_action(actions[idx], gsmis[idx]) - dockedpose = oechem.OEMol() - dockobj.DockMultiConformerMolecule(dockedpose, new_mol, 1) - ds = dockedpose.GetEnergy() - ps = dockobj.ScoreLigand(new_mol) - ds2 = None - if self.start_dobj is not None: - dockedpose2 = oechem.OEMol() - newmol2 = oechem.OEMol(new_mol) - self.start_dobj.DockMultiConformerMolecule(dockedpose2, newmol2, 1) - ds2 = dockedpose2.GetEnergy() - print("SCORE", ds, ps, ds2) - if return_docked_pose: - new_mol = oechem.OEMol(dockedpose) - new_mol2 = oechem.OEMol(dockedpose) - - if ps < 100: - scores.append(ps) - data.append((new_mol, new_mol2, gs, action)) - pscores.append(ps) - except: - continue - order = np.argsort(scores) - self.env.data['docking_scores'].append(scores) - self.env.data['pose_scores'].append(pscores) - - data = [data[i] for i in order] - return data - - def choose_action(self): - - self.env.openmm_simulation.get_pdb("test.pdb") - pdb = oechem.OEMol() - prot = oechem.OEMol() - lig = oechem.OEMol() - wat = oechem.OEGraphMol() - other = oechem.OEGraphMol() - ifs = oechem.oemolistream("test.pdb") - oechem.OEReadMolecule(ifs, pdb) - ifs.close() - if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): - print("crap") - exit() - - original_smiles, oeclean_smiles = self.env.action.get_new_action_set(aligner=lig) - data = self.getscores(original_smiles, oeclean_smiles, prot, lig, num_returns=self.num_returns, return_docked_pose=self.return_docked_pose) - not_worked = True - idxs = list(range(len(data))) - idx = idxs.pop(0) - counter = 0 - while not_worked: - try: - new_mol, new_mol2, gs, action = data[idx] - self.env.systemloader.reload_system(gs, new_mol, "test.pdb") - self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, - ln=self.env.systemloader, - stepSize=self.step_size * unit.femtoseconds) - not_worked = False - except Exception as e: - print(e) - if len(idxs) == 0: - print("mega fail") - exit() - idx = idxs.pop(0) - self.env.action.apply_action(new_mol2, action) + exit() + + original_smiles, oeclean_smiles = self.env.action.get_new_action_set(aligner=lig) + data = self.getscores(original_smiles, oeclean_smiles, prot, lig, num_returns=self.num_returns, return_docked_pose=self.return_docked_pose) + not_worked = True + idxs = list(range(len(data))) + idx = idxs.pop(0) + counter = 0 + while not_worked: + try: + new_mol, new_mol2, gs, action = data[idx] + self.env.systemloader.reload_system(gs, new_mol, "{}/test.pdb".format(dirname)) + self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, + ln=self.env.systemloader, + stepSize=self.step_size * unit.femtoseconds) + not_worked = False + except Exception as e: + print(e) + if len(idxs) == 0: + print("mega fail") + exit() + idx = idxs.pop(0) + self.env.action.apply_action(new_mol2, action) return new_mol2, action diff --git a/rlmm/tests/test_env.py b/rlmm/tests/test_env.py index 3a4bd8b..8dd3aa5 100644 --- a/rlmm/tests/test_env.py +++ b/rlmm/tests/test_env.py @@ -9,7 +9,7 @@ from datetime import datetime from rlmm.environment.openmmEnv import OpenMMEnv from rlmm.utils.config import Config -from rlmm.rl.Expert import ExpertPolicy,FastRocsPolicy, RandomPolicy,ExpertFragPolicy +from rlmm.rl.Expert import ExpertPolicy,FastRocsPolicy, RandomPolicy import pickle import os @@ -57,10 +57,11 @@ def test_load_test_system(): config = Config.load_yaml('rlmm/tests/test_config.yaml') setup_temp_files(config) - shutil.copy('rlmm/tests/test_config.yaml', config.configs.tempdir + "config.yaml") + shutil.copy('rlmm/tests/test_config.yaml', config.configs['tempdir'] + "config.yaml") env = OpenMMEnv(OpenMMEnv.Config(config.configs)) + policy = ExpertPolicy(env,num_returns=-1, step_size=1.0, orig_pdb=config.configs['systemloader'].pdb_file_name) + first_obs = env.reset() - policy = ExpertPolicy(env,num_returns=-1, step_size=1.0) energies = [] for i in range(100): choice = policy.choose_action() From 9c8f4acfd03249f315904ba31a7104c24e2625c7 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 13 May 2020 16:46:09 -0500 Subject: [PATCH 016/271] updated --- main.py | 63 ++++++++++++++++++++++++++++ rlmm/environment/actions.py | 59 +++++++++++++++++++++++++- rlmm/rl/Expert.py | 19 ++------- rlmm/rl/fastrocs.py | 84 +++++++++++++++++++++++++++++++++++++ 4 files changed, 208 insertions(+), 17 deletions(-) create mode 100644 main.py create mode 100644 rlmm/rl/fastrocs.py diff --git a/main.py b/main.py new file mode 100644 index 0000000..1986f05 --- /dev/null +++ b/main.py @@ -0,0 +1,63 @@ +from datetime import datetime +from rlmm.environment.openmmEnv import OpenMMEnv +from rlmm.utils.config import Config +from rlmm.rl.Expert import ExpertPolicy,FastRocsPolicy, RandomPolicy +import pickle +import os + +def setup_temp_files(config): + try: + os.mkdir(config.configs['tempdir']) + except FileExistsError: + pass + if config.configs['tempdir'][-1] != '/': + config.configs['tempdir'] = config.configs['tempdir'] + "/" + config.configs['tempdir'] = config.configs['tempdir'] + "{}/".format( datetime.now().strftime("rlmm_%d_%m_%YT%H%M%S")) + try: + os.mkdir(config.configs['tempdir']) + except FileExistsError: + print("Somehow the directory already exists... exiting") + exit() + + for k ,v in config.configs.items(): + if k in ['actions', 'systemloader', 'openmmWrapper', 'obsmethods']: + for k_, v_ in config.configs.items(): + if k_ != k: + v.update(k_, v_) + + print("?",config.configs) + +def test_load_test_system(): + import logging + import warnings + import shutil + from openeye import oechem + oechem.OEThrow.SetLevel(oechem.OEErrorLevel_Warning) + + shutil.rmtree('rlmmtest') + os.mkdir('rlmmtest') + logger = logging.getLogger(__name__) + logger.setLevel(logging.DEBUG) + logging.getLogger('openforcefield').setLevel(logging.CRITICAL) + warnings.filterwarnings("ignore") + + config = Config.load_yaml('rlmm/tests/test_config.yaml') + setup_temp_files(config) + shutil.copy('rlmm/tests/test_config.yaml', config.configs['tempdir'] + "config.yaml") + env = OpenMMEnv(OpenMMEnv.Config(config.configs)) + policy = ExpertPolicy(env,num_returns=-1, step_size=1.0, orig_pdb=config.configs['systemloader'].pdb_file_name) + + first_obs = env.reset() + energies = [] + for i in range(100): + choice = policy.choose_action() + print("Action taken: ", choice[1]) + _, _, _, data = env.step(choice) + energies.append(data['energies']) + with open("rundata.pkl", 'wb') as f: + pickle.dump(env.data, f) + # print(data) + + +if __name__ == '__main__': + test_load_test_system() diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index 38c1cbd..fcf6c4f 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -5,9 +5,10 @@ from rdkit.Chem import AllChem from rdkit.Chem import rdFMCS from rdkit.Chem import rdMolAlign - +import subprocess from rlmm.environment import molecules from rlmm.utils.config import Config +import tempfile def getMCS(m1, m2): @@ -153,6 +154,62 @@ def filter_smiles(smis): ims.close() return [smis[i] for i in goods], actions +class FastRocsActionSpace: + class Config(Config): + def __init__(self, configs): + pass + + def get_obj(self): + return FastRocsActionSpace(self) + + def __init__(self, config): + self.config = config + self.aligner = RocsMolAligner() + + def setup(self, starting_ligand_file): + self.start_smiles = Chem.MolFromMol2File(starting_ligand_file) + if np.abs(Chem.GetFormalCharge(self.start_smiles) - int(Chem.GetFormalCharge(self.start_smiles))) != 0: + print("NONINTEGRAL START CHARGE", Chem.GetFormalCharge(self.start_smiles)) + Chem.SanitizeMol(self.start_smiles) + Chem.AssignStereochemistry(self.start_smiles, cleanIt=True, force=True) + + mol = oechem.OEMol() + ifs = oechem.oemolistream(starting_ligand_file) + oechem.OEReadMolecule(ifs, mol) + self.mol_aligner = mol + ifs.close() + self.mol = molecules.Molecule(self.config.atoms, self.start_smiles, + allow_removal=self.config.allow_removal, + allow_no_modification=self.config.allow_no_modification, + allow_bonds_between_rings=self.config.allow_no_modification, + allowed_ring_sizes=self.config.allowed_ring_sizes, max_steps=100) + self.mol.initialize() + + def get_new_action_set(self, aligner=None): + if aligner is not None: + self.set_mole_aligner(aligner) + + + + return original_smiles, oeclean_smiles + + def apply_action(self, mol, action): + _ = self.mol.step(action) + self.mol_aligner = oechem.OEMol(mol) + self.aligner.update_reference_mol(mol) + + def set_mole_aligner(self, oemol): + self.mol_aligner = oechem.OEMol(oemol) + self.aligner.update_reference_mol(oemol) + + def get_aligned_action(self, original_smiles, oe_smiles): + new_mol = self.aligner(oe_smiles) + return new_mol, oechem.OEMol(new_mol), oe_smiles, original_smiles + + def get_gym_space(self): + #TODO + return spaces.Discrete(2) + class MoleculePiecewiseGrow: class Config(Config): diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 6a57f54..f19f0d2 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -94,21 +94,9 @@ def choose_action(self): print("crap") exit() - ofs = oechem.oemolostream("rocs.sdf") - oechem.OEWriteMolecule(ofs, lig) - ofs.close() - subprocess.run(self.header + " rocs.sdf rocshits.sdf " + str(int(self.hits)), shell=True) - ifs = oechem.oemolistream('rocshits.sdf') - mols = [] - smiles = [] - for mol in ifs.GetOEMols(): - mols.append(oechem.OEMol(mol)) - smi = oechem.OEMolToSmiles(mol) - print("ROCSHIT", smi) - smiles.append(smi) - ifs.close() + oemols, smiles = self.env.action.get_new_action_set(aligner=lig) - data = self.getscores(mols, smiles, prot, lig, num_returns=-1, return_docked_pose=False) + data = self.getscores(oemols, smiles, prot, lig, num_returns=-1, return_docked_pose=False) not_worked = True idxs = list(range(len(data))) idx = idxs.pop(0) @@ -169,8 +157,7 @@ def choose_action(self): print("crap") exit() - self.env.action.update_mol_aligneer(lig) - actions, gsmis = self.env.action.get_new_action_set() + actions, gsmis = self.env.action.get_new_action_set(aligner=lig) data = self.getscores(actions, gsmis, prot, num_returns=self.num_returns, return_docked_pose=self.return_docked_pose) not_worked = True diff --git a/rlmm/rl/fastrocs.py b/rlmm/rl/fastrocs.py new file mode 100644 index 0000000..eb8dba6 --- /dev/null +++ b/rlmm/rl/fastrocs.py @@ -0,0 +1,84 @@ +import os +import sys +import argparse +from openeye import oechem +from xmlrpc.client import ServerProxy, Binary, Fault + +def GetFormatExtension(fname): + base, ext = os.path.splitext(fname.lower()) + if ext == ".gz": + base, ext = os.path.splitext(base) + ext += ".gz" + return ext + +def main(qmol, numHits, host): + ofs = oechem.oemolostream() + ofs.SetFormat(oechem.OEFormat_OEB) + ofs.openstring() + oechem.OEWriteMolecule(ofs, qmol) + bytes = ofs.GetString() + print(bytes) + + + # try: + # fh = open(qfname, 'rb') + # except IOError: + # sys.stderr.write("Unable to open '%s' for reading" % qfname) + # return 1 + + iformat = 'oeb' + oformat = 'oeb' + + s = ServerProxy("http://" + host) + data = Binary(bytes) + exit() + idx = s.SubmitQuery(data, numHits) + # except Fault as e: + # if "TypeError" in e.faultString: + # idx = s.SubmitQuery(data, numHits) + # else: + # sys.stderr.write(str(e)) + # return 1 + + first = False + while True: + blocking = True + try: + current, total = s.QueryStatus(idx, blocking) + except Fault as e: + print(str(e), file=sys.stderr) + return 1 + + if total == 0: + continue + + if first: + print("%s/%s" % ("current", "total")) + first = False + print("%i/%i" % (current, total)) + + if total <= current: + break + + results = s.QueryResults(idx) + + ifs = oechem.oemolistream() + ifs.openstring(results.data) + ifs.SetFormat(oechem.OEFormat_OEB) + mols = [] + for mol in ifs.GetOEMols(): + mols.append(oechem.OEMol(mol)) + + + return mols + + +if __name__ == '__main__': + name_mol = sys.argv[1] + ifs = oechem.oemolistream(name_mol) + mol = oechem.OEMol() + oechem.OEReadMolecule(ifs, mol) + ifs.close() + + host = sys.argv[2] + main(mol, 10, host) \ No newline at end of file From ec5769a4b2f40b4ba476b75bdde71d0fda558de8 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 13 May 2020 16:50:22 -0500 Subject: [PATCH 017/271] updated --- rlmm/rl/fastrocs.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/rl/fastrocs.py b/rlmm/rl/fastrocs.py index eb8dba6..0346889 100644 --- a/rlmm/rl/fastrocs.py +++ b/rlmm/rl/fastrocs.py @@ -31,7 +31,6 @@ def main(qmol, numHits, host): s = ServerProxy("http://" + host) data = Binary(bytes) - exit() idx = s.SubmitQuery(data, numHits) # except Fault as e: # if "TypeError" in e.faultString: @@ -68,6 +67,7 @@ def main(qmol, numHits, host): mols = [] for mol in ifs.GetOEMols(): mols.append(oechem.OEMol(mol)) + print(oechem.OEMolToSmiles(mol)) return mols From 95cf9d9d9a9e6970d0c14a532a0af294574334c1 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 13 May 2020 17:38:50 -0500 Subject: [PATCH 018/271] updated --- main.py | 1 - rlmm/environment/actions.py | 20 +++++------- rlmm/environment/configurations.py | 32 ------------------- rlmm/environment/systemloader.py | 39 +++++++++++------------ rlmm/rl/fastrocs.py | 50 +++++------------------------- rlmm/tests/test_config.yaml | 22 ++++++------- 6 files changed, 45 insertions(+), 119 deletions(-) delete mode 100644 rlmm/environment/configurations.py diff --git a/main.py b/main.py index 1986f05..9967c05 100644 --- a/main.py +++ b/main.py @@ -56,7 +56,6 @@ def test_load_test_system(): energies.append(data['energies']) with open("rundata.pkl", 'wb') as f: pickle.dump(env.data, f) - # print(data) if __name__ == '__main__': diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index fcf6c4f..48daaea 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -9,7 +9,7 @@ from rlmm.environment import molecules from rlmm.utils.config import Config import tempfile - +from rlmm.rl.fastrocs import fastrocs_query def getMCS(m1, m2): mcs = rdFMCS.FindMCS([m1, m2], ringMatchesRingOnly=True) @@ -157,14 +157,14 @@ def filter_smiles(smis): class FastRocsActionSpace: class Config(Config): def __init__(self, configs): - pass + self.host = set(configs['host']) + self.space_size = configs['space_size'] def get_obj(self): return FastRocsActionSpace(self) def __init__(self, config): self.config = config - self.aligner = RocsMolAligner() def setup(self, starting_ligand_file): self.start_smiles = Chem.MolFromMol2File(starting_ligand_file) @@ -188,23 +188,20 @@ def setup(self, starting_ligand_file): def get_new_action_set(self, aligner=None): if aligner is not None: self.set_mole_aligner(aligner) + mols = fastrocs_query(self.mol_aligner, self.config.space_size, self.config.host) + smiles = [oechem.OEMolToSmiles(mol) for mol in mols] - - - return original_smiles, oeclean_smiles + return mols, smiles def apply_action(self, mol, action): _ = self.mol.step(action) self.mol_aligner = oechem.OEMol(mol) - self.aligner.update_reference_mol(mol) def set_mole_aligner(self, oemol): self.mol_aligner = oechem.OEMol(oemol) - self.aligner.update_reference_mol(oemol) - def get_aligned_action(self, original_smiles, oe_smiles): - new_mol = self.aligner(oe_smiles) - return new_mol, oechem.OEMol(new_mol), oe_smiles, original_smiles + def get_aligned_action(self, oemol : oechem.OEMolBase, oe_smiles : str): + return oemol, oechem.OEMol(oemol), oe_smiles, oe_smiles def get_gym_space(self): #TODO @@ -235,7 +232,6 @@ def __init__(self, config): self.config = config self.aligner = RocsMolAligner() - def setup(self, starting_ligand_file): self.start_smiles = Chem.MolFromMol2File(starting_ligand_file) if np.abs(Chem.GetFormalCharge(self.start_smiles) - int(Chem.GetFormalCharge(self.start_smiles))) != 0: diff --git a/rlmm/environment/configurations.py b/rlmm/environment/configurations.py deleted file mode 100644 index c991f3f..0000000 --- a/rlmm/environment/configurations.py +++ /dev/null @@ -1,32 +0,0 @@ -from enum import Enum, auto - -from rlmm.environment.obsmethods import CoordinatePCA, Voxelizer - -class StateSpaces(Enum): - EUCLIDIAN = auto() - - def describe(self): - return self.name, self.value - - def __str__(self): - return 'my custom str! {0}'.format(self.value) - - @classmethod - def default(cls): - return cls.EUCLIDIAN - -class ObservationMethods(Enum): - COORDINATE_PCA = CoordinatePCA - VOXELIZER = Voxelizer - - def describe(self): - return self.name, self.value - - def __str__(self): - return 'my custom str! {0}'.format(self.value) - - @classmethod - def default(cls): - return cls.COORDINATE_PCA - - diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index cb5be2a..8e90fbe 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -104,24 +104,25 @@ def __init__(self, config_: Config): def get_mobile(self): return len(self.pdb.positions) - def __setup_system_ex(self, oemol=None, lig_mol=None): - amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml', - 'amber/tip3p_HFE_multivalent.xml'] - small_molecule_forcefield = 'gaff-2.11' - openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, - forcefield_kwargs=self.params, - nonperiodic_forcefield_kwargs=self.params, - molecules=[self.mol], - small_molecule_forcefield=small_molecule_forcefield, - ) - - self.topology, self.positions = self.pdb.topology, self.pdb.positions - modeller = app.Modeller(self.topology, self.positions) - modeller.addSolvent(openmm_system_generator.forcefield, padding=1.0 * unit.nanometers) - self.system = openmm_system_generator.create_system(modeller.topology) - self.topology, self.positions = modeller.topology, modeller.positions - - def __setup_system_im(self, oemol=None, lig_mol=None): + # def __setup_system_ex(self, oemol : oechem.OEMolBase = None, lig_mol : =None): + # amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml', + # 'amber/tip3p_HFE_multivalent.xml'] + # small_molecule_forcefield = 'gaff-2.11' + # openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, + # forcefield_kwargs=self.params, + # nonperiodic_forcefield_kwargs=self.params, + # molecules=[self.mol], + # small_molecule_forcefield=small_molecule_forcefield, + # ) + # + # self.topology, self.positions = self.pdb.topology, self.pdb.positions + # modeller = app.Modeller(self.topology, self.positions) + # modeller.addSolvent(openmm_system_generator.forcefield, padding=1.0 * unit.nanometers) + # self.system = openmm_system_generator.create_system(modeller.topology) + # self.topology, self.positions = modeller.topology, modeller.positions + + def __setup_system_im(self, oemol : oechem.OEMolBase =None, lig_mol=None): + #TODO Austin is this with self.logger("__setup_system_im") as logger: with tempfile.TemporaryDirectory() as dirpath: app.Modeller(self.topology, self.positions) @@ -216,7 +217,7 @@ def get_system(self, params, explict=False): return self.system - def reload_system(self, ln, smis, old_pdb, is_oe_already=False, explict=False): + def reload_system(self, ln : str , smis : oechem.OEMolBase, old_pdb : str, is_oe_already : bool = False, explict : bool =False): with self.logger("reload_system") as logger: logger.log("Loading {} with new smiles {}".format(old_pdb, ln)) with tempfile.TemporaryDirectory() as dirpath: diff --git a/rlmm/rl/fastrocs.py b/rlmm/rl/fastrocs.py index 0346889..11b70f9 100644 --- a/rlmm/rl/fastrocs.py +++ b/rlmm/rl/fastrocs.py @@ -1,43 +1,19 @@ -import os import sys -import argparse -from openeye import oechem from xmlrpc.client import ServerProxy, Binary, Fault -def GetFormatExtension(fname): - base, ext = os.path.splitext(fname.lower()) - if ext == ".gz": - base, ext = os.path.splitext(base) - ext += ".gz" - return ext +from openeye import oechem + -def main(qmol, numHits, host): +def fastrocs_query(qmol, numHits, host, verbose=False): ofs = oechem.oemolostream() ofs.SetFormat(oechem.OEFormat_OEB) ofs.openstring() oechem.OEWriteMolecule(ofs, qmol) bytes = ofs.GetString() - print(bytes) - - - # try: - # fh = open(qfname, 'rb') - # except IOError: - # sys.stderr.write("Unable to open '%s' for reading" % qfname) - # return 1 - - iformat = 'oeb' - oformat = 'oeb' s = ServerProxy("http://" + host) data = Binary(bytes) idx = s.SubmitQuery(data, numHits) - # except Fault as e: - # if "TypeError" in e.faultString: - # idx = s.SubmitQuery(data, numHits) - # else: - # sys.stderr.write(str(e)) - # return 1 first = False while True: @@ -52,9 +28,11 @@ def main(qmol, numHits, host): continue if first: - print("%s/%s" % ("current", "total")) + if verbose: + print("%s/%s" % ("current", "total")) first = False - print("%i/%i" % (current, total)) + if verbose: + print("%i/%i" % (current, total)) if total <= current: break @@ -67,18 +45,4 @@ def main(qmol, numHits, host): mols = [] for mol in ifs.GetOEMols(): mols.append(oechem.OEMol(mol)) - print(oechem.OEMolToSmiles(mol)) - - return mols - - -if __name__ == '__main__': - name_mol = sys.argv[1] - ifs = oechem.oemolistream(name_mol) - mol = oechem.OEMol() - oechem.OEReadMolecule(ifs, mol) - ifs.close() - - host = sys.argv[2] - main(mol, 10, host) \ No newline at end of file diff --git a/rlmm/tests/test_config.yaml b/rlmm/tests/test_config.yaml index 8528f2c..e2d9247 100644 --- a/rlmm/tests/test_config.yaml +++ b/rlmm/tests/test_config.yaml @@ -11,12 +11,9 @@ systemloader: - ligand_file_name : 'rlmm/resources/jak2/crystal_ligand.mol2' actions: - - module : MoleculePiecewiseGrow - - atoms : ['C', 'O', "N", 'F', 'S', 'H', 'Br', 'Cl'] - - allow_removal : True - - allowed_ring_sizes : [3,4,5,6,7,8] - - allow_no_modification : True - - allow_bonds_between_rings : False + - module : FastRocsActionSpace + - host : 'venti:8080' + - space_size : 100 obsmethods: - module : CoordinatePCA @@ -26,27 +23,28 @@ openmmWrapper: - params : { 'minMaxIters' : 0, - 'createSystem' : { + 'createSystem' : { # eval 'implicitSolvent': app.GBn2, 'nonbondedMethod': app.CutoffNonPeriodic, 'nonbondedCutoff': 2.0 * unit.nanometer, 'constraints': app.HBonds, + 'removeCMotion' : False, # 'hydrogenMass' : 4 * unit.amu }, - 'integrator': mm.LangevinIntegrator, - 'integrator_params': { + 'integrator': mm.LangevinIntegrator, #eval + 'integrator_params': { #eval 'temperature': 300 * unit.kelvin, 'collision_rate': 1.0 / unit.picoseconds, 'timestep': 1.0 * unit.femtoseconds }, 'integrator_setConstraintTolerance': 0.00001, - 'platform_config' : + 'platform_config' : #eval doesn't run here { 'UseCpuPme' : 'false', 'Precision' : 'single', # 'DeterministicForces' : 'false', # 'UseBlockingSync' : 'false', -# 'DeviceIndex' : "0" + 'DeviceIndex' : "0" }, - 'platform': mm.Platform.getPlatformByName('OpenCL') + 'platform': mm.Platform.getPlatformByName('OpenCL') #eval } From d7757237af456941294474d1526e8b616a752235 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 13 May 2020 17:39:39 -0500 Subject: [PATCH 019/271] updated --- main.py | 3 --- 1 file changed, 3 deletions(-) diff --git a/main.py b/main.py index 9967c05..2655c83 100644 --- a/main.py +++ b/main.py @@ -33,9 +33,6 @@ def test_load_test_system(): import shutil from openeye import oechem oechem.OEThrow.SetLevel(oechem.OEErrorLevel_Warning) - - shutil.rmtree('rlmmtest') - os.mkdir('rlmmtest') logger = logging.getLogger(__name__) logger.setLevel(logging.DEBUG) logging.getLogger('openforcefield').setLevel(logging.CRITICAL) From 0a241e33f6492f279417b7d7c3892915e06192cc Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 13 May 2020 17:40:32 -0500 Subject: [PATCH 020/271] updated --- rlmm/tests/test_config.yaml | 13 ++++++------- 1 file changed, 6 insertions(+), 7 deletions(-) diff --git a/rlmm/tests/test_config.yaml b/rlmm/tests/test_config.yaml index e2d9247..de6ca4b 100644 --- a/rlmm/tests/test_config.yaml +++ b/rlmm/tests/test_config.yaml @@ -23,28 +23,27 @@ openmmWrapper: - params : { 'minMaxIters' : 0, - 'createSystem' : { # eval + 'createSystem' : { 'implicitSolvent': app.GBn2, 'nonbondedMethod': app.CutoffNonPeriodic, 'nonbondedCutoff': 2.0 * unit.nanometer, 'constraints': app.HBonds, - 'removeCMotion' : False, # 'hydrogenMass' : 4 * unit.amu }, - 'integrator': mm.LangevinIntegrator, #eval - 'integrator_params': { #eval + 'integrator': mm.LangevinIntegrator, + 'integrator_params': { 'temperature': 300 * unit.kelvin, 'collision_rate': 1.0 / unit.picoseconds, 'timestep': 1.0 * unit.femtoseconds }, 'integrator_setConstraintTolerance': 0.00001, - 'platform_config' : #eval doesn't run here + 'platform_config' : { 'UseCpuPme' : 'false', 'Precision' : 'single', # 'DeterministicForces' : 'false', # 'UseBlockingSync' : 'false', - 'DeviceIndex' : "0" +# 'DeviceIndex' : "0" }, - 'platform': mm.Platform.getPlatformByName('OpenCL') #eval + 'platform': mm.Platform.getPlatformByName('OpenCL') } From 75c4b59e6bc6e7aeb93c4f7ac406e04739ecd6f6 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 13 May 2020 17:43:41 -0500 Subject: [PATCH 021/271] updated --- rlmm/environment/actions.py | 18 ++---------------- 1 file changed, 2 insertions(+), 16 deletions(-) diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index 48daaea..b34e0e0 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -167,23 +167,10 @@ def __init__(self, config): self.config = config def setup(self, starting_ligand_file): - self.start_smiles = Chem.MolFromMol2File(starting_ligand_file) - if np.abs(Chem.GetFormalCharge(self.start_smiles) - int(Chem.GetFormalCharge(self.start_smiles))) != 0: - print("NONINTEGRAL START CHARGE", Chem.GetFormalCharge(self.start_smiles)) - Chem.SanitizeMol(self.start_smiles) - Chem.AssignStereochemistry(self.start_smiles, cleanIt=True, force=True) - mol = oechem.OEMol() ifs = oechem.oemolistream(starting_ligand_file) oechem.OEReadMolecule(ifs, mol) - self.mol_aligner = mol - ifs.close() - self.mol = molecules.Molecule(self.config.atoms, self.start_smiles, - allow_removal=self.config.allow_removal, - allow_no_modification=self.config.allow_no_modification, - allow_bonds_between_rings=self.config.allow_no_modification, - allowed_ring_sizes=self.config.allowed_ring_sizes, max_steps=100) - self.mol.initialize() + self.set_mole_aligner(mol) def get_new_action_set(self, aligner=None): if aligner is not None: @@ -193,8 +180,7 @@ def get_new_action_set(self, aligner=None): return mols, smiles - def apply_action(self, mol, action): - _ = self.mol.step(action) + def apply_action(self, mol, action=None): self.mol_aligner = oechem.OEMol(mol) def set_mole_aligner(self, oemol): From eb77a1a888c5527141c3d072d21c91ac54074fff Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 13 May 2020 17:45:51 -0500 Subject: [PATCH 022/271] updated --- rlmm/environment/actions.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index b34e0e0..b2ba14d 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -157,7 +157,7 @@ def filter_smiles(smis): class FastRocsActionSpace: class Config(Config): def __init__(self, configs): - self.host = set(configs['host']) + self.host = (configs['host'] self.space_size = configs['space_size'] def get_obj(self): From b106271154e9a8bba586c5abd06689e357831097 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 13 May 2020 17:45:58 -0500 Subject: [PATCH 023/271] updated --- rlmm/environment/actions.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index b2ba14d..0682868 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -157,7 +157,7 @@ def filter_smiles(smis): class FastRocsActionSpace: class Config(Config): def __init__(self, configs): - self.host = (configs['host'] + self.host = configs['host'] self.space_size = configs['space_size'] def get_obj(self): From 3de92e864e078b0e0c6e895aa954f5bb67023f4b Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 13 May 2020 17:47:27 -0500 Subject: [PATCH 024/271] updated --- rlmm/tests/test_config.yaml | 21 ++++++++++++--------- 1 file changed, 12 insertions(+), 9 deletions(-) diff --git a/rlmm/tests/test_config.yaml b/rlmm/tests/test_config.yaml index de6ca4b..e140e32 100644 --- a/rlmm/tests/test_config.yaml +++ b/rlmm/tests/test_config.yaml @@ -1,7 +1,7 @@ env: sim_steps: 1 - samples_per_step: 2 - movie_frames: 2 + samples_per_step: 1 + movie_frames: 1 verbose: True tempdir : 'runs/' @@ -11,9 +11,12 @@ systemloader: - ligand_file_name : 'rlmm/resources/jak2/crystal_ligand.mol2' actions: - - module : FastRocsActionSpace - - host : 'venti:8080' - - space_size : 100 + - module : MoleculePiecewiseGrow + - atoms : ['C', 'O', "N", 'F', 'S', 'H', 'Br', 'Cl'] + - allow_removal : True + - allowed_ring_sizes : [3,4,5,6,7,8] + - allow_no_modification : True + - allow_bonds_between_rings : False obsmethods: - module : CoordinatePCA @@ -26,7 +29,7 @@ openmmWrapper: 'createSystem' : { 'implicitSolvent': app.GBn2, 'nonbondedMethod': app.CutoffNonPeriodic, - 'nonbondedCutoff': 2.0 * unit.nanometer, + 'nonbondedCutoff': 1.0 * unit.nanometer, 'constraints': app.HBonds, # 'hydrogenMass' : 4 * unit.amu }, @@ -39,11 +42,11 @@ openmmWrapper: 'integrator_setConstraintTolerance': 0.00001, 'platform_config' : { - 'UseCpuPme' : 'false', - 'Precision' : 'single', +# 'UseCpuPme' : 'false', +# 'Precision' : 'single', # 'DeterministicForces' : 'false', # 'UseBlockingSync' : 'false', # 'DeviceIndex' : "0" }, - 'platform': mm.Platform.getPlatformByName('OpenCL') + 'platform': mm.Platform.getPlatformByName('CPU') } From 7d9d95d31b27452527cf289fe52fa040e040cff0 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 13 May 2020 19:00:47 -0500 Subject: [PATCH 025/271] updated --- rlmm/environment/systemloader.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 8e90fbe..f1d8913 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -136,6 +136,7 @@ def __setup_system_im(self, oemol : oechem.OEMolBase =None, lig_mol=None): cmd.load(f'{dirpath}/apo.pdb') cmd.remove("polymer") cmd.save(f'{dirpath}/lig.pdb') + cmd.save(f'{dirpath}/lig.mol2') ifs = oechem.oemolistream(f'{dirpath}/lig.pdb') oemol = oechem.OEMol() oechem.OEReadMolecule(ifs, oemol) @@ -151,6 +152,7 @@ def __setup_system_im(self, oemol : oechem.OEMolBase =None, lig_mol=None): cmd.load(f'{dirpath}/apo.pdb') cmd.remove("polymer") cmd.save(f'{dirpath}/lig.pdb') + cmd.save(f'{dirpath}/lig.mol2') ofs = oechem.oemolostream() oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) if ofs.open(f'{dirpath}/charged.mol2'): @@ -175,7 +177,7 @@ def __setup_system_im(self, oemol : oechem.OEMolBase =None, lig_mol=None): pass # Wrap tleap - with open(f'{dirpath}/leap.in', 'w+') as leap: + with open('leap.in', 'w+') as leap: leap.write("source leaprc.protein.ff14SBonlysc\n") leap.write("source leaprc.gaff\n") leap.write("set default PBRadii mbondi3\n") From 9906bd24158a55f397bc422c705e7e3f67c2bcbf Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 13 May 2020 20:55:51 -0500 Subject: [PATCH 026/271] updated examples --- examples/example1.py | 59 +++++++++++++ examples/example1_config.yaml | 51 +++++++++++ rlmm/environment/actions.py | 139 +++++++++++++----------------- rlmm/environment/loggers.py | 0 rlmm/environment/obsmethods.py | 5 +- rlmm/environment/openmmEnv.py | 4 +- rlmm/environment/openmmWrapper.py | 8 -- rlmm/rl/Expert.py | 10 ++- rlmm/rl/fastrocs.py | 48 ----------- rlmm/tests/test_config.yaml | 2 +- rlmm/utils/loggers.py | 7 +- 11 files changed, 189 insertions(+), 144 deletions(-) create mode 100644 examples/example1.py create mode 100644 examples/example1_config.yaml delete mode 100644 rlmm/environment/loggers.py delete mode 100644 rlmm/rl/fastrocs.py diff --git a/examples/example1.py b/examples/example1.py new file mode 100644 index 0000000..034a12b --- /dev/null +++ b/examples/example1.py @@ -0,0 +1,59 @@ +from datetime import datetime +from rlmm.environment.openmmEnv import OpenMMEnv +from rlmm.utils.config import Config +from rlmm.rl.Expert import ExpertPolicy,FastRocsPolicy, RandomPolicy +import pickle +import os + +def setup_temp_files(config): + try: + os.mkdir(config.configs['tempdir']) + except FileExistsError: + pass + if config.configs['tempdir'][-1] != '/': + config.configs['tempdir'] = config.configs['tempdir'] + "/" + config.configs['tempdir'] = config.configs['tempdir'] + "{}/".format( datetime.now().strftime("rlmm_%d_%m_%YT%H%M%S")) + try: + os.mkdir(config.configs['tempdir']) + except FileExistsError: + print("Somehow the directory already exists... exiting") + exit() + + for k ,v in config.configs.items(): + if k in ['actions', 'systemloader', 'openmmWrapper', 'obsmethods']: + for k_, v_ in config.configs.items(): + if k_ != k: + v.update(k_, v_) + + print("?",config.configs) + +def test_load_test_system(): + import logging + import warnings + import shutil + from openeye import oechem + oechem.OEThrow.SetLevel(oechem.OEErrorLevel_Warning) + logger = logging.getLogger(__name__) + logger.setLevel(logging.DEBUG) + logging.getLogger('openforcefield').setLevel(logging.CRITICAL) + warnings.filterwarnings("ignore") + + config = Config.load_yaml('rlmm/tests/test_config.yaml') + setup_temp_files(config) + shutil.copy('rlmm/tests/test_config.yaml', config.configs['tempdir'] + "config.yaml") + env = OpenMMEnv(OpenMMEnv.Config(config.configs)) + policy = ExpertPolicy(env,num_returns=-1, step_size=1.0, orig_pdb=config.configs['systemloader'].pdb_file_name) + + obs = env.reset() + energies = [] + for i in range(100): + choice = policy.choose_action(obs) + print("Action taken: ", choice[1]) + obs, reward, done, data = env.step(choice) + energies.append(data['energies']) + with open("rundata.pkl", 'wb') as f: + pickle.dump(env.data, f) + + +if __name__ == '__main__': + test_load_test_system() diff --git a/examples/example1_config.yaml b/examples/example1_config.yaml new file mode 100644 index 0000000..c6404e3 --- /dev/null +++ b/examples/example1_config.yaml @@ -0,0 +1,51 @@ +env: + sim_steps: 1000 # one sim step will be 2ps, number of simulations steps to take at a time + samples_per_step: 256 #so every ligand is simulated for 512ps number of sim_steps to take, should be at least 128 to correctly sample mmgbsa scores + movie_frames: 64 # number of snapshots to save per env step, ideally divides samples per step + verbose: True + tempdir : 'runs/' + +systemloader: + - module : PDBLigandSystemBuilder + - pdb_file_name : 'rlmm/resources/jak2/receptor.pdb' + - ligand_file_name : 'rlmm/resources/jak2/crystal_ligand.mol2' + +actions: + - module : MoleculePiecewiseGrow + - atoms : ['C', 'O', "N", 'F', 'S', 'H', 'Br', 'Cl'] + - allow_removal : True + - allowed_ring_sizes : [3,4,5,6,7,8] + - allow_no_modification : True + - allow_bonds_between_rings : False + +obsmethods: + - module : PDBFile + +openmmWrapper: + - module : OpenMMSimulationWrapper + - params : + { + 'minMaxIters' : 0, + 'createSystem' : { + 'implicitSolvent': app.GBn2, + 'nonbondedMethod': app.CutoffNonPeriodic, + 'nonbondedCutoff': 2.0 * unit.nanometer, + 'constraints': app.HBonds, + }, + 'integrator': mm.LangevinIntegrator, + 'integrator_params': { + 'temperature': 310.15 * unit.kelvin, + 'collision_rate': 1.0 / unit.picoseconds, + 'timestep': 2.0 * unit.femtoseconds + }, + 'integrator_setConstraintTolerance': 0.00001, + 'platform_config' : + { + 'UseCpuPme' : 'false', + 'Precision' : 'mixed', + 'DeterministicForces' : 'false', + 'UseBlockingSync' : 'false', + 'DeviceIndex' : "0" + }, + 'platform': mm.Platform.getPlatformByName('CUDA') + } diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index 0682868..3aa7973 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -1,73 +1,14 @@ +from xmlrpc.client import ServerProxy, Binary, Fault + import numpy as np from gym import spaces from openeye import oechem, oeshape, oeomega, oemolprop from rdkit import Chem -from rdkit.Chem import AllChem -from rdkit.Chem import rdFMCS -from rdkit.Chem import rdMolAlign -import subprocess + from rlmm.environment import molecules from rlmm.utils.config import Config -import tempfile -from rlmm.rl.fastrocs import fastrocs_query - -def getMCS(m1, m2): - mcs = rdFMCS.FindMCS([m1, m2], ringMatchesRingOnly=True) - core = Chem.MolFromSmarts(mcs.smartsString) - match = m2.GetSubstructMatches(core)[0] - core_m = Chem.EditableMol(m2) - for idx in range(m2.GetNumAtoms() - 1, -1, -1): - if idx not in match: - core_m.RemoveAtom(idx) - core_m = core_m.GetMol() - try: - Chem.SanitizeMol(core_m) - except ValueError: - pass - - return core, core_m - - -def get_3d(mol, ref): - Chem.SanitizeMol(mol) - mol = Chem.AddHs(mol) - try: - AllChem.ConstrainedEmbed(mol, ref) - s = True - except ValueError: - AllChem.EmbedMolecule(mol, useRandomCoords=True) - s = False - - if mol.GetNumConformers() <= 0: - mol = None - s = False - - return mol, s - - -def test_new(m_new, mol_aligner): - _, coreM = getMCS(m_new, mol_aligner) - m_new, s = get_3d(m_new, coreM) - try: - assert (m_new is not None) - if not s: - match1 = m_new.GetSubstructMatch(coreM) - match2 = mol_aligner.GetSubstructMatch(coreM) - rdMolAlign.AlignMol(m_new, mol_aligner, atomMap=list(zip(match1, match2))) - except RuntimeError: - # print("step {} Error on fallback alignment") - return None - except AssertionError: - # print("step {} error on total confgen") - return None - return m_new - +from rlmm.utils.loggers import make_message_writer -def run_check(data): - res, mol_aligner = data - m_new = Chem.MolFromSmiles(res) - m_new = test_new(m_new, mol_aligner) - return m_new, res class RocsMolAligner: def __init__(self, reference_mol=None): @@ -96,7 +37,8 @@ def __call__(self, new_smile): options = oeshape.OEROCSOptions() overlayoptions = oeshape.OEOverlayOptions() - overlayoptions.SetOverlapFunc(oeshape.OEOverlapFunc(oeshape.OEAnalyticShapeFunc(), oeshape.OEAnalyticColorFunc())) + overlayoptions.SetOverlapFunc( + oeshape.OEOverlapFunc(oeshape.OEAnalyticShapeFunc(), oeshape.OEAnalyticColorFunc())) options.SetOverlayOptions(overlayoptions) options.SetNumBestHits(10) options.SetConfsPerHit(1) @@ -154,6 +96,7 @@ def filter_smiles(smis): ims.close() return [smis[i] for i in goods], actions + class FastRocsActionSpace: class Config(Config): def __init__(self, configs): @@ -164,7 +107,9 @@ def get_obj(self): return FastRocsActionSpace(self) def __init__(self, config): - self.config = config + self.logger = make_message_writer(self.config.verbose, self.__class__.__name__) + with self.logger("__init__") as logger: + self.config = config def setup(self, starting_ligand_file): mol = oechem.OEMol() @@ -173,10 +118,11 @@ def setup(self, starting_ligand_file): self.set_mole_aligner(mol) def get_new_action_set(self, aligner=None): - if aligner is not None: - self.set_mole_aligner(aligner) - mols = fastrocs_query(self.mol_aligner, self.config.space_size, self.config.host) - smiles = [oechem.OEMolToSmiles(mol) for mol in mols] + with self.logger("get_new_action_set") as logger: + if aligner is not None: + self.set_mole_aligner(aligner) + mols = self.fastrocs_query(self.mol_aligner, self.config.space_size, self.config.host) + smiles = [oechem.OEMolToSmiles(mol) for mol in mols] return mols, smiles @@ -186,23 +132,62 @@ def apply_action(self, mol, action=None): def set_mole_aligner(self, oemol): self.mol_aligner = oechem.OEMol(oemol) - def get_aligned_action(self, oemol : oechem.OEMolBase, oe_smiles : str): + def get_aligned_action(self, oemol: oechem.OEMolBase, oe_smiles: str): return oemol, oechem.OEMol(oemol), oe_smiles, oe_smiles def get_gym_space(self): - #TODO + # TODO return spaces.Discrete(2) + def fastrocs_query(self, qmol, numHits, host): + with self.logger("fastrocs_query") as logger: + ofs = oechem.oemolostream() + ofs.SetFormat(oechem.OEFormat_OEB) + ofs.openstring() + oechem.OEWriteMolecule(ofs, qmol) + bytes = ofs.GetString() + + s = ServerProxy("http://" + host) + data = Binary(bytes) + idx = s.SubmitQuery(data, numHits) + + first = False + while True: + blocking = True + try: + current, total = s.QueryStatus(idx, blocking) + except Fault as e: + logger.error((str(e))) + return 1 + + if total == 0: + continue + + if first: + logger.log("%s/%s" % ("current", "total")) + first = False + logger.log("%i/%i" % (current, total)) + if total <= current: + break + results = s.QueryResults(idx) + ifs = oechem.oemolistream() + ifs.openstring(results.data) + ifs.SetFormat(oechem.OEFormat_OEB) + mols = [] + for mol in ifs.GetOEMols(): + mols.append(oechem.OEMol(mol)) + return mols + class MoleculePiecewiseGrow: class Config(Config): def __init__(self, configs): config_default = { - 'atoms' : ['C', 'O', "N", 'F', 'S', 'H', 'Br', 'Cl'], - 'allow_removal' : True, - 'allowed_ring_sizes' : [3, 4, 5, 6, 7, 8], - 'allow_no_modification' : True, - 'allow_bonds_between_rings' : False + 'atoms': ['C', 'O', "N", 'F', 'S', 'H', 'Br', 'Cl'], + 'allow_removal': True, + 'allowed_ring_sizes': [3, 4, 5, 6, 7, 8], + 'allow_no_modification': True, + 'allow_bonds_between_rings': False } config_default.update(configs) self.atoms = set(config_default['atoms']) @@ -258,7 +243,7 @@ def get_aligned_action(self, original_smiles, oe_smiles): return new_mol, oechem.OEMol(new_mol), oe_smiles, original_smiles def get_gym_space(self): - #TODO + # TODO return spaces.Discrete(2) diff --git a/rlmm/environment/loggers.py b/rlmm/environment/loggers.py deleted file mode 100644 index e69de29..0000000 diff --git a/rlmm/environment/obsmethods.py b/rlmm/environment/obsmethods.py index 5826ba3..a4eef40 100644 --- a/rlmm/environment/obsmethods.py +++ b/rlmm/environment/obsmethods.py @@ -16,7 +16,7 @@ def __init__(self, config_dict): pass def get_obj(self): - return CoordinatePCA(self) + return PDBFile(self) def __init__(self, obs_config: Config): """ @@ -36,8 +36,7 @@ def __call__(self, simulation): """ """ - simulation.get_pdb("test.pdb") - return "test.pdb" + return simulation.get_pdb() class AbstractObsMethod(ABC): diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index bbc255d..2aa5c30 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -137,8 +137,8 @@ def step(self, action, sim_steps=10): obs = self.get_obs() return obs, \ - random.random(), \ - random.random(), \ + mmgbsa, \ + False, \ {'energies': enthalpies} def reset(self): diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 9e1e201..de9d2c1 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -204,16 +204,8 @@ def __init__(self, config_: Config, ln=None, stepSize=None, prior_sim=None): if stepSize is not None: self.config.parameters.integrator_params['stepSize'] = stepSize - # 0 is everything else - # 1 is complex - # 2 is protein - # 3 is ligand - self.rearrange_forces_implicit(system) - # for force in system.getForces(): - # print(force, force.getForceGroup()) - integrator = integrators.LangevinIntegrator(splitting='V0 V1 R O R V1 V0', temperature=self.config.parameters.integrator_params['temperature'], timestep=self.config.parameters.integrator_params['timestep']) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index f19f0d2..a2f23f6 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -142,9 +142,10 @@ def getscores(self, actions, gsmis, prot, num_returns=10, return_docked_pose=Fal continue return data - def choose_action(self): + def choose_action(self, pdb_string): with tempfile.TemporaryDirectory() as dirname: - self.env.openmm_simulation.get_pdb("{}/test.pdb".format(dirname)) + with open("{}/test.pdb".format(dirname), 'w') as f: + f.write(pdb_string) pdb = oechem.OEMol() prot = oechem.OEMol() lig = oechem.OEMol() @@ -395,9 +396,10 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos data = [data[i] for i in order] return data - def choose_action(self): + def choose_action(self, pdb_string): with tempfile.TemporaryDirectory() as dirname: - self.env.openmm_simulation.get_pdb("{}/test.pdb".format(dirname)) + with open("{}/test.pdb".format(dirname), 'w') as f: + f.write(pdb_string) pdb = oechem.OEMol() prot = oechem.OEMol() lig = oechem.OEMol() diff --git a/rlmm/rl/fastrocs.py b/rlmm/rl/fastrocs.py deleted file mode 100644 index 11b70f9..0000000 --- a/rlmm/rl/fastrocs.py +++ /dev/null @@ -1,48 +0,0 @@ -import sys -from xmlrpc.client import ServerProxy, Binary, Fault - -from openeye import oechem - - -def fastrocs_query(qmol, numHits, host, verbose=False): - ofs = oechem.oemolostream() - ofs.SetFormat(oechem.OEFormat_OEB) - ofs.openstring() - oechem.OEWriteMolecule(ofs, qmol) - bytes = ofs.GetString() - - s = ServerProxy("http://" + host) - data = Binary(bytes) - idx = s.SubmitQuery(data, numHits) - - first = False - while True: - blocking = True - try: - current, total = s.QueryStatus(idx, blocking) - except Fault as e: - print(str(e), file=sys.stderr) - return 1 - - if total == 0: - continue - - if first: - if verbose: - print("%s/%s" % ("current", "total")) - first = False - if verbose: - print("%i/%i" % (current, total)) - - if total <= current: - break - - results = s.QueryResults(idx) - - ifs = oechem.oemolistream() - ifs.openstring(results.data) - ifs.SetFormat(oechem.OEFormat_OEB) - mols = [] - for mol in ifs.GetOEMols(): - mols.append(oechem.OEMol(mol)) - return mols diff --git a/rlmm/tests/test_config.yaml b/rlmm/tests/test_config.yaml index e140e32..5219c46 100644 --- a/rlmm/tests/test_config.yaml +++ b/rlmm/tests/test_config.yaml @@ -19,7 +19,7 @@ actions: - allow_bonds_between_rings : False obsmethods: - - module : CoordinatePCA + - module : PDBFile openmmWrapper: - module : OpenMMSimulationWrapper diff --git a/rlmm/utils/loggers.py b/rlmm/utils/loggers.py index ead8586..d0d8c2d 100644 --- a/rlmm/utils/loggers.py +++ b/rlmm/utils/loggers.py @@ -1,3 +1,5 @@ +import sys + def make_message_writer(verbose, class_name): class MessageWriter(object): def __init__(self, method_name): @@ -7,7 +9,10 @@ def __init__(self, method_name): def log(self, *args, **kwargs): if self.verbose: - print("[{}:{}]".format(self.class_name, self.method_name), *args, **kwargs) + print("INFO [{}:{}]".format(self.class_name, self.method_name), *args, **kwargs) + + def error(self, *args, **kwargs): + print("ERROR [{}:{}]".format(self.class_name, self.method_name), *args, **kwargs, file=sys.stderr) def __enter__(self): self.log("Entering") From 7949f7c37aa60ce2c082c2826efc30010219f205 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 13 May 2020 20:56:43 -0500 Subject: [PATCH 027/271] updated examples --- examples/example1.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/example1.py b/examples/example1.py index 034a12b..fe7cf78 100644 --- a/examples/example1.py +++ b/examples/example1.py @@ -38,7 +38,7 @@ def test_load_test_system(): logging.getLogger('openforcefield').setLevel(logging.CRITICAL) warnings.filterwarnings("ignore") - config = Config.load_yaml('rlmm/tests/test_config.yaml') + config = Config.load_yaml('examples/example1_config.yaml') setup_temp_files(config) shutil.copy('rlmm/tests/test_config.yaml', config.configs['tempdir'] + "config.yaml") env = OpenMMEnv(OpenMMEnv.Config(config.configs)) From e89a55b272e8e806733911fea92817b0e39cfbe6 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 13 May 2020 20:57:46 -0500 Subject: [PATCH 028/271] updated examples --- rlmm/environment/obsmethods.py | 33 ++++++++++++++++----------------- 1 file changed, 16 insertions(+), 17 deletions(-) diff --git a/rlmm/environment/obsmethods.py b/rlmm/environment/obsmethods.py index a4eef40..f176d67 100644 --- a/rlmm/environment/obsmethods.py +++ b/rlmm/environment/obsmethods.py @@ -10,18 +10,15 @@ from rlmm.utils.config import Config -class PDBFile(ABC): - class Config(Config): - def __init__(self, config_dict): - pass - def get_obj(self): - return PDBFile(self) + +class AbstractObsMethod(ABC): def __init__(self, obs_config: Config): """ + """ - super().__init__(obs_config) + super().__init__() @abstractmethod def from_simulation(self, simulation): @@ -32,21 +29,25 @@ def from_simulation(self, simulation): pass @abstractmethod - def __call__(self, simulation): + def __call__(self, *args, **kwargs): """ """ - return simulation.get_pdb() + pass -class AbstractObsMethod(ABC): +class PDBFile(AbstractObsMethod): + class Config(Config): + def __init__(self, config_dict): + pass + + def get_obj(self): + return PDBFile(self) def __init__(self, obs_config: Config): """ - """ - super().__init__() + super().__init__(obs_config) - @abstractmethod def from_simulation(self, simulation): """ @@ -54,13 +55,11 @@ def from_simulation(self, simulation): """ pass - @abstractmethod - def __call__(self, *args, **kwargs): + def __call__(self, simulation): """ """ - pass - + return simulation.get_pdb() class CoordinatePCA(AbstractObsMethod): class Config(Config): From 16de8fea1f77f633f5736e1daeaee7261331b24a Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 13 May 2020 21:06:00 -0500 Subject: [PATCH 029/271] updated examples --- rlmm/environment/systemloader.py | 21 ++++++--------------- rlmm/utils/loggers.py | 16 ++++++++++++++-- 2 files changed, 20 insertions(+), 17 deletions(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index f1d8913..992f73c 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -257,29 +257,20 @@ def get_selection_solvent(self): ids = [i - 2 for i in self.get_selection_ids("not polymer and not (resn UNK or resn UNL)")] if len(ids) == 0: return [] - if (min(ids) >= 0) and (max(ids) < len(self.positions)): - pass - else: - print(min(ids), max(ids), len(self.positions)) - exit() + if not ((min(ids) >= 0) and (max(ids) < len(self.positions))): + self.logger.static_failure("get_selection_solvent", min(ids), max(ids), len(self.positions), exit_all=True) return ids def get_selection_ligand(self): ids = [i for i in self.get_selection_ids("resn UNK or resn UNL")] - if (min(ids) >= 0) and (max(ids) < len(self.positions)): - pass - else: - print(min(ids), max(ids), len(self.positions)) - exit() + if not ((min(ids) >= 0) and (max(ids) < len(self.positions))): + self.logger.static_failure("get_selection_ligand", min(ids), max(ids), len(self.positions), exit_all=True) return ids def get_selection_protein(self): ids = self.get_selection_ids("polymer") - if (min(ids) >= 0) and (max(ids) < len(self.positions)): - pass - else: - print(min(ids), max(ids), len(self.positions)) - exit() + if not ((min(ids) >= 0) and (max(ids) < len(self.positions))): + self.logger.static_failure("get_selection_protein", min(ids), max(ids), len(self.positions), exit_all=True) return ids def get_topology(self): diff --git a/rlmm/utils/loggers.py b/rlmm/utils/loggers.py index d0d8c2d..36bcf83 100644 --- a/rlmm/utils/loggers.py +++ b/rlmm/utils/loggers.py @@ -1,9 +1,10 @@ import sys -def make_message_writer(verbose, class_name): +def make_message_writer(verbose, class_name_): class MessageWriter(object): + class_name = class_name_ + def __init__(self, method_name): - self.class_name = class_name self.verbose = verbose self.method_name = method_name @@ -14,6 +15,17 @@ def log(self, *args, **kwargs): def error(self, *args, **kwargs): print("ERROR [{}:{}]".format(self.class_name, self.method_name), *args, **kwargs, file=sys.stderr) + def failure(self, *args, exit_all=False, **kwargs): + print("FAILURE [{}:{}]".format(self.class_name, self.method_name), *args, **kwargs, file=sys.stderr) + if exit_all: + exit() + + @classmethod + def static_failure(cls, method_name, *args, exit_all=False, **kwargs): + print("FAILURE [{}:{}]".format(cls.class_name, method_name), *args, **kwargs, file=sys.stderr) + if exit_all: + exit() + def __enter__(self): self.log("Entering") return self From e44b5ee8897d1ce877afff5b7cb9a3e7da34aeec Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 13 May 2020 21:18:22 -0500 Subject: [PATCH 030/271] updated examples --- examples/example1.py | 4 +-- examples/example2.py | 57 +++++++++++++++++++++++++++++++ examples/example2_config.yaml | 48 ++++++++++++++++++++++++++ rlmm/environment/openmmWrapper.py | 4 +-- rlmm/rl/Expert.py | 6 ++-- rlmm/utils/config.py | 1 - 6 files changed, 109 insertions(+), 11 deletions(-) create mode 100644 examples/example2.py create mode 100644 examples/example2_config.yaml diff --git a/examples/example1.py b/examples/example1.py index fe7cf78..b80ea31 100644 --- a/examples/example1.py +++ b/examples/example1.py @@ -25,8 +25,6 @@ def setup_temp_files(config): if k_ != k: v.update(k_, v_) - print("?",config.configs) - def test_load_test_system(): import logging import warnings @@ -42,7 +40,7 @@ def test_load_test_system(): setup_temp_files(config) shutil.copy('rlmm/tests/test_config.yaml', config.configs['tempdir'] + "config.yaml") env = OpenMMEnv(OpenMMEnv.Config(config.configs)) - policy = ExpertPolicy(env,num_returns=-1, step_size=1.0, orig_pdb=config.configs['systemloader'].pdb_file_name) + policy = ExpertPolicy(env,num_returns=-1, orig_pdb=config.configs['systemloader'].pdb_file_name) obs = env.reset() energies = [] diff --git a/examples/example2.py b/examples/example2.py new file mode 100644 index 0000000..8140083 --- /dev/null +++ b/examples/example2.py @@ -0,0 +1,57 @@ +from datetime import datetime +from rlmm.environment.openmmEnv import OpenMMEnv +from rlmm.utils.config import Config +from rlmm.rl.Expert import ExpertPolicy,FastRocsPolicy, RandomPolicy +import pickle +import os + +def setup_temp_files(config): + try: + os.mkdir(config.configs['tempdir']) + except FileExistsError: + pass + if config.configs['tempdir'][-1] != '/': + config.configs['tempdir'] = config.configs['tempdir'] + "/" + config.configs['tempdir'] = config.configs['tempdir'] + "{}/".format( datetime.now().strftime("rlmm_%d_%m_%YT%H%M%S")) + try: + os.mkdir(config.configs['tempdir']) + except FileExistsError: + print("Somehow the directory already exists... exiting") + exit() + + for k ,v in config.configs.items(): + if k in ['actions', 'systemloader', 'openmmWrapper', 'obsmethods']: + for k_, v_ in config.configs.items(): + if k_ != k: + v.update(k_, v_) + +def test_load_test_system(): + import logging + import warnings + import shutil + from openeye import oechem + oechem.OEThrow.SetLevel(oechem.OEErrorLevel_Warning) + logger = logging.getLogger(__name__) + logger.setLevel(logging.DEBUG) + logging.getLogger('openforcefield').setLevel(logging.CRITICAL) + warnings.filterwarnings("ignore") + + config = Config.load_yaml('examples/example2_config.yaml') + setup_temp_files(config) + shutil.copy('rlmm/tests/test_config.yaml', config.configs['tempdir'] + "config.yaml") + env = OpenMMEnv(OpenMMEnv.Config(config.configs)) + policy = ExpertPolicy(env,num_returns=-1,sort='iscores', orig_pdb=config.configs['systemloader'].pdb_file_name) + + obs = env.reset() + energies = [] + for i in range(100): + choice = policy.choose_action(obs) + print("Action taken: ", choice[1]) + obs, reward, done, data = env.step(choice) + energies.append(data['energies']) + with open( config.configs['tempdir'] + "rundata.pkl", 'wb') as f: + pickle.dump(env.data, f) + + +if __name__ == '__main__': + test_load_test_system() diff --git a/examples/example2_config.yaml b/examples/example2_config.yaml new file mode 100644 index 0000000..a619b8a --- /dev/null +++ b/examples/example2_config.yaml @@ -0,0 +1,48 @@ +env: + sim_steps: 1000 # one sim step will be 2ps, number of simulations steps to take at a time + samples_per_step: 256 #so every ligand is simulated for 512ps number of sim_steps to take, should be at least 128 to correctly sample mmgbsa scores + movie_frames: 64 # number of snapshots to save per env step, ideally divides samples per step + verbose: True + tempdir : 'runs/' + +systemloader: + - module : PDBLigandSystemBuilder + - pdb_file_name : 'rlmm/resources/jak2/receptor.pdb' + - ligand_file_name : 'rlmm/resources/jak2/crystal_ligand.mol2' + +actions: + - module : FastRocsActionSpace + - host : "venti:8080" + - space_size : 100 + +obsmethods: + - module : PDBFile + +openmmWrapper: + - module : OpenMMSimulationWrapper + - params : + { + 'minMaxIters' : 0, + 'createSystem' : { + 'implicitSolvent': app.GBn2, + 'nonbondedMethod': app.CutoffNonPeriodic, + 'nonbondedCutoff': 1.0 * unit.nanometer, + 'constraints': app.HBonds, + }, + 'integrator': mm.LangevinIntegrator, + 'integrator_params': { + 'temperature': 310.15 * unit.kelvin, + 'collision_rate': 1.0 / unit.picoseconds, + 'timestep': 2.0 * unit.femtoseconds + }, + 'integrator_setConstraintTolerance': 0.00001, + 'platform_config' : + { + 'UseCpuPme' : 'false', + 'Precision' : 'mixed', + 'DeterministicForces' : 'false', + 'UseBlockingSync' : 'false', +# 'DeviceIndex' : "0" + }, + 'platform': mm.Platform.getPlatformByName('CUDA') + } diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index de9d2c1..58c5508 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -190,7 +190,7 @@ def rearrange_forces_implicit(self, system): system.addForce(mm.RMSDForce(self.config.systemloader.get_positions(), list(protein_index))) system.getForce(fcount).setForceGroup(4) - def __init__(self, config_: Config, ln=None, stepSize=None, prior_sim=None): + def __init__(self, config_: Config, ln=None, prior_sim=None): """ :param systemLoader: @@ -201,8 +201,6 @@ def __init__(self, config_: Config, ln=None, stepSize=None, prior_sim=None): system = self.config.systemloader.get_system(self.config.parameters.createSystem) else: system = ln.system - if stepSize is not None: - self.config.parameters.integrator_params['stepSize'] = stepSize self.rearrange_forces_implicit(system) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index a2f23f6..4c97980 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -284,14 +284,13 @@ def GetFragmentCombinations(mol, fraglist, frag_number): class ExpertPolicy: - def __init__(self, env, sort = 'dscores', return_docked_pose=False, num_returns=-1, step_size=3.5, orig_pdb=None): + def __init__(self, env, sort = 'dscores', return_docked_pose=False, num_returns=-1, orig_pdb=None): self.logger = make_message_writer(env.verbose, self.__class__.__name__) with self.logger("__init__") as logger: self.sort = sort self.return_docked_pose = return_docked_pose self.num_returns = num_returns self.env = env - self.step_size = step_size self.orig_pdb = orig_pdb self.start_dobj = None @@ -423,8 +422,7 @@ def choose_action(self, pdb_string): new_mol, new_mol2, gs, action = data[idx] self.env.systemloader.reload_system(gs, new_mol, "{}/test.pdb".format(dirname)) self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, - ln=self.env.systemloader, - stepSize=self.step_size * unit.femtoseconds) + ln=self.env.systemloader) not_worked = False except Exception as e: print(e) diff --git a/rlmm/utils/config.py b/rlmm/utils/config.py index 6cd0ab7..9756b60 100644 --- a/rlmm/utils/config.py +++ b/rlmm/utils/config.py @@ -7,7 +7,6 @@ class Config: def __init__(self, config_dict): - print() self.configs = {} for k, v in config_dict.items(): From e815caa7cfdbf5b48e7fe2a0fee6d345943044a5 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 13 May 2020 21:19:48 -0500 Subject: [PATCH 031/271] updated examples --- rlmm/rl/Expert.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 4c97980..ca99ff1 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -329,8 +329,11 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos protein = oechem.OEMol(prot) receptor = oechem.OEGraphMol() oedocking.OEMakeReceptor(receptor, protein, lig) + logger.log("Creating receptor from recent pdb, this might take awhile") dockobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) dockobj.Initialize(receptor) + assert (dockobj.IsInitialized()) + logger.log("done") pscores = [] dscores = [] From 099b8974a4545c0629906d54a4dddb1a59599406 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 13 May 2020 21:27:39 -0500 Subject: [PATCH 032/271] updated examples --- rlmm/environment/actions.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index 3aa7973..2cc29d7 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -107,9 +107,10 @@ def get_obj(self): return FastRocsActionSpace(self) def __init__(self, config): + self.config = config self.logger = make_message_writer(self.config.verbose, self.__class__.__name__) with self.logger("__init__") as logger: - self.config = config + pass def setup(self, starting_ligand_file): mol = oechem.OEMol() From b4302c620c764a33367727000a16c9e6eb6369b3 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 13 May 2020 21:51:11 -0500 Subject: [PATCH 033/271] updated examples --- rlmm/rl/Expert.py | 67 +++++++++++++++++++++++------------------------ 1 file changed, 33 insertions(+), 34 deletions(-) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index ca99ff1..884080d 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -399,40 +399,39 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos return data def choose_action(self, pdb_string): - with tempfile.TemporaryDirectory() as dirname: - with open("{}/test.pdb".format(dirname), 'w') as f: - f.write(pdb_string) - pdb = oechem.OEMol() - prot = oechem.OEMol() - lig = oechem.OEMol() - wat = oechem.OEGraphMol() - other = oechem.OEGraphMol() - ifs = oechem.oemolistream("{}/test.pdb".format(dirname)) - oechem.OEReadMolecule(ifs, pdb) - ifs.close() - if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): - print("crap") - exit() + with self.logger("choose_action") as logger: + with tempfile.TemporaryDirectory() as dirname: + with open("{}/test.pdb".format(dirname), 'w') as f: + f.write(pdb_string) + pdb = oechem.OEMol() + prot = oechem.OEMol() + lig = oechem.OEMol() + wat = oechem.OEGraphMol() + other = oechem.OEGraphMol() + ifs = oechem.oemolistream("{}/test.pdb".format(dirname)) + oechem.OEReadMolecule(ifs, pdb) + ifs.close() + if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): + logger.failure("could not split complex. exiting", exit_all=True) - original_smiles, oeclean_smiles = self.env.action.get_new_action_set(aligner=lig) - data = self.getscores(original_smiles, oeclean_smiles, prot, lig, num_returns=self.num_returns, return_docked_pose=self.return_docked_pose) - not_worked = True - idxs = list(range(len(data))) - idx = idxs.pop(0) - counter = 0 - while not_worked: - try: - new_mol, new_mol2, gs, action = data[idx] - self.env.systemloader.reload_system(gs, new_mol, "{}/test.pdb".format(dirname)) - self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, - ln=self.env.systemloader) - not_worked = False - except Exception as e: - print(e) - if len(idxs) == 0: - print("mega fail") - exit() - idx = idxs.pop(0) - self.env.action.apply_action(new_mol2, action) + original_smiles, oeclean_smiles = self.env.action.get_new_action_set(aligner=lig) + data = self.getscores(original_smiles, oeclean_smiles, prot, lig, num_returns=self.num_returns, return_docked_pose=self.return_docked_pose) + not_worked = True + idxs = list(range(len(data))) + idx = idxs.pop(0) + counter = 0 + while not_worked: + try: + new_mol, new_mol2, gs, action = data[idx] + self.env.systemloader.reload_system(gs, new_mol, "{}/test.pdb".format(dirname)) + self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, + ln=self.env.systemloader) + not_worked = False + except Exception as e: + logger.log("Could not buid system for smiles", gs) + if len(idxs) == 0: + logger.failure("No system could build", exit_all=True) + idx = idxs.pop(0) + self.env.action.apply_action(new_mol2, action) return new_mol2, action From 5a70ec1e36699d46f4404c6931e85eaa548d9764 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 13 May 2020 21:57:59 -0500 Subject: [PATCH 034/271] updated examples --- rlmm/rl/Expert.py | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 884080d..cfd05c3 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -428,6 +428,12 @@ def choose_action(self, pdb_string): ln=self.env.systemloader) not_worked = False except Exception as e: + out = oechem.oemolostream() + out.SetFormat(oechem.OEFormat_SDF) + out.openstring() + oechem.OEWriteMolecule(out, new_mol2) + print(out.GetString()) + logger.log("Could not buid system for smiles", gs) if len(idxs) == 0: logger.failure("No system could build", exit_all=True) From a7f86127563aca9d533a2701cac552c7d1c0a735 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 13 May 2020 21:58:31 -0500 Subject: [PATCH 035/271] updated examples --- rlmm/rl/Expert.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index cfd05c3..8884173 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -434,7 +434,7 @@ def choose_action(self, pdb_string): oechem.OEWriteMolecule(out, new_mol2) print(out.GetString()) - logger.log("Could not buid system for smiles", gs) + logger.log("Could not buid system for smiles", gs, "with exception", e) if len(idxs) == 0: logger.failure("No system could build", exit_all=True) idx = idxs.pop(0) From 37bae393a278ed7d78b4fac820c5b94236911bf6 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 13 May 2020 22:05:24 -0500 Subject: [PATCH 036/271] updated examples --- rlmm/environment/actions.py | 9 ++++++++- rlmm/rl/Expert.py | 1 - 2 files changed, 8 insertions(+), 2 deletions(-) diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index 2cc29d7..830dc2f 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -176,7 +176,14 @@ def fastrocs_query(self, qmol, numHits, host): ifs.SetFormat(oechem.OEFormat_OEB) mols = [] for mol in ifs.GetOEMols(): - mols.append(oechem.OEMol(mol)) + good_mol = oechem.OEMol(mol) + oechem.OEAddExplicitHydrogens(good_mol) + oechem.OEClearSDData(good_mol) + oeshape.OEDeleteCompressedColorAtoms(good_mol) + oeshape.OEClearCachedSelfColor(good_mol) + oeshape.OEClearCachedSelfShape(good_mol) + oeshape.OERemoveColorAtoms(good_mol) + mols.append(good_mol) return mols diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 8884173..4fec175 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -356,7 +356,6 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos newmol2 = oechem.OEMol(new_mol) self.start_dobj.DockMultiConformerMolecule(dockedpose2, newmol2, 1) ds_start = dockedpose2.GetEnergy() - print(ds_start, "checking this out?") for olddobj in self.past_dockobjs: dockedpose2 = oechem.OEMol() newmol2 = oechem.OEMol(new_mol) From 02a1bcc64454be095318a826a10af8dce805a15f Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 01:34:52 -0500 Subject: [PATCH 037/271] updated examples --- rlmm/environment/systemloader.py | 44 ++++++++++++++++++++------------ 1 file changed, 27 insertions(+), 17 deletions(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 992f73c..d829f17 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -1,19 +1,18 @@ import os +import shutil +import subprocess import tempfile from abc import ABC, abstractmethod from contextlib import contextmanager -from simtk import unit + from openeye import oechem, oequacpac from openforcefield.topology import Molecule -from openmmforcefields.generators import SystemGenerator -import subprocess -import os, contextlib, sys from pdbfixer import PDBFixer from pymol import cmd, stored from simtk.openmm import app -from rlmm.utils.loggers import make_message_writer from rlmm.utils.config import Config +from rlmm.utils.loggers import make_message_writer @contextmanager @@ -121,8 +120,8 @@ def get_mobile(self): # self.system = openmm_system_generator.create_system(modeller.topology) # self.topology, self.positions = modeller.topology, modeller.positions - def __setup_system_im(self, oemol : oechem.OEMolBase =None, lig_mol=None): - #TODO Austin is this + def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_params=None, save_prefix=None): + # TODO Austin is this with self.logger("__setup_system_im") as logger: with tempfile.TemporaryDirectory() as dirpath: app.Modeller(self.topology, self.positions) @@ -169,9 +168,11 @@ def __setup_system_im(self, oemol : oechem.OEMolBase =None, lig_mol=None): subprocess.run( f'antechamber -i lig.pdb -fi pdb -o lig.mol2 -fo mol2 -pf y -an y -a charged.mol2 -fa mol2 -ao crg', shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) - subprocess.run(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod', shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) + subprocess.run(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod', shell=True, stdout=subprocess.DEVNULL, + stderr=subprocess.DEVNULL) try: - subprocess.run(f'pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry', shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) + subprocess.run(f'pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry', shell=True, + stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) except subprocess.CalledProcessError as e: logger.log("Known bug, pdb4amber returns error when there was no error", e.output) pass @@ -192,15 +193,20 @@ def __setup_system_im(self, oemol : oechem.OEMolBase =None, lig_mol=None): try: subprocess.check_output(f'tleap -f leap.in', shell=True) except subprocess.CalledProcessError as e: - logger.log("tleap error", e.output) - pass + logger.log("tleap error", e.output.decode("UTF-8")) + exit() prmtop = app.AmberPrmtopFile(f'com.prmtop') inpcrd = app.AmberInpcrdFile(f'com.inpcrd') + if save_params is not None: + for file in [f'com.inpcrd', f'com.prmtop']: + shutil.copy(f'{dirpath}/{file}', save_params + save_prefix + file) + with open(save_params + save_prefix + "com.pdb", 'w') as f2: + app.PDBFile.writeFile(prmtop.topology, inpcrd.positions, file=f2) self.system = prmtop.createSystem(**self.params) self.topology, self.positions = prmtop.topology, inpcrd.positions - def get_system(self, params, explict=False): + def get_system(self, params, explict=False, save_parms=True): """ :param params: @@ -212,14 +218,14 @@ def get_system(self, params, explict=False): logger.log("Loading inital system", self.config.pdb_file_name) self.pdb = app.PDBFile(self.config.pdb_file_name) self.topology, self.positions = self.pdb.topology, self.pdb.positions - if not explict: - self.__setup_system_im(lig_mol=self.config.ligand_file_name) - else: - self.__setup_system_ex(lig_mol=self.config.ligand_file_name) + + self.__setup_system_im(lig_mol=self.config.ligand_file_name, + save_params=os.getcwd() + "/" + self.config.tempdir, save_prefix='inital_') return self.system - def reload_system(self, ln : str , smis : oechem.OEMolBase, old_pdb : str, is_oe_already : bool = False, explict : bool =False): + def reload_system(self, ln: str, smis: oechem.OEMolBase, old_pdb: str, is_oe_already: bool = False, + explict: bool = False): with self.logger("reload_system") as logger: logger.log("Loading {} with new smiles {}".format(old_pdb, ln)) with tempfile.TemporaryDirectory() as dirpath: @@ -263,12 +269,16 @@ def get_selection_solvent(self): def get_selection_ligand(self): ids = [i for i in self.get_selection_ids("resn UNK or resn UNL")] + if len(ids) == 0: + return [] if not ((min(ids) >= 0) and (max(ids) < len(self.positions))): self.logger.static_failure("get_selection_ligand", min(ids), max(ids), len(self.positions), exit_all=True) return ids def get_selection_protein(self): ids = self.get_selection_ids("polymer") + if len(ids) == 0: + return [] if not ((min(ids) >= 0) and (max(ids) < len(self.positions))): self.logger.static_failure("get_selection_protein", min(ids), max(ids), len(self.positions), exit_all=True) return ids From 1af80230e5f3d0f19d477d9c93e368f9bcf11937 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 01:57:58 -0500 Subject: [PATCH 038/271] updated examples --- examples/example2_config.yaml | 4 ++-- rlmm/environment/systemloader.py | 28 ++++++++++++++++++---------- rlmm/rl/Expert.py | 32 ++++++++++++++++---------------- 3 files changed, 36 insertions(+), 28 deletions(-) diff --git a/examples/example2_config.yaml b/examples/example2_config.yaml index a619b8a..e3847d2 100644 --- a/examples/example2_config.yaml +++ b/examples/example2_config.yaml @@ -1,5 +1,5 @@ env: - sim_steps: 1000 # one sim step will be 2ps, number of simulations steps to take at a time + sim_steps: 10 # one sim step will be 2ps, number of simulations steps to take at a time samples_per_step: 256 #so every ligand is simulated for 512ps number of sim_steps to take, should be at least 128 to correctly sample mmgbsa scores movie_frames: 64 # number of snapshots to save per env step, ideally divides samples per step verbose: True @@ -13,7 +13,7 @@ systemloader: actions: - module : FastRocsActionSpace - host : "venti:8080" - - space_size : 100 + - space_size : 10 obsmethods: - module : PDBFile diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index d829f17..1948994 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -10,7 +10,7 @@ from pdbfixer import PDBFixer from pymol import cmd, stored from simtk.openmm import app - +import copy from rlmm.utils.config import Config from rlmm.utils.loggers import make_message_writer @@ -128,7 +128,7 @@ def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p with open(f'{dirpath}/apo.pdb', 'w') as f: app.PDBFile.writeFile(self.get_topology(), self.get_positions(), - file=f, keepIds=True) + file=f) if lig_mol is not None and oemol is None: cmd.reinitialize() @@ -147,21 +147,28 @@ def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p oechem.OEWriteMolecule(ofs, oemol) ofs.close() else: - cmd.reinitialize() - cmd.load(f'{dirpath}/apo.pdb') - cmd.remove("polymer") - cmd.save(f'{dirpath}/lig.pdb') - cmd.save(f'{dirpath}/lig.mol2') + # cmd.reinitialize() + # cmd.load(f'{dirpath}/apo.pdb') + # cmd.remove("polymer") + # cmd.save(f'{dirpath}/lig.pdb') + # cmd.save(f'{dirpath}/lig.mol2') ofs = oechem.oemolostream() oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) + oechem.OEAddExplicitHydrogens(oemol) if ofs.open(f'{dirpath}/charged.mol2'): oechem.OEWriteMolecule(ofs, oemol) ofs.close() + if ofs.open(f'{dirpath}/lig.mol2'): + oechem.OEWriteMolecule(ofs, oemol) + ofs.close() + if ofs.open(f'{dirpath}/lig.pdb'): + oechem.OEWriteMolecule(ofs, oemol) + ofs.close() cmd.reinitialize() cmd.load(f'{dirpath}/apo.pdb') cmd.remove("resn UNL or resn UNK") cmd.remove("not polymer") - cmd.remove("hydrogens") + cmd.remove("hydrogens and protein") cmd.save(f'{dirpath}/apo.pdb') with working_directory(dirpath): @@ -239,8 +246,9 @@ def reload_system(self, ln: str, smis: oechem.OEMolBase, old_pdb: str, is_oe_alr cmd.alter("UNL", "resn='UNL'") self.config.pdb_file_name = self.config.tempdir + "reloaded.pdb" cmd.save("{}".format(self.config.pdb_file_name)) - self.pdb = app.PDBFile(self.config.pdb_file_name) - self.topology, self.positions = self.pdb.topology, self.pdb.positions + print(os.getcwd(), self.config.tempdir, self.config.pdb_file_name ) + self.pdb = app.PDBFile(self.config.pdb_file_name) + self.topology, self.positions = copy.deepcopy(self.pdb.topology), copy.deepcopy(self.pdb.positions) self.mol = Molecule.from_openeye(smis, allow_undefined_stereo=True) self.__setup_system_im(oemol=smis) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 4fec175..26d63ae 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -420,23 +420,23 @@ def choose_action(self, pdb_string): idx = idxs.pop(0) counter = 0 while not_worked: - try: - new_mol, new_mol2, gs, action = data[idx] - self.env.systemloader.reload_system(gs, new_mol, "{}/test.pdb".format(dirname)) - self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, + # try: + new_mol, new_mol2, gs, action = data[idx] + self.env.systemloader.reload_system(gs, new_mol, "{}/test.pdb".format(dirname)) + self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, ln=self.env.systemloader) - not_worked = False - except Exception as e: - out = oechem.oemolostream() - out.SetFormat(oechem.OEFormat_SDF) - out.openstring() - oechem.OEWriteMolecule(out, new_mol2) - print(out.GetString()) - - logger.log("Could not buid system for smiles", gs, "with exception", e) - if len(idxs) == 0: - logger.failure("No system could build", exit_all=True) - idx = idxs.pop(0) + not_worked = False + # except Exception as e: + # out = oechem.oemolostream() + # out.SetFormat(oechem.OEFormat_SDF) + # out.openstring() + # oechem.OEWriteMolecule(out, new_mol2) + # print(out.GetString()) + # + # logger.log("Could not buid system for smiles", gs, "with exception", e) + # if len(idxs) == 0: + # logger.failure("No system could build", exit_all=True) + # idx = idxs.pop(0) self.env.action.apply_action(new_mol2, action) return new_mol2, action From 7eca17c3f3f5230871948a84c6c082247e207b87 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 02:00:00 -0500 Subject: [PATCH 039/271] updated examples --- rlmm/environment/systemloader.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 1948994..68f9bf9 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -168,7 +168,7 @@ def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p cmd.load(f'{dirpath}/apo.pdb') cmd.remove("resn UNL or resn UNK") cmd.remove("not polymer") - cmd.remove("hydrogens and protein") + cmd.remove("hydrogens") cmd.save(f'{dirpath}/apo.pdb') with working_directory(dirpath): From a8b88f227067ab662b8412792931c407555d4432 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 02:05:39 -0500 Subject: [PATCH 040/271] updated examples --- rlmm/environment/systemloader.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 68f9bf9..d659f98 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -240,10 +240,10 @@ def reload_system(self, ln: str, smis: oechem.OEMolBase, old_pdb: str, is_oe_alr oechem.OEWriteMolecule(ofs, smis) ofs.close() cmd.reinitialize() - cmd.load(old_pdb) - cmd.remove("not polymer") - cmd.load("{}/newlig.sdf".format(dirpath), 'UNL') - cmd.alter("UNL", "resn='UNL'") + cmd.do("load {}".format(old_pdb)) + cmd.do("remove not polymer") + cmd.do("load {}/newlig.sdf, UNL".format(dirpath)) + cmd.do("alter UNL, resn='UNL'") self.config.pdb_file_name = self.config.tempdir + "reloaded.pdb" cmd.save("{}".format(self.config.pdb_file_name)) print(os.getcwd(), self.config.tempdir, self.config.pdb_file_name ) From adfc9c8dc25a31b8e5b7dd44908aca023655b888 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 02:13:59 -0500 Subject: [PATCH 041/271] updated examples --- rlmm/environment/systemloader.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index d659f98..0a76570 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -124,7 +124,8 @@ def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p # TODO Austin is this with self.logger("__setup_system_im") as logger: with tempfile.TemporaryDirectory() as dirpath: - app.Modeller(self.topology, self.positions) + dirpath = self.config.tempdir + # app.Modeller(self.topology, self.positions) with open(f'{dirpath}/apo.pdb', 'w') as f: app.PDBFile.writeFile(self.get_topology(), self.get_positions(), @@ -245,7 +246,7 @@ def reload_system(self, ln: str, smis: oechem.OEMolBase, old_pdb: str, is_oe_alr cmd.do("load {}/newlig.sdf, UNL".format(dirpath)) cmd.do("alter UNL, resn='UNL'") self.config.pdb_file_name = self.config.tempdir + "reloaded.pdb" - cmd.save("{}".format(self.config.pdb_file_name)) + cmd.do("save {}".format(self.config.pdb_file_name)) print(os.getcwd(), self.config.tempdir, self.config.pdb_file_name ) self.pdb = app.PDBFile(self.config.pdb_file_name) self.topology, self.positions = copy.deepcopy(self.pdb.topology), copy.deepcopy(self.pdb.positions) From af60cde3ee3f7a369380d1bea4ef742443a23719 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 02:16:59 -0500 Subject: [PATCH 042/271] updated examples --- rlmm/environment/systemloader.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 0a76570..97eedfd 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -206,11 +206,11 @@ def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p prmtop = app.AmberPrmtopFile(f'com.prmtop') inpcrd = app.AmberInpcrdFile(f'com.inpcrd') - if save_params is not None: - for file in [f'com.inpcrd', f'com.prmtop']: - shutil.copy(f'{dirpath}/{file}', save_params + save_prefix + file) - with open(save_params + save_prefix + "com.pdb", 'w') as f2: - app.PDBFile.writeFile(prmtop.topology, inpcrd.positions, file=f2) + # if save_params is not None: + # for file in [f'com.inpcrd', f'com.prmtop']: + # shutil.copy(f'{dirpath}/{file}', save_params + save_prefix + file) + # with open(save_params + save_prefix + "com.pdb", 'w') as f2: + # app.PDBFile.writeFile(prmtop.topology, inpcrd.positions, file=f2) self.system = prmtop.createSystem(**self.params) self.topology, self.positions = prmtop.topology, inpcrd.positions From e920d76b862671c64a6752eb002bebb1716996fa Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 02:27:45 -0500 Subject: [PATCH 043/271] updated examples --- rlmm/environment/systemloader.py | 1 + 1 file changed, 1 insertion(+) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 97eedfd..61faa49 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -245,6 +245,7 @@ def reload_system(self, ln: str, smis: oechem.OEMolBase, old_pdb: str, is_oe_alr cmd.do("remove not polymer") cmd.do("load {}/newlig.sdf, UNL".format(dirpath)) cmd.do("alter UNL, resn='UNL'") + cmd.do("alter UNL, chain='A'") self.config.pdb_file_name = self.config.tempdir + "reloaded.pdb" cmd.do("save {}".format(self.config.pdb_file_name)) print(os.getcwd(), self.config.tempdir, self.config.pdb_file_name ) From 34e6353fa58f858ec82959665da3843cff9c2620 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 02:31:17 -0500 Subject: [PATCH 044/271] updated examples --- rlmm/environment/systemloader.py | 1 + 1 file changed, 1 insertion(+) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 61faa49..82a28a4 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -237,6 +237,7 @@ def reload_system(self, ln: str, smis: oechem.OEMolBase, old_pdb: str, is_oe_alr with self.logger("reload_system") as logger: logger.log("Loading {} with new smiles {}".format(old_pdb, ln)) with tempfile.TemporaryDirectory() as dirpath: + dirpath = self.config.tempdir ofs = oechem.oemolostream("{}/newlig.sdf".format(dirpath)) oechem.OEWriteMolecule(ofs, smis) ofs.close() From dc26ee281df1657abb385a00b5c42abe32609913 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 02:41:15 -0500 Subject: [PATCH 045/271] updated examples --- rlmm/environment/systemloader.py | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 82a28a4..f1dcf10 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -129,7 +129,7 @@ def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p with open(f'{dirpath}/apo.pdb', 'w') as f: app.PDBFile.writeFile(self.get_topology(), self.get_positions(), - file=f) + file=f, keepIds=True) if lig_mol is not None and oemol is None: cmd.reinitialize() @@ -225,7 +225,7 @@ def get_system(self, params, explict=False, save_parms=True): logger.log("Loading inital system", self.config.pdb_file_name) self.pdb = app.PDBFile(self.config.pdb_file_name) - self.topology, self.positions = self.pdb.topology, self.pdb.positions + self.topology, self.positions = self.pdb.getTopology(), self.pdb.getPositions() self.__setup_system_im(lig_mol=self.config.ligand_file_name, save_params=os.getcwd() + "/" + self.config.tempdir, save_prefix='inital_') @@ -251,7 +251,10 @@ def reload_system(self, ln: str, smis: oechem.OEMolBase, old_pdb: str, is_oe_alr cmd.do("save {}".format(self.config.pdb_file_name)) print(os.getcwd(), self.config.tempdir, self.config.pdb_file_name ) self.pdb = app.PDBFile(self.config.pdb_file_name) - self.topology, self.positions = copy.deepcopy(self.pdb.topology), copy.deepcopy(self.pdb.positions) + with open(self.config.pdb_file_name, 'w') as f2: + app.PDBFile.writeFile(copy.deepcopy(self.pdb.getTopology()), copy.deepcopy(self.pdb.getPositions()), f2, keepIds=True) + self.pdb = app.PDBFile(self.config.pdb_file_name) + self.topology, self.positions = copy.deepcopy(self.pdb.getTopology()), copy.deepcopy(self.pdb.getPositions()) self.mol = Molecule.from_openeye(smis, allow_undefined_stereo=True) self.__setup_system_im(oemol=smis) From 539f553cd605678e2b00019e04938f3f25f18125 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 02:46:35 -0500 Subject: [PATCH 046/271] updated examples --- rlmm/environment/systemloader.py | 74 ++++++++++++++++---------------- 1 file changed, 37 insertions(+), 37 deletions(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index f1dcf10..6ab6821 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -131,40 +131,40 @@ def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p self.get_positions(), file=f, keepIds=True) - if lig_mol is not None and oemol is None: - cmd.reinitialize() - cmd.load(f'{dirpath}/apo.pdb') - cmd.remove("polymer") - cmd.save(f'{dirpath}/lig.pdb') - cmd.save(f'{dirpath}/lig.mol2') - ifs = oechem.oemolistream(f'{dirpath}/lig.pdb') - oemol = oechem.OEMol() - oechem.OEReadMolecule(ifs, oemol) - ifs.close() - ofs = oechem.oemolostream() - oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) - oechem.OEAddExplicitHydrogens(oemol) - if ofs.open(f'{dirpath}/charged.mol2'): - oechem.OEWriteMolecule(ofs, oemol) - ofs.close() - else: - # cmd.reinitialize() - # cmd.load(f'{dirpath}/apo.pdb') - # cmd.remove("polymer") - # cmd.save(f'{dirpath}/lig.pdb') - # cmd.save(f'{dirpath}/lig.mol2') - ofs = oechem.oemolostream() - oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) - oechem.OEAddExplicitHydrogens(oemol) - if ofs.open(f'{dirpath}/charged.mol2'): - oechem.OEWriteMolecule(ofs, oemol) - ofs.close() - if ofs.open(f'{dirpath}/lig.mol2'): - oechem.OEWriteMolecule(ofs, oemol) - ofs.close() - if ofs.open(f'{dirpath}/lig.pdb'): - oechem.OEWriteMolecule(ofs, oemol) - ofs.close() + # if lig_mol is not None and oemol is None: + cmd.reinitialize() + cmd.load(f'{dirpath}/apo.pdb') + cmd.remove("polymer") + cmd.save(f'{dirpath}/lig.pdb') + cmd.save(f'{dirpath}/lig.mol2') + ifs = oechem.oemolistream(f'{dirpath}/lig.pdb') + oemol = oechem.OEMol() + oechem.OEReadMolecule(ifs, oemol) + ifs.close() + ofs = oechem.oemolostream() + oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) + oechem.OEAddExplicitHydrogens(oemol) + if ofs.open(f'{dirpath}/charged.mol2'): + oechem.OEWriteMolecule(ofs, oemol) + ofs.close() + # else: + # # cmd.reinitialize() + # # cmd.load(f'{dirpath}/apo.pdb') + # # cmd.remove("polymer") + # # cmd.save(f'{dirpath}/lig.pdb') + # # cmd.save(f'{dirpath}/lig.mol2') + # ofs = oechem.oemolostream() + # oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) + # oechem.OEAddExplicitHydrogens(oemol) + # if ofs.open(f'{dirpath}/charged.mol2'): + # oechem.OEWriteMolecule(ofs, oemol) + # ofs.close() + # if ofs.open(f'{dirpath}/lig.mol2'): + # oechem.OEWriteMolecule(ofs, oemol) + # ofs.close() + # if ofs.open(f'{dirpath}/lig.pdb'): + # oechem.OEWriteMolecule(ofs, oemol) + # ofs.close() cmd.reinitialize() cmd.load(f'{dirpath}/apo.pdb') cmd.remove("resn UNL or resn UNK") @@ -251,9 +251,9 @@ def reload_system(self, ln: str, smis: oechem.OEMolBase, old_pdb: str, is_oe_alr cmd.do("save {}".format(self.config.pdb_file_name)) print(os.getcwd(), self.config.tempdir, self.config.pdb_file_name ) self.pdb = app.PDBFile(self.config.pdb_file_name) - with open(self.config.pdb_file_name, 'w') as f2: - app.PDBFile.writeFile(copy.deepcopy(self.pdb.getTopology()), copy.deepcopy(self.pdb.getPositions()), f2, keepIds=True) - self.pdb = app.PDBFile(self.config.pdb_file_name) + # with open(self.config.pdb_file_name, 'w') as f2: + # app.PDBFile.writeFile(copy.deepcopy(self.pdb.getTopology()), copy.deepcopy(self.pdb.getPositions()), f2, keepIds=True) + # self.pdb = app.PDBFile(self.config.pdb_file_name) self.topology, self.positions = copy.deepcopy(self.pdb.getTopology()), copy.deepcopy(self.pdb.getPositions()) self.mol = Molecule.from_openeye(smis, allow_undefined_stereo=True) self.__setup_system_im(oemol=smis) From 3b4c719a5e70b87817c9a33a6dcbdaddc1db80f2 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 02:53:38 -0500 Subject: [PATCH 047/271] updated examples --- rlmm/environment/systemloader.py | 16 +++++++++------- 1 file changed, 9 insertions(+), 7 deletions(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 6ab6821..8400b78 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -126,10 +126,10 @@ def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p with tempfile.TemporaryDirectory() as dirpath: dirpath = self.config.tempdir # app.Modeller(self.topology, self.positions) - with open(f'{dirpath}/apo.pdb', 'w') as f: - app.PDBFile.writeFile(self.get_topology(), - self.get_positions(), - file=f, keepIds=True) + # with open(f'{dirpath}/apo.pdb', 'w') as f: + # app.PDBFile.writeFile(self.get_topology(), + # self.get_positions(), + # file=f, keepIds=True) # if lig_mol is not None and oemol is None: cmd.reinitialize() @@ -226,7 +226,7 @@ def get_system(self, params, explict=False, save_parms=True): logger.log("Loading inital system", self.config.pdb_file_name) self.pdb = app.PDBFile(self.config.pdb_file_name) self.topology, self.positions = self.pdb.getTopology(), self.pdb.getPositions() - + shutil.copy(self.config.pdb_file_name, self.config.tempdir + "apo.pdb") self.__setup_system_im(lig_mol=self.config.ligand_file_name, save_params=os.getcwd() + "/" + self.config.tempdir, save_prefix='inital_') @@ -238,17 +238,19 @@ def reload_system(self, ln: str, smis: oechem.OEMolBase, old_pdb: str, is_oe_alr logger.log("Loading {} with new smiles {}".format(old_pdb, ln)) with tempfile.TemporaryDirectory() as dirpath: dirpath = self.config.tempdir - ofs = oechem.oemolostream("{}/newlig.sdf".format(dirpath)) + ofs = oechem.oemolostream("{}/newlig.mol2".format(dirpath)) oechem.OEWriteMolecule(ofs, smis) ofs.close() cmd.reinitialize() cmd.do("load {}".format(old_pdb)) cmd.do("remove not polymer") - cmd.do("load {}/newlig.sdf, UNL".format(dirpath)) + cmd.do("load {}/newlig.mol2, UNL".format(dirpath)) cmd.do("alter UNL, resn='UNL'") cmd.do("alter UNL, chain='A'") self.config.pdb_file_name = self.config.tempdir + "reloaded.pdb" cmd.do("save {}".format(self.config.pdb_file_name)) + cmd.do("save {}".format(self.config.tempdir + "apo.pdb")) + print(os.getcwd(), self.config.tempdir, self.config.pdb_file_name ) self.pdb = app.PDBFile(self.config.pdb_file_name) # with open(self.config.pdb_file_name, 'w') as f2: From c69dfd43d15f9bb8056a9782e60aa2a91ce9f891 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 03:25:09 -0500 Subject: [PATCH 048/271] updated examples --- rlmm/environment/openmmWrapper.py | 277 +++++++++++++++++++++++++++++- rlmm/environment/systemloader.py | 2 +- 2 files changed, 277 insertions(+), 2 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 58c5508..ca484aa 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -6,7 +6,10 @@ from openmmtools import integrators from simtk import unit from simtk.openmm import app - +from openmmtools import testsystems, cache +from openmmtools.states import ThermodynamicState, SamplerState +from openmmtools.mcmc import GHMCMove, MCMCSampler, LangevinSplittingDynamicsMove, SequenceMove, MCDisplacementMove, MCRotationMove +from openmmtools import integrators from rlmm.utils.config import Config @@ -21,6 +24,278 @@ def __init__(self, config_dict): self.__dict__.update(config_dict) +class MCMCOpenMMSimulationWrapper: + class Config(Config): + def __init__(self, args): + self.parameters = SystemParams(args['params']) + self.systemloader = None + if args is not None: + self.__dict__.update(args) + + def get_obj(self, system_loader, *args, **kwargs): + self.systemloader = system_loader + return OpenMMSimulationWrapper(self, *args, **kwargs) + + def rearrange_forces_implicit(self, system): + protein_index = set(self.config.systemloader.get_selection_protein()) + ligand_index = set(self.config.systemloader.get_selection_ligand()) + assert (len(protein_index.union(ligand_index)) == system.getNumParticles()) + nb_id = None + fb_id = None + for force_idnum, force in enumerate(system.getForces()): + if force.__class__.__name__ in ['CMMotionRemover']: # valence + force.setForceGroup(0) + elif force.__class__.__name__ in ['NonbondedForce']: + force.setForceGroup(1) + nb_id = force_idnum + elif force.__class__.__name__ in ['CustomGBForce']: + force.setForceGroup(1) + fb_id = force_idnum + + system.addForce(copy.deepcopy(system.getForce(nb_id))) + new_id = len(system.getForces()) - 1 + for ligand_atom in ligand_index: + system.getForce(new_id).setParticleParameters(ligand_atom, 0, 0, 0) + for i in range(system.getForce(new_id).getNumExceptions()): + data = system.getForce(new_id).getExceptionParameters(i) + if data[0] in ligand_index and data[1] in protein_index: + system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, 0, 0) + elif data[0] in protein_index and data[1] in ligand_index: + system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, 0, 0) + elif data[0] in ligand_index and data[1] in ligand_index: + system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, 0, 0) + system.getForce(new_id).setForceGroup(2) + + system.addForce(copy.deepcopy(system.getForce(fb_id))) + new_id = len(system.getForces()) - 1 + for ts, ligand_atom in enumerate(ligand_index): + idata = system.getForce(new_id).getParticleParameters(ligand_atom) + dl2 = list(idata) + dl2[0] = 0.0 + dl2 = tuple(dl2) + system.getForce(new_id).setParticleParameters(ligand_atom, dl2) + system.getForce(new_id).setForceGroup(2) + + system.addForce(copy.deepcopy(system.getForce(nb_id))) + new_id = len(system.getForces()) - 1 + for protein_atom in protein_index: + system.getForce(new_id).setParticleParameters(protein_atom, 0, 0, 0) + for i in range(system.getForce(new_id).getNumExceptions()): + data = system.getForce(new_id).getExceptionParameters(i) + if data[0] in ligand_index and data[1] in protein_index: + system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, 0, 0) + elif data[0] in protein_index and data[1] in ligand_index: + system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, 0, 0) + elif data[0] in protein_index and data[1] in protein_index: + system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, 0, 0) + system.getForce(new_id).setForceGroup(3) + + system.addForce(copy.deepcopy(system.getForce(fb_id))) + new_id = len(system.getForces()) - 1 + for ts, protein_atom in enumerate(protein_index): + idata = system.getForce(new_id).getParticleParameters(protein_atom) + dl2 = list(idata) + dl2[0] = 0.0 + dl2 = tuple(dl2) + system.getForce(new_id).setParticleParameters(protein_atom, dl2) + system.getForce(new_id).setForceGroup(3) + + bad_ids = [] + + harmonic_bond_force_com = mm.HarmonicBondForce() + harmonic_bond_force_apo = mm.HarmonicBondForce() + harmonic_bond_force_lig = mm.HarmonicBondForce() + + periodic_torsion_force_com = mm.PeriodicTorsionForce() + periodic_torsion_force_apo = mm.PeriodicTorsionForce() + periodic_torsion_force_lig = mm.PeriodicTorsionForce() + + harmonic_angle_force_com = mm.HarmonicAngleForce() + harmonic_angle_force_apo = mm.HarmonicAngleForce() + harmonic_angle_force_lig = mm.HarmonicAngleForce() + + protein_index = set(self.config.systemloader.get_selection_protein()) + ligand_index = set(self.config.systemloader.get_selection_ligand()) + + for id_name, force in enumerate(system.getForces()): + if force.__class__.__name__ in ['HarmonicAngleForce']: + bad_ids.append(id_name) + for i in range(force.getNumAngles()): + args = force.getAngleParameters(i) + harmonic_angle_force_com.addAngle(*args) + if all(map(lambda pos_: pos_ in protein_index, args[:3])): + harmonic_angle_force_apo.addAngle(*args) + elif all(map(lambda pos_: pos_ in ligand_index, args[:3])): + harmonic_angle_force_lig.addAngle(*args) + else: + assert (False) + + elif force.__class__.__name__ in ['HarmonicBondForce']: + bad_ids.append(id_name) + for i in range(force.getNumBonds()): + args = force.getBondParameters(i) + harmonic_bond_force_com.addBond(*args) + if all(map(lambda pos_: pos_ in protein_index, args[:2])): + harmonic_bond_force_apo.addBond(*args) + elif all(map(lambda pos_: pos_ in ligand_index, args[:2])): + harmonic_bond_force_lig.addBond(*args) + else: + assert (False) + + elif force.__class__.__name__ in ['PeriodicTorsionForce']: + bad_ids.append(id_name) + for i in range(force.getNumTorsions()): + args = force.getTorsionParameters(i) + periodic_torsion_force_com.addTorsion(*args) + if all(map(lambda pos_: pos_ in protein_index, args[:4])): + periodic_torsion_force_apo.addTorsion(*args) + elif all(map(lambda pos_: pos_ in ligand_index, args[:4])): + periodic_torsion_force_lig.addTorsion(*args) + else: + assert (False) + + bad_ids.sort(reverse=True) + for bad_id in bad_ids: + system.removeForce(bad_id) + + fcount = len(system.getForces()) + system.addForce(harmonic_angle_force_com) + system.getForce(fcount).setForceGroup(1) + fcount += 1 + system.addForce(harmonic_angle_force_apo) + system.getForce(fcount).setForceGroup(2) + fcount += 1 + system.addForce(harmonic_angle_force_lig) + system.getForce(fcount).setForceGroup(3) + fcount += 1 + + system.addForce(periodic_torsion_force_com) + system.getForce(fcount).setForceGroup(1) + fcount += 1 + system.addForce(periodic_torsion_force_apo) + system.getForce(fcount).setForceGroup(2) + fcount += 1 + system.addForce(periodic_torsion_force_lig) + system.getForce(fcount).setForceGroup(3) + fcount += 1 + + system.addForce(harmonic_bond_force_com) + system.getForce(fcount).setForceGroup(1) + fcount += 1 + system.addForce(harmonic_bond_force_apo) + system.getForce(fcount).setForceGroup(2) + fcount += 1 + system.addForce(harmonic_bond_force_lig) + system.getForce(fcount).setForceGroup(3) + fcount += 1 + + system.addForce(mm.RMSDForce(self.config.systemloader.get_positions(), list(protein_index))) + system.getForce(fcount).setForceGroup(4) + + def __init__(self, config_: Config, ln=None, prior_sim=None): + """ + + :param systemLoader: + :param config: + """ + self.config = config_ + if ln is None: + system = self.config.systemloader.get_system(self.config.parameters.createSystem) + else: + system = ln.system + + self.rearrange_forces_implicit(system) + + thermodynamic_state = ThermodynamicState(system=system, temperature=self.config.parameters.integrator_params['temperature']) + sampler_state = SamplerState(positions=self.config.systemloader.get_positions()) + + atoms = set(self.config.systemloader.get_selection_ligand()) + subset_move = MCDisplacementMove(atom_subset=atoms, displacement_sigma=1 * unit.angstrom) + subset_rot = MCRotationMove(atom_subset=atoms) + langevin_move = LangevinSplittingDynamicsMove(self.config.parameters.integrator_params['temperature'], n_steps=1000, + reassign_velocities=False, n_restart_attempts=6,splitting='V0 V1 R O R V1 V0') + sequence_move = SequenceMove([subset_move, subset_rot, langevin_move]) + sampler = MCMCSampler(thermodynamic_state, sampler_state, move=sequence_move) + + cache.global_context_cache.set_platform(self.config.parameters.platform, self.config.parameters.platform_config) + cache.global_context_cache.time_to_live = 10 + + integrator = integrators.LangevinIntegrator(splitting='V0 V1 R O R V1 V0', + temperature=self.config.parameters.integrator_params['temperature'], + timestep=self.config.parameters.integrator_params['timestep']) + integrator.setConstraintTolerance(self.config.parameters.integrator_setConstraintTolerance) + sampler.minimize(self.config.parameters.minMaxIters) + + # prepare simulation + prior_sim_vel = None + if prior_sim is not None: + prior_sim_vel = prior_sim.context.getState(getVelocities=True).getVelocities(asNumpy=True) + del prior_sim + + protein_index = set(self.config.systemloader.get_selection_protein()) + + if prior_sim_vel is not None: + self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) + cur_vel = self.simulation.context.getState(getVelocities=True).getVelocities(asNumpy=True) + for i in protein_index: + cur_vel[i] = prior_sim_vel[i] + self.simulation.context.setVelocities(cur_vel) + else: + self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) + + def translate(self, x, y, z, ligand_only=None, minimize=True): + """ + + :param x: + :param y: + :param z: + :param minimize: + """ + pos = self.simulation.context.getState(getPositions=True, getVelocities=True) + pos = pos.getPositions(asNumpy=True) + + if ligand_only is None: + pos += np.array([x, y, z]) * unit.angstrom + else: + pos[ligand_only] += np.array([x, y, z]) * unit.angstrom + + if minimize: + self.simulation.minimizeEnergy() + self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) + + def run(self, steps): + """ + + :param steps: + """ + self.simulation.step(steps) + + def get_coordinates(self): + """ + + :return: + """ + return self.simulation.context.getState(getPositions=True).getPositions(asNumpy=True) + + def get_pdb(self, file_name=None): + """ + + :return: + """ + if file_name is None: + output = StringIO() + else: + output = open(file_name, 'w') + + app.PDBFile.writeFile(self.simulation.topology, + self.simulation.context.getState(getPositions=True).getPositions(), + file=output) + if file_name is None: + return output.getvalue() + else: + output.close() + return True + class OpenMMSimulationWrapper: class Config(Config): def __init__(self, args): diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 8400b78..1c5503e 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -266,7 +266,7 @@ def get_selection_ids(self, select_cmd): with tempfile.NamedTemporaryFile('w') as f: app.PDBFile.writeFile(self.get_topology(), self.get_positions(), - file=f) + file=f, keepIds=True) cmd.reinitialize() cmd.load(f.name, object="pdb", format='pdb') cmd.select("sele", select_cmd) From c35e2f50542b7325d26b9e843625f02cc81a2e95 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 07:38:37 -0500 Subject: [PATCH 049/271] updated examples --- examples/example1_config.yaml | 19 +++-- rlmm/environment/openmmEnv.py | 29 ++----- rlmm/environment/openmmWrapper.py | 131 +++++++++++++----------------- rlmm/environment/systemloader.py | 3 +- rlmm/rl/Expert.py | 3 +- 5 files changed, 80 insertions(+), 105 deletions(-) diff --git a/examples/example1_config.yaml b/examples/example1_config.yaml index c6404e3..5043549 100644 --- a/examples/example1_config.yaml +++ b/examples/example1_config.yaml @@ -1,7 +1,7 @@ env: - sim_steps: 1000 # one sim step will be 2ps, number of simulations steps to take at a time - samples_per_step: 256 #so every ligand is simulated for 512ps number of sim_steps to take, should be at least 128 to correctly sample mmgbsa scores - movie_frames: 64 # number of snapshots to save per env step, ideally divides samples per step + sim_steps: 30 # one sim step will be 2ps, number of simulations steps to take at a time + samples_per_step: 30 #so every ligand is simulated for 512ps number of sim_steps to take, should be at least 128 to correctly sample mmgbsa scores + movie_frames: 30 # number of snapshots to save per env step, ideally divides samples per step verbose: True tempdir : 'runs/' @@ -22,7 +22,10 @@ obsmethods: - module : PDBFile openmmWrapper: - - module : OpenMMSimulationWrapper + - module : MCMCOpenMMSimulationWrapper + - n_steps : 10 + - hybrid : False + - displacement_sigma : 1 - params : { 'minMaxIters' : 0, @@ -43,9 +46,9 @@ openmmWrapper: { 'UseCpuPme' : 'false', 'Precision' : 'mixed', - 'DeterministicForces' : 'false', - 'UseBlockingSync' : 'false', - 'DeviceIndex' : "0" +# 'DeterministicForces' : 'false', +# 'UseBlockingSync' : 'false', +# 'DeviceIndex' : "0" }, - 'platform': mm.Platform.getPlatformByName('CUDA') + 'platform': mm.Platform.getPlatformByName('OpenCL') } diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index 2aa5c30..51134fd 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -117,14 +117,9 @@ def step(self, action, sim_steps=10): 'com': np.zeros((self.samples_per_step)), 'lig': np.zeros((self.samples_per_step))} for i in tqdm(range(self.samples_per_step), desc="running {} steps per sample".format(self.sim_steps)): - enthalpies['apo'][i] = self.openmm_simulation.simulation.context.getState(getEnergy=True, groups={0, - 2}).getPotentialEnergy().value_in_unit( - unit.kilojoule / unit.mole) - enthalpies['com'][i] = self.openmm_simulation.simulation.context.getState(getEnergy=True, groups={0, - 1}).getPotentialEnergy().value_in_unit( - unit.kilojoule / unit.mole) - enthalpies['lig'][i] = self.openmm_simulation.simulation.context.getState(getEnergy=True, groups={3}).getPotentialEnergy().value_in_unit( - unit.kilojoule / unit.mole) + enthalpies['apo'][i] = self.openmm_simulation.get_enthalpies(groups={0, 2}) + enthalpies['com'][i] = self.openmm_simulation.get_enthalpies(groups={0, 1}) + enthalpies['lig'][i] = self.openmm_simulation.get_enthalpies(groups={3}) self.openmm_simulation.run(self.sim_steps) if i % self.movie_sample == 0: @@ -157,19 +152,12 @@ def reset(self): enthalpies = {'apo': np.zeros((self.samples_per_step)), 'com': np.zeros((self.samples_per_step)), 'lig': np.zeros((self.samples_per_step))} - pbar = tqdm(range(self.samples_per_step), desc="running {} steps per sample".format(self.sim_steps * 2)) + pbar = tqdm(range(self.samples_per_step), desc="running {} steps per sample".format(self.sim_steps )) for i in pbar: - rmsd = np.mean(np.abs(self.openmm_simulation.simulation.context.getState(getForces=True, groups={4}).getForces(asNumpy=True))) - pbar.set_postfix({"rmsd" : rmsd}) - enthalpies['apo'][i] = self.openmm_simulation.simulation.context.getState(getEnergy=True, groups={0, - 2}).getPotentialEnergy().value_in_unit( - unit.kilojoule / unit.mole) - enthalpies['com'][i] = self.openmm_simulation.simulation.context.getState(getEnergy=True, groups={0, - 1}).getPotentialEnergy().value_in_unit( - unit.kilojoule / unit.mole) - enthalpies['lig'][i] = self.openmm_simulation.simulation.context.getState(getEnergy=True, groups={3}).getPotentialEnergy().value_in_unit( - unit.kilojoule / unit.mole) - self.openmm_simulation.run(self.sim_steps * 2) # 2777 + enthalpies['apo'][i] = self.openmm_simulation.get_enthalpies(groups={0,2}) + enthalpies['com'][i] = self.openmm_simulation.get_enthalpies(groups={0,1}) + enthalpies['lig'][i] = self.openmm_simulation.get_enthalpies(groups={3}) + self.openmm_simulation.run(self.sim_steps) # 2777 if i % self.movie_sample == 0: self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 @@ -177,6 +165,7 @@ def reset(self): mmgbsa, err = self.mmgbsa(enthalpies) self.data['mmgbsa'].append((mmgbsa, err)) logger.log('dgbind', mmgbsa, err) + exit() return self.get_obs() def render(self, mode='human', close=False): diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index ca484aa..869f0ec 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -3,14 +3,16 @@ import numpy as np import simtk.openmm as mm +from openmmtools import cache from openmmtools import integrators +from openmmtools.mcmc import HMCMove, WeightedMove, MCMCSampler, LangevinSplittingDynamicsMove, SequenceMove, \ + MCDisplacementMove, MCRotationMove +from openmmtools.states import ThermodynamicState, SamplerState from simtk import unit from simtk.openmm import app -from openmmtools import testsystems, cache -from openmmtools.states import ThermodynamicState, SamplerState -from openmmtools.mcmc import GHMCMove, MCMCSampler, LangevinSplittingDynamicsMove, SequenceMove, MCDisplacementMove, MCRotationMove -from openmmtools import integrators + from rlmm.utils.config import Config +from rlmm.utils.loggers import make_message_writer class SystemParams(Config): @@ -34,7 +36,7 @@ def __init__(self, args): def get_obj(self, system_loader, *args, **kwargs): self.systemloader = system_loader - return OpenMMSimulationWrapper(self, *args, **kwargs) + return MCMCOpenMMSimulationWrapper(self, *args, **kwargs) def rearrange_forces_implicit(self, system): protein_index = set(self.config.systemloader.get_selection_protein()) @@ -192,90 +194,64 @@ def rearrange_forces_implicit(self, system): system.addForce(mm.RMSDForce(self.config.systemloader.get_positions(), list(protein_index))) system.getForce(fcount).setForceGroup(4) - def __init__(self, config_: Config, ln=None, prior_sim=None): + def __init__(self, config_: Config): """ :param systemLoader: :param config: """ self.config = config_ - if ln is None: - system = self.config.systemloader.get_system(self.config.parameters.createSystem) - else: - system = ln.system - - self.rearrange_forces_implicit(system) - - thermodynamic_state = ThermodynamicState(system=system, temperature=self.config.parameters.integrator_params['temperature']) - sampler_state = SamplerState(positions=self.config.systemloader.get_positions()) - - atoms = set(self.config.systemloader.get_selection_ligand()) - subset_move = MCDisplacementMove(atom_subset=atoms, displacement_sigma=1 * unit.angstrom) - subset_rot = MCRotationMove(atom_subset=atoms) - langevin_move = LangevinSplittingDynamicsMove(self.config.parameters.integrator_params['temperature'], n_steps=1000, - reassign_velocities=False, n_restart_attempts=6,splitting='V0 V1 R O R V1 V0') - sequence_move = SequenceMove([subset_move, subset_rot, langevin_move]) - sampler = MCMCSampler(thermodynamic_state, sampler_state, move=sequence_move) - - cache.global_context_cache.set_platform(self.config.parameters.platform, self.config.parameters.platform_config) - cache.global_context_cache.time_to_live = 10 - - integrator = integrators.LangevinIntegrator(splitting='V0 V1 R O R V1 V0', - temperature=self.config.parameters.integrator_params['temperature'], - timestep=self.config.parameters.integrator_params['timestep']) - integrator.setConstraintTolerance(self.config.parameters.integrator_setConstraintTolerance) - sampler.minimize(self.config.parameters.minMaxIters) - - # prepare simulation - prior_sim_vel = None - if prior_sim is not None: - prior_sim_vel = prior_sim.context.getState(getVelocities=True).getVelocities(asNumpy=True) - del prior_sim - - protein_index = set(self.config.systemloader.get_selection_protein()) - - if prior_sim_vel is not None: - self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) - cur_vel = self.simulation.context.getState(getVelocities=True).getVelocities(asNumpy=True) - for i in protein_index: - cur_vel[i] = prior_sim_vel[i] - self.simulation.context.setVelocities(cur_vel) - else: - self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) - - def translate(self, x, y, z, ligand_only=None, minimize=True): - """ - - :param x: - :param y: - :param z: - :param minimize: - """ - pos = self.simulation.context.getState(getPositions=True, getVelocities=True) - pos = pos.getPositions(asNumpy=True) - - if ligand_only is None: - pos += np.array([x, y, z]) * unit.angstrom - else: - pos[ligand_only] += np.array([x, y, z]) * unit.angstrom - - if minimize: - self.simulation.minimizeEnergy() - self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) + self.logger = make_message_writer(self.config.verbose, self.__class__.__name__) + with self.logger("__init__") as logger: + if self.config.systemloader.system is None: + system = self.config.systemloader.get_system(self.config.parameters.createSystem) + else: + system = self.config.systemloader.system + self.topology = self.config.systemloader.get_topology() + self.rearrange_forces_implicit(system) + + self.thermodynamic_state = ThermodynamicState(system=system, + temperature=self.config.parameters.integrator_params[ + 'temperature']) + self.sampler_state = SamplerState(positions=self.config.systemloader.get_positions()) + + atoms = list(set(self.config.systemloader.get_selection_ligand())) + subset_move = MCDisplacementMove(atom_subset=atoms, displacement_sigma=self.config.displacement_sigma * unit.angstrom) + subset_rot = MCRotationMove(atom_subset=atoms) + langevin_move = LangevinSplittingDynamicsMove( + timestep=self.config.parameters.integrator_params['timestep'], + n_steps=self.config.n_steps, + reassign_velocities=False, + n_restart_attempts=6, + splitting='V0 V1 R O R V1 V0') + if self.config.hybrid: + langevin_move = WeightedMove([(HMCMove(n_steps=self.config.n_steps, + timestep=self.config.parameters.integrator_params['timestep']), + 0.5), + (langevin_move, 0.5)]) + + sequence_move = SequenceMove([subset_move, subset_rot, langevin_move]) + self.sampler = MCMCSampler(self.thermodynamic_state, self.sampler_state, move=sequence_move) + + cache.global_context_cache.set_platform(self.config.parameters.platform, + self.config.parameters.platform_config) + cache.global_context_cache.time_to_live = 10 + + self.sampler.minimize(self.config.parameters.minMaxIters) def run(self, steps): """ :param steps: """ - self.simulation.step(steps) + self.sampler.run(steps) def get_coordinates(self): """ :return: """ - return self.simulation.context.getState(getPositions=True).getPositions(asNumpy=True) + return self.sampler.sampler_state.positions def get_pdb(self, file_name=None): """ @@ -287,8 +263,8 @@ def get_pdb(self, file_name=None): else: output = open(file_name, 'w') - app.PDBFile.writeFile(self.simulation.topology, - self.simulation.context.getState(getPositions=True).getPositions(), + app.PDBFile.writeFile(self.topology, + self.sampler.sampler_state.positions, file=output) if file_name is None: return output.getvalue() @@ -296,6 +272,11 @@ def get_pdb(self, file_name=None): output.close() return True + def get_enthalpies(self, groups=None): + return cache.global_context_cache.get_context(self.thermodynamic_state)[0].getState(getEnergy=True, groups=groups).getPotentialEnergy().value_in_unit( + unit.kilojoule / unit.mole) + + class OpenMMSimulationWrapper: class Config(Config): def __init__(self, args): @@ -461,7 +442,6 @@ def rearrange_forces_implicit(self, system): system.getForce(fcount).setForceGroup(3) fcount += 1 - system.addForce(mm.RMSDForce(self.config.systemloader.get_positions(), list(protein_index))) system.getForce(fcount).setForceGroup(4) @@ -557,3 +537,6 @@ def get_pdb(self, file_name=None): else: output.close() return True + + def get_enthalpies(self, groups=None): + return self.simulation.context.getState(getEnergy=True, groups=groups).getPotentialEnergy().value_in_unit(unit.kilojoule / unit.mole) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 1c5503e..50d3cf5 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -75,7 +75,7 @@ def __init__(self, config_: Config): self.logger = make_message_writer(self.config.verbose, self.__class__.__name__) with self.logger("__init__") as logger: super().__init__(config_) - + self.system = None ofs = oechem.oemolistream(self.config.ligand_file_name) oemol = oechem.OEMol() oechem.OEReadMolecule(ofs, oemol) @@ -321,6 +321,7 @@ def __init__(self, config_: Config): self.config = config_ self.pdb = app.PDBFile(self.config.pdb_file_name) self.forcefield = app.ForceField('amber14-all.xml', 'amber14/tip3pfb.xml') + self.system = None # TODO: default just move everything around, but this needs to param on ligand. def get_mobile(self): diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 26d63ae..9fb5a4f 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -423,8 +423,7 @@ def choose_action(self, pdb_string): # try: new_mol, new_mol2, gs, action = data[idx] self.env.systemloader.reload_system(gs, new_mol, "{}/test.pdb".format(dirname)) - self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, - ln=self.env.systemloader) + self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader) not_worked = False # except Exception as e: # out = oechem.oemolostream() From 7d2ac851a2582d3086f680346665612b74997409 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 07:44:43 -0500 Subject: [PATCH 050/271] updated examples --- rlmm/environment/openmmEnv.py | 1 - rlmm/environment/openmmWrapper.py | 3 +++ 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index 51134fd..ba25e05 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -165,7 +165,6 @@ def reset(self): mmgbsa, err = self.mmgbsa(enthalpies) self.data['mmgbsa'].append((mmgbsa, err)) logger.log('dgbind', mmgbsa, err) - exit() return self.get_obs() def render(self, mode='human', close=False): diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 869f0ec..bb5304d 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -244,6 +244,9 @@ def run(self, steps): :param steps: """ + for j in range(self.config.ligand_pertubation_samples - 1): + self.sampler.move.move_list[0].apply(self.sampler.thermodynamic_state, self.sampler.sampler_state) + self.sampler.move.move_list[1].apply(self.sampler.thermodynamic_state, self.sampler.sampler_state) self.sampler.run(steps) def get_coordinates(self): From 35b747777f2e6a22d5ec6fba845f19412a478a10 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 07:52:41 -0500 Subject: [PATCH 051/271] updated examples --- examples/example1.py | 2 +- rlmm/environment/openmmWrapper.py | 8 +++++--- 2 files changed, 6 insertions(+), 4 deletions(-) diff --git a/examples/example1.py b/examples/example1.py index b80ea31..e34cedd 100644 --- a/examples/example1.py +++ b/examples/example1.py @@ -40,7 +40,7 @@ def test_load_test_system(): setup_temp_files(config) shutil.copy('rlmm/tests/test_config.yaml', config.configs['tempdir'] + "config.yaml") env = OpenMMEnv(OpenMMEnv.Config(config.configs)) - policy = ExpertPolicy(env,num_returns=-1, orig_pdb=config.configs['systemloader'].pdb_file_name) + policy = ExpertPolicy(env,num_returns=-1, sort='iscores', orig_pdb=config.configs['systemloader'].pdb_file_name) obs = env.reset() energies = [] diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index bb5304d..ce87780 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -205,8 +205,12 @@ def __init__(self, config_: Config): with self.logger("__init__") as logger: if self.config.systemloader.system is None: system = self.config.systemloader.get_system(self.config.parameters.createSystem) + cache.global_context_cache.set_platform(self.config.parameters.platform, + self.config.parameters.platform_config) + cache.global_context_cache.time_to_live = 10 else: system = self.config.systemloader.system + self.topology = self.config.systemloader.get_topology() self.rearrange_forces_implicit(system) @@ -233,9 +237,7 @@ def __init__(self, config_: Config): sequence_move = SequenceMove([subset_move, subset_rot, langevin_move]) self.sampler = MCMCSampler(self.thermodynamic_state, self.sampler_state, move=sequence_move) - cache.global_context_cache.set_platform(self.config.parameters.platform, - self.config.parameters.platform_config) - cache.global_context_cache.time_to_live = 10 + self.sampler.minimize(self.config.parameters.minMaxIters) From e91ee61e5589db63dfa62b0489d8c26a4a6308f7 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 08:04:17 -0500 Subject: [PATCH 052/271] updated examples --- rlmm/environment/openmmWrapper.py | 11 ++++++++++- 1 file changed, 10 insertions(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index ce87780..628adc4 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -208,8 +208,12 @@ def __init__(self, config_: Config): cache.global_context_cache.set_platform(self.config.parameters.platform, self.config.parameters.platform_config) cache.global_context_cache.time_to_live = 10 + prot_atoms = None else: system = self.config.systemloader.system + past_sampler_state_velocities = self.sampler_state.velocities() + prot_atoms = list(self.config.systemloader.get_selection_protein()) + self.topology = self.config.systemloader.get_topology() self.rearrange_forces_implicit(system) @@ -238,8 +242,13 @@ def __init__(self, config_: Config): self.sampler = MCMCSampler(self.thermodynamic_state, self.sampler_state, move=sequence_move) - self.sampler.minimize(self.config.parameters.minMaxIters) + if prot_atoms is not None: + new_vels = self.sampler.sampler_state.velocities() + for i in prot_atoms: + new_vels[i] = past_sampler_state_velocities[i] + self.sampler.sampler_state.velocities(new_vels) + self.sampler_state.velocities(new_vels) def run(self, steps): """ From e4d674e71fca38c34d9814e94e57ad216f074a90 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 08:18:29 -0500 Subject: [PATCH 053/271] updated examples --- rlmm/environment/openmmWrapper.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 628adc4..21b786d 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -231,7 +231,8 @@ def __init__(self, config_: Config): n_steps=self.config.n_steps, reassign_velocities=False, n_restart_attempts=6, - splitting='V0 V1 R O R V1 V0') + splitting='V0 V1 R O R V1 V0', + constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) if self.config.hybrid: langevin_move = WeightedMove([(HMCMove(n_steps=self.config.n_steps, timestep=self.config.parameters.integrator_params['timestep']), From a65e3bab46835eded7adbabf96ae896fb696fd48 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 08:35:18 -0500 Subject: [PATCH 054/271] updated examples --- rlmm/environment/openmmWrapper.py | 4 ++-- rlmm/rl/Expert.py | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 21b786d..3e274fa 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -194,7 +194,7 @@ def rearrange_forces_implicit(self, system): system.addForce(mm.RMSDForce(self.config.systemloader.get_positions(), list(protein_index))) system.getForce(fcount).setForceGroup(4) - def __init__(self, config_: Config): + def __init__(self, config_: Config, old_sampler_state=None): """ :param systemLoader: @@ -211,7 +211,7 @@ def __init__(self, config_: Config): prot_atoms = None else: system = self.config.systemloader.system - past_sampler_state_velocities = self.sampler_state.velocities() + past_sampler_state_velocities = old_sampler_state.velocities() prot_atoms = list(self.config.systemloader.get_selection_protein()) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 9fb5a4f..b319893 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -423,7 +423,7 @@ def choose_action(self, pdb_string): # try: new_mol, new_mol2, gs, action = data[idx] self.env.systemloader.reload_system(gs, new_mol, "{}/test.pdb".format(dirname)) - self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader) + self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, self.env.openmm_simulation) not_worked = False # except Exception as e: # out = oechem.oemolostream() From 76d1245484aee9b3bc46375ab8d20857d941cd6d Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 08:47:07 -0500 Subject: [PATCH 055/271] updated examples --- rlmm/environment/openmmWrapper.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 3e274fa..f18db45 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -211,7 +211,7 @@ def __init__(self, config_: Config, old_sampler_state=None): prot_atoms = None else: system = self.config.systemloader.system - past_sampler_state_velocities = old_sampler_state.velocities() + past_sampler_state_velocities = old_sampler_state.sampler.sampler_state.velocities() prot_atoms = list(self.config.systemloader.get_selection_protein()) From 5b899270a7292692f883c4eb76b50879b14bbc40 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 09:13:59 -0500 Subject: [PATCH 056/271] updated examples --- rlmm/environment/openmmWrapper.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index f18db45..c5df8af 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -211,7 +211,7 @@ def __init__(self, config_: Config, old_sampler_state=None): prot_atoms = None else: system = self.config.systemloader.system - past_sampler_state_velocities = old_sampler_state.sampler.sampler_state.velocities() + past_sampler_state_velocities = old_sampler_state.sampler.sampler_state.velocities prot_atoms = list(self.config.systemloader.get_selection_protein()) @@ -245,7 +245,7 @@ def __init__(self, config_: Config, old_sampler_state=None): self.sampler.minimize(self.config.parameters.minMaxIters) if prot_atoms is not None: - new_vels = self.sampler.sampler_state.velocities() + new_vels = self.sampler.sampler_state.velocities for i in prot_atoms: new_vels[i] = past_sampler_state_velocities[i] self.sampler.sampler_state.velocities(new_vels) From 38982eb59bc228a2932d952d4b6a6bb4d1b0ef7a Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 09:26:06 -0500 Subject: [PATCH 057/271] updated examples --- rlmm/environment/openmmWrapper.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index c5df8af..e215b6a 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -248,8 +248,8 @@ def __init__(self, config_: Config, old_sampler_state=None): new_vels = self.sampler.sampler_state.velocities for i in prot_atoms: new_vels[i] = past_sampler_state_velocities[i] - self.sampler.sampler_state.velocities(new_vels) - self.sampler_state.velocities(new_vels) + self.sampler.sampler_state._set_velocities(new_vels, False) + self.sampler_state._set_velocities(new_vels, False) def run(self, steps): """ From 1e0c8266a00558d1a8e1c452b7cae3665c4c6d37 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 09:58:59 -0500 Subject: [PATCH 058/271] updated examples --- examples/example2.py | 2 +- main.py | 2 +- rlmm/environment/actions.py | 99 ++++++++++++- rlmm/environment/openmmWrapper.py | 6 +- rlmm/rl/Expert.py | 236 ++---------------------------- rlmm/tests/test_env.py | 2 +- 6 files changed, 122 insertions(+), 225 deletions(-) diff --git a/examples/example2.py b/examples/example2.py index 8140083..27dedf4 100644 --- a/examples/example2.py +++ b/examples/example2.py @@ -1,7 +1,7 @@ from datetime import datetime from rlmm.environment.openmmEnv import OpenMMEnv from rlmm.utils.config import Config -from rlmm.rl.Expert import ExpertPolicy,FastRocsPolicy, RandomPolicy +from rlmm.rl.Expert import ExpertPolicy, RandomPolicy import pickle import os diff --git a/main.py b/main.py index 2655c83..420c9ea 100644 --- a/main.py +++ b/main.py @@ -1,7 +1,7 @@ from datetime import datetime from rlmm.environment.openmmEnv import OpenMMEnv from rlmm.utils.config import Config -from rlmm.rl.Expert import ExpertPolicy,FastRocsPolicy, RandomPolicy +from rlmm.rl.Expert import ExpertPolicy, RandomPolicy import pickle import os diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index 830dc2f..3101daf 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -2,7 +2,8 @@ import numpy as np from gym import spaces -from openeye import oechem, oeshape, oeomega, oemolprop +from itertools import combinations +from openeye import oechem, oeshape, oeomega, oemolprop, oemedchem from rdkit import Chem from rlmm.environment import molecules @@ -10,6 +11,102 @@ from rlmm.utils.loggers import make_message_writer +def get_mols_from_frags(this_smiles, old_smiles=None): + if old_smiles is None: + old_smiles = [] + fragfunc = GetFragmentationFunction() + mol = oechem.OEGraphMol() + oechem.OESmilesToMol(mol, this_smiles) + frags = [f for f in fragfunc(mol)] + len_frags = len(frags) + + for smile in old_smiles: + mol2 = oechem.OEGraphMol() + oechem.OESmilesToMol(mol2, smile) + frags += [f for f in fragfunc(mol2)] + + oechem.OEThrow.Info("%d number of fragments generated" % len(frags)) + + fragcombs = GetFragmentCombinations(mol, frags, frag_number=len_frags) + oechem.OEThrow.Info("%d number of fragment combinations generated" % len(fragcombs)) + + smiles = set() + for frag in fragcombs: + if oechem.OEDetermineComponents(frag)[0] == 1: + smiles = smiles.union(oechem.OEMolToSmiles(frag)) + return smiles + +def IsAdjacentAtomBondSets(fragA, fragB): + for atomA in fragA.GetAtoms(): + for atomB in fragB.GetAtoms(): + if atomA.GetBond(atomB) is not None: + return True + return False + +def IsAdjacentAtomBondSetCombination(fraglist): + parts = [0] * len(fraglist) + nrparts = 0 + for idx, frag in enumerate(fraglist): + if parts[idx] != 0: + continue + nrparts += 1 + parts[idx] = nrparts + TraverseFragments(frag, fraglist, parts, nrparts) + return (nrparts == 1) + +def TraverseFragments(actfrag, fraglist, parts, nrparts): + for idx, frag in enumerate(fraglist): + if parts[idx] != 0: + continue + if not IsAdjacentAtomBondSets(actfrag, frag): + continue + parts[idx] = nrparts + TraverseFragments(frag, fraglist, parts, nrparts) + +def CombineAndConnectAtomBondSets(fraglist): + combined = oechem.OEAtomBondSet() + for frag in fraglist: + for atom in frag.GetAtoms(): + combined.AddAtom(atom) + for bond in frag.GetBonds(): + combined.AddBond(bond) + for atomA in combined.GetAtoms(): + for atomB in combined.GetAtoms(): + if atomA.GetIdx() < atomB.GetIdx(): + continue + bond = atomA.GetBond(atomB) + if bond is None: + continue + if combined.HasBond(bond): + continue + combined.AddBond(bond) + return combined + +def GetFragmentationFunction(): + return oemedchem.OEGetFuncGroupFragments + +def GetFragmentAtomBondSetCombinations(mol, fraglist, desired_len): + fragcombs = [] + nrfrags = len(fraglist) + for n in range(max(desired_len - 3, 0), min(desired_len + 3, nrfrags)): + for fragcomb in combinations(fraglist, n): + frag = CombineAndConnectAtomBondSets(fragcomb) + fragcombs.append(frag) + return fragcombs + + +def GetFragmentCombinations(mol, fraglist, frag_number): + fragments = [] + fragcombs = GetFragmentAtomBondSetCombinations(mol, fraglist, frag_number) + for f in fragcombs: + fragatompred = oechem.OEIsAtomMember(f.GetAtoms()) + fragbondpred = oechem.OEIsBondMember(f.GetBonds()) + fragment = oechem.OEGraphMol() + adjustHCount = True + oechem.OESubsetMol(fragment, mol, fragatompred, fragbondpred, adjustHCount) + fragments.append(fragment) + return fragments + class RocsMolAligner: def __init__(self, reference_mol=None): if reference_mol is not None: diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index e215b6a..d40e3a2 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -41,7 +41,11 @@ def get_obj(self, system_loader, *args, **kwargs): def rearrange_forces_implicit(self, system): protein_index = set(self.config.systemloader.get_selection_protein()) ligand_index = set(self.config.systemloader.get_selection_ligand()) - assert (len(protein_index.union(ligand_index)) == system.getNumParticles()) + try: + assert (len(protein_index.union(ligand_index)) == system.getNumParticles()) + except AssertionError: + print('len prot', len(protein_index), 'len_ligand', len(ligand_index), 'union', len(protein_index.union(ligand_index)), system.getNumParticles(), min(ligand_index), max(ligand_index), min(protein_index), max(protein_index)) + exit() nb_id = None fb_id = None for force_idnum, force in enumerate(system.getForces()): diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index b319893..44517a3 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -1,122 +1,10 @@ -import subprocess -from itertools import combinations -import numpy as np -from openeye import oechem, oedocking, oemedchem -from simtk import unit import tempfile -from rlmm.utils.loggers import make_message_writer -class FastRocsPolicy: - - def __init__(self, env, header='python /vol/ml/aclyde/fastrocs/ShapeDatabaseClient.py dgx1:8080', hits=100, - step_size=3.5, orig_pdb=None): - self.env = env - self.header = header - self.hits = hits - self.step_size = step_size - self.orig_pdb = orig_pdb - self.start_receptor = None - self.start_dobj = None - if self.orig_pdb is not None: - pdb = oechem.OEMol() - prot = oechem.OEMol() - lig = oechem.OEMol() - wat = oechem.OEGraphMol() - other = oechem.OEGraphMol() - ifs = oechem.oemolistream(self.orig_pdb) - oechem.OEReadMolecule(ifs, pdb) - ifs.close() - if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): - print("crap") - self.start_receptor = oechem.OEGraphMol() - oedocking.OEMakeReceptor(self.start_receptor, prot, lig) - self.start_dobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) - self.start_dobj.Initialize(self.start_receptor) - self.store = [(self.start_receptor, self.start_dobj)] - - def getscores(self, actions, gsmis, prot, ligand, num_returns=10, return_docked_pose=False): - if num_returns <= 0: - num_returns = len(actions) - 1 - print("Action space is ", len(actions)) - idxs = list(range(min(num_returns, len(actions) - 1))) - - protein = oechem.OEMol(prot) - receptor = oechem.OEGraphMol() - oedocking.OEMakeReceptor(receptor, protein, ligand) - dockobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) - dockobj.Initialize(receptor) - scores = [] - data = [] - for idx in idxs: - try: - new_mol, new_mol2, gs, action = actions[idx], actions[idx], gsmis[idx], gsmis[idx] - dockedpose = oechem.OEMol() - dockobj.DockMultiConformerMolecule(dockedpose, new_mol, 1) - ds = dockedpose.GetEnergy() - ps = dockobj.ScoreLigand(new_mol) - ds2 = [ds] - for _, dobj in self.store: - dockedpose2 = oechem.OEMol() - newmol2 = oechem.OEMol(new_mol) - dobj.DockMultiConformerMolecule(dockedpose2, newmol2, 1) - ds2.append(dockedpose2.GetEnergy()) - - ds2 = np.clip(ds2 + [ps], None, 0) - ds2avg = np.mean(ds2) - print("SCORE", ds2avg, ds, ps, ds2) - - if return_docked_pose: - new_mol = oechem.OEMol(dockedpose) - new_mol2 = oechem.OEMol(dockedpose) - oechem.OEAddExplicitHydrogens(new_mol2) - oechem.OEAddExplicitHydrogens(new_mol) - data.append((new_mol, new_mol2, gs, action)) - scores.append(ds2avg) - except Exception as e: - print(e) - continue - self.store.append((receptor, dockobj)) - order = np.argsort(scores) - data = [data[i] for i in order] - return data - - def choose_action(self): - self.env.openmm_simulation.get_pdb("test.pdb") - pdb = oechem.OEMol() - prot = oechem.OEMol() - lig = oechem.OEMol() - wat = oechem.OEGraphMol() - other = oechem.OEGraphMol() - ifs = oechem.oemolistream("test.pdb") - oechem.OEReadMolecule(ifs, pdb) - ifs.close() - if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): - print("crap") - exit() +import numpy as np +from openeye import oechem, oedocking +from simtk import unit - oemols, smiles = self.env.action.get_new_action_set(aligner=lig) - - data = self.getscores(oemols, smiles, prot, lig, num_returns=-1, return_docked_pose=False) - not_worked = True - idxs = list(range(len(data))) - idx = idxs.pop(0) - counter = 0 - while not_worked: - try: - new_mol, new_mol2, gs, action = data[idx] - self.env.systemloader.reload_system(gs, new_mol, "test.pdb") - self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, - ln=self.env.systemloader, - stepSize=self.step_size * unit.femtoseconds) - - not_worked = False - except Exception as e: - print(e) - if len(idxs) == 0: - print("mega fail") - exit() - idx = idxs.pop(0) - return new_mol2, action +from rlmm.utils.loggers import make_message_writer class RandomPolicy: @@ -184,107 +72,12 @@ def choose_action(self, pdb_string): return new_mol2, action -def get_mols_from_frags(this_smiles, old_smiles=None): - if old_smiles is None: - old_smiles = [] - fragfunc = GetFragmentationFunction() - mol = oechem.OEGraphMol() - oechem.OESmilesToMol(mol, this_smiles) - frags = [f for f in fragfunc(mol)] - len_frags = len(frags) - - for smile in old_smiles: - mol2 = oechem.OEGraphMol() - oechem.OESmilesToMol(mol2, smile) - frags += [f for f in fragfunc(mol2)] - - oechem.OEThrow.Info("%d number of fragments generated" % len(frags)) - - fragcombs = GetFragmentCombinations(mol, frags, frag_number=len_frags) - oechem.OEThrow.Info("%d number of fragment combinations generated" % len(fragcombs)) - - smiles = set() - for frag in fragcombs: - if oechem.OEDetermineComponents(frag)[0] == 1: - smiles = smiles.union(oechem.OEMolToSmiles(frag)) - return smiles - -def IsAdjacentAtomBondSets(fragA, fragB): - for atomA in fragA.GetAtoms(): - for atomB in fragB.GetAtoms(): - if atomA.GetBond(atomB) is not None: - return True - return False - -def IsAdjacentAtomBondSetCombination(fraglist): - parts = [0] * len(fraglist) - nrparts = 0 - for idx, frag in enumerate(fraglist): - if parts[idx] != 0: - continue - nrparts += 1 - parts[idx] = nrparts - TraverseFragments(frag, fraglist, parts, nrparts) - return (nrparts == 1) - -def TraverseFragments(actfrag, fraglist, parts, nrparts): - for idx, frag in enumerate(fraglist): - if parts[idx] != 0: - continue - if not IsAdjacentAtomBondSets(actfrag, frag): - continue - parts[idx] = nrparts - TraverseFragments(frag, fraglist, parts, nrparts) - -def CombineAndConnectAtomBondSets(fraglist): - combined = oechem.OEAtomBondSet() - for frag in fraglist: - for atom in frag.GetAtoms(): - combined.AddAtom(atom) - for bond in frag.GetBonds(): - combined.AddBond(bond) - for atomA in combined.GetAtoms(): - for atomB in combined.GetAtoms(): - if atomA.GetIdx() < atomB.GetIdx(): - continue - bond = atomA.GetBond(atomB) - if bond is None: - continue - if combined.HasBond(bond): - continue - combined.AddBond(bond) - return combined - -def GetFragmentationFunction(): - return oemedchem.OEGetFuncGroupFragments - -def GetFragmentAtomBondSetCombinations(mol, fraglist, desired_len): - fragcombs = [] - nrfrags = len(fraglist) - for n in range(max(desired_len - 3, 0), min(desired_len + 3, nrfrags)): - for fragcomb in combinations(fraglist, n): - frag = CombineAndConnectAtomBondSets(fragcomb) - fragcombs.append(frag) - return fragcombs - - -def GetFragmentCombinations(mol, fraglist, frag_number): - fragments = [] - fragcombs = GetFragmentAtomBondSetCombinations(mol, fraglist, frag_number) - for f in fragcombs: - fragatompred = oechem.OEIsAtomMember(f.GetAtoms()) - fragbondpred = oechem.OEIsBondMember(f.GetBonds()) - fragment = oechem.OEGraphMol() - adjustHCount = True - oechem.OESubsetMol(fragment, mol, fragatompred, fragbondpred, adjustHCount) - fragments.append(fragment) - return fragments class ExpertPolicy: - def __init__(self, env, sort = 'dscores', return_docked_pose=False, num_returns=-1, orig_pdb=None): + def __init__(self, env, sort='dscores', return_docked_pose=False, num_returns=-1, orig_pdb=None): self.logger = make_message_writer(env.verbose, self.__class__.__name__) with self.logger("__init__") as logger: self.sort = sort @@ -316,7 +109,7 @@ def __init__(self, env, sort = 'dscores', return_docked_pose=False, num_returns= oedocking.OEMakeReceptor(self.start_receptor, prot, lig) self.start_dobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) self.start_dobj.Initialize(self.start_receptor) - assert(self.start_dobj.IsInitialized()) + assert (self.start_dobj.IsInitialized()) logger.log("done") def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pose=False): @@ -343,7 +136,7 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos data = [] for idx in idxs: try: - new_mol, new_mol2, gs, action = self.env.action.get_aligned_action(actions[idx], gsmis[idx]) + new_mol, new_mol2, gs, action = self.env.action_space.get_aligned_action(actions[idx], gsmis[idx]) dockedpose = oechem.OEMol() dockobj.DockMultiConformerMolecule(dockedpose, new_mol, 1) ds = dockedpose.GetEnergy() @@ -362,12 +155,13 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos olddobj.DockMultiConformerMolecule(dockedpose2, newmol2, 1) ds_old.append(dockedpose2.GetEnergy()) - ds_old_scores.append(ds_old) ds_start_scores.append(ds_start) dscores.append(ds) pscores.append(ps) - logger.log("Proposed action data... Pose Score {}, Dock Score {}, Init Score {}, History Scores {}".format(ps, ds, ds_start, ds_old)) + logger.log( + "Proposed action data... Pose Score {}, Dock Score {}, Init Score {}, History Scores {}".format( + ps, ds, ds_start, ds_old)) if return_docked_pose: new_mol = oechem.OEMol(dockedpose) new_mol2 = oechem.OEMol(dockedpose) @@ -375,7 +169,6 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos data.append((new_mol, new_mol2, gs, action)) except: continue - hscores = [np.mean(np.clip(scoreset, None, 0)) for scoreset in ds_old_scores] self.past_dockobjs.append(dockobj) self.past_receptors.append(receptor) logger.log("Sorting on", self.sort) @@ -386,9 +179,10 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos elif self.sort == 'iscores': order = np.argsort(ds_start_scores) elif self.sort == 'hscores': + hscores = [np.mean(np.clip(scoreset, None, 0)) for scoreset in ds_old_scores] order = np.argsort(hscores) else: - assert(False) + assert (False) self.env.data['dscores'].append(dscores) self.env.data['pscores'].append(pscores) @@ -414,7 +208,8 @@ def choose_action(self, pdb_string): logger.failure("could not split complex. exiting", exit_all=True) original_smiles, oeclean_smiles = self.env.action.get_new_action_set(aligner=lig) - data = self.getscores(original_smiles, oeclean_smiles, prot, lig, num_returns=self.num_returns, return_docked_pose=self.return_docked_pose) + data = self.getscores(original_smiles, oeclean_smiles, prot, lig, num_returns=self.num_returns, + return_docked_pose=self.return_docked_pose) not_worked = True idxs = list(range(len(data))) idx = idxs.pop(0) @@ -423,7 +218,8 @@ def choose_action(self, pdb_string): # try: new_mol, new_mol2, gs, action = data[idx] self.env.systemloader.reload_system(gs, new_mol, "{}/test.pdb".format(dirname)) - self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, self.env.openmm_simulation) + self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, + self.env.openmm_simulation) not_worked = False # except Exception as e: # out = oechem.oemolostream() diff --git a/rlmm/tests/test_env.py b/rlmm/tests/test_env.py index 8dd3aa5..ba0fab5 100644 --- a/rlmm/tests/test_env.py +++ b/rlmm/tests/test_env.py @@ -9,7 +9,7 @@ from datetime import datetime from rlmm.environment.openmmEnv import OpenMMEnv from rlmm.utils.config import Config -from rlmm.rl.Expert import ExpertPolicy,FastRocsPolicy, RandomPolicy +from rlmm.rl.Expert import ExpertPolicy, RandomPolicy import pickle import os From 6b2ff97c33e4c5cce304d36a434e289cac1f17d0 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 09:59:25 -0500 Subject: [PATCH 059/271] updated examples --- rlmm/rl/Expert.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 44517a3..3c83d64 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -169,6 +169,8 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos data.append((new_mol, new_mol2, gs, action)) except: continue + hscores = [np.mean(np.clip(scoreset, None, 0)) for scoreset in ds_old_scores] + self.past_dockobjs.append(dockobj) self.past_receptors.append(receptor) logger.log("Sorting on", self.sort) @@ -179,7 +181,6 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos elif self.sort == 'iscores': order = np.argsort(ds_start_scores) elif self.sort == 'hscores': - hscores = [np.mean(np.clip(scoreset, None, 0)) for scoreset in ds_old_scores] order = np.argsort(hscores) else: assert (False) From ae2de85b185baf9485a3df5c58db7a8d01d0ff4e Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 10:09:59 -0500 Subject: [PATCH 060/271] updated examples --- rlmm/rl/Expert.py | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 3c83d64..58be5ed 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -167,7 +167,8 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos new_mol2 = oechem.OEMol(dockedpose) data.append((new_mol, new_mol2, gs, action)) - except: + except Exception as p: + logger.error(p) continue hscores = [np.mean(np.clip(scoreset, None, 0)) for scoreset in ds_old_scores] @@ -176,12 +177,16 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos logger.log("Sorting on", self.sort) if self.sort == 'dscores': order = np.argsort(dscores) + logger.log([dscores[i] for i in order]) elif self.sort == 'pscores': order = np.argsort(pscores) + logger.log([pscores[i] for i in order]) elif self.sort == 'iscores': order = np.argsort(ds_start_scores) + logger.log([ds_start_scores[i] for i in order]) elif self.sort == 'hscores': order = np.argsort(hscores) + logger.log([hscores[i] for i in order]) else: assert (False) From b555546143f099ce2ccbe999ac783125a6b93c4d Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 10:16:29 -0500 Subject: [PATCH 061/271] updated examples --- rlmm/rl/Expert.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 58be5ed..b593d1c 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -136,7 +136,7 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos data = [] for idx in idxs: try: - new_mol, new_mol2, gs, action = self.env.action_space.get_aligned_action(actions[idx], gsmis[idx]) + new_mol, new_mol2, gs, action = self.env.action.get_aligned_action(actions[idx], gsmis[idx]) dockedpose = oechem.OEMol() dockobj.DockMultiConformerMolecule(dockedpose, new_mol, 1) ds = dockedpose.GetEnergy() From abdd079ceefed88dc10d8df0224908fcc12abb32 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 10:21:52 -0500 Subject: [PATCH 062/271] updated examples --- rlmm/environment/systemloader.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 50d3cf5..96910ff 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -266,7 +266,7 @@ def get_selection_ids(self, select_cmd): with tempfile.NamedTemporaryFile('w') as f: app.PDBFile.writeFile(self.get_topology(), self.get_positions(), - file=f, keepIds=True) + file=f) cmd.reinitialize() cmd.load(f.name, object="pdb", format='pdb') cmd.select("sele", select_cmd) From 7622710eee4d95656b9caa2a4265e167c76db08d Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 12:07:36 -0500 Subject: [PATCH 063/271] updated examples --- rlmm/environment/openmmWrapper.py | 11 +- rlmm/environment/systemloader.py | 207 +++++++++++++++--------------- 2 files changed, 109 insertions(+), 109 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index d40e3a2..7a3761c 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -61,15 +61,12 @@ def rearrange_forces_implicit(self, system): system.addForce(copy.deepcopy(system.getForce(nb_id))) new_id = len(system.getForces()) - 1 for ligand_atom in ligand_index: - system.getForce(new_id).setParticleParameters(ligand_atom, 0, 0, 0) + _, sigma, _ = system.getForce(new_id).getParticleParameters(ligand_atom) + system.getForce(new_id).setParticleParameters(ligand_atom, 0, sigma, 0) for i in range(system.getForce(new_id).getNumExceptions()): data = system.getForce(new_id).getExceptionParameters(i) - if data[0] in ligand_index and data[1] in protein_index: - system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, 0, 0) - elif data[0] in protein_index and data[1] in ligand_index: - system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, 0, 0) - elif data[0] in ligand_index and data[1] in ligand_index: - system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, 0, 0) + if data[0] in ligand_index or data[1] in ligand_index: + system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, data[3], 0) system.getForce(new_id).setForceGroup(2) system.addForce(copy.deepcopy(system.getForce(fb_id))) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 96910ff..3c2d493 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -123,96 +123,101 @@ def get_mobile(self): def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_params=None, save_prefix=None): # TODO Austin is this with self.logger("__setup_system_im") as logger: - with tempfile.TemporaryDirectory() as dirpath: - dirpath = self.config.tempdir - # app.Modeller(self.topology, self.positions) - # with open(f'{dirpath}/apo.pdb', 'w') as f: - # app.PDBFile.writeFile(self.get_topology(), - # self.get_positions(), - # file=f, keepIds=True) - - # if lig_mol is not None and oemol is None: - cmd.reinitialize() - cmd.load(f'{dirpath}/apo.pdb') - cmd.remove("polymer") - cmd.save(f'{dirpath}/lig.pdb') - cmd.save(f'{dirpath}/lig.mol2') - ifs = oechem.oemolistream(f'{dirpath}/lig.pdb') - oemol = oechem.OEMol() - oechem.OEReadMolecule(ifs, oemol) - ifs.close() - ofs = oechem.oemolostream() - oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) - oechem.OEAddExplicitHydrogens(oemol) - if ofs.open(f'{dirpath}/charged.mol2'): - oechem.OEWriteMolecule(ofs, oemol) - ofs.close() - # else: - # # cmd.reinitialize() - # # cmd.load(f'{dirpath}/apo.pdb') - # # cmd.remove("polymer") - # # cmd.save(f'{dirpath}/lig.pdb') - # # cmd.save(f'{dirpath}/lig.mol2') - # ofs = oechem.oemolostream() - # oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) - # oechem.OEAddExplicitHydrogens(oemol) - # if ofs.open(f'{dirpath}/charged.mol2'): - # oechem.OEWriteMolecule(ofs, oemol) - # ofs.close() - # if ofs.open(f'{dirpath}/lig.mol2'): - # oechem.OEWriteMolecule(ofs, oemol) - # ofs.close() - # if ofs.open(f'{dirpath}/lig.pdb'): - # oechem.OEWriteMolecule(ofs, oemol) - # ofs.close() - cmd.reinitialize() - cmd.load(f'{dirpath}/apo.pdb') - cmd.remove("resn UNL or resn UNK") - cmd.remove("not polymer") - cmd.remove("hydrogens") - cmd.save(f'{dirpath}/apo.pdb') - - with working_directory(dirpath): - subprocess.run( - f'antechamber -i lig.pdb -fi pdb -o lig.mol2 -fo mol2 -pf y -an y -a charged.mol2 -fa mol2 -ao crg', - shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) - subprocess.run(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod', shell=True, stdout=subprocess.DEVNULL, - stderr=subprocess.DEVNULL) - try: - subprocess.run(f'pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry', shell=True, - stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) - except subprocess.CalledProcessError as e: - logger.log("Known bug, pdb4amber returns error when there was no error", e.output) - pass - - # Wrap tleap - with open('leap.in', 'w+') as leap: - leap.write("source leaprc.protein.ff14SBonlysc\n") - leap.write("source leaprc.gaff\n") - leap.write("set default PBRadii mbondi3\n") - leap.write("rec = loadPDB apo_new.pdb # May need full filepath?\n") - leap.write("saveAmberParm rec apo.prmtop apo.inpcrd\n") - leap.write("lig = loadmol2 lig.mol2\n") - leap.write("loadAmberParams lig.frcmod\n") - leap.write("com = combine {rec lig}\n") - leap.write("saveAmberParm lig lig.prmtop lig.inpcrd\n") - leap.write("saveAmberParm com com.prmtop com.inpcrd\n") - leap.write("quit\n") - try: - subprocess.check_output(f'tleap -f leap.in', shell=True) - except subprocess.CalledProcessError as e: - logger.log("tleap error", e.output.decode("UTF-8")) - exit() - - prmtop = app.AmberPrmtopFile(f'com.prmtop') - inpcrd = app.AmberInpcrdFile(f'com.inpcrd') - # if save_params is not None: - # for file in [f'com.inpcrd', f'com.prmtop']: - # shutil.copy(f'{dirpath}/{file}', save_params + save_prefix + file) - # with open(save_params + save_prefix + "com.pdb", 'w') as f2: - # app.PDBFile.writeFile(prmtop.topology, inpcrd.positions, file=f2) - self.system = prmtop.createSystem(**self.params) - self.topology, self.positions = prmtop.topology, inpcrd.positions + try: + with tempfile.TemporaryDirectory() as dirpath: + dirpath = self.config.tempdir + # app.Modeller(self.topology, self.positions) + # with open(f'{dirpath}/apo.pdb', 'w') as f: + # app.PDBFile.writeFile(self.get_topology(), + # self.get_positions(), + # file=f, keepIds=True) + + # if lig_mol is not None and oemol is None: + cmd.reinitialize() + cmd.load(f'{dirpath}/apo.pdb') + cmd.remove("polymer") + cmd.save(f'{dirpath}/lig.pdb') + cmd.save(f'{dirpath}/lig.mol2') + ifs = oechem.oemolistream(f'{dirpath}/lig.pdb') + oemol = oechem.OEMol() + oechem.OEReadMolecule(ifs, oemol) + ifs.close() + ofs = oechem.oemolostream() + oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) + oechem.OEAddExplicitHydrogens(oemol) + if ofs.open(f'{dirpath}/charged.mol2'): + oechem.OEWriteMolecule(ofs, oemol) + ofs.close() + # else: + # # cmd.reinitialize() + # # cmd.load(f'{dirpath}/apo.pdb') + # # cmd.remove("polymer") + # # cmd.save(f'{dirpath}/lig.pdb') + # # cmd.save(f'{dirpath}/lig.mol2') + # ofs = oechem.oemolostream() + # oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) + # oechem.OEAddExplicitHydrogens(oemol) + # if ofs.open(f'{dirpath}/charged.mol2'): + # oechem.OEWriteMolecule(ofs, oemol) + # ofs.close() + # if ofs.open(f'{dirpath}/lig.mol2'): + # oechem.OEWriteMolecule(ofs, oemol) + # ofs.close() + # if ofs.open(f'{dirpath}/lig.pdb'): + # oechem.OEWriteMolecule(ofs, oemol) + # ofs.close() + cmd.reinitialize() + cmd.load(f'{dirpath}/apo.pdb') + cmd.remove("resn UNL or resn UNK") + cmd.remove("not polymer") + cmd.remove("hydrogens") + cmd.save(f'{dirpath}/apo.pdb') + + with working_directory(dirpath): + subprocess.run( + f'antechamber -i lig.pdb -fi pdb -o lig.mol2 -fo mol2 -pf y -an y -a charged.mol2 -fa mol2 -ao crg', + shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) + subprocess.run(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod', shell=True, stdout=subprocess.DEVNULL, + stderr=subprocess.DEVNULL) + try: + subprocess.run(f'pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry', shell=True, + stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) + except subprocess.CalledProcessError as e: + logger.log("Known bug, pdb4amber returns error when there was no error", e.output) + pass + + # Wrap tleap + with open('leap.in', 'w+') as leap: + leap.write("source leaprc.protein.ff14SBonlysc\n") + leap.write("source leaprc.gaff\n") + leap.write("set default PBRadii mbondi3\n") + leap.write("rec = loadPDB apo_new.pdb # May need full filepath?\n") + leap.write("saveAmberParm rec apo.prmtop apo.inpcrd\n") + leap.write("lig = loadmol2 lig.mol2\n") + leap.write("loadAmberParams lig.frcmod\n") + leap.write("com = combine {rec lig}\n") + leap.write("saveAmberParm lig lig.prmtop lig.inpcrd\n") + leap.write("saveAmberParm com com.prmtop com.inpcrd\n") + leap.write("quit\n") + try: + subprocess.check_output(f'tleap -f leap.in', shell=True) + except subprocess.CalledProcessError as e: + logger.log("tleap error", e.output.decode("UTF-8")) + exit() + + prmtop = app.AmberPrmtopFile(f'com.prmtop') + inpcrd = app.AmberInpcrdFile(f'com.inpcrd') + # if save_params is not None: + # for file in [f'com.inpcrd', f'com.prmtop']: + # shutil.copy(f'{dirpath}/{file}', save_params + save_prefix + file) + # with open(save_params + save_prefix + "com.pdb", 'w') as f2: + # app.PDBFile.writeFile(prmtop.topology, inpcrd.positions, file=f2) + self.system = prmtop.createSystem(**self.params) + self.topology, self.positions = prmtop.topology, inpcrd.positions + return self.system, self.topology, self.positions + except: + print("EXCEPTION CAUGHT BAD SPOT") + exit() def get_system(self, params, explict=False, save_parms=True): """ @@ -227,7 +232,7 @@ def get_system(self, params, explict=False, save_parms=True): self.pdb = app.PDBFile(self.config.pdb_file_name) self.topology, self.positions = self.pdb.getTopology(), self.pdb.getPositions() shutil.copy(self.config.pdb_file_name, self.config.tempdir + "apo.pdb") - self.__setup_system_im(lig_mol=self.config.ligand_file_name, + self.system, self.topology, self.positions = self.__setup_system_im(lig_mol=self.config.ligand_file_name, save_params=os.getcwd() + "/" + self.config.tempdir, save_prefix='inital_') return self.system @@ -253,26 +258,24 @@ def reload_system(self, ln: str, smis: oechem.OEMolBase, old_pdb: str, is_oe_alr print(os.getcwd(), self.config.tempdir, self.config.pdb_file_name ) self.pdb = app.PDBFile(self.config.pdb_file_name) - # with open(self.config.pdb_file_name, 'w') as f2: - # app.PDBFile.writeFile(copy.deepcopy(self.pdb.getTopology()), copy.deepcopy(self.pdb.getPositions()), f2, keepIds=True) - # self.pdb = app.PDBFile(self.config.pdb_file_name) - self.topology, self.positions = copy.deepcopy(self.pdb.getTopology()), copy.deepcopy(self.pdb.getPositions()) - self.mol = Molecule.from_openeye(smis, allow_undefined_stereo=True) - self.__setup_system_im(oemol=smis) + self.mol = Molecule.from_openeye(smis, allow_undefined_stereo=True) + self.system, self.topology, self.positions = self.__setup_system_im(oemol=smis) return self.system def get_selection_ids(self, select_cmd): - with tempfile.NamedTemporaryFile('w') as f: - app.PDBFile.writeFile(self.get_topology(), - self.get_positions(), - file=f) + with tempfile.TemporaryDirectory() as dirname: + with open(f'{dirname}/get_selection_ids.pdb', 'w') as f: + app.PDBFile.writeFile(self.get_topology(), + self.get_positions(), + file=f) cmd.reinitialize() - cmd.load(f.name, object="pdb", format='pdb') + cmd.load(f'{dirname}/get_selection_ids.pdb', format='pdb') cmd.select("sele", select_cmd) stored.ids = list() cmd.iterate("sele", expression="stored.ids.append(ID)") ids = [int(i - 1) for i in list(stored.ids)] + cmd.quit() return ids def get_selection_solvent(self): From 0611100a8a3720e4550c10b4070551729b69995c Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 17:05:08 -0500 Subject: [PATCH 064/271] updated examples --- examples/example1.py | 2 +- examples/example1_config.yaml | 17 ++++++------- rlmm/environment/openmmEnv.py | 40 +++++++++++++++---------------- rlmm/environment/openmmWrapper.py | 14 +++++------ rlmm/environment/systemloader.py | 11 +++------ rlmm/rl/Expert.py | 2 +- 6 files changed, 40 insertions(+), 46 deletions(-) diff --git a/examples/example1.py b/examples/example1.py index e34cedd..e8f873c 100644 --- a/examples/example1.py +++ b/examples/example1.py @@ -1,7 +1,7 @@ from datetime import datetime from rlmm.environment.openmmEnv import OpenMMEnv from rlmm.utils.config import Config -from rlmm.rl.Expert import ExpertPolicy,FastRocsPolicy, RandomPolicy +from rlmm.rl.Expert import ExpertPolicy, RandomPolicy import pickle import os diff --git a/examples/example1_config.yaml b/examples/example1_config.yaml index 5043549..af2022e 100644 --- a/examples/example1_config.yaml +++ b/examples/example1_config.yaml @@ -1,7 +1,7 @@ env: - sim_steps: 30 # one sim step will be 2ps, number of simulations steps to take at a time - samples_per_step: 30 #so every ligand is simulated for 512ps number of sim_steps to take, should be at least 128 to correctly sample mmgbsa scores - movie_frames: 30 # number of snapshots to save per env step, ideally divides samples per step + sim_steps: 1 # one sim step will be 2ps, number of simulations steps to take at a time + samples_per_step: 100 #so every ligand is simulated for 512ps number of sim_steps to take, should be at least 128 to correctly sample mmgbsa scores + movie_frames: 50 # number of snapshots to save per env step, ideally divides samples per step verbose: True tempdir : 'runs/' @@ -23,16 +23,17 @@ obsmethods: openmmWrapper: - module : MCMCOpenMMSimulationWrapper - - n_steps : 10 + - n_steps : 500 - hybrid : False - displacement_sigma : 1 + - ligand_pertubation_samples : 50 - params : { 'minMaxIters' : 0, 'createSystem' : { 'implicitSolvent': app.GBn2, 'nonbondedMethod': app.CutoffNonPeriodic, - 'nonbondedCutoff': 2.0 * unit.nanometer, + 'nonbondedCutoff': 1.5 * unit.nanometer, 'constraints': app.HBonds, }, 'integrator': mm.LangevinIntegrator, @@ -46,9 +47,9 @@ openmmWrapper: { 'UseCpuPme' : 'false', 'Precision' : 'mixed', -# 'DeterministicForces' : 'false', -# 'UseBlockingSync' : 'false', + 'DeterministicForces' : 'false', + 'UseBlockingSync' : 'false', # 'DeviceIndex' : "0" }, - 'platform': mm.Platform.getPlatformByName('OpenCL') + 'platform': mm.Platform.getPlatformByName('CUDA') } diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index ba25e05..3cf4bea 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -11,8 +11,6 @@ from rlmm.utils.loggers import make_message_writer import os - - class OpenMMEnv(gym.Env): """Custom Environment that follows gym interface""" metadata = {'render.modes': ['human']} @@ -113,28 +111,28 @@ def step(self, action, sim_steps=10): self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 - enthalpies = {'apo': np.zeros((self.samples_per_step)), - 'com': np.zeros((self.samples_per_step)), - 'lig': np.zeros((self.samples_per_step))} + # enthalpies = {'apo': np.zeros((self.samples_per_step)), + # 'com': np.zeros((self.samples_per_step)), + # 'lig': np.zeros((self.samples_per_step))} for i in tqdm(range(self.samples_per_step), desc="running {} steps per sample".format(self.sim_steps)): - enthalpies['apo'][i] = self.openmm_simulation.get_enthalpies(groups={0, 2}) - enthalpies['com'][i] = self.openmm_simulation.get_enthalpies(groups={0, 1}) - enthalpies['lig'][i] = self.openmm_simulation.get_enthalpies(groups={3}) + # enthalpies['apo'][i] = self.openmm_simulation.get_enthalpies(groups={0, 2}) + # enthalpies['com'][i] = self.openmm_simulation.get_enthalpies(groups={0, 1}) + # enthalpies['lig'][i] = self.openmm_simulation.get_enthalpies(groups={3}) self.openmm_simulation.run(self.sim_steps) if i % self.movie_sample == 0: self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 - mmgbsa, err = self.mmgbsa(enthalpies) - self.data['mmgbsa'].append((mmgbsa, err)) - + # mmgbsa, err = self.mmgbsa(enthalpies) + # self.data['mmgbsa'].append((mmgbsa, err)) + mmgbsa, err = 0, 0 logger.log('dgbind', mmgbsa, err) obs = self.get_obs() return obs, \ mmgbsa, \ False, \ - {'energies': enthalpies} + {'energies': 0} def reset(self): """ @@ -149,22 +147,22 @@ def reset(self): self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 - enthalpies = {'apo': np.zeros((self.samples_per_step)), - 'com': np.zeros((self.samples_per_step)), - 'lig': np.zeros((self.samples_per_step))} + # enthalpies = {'apo': np.zeros((self.samples_per_step)), + # 'com': np.zeros((self.samples_per_step)), + # 'lig': np.zeros((self.samples_per_step))} pbar = tqdm(range(self.samples_per_step), desc="running {} steps per sample".format(self.sim_steps )) for i in pbar: - enthalpies['apo'][i] = self.openmm_simulation.get_enthalpies(groups={0,2}) - enthalpies['com'][i] = self.openmm_simulation.get_enthalpies(groups={0,1}) - enthalpies['lig'][i] = self.openmm_simulation.get_enthalpies(groups={3}) + # enthalpies['apo'][i] = self.openmm_simulation.get_enthalpies(groups={0,2}) + # enthalpies['com'][i] = self.openmm_simulation.get_enthalpies(groups={0,1}) + # enthalpies['lig'][i] = self.openmm_simulation.get_enthalpies(groups={3}) self.openmm_simulation.run(self.sim_steps) # 2777 if i % self.movie_sample == 0: self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 pbar.close() - mmgbsa, err = self.mmgbsa(enthalpies) - self.data['mmgbsa'].append((mmgbsa, err)) - logger.log('dgbind', mmgbsa, err) + # mmgbsa, err = self.mmgbsa(enthalpies) + # self.data['mmgbsa'].append((mmgbsa, err)) + # logger.log('dgbind', mmgbsa, err) return self.get_obs() def render(self, mode='human', close=False): diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 7a3761c..f6a04dd 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -217,7 +217,6 @@ def __init__(self, config_: Config, old_sampler_state=None): self.topology = self.config.systemloader.get_topology() - self.rearrange_forces_implicit(system) self.thermodynamic_state = ThermodynamicState(system=system, temperature=self.config.parameters.integrator_params[ @@ -232,7 +231,6 @@ def __init__(self, config_: Config, old_sampler_state=None): n_steps=self.config.n_steps, reassign_velocities=False, n_restart_attempts=6, - splitting='V0 V1 R O R V1 V0', constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) if self.config.hybrid: langevin_move = WeightedMove([(HMCMove(n_steps=self.config.n_steps, @@ -471,13 +469,15 @@ def __init__(self, config_: Config, ln=None, prior_sim=None): if ln is None: system = self.config.systemloader.get_system(self.config.parameters.createSystem) else: - system = ln.system + system = self.config.systemloader.system - self.rearrange_forces_implicit(system) - - integrator = integrators.LangevinIntegrator(splitting='V0 V1 R O R V1 V0', - temperature=self.config.parameters.integrator_params['temperature'], + # self.rearrange_forces_implicit(system) + # integrator = integrators.LangevinIntegrator(splitting='V0 V1 R O R V1 V0', + # temperature=self.config.parameters.integrator_params['temperature'], + # timestep=self.config.parameters.integrator_params['timestep']) + integrator = integrators.LangevinIntegrator(temperature=self.config.parameters.integrator_params['temperature'], timestep=self.config.parameters.integrator_params['timestep']) + system.addForce(mm.MonteCarloBarostat(1 * unit.atmospheres, self.config.parameters.integrator_params['temperature'], 25)) integrator.setConstraintTolerance(self.config.parameters.integrator_setConstraintTolerance) # prepare simulation diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 3c2d493..39174e9 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -207,16 +207,12 @@ def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p prmtop = app.AmberPrmtopFile(f'com.prmtop') inpcrd = app.AmberInpcrdFile(f'com.inpcrd') - # if save_params is not None: - # for file in [f'com.inpcrd', f'com.prmtop']: - # shutil.copy(f'{dirpath}/{file}', save_params + save_prefix + file) - # with open(save_params + save_prefix + "com.pdb", 'w') as f2: - # app.PDBFile.writeFile(prmtop.topology, inpcrd.positions, file=f2) + self.system = prmtop.createSystem(**self.params) self.topology, self.positions = prmtop.topology, inpcrd.positions return self.system, self.topology, self.positions - except: - print("EXCEPTION CAUGHT BAD SPOT") + except Exception as e: + print("EXCEPTION CAUGHT BAD SPOT", e) exit() def get_system(self, params, explict=False, save_parms=True): @@ -275,7 +271,6 @@ def get_selection_ids(self, select_cmd): stored.ids = list() cmd.iterate("sele", expression="stored.ids.append(ID)") ids = [int(i - 1) for i in list(stored.ids)] - cmd.quit() return ids def get_selection_solvent(self): diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index b593d1c..6fb62dd 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -121,8 +121,8 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos protein = oechem.OEMol(prot) receptor = oechem.OEGraphMol() - oedocking.OEMakeReceptor(receptor, protein, lig) logger.log("Creating receptor from recent pdb, this might take awhile") + oedocking.OEMakeReceptor(receptor, protein, lig) dockobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) dockobj.Initialize(receptor) assert (dockobj.IsInitialized()) From ae5ad892cf3b3be82f837f67d02f2a136924ba42 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 14 May 2020 19:34:19 -0500 Subject: [PATCH 065/271] updated examples --- rlmm/environment/openmmWrapper.py | 48 ++++++++++++++++++++++--------- 1 file changed, 34 insertions(+), 14 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index f6a04dd..90f0e20 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -6,7 +6,7 @@ from openmmtools import cache from openmmtools import integrators from openmmtools.mcmc import HMCMove, WeightedMove, MCMCSampler, LangevinSplittingDynamicsMove, SequenceMove, \ - MCDisplacementMove, MCRotationMove + MCDisplacementMove, MCRotationMove, GHMCMove from openmmtools.states import ThermodynamicState, SamplerState from simtk import unit from simtk.openmm import app @@ -17,6 +17,11 @@ class SystemParams(Config): def __init__(self, config_dict): + self.platform = None + self.minMaxIters = None + self.integrator_setConstraintTolerance = None + self.platform_config = None + self.integrator_params = None for k, v in config_dict.items(): if k != "platform_config" and isinstance(v, dict): for k_, v_ in v.items(): @@ -29,6 +34,11 @@ def __init__(self, config_dict): class MCMCOpenMMSimulationWrapper: class Config(Config): def __init__(self, args): + self.hybrid = None + self.ligand_pertubation_samples = None + self.displacement_sigma = None + self.verbose = None + self.n_steps = None self.parameters = SystemParams(args['params']) self.systemloader = None if args is not None: @@ -44,7 +54,9 @@ def rearrange_forces_implicit(self, system): try: assert (len(protein_index.union(ligand_index)) == system.getNumParticles()) except AssertionError: - print('len prot', len(protein_index), 'len_ligand', len(ligand_index), 'union', len(protein_index.union(ligand_index)), system.getNumParticles(), min(ligand_index), max(ligand_index), min(protein_index), max(protein_index)) + print('len prot', len(protein_index), 'len_ligand', len(ligand_index), 'union', + len(protein_index.union(ligand_index)), system.getNumParticles(), min(ligand_index), + max(ligand_index), min(protein_index), max(protein_index)) exit() nb_id = None fb_id = None @@ -215,7 +227,6 @@ def __init__(self, config_: Config, old_sampler_state=None): past_sampler_state_velocities = old_sampler_state.sampler.sampler_state.velocities prot_atoms = list(self.config.systemloader.get_selection_protein()) - self.topology = self.config.systemloader.get_topology() self.thermodynamic_state = ThermodynamicState(system=system, @@ -224,24 +235,30 @@ def __init__(self, config_: Config, old_sampler_state=None): self.sampler_state = SamplerState(positions=self.config.systemloader.get_positions()) atoms = list(set(self.config.systemloader.get_selection_ligand())) - subset_move = MCDisplacementMove(atom_subset=atoms, displacement_sigma=self.config.displacement_sigma * unit.angstrom) + subset_move = MCDisplacementMove(atom_subset=atoms, + displacement_sigma=self.config.displacement_sigma * unit.angstrom) subset_rot = MCRotationMove(atom_subset=atoms) + ghmc_move = GHMCMove(timestep=self.config.parameters.integrator_params['timestep'], + n_steps=self.config.n_steps, + collision_rate=self.config.parameters.integrator_params['collision_rate']) + langevin_move = LangevinSplittingDynamicsMove( timestep=self.config.parameters.integrator_params['timestep'], n_steps=self.config.n_steps, + collision_rate=self.config.parameters.integrator_params['collision_rate'], reassign_velocities=False, n_restart_attempts=6, constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) + if self.config.hybrid: - langevin_move = WeightedMove([(HMCMove(n_steps=self.config.n_steps, - timestep=self.config.parameters.integrator_params['timestep']), - 0.5), + langevin_move_weighted = WeightedMove([ (ghmc_move, 0.5), (langevin_move, 0.5)]) + sequence_move = SequenceMove([subset_move, subset_rot, langevin_move_weighted]) + else: + sequence_move = SequenceMove([subset_move, subset_rot, langevin_move]) - sequence_move = SequenceMove([subset_move, subset_rot, langevin_move]) self.sampler = MCMCSampler(self.thermodynamic_state, self.sampler_state, move=sequence_move) - self.sampler.minimize(self.config.parameters.minMaxIters) if prot_atoms is not None: new_vels = self.sampler.sampler_state.velocities @@ -287,7 +304,8 @@ def get_pdb(self, file_name=None): return True def get_enthalpies(self, groups=None): - return cache.global_context_cache.get_context(self.thermodynamic_state)[0].getState(getEnergy=True, groups=groups).getPotentialEnergy().value_in_unit( + return cache.global_context_cache.get_context(self.thermodynamic_state)[0].getState(getEnergy=True, + groups=groups).getPotentialEnergy().value_in_unit( unit.kilojoule / unit.mole) @@ -476,9 +494,10 @@ def __init__(self, config_: Config, ln=None, prior_sim=None): # temperature=self.config.parameters.integrator_params['temperature'], # timestep=self.config.parameters.integrator_params['timestep']) integrator = integrators.LangevinIntegrator(temperature=self.config.parameters.integrator_params['temperature'], - timestep=self.config.parameters.integrator_params['timestep']) - system.addForce(mm.MonteCarloBarostat(1 * unit.atmospheres, self.config.parameters.integrator_params['temperature'], 25)) - integrator.setConstraintTolerance(self.config.parameters.integrator_setConstraintTolerance) + timestep=self.config.parameters.integrator_params['timestep'], + collision_rate=self.config.parameters.integrator_params[ + 'collision_rate'], + constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) # prepare simulation prior_sim_vel = None @@ -555,4 +574,5 @@ def get_pdb(self, file_name=None): return True def get_enthalpies(self, groups=None): - return self.simulation.context.getState(getEnergy=True, groups=groups).getPotentialEnergy().value_in_unit(unit.kilojoule / unit.mole) + return self.simulation.context.getState(getEnergy=True, groups=groups).getPotentialEnergy().value_in_unit( + unit.kilojoule / unit.mole) From 3c43d032951ba73528babe09e56bb17194b9ef1c Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Fri, 15 May 2020 19:07:50 -0500 Subject: [PATCH 066/271] updated examples --- rlmm/environment/actions.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index 3101daf..99db228 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -249,11 +249,12 @@ def fastrocs_query(self, qmol, numHits, host): data = Binary(bytes) idx = s.SubmitQuery(data, numHits) + dargs = {'altStarts' : None, 'tversky' : True, 'shapeOnly' : False} + first = False while True: - blocking = True try: - current, total = s.QueryStatus(idx, blocking) + current, total = s.QueryStatus(idx, numHits, 'oeb', 'oeb', dargs) except Fault as e: logger.error((str(e))) return 1 From 191ff4a35a1fa81f0fa9113fe0594f9b3a700502 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 18 May 2020 06:19:37 -0500 Subject: [PATCH 067/271] updated examples --- examples/example1.py | 28 ++++++-- examples/example1_config.yaml | 29 +++++--- rlmm/environment/actions.py | 6 +- rlmm/environment/openmmEnv.py | 13 +++- rlmm/environment/openmmWrapper.py | 42 ++++++++---- rlmm/environment/systemloader.py | 68 +++++++++++++------ rlmm/resources/adrp_ties.mol2 | 109 ++++++++++++++++++++++++++++++ rlmm/rl/Expert.py | 12 ++-- rlmm/tests/test_config.yaml | 2 +- 9 files changed, 248 insertions(+), 61 deletions(-) create mode 100644 rlmm/resources/adrp_ties.mol2 diff --git a/examples/example1.py b/examples/example1.py index e8f873c..7022dac 100644 --- a/examples/example1.py +++ b/examples/example1.py @@ -4,7 +4,7 @@ from rlmm.rl.Expert import ExpertPolicy, RandomPolicy import pickle import os - +import shutil def setup_temp_files(config): try: os.mkdir(config.configs['tempdir']) @@ -12,12 +12,20 @@ def setup_temp_files(config): pass if config.configs['tempdir'][-1] != '/': config.configs['tempdir'] = config.configs['tempdir'] + "/" - config.configs['tempdir'] = config.configs['tempdir'] + "{}/".format( datetime.now().strftime("rlmm_%d_%m_%YT%H%M%S")) - try: - os.mkdir(config.configs['tempdir']) - except FileExistsError: - print("Somehow the directory already exists... exiting") - exit() + if not config.configs['overwrite_static']: + config.configs['tempdir'] = config.configs['tempdir'] + "{}/".format( datetime.now().strftime("rlmm_%d_%m_%YT%H%M%S")) + try: + os.mkdir(config.configs['tempdir']) + except FileExistsError: + print("Somehow the directory already exists... exiting") + exit() + else: + try: + shutil.rmtree(config.configs['tempdir']) + os.mkdir(config.configs['tempdir']) + except FileExistsError: + print("Somehow the directory already exists... exiting") + exit() for k ,v in config.configs.items(): if k in ['actions', 'systemloader', 'openmmWrapper', 'obsmethods']: @@ -42,11 +50,17 @@ def test_load_test_system(): env = OpenMMEnv(OpenMMEnv.Config(config.configs)) policy = ExpertPolicy(env,num_returns=-1, sort='iscores', orig_pdb=config.configs['systemloader'].pdb_file_name) + + obs = env.reset() energies = [] for i in range(100): + + ### MASTER RANK choice = policy.choose_action(obs) print("Action taken: ", choice[1]) + + ## SLAVES RANK obs, reward, done, data = env.step(choice) energies.append(data['energies']) with open("rundata.pkl", 'wb') as f: diff --git a/examples/example1_config.yaml b/examples/example1_config.yaml index af2022e..8f1bc10 100644 --- a/examples/example1_config.yaml +++ b/examples/example1_config.yaml @@ -1,14 +1,17 @@ env: sim_steps: 1 # one sim step will be 2ps, number of simulations steps to take at a time - samples_per_step: 100 #so every ligand is simulated for 512ps number of sim_steps to take, should be at least 128 to correctly sample mmgbsa scores - movie_frames: 50 # number of snapshots to save per env step, ideally divides samples per step + samples_per_step: 30 #so every ligand is simulated for 512ps number of sim_steps to take, should be at least 128 to correctly sample mmgbsa scores + movie_frames: 30 # number of snapshots to save per env step, ideally divides samples per step verbose: True tempdir : 'runs/' + overwrite_static : True + equilibrate : True systemloader: - module : PDBLigandSystemBuilder - - pdb_file_name : 'rlmm/resources/jak2/receptor.pdb' - - ligand_file_name : 'rlmm/resources/jak2/crystal_ligand.mol2' + - pdb_file_name : 'rlmm/resources/adrp_apo.pdb' + - ligand_file_name : 'rlmm/resources/adrp_ties.mol2' + - explicit : False actions: - module : MoleculePiecewiseGrow @@ -17,22 +20,26 @@ actions: - allowed_ring_sizes : [3,4,5,6,7,8] - allow_no_modification : True - allow_bonds_between_rings : False + - starting_smiles : Cc1c([nH]c2c1c(ncn2)NC(=O)[C@@H](C)SCc3[nH]c(=O)c4ccccc4n3)C obsmethods: - module : PDBFile openmmWrapper: - module : MCMCOpenMMSimulationWrapper - - n_steps : 500 - - hybrid : False + - n_steps : 100 + - hybrid : True - displacement_sigma : 1 - - ligand_pertubation_samples : 50 + - ligand_pertubation_samples : 10 - params : { 'minMaxIters' : 0, 'createSystem' : { 'implicitSolvent': app.GBn2, +# 'nonbondedMethod': app.PME, 'nonbondedMethod': app.CutoffNonPeriodic, + 'rigidWater' : True, + 'removeCMMotion' : True, 'nonbondedCutoff': 1.5 * unit.nanometer, 'constraints': app.HBonds, }, @@ -40,16 +47,16 @@ openmmWrapper: 'integrator_params': { 'temperature': 310.15 * unit.kelvin, 'collision_rate': 1.0 / unit.picoseconds, - 'timestep': 2.0 * unit.femtoseconds + 'timestep': 1.0 * unit.femtoseconds }, 'integrator_setConstraintTolerance': 0.00001, 'platform_config' : { 'UseCpuPme' : 'false', 'Precision' : 'mixed', - 'DeterministicForces' : 'false', - 'UseBlockingSync' : 'false', +# 'DeterministicForces' : 'false', +# 'UseBlockingSync' : 'false', # 'DeviceIndex' : "0" }, - 'platform': mm.Platform.getPlatformByName('CUDA') + 'platform': mm.Platform.getPlatformByName('OpenCL') } diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index 99db228..bea6ec1 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -301,6 +301,7 @@ def __init__(self, configs): self.allowed_ring_sizes = config_default['allowed_ring_sizes'] self.allow_no_modification = config_default['allow_no_modification'] self.allow_bonds_between_rings = config_default['allow_bonds_between_rings'] + self.starting_smiles = config_default['starting_smiles'] def get_obj(self): return MoleculePiecewiseGrow(self) @@ -310,7 +311,10 @@ def __init__(self, config): self.aligner = RocsMolAligner() def setup(self, starting_ligand_file): - self.start_smiles = Chem.MolFromMol2File(starting_ligand_file) + if self.config.starting_smiles is None: + self.start_smiles = Chem.MolFromMol2File(starting_ligand_file, sanitize=False) + else: + self.start_smiles = Chem.MolFromSmiles(self.config.starting_smiles) if np.abs(Chem.GetFormalCharge(self.start_smiles) - int(Chem.GetFormalCharge(self.start_smiles))) != 0: print("NONINTEGRAL START CHARGE", Chem.GetFormalCharge(self.start_smiles)) Chem.SanitizeMol(self.start_smiles) diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index 3cf4bea..2031441 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -144,19 +144,28 @@ def reset(self): with self.logger("reset") as logger: self.action.setup(self.config.systemloader.ligand_file_name) self.openmm_simulation = self.config.openmmWrapper.get_obj(self.systemloader) + + if self.config.equilibrate: + samples_per_step = self.openmm_simulation.get_sim_time() + steps = int(10 * unit.nanosecond / samples_per_step) + logger.log(f"Equilbrate is set to True, running {steps} instead of {self.samples_per_step}") + else: + steps = self.samples_per_step + ms = int(steps / self.config.movie_frames) + self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 # enthalpies = {'apo': np.zeros((self.samples_per_step)), # 'com': np.zeros((self.samples_per_step)), # 'lig': np.zeros((self.samples_per_step))} - pbar = tqdm(range(self.samples_per_step), desc="running {} steps per sample".format(self.sim_steps )) + pbar = tqdm(range(steps), desc="running {} steps per sample".format(self.sim_steps )) for i in pbar: # enthalpies['apo'][i] = self.openmm_simulation.get_enthalpies(groups={0,2}) # enthalpies['com'][i] = self.openmm_simulation.get_enthalpies(groups={0,1}) # enthalpies['lig'][i] = self.openmm_simulation.get_enthalpies(groups={3}) self.openmm_simulation.run(self.sim_steps) # 2777 - if i % self.movie_sample == 0: + if i % ms == 0: self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 pbar.close() diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 90f0e20..5128718 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -6,7 +6,7 @@ from openmmtools import cache from openmmtools import integrators from openmmtools.mcmc import HMCMove, WeightedMove, MCMCSampler, LangevinSplittingDynamicsMove, SequenceMove, \ - MCDisplacementMove, MCRotationMove, GHMCMove + MCDisplacementMove, MCRotationMove, GHMCMove, LangevinDynamicsMove from openmmtools.states import ThermodynamicState, SamplerState from simtk import unit from simtk.openmm import app @@ -25,7 +25,10 @@ def __init__(self, config_dict): for k, v in config_dict.items(): if k != "platform_config" and isinstance(v, dict): for k_, v_ in v.items(): - exec('v[k_] = ' + v_) + try: + exec('v[k_] = ' + v_) + except TypeError: + v[k_] = v_ else: exec('config_dict[k] = ' + str(v)) self.__dict__.update(config_dict) @@ -216,6 +219,7 @@ def __init__(self, config_: Config, old_sampler_state=None): self.config = config_ self.logger = make_message_writer(self.config.verbose, self.__class__.__name__) with self.logger("__init__") as logger: + if self.config.systemloader.system is None: system = self.config.systemloader.get_system(self.config.parameters.createSystem) cache.global_context_cache.set_platform(self.config.parameters.platform, @@ -232,8 +236,10 @@ def __init__(self, config_: Config, old_sampler_state=None): self.thermodynamic_state = ThermodynamicState(system=system, temperature=self.config.parameters.integrator_params[ 'temperature']) - self.sampler_state = SamplerState(positions=self.config.systemloader.get_positions()) + self.sampler_state = SamplerState(positions=self.config.systemloader.get_positions(), box_vectors=self.config.systemloader.boxvec) + + print(self.sampler_state.box_vectors) atoms = list(set(self.config.systemloader.get_selection_ligand())) subset_move = MCDisplacementMove(atom_subset=atoms, displacement_sigma=self.config.displacement_sigma * unit.angstrom) @@ -242,24 +248,28 @@ def __init__(self, config_: Config, old_sampler_state=None): n_steps=self.config.n_steps, collision_rate=self.config.parameters.integrator_params['collision_rate']) - langevin_move = LangevinSplittingDynamicsMove( + langevin_move = LangevinDynamicsMove( timestep=self.config.parameters.integrator_params['timestep'], n_steps=self.config.n_steps, collision_rate=self.config.parameters.integrator_params['collision_rate'], - reassign_velocities=False, - n_restart_attempts=6, - constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) + reassign_velocities=True, + n_restart_attempts=6) + # constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) if self.config.hybrid: langevin_move_weighted = WeightedMove([ (ghmc_move, 0.5), (langevin_move, 0.5)]) sequence_move = SequenceMove([subset_move, subset_rot, langevin_move_weighted]) else: - sequence_move = SequenceMove([subset_move, subset_rot, langevin_move]) + sequence_move = SequenceMove([ langevin_move]) self.sampler = MCMCSampler(self.thermodynamic_state, self.sampler_state, move=sequence_move) - + self.get_pdb('test1af.pdb') self.sampler.minimize(self.config.parameters.minMaxIters) + # print(self.sampler.sampler_state.box_vectors) + self.get_pdb('test2af.pdb') + + # exit() if prot_atoms is not None: new_vels = self.sampler.sampler_state.velocities for i in prot_atoms: @@ -272,11 +282,14 @@ def run(self, steps): :param steps: """ - for j in range(self.config.ligand_pertubation_samples - 1): - self.sampler.move.move_list[0].apply(self.sampler.thermodynamic_state, self.sampler.sampler_state) - self.sampler.move.move_list[1].apply(self.sampler.thermodynamic_state, self.sampler.sampler_state) + # for j in range(self.config.ligand_pertubation_samples - 1): + # self.sampler.move.move_list[0].apply(self.sampler.thermodynamic_state, self.sampler.sampler_state) + # self.sampler.move.move_list[1].apply(self.sampler.thermodynamic_state, self.sampler.sampler_state) self.sampler.run(steps) + def get_sim_time(self): + return self.config.n_steps * self.config.parameters.integrator_params['timestep'] + def get_coordinates(self): """ @@ -510,7 +523,7 @@ def __init__(self, config_: Config, ln=None, prior_sim=None): self.simulation.minimizeEnergy(self.config.parameters.minMaxIters) protein_index = set(self.config.systemloader.get_selection_protein()) - + system.getMolecules() if prior_sim_vel is not None: self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) cur_vel = self.simulation.context.getState(getVelocities=True).getVelocities(asNumpy=True) @@ -540,6 +553,9 @@ def translate(self, x, y, z, ligand_only=None, minimize=True): self.simulation.minimizeEnergy() self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) + def get_sim_time(self): + return self.config.parameters.integrator_params['timestep'] + def run(self, steps): """ diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 39174e9..37d624c 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -4,12 +4,13 @@ import tempfile from abc import ABC, abstractmethod from contextlib import contextmanager - +from simtk import unit from openeye import oechem, oequacpac from openforcefield.topology import Molecule from pdbfixer import PDBFixer from pymol import cmd, stored from simtk.openmm import app +from openmmforcefields.generators import SystemGenerator import copy from rlmm.utils.config import Config from rlmm.utils.loggers import make_message_writer @@ -65,6 +66,7 @@ def update(self, k, v): def __init__(self, config_dict): self.pdb_file_name = config_dict['pdb_file_name'] self.ligand_file_name = config_dict['ligand_file_name'] + self.explicit = config_dict['explicit'] self.config_dict = config_dict def get_obj(self): @@ -75,12 +77,14 @@ def __init__(self, config_: Config): self.logger = make_message_writer(self.config.verbose, self.__class__.__name__) with self.logger("__init__") as logger: super().__init__(config_) + self.boxvec = None self.system = None ofs = oechem.oemolistream(self.config.ligand_file_name) oemol = oechem.OEMol() oechem.OEReadMolecule(ofs, oemol) ofs.close() self.inital_ligand_smiles = oechem.OEMolToSmiles(oemol) + self.mol = Molecule.from_openeye(oemol, allow_undefined_stereo=True) fixer = PDBFixer(self.config.pdb_file_name) fixer.removeHeterogens(keepWater=False) @@ -103,22 +107,30 @@ def __init__(self, config_: Config): def get_mobile(self): return len(self.pdb.positions) - # def __setup_system_ex(self, oemol : oechem.OEMolBase = None, lig_mol : =None): - # amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml', - # 'amber/tip3p_HFE_multivalent.xml'] - # small_molecule_forcefield = 'gaff-2.11' - # openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, - # forcefield_kwargs=self.params, - # nonperiodic_forcefield_kwargs=self.params, - # molecules=[self.mol], - # small_molecule_forcefield=small_molecule_forcefield, - # ) - # - # self.topology, self.positions = self.pdb.topology, self.pdb.positions - # modeller = app.Modeller(self.topology, self.positions) - # modeller.addSolvent(openmm_system_generator.forcefield, padding=1.0 * unit.nanometers) - # self.system = openmm_system_generator.create_system(modeller.topology) - # self.topology, self.positions = modeller.topology, modeller.positions + def __setup_system_ex(self, oemol : oechem.OEMolBase = None, lig_mol =None): + with self.logger("__setup_system_ex") as logger: + amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml', + 'amber/tip3p_HFE_multivalent.xml'] + small_molecule_forcefield = 'gaff-2.11' + openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, + forcefield_kwargs=self.params, + nonperiodic_forcefield_kwargs=self.params, + molecules=[self.mol], + small_molecule_forcefield=small_molecule_forcefield, + ) + + self.topology, self.positions = self.pdb.topology, self.pdb.positions + modeller = app.Modeller(self.topology, self.positions) + modeller.addSolvent(openmm_system_generator.forcefield, padding=1.0 * unit.nanometers) + # modeller. + self.system = openmm_system_generator.create_system(modeller.topology) + self.system.setDefaultPeriodicBoxVectors(*modeller.getTopology().getPeriodicBoxVectors()) + self.boxvec = modeller.getTopology().getPeriodicBoxVectors() + self.topology, self.positions = modeller.topology, modeller.positions + with open("{}".format(self.config.pdb_file_name), 'w') as f: + app.PDBFile.writeFile(self.topology, self.positions, file=f) + print("wrote ","{}".format(self.config.pdb_file_name)) + return self.system, self.topology, self.positions def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_params=None, save_prefix=None): # TODO Austin is this @@ -143,8 +155,15 @@ def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p oechem.OEReadMolecule(ifs, oemol) ifs.close() ofs = oechem.oemolostream() - oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) + oemol.SetTitle("UNL") oechem.OEAddExplicitHydrogens(oemol) + # if ofs.open(f'{dirpath}/lig.mol2'): + # oechem.OEWriteMolecule(ofs, oemol) + # ofs.close() + # if ofs.open(f'{dirpath}/lig.pdb'): + # oechem.OEWriteMolecule(ofs, oemol) + # ofs.close() + oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) if ofs.open(f'{dirpath}/charged.mol2'): oechem.OEWriteMolecule(ofs, oemol) ofs.close() @@ -228,13 +247,15 @@ def get_system(self, params, explict=False, save_parms=True): self.pdb = app.PDBFile(self.config.pdb_file_name) self.topology, self.positions = self.pdb.getTopology(), self.pdb.getPositions() shutil.copy(self.config.pdb_file_name, self.config.tempdir + "apo.pdb") - self.system, self.topology, self.positions = self.__setup_system_im(lig_mol=self.config.ligand_file_name, + if self.config.explicit: + self.system, self.topology, self.positions = self.__setup_system_ex(lig_mol=self.config.ligand_file_name) + else: + self.system, self.topology, self.positions = self.__setup_system_im(lig_mol=self.config.ligand_file_name, save_params=os.getcwd() + "/" + self.config.tempdir, save_prefix='inital_') return self.system - def reload_system(self, ln: str, smis: oechem.OEMolBase, old_pdb: str, is_oe_already: bool = False, - explict: bool = False): + def reload_system(self, ln: str, smis: oechem.OEMolBase, old_pdb: str, is_oe_already: bool = False): with self.logger("reload_system") as logger: logger.log("Loading {} with new smiles {}".format(old_pdb, ln)) with tempfile.TemporaryDirectory() as dirpath: @@ -255,7 +276,10 @@ def reload_system(self, ln: str, smis: oechem.OEMolBase, old_pdb: str, is_oe_alr print(os.getcwd(), self.config.tempdir, self.config.pdb_file_name ) self.pdb = app.PDBFile(self.config.pdb_file_name) self.mol = Molecule.from_openeye(smis, allow_undefined_stereo=True) - self.system, self.topology, self.positions = self.__setup_system_im(oemol=smis) + if self.config.explicit: + self.system, self.topology, self.positions =self.__setup_system_ex(oemol=smis) + else: + self.system, self.topology, self.positions = self.__setup_system_im(oemol=smis) return self.system diff --git a/rlmm/resources/adrp_ties.mol2 b/rlmm/resources/adrp_ties.mol2 new file mode 100644 index 0000000..ab80fef --- /dev/null +++ b/rlmm/resources/adrp_ties.mol2 @@ -0,0 +1,109 @@ +@MOLECULE +SIM-32751-E15 + 49 52 0 0 0 +SMALL +GASTEIGER + +@ATOM + 1 C 0.5285 -6.3745 -26.7654 C.ar 1 UNL1 -0.0609 + 2 C 1.6820 -7.1545 -26.6947 C.ar 1 UNL1 -0.0597 + 3 C 0.2750 -5.4116 -25.7899 C.ar 1 UNL1 -0.0474 + 4 C 2.5874 -6.9746 -25.6470 C.ar 1 UNL1 -0.0355 + 5 C 5.4419 -7.3731 -16.1407 C.ar 1 UNL1 0.1204 + 6 C 6.6638 -8.3040 -18.3155 C.ar 1 UNL1 0.0619 + 7 C 1.1847 -5.2355 -24.7432 C.ar 1 UNL1 0.0647 + 8 C 7.3169 -9.1449 -19.2527 C.ar 1 UNL1 -0.0176 + 9 C 2.3495 -6.0130 -24.6591 C.ar 1 UNL1 0.0782 + 10 C 7.4253 -10.3956 -18.6826 C.ar 1 UNL1 0.0182 + 11 C 6.3947 -9.0793 -17.1943 C.ar 1 UNL1 0.1436 + 12 C 6.2588 -6.9710 -18.2654 C.ar 1 UNL1 0.1377 + 13 C 0.9361 -4.2199 -23.6971 C.ar 1 UNL1 0.2592 + 14 C 3.0353 -4.9613 -22.7185 C.ar 1 UNL1 0.1203 + 15 C 6.1482 -4.7571 -19.4625 C.2 1 UNL1 0.2310 + 16 C 7.7978 -8.7652 -20.5976 C.3 1 UNL1 -0.0373 + 17 C 8.0125 -11.6473 -19.1994 C.3 1 UNL1 -0.0241 + 18 C 8.0540 -4.2978 -21.0534 C.3 1 UNL1 -0.0449 + 19 C 3.9771 -4.7304 -21.5747 C.3 1 UNL1 0.0525 + 20 C 6.5536 -4.1809 -20.8160 C.3 1 UNL1 0.0793 + 21 N 5.7839 -8.6755 -16.0667 N.ar 1 UNL1 -0.2178 + 22 N 5.6382 -6.5037 -17.1575 N.ar 1 UNL1 -0.2198 + 23 N 3.2843 -5.8596 -23.6181 N.ar 1 UNL1 -0.2329 + 24 N 6.8630 -10.3440 -17.4328 N.ar 1 UNL1 -0.3429 + 25 N 1.9177 -4.1527 -22.7217 N.ar 1 UNL1 -0.3097 + 26 N 6.4896 -6.1032 -19.3591 N.am 1 UNL1 -0.2689 + 27 O -0.0636 -3.5114 -23.7176 O.2 1 UNL1 -0.2672 + 28 O 5.5799 -4.0710 -18.6173 O.2 1 UNL1 -0.2742 + 29 S 5.6641 -5.1036 -22.0928 S.3 1 UNL1 -0.1406 + 30 H -0.1731 -6.5174 -27.5822 H 1 UNL1 0.0618 + 31 H 1.8763 -7.9040 -27.4565 H 1 UNL1 0.0618 + 32 H -0.6285 -4.8128 -25.8606 H 1 UNL1 0.0626 + 33 H 3.4819 -7.5916 -25.6070 H 1 UNL1 0.0639 + 34 H 4.9421 -6.9674 -15.2677 H 1 UNL1 0.1048 + 35 H 8.8370 -8.4018 -20.5579 H 1 UNL1 0.0278 + 36 H 7.7643 -9.6132 -21.3017 H 1 UNL1 0.0278 + 37 H 7.1797 -7.9699 -21.0467 H 1 UNL1 0.0278 + 38 H 9.0806 -11.7227 -18.9379 H 1 UNL1 0.0292 + 39 H 7.5048 -12.5400 -18.7959 H 1 UNL1 0.0292 + 40 H 7.9301 -11.7204 -20.2974 H 1 UNL1 0.0292 + 41 H 8.4029 -5.3358 -21.0036 H 1 UNL1 0.0245 + 42 H 8.3102 -3.9204 -22.0499 H 1 UNL1 0.0245 + 43 H 8.6199 -3.7096 -20.3225 H 1 UNL1 0.0245 + 44 H 3.6967 -5.3742 -20.7423 H 1 UNL1 0.0456 + 45 H 3.9089 -3.6922 -21.2530 H 1 UNL1 0.0456 + 46 H 6.2621 -3.1268 -20.8770 H 1 UNL1 0.0504 + 47 H 6.8002 -11.1181 -16.7860 H 1 UNL1 0.1670 + 48 H 1.8091 -3.4748 -21.9724 H 1 UNL1 0.1701 + 49 H 6.9602 -6.5105 -20.1644 H 1 UNL1 0.1563 +@BOND + 1 1 2 ar + 2 1 3 ar + 3 1 30 1 + 4 2 4 ar + 5 2 31 1 + 6 3 7 ar + 7 3 32 1 + 8 4 9 ar + 9 4 33 1 + 10 5 21 ar + 11 5 22 ar + 12 5 34 1 + 13 6 8 ar + 14 6 11 ar + 15 6 12 ar + 16 7 9 ar + 17 7 13 ar + 18 8 10 ar + 19 8 16 1 + 20 9 23 ar + 21 10 17 1 + 22 10 24 ar + 23 11 21 ar + 24 11 24 ar + 25 12 22 ar + 26 12 26 1 + 27 13 25 ar + 28 13 27 2 + 29 14 19 1 + 30 14 23 ar + 31 14 25 ar + 32 15 20 1 + 33 15 26 am + 34 15 28 2 + 35 16 35 1 + 36 16 36 1 + 37 16 37 1 + 38 17 38 1 + 39 17 39 1 + 40 17 40 1 + 41 18 20 1 + 42 18 41 1 + 43 18 42 1 + 44 18 43 1 + 45 19 29 1 + 46 19 44 1 + 47 19 45 1 + 48 20 29 1 + 49 20 46 1 + 50 24 47 1 + 51 25 48 1 + 52 26 49 1 diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 6fb62dd..782fffb 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -3,7 +3,7 @@ import numpy as np from openeye import oechem, oedocking from simtk import unit - +from sklearn.decomposition import PCA from rlmm.utils.loggers import make_message_writer @@ -77,7 +77,7 @@ def choose_action(self, pdb_string): class ExpertPolicy: - def __init__(self, env, sort='dscores', return_docked_pose=False, num_returns=-1, orig_pdb=None): + def __init__(self, env, sort='dscores', return_docked_pose=False, num_returns=-1, orig_pdb=None, useHybrid=True): self.logger = make_message_writer(env.verbose, self.__class__.__name__) with self.logger("__init__") as logger: self.sort = sort @@ -91,6 +91,9 @@ def __init__(self, env, sort='dscores', return_docked_pose=False, num_returns=-1 self.past_receptors = [] self.past_dockobjs = [] + self.past_coordinates = [] + self.pca = PCA(2) + self.dockmethod = oedocking.OEDockMethod_Hybrid if useHybrid else oedocking.OEDockMethod_Chemgauss4 if self.orig_pdb is not None: pdb = oechem.OEMol() prot = oechem.OEMol() @@ -107,7 +110,8 @@ def __init__(self, env, sort='dscores', return_docked_pose=False, num_returns=-1 self.start_receptor = oechem.OEGraphMol() logger.log("Building initial receptor file...") oedocking.OEMakeReceptor(self.start_receptor, prot, lig) - self.start_dobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) + + self.start_dobj = oedocking.OEDock(self.dockmethod) self.start_dobj.Initialize(self.start_receptor) assert (self.start_dobj.IsInitialized()) logger.log("done") @@ -123,7 +127,7 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos receptor = oechem.OEGraphMol() logger.log("Creating receptor from recent pdb, this might take awhile") oedocking.OEMakeReceptor(receptor, protein, lig) - dockobj = oedocking.OEDock(oedocking.OEDockMethod_Chemgauss4) + dockobj = oedocking.OEDock(self.dockmethod) dockobj.Initialize(receptor) assert (dockobj.IsInitialized()) logger.log("done") diff --git a/rlmm/tests/test_config.yaml b/rlmm/tests/test_config.yaml index 5219c46..e1e9ef7 100644 --- a/rlmm/tests/test_config.yaml +++ b/rlmm/tests/test_config.yaml @@ -31,7 +31,7 @@ openmmWrapper: 'nonbondedMethod': app.CutoffNonPeriodic, 'nonbondedCutoff': 1.0 * unit.nanometer, 'constraints': app.HBonds, -# 'hydrogenMass' : 4 * unit.amu + 'hydrogenMass' : 4 * unit.amu }, 'integrator': mm.LangevinIntegrator, 'integrator_params': { From 57f7ac1fed7ff02778c21f779eb0a595dc7fa9a6 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 18 May 2020 07:26:55 -0500 Subject: [PATCH 068/271] updated examples --- examples/example1_config.yaml | 2 +- rlmm/environment/openmmEnv.py | 19 ++--- rlmm/environment/openmmWrapper.py | 134 +++++++++++++++++++++++++++++- 3 files changed, 143 insertions(+), 12 deletions(-) diff --git a/examples/example1_config.yaml b/examples/example1_config.yaml index 8f1bc10..b35f04e 100644 --- a/examples/example1_config.yaml +++ b/examples/example1_config.yaml @@ -26,7 +26,7 @@ obsmethods: - module : PDBFile openmmWrapper: - - module : MCMCOpenMMSimulationWrapper + - module : MCMCReplicaOpenMMSimulationWrapper - n_steps : 100 - hybrid : True - displacement_sigma : 1 diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index 2031441..07d0fd3 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -1,5 +1,5 @@ import random - +from sys import stdout import gym import numpy as np from gym import spaces @@ -145,6 +145,12 @@ def reset(self): self.action.setup(self.config.systemloader.ligand_file_name) self.openmm_simulation = self.config.openmmWrapper.get_obj(self.systemloader) + # print(self.config.openmmWrapper) + # if 'MCMC' not in self.config.openmmWrapper.__class__.__name__: + # self.openmm_simulation.simulation.reporters.append(app.StateDataReporter(stdout, 100, step=True, + # potentialEnergy=True, temperature=True, progress=True, remainingTime=True, + # speed=True, totalSteps=100000, separator='\t')) + if self.config.equilibrate: samples_per_step = self.openmm_simulation.get_sim_time() steps = int(10 * unit.nanosecond / samples_per_step) @@ -156,22 +162,15 @@ def reset(self): self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 - # enthalpies = {'apo': np.zeros((self.samples_per_step)), - # 'com': np.zeros((self.samples_per_step)), - # 'lig': np.zeros((self.samples_per_step))} + pbar = tqdm(range(steps), desc="running {} steps per sample".format(self.sim_steps )) for i in pbar: - # enthalpies['apo'][i] = self.openmm_simulation.get_enthalpies(groups={0,2}) - # enthalpies['com'][i] = self.openmm_simulation.get_enthalpies(groups={0,1}) - # enthalpies['lig'][i] = self.openmm_simulation.get_enthalpies(groups={3}) self.openmm_simulation.run(self.sim_steps) # 2777 if i % ms == 0: self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 pbar.close() - # mmgbsa, err = self.mmgbsa(enthalpies) - # self.data['mmgbsa'].append((mmgbsa, err)) - # logger.log('dgbind', mmgbsa, err) + return self.get_obs() def render(self, mode='human', close=False): diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 5128718..7958ee6 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -1,4 +1,5 @@ import copy +import math from io import StringIO import numpy as np @@ -7,6 +8,7 @@ from openmmtools import integrators from openmmtools.mcmc import HMCMove, WeightedMove, MCMCSampler, LangevinSplittingDynamicsMove, SequenceMove, \ MCDisplacementMove, MCRotationMove, GHMCMove, LangevinDynamicsMove +from openmmtools import multistate from openmmtools.states import ThermodynamicState, SamplerState from simtk import unit from simtk.openmm import app @@ -33,6 +35,136 @@ def __init__(self, config_dict): exec('config_dict[k] = ' + str(v)) self.__dict__.update(config_dict) +class MCMCReplicaOpenMMSimulationWrapper: + class Config(Config): + def __init__(self, args): + self.hybrid = None + self.ligand_pertubation_samples = None + self.displacement_sigma = None + self.verbose = None + self.n_steps = None + self.n_replicas = 3 + self.T_min = 298.0 * unit.kelvin + self.T_max = 600.0 * unit.kelvin + self.parameters = SystemParams(args['params']) + self.systemloader = None + if args is not None: + self.__dict__.update(args) + + def get_obj(self, system_loader, *args, **kwargs): + self.systemloader = system_loader + return MCMCReplicaOpenMMSimulationWrapper(self, *args, **kwargs) + + def __init__(self, config_: Config, old_sampler_state=None): + """ + + :param systemLoader: + :param config: + """ + self.config = config_ + self.logger = make_message_writer(self.config.verbose, self.__class__.__name__) + with self.logger("__init__") as logger: + + if self.config.systemloader.system is None: + system = self.config.systemloader.get_system(self.config.parameters.createSystem) + cache.global_context_cache.set_platform(self.config.parameters.platform, + self.config.parameters.platform_config) + cache.global_context_cache.time_to_live = 10 + prot_atoms = None + else: + system = self.config.systemloader.system + + past_sampler_state_velocities = old_sampler_state.sampler.sampler_state.velocities + prot_atoms = list(self.config.systemloader.get_selection_protein()) + self.system = system + self.topology = self.config.systemloader.get_topology() + + + temperatures = [self.config.T_min + (self.config.T_max - self.config.T_min) * (math.exp(float(i) / float(self.config.n_replicas - 1)) - 1.0) / (math.e - 1.0) for i in range(self.config.n_replicas)] + self.thermodynamic_states = [ThermodynamicState(system=system, temperature=T) for T in temperatures] + + atoms = list(set(self.config.systemloader.get_selection_ligand())) + subset_move = MCDisplacementMove(atom_subset=atoms, + displacement_sigma=self.config.displacement_sigma * unit.angstrom) + subset_rot = MCRotationMove(atom_subset=atoms) + ghmc_move = GHMCMove(timestep=self.config.parameters.integrator_params['timestep'], + n_steps=self.config.n_steps, + collision_rate=self.config.parameters.integrator_params['collision_rate']) + + langevin_move = LangevinSplittingDynamicsMove( + timestep=self.config.parameters.integrator_params['timestep'], + n_steps=self.config.n_steps, + collision_rate=self.config.parameters.integrator_params['collision_rate'], + reassign_velocities=True, + n_restart_attempts=6, + constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) + + if self.config.hybrid: + langevin_move_weighted = WeightedMove([ (ghmc_move, 0.5), + (langevin_move, 0.5)]) + sequence_move = SequenceMove([subset_move, subset_rot, langevin_move_weighted]) + else: + sequence_move = SequenceMove([ langevin_move]) + + self.simulation = multistate.MultiStateSampler(mcmc_moves=sequence_move, number_of_iterations=10) + storage_path = self.config.tempdir + 'multistate.nc' + self.reporter = multistate.MultiStateReporter(storage_path, checkpoint_interval=1) + self.simulation.create(thermodynamic_states=self.thermodynamic_states,sampler_states = SamplerState(self.config.systemloader.get_positions()), storage = self.reporter) + + self.simulation.minimize(max_iterations=self.config.parameters.minMaxIters) + # print(self.sampler.sampler_state.box_vectors) + + # exit() + # if prot_atoms is not None: + # new_vels = self.sampler.sampler_state.velocities + # for i in prot_atoms: + # new_vels[i] = past_sampler_state_velocities[i] + # self.sampler.sampler_state._set_velocities(new_vels, False) + # self.sampler_state._set_velocities(new_vels, False) + + def run(self, steps): + """ + + :param steps: + """ + # for j in range(self.config.ligand_pertubation_samples - 1): + # self.sampler.move.move_list[0].apply(self.sampler.thermodynamic_state, self.sampler.sampler_state) + # self.sampler.move.move_list[1].apply(self.sampler.thermodynamic_state, self.sampler.sampler_state) + self.simulation.run(steps) + + def get_sim_time(self): + return self.config.n_steps * self.config.parameters.integrator_params['timestep'] + + def get_coordinates(self): + """ + + :return: + """ + return self.simulation.sampler_states[0].positions + + def get_pdb(self, file_name=None): + """ + + :return: + """ + if file_name is None: + output = StringIO() + else: + output = open(file_name, 'w') + + app.PDBFile.writeFile(self.topology, + self.get_coordinates(), + file=output) + if file_name is None: + return output.getvalue() + else: + output.close() + return True + + def get_enthalpies(self, groups=None): + #TODO + return 0 + class MCMCOpenMMSimulationWrapper: class Config(Config): @@ -265,7 +397,7 @@ def __init__(self, config_: Config, old_sampler_state=None): self.sampler = MCMCSampler(self.thermodynamic_state, self.sampler_state, move=sequence_move) self.get_pdb('test1af.pdb') - self.sampler.minimize(self.config.parameters.minMaxIters) + self.sampler.minimize(max_iterations=self.config.parameters.minMaxIters) # print(self.sampler.sampler_state.box_vectors) self.get_pdb('test2af.pdb') From eb419d1374c59596489372947ef13b3fe9af09a2 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 18 May 2020 07:32:36 -0500 Subject: [PATCH 069/271] updated examples --- rlmm/environment/openmmWrapper.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 7958ee6..af64b88 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -106,7 +106,7 @@ def __init__(self, config_: Config, old_sampler_state=None): else: sequence_move = SequenceMove([ langevin_move]) - self.simulation = multistate.MultiStateSampler(mcmc_moves=sequence_move, number_of_iterations=10) + self.simulation = multistate.MultiStateSampler(mcmc_moves=sequence_move, number_of_iterations=np.inf) storage_path = self.config.tempdir + 'multistate.nc' self.reporter = multistate.MultiStateReporter(storage_path, checkpoint_interval=1) self.simulation.create(thermodynamic_states=self.thermodynamic_states,sampler_states = SamplerState(self.config.systemloader.get_positions()), storage = self.reporter) From 333529c3f6b94037ba84df5db3fcbe9f303d11b0 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 18 May 2020 07:45:11 -0500 Subject: [PATCH 070/271] updated examples --- rlmm/environment/openmmWrapper.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index af64b88..c11552c 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -133,14 +133,14 @@ def run(self, steps): self.simulation.run(steps) def get_sim_time(self): - return self.config.n_steps * self.config.parameters.integrator_params['timestep'] + return self.config.n_steps * self.config.parameters.integrator_params['timestep'] * self.config.n_replicas def get_coordinates(self): """ :return: """ - return self.simulation.sampler_states[0].positions + return self.simulation.sampler_states[1].positions def get_pdb(self, file_name=None): """ From e1ee0b7e3772aa789fc6528b200173f9265d16f7 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 18 May 2020 07:50:13 -0500 Subject: [PATCH 071/271] updated examples --- rlmm/environment/openmmWrapper.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index c11552c..d20ded5 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -109,7 +109,7 @@ def __init__(self, config_: Config, old_sampler_state=None): self.simulation = multistate.MultiStateSampler(mcmc_moves=sequence_move, number_of_iterations=np.inf) storage_path = self.config.tempdir + 'multistate.nc' self.reporter = multistate.MultiStateReporter(storage_path, checkpoint_interval=1) - self.simulation.create(thermodynamic_states=self.thermodynamic_states,sampler_states = SamplerState(self.config.systemloader.get_positions()), storage = self.reporter) + self.simulation.create(thermodynamic_states=self.thermodynamic_states,sampler_states = [SamplerState(self.config.systemloader.get_positions()) for i in range(self.config.n_replicas)], storage = self.reporter) self.simulation.minimize(max_iterations=self.config.parameters.minMaxIters) # print(self.sampler.sampler_state.box_vectors) From 96a8cff6c2f14dd1405820ab57e3314ca6fcee85 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 18 May 2020 08:15:07 -0500 Subject: [PATCH 072/271] updated examples --- rlmm/environment/openmmWrapper.py | 33 ++++++++++++++++++------------- 1 file changed, 19 insertions(+), 14 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index d20ded5..f3d4ba9 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -73,14 +73,14 @@ def __init__(self, config_: Config, old_sampler_state=None): prot_atoms = None else: system = self.config.systemloader.system - - past_sampler_state_velocities = old_sampler_state.sampler.sampler_state.velocities + past_sampler_state_velocities = [old_sampler_state.get_velocities(i) for i in range(len(self.config.n_replicas))] prot_atoms = list(self.config.systemloader.get_selection_protein()) self.system = system self.topology = self.config.systemloader.get_topology() temperatures = [self.config.T_min + (self.config.T_max - self.config.T_min) * (math.exp(float(i) / float(self.config.n_replicas - 1)) - 1.0) / (math.e - 1.0) for i in range(self.config.n_replicas)] + logger.log("Running with replica temperatures", temperatures) self.thermodynamic_states = [ThermodynamicState(system=system, temperature=T) for T in temperatures] atoms = list(set(self.config.systemloader.get_selection_ligand())) @@ -112,15 +112,13 @@ def __init__(self, config_: Config, old_sampler_state=None): self.simulation.create(thermodynamic_states=self.thermodynamic_states,sampler_states = [SamplerState(self.config.systemloader.get_positions()) for i in range(self.config.n_replicas)], storage = self.reporter) self.simulation.minimize(max_iterations=self.config.parameters.minMaxIters) - # print(self.sampler.sampler_state.box_vectors) - # exit() - # if prot_atoms is not None: - # new_vels = self.sampler.sampler_state.velocities - # for i in prot_atoms: - # new_vels[i] = past_sampler_state_velocities[i] - # self.sampler.sampler_state._set_velocities(new_vels, False) - # self.sampler_state._set_velocities(new_vels, False) + if prot_atoms is not None: + for replica in range(self.config.n_replicas): + new_vels = self.simulation.sampler_states[replica].velocities + for i in prot_atoms: + new_vels[i] = past_sampler_state_velocities[i] + self.simulation.sampler_states[replica]._set_velocities(new_vels, False) def run(self, steps): """ @@ -135,14 +133,21 @@ def run(self, steps): def get_sim_time(self): return self.config.n_steps * self.config.parameters.integrator_params['timestep'] * self.config.n_replicas - def get_coordinates(self): + def get_velocities(self, index=0): """ :return: """ - return self.simulation.sampler_states[1].positions + return self.simulation.sampler_states[index].positions - def get_pdb(self, file_name=None): + def get_coordinates(self, index=0): + """ + + :return: + """ + return self.simulation.sampler_states[index].positions + + def get_pdb(self, file_name=None, index=None): """ :return: @@ -153,7 +158,7 @@ def get_pdb(self, file_name=None): output = open(file_name, 'w') app.PDBFile.writeFile(self.topology, - self.get_coordinates(), + self.get_coordinates() if index is None else self.get_coordinates(index), file=output) if file_name is None: return output.getvalue() From aa71ed22b74de9b27bdb051891bc12976e0fc634 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 18 May 2020 08:28:05 -0500 Subject: [PATCH 073/271] updated examples --- rlmm/environment/openmmWrapper.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index f3d4ba9..8ce4688 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -43,9 +43,9 @@ def __init__(self, args): self.displacement_sigma = None self.verbose = None self.n_steps = None - self.n_replicas = 3 - self.T_min = 298.0 * unit.kelvin - self.T_max = 600.0 * unit.kelvin + self.n_replicas = 4 + self.T_min = 200.0 * unit.kelvin + self.T_max = 400.0 * unit.kelvin self.parameters = SystemParams(args['params']) self.systemloader = None if args is not None: @@ -79,7 +79,7 @@ def __init__(self, config_: Config, old_sampler_state=None): self.topology = self.config.systemloader.get_topology() - temperatures = [self.config.T_min + (self.config.T_max - self.config.T_min) * (math.exp(float(i) / float(self.config.n_replicas - 1)) - 1.0) / (math.e - 1.0) for i in range(self.config.n_replicas)] + temperatures = [self.config.parameters.integrator_params['temperature']] + [self.config.T_min + (self.config.T_max - self.config.T_min) * (math.exp(float(i) / float((self.config.n_replicas-1) - 1)) - 1.0) / (math.e - 1.0) for i in range(self.config.n_replicas - 1)] logger.log("Running with replica temperatures", temperatures) self.thermodynamic_states = [ThermodynamicState(system=system, temperature=T) for T in temperatures] From 93d891b4578e4b6d51c56bf42ee8310698a4818a Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 18 May 2020 08:51:00 -0500 Subject: [PATCH 074/271] updated examples --- rlmm/environment/openmmEnv.py | 9 ++++++--- rlmm/environment/openmmWrapper.py | 29 +++++++++++++++++++++++++++-- 2 files changed, 33 insertions(+), 5 deletions(-) diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index 07d0fd3..c6af0f6 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -10,7 +10,7 @@ from rlmm.utils.config import Config from rlmm.utils.loggers import make_message_writer import os - +import pickle class OpenMMEnv(gym.Env): """Custom Environment that follows gym interface""" metadata = {'render.modes': ['human']} @@ -162,15 +162,18 @@ def reset(self): self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 - + values = [] pbar = tqdm(range(steps), desc="running {} steps per sample".format(self.sim_steps )) for i in pbar: self.openmm_simulation.run(self.sim_steps) # 2777 + values.append(self.openmm_simulation.get_nb_on_ligand()) + if i % ms == 0: self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 pbar.close() - + with open('nb.pkl', 'wb') as f: + pickle.dump(values,f) return self.get_obs() def render(self, mode='human', close=False): diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 8ce4688..750abae 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -73,15 +73,27 @@ def __init__(self, config_: Config, old_sampler_state=None): prot_atoms = None else: system = self.config.systemloader.system - past_sampler_state_velocities = [old_sampler_state.get_velocities(i) for i in range(len(self.config.n_replicas))] + past_sampler_state_velocities = [old_sampler_state.get_velocities(i) for i in range(self.config.n_replicas)] prot_atoms = list(self.config.systemloader.get_selection_protein()) self.system = system + self.system_copy = copy.deepcopy(system) + force_keep = None + for force_idnum, force in enumerate(self.system_copy.getForces()): + if force.__class__.__name__ in ['NonbondedForce']: + force.setForceGroup(1) + force_keep = copy.deepcopy(force) + assert(force_keep is not None) + for idx in reversed(range(len(self.system_copy.getForces()))): + self.system_copy.removeForce(idx) + self.system_copy.addForce(force_keep) + + self.topology = self.config.systemloader.get_topology() temperatures = [self.config.parameters.integrator_params['temperature']] + [self.config.T_min + (self.config.T_max - self.config.T_min) * (math.exp(float(i) / float((self.config.n_replicas-1) - 1)) - 1.0) / (math.e - 1.0) for i in range(self.config.n_replicas - 1)] logger.log("Running with replica temperatures", temperatures) - self.thermodynamic_states = [ThermodynamicState(system=system, temperature=T) for T in temperatures] + self.thermodynamic_states = [ThermodynamicState(system=self.system, temperature=T) for T in temperatures] atoms = list(set(self.config.systemloader.get_selection_ligand())) subset_move = MCDisplacementMove(atom_subset=atoms, @@ -140,6 +152,19 @@ def get_velocities(self, index=0): """ return self.simulation.sampler_states[index].positions + def get_nb_on_ligand(self, index=0): + ligand_atoms = list(self.config.systemloader.get_selection_ligand()) + integrator = integrators.LangevinIntegrator(temperature=self.config.parameters.integrator_params['temperature'], + timestep=self.config.parameters.integrator_params['timestep'], + collision_rate=self.config.parameters.integrator_params[ + 'collision_rate'], + constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) + context = mm.Context(self.system_copy, integrator) + context.setPositions(self.get_coordinates(index)) + context.setVelocities(self.get_velocities(index)) + state = context.getState(getForces=True).getForces(asNumpy=True)[ligand_atoms] + return state + def get_coordinates(self, index=0): """ From 0e6ae107bb785cf49401c3f6ea7b9b48cf169fd6 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 18 May 2020 09:50:28 -0500 Subject: [PATCH 075/271] updated examples --- rlmm/environment/openmmWrapper.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 750abae..9c350aa 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -12,7 +12,7 @@ from openmmtools.states import ThermodynamicState, SamplerState from simtk import unit from simtk.openmm import app - +from glob import glob from rlmm.utils.config import Config from rlmm.utils.loggers import make_message_writer @@ -119,7 +119,8 @@ def __init__(self, config_: Config, old_sampler_state=None): sequence_move = SequenceMove([ langevin_move]) self.simulation = multistate.MultiStateSampler(mcmc_moves=sequence_move, number_of_iterations=np.inf) - storage_path = self.config.tempdir + 'multistate.nc' + files = glob(self.config.tempdir +'multistate_*.nc') + storage_path = self.config.tempdir + 'multistate_{}.nc'.format(len(files)) self.reporter = multistate.MultiStateReporter(storage_path, checkpoint_interval=1) self.simulation.create(thermodynamic_states=self.thermodynamic_states,sampler_states = [SamplerState(self.config.systemloader.get_positions()) for i in range(self.config.n_replicas)], storage = self.reporter) From 6467fba9615386c79fcf921bf881da8972bd2e85 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 18 May 2020 10:45:18 -0500 Subject: [PATCH 076/271] updated examples --- rlmm/environment/openmmEnv.py | 2 +- rlmm/environment/openmmWrapper.py | 7 ++++--- rlmm/environment/systemloader.py | 1 + 3 files changed, 6 insertions(+), 4 deletions(-) diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index c6af0f6..c96669f 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -166,7 +166,7 @@ def reset(self): pbar = tqdm(range(steps), desc="running {} steps per sample".format(self.sim_steps )) for i in pbar: self.openmm_simulation.run(self.sim_steps) # 2777 - values.append(self.openmm_simulation.get_nb_on_ligand()) + # values.append(self.openmm_simulation.get_nb_on_ligand()) if i % ms == 0: self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 9c350aa..e4fca1f 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -130,7 +130,7 @@ def __init__(self, config_: Config, old_sampler_state=None): for replica in range(self.config.n_replicas): new_vels = self.simulation.sampler_states[replica].velocities for i in prot_atoms: - new_vels[i] = past_sampler_state_velocities[i] + new_vels[i] = past_sampler_state_velocities[replica][i] self.simulation.sampler_states[replica]._set_velocities(new_vels, False) def run(self, steps): @@ -151,7 +151,7 @@ def get_velocities(self, index=0): :return: """ - return self.simulation.sampler_states[index].positions + return self.simulation.sampler_states[index].velocities def get_nb_on_ligand(self, index=0): ligand_atoms = list(self.config.systemloader.get_selection_ligand()) @@ -398,7 +398,8 @@ def __init__(self, config_: Config, old_sampler_state=None): self.thermodynamic_state = ThermodynamicState(system=system, temperature=self.config.parameters.integrator_params[ - 'temperature']) + 'temperature'], + pressure=1.0 * unit.atmosphere if self.config.systemloader.explicit else None) self.sampler_state = SamplerState(positions=self.config.systemloader.get_positions(), box_vectors=self.config.systemloader.boxvec) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 37d624c..f296433 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -78,6 +78,7 @@ def __init__(self, config_: Config): with self.logger("__init__") as logger: super().__init__(config_) self.boxvec = None + self.explicit = self.config.explicit self.system = None ofs = oechem.oemolistream(self.config.ligand_file_name) oemol = oechem.OEMol() From 3d329887aa7d2e15c0e645caaffa4c2f3127ef04 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 18 May 2020 13:23:25 -0500 Subject: [PATCH 077/271] updated examples --- rlmm/environment/openmmWrapper.py | 3 +-- rlmm/environment/systemloader.py | 2 +- rlmm/rl/Expert.py | 2 ++ 3 files changed, 4 insertions(+), 3 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index e4fca1f..afe4f7d 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -472,7 +472,7 @@ def get_pdb(self, file_name=None): output = open(file_name, 'w') app.PDBFile.writeFile(self.topology, - self.sampler.sampler_state.positions, + self.get_coordinates(), file=output) if file_name is None: return output.getvalue() @@ -687,7 +687,6 @@ def __init__(self, config_: Config, ln=None, prior_sim=None): self.simulation.minimizeEnergy(self.config.parameters.minMaxIters) protein_index = set(self.config.systemloader.get_selection_protein()) - system.getMolecules() if prior_sim_vel is not None: self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) cur_vel = self.simulation.context.getState(getVelocities=True).getVelocities(asNumpy=True) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index f296433..94710fb 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -127,7 +127,7 @@ def __setup_system_ex(self, oemol : oechem.OEMolBase = None, lig_mol =None): self.system = openmm_system_generator.create_system(modeller.topology) self.system.setDefaultPeriodicBoxVectors(*modeller.getTopology().getPeriodicBoxVectors()) self.boxvec = modeller.getTopology().getPeriodicBoxVectors() - self.topology, self.positions = modeller.topology, modeller.positions + self.topology, self.positions = modeller.getTopology(), modeller.positions with open("{}".format(self.config.pdb_file_name), 'w') as f: app.PDBFile.writeFile(self.topology, self.positions, file=f) print("wrote ","{}".format(self.config.pdb_file_name)) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 782fffb..ebc4c05 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -216,6 +216,8 @@ def choose_action(self, pdb_string): ifs.close() if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): logger.failure("could not split complex. exiting", exit_all=True) + else: + print(len(list(lig.GetAtoms())), len(list(prot.GetAtoms())), len(list(wat.GetAtoms())), len(list(other.GetAtoms()))) original_smiles, oeclean_smiles = self.env.action.get_new_action_set(aligner=lig) data = self.getscores(original_smiles, oeclean_smiles, prot, lig, num_returns=self.num_returns, From 296de34193527f31b93b0942994f2273e13f5299 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 18 May 2020 18:21:02 -0500 Subject: [PATCH 078/271] updated examples --- rlmm/environment/openmmWrapper.py | 53 +++++++++++++++++++------------ rlmm/environment/systemloader.py | 1 - rlmm/rl/Expert.py | 3 +- 3 files changed, 34 insertions(+), 23 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index afe4f7d..929fee0 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -1,7 +1,8 @@ import copy import math from io import StringIO - +import mdtraj.utils as mdtrajutils +import mdtraj as md import numpy as np import simtk.openmm as mm from openmmtools import cache @@ -75,25 +76,22 @@ def __init__(self, config_: Config, old_sampler_state=None): system = self.config.systemloader.system past_sampler_state_velocities = [old_sampler_state.get_velocities(i) for i in range(self.config.n_replicas)] prot_atoms = list(self.config.systemloader.get_selection_protein()) - self.system = system - self.system_copy = copy.deepcopy(system) - force_keep = None - for force_idnum, force in enumerate(self.system_copy.getForces()): - if force.__class__.__name__ in ['NonbondedForce']: - force.setForceGroup(1) - force_keep = copy.deepcopy(force) - assert(force_keep is not None) - for idx in reversed(range(len(self.system_copy.getForces()))): - self.system_copy.removeForce(idx) - self.system_copy.addForce(force_keep) - + # self.system_copy = copy.deepcopy(system) + # force_keep = None + # for force_idnum, force in enumerate(self.system_copy.getForces()): + # if force.__class__.__name__ in ['NonbondedForce']: + # force.setForceGroup(1) + # force_keep = copy.deepcopy(force) + # assert(force_keep is not None) + # for idx in reversed(range(len(self.system_copy.getForces()))): + # self.system_copy.removeForce(idx) + # self.system_copy.addForce(force_keep) - self.topology = self.config.systemloader.get_topology() temperatures = [self.config.parameters.integrator_params['temperature']] + [self.config.T_min + (self.config.T_max - self.config.T_min) * (math.exp(float(i) / float((self.config.n_replicas-1) - 1)) - 1.0) / (math.e - 1.0) for i in range(self.config.n_replicas - 1)] logger.log("Running with replica temperatures", temperatures) - self.thermodynamic_states = [ThermodynamicState(system=self.system, temperature=T) for T in temperatures] + self.thermodynamic_states = [ThermodynamicState(system=self.system, temperature=T, pressure=1.0 * unit.atmosphere if self.config.systemloader.explicit else None) for T in temperatures] atoms = list(set(self.config.systemloader.get_selection_ligand())) subset_move = MCDisplacementMove(atom_subset=atoms, @@ -118,11 +116,11 @@ def __init__(self, config_: Config, old_sampler_state=None): else: sequence_move = SequenceMove([ langevin_move]) - self.simulation = multistate.MultiStateSampler(mcmc_moves=sequence_move, number_of_iterations=np.inf) + self.simulation = multistate.MultiStateSampler(mcmc_moves=sequence_move, number_of_iterations=1) files = glob(self.config.tempdir +'multistate_*.nc') storage_path = self.config.tempdir + 'multistate_{}.nc'.format(len(files)) self.reporter = multistate.MultiStateReporter(storage_path, checkpoint_interval=1) - self.simulation.create(thermodynamic_states=self.thermodynamic_states,sampler_states = [SamplerState(self.config.systemloader.get_positions()) for i in range(self.config.n_replicas)], storage = self.reporter) + self.simulation.create(thermodynamic_states=self.thermodynamic_states,sampler_states = [SamplerState(self.config.systemloader.get_positions(), box_vectors=self.config.systemloader.boxvec) for i in range(self.config.n_replicas)], storage = self.reporter) self.simulation.minimize(max_iterations=self.config.parameters.minMaxIters) @@ -151,7 +149,7 @@ def get_velocities(self, index=0): :return: """ - return self.simulation.sampler_states[index].velocities + return None def get_nb_on_ligand(self, index=0): ligand_atoms = list(self.config.systemloader.get_selection_ligand()) @@ -459,20 +457,33 @@ def get_coordinates(self): :return: """ - return self.sampler.sampler_state.positions + trajectory_positions = np.array(self.sampler.sampler_state.positions) + trajectory_positions = trajectory_positions.reshape((1,trajectory_positions.shape[0], trajectory_positions.shape[1])) + a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(*self.sampler.sampler_state.box_vectors) + trajectory_box_lengths = [[a, b, c]] + trajectory_box_angles = [[alpha, beta, gamma]] + + traj = md.Trajectory(trajectory_positions, md.Topology.from_openmm(self.topology), unitcell_lengths=trajectory_box_lengths, unitcell_angles=trajectory_box_angles) + traj.image_molecules(inplace=True) + # idx = traj.topology.select("protein or (resn UNK or resn UNL)") + coords = traj.xyz.reshape((traj.n_atoms , 3)) + + return coords + def get_pdb(self, file_name=None): """ :return: """ + import tempfile if file_name is None: output = StringIO() else: output = open(file_name, 'w') - + coords = self.get_coordinates() app.PDBFile.writeFile(self.topology, - self.get_coordinates(), + coords, file=output) if file_name is None: return output.getvalue() diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 94710fb..d1a7db0 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -123,7 +123,6 @@ def __setup_system_ex(self, oemol : oechem.OEMolBase = None, lig_mol =None): self.topology, self.positions = self.pdb.topology, self.pdb.positions modeller = app.Modeller(self.topology, self.positions) modeller.addSolvent(openmm_system_generator.forcefield, padding=1.0 * unit.nanometers) - # modeller. self.system = openmm_system_generator.create_system(modeller.topology) self.system.setDefaultPeriodicBoxVectors(*modeller.getTopology().getPeriodicBoxVectors()) self.boxvec = modeller.getTopology().getPeriodicBoxVectors() diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index ebc4c05..9934f33 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -214,11 +214,12 @@ def choose_action(self, pdb_string): ifs = oechem.oemolistream("{}/test.pdb".format(dirname)) oechem.OEReadMolecule(ifs, pdb) ifs.close() + logger.log("wrote out complex") if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): logger.failure("could not split complex. exiting", exit_all=True) else: print(len(list(lig.GetAtoms())), len(list(prot.GetAtoms())), len(list(wat.GetAtoms())), len(list(other.GetAtoms()))) - + logger.log("split cmplexl") original_smiles, oeclean_smiles = self.env.action.get_new_action_set(aligner=lig) data = self.getscores(original_smiles, oeclean_smiles, prot, lig, num_returns=self.num_returns, return_docked_pose=self.return_docked_pose) From 4a6bbe3473c442a7761c76448ea1d62bb7a83b71 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 18 May 2020 19:09:14 -0500 Subject: [PATCH 079/271] updated examples --- rlmm/environment/actions.py | 65 ++++++++++++++++++++- rlmm/environment/systemloader.py | 99 +++++++++++++++++++++++++------- 2 files changed, 140 insertions(+), 24 deletions(-) diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index bea6ec1..7a03109 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -3,7 +3,7 @@ import numpy as np from gym import spaces from itertools import combinations -from openeye import oechem, oeshape, oeomega, oemolprop, oemedchem +from openeye import oechem, oeshape, oeomega, oemolprop, oemedchem, oequacpac from rdkit import Chem from rlmm.environment import molecules @@ -120,11 +120,68 @@ def update_reference_mol(self, oemol): def get_reference_mol(self): return oechem.OEMol(self.refmol) + def from_oemol(self, from_oemol): + tautomer_options = oequacpac.OETautomerOptions() + tautomer_options.SetMaxTautomersGenerated(4096) + tautomer_options.SetMaxTautomersToReturn(16) + tautomer_options.SetCarbonHybridization(True) + tautomer_options.SetMaxZoneSize(50) + tautomer_options.SetApplyWarts(True) + + pKa_norm = True + + omegaOpts = oeomega.OEOmegaOptions(oeomega.OEOmegaSampling_Pose) + omegaOpts.SetStrictAtomTypes(False) + omegaOpts.SetSampleHydrogens(True) + omegaOpts.SetMaxSearchTime(30) + omegaOpts.SetFixDeleteH(True) + omega = oeomega.OEOmega(omegaOpts) + + options = oeshape.OEROCSOptions() + overlayoptions = oeshape.OEOverlayOptions() + overlayoptions.SetOverlapFunc( + oeshape.OEOverlapFunc(oeshape.OEAnalyticShapeFunc(), oeshape.OEAnalyticColorFunc())) + options.SetOverlayOptions(overlayoptions) + options.SetNumBestHits(10) + options.SetConfsPerHit(1) + options.SetMaxHits(10000) + rocs = oeshape.OEROCS(options) + + for enantiomer in oequacpac.OEGetReasonableTautomers(fitmol, tautomer_options, pKa_norm): + enantiomer = oechem.OEMol(enantiomer) + ret_code = omega.Build(enantiomer) + if ret_code != oeomega.OEOmegaReturnCode_Success: + pass + else: + rocs.AddMolecule(oechem.OEMol(enantiomer)) + + for res in rocs.Overlay(self.refmol): + outmol = oechem.OEMol(res.GetOverlayConf()) + good_mol = oechem.OEMol(outmol) + oechem.OEAddExplicitHydrogens(good_mol) + oechem.OEClearSDData(good_mol) + oeshape.OEDeleteCompressedColorAtoms(good_mol) + oeshape.OEClearCachedSelfColor(good_mol) + oeshape.OEClearCachedSelfShape(good_mol) + oeshape.OERemoveColorAtoms(good_mol) + return good_mol + + return None + def __call__(self, new_smile): fitfs = oechem.oemolistream() fitfs.SetFormat(oechem.OEFormat_SMI) fitfs.openstring(new_smile) + tautomer_options = oequacpac.OETautomerOptions() + tautomer_options.SetMaxTautomersGenerated(4096) + tautomer_options.SetMaxTautomersToReturn(16) + tautomer_options.SetCarbonHybridization(True) + tautomer_options.SetMaxZoneSize(50) + tautomer_options.SetApplyWarts(True) + + pKa_norm = True + omegaOpts = oeomega.OEOmegaOptions(oeomega.OEOmegaSampling_Pose) omegaOpts.SetStrictAtomTypes(False) omegaOpts.SetSampleHydrogens(True) @@ -143,7 +200,7 @@ def __call__(self, new_smile): rocs = oeshape.OEROCS(options) for fitmol in fitfs.GetOEMols(): - for enantiomer in oeomega.OEFlipper(fitmol.GetActive(), 5, True): + for enantiomer in oequacpac.OEGetReasonableTautomers(fitmol, tautomer_options, pKa_norm): enantiomer = oechem.OEMol(enantiomer) ret_code = omega.Build(enantiomer) if ret_code != oeomega.OEOmegaReturnCode_Success: @@ -207,6 +264,7 @@ def __init__(self, config): self.config = config self.logger = make_message_writer(self.config.verbose, self.__class__.__name__) with self.logger("__init__") as logger: + self.mol_aligner_conformers = RocsMolAligner(reference_mol=None) pass def setup(self, starting_ligand_file): @@ -220,15 +278,18 @@ def get_new_action_set(self, aligner=None): if aligner is not None: self.set_mole_aligner(aligner) mols = self.fastrocs_query(self.mol_aligner, self.config.space_size, self.config.host) + mols = [self.mol_aligner_conformers(self.mol_aligner_conformers.from_oemol(mol)) for mol in mols] smiles = [oechem.OEMolToSmiles(mol) for mol in mols] return mols, smiles def apply_action(self, mol, action=None): self.mol_aligner = oechem.OEMol(mol) + self.mol_aligner_conformers.update_reference_mol(oechem.OEMol(mol)) def set_mole_aligner(self, oemol): self.mol_aligner = oechem.OEMol(oemol) + self.mol_aligner_conformers.update_reference_mol(oechem.OEMol(oemol)) def get_aligned_action(self, oemol: oechem.OEMolBase, oe_smiles: str): return oemol, oechem.OEMol(oemol), oe_smiles, oe_smiles diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index d1a7db0..3c5c93f 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -5,7 +5,7 @@ from abc import ABC, abstractmethod from contextlib import contextmanager from simtk import unit -from openeye import oechem, oequacpac +from openeye import oechem, oequacpac, oedocking, oespruce from openforcefield.topology import Molecule from pdbfixer import PDBFixer from pymol import cmd, stored @@ -55,6 +55,74 @@ def get_system(self, **params): """ pass +def read_pdb_file(pdb_file): + print(f'Reading receptor from {pdb_file}...') + + from openeye import oechem + ifs = oechem.oemolistream() + ifs.SetFlavor(oechem.OEFormat_PDB, oechem.OEIFlavor_PDB_Default | oechem.OEIFlavor_PDB_DATA | oechem.OEIFlavor_PDB_ALTLOC) # noqa + + if not ifs.open(pdb_file): + oechem.OEThrow.Fatal("Unable to open %s for reading." % pdb_file) + + mol = oechem.OEGraphMol() + if not oechem.OEReadMolecule(ifs, mol): + oechem.OEThrow.Fatal("Unable to read molecule from %s." % pdb_file) + ifs.close() + + return (mol) + +def prepare_receptor(complex_pdb_filename, outdir): + pdbfile_lines = [ line for line in open(complex_pdb_filename, 'r') if 'UNK' not in line ] + pdbfile_contents = ''.join(pdbfile_lines) + + # Read the receptor and identify design units + with tempfile.NamedTemporaryFile(delete=False, mode='wt', suffix='.pdb') as pdbfile: + pdbfile.write(pdbfile_contents) + pdbfile.close() + complex = read_pdb_file(pdbfile.name) + + print('Identifying design units...') + design_units = list(oespruce.OEMakeDesignUnits(complex)) + if len(design_units) == 1: + design_unit = design_units[0] + elif len(design_units) > 1: + print('More than one design unit found---using first one') + design_unit = design_units[0] + elif len(design_units) == 0: + raise Exception('No design units found') + + # Prepare the receptor + print('Preparing receptor...') + from openeye import oedocking + protein = oechem.OEGraphMol() + design_unit.GetProtein(protein) + ligand = oechem.OEGraphMol() + design_unit.GetLigand(ligand) + + + with oechem.oemolostream(f'{outdir}-protein.pdb') as ofs: + oechem.OEWriteMolecule(ofs, protein) + with oechem.oemolostream(f'{outdir}-ligand.mol2') as ofs: + oechem.OEWriteMolecule(ofs, ligand) + with oechem.oemolostream(f'{outdir}-ligand.pdb') as ofs: + oechem.OEWriteMolecule(ofs, ligand) + with oechem.oemolostream(f'{outdir}-ligand.sdf') as ofs: + oechem.OEWriteMolecule(ofs, ligand) + + # Filter out UNK from PDB files (which have covalent adducts) + pdbfile_lines = [ line for line in open(f'{outdir}-protein.pdb', 'r') if 'UNK' not in line ] + with open(f'{outdir}-protein.pdb', 'wt') as outfile: + outfile.write(''.join(pdbfile_lines)) + + # Adjust protonation state of CYS145 to generate thiolate form + print('Re-optimizing hydrogen positions...') + opts = oechem.OEPlaceHydrogensOptions() + describe = oechem.OEPlaceHydrogensDetails() + success = oechem.OEPlaceHydrogens(protein, describe, opts) + if success: + oechem.OEUpdateDesignUnit(design_unit, protein, oechem.OEDesignUnitComponents_Protein) + return True class PDBLigandSystemBuilder(AbstractSystemLoader): class Config(Config): @@ -85,34 +153,20 @@ def __init__(self, config_: Config): oechem.OEReadMolecule(ofs, oemol) ofs.close() self.inital_ligand_smiles = oechem.OEMolToSmiles(oemol) + + prepare_receptor(self.config.pdb_file_name, self.config.tempdir+"/cleaned") + exit() self.mol = Molecule.from_openeye(oemol, allow_undefined_stereo=True) - fixer = PDBFixer(self.config.pdb_file_name) - fixer.removeHeterogens(keepWater=False) - fixer.findMissingResidues() - fixer.findNonstandardResidues() - fixer.replaceNonstandardResidues() - fixer.findMissingAtoms() - fixer.addMissingAtoms() - fixer.addMissingHydrogens(7.0) - - self.config.pdb_file_name = self.config.tempdir + "inital_fixed.pdb" - with open(self.config.pdb_file_name, 'w') as f: - app.PDBFile.writeFile(fixer.topology, fixer.positions, f) - cmd.reinitialize() - cmd.load(self.config.pdb_file_name) - cmd.load(self.config.ligand_file_name, "UNL") - cmd.alter("UNL", "resn='UNL'") - cmd.save("{}".format(self.config.pdb_file_name)) + #self.config.pdb_file_name = def get_mobile(self): return len(self.pdb.positions) def __setup_system_ex(self, oemol : oechem.OEMolBase = None, lig_mol =None): with self.logger("__setup_system_ex") as logger: - amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml', - 'amber/tip3p_HFE_multivalent.xml'] - small_molecule_forcefield = 'gaff-2.11' + amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml'] + small_molecule_forcefield = 'openff-1.1.0' openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, forcefield_kwargs=self.params, nonperiodic_forcefield_kwargs=self.params, @@ -122,7 +176,8 @@ def __setup_system_ex(self, oemol : oechem.OEMolBase = None, lig_mol =None): self.topology, self.positions = self.pdb.topology, self.pdb.positions modeller = app.Modeller(self.topology, self.positions) - modeller.addSolvent(openmm_system_generator.forcefield, padding=1.0 * unit.nanometers) + modeller.addSolvent(openmm_system_generator.forcefield, model='tip3p', ionicStrength= 100 * unit.millimolar , padding=1.0 * unit.nanometers) + self.system = openmm_system_generator.create_system(modeller.topology) self.system.setDefaultPeriodicBoxVectors(*modeller.getTopology().getPeriodicBoxVectors()) self.boxvec = modeller.getTopology().getPeriodicBoxVectors() From e7c556ed08d84cb0728bd32d79a44c18f675ce7c Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 18 May 2020 19:11:20 -0500 Subject: [PATCH 080/271] updated examples --- rlmm/environment/systemloader.py | 22 +++++++++++++++++++--- 1 file changed, 19 insertions(+), 3 deletions(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 3c5c93f..854cc02 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -154,10 +154,26 @@ def __init__(self, config_: Config): ofs.close() self.inital_ligand_smiles = oechem.OEMolToSmiles(oemol) - prepare_receptor(self.config.pdb_file_name, self.config.tempdir+"/cleaned") - exit() + # prepare_receptor(self.config.pdb_file_name, self.config.tempdir+"/cleaned") + # exit() self.mol = Molecule.from_openeye(oemol, allow_undefined_stereo=True) - + fixer = PDBFixer(self.config.pdb_file_name) + fixer.removeHeterogens(keepWater=False) + fixer.findMissingResidues() + fixer.findNonstandardResidues() + fixer.replaceNonstandardResidues() + fixer.findMissingAtoms() + fixer.addMissingAtoms() + fixer.addMissingHydrogens(7.0) + + self.config.pdb_file_name = self.config.tempdir + "inital_fixed.pdb" + with open(self.config.pdb_file_name, 'w') as f: + app.PDBFile.writeFile(fixer.topology, fixer.positions, f) + cmd.reinitialize() + cmd.load(self.config.pdb_file_name) + cmd.load(self.config.ligand_file_name, "UNL") + cmd.alter("UNL", "resn='UNL'") + cmd.save("{}".format(self.config.pdb_file_name)) #self.config.pdb_file_name = def get_mobile(self): From f6b3820868b6f0b11ae650c4e072e40aad851efd Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 18 May 2020 19:13:26 -0500 Subject: [PATCH 081/271] updated examples --- rlmm/environment/actions.py | 2 +- rlmm/environment/openmmWrapper.py | 40 +++++++++++++++---------------- 2 files changed, 21 insertions(+), 21 deletions(-) diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index 7a03109..f3198e0 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -315,7 +315,7 @@ def fastrocs_query(self, qmol, numHits, host): first = False while True: try: - current, total = s.QueryStatus(idx, numHits, 'oeb', 'oeb', dargs) + current, total = s.QueryStatus(idx, True) except Fault as e: logger.error((str(e))) return 1 diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 929fee0..8e43f4d 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -124,12 +124,12 @@ def __init__(self, config_: Config, old_sampler_state=None): self.simulation.minimize(max_iterations=self.config.parameters.minMaxIters) - if prot_atoms is not None: - for replica in range(self.config.n_replicas): - new_vels = self.simulation.sampler_states[replica].velocities - for i in prot_atoms: - new_vels[i] = past_sampler_state_velocities[replica][i] - self.simulation.sampler_states[replica]._set_velocities(new_vels, False) + # if prot_atoms is not None: + # for replica in range(self.config.n_replicas): + # new_vels = self.simulation.sampler_states[replica].velocities + # for i in prot_atoms: + # new_vels[i] = past_sampler_state_velocities[replica][i] + # self.simulation.sampler_states[replica]._set_velocities(new_vels, False) def run(self, steps): """ @@ -432,12 +432,12 @@ def __init__(self, config_: Config, old_sampler_state=None): self.get_pdb('test2af.pdb') # exit() - if prot_atoms is not None: - new_vels = self.sampler.sampler_state.velocities - for i in prot_atoms: - new_vels[i] = past_sampler_state_velocities[i] - self.sampler.sampler_state._set_velocities(new_vels, False) - self.sampler_state._set_velocities(new_vels, False) + # if prot_atoms is not None: + # new_vels = self.sampler.sampler_state.velocities + # for i in prot_atoms: + # new_vels[i] = past_sampler_state_velocities[i] + # self.sampler.sampler_state._set_velocities(new_vels, False) + # self.sampler_state._set_velocities(new_vels, False) def run(self, steps): """ @@ -698,14 +698,14 @@ def __init__(self, config_: Config, ln=None, prior_sim=None): self.simulation.minimizeEnergy(self.config.parameters.minMaxIters) protein_index = set(self.config.systemloader.get_selection_protein()) - if prior_sim_vel is not None: - self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) - cur_vel = self.simulation.context.getState(getVelocities=True).getVelocities(asNumpy=True) - for i in protein_index: - cur_vel[i] = prior_sim_vel[i] - self.simulation.context.setVelocities(cur_vel) - else: - self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) + # if prior_sim_vel is not None: + # self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) + # cur_vel = self.simulation.context.getState(getVelocities=True).getVelocities(asNumpy=True) + # for i in protein_index: + # cur_vel[i] = prior_sim_vel[i] + # self.simulation.context.setVelocities(cur_vel) + # else: + self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) def translate(self, x, y, z, ligand_only=None, minimize=True): """ From 75e769aea63c1b2bfdb035b1886aadad2c46dd36 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 18 May 2020 19:14:57 -0500 Subject: [PATCH 082/271] updated examples --- rlmm/environment/openmmWrapper.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 8e43f4d..322f85d 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -91,7 +91,7 @@ def __init__(self, config_: Config, old_sampler_state=None): temperatures = [self.config.parameters.integrator_params['temperature']] + [self.config.T_min + (self.config.T_max - self.config.T_min) * (math.exp(float(i) / float((self.config.n_replicas-1) - 1)) - 1.0) / (math.e - 1.0) for i in range(self.config.n_replicas - 1)] logger.log("Running with replica temperatures", temperatures) - self.thermodynamic_states = [ThermodynamicState(system=self.system, temperature=T, pressure=1.0 * unit.atmosphere if self.config.systemloader.explicit else None) for T in temperatures] + self.thermodynamic_states = [ThermodynamicState(system=system, temperature=T, pressure=1.0 * unit.atmosphere if self.config.systemloader.explicit else None) for T in temperatures] atoms = list(set(self.config.systemloader.get_selection_ligand())) subset_move = MCDisplacementMove(atom_subset=atoms, From 18ef2a4ce78669d8a06cab798b3dafca6af19042 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 18 May 2020 19:43:38 -0500 Subject: [PATCH 083/271] updated examples --- rlmm/environment/actions.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index f3198e0..f397530 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -147,7 +147,7 @@ def from_oemol(self, from_oemol): options.SetMaxHits(10000) rocs = oeshape.OEROCS(options) - for enantiomer in oequacpac.OEGetReasonableTautomers(fitmol, tautomer_options, pKa_norm): + for enantiomer in oequacpac.OEGetReasonableTautomers(from_oemol, tautomer_options, pKa_norm): enantiomer = oechem.OEMol(enantiomer) ret_code = omega.Build(enantiomer) if ret_code != oeomega.OEOmegaReturnCode_Success: From 3073469313f29fd4aeb0589dee2d12a44e2d43b7 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 18 May 2020 20:32:10 -0500 Subject: [PATCH 084/271] updated examples --- rlmm/environment/actions.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index f397530..3530710 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -278,7 +278,7 @@ def get_new_action_set(self, aligner=None): if aligner is not None: self.set_mole_aligner(aligner) mols = self.fastrocs_query(self.mol_aligner, self.config.space_size, self.config.host) - mols = [self.mol_aligner_conformers(self.mol_aligner_conformers.from_oemol(mol)) for mol in mols] + mols = [self.mol_aligner_conformers.from_oemol(mol) for mol in mols] smiles = [oechem.OEMolToSmiles(mol) for mol in mols] return mols, smiles From 7f287ba24b27e2af2e6a4ed8409818a62a019493 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Tue, 19 May 2020 18:46:06 -0500 Subject: [PATCH 085/271] updated examples --- examples/example1.py | 22 ++-- examples/example1_config.yaml | 52 ++++---- rlmm/environment/actions.py | 204 ++++++++++++++++-------------- rlmm/environment/obsmethods.py | 4 +- rlmm/environment/openmmEnv.py | 50 ++++++-- rlmm/environment/openmmWrapper.py | 199 ++++++++++++++--------------- rlmm/environment/systemloader.py | 197 ++++++++--------------------- rlmm/rl/Expert.py | 109 +++++++++++----- 8 files changed, 420 insertions(+), 417 deletions(-) diff --git a/examples/example1.py b/examples/example1.py index 7022dac..d4da131 100644 --- a/examples/example1.py +++ b/examples/example1.py @@ -1,10 +1,13 @@ +import os +import pickle +import shutil from datetime import datetime + from rlmm.environment.openmmEnv import OpenMMEnv +from rlmm.rl.Expert import ExpertPolicy from rlmm.utils.config import Config -from rlmm.rl.Expert import ExpertPolicy, RandomPolicy -import pickle -import os -import shutil + + def setup_temp_files(config): try: os.mkdir(config.configs['tempdir']) @@ -13,7 +16,8 @@ def setup_temp_files(config): if config.configs['tempdir'][-1] != '/': config.configs['tempdir'] = config.configs['tempdir'] + "/" if not config.configs['overwrite_static']: - config.configs['tempdir'] = config.configs['tempdir'] + "{}/".format( datetime.now().strftime("rlmm_%d_%m_%YT%H%M%S")) + config.configs['tempdir'] = config.configs['tempdir'] + "{}/".format( + datetime.now().strftime("rlmm_%d_%m_%YT%H%M%S")) try: os.mkdir(config.configs['tempdir']) except FileExistsError: @@ -27,12 +31,13 @@ def setup_temp_files(config): print("Somehow the directory already exists... exiting") exit() - for k ,v in config.configs.items(): + for k, v in config.configs.items(): if k in ['actions', 'systemloader', 'openmmWrapper', 'obsmethods']: for k_, v_ in config.configs.items(): if k_ != k: v.update(k_, v_) + def test_load_test_system(): import logging import warnings @@ -48,14 +53,11 @@ def test_load_test_system(): setup_temp_files(config) shutil.copy('rlmm/tests/test_config.yaml', config.configs['tempdir'] + "config.yaml") env = OpenMMEnv(OpenMMEnv.Config(config.configs)) - policy = ExpertPolicy(env,num_returns=-1, sort='iscores', orig_pdb=config.configs['systemloader'].pdb_file_name) - - + policy = ExpertPolicy(env, num_returns=-1, sort='dscores', orig_pdb=config.configs['systemloader'].pdb_file_name) obs = env.reset() energies = [] for i in range(100): - ### MASTER RANK choice = policy.choose_action(obs) print("Action taken: ", choice[1]) diff --git a/examples/example1_config.yaml b/examples/example1_config.yaml index b35f04e..d72b494 100644 --- a/examples/example1_config.yaml +++ b/examples/example1_config.yaml @@ -1,53 +1,59 @@ env: - sim_steps: 1 # one sim step will be 2ps, number of simulations steps to take at a time - samples_per_step: 30 #so every ligand is simulated for 512ps number of sim_steps to take, should be at least 128 to correctly sample mmgbsa scores - movie_frames: 30 # number of snapshots to save per env step, ideally divides samples per step + sim_steps: 20 # one sim step will be 2ps, number of simulations steps to take at a time + samples_per_step: 25 #so every ligand is simulated for 512ps number of sim_steps to take, should be at least 128 to correctly sample mmgbsa scores + movie_frames: 25 # number of snapshots to save per env step, ideally divides samples per step verbose: True tempdir : 'runs/' overwrite_static : True - equilibrate : True + equilibrate : False systemloader: - module : PDBLigandSystemBuilder - pdb_file_name : 'rlmm/resources/adrp_apo.pdb' - ligand_file_name : 'rlmm/resources/adrp_ties.mol2' - - explicit : False + - explicit : True actions: - - module : MoleculePiecewiseGrow - - atoms : ['C', 'O', "N", 'F', 'S', 'H', 'Br', 'Cl'] - - allow_removal : True - - allowed_ring_sizes : [3,4,5,6,7,8] - - allow_no_modification : True - - allow_bonds_between_rings : False - - starting_smiles : Cc1c([nH]c2c1c(ncn2)NC(=O)[C@@H](C)SCc3[nH]c(=O)c4ccccc4n3)C + - module : FastRocsActionSpace + - host : "kontrol:8080" + - space_size : 50 + +#actions: +# - module : MoleculePiecewiseGrow +# - atoms : ['C', 'O', "N", 'F', 'S', 'H', 'Br', 'Cl'] +# - allow_removal : True +# - allowed_ring_sizes : [3,4,5,6,7,8] +# - allow_no_modification : False +# - allow_bonds_between_rings : False +# - starting_smiles : Cc1c([nH]c2c1c(ncn2)NC(=O)[C@@H](C)SCc3[nH]c(=O)c4ccccc4n3)C obsmethods: - module : PDBFile openmmWrapper: - - module : MCMCReplicaOpenMMSimulationWrapper - - n_steps : 100 + - module : MCMCOpenMMSimulationWrapper + - n_steps : 500 - hybrid : True - - displacement_sigma : 1 - - ligand_pertubation_samples : 10 + - displacement_sigma : 0.5 + - ligand_pertubation_samples : 1 - params : { 'minMaxIters' : 0, 'createSystem' : { - 'implicitSolvent': app.GBn2, -# 'nonbondedMethod': app.PME, - 'nonbondedMethod': app.CutoffNonPeriodic, +# 'implicitSolvent': app.GBn2, + 'nonbondedMethod': app.PME, + 'ewaldErrorTolerance' : 0.0005, +# 'nonbondedMethod': app.CutoffNonPeriodic, 'rigidWater' : True, - 'removeCMMotion' : True, - 'nonbondedCutoff': 1.5 * unit.nanometer, + 'removeCMMotion' : False, +# 'nonbondedCutoff': 1.0 * unit.nanometer, 'constraints': app.HBonds, }, 'integrator': mm.LangevinIntegrator, 'integrator_params': { 'temperature': 310.15 * unit.kelvin, 'collision_rate': 1.0 / unit.picoseconds, - 'timestep': 1.0 * unit.femtoseconds + 'timestep': 2.0 * unit.femtoseconds }, 'integrator_setConstraintTolerance': 0.00001, 'platform_config' : @@ -58,5 +64,5 @@ openmmWrapper: # 'UseBlockingSync' : 'false', # 'DeviceIndex' : "0" }, - 'platform': mm.Platform.getPlatformByName('OpenCL') + 'platform': mm.Platform.getPlatformByName('CUDA') } diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index 3530710..eb11372 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -113,6 +113,7 @@ def __init__(self, reference_mol=None): self.refmol = oechem.OEMol(reference_mol) else: self.refmol = None + self.logger = make_message_writer(False, self.__class__.__name__) def update_reference_mol(self, oemol): self.refmol = oechem.OEMol(oemol) @@ -121,104 +122,117 @@ def get_reference_mol(self): return oechem.OEMol(self.refmol) def from_oemol(self, from_oemol): - tautomer_options = oequacpac.OETautomerOptions() - tautomer_options.SetMaxTautomersGenerated(4096) - tautomer_options.SetMaxTautomersToReturn(16) - tautomer_options.SetCarbonHybridization(True) - tautomer_options.SetMaxZoneSize(50) - tautomer_options.SetApplyWarts(True) - - pKa_norm = True - - omegaOpts = oeomega.OEOmegaOptions(oeomega.OEOmegaSampling_Pose) - omegaOpts.SetStrictAtomTypes(False) - omegaOpts.SetSampleHydrogens(True) - omegaOpts.SetMaxSearchTime(30) - omegaOpts.SetFixDeleteH(True) - omega = oeomega.OEOmega(omegaOpts) - - options = oeshape.OEROCSOptions() - overlayoptions = oeshape.OEOverlayOptions() - overlayoptions.SetOverlapFunc( - oeshape.OEOverlapFunc(oeshape.OEAnalyticShapeFunc(), oeshape.OEAnalyticColorFunc())) - options.SetOverlayOptions(overlayoptions) - options.SetNumBestHits(10) - options.SetConfsPerHit(1) - options.SetMaxHits(10000) - rocs = oeshape.OEROCS(options) - - for enantiomer in oequacpac.OEGetReasonableTautomers(from_oemol, tautomer_options, pKa_norm): - enantiomer = oechem.OEMol(enantiomer) - ret_code = omega.Build(enantiomer) - if ret_code != oeomega.OEOmegaReturnCode_Success: - pass - else: - rocs.AddMolecule(oechem.OEMol(enantiomer)) - - for res in rocs.Overlay(self.refmol): - outmol = oechem.OEMol(res.GetOverlayConf()) - good_mol = oechem.OEMol(outmol) - oechem.OEAddExplicitHydrogens(good_mol) - oechem.OEClearSDData(good_mol) - oeshape.OEDeleteCompressedColorAtoms(good_mol) - oeshape.OEClearCachedSelfColor(good_mol) - oeshape.OEClearCachedSelfShape(good_mol) - oeshape.OERemoveColorAtoms(good_mol) - return good_mol + with self.logger("from_oemol") as logger: + tautomer_options = oequacpac.OETautomerOptions() + tautomer_options.SetMaxTautomersGenerated(4096) + tautomer_options.SetMaxTautomersToReturn(16) + tautomer_options.SetCarbonHybridization(True) + tautomer_options.SetMaxZoneSize(50) + tautomer_options.SetApplyWarts(True) + + pKa_norm = True + + omegaOpts = oeomega.OEOmegaOptions(oeomega.OEOmegaSampling_Pose) + omegaOpts.SetStrictAtomTypes(False) + omegaOpts.SetSampleHydrogens(True) + omegaOpts.SetMaxSearchTime(30) + omegaOpts.SetFixDeleteH(True) + omega = oeomega.OEOmega(omegaOpts) + + options = oeshape.OEROCSOptions() + overlayoptions = oeshape.OEOverlayOptions() + overlayoptions.SetOverlapFunc( + oeshape.OEOverlapFunc(oeshape.OEAnalyticShapeFunc(), oeshape.OEAnalyticColorFunc())) + options.SetOverlayOptions(overlayoptions) + options.SetNumBestHits(10) + options.SetConfsPerHit(1) + options.SetMaxHits(10000) + rocs = oeshape.OEROCS(options) + + for enantiomer in oeomega.OEFlipper(from_oemol, 6, False): + logger.log("got enantiomer") + for tautomer in oequacpac.OEGetReasonableTautomers(enantiomer, tautomer_options, pKa_norm): + logger.log("got tautomer") + + tautomer = oechem.OEMol(tautomer) + ret_code = omega.Build(tautomer) + if ret_code != oeomega.OEOmegaReturnCode_Success: + logger.error("got oemeg_failed", oeomega.OEGetOmegaError(ret_code)) + else: + rocs.AddMolecule(oechem.OEMol(tautomer)) + + for res in rocs.Overlay(self.refmol): + outmol = oechem.OEMol(res.GetOverlayConf()) + good_mol = oechem.OEMol(outmol) + oechem.OEAddExplicitHydrogens(good_mol) + oechem.OEClearSDData(good_mol) + oeshape.OEDeleteCompressedColorAtoms(good_mol) + oeshape.OEClearCachedSelfColor(good_mol) + oeshape.OEClearCachedSelfShape(good_mol) + oeshape.OERemoveColorAtoms(good_mol) + return good_mol + logger.error("Returning None.") return None def __call__(self, new_smile): - fitfs = oechem.oemolistream() - fitfs.SetFormat(oechem.OEFormat_SMI) - fitfs.openstring(new_smile) - - tautomer_options = oequacpac.OETautomerOptions() - tautomer_options.SetMaxTautomersGenerated(4096) - tautomer_options.SetMaxTautomersToReturn(16) - tautomer_options.SetCarbonHybridization(True) - tautomer_options.SetMaxZoneSize(50) - tautomer_options.SetApplyWarts(True) - - pKa_norm = True - - omegaOpts = oeomega.OEOmegaOptions(oeomega.OEOmegaSampling_Pose) - omegaOpts.SetStrictAtomTypes(False) - omegaOpts.SetSampleHydrogens(True) - omegaOpts.SetMaxSearchTime(30) - omegaOpts.SetFixDeleteH(True) - omega = oeomega.OEOmega(omegaOpts) - - options = oeshape.OEROCSOptions() - overlayoptions = oeshape.OEOverlayOptions() - overlayoptions.SetOverlapFunc( - oeshape.OEOverlapFunc(oeshape.OEAnalyticShapeFunc(), oeshape.OEAnalyticColorFunc())) - options.SetOverlayOptions(overlayoptions) - options.SetNumBestHits(10) - options.SetConfsPerHit(1) - options.SetMaxHits(10000) - rocs = oeshape.OEROCS(options) - - for fitmol in fitfs.GetOEMols(): - for enantiomer in oequacpac.OEGetReasonableTautomers(fitmol, tautomer_options, pKa_norm): - enantiomer = oechem.OEMol(enantiomer) - ret_code = omega.Build(enantiomer) - if ret_code != oeomega.OEOmegaReturnCode_Success: - pass - else: - rocs.AddMolecule(oechem.OEMol(enantiomer)) - - for res in rocs.Overlay(self.refmol): - outmol = oechem.OEMol(res.GetOverlayConf()) - good_mol = oechem.OEMol(outmol) - oechem.OEAddExplicitHydrogens(good_mol) - oechem.OEClearSDData(good_mol) - oeshape.OEDeleteCompressedColorAtoms(good_mol) - oeshape.OEClearCachedSelfColor(good_mol) - oeshape.OEClearCachedSelfShape(good_mol) - oeshape.OERemoveColorAtoms(good_mol) - return good_mol - + with self.logger("__call__") as logger: + fitfs = oechem.oemolistream() + fitfs.SetFormat(oechem.OEFormat_SMI) + fitfs.openstring(new_smile) + + tautomer_options = oequacpac.OETautomerOptions() + tautomer_options.SetMaxTautomersGenerated(4096) + tautomer_options.SetMaxTautomersToReturn(16) + tautomer_options.SetCarbonHybridization(True) + tautomer_options.SetMaxZoneSize(50) + tautomer_options.SetApplyWarts(True) + + pKa_norm = True + + omegaOpts = oeomega.OEOmegaOptions(oeomega.OEOmegaSampling_Pose) + omegaOpts.SetStrictAtomTypes(False) + omegaOpts.SetSampleHydrogens(True) + omegaOpts.SetMaxSearchTime(30) + omegaOpts.SetFixDeleteH(True) + omega = oeomega.OEOmega(omegaOpts) + + options = oeshape.OEROCSOptions() + overlayoptions = oeshape.OEOverlayOptions() + overlayoptions.SetOverlapFunc( + oeshape.OEOverlapFunc(oeshape.OEAnalyticShapeFunc(), oeshape.OEAnalyticColorFunc())) + options.SetOverlayOptions(overlayoptions) + options.SetNumBestHits(10) + options.SetConfsPerHit(1) + options.SetMaxHits(10000) + rocs = oeshape.OEROCS(options) + + for fitmol in fitfs.GetOEMols(): + logger.log("Getting mol from fitfs") + for enantiomer in oeomega.OEFlipper(fitmol, 6, False): + logger.log("got enantiomer") + for tautomer in oequacpac.OEGetReasonableTautomers(enantiomer, tautomer_options, pKa_norm): + logger.log("got tautomer") + + tautomer = oechem.OEMol(tautomer) + ret_code = omega.Build(tautomer) + if ret_code != oeomega.OEOmegaReturnCode_Success: + logger.error("got oemeg_failed", oeomega.OEGetOmegaError(ret_code)) + else: + rocs.AddMolecule(oechem.OEMol(tautomer)) + + for res in rocs.Overlay(self.refmol): + outmol = oechem.OEMol(res.GetOverlayConf()) + good_mol = oechem.OEMol(outmol) + oechem.OEAddExplicitHydrogens(good_mol) + oechem.OEClearSDData(good_mol) + oeshape.OEDeleteCompressedColorAtoms(good_mol) + oeshape.OEClearCachedSelfColor(good_mol) + oeshape.OEClearCachedSelfShape(good_mol) + oeshape.OERemoveColorAtoms(good_mol) + logger.log("Got a good mol") + return good_mol + logger.error("Returning None.") return None @@ -411,6 +425,8 @@ def set_mole_aligner(self, oemol): def get_aligned_action(self, original_smiles, oe_smiles): new_mol = self.aligner(oe_smiles) + if new_mol is None: + return None return new_mol, oechem.OEMol(new_mol), oe_smiles, original_smiles def get_gym_space(self): diff --git a/rlmm/environment/obsmethods.py b/rlmm/environment/obsmethods.py index f176d67..5617d8b 100644 --- a/rlmm/environment/obsmethods.py +++ b/rlmm/environment/obsmethods.py @@ -10,8 +10,6 @@ from rlmm.utils.config import Config - - class AbstractObsMethod(ABC): def __init__(self, obs_config: Config): @@ -35,6 +33,7 @@ def __call__(self, *args, **kwargs): """ pass + class PDBFile(AbstractObsMethod): class Config(Config): def __init__(self, config_dict): @@ -61,6 +60,7 @@ def __call__(self, simulation): """ return simulation.get_pdb() + class CoordinatePCA(AbstractObsMethod): class Config(Config): def __init__(self, config_dict): diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index c96669f..c0bbff5 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -1,16 +1,45 @@ -import random -from sys import stdout +import os +import pickle + import gym import numpy as np from gym import spaces from pymbar import timeseries from simtk import unit -from simtk.openmm import app -import sys + from rlmm.utils.config import Config from rlmm.utils.loggers import make_message_writer -import os -import pickle + + +# class Timestep(): +# self.positions = {} +# self..... = {} +# +# #Every worker produces an episodie data +# class EpisoideData: +# def __init__(self): +# self.data = {} +# +# def log_trajecotry(self, temperature, ): +# pass +# +# # +# class OpenMMEnvLogger: +# def __init__(self): +# self.data = {} +# +# +# def log_episode_data(self, ep :EpisoideData): +# pass +# +# def save_checkpoint(self): +# pass +# +# @staticmethod +# def load_from_checkpoint(): +# pass + + class OpenMMEnv(gym.Env): """Custom Environment that follows gym interface""" metadata = {'render.modes': ['human']} @@ -43,8 +72,8 @@ def __init__(self, config_: Config, ): self.data = {'mmgbsa': [], 'dscores': [0], 'pscores': [0], - 'iscores' : [0], - 'hscores' : [0], + 'iscores': [0], + 'hscores': [0], 'actions': [self.systemloader.inital_ligand_smiles] } @@ -120,6 +149,7 @@ def step(self, action, sim_steps=10): # enthalpies['lig'][i] = self.openmm_simulation.get_enthalpies(groups={3}) self.openmm_simulation.run(self.sim_steps) + if i % self.movie_sample == 0: self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 @@ -163,7 +193,7 @@ def reset(self): self.out_number += 1 values = [] - pbar = tqdm(range(steps), desc="running {} steps per sample".format(self.sim_steps )) + pbar = tqdm(range(steps), desc="running {} steps per sample".format(self.sim_steps)) for i in pbar: self.openmm_simulation.run(self.sim_steps) # 2777 # values.append(self.openmm_simulation.get_nb_on_ligand()) @@ -173,7 +203,7 @@ def reset(self): self.out_number += 1 pbar.close() with open('nb.pkl', 'wb') as f: - pickle.dump(values,f) + pickle.dump(values, f) return self.get_obs() def render(self, mode='human', close=False): diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 322f85d..a8347c5 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -1,19 +1,21 @@ import copy import math +from glob import glob from io import StringIO -import mdtraj.utils as mdtrajutils + import mdtraj as md +import mdtraj.utils as mdtrajutils import numpy as np import simtk.openmm as mm from openmmtools import cache from openmmtools import integrators -from openmmtools.mcmc import HMCMove, WeightedMove, MCMCSampler, LangevinSplittingDynamicsMove, SequenceMove, \ - MCDisplacementMove, MCRotationMove, GHMCMove, LangevinDynamicsMove from openmmtools import multistate +from openmmtools.mcmc import WeightedMove, MCMCSampler, LangevinSplittingDynamicsMove, SequenceMove, \ + MCDisplacementMove, MCRotationMove, GHMCMove, LangevinDynamicsMove from openmmtools.states import ThermodynamicState, SamplerState from simtk import unit from simtk.openmm import app -from glob import glob + from rlmm.utils.config import Config from rlmm.utils.loggers import make_message_writer @@ -36,6 +38,7 @@ def __init__(self, config_dict): exec('config_dict[k] = ' + str(v)) self.__dict__.update(config_dict) + class MCMCReplicaOpenMMSimulationWrapper: class Config(Config): def __init__(self, args): @@ -45,8 +48,8 @@ def __init__(self, args): self.verbose = None self.n_steps = None self.n_replicas = 4 - self.T_min = 200.0 * unit.kelvin - self.T_max = 400.0 * unit.kelvin + self.T_min = 275.0 * unit.kelvin + self.T_max = 370.0 * unit.kelvin self.parameters = SystemParams(args['params']) self.systemloader = None if args is not None: @@ -65,35 +68,28 @@ def __init__(self, config_: Config, old_sampler_state=None): self.config = config_ self.logger = make_message_writer(self.config.verbose, self.__class__.__name__) with self.logger("__init__") as logger: - + self.explicit = self.config.systemloader.explicit if self.config.systemloader.system is None: system = self.config.systemloader.get_system(self.config.parameters.createSystem) cache.global_context_cache.set_platform(self.config.parameters.platform, self.config.parameters.platform_config) cache.global_context_cache.time_to_live = 10 - prot_atoms = None else: system = self.config.systemloader.system - past_sampler_state_velocities = [old_sampler_state.get_velocities(i) for i in range(self.config.n_replicas)] - prot_atoms = list(self.config.systemloader.get_selection_protein()) - # self.system_copy = copy.deepcopy(system) - # force_keep = None - # for force_idnum, force in enumerate(self.system_copy.getForces()): - # if force.__class__.__name__ in ['NonbondedForce']: - # force.setForceGroup(1) - # force_keep = copy.deepcopy(force) - # assert(force_keep is not None) - # for idx in reversed(range(len(self.system_copy.getForces()))): - # self.system_copy.removeForce(idx) - # self.system_copy.addForce(force_keep) - - - - temperatures = [self.config.parameters.integrator_params['temperature']] + [self.config.T_min + (self.config.T_max - self.config.T_min) * (math.exp(float(i) / float((self.config.n_replicas-1) - 1)) - 1.0) / (math.e - 1.0) for i in range(self.config.n_replicas - 1)] + + self.topology = self.config.systemloader.topology + + temperatures = [self.config.parameters.integrator_params['temperature']] + [ + self.config.T_min + (self.config.T_max - self.config.T_min) * ( + math.exp(float(i) / float((self.config.n_replicas - 1) - 1)) - 1.0) / (math.e - 1.0) for i + in range(self.config.n_replicas - 1)] logger.log("Running with replica temperatures", temperatures) - self.thermodynamic_states = [ThermodynamicState(system=system, temperature=T, pressure=1.0 * unit.atmosphere if self.config.systemloader.explicit else None) for T in temperatures] + self.thermodynamic_states = [ThermodynamicState(system=system, temperature=T, + pressure=1.0 * unit.atmosphere if self.config.systemloader.explicit else None) + for T in temperatures] - atoms = list(set(self.config.systemloader.get_selection_ligand())) + atoms = md.Topology.from_openmm(self.topology).select("resn UNK or resn UNL") + logger.log("ligand atom positions", atoms) subset_move = MCDisplacementMove(atom_subset=atoms, displacement_sigma=self.config.displacement_sigma * unit.angstrom) subset_rot = MCRotationMove(atom_subset=atoms) @@ -105,32 +101,27 @@ def __init__(self, config_: Config, old_sampler_state=None): timestep=self.config.parameters.integrator_params['timestep'], n_steps=self.config.n_steps, collision_rate=self.config.parameters.integrator_params['collision_rate'], - reassign_velocities=True, + reassign_velocities=False, n_restart_attempts=6, constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) if self.config.hybrid: - langevin_move_weighted = WeightedMove([ (ghmc_move, 0.5), - (langevin_move, 0.5)]) + langevin_move_weighted = WeightedMove([(ghmc_move, 0.25), + (langevin_move, 0.75)]) sequence_move = SequenceMove([subset_move, subset_rot, langevin_move_weighted]) else: - sequence_move = SequenceMove([ langevin_move]) + sequence_move = SequenceMove([langevin_move]) - self.simulation = multistate.MultiStateSampler(mcmc_moves=sequence_move, number_of_iterations=1) - files = glob(self.config.tempdir +'multistate_*.nc') - storage_path = self.config.tempdir + 'multistate_{}.nc'.format(len(files)) + self.simulation = multistate.MultiStateSampler(mcmc_moves=sequence_move, number_of_iterations=np.inf) + files = glob(self.config.tempdir + 'multistate_*.nc') + storage_path = self.config.tempdir + 'multistate_{}.nc'.format(len(files)) self.reporter = multistate.MultiStateReporter(storage_path, checkpoint_interval=1) - self.simulation.create(thermodynamic_states=self.thermodynamic_states,sampler_states = [SamplerState(self.config.systemloader.get_positions(), box_vectors=self.config.systemloader.boxvec) for i in range(self.config.n_replicas)], storage = self.reporter) + self.simulation.create(thermodynamic_states=self.thermodynamic_states, sampler_states=[ + SamplerState(self.config.systemloader.get_positions(), box_vectors=self.config.systemloader.boxvec) for + i in range(self.config.n_replicas)], storage=self.reporter) self.simulation.minimize(max_iterations=self.config.parameters.minMaxIters) - # if prot_atoms is not None: - # for replica in range(self.config.n_replicas): - # new_vels = self.simulation.sampler_states[replica].velocities - # for i in prot_atoms: - # new_vels[i] = past_sampler_state_velocities[replica][i] - # self.simulation.sampler_states[replica]._set_velocities(new_vels, False) - def run(self, steps): """ @@ -151,25 +142,33 @@ def get_velocities(self, index=0): """ return None - def get_nb_on_ligand(self, index=0): - ligand_atoms = list(self.config.systemloader.get_selection_ligand()) - integrator = integrators.LangevinIntegrator(temperature=self.config.parameters.integrator_params['temperature'], - timestep=self.config.parameters.integrator_params['timestep'], - collision_rate=self.config.parameters.integrator_params[ - 'collision_rate'], - constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) - context = mm.Context(self.system_copy, integrator) - context.setPositions(self.get_coordinates(index)) - context.setVelocities(self.get_velocities(index)) - state = context.getState(getForces=True).getForces(asNumpy=True)[ligand_atoms] - return state - def get_coordinates(self, index=0): """ :return: """ - return self.simulation.sampler_states[index].positions + if self.explicit: + pos = self.simulation.sampler_states[index].positions + trajectory_positions = np.array(unit.Quantity(pos, pos[0].unit).value_in_unit(unit.angstrom)) + trajectory_positions = trajectory_positions.reshape( + (1, trajectory_positions.shape[0], trajectory_positions.shape[1])) + a, b, c = self.simulation.sampler_states[index].box_vectors + a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) + a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a, b, c) + trajectory_box_lengths = [[a, b, c]] + trajectory_box_angles = [[alpha, beta, gamma]] + + traj = md.Trajectory(trajectory_positions, md.Topology.from_openmm(self.topology), + unitcell_lengths=trajectory_box_lengths, unitcell_angles=trajectory_box_angles) + + traj = traj.image_molecules(inplace=False) + coords = traj.xyz.reshape((traj.n_atoms, 3)) + # self.subset_topology = traj.topology.subset(idx) + # pdb=md.formats.PDBTrajectoryFile("test_mdtraj.pdb", 'w') + # pdb.write(positions=coords, topology=traj.topology) + else: + coords = self.simulation.sampler_states[index].positions + return coords def get_pdb(self, file_name=None, index=None): """ @@ -191,7 +190,7 @@ def get_pdb(self, file_name=None, index=None): return True def get_enthalpies(self, groups=None): - #TODO + # TODO return 0 @@ -380,29 +379,27 @@ def __init__(self, config_: Config, old_sampler_state=None): self.config = config_ self.logger = make_message_writer(self.config.verbose, self.__class__.__name__) with self.logger("__init__") as logger: - + self.explicit = self.config.systemloader.explicit if self.config.systemloader.system is None: system = self.config.systemloader.get_system(self.config.parameters.createSystem) cache.global_context_cache.set_platform(self.config.parameters.platform, self.config.parameters.platform_config) cache.global_context_cache.time_to_live = 10 - prot_atoms = None else: system = self.config.systemloader.system - past_sampler_state_velocities = old_sampler_state.sampler.sampler_state.velocities - prot_atoms = list(self.config.systemloader.get_selection_protein()) - self.topology = self.config.systemloader.get_topology() + self.topology = self.config.systemloader.topology - self.thermodynamic_state = ThermodynamicState(system=system, - temperature=self.config.parameters.integrator_params[ - 'temperature'], - pressure=1.0 * unit.atmosphere if self.config.systemloader.explicit else None) + thermodynamic_state = ThermodynamicState(system=system, + temperature=self.config.parameters.integrator_params[ + 'temperature'], + pressure=1.0 * unit.atmosphere if self.config.systemloader.explicit else None) - self.sampler_state = SamplerState(positions=self.config.systemloader.get_positions(), box_vectors=self.config.systemloader.boxvec) + sampler_state = SamplerState(positions=self.config.systemloader.get_positions(), + box_vectors=self.config.systemloader.boxvec) - print(self.sampler_state.box_vectors) - atoms = list(set(self.config.systemloader.get_selection_ligand())) + atoms = md.Topology.from_openmm(self.topology).select("resn UNK or resn UNL") + logger.log("ligand atom positions", atoms) subset_move = MCDisplacementMove(atom_subset=atoms, displacement_sigma=self.config.displacement_sigma * unit.angstrom) subset_rot = MCRotationMove(atom_subset=atoms) @@ -410,43 +407,31 @@ def __init__(self, config_: Config, old_sampler_state=None): n_steps=self.config.n_steps, collision_rate=self.config.parameters.integrator_params['collision_rate']) - langevin_move = LangevinDynamicsMove( + langevin_move = LangevinSplittingDynamicsMove( timestep=self.config.parameters.integrator_params['timestep'], n_steps=self.config.n_steps, collision_rate=self.config.parameters.integrator_params['collision_rate'], - reassign_velocities=True, - n_restart_attempts=6) - # constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) + reassign_velocities=False, + n_restart_attempts=6, + constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) if self.config.hybrid: - langevin_move_weighted = WeightedMove([ (ghmc_move, 0.5), - (langevin_move, 0.5)]) + langevin_move_weighted = WeightedMove([(ghmc_move, 0.25), + (langevin_move, 0.75)]) sequence_move = SequenceMove([subset_move, subset_rot, langevin_move_weighted]) else: - sequence_move = SequenceMove([ langevin_move]) + sequence_move = SequenceMove([langevin_move]) - self.sampler = MCMCSampler(self.thermodynamic_state, self.sampler_state, move=sequence_move) - self.get_pdb('test1af.pdb') + self.sampler = MCMCSampler(thermodynamic_state, sampler_state, move=sequence_move) self.sampler.minimize(max_iterations=self.config.parameters.minMaxIters) - # print(self.sampler.sampler_state.box_vectors) - self.get_pdb('test2af.pdb') - # exit() - # if prot_atoms is not None: - # new_vels = self.sampler.sampler_state.velocities - # for i in prot_atoms: - # new_vels[i] = past_sampler_state_velocities[i] - # self.sampler.sampler_state._set_velocities(new_vels, False) - # self.sampler_state._set_velocities(new_vels, False) + def run(self, steps): """ :param steps: """ - # for j in range(self.config.ligand_pertubation_samples - 1): - # self.sampler.move.move_list[0].apply(self.sampler.thermodynamic_state, self.sampler.sampler_state) - # self.sampler.move.move_list[1].apply(self.sampler.thermodynamic_state, self.sampler.sampler_state) self.sampler.run(steps) def get_sim_time(self): @@ -457,34 +442,38 @@ def get_coordinates(self): :return: """ - trajectory_positions = np.array(self.sampler.sampler_state.positions) - trajectory_positions = trajectory_positions.reshape((1,trajectory_positions.shape[0], trajectory_positions.shape[1])) - a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(*self.sampler.sampler_state.box_vectors) - trajectory_box_lengths = [[a, b, c]] - trajectory_box_angles = [[alpha, beta, gamma]] - - traj = md.Trajectory(trajectory_positions, md.Topology.from_openmm(self.topology), unitcell_lengths=trajectory_box_lengths, unitcell_angles=trajectory_box_angles) - traj.image_molecules(inplace=True) - # idx = traj.topology.select("protein or (resn UNK or resn UNL)") - coords = traj.xyz.reshape((traj.n_atoms , 3)) - + if self.explicit: + pos = self.sampler.sampler_state.positions + trajectory_positions = np.array(unit.Quantity(pos, pos[0].unit).value_in_unit(unit.angstrom)) + trajectory_positions = trajectory_positions.reshape( + (1, trajectory_positions.shape[0], trajectory_positions.shape[1])) + a, b, c = self.sampler.sampler_state.box_vectors + a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) + a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a, b, c) + trajectory_box_lengths = [[a, b, c]] + trajectory_box_angles = [[alpha, beta, gamma]] + + traj = md.Trajectory(trajectory_positions, md.Topology.from_openmm(self.topology), + unitcell_lengths=trajectory_box_lengths, unitcell_angles=trajectory_box_angles) + + traj = traj.image_molecules(inplace=False) + coords = traj.xyz.reshape((traj.n_atoms, 3)) + else: + coords = self.sampler.sampler_state.positions return coords - def get_pdb(self, file_name=None): """ :return: """ - import tempfile if file_name is None: output = StringIO() else: output = open(file_name, 'w') - coords = self.get_coordinates() app.PDBFile.writeFile(self.topology, - coords, - file=output) + self.get_coordinates(), + file=output, keepIds=False) if file_name is None: return output.getvalue() else: diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 854cc02..d14120b 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -4,14 +4,15 @@ import tempfile from abc import ABC, abstractmethod from contextlib import contextmanager -from simtk import unit -from openeye import oechem, oequacpac, oedocking, oespruce + +from openeye import oechem, oequacpac from openforcefield.topology import Molecule +from openmmforcefields.generators import SystemGenerator from pdbfixer import PDBFixer from pymol import cmd, stored +from simtk import unit from simtk.openmm import app -from openmmforcefields.generators import SystemGenerator -import copy + from rlmm.utils.config import Config from rlmm.utils.loggers import make_message_writer @@ -55,74 +56,6 @@ def get_system(self, **params): """ pass -def read_pdb_file(pdb_file): - print(f'Reading receptor from {pdb_file}...') - - from openeye import oechem - ifs = oechem.oemolistream() - ifs.SetFlavor(oechem.OEFormat_PDB, oechem.OEIFlavor_PDB_Default | oechem.OEIFlavor_PDB_DATA | oechem.OEIFlavor_PDB_ALTLOC) # noqa - - if not ifs.open(pdb_file): - oechem.OEThrow.Fatal("Unable to open %s for reading." % pdb_file) - - mol = oechem.OEGraphMol() - if not oechem.OEReadMolecule(ifs, mol): - oechem.OEThrow.Fatal("Unable to read molecule from %s." % pdb_file) - ifs.close() - - return (mol) - -def prepare_receptor(complex_pdb_filename, outdir): - pdbfile_lines = [ line for line in open(complex_pdb_filename, 'r') if 'UNK' not in line ] - pdbfile_contents = ''.join(pdbfile_lines) - - # Read the receptor and identify design units - with tempfile.NamedTemporaryFile(delete=False, mode='wt', suffix='.pdb') as pdbfile: - pdbfile.write(pdbfile_contents) - pdbfile.close() - complex = read_pdb_file(pdbfile.name) - - print('Identifying design units...') - design_units = list(oespruce.OEMakeDesignUnits(complex)) - if len(design_units) == 1: - design_unit = design_units[0] - elif len(design_units) > 1: - print('More than one design unit found---using first one') - design_unit = design_units[0] - elif len(design_units) == 0: - raise Exception('No design units found') - - # Prepare the receptor - print('Preparing receptor...') - from openeye import oedocking - protein = oechem.OEGraphMol() - design_unit.GetProtein(protein) - ligand = oechem.OEGraphMol() - design_unit.GetLigand(ligand) - - - with oechem.oemolostream(f'{outdir}-protein.pdb') as ofs: - oechem.OEWriteMolecule(ofs, protein) - with oechem.oemolostream(f'{outdir}-ligand.mol2') as ofs: - oechem.OEWriteMolecule(ofs, ligand) - with oechem.oemolostream(f'{outdir}-ligand.pdb') as ofs: - oechem.OEWriteMolecule(ofs, ligand) - with oechem.oemolostream(f'{outdir}-ligand.sdf') as ofs: - oechem.OEWriteMolecule(ofs, ligand) - - # Filter out UNK from PDB files (which have covalent adducts) - pdbfile_lines = [ line for line in open(f'{outdir}-protein.pdb', 'r') if 'UNK' not in line ] - with open(f'{outdir}-protein.pdb', 'wt') as outfile: - outfile.write(''.join(pdbfile_lines)) - - # Adjust protonation state of CYS145 to generate thiolate form - print('Re-optimizing hydrogen positions...') - opts = oechem.OEPlaceHydrogensOptions() - describe = oechem.OEPlaceHydrogensDetails() - success = oechem.OEPlaceHydrogens(protein, describe, opts) - if success: - oechem.OEUpdateDesignUnit(design_unit, protein, oechem.OEDesignUnitComponents_Protein) - return True class PDBLigandSystemBuilder(AbstractSystemLoader): class Config(Config): @@ -154,8 +87,6 @@ def __init__(self, config_: Config): ofs.close() self.inital_ligand_smiles = oechem.OEMolToSmiles(oemol) - # prepare_receptor(self.config.pdb_file_name, self.config.tempdir+"/cleaned") - # exit() self.mol = Molecule.from_openeye(oemol, allow_undefined_stereo=True) fixer = PDBFixer(self.config.pdb_file_name) fixer.removeHeterogens(keepWater=False) @@ -174,33 +105,38 @@ def __init__(self, config_: Config): cmd.load(self.config.ligand_file_name, "UNL") cmd.alter("UNL", "resn='UNL'") cmd.save("{}".format(self.config.pdb_file_name)) - #self.config.pdb_file_name = + # self.config.pdb_file_name = def get_mobile(self): return len(self.pdb.positions) - def __setup_system_ex(self, oemol : oechem.OEMolBase = None, lig_mol =None): + def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None): with self.logger("__setup_system_ex") as logger: - amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml'] - small_molecule_forcefield = 'openff-1.1.0' - openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, - forcefield_kwargs=self.params, - nonperiodic_forcefield_kwargs=self.params, - molecules=[self.mol], - small_molecule_forcefield=small_molecule_forcefield, - ) + if "openmm_system_generator" not in self.__dict__: + amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml'] + small_molecule_forcefield = 'openff-1.1.0' + self.openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, + forcefield_kwargs=self.params, + molecules=[self.mol], + small_molecule_forcefield=small_molecule_forcefield, + cache='cache.db' + ) + else: + self.openmm_system_generator.add_molecules([self.mol]) - self.topology, self.positions = self.pdb.topology, self.pdb.positions - modeller = app.Modeller(self.topology, self.positions) - modeller.addSolvent(openmm_system_generator.forcefield, model='tip3p', ionicStrength= 100 * unit.millimolar , padding=1.0 * unit.nanometers) + self.modeller = app.Modeller(self.topology, self.positions) + self.modeller.addSolvent(self.openmm_system_generator.forcefield, model='tip3p', + ionicStrength=100 * unit.millimolar, padding=1.0 * unit.nanometers) + self.boxvec = self.modeller.getTopology().getPeriodicBoxVectors() + self.topology, self.positions = self.modeller.getTopology(), self.modeller.getPositions() + self.system = self.openmm_system_generator.create_system(self.topology) + self.system.setDefaultPeriodicBoxVectors(*self.modeller.getTopology().getPeriodicBoxVectors()) - self.system = openmm_system_generator.create_system(modeller.topology) - self.system.setDefaultPeriodicBoxVectors(*modeller.getTopology().getPeriodicBoxVectors()) - self.boxvec = modeller.getTopology().getPeriodicBoxVectors() - self.topology, self.positions = modeller.getTopology(), modeller.positions with open("{}".format(self.config.pdb_file_name), 'w') as f: - app.PDBFile.writeFile(self.topology, self.positions, file=f) - print("wrote ","{}".format(self.config.pdb_file_name)) + app.PDBFile.writeFile(self.topology, self.positions, file=f, keepIds=True) + logger.log("wrote ", "{}".format(self.config.pdb_file_name)) + with open("{}".format(self.config.pdb_file_name), 'r') as f: + self.pdb = app.PDBFile(f) return self.system, self.topology, self.positions def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_params=None, save_prefix=None): @@ -208,14 +144,8 @@ def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p with self.logger("__setup_system_im") as logger: try: with tempfile.TemporaryDirectory() as dirpath: - dirpath = self.config.tempdir - # app.Modeller(self.topology, self.positions) - # with open(f'{dirpath}/apo.pdb', 'w') as f: - # app.PDBFile.writeFile(self.get_topology(), - # self.get_positions(), - # file=f, keepIds=True) - - # if lig_mol is not None and oemol is None: + shutil.copy(f'{self.config.tempdir}apo.pdb', f"{dirpath}/apo.pdb") + cmd.reinitialize() cmd.load(f'{dirpath}/apo.pdb') cmd.remove("polymer") @@ -228,34 +158,11 @@ def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p ofs = oechem.oemolostream() oemol.SetTitle("UNL") oechem.OEAddExplicitHydrogens(oemol) - # if ofs.open(f'{dirpath}/lig.mol2'): - # oechem.OEWriteMolecule(ofs, oemol) - # ofs.close() - # if ofs.open(f'{dirpath}/lig.pdb'): - # oechem.OEWriteMolecule(ofs, oemol) - # ofs.close() oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) if ofs.open(f'{dirpath}/charged.mol2'): oechem.OEWriteMolecule(ofs, oemol) ofs.close() - # else: - # # cmd.reinitialize() - # # cmd.load(f'{dirpath}/apo.pdb') - # # cmd.remove("polymer") - # # cmd.save(f'{dirpath}/lig.pdb') - # # cmd.save(f'{dirpath}/lig.mol2') - # ofs = oechem.oemolostream() - # oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) - # oechem.OEAddExplicitHydrogens(oemol) - # if ofs.open(f'{dirpath}/charged.mol2'): - # oechem.OEWriteMolecule(ofs, oemol) - # ofs.close() - # if ofs.open(f'{dirpath}/lig.mol2'): - # oechem.OEWriteMolecule(ofs, oemol) - # ofs.close() - # if ofs.open(f'{dirpath}/lig.pdb'): - # oechem.OEWriteMolecule(ofs, oemol) - # ofs.close() + cmd.reinitialize() cmd.load(f'{dirpath}/apo.pdb') cmd.remove("resn UNL or resn UNK") @@ -267,7 +174,8 @@ def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p subprocess.run( f'antechamber -i lig.pdb -fi pdb -o lig.mol2 -fo mol2 -pf y -an y -a charged.mol2 -fa mol2 -ao crg', shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) - subprocess.run(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod', shell=True, stdout=subprocess.DEVNULL, + subprocess.run(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod', shell=True, + stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) try: subprocess.run(f'pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry', shell=True, @@ -316,39 +224,42 @@ def get_system(self, params, explict=False, save_parms=True): logger.log("Loading inital system", self.config.pdb_file_name) self.pdb = app.PDBFile(self.config.pdb_file_name) - self.topology, self.positions = self.pdb.getTopology(), self.pdb.getPositions() + self.topology, self.positions = self.pdb.topology, self.pdb.positions shutil.copy(self.config.pdb_file_name, self.config.tempdir + "apo.pdb") if self.config.explicit: - self.system, self.topology, self.positions = self.__setup_system_ex(lig_mol=self.config.ligand_file_name) + self.system, self.topology, self.positions = self.__setup_system_ex( + lig_mol=self.config.ligand_file_name) else: - self.system, self.topology, self.positions = self.__setup_system_im(lig_mol=self.config.ligand_file_name, - save_params=os.getcwd() + "/" + self.config.tempdir, save_prefix='inital_') + self.system, self.topology, self.positions = self.__setup_system_im( + lig_mol=self.config.ligand_file_name, + save_params=os.getcwd() + "/" + self.config.tempdir, save_prefix='inital_') return self.system - def reload_system(self, ln: str, smis: oechem.OEMolBase, old_pdb: str, is_oe_already: bool = False): + def reload_system(self, ln: str, smis: oechem.OEMol, old_pdb: str, is_oe_already: bool = False): with self.logger("reload_system") as logger: logger.log("Loading {} with new smiles {}".format(old_pdb, ln)) with tempfile.TemporaryDirectory() as dirpath: - dirpath = self.config.tempdir + self.mol = Molecule.from_smiles(ln, hydrogens_are_explicit=True, allow_undefined_stereo=True) + ofs = oechem.oemolostream("{}/newlig.mol2".format(dirpath)) oechem.OEWriteMolecule(ofs, smis) ofs.close() cmd.reinitialize() - cmd.do("load {}".format(old_pdb)) - cmd.do("remove not polymer") - cmd.do("load {}/newlig.mol2, UNL".format(dirpath)) - cmd.do("alter UNL, resn='UNL'") - cmd.do("alter UNL, chain='A'") + cmd.load(old_pdb) + cmd.remove("not polymer") + cmd.load("{}/newlig.mol2".format(dirpath), "UNL") + cmd.alter("UNL", "resn='UNL'") + cmd.alter("UNL", "chain='A'") self.config.pdb_file_name = self.config.tempdir + "reloaded.pdb" - cmd.do("save {}".format(self.config.pdb_file_name)) - cmd.do("save {}".format(self.config.tempdir + "apo.pdb")) + cmd.save(self.config.pdb_file_name) + cmd.save(self.config.tempdir + "apo.pdb") - print(os.getcwd(), self.config.tempdir, self.config.pdb_file_name ) - self.pdb = app.PDBFile(self.config.pdb_file_name) - self.mol = Molecule.from_openeye(smis, allow_undefined_stereo=True) + with open(self.config.pdb_file_name, 'r') as f: + self.pdb = app.PDBFile(f) + self.positions, self.topology = self.pdb.getPositions(), self.pdb.getTopology() if self.config.explicit: - self.system, self.topology, self.positions =self.__setup_system_ex(oemol=smis) + self.system, self.topology, self.positions = self.__setup_system_ex(oemol=smis) else: self.system, self.topology, self.positions = self.__setup_system_im(oemol=smis) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 9934f33..c194506 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -1,9 +1,11 @@ import tempfile +import traceback import numpy as np from openeye import oechem, oedocking from simtk import unit from sklearn.decomposition import PCA + from rlmm.utils.loggers import make_message_writer @@ -73,8 +75,6 @@ def choose_action(self, pdb_string): return new_mol2, action - - class ExpertPolicy: def __init__(self, env, sort='dscores', return_docked_pose=False, num_returns=-1, orig_pdb=None, useHybrid=True): @@ -104,8 +104,7 @@ def __init__(self, env, sort='dscores', return_docked_pose=False, num_returns=-1 oechem.OEReadMolecule(ifs, pdb) ifs.close() if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): - print("crap") - exit() + logger.failure("Could not split complex", exit_all=True) self.start_receptor = oechem.OEGraphMol() logger.log("Building initial receptor file...") @@ -140,7 +139,11 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos data = [] for idx in idxs: try: - new_mol, new_mol2, gs, action = self.env.action.get_aligned_action(actions[idx], gsmis[idx]) + res = self.env.action.get_aligned_action(actions[idx], gsmis[idx]) + if res is None: + logger.error("Alignment failed and returned none for ", gsmis[idx]) + continue + new_mol, new_mol2, gs, action = res dockedpose = oechem.OEMol() dockobj.DockMultiConformerMolecule(dockedpose, new_mol, 1) ds = dockedpose.GetEnergy() @@ -159,6 +162,17 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos olddobj.DockMultiConformerMolecule(dockedpose2, newmol2, 1) ds_old.append(dockedpose2.GetEnergy()) + new_mol2 = oechem.OEMol(new_mol) + oechem.OEAssignAromaticFlags(new_mol) + oechem.OEAssignAromaticFlags(new_mol2) + oechem.OEAddExplicitHydrogens(new_mol) + oechem.OEAddExplicitHydrogens(new_mol2) + oechem.OE3DToInternalStereo(new_mol) + oechem.OE3DToInternalStereo(new_mol2) + gs = oechem.OECreateSmiString( + new_mol, oechem.OESMILESFlag_DEFAULT | oechem.OESMILESFlag_Hydrogens + | oechem.OESMILESFlag_Isotopes | oechem.OESMILESFlag_BondStereo + | oechem.OESMILESFlag_AtomStereo) ds_old_scores.append(ds_old) ds_start_scores.append(ds_start) dscores.append(ds) @@ -166,13 +180,15 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos logger.log( "Proposed action data... Pose Score {}, Dock Score {}, Init Score {}, History Scores {}".format( ps, ds, ds_start, ds_old)) - if return_docked_pose: - new_mol = oechem.OEMol(dockedpose) - new_mol2 = oechem.OEMol(dockedpose) + # if return_docked_pose: + # new_mol = oechem.OEMol(dockedpose) + # new_mol2 = oechem.OEMol(dockedpose) data.append((new_mol, new_mol2, gs, action)) except Exception as p: logger.error(p) + traceback.print_tb(p.__traceback__) + continue hscores = [np.mean(np.clip(scoreset, None, 0)) for scoreset in ds_old_scores] @@ -211,40 +227,73 @@ def choose_action(self, pdb_string): lig = oechem.OEMol() wat = oechem.OEGraphMol() other = oechem.OEGraphMol() - ifs = oechem.oemolistream("{}/test.pdb".format(dirname)) + ifs = oechem.oemolistream() + ifs.SetFlavor(oechem.OEFormat_PDB, + oechem.OEIFlavor_PDB_Default | oechem.OEIFlavor_PDB_DATA | oechem.OEIFlavor_PDB_ALTLOC) # noqa + if not ifs.open("{}/test.pdb".format(dirname)): + logger.log("crap") oechem.OEReadMolecule(ifs, pdb) ifs.close() - logger.log("wrote out complex") if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): logger.failure("could not split complex. exiting", exit_all=True) else: - print(len(list(lig.GetAtoms())), len(list(prot.GetAtoms())), len(list(wat.GetAtoms())), len(list(other.GetAtoms()))) - logger.log("split cmplexl") + logger.log("atom sizes for incoming step", len(list(lig.GetAtoms())), len(list(prot.GetAtoms())), + len(list(wat.GetAtoms())), len(list(other.GetAtoms()))) original_smiles, oeclean_smiles = self.env.action.get_new_action_set(aligner=lig) data = self.getscores(original_smiles, oeclean_smiles, prot, lig, num_returns=self.num_returns, return_docked_pose=self.return_docked_pose) not_worked = True idxs = list(range(len(data))) idx = idxs.pop(0) - counter = 0 while not_worked: - # try: - new_mol, new_mol2, gs, action = data[idx] - self.env.systemloader.reload_system(gs, new_mol, "{}/test.pdb".format(dirname)) - self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, - self.env.openmm_simulation) - not_worked = False - # except Exception as e: - # out = oechem.oemolostream() - # out.SetFormat(oechem.OEFormat_SDF) - # out.openstring() - # oechem.OEWriteMolecule(out, new_mol2) - # print(out.GetString()) - # - # logger.log("Could not buid system for smiles", gs, "with exception", e) - # if len(idxs) == 0: - # logger.failure("No system could build", exit_all=True) - # idx = idxs.pop(0) + try: + new_mol, new_mol2, gs, action = data[idx] + + self.env.systemloader.reload_system(gs, new_mol, "{}/test.pdb".format(dirname)) + self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, + self.env.openmm_simulation) + not_worked = False + except Exception as e: + logger.error("Could not buid system for smiles", gs, "with exception", e) + traceback.print_tb(e.__traceback__) + + if len(idxs) == 0: + logger.failure("No system could build", exit_all=True) + idx = idxs.pop(0) self.env.action.apply_action(new_mol2, action) return new_mol2, action + +## Policy, Action, Systemprep +## Policy -> (options) +## Action -> (Molecule fragment, FastRocs) +# SystemPrep -> explicit solvent , Standard MD or MCMC simulation or Replica Exchange MCMC Simulation + +# Simulation +# For i in range(steps_; +# velocities = simulation.solve_pdes() +# pos += timestep * velocities + +# MCMC +# For i in range(steps): +# try: +# pos[ligand] = random() +# assert(energy is lower()) +# except: +# pos[ligand] = set back to what it was +# velocities = simulation.solve_pdes() +# pos += timestep * velocities + + +# MCMC Replica Exchange +# For i in range(steps): +# for replica in range(4): +# try: +# pos[ligand] = random() +# assert() +# except: +# pos[ligand] = set back to what it was +# velocities = simulation.solve_pdes() +# pos += timestep * velocities +# replica[1].mix(replica[2] #replica 1 200K, replica 600K, etc... +# replica[3].mix(replica[1]) From 601eaf8d8793fb029140c552b169b25c8666d04c Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Tue, 19 May 2020 18:50:39 -0500 Subject: [PATCH 086/271] updated examples --- examples/example2.py | 42 ++++++++++++++++++++++---------- examples/example2_config.yaml | 46 +++++++++++++++++++++++++---------- 2 files changed, 62 insertions(+), 26 deletions(-) diff --git a/examples/example2.py b/examples/example2.py index 27dedf4..d1eb9c1 100644 --- a/examples/example2.py +++ b/examples/example2.py @@ -1,9 +1,12 @@ +import os +import pickle +import shutil from datetime import datetime + from rlmm.environment.openmmEnv import OpenMMEnv +from rlmm.rl.Expert import ExpertPolicy from rlmm.utils.config import Config -from rlmm.rl.Expert import ExpertPolicy, RandomPolicy -import pickle -import os + def setup_temp_files(config): try: @@ -12,19 +15,29 @@ def setup_temp_files(config): pass if config.configs['tempdir'][-1] != '/': config.configs['tempdir'] = config.configs['tempdir'] + "/" - config.configs['tempdir'] = config.configs['tempdir'] + "{}/".format( datetime.now().strftime("rlmm_%d_%m_%YT%H%M%S")) - try: - os.mkdir(config.configs['tempdir']) - except FileExistsError: - print("Somehow the directory already exists... exiting") - exit() + if not config.configs['overwrite_static']: + config.configs['tempdir'] = config.configs['tempdir'] + "{}/".format( + datetime.now().strftime("rlmm_%d_%m_%YT%H%M%S")) + try: + os.mkdir(config.configs['tempdir']) + except FileExistsError: + print("Somehow the directory already exists... exiting") + exit() + else: + try: + shutil.rmtree(config.configs['tempdir']) + os.mkdir(config.configs['tempdir']) + except FileExistsError: + print("Somehow the directory already exists... exiting") + exit() - for k ,v in config.configs.items(): + for k, v in config.configs.items(): if k in ['actions', 'systemloader', 'openmmWrapper', 'obsmethods']: for k_, v_ in config.configs.items(): if k_ != k: v.update(k_, v_) + def test_load_test_system(): import logging import warnings @@ -38,18 +51,21 @@ def test_load_test_system(): config = Config.load_yaml('examples/example2_config.yaml') setup_temp_files(config) - shutil.copy('rlmm/tests/test_config.yaml', config.configs['tempdir'] + "config.yaml") + # shutil.copy('rlmm/tests/test_config.yaml', config.configs['tempdir'] + "config.yaml") env = OpenMMEnv(OpenMMEnv.Config(config.configs)) - policy = ExpertPolicy(env,num_returns=-1,sort='iscores', orig_pdb=config.configs['systemloader'].pdb_file_name) + policy = ExpertPolicy(env, num_returns=-1, sort='dscores', orig_pdb=config.configs['systemloader'].pdb_file_name) obs = env.reset() energies = [] for i in range(100): + ### MASTER RANK choice = policy.choose_action(obs) print("Action taken: ", choice[1]) + + ## SLAVES RANK obs, reward, done, data = env.step(choice) energies.append(data['energies']) - with open( config.configs['tempdir'] + "rundata.pkl", 'wb') as f: + with open("rundata.pkl", 'wb') as f: pickle.dump(env.data, f) diff --git a/examples/example2_config.yaml b/examples/example2_config.yaml index e3847d2..4a37283 100644 --- a/examples/example2_config.yaml +++ b/examples/example2_config.yaml @@ -1,32 +1,52 @@ env: - sim_steps: 10 # one sim step will be 2ps, number of simulations steps to take at a time - samples_per_step: 256 #so every ligand is simulated for 512ps number of sim_steps to take, should be at least 128 to correctly sample mmgbsa scores - movie_frames: 64 # number of snapshots to save per env step, ideally divides samples per step + sim_steps: 20 # one sim step will be 2ps, number of simulations steps to take at a time + samples_per_step: 25 #so every ligand is simulated for 512ps number of sim_steps to take, should be at least 128 to correctly sample mmgbsa scores + movie_frames: 25 # number of snapshots to save per env step, ideally divides samples per step verbose: True - tempdir : 'runs/' + tempdir : 'runs_implicit_moleculegrow/' + overwrite_static : True + equilibrate : False systemloader: - module : PDBLigandSystemBuilder - - pdb_file_name : 'rlmm/resources/jak2/receptor.pdb' - - ligand_file_name : 'rlmm/resources/jak2/crystal_ligand.mol2' + - pdb_file_name : 'rlmm/resources/adrp_apo.pdb' + - ligand_file_name : 'rlmm/resources/adrp_ties.mol2' + - explicit : False +# +#actions: +# - module : FastRocsActionSpace +# - host : "kontrol:8080" +# - space_size : 50 actions: - - module : FastRocsActionSpace - - host : "venti:8080" - - space_size : 10 + - module : MoleculePiecewiseGrow + - atoms : ['C', 'O', "N", 'F', 'S', 'H', 'Br', 'Cl'] + - allow_removal : True + - allowed_ring_sizes : [3,4,5,6,7,8] + - allow_no_modification : False + - allow_bonds_between_rings : False + - starting_smiles : Cc1c([nH]c2c1c(ncn2)NC(=O)[C@@H](C)SCc3[nH]c(=O)c4ccccc4n3)C obsmethods: - module : PDBFile openmmWrapper: - - module : OpenMMSimulationWrapper + - module : MCMCOpenMMSimulationWrapper + - n_steps : 500 + - hybrid : True + - displacement_sigma : 0.5 + - ligand_pertubation_samples : 1 - params : { 'minMaxIters' : 0, 'createSystem' : { 'implicitSolvent': app.GBn2, +# 'nonbondedMethod': app.PME, +# 'ewaldErrorTolerance' : 0.0005, 'nonbondedMethod': app.CutoffNonPeriodic, - 'nonbondedCutoff': 1.0 * unit.nanometer, + 'rigidWater' : True, + 'removeCMMotion' : True, + 'nonbondedCutoff': 1.0 * unit.nanometer, 'constraints': app.HBonds, }, 'integrator': mm.LangevinIntegrator, @@ -40,8 +60,8 @@ openmmWrapper: { 'UseCpuPme' : 'false', 'Precision' : 'mixed', - 'DeterministicForces' : 'false', - 'UseBlockingSync' : 'false', +# 'DeterministicForces' : 'false', +# 'UseBlockingSync' : 'false', # 'DeviceIndex' : "0" }, 'platform': mm.Platform.getPlatformByName('CUDA') From da83587c204c36b99e1b97a7583908d0d0bb8c0b Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Tue, 19 May 2020 19:23:18 -0500 Subject: [PATCH 087/271] updated examples --- rlmm/environment/actions.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index eb11372..b9a9d55 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -368,7 +368,8 @@ def __init__(self, configs): 'allow_removal': True, 'allowed_ring_sizes': [3, 4, 5, 6, 7, 8], 'allow_no_modification': True, - 'allow_bonds_between_rings': False + 'allow_bonds_between_rings': False, + 'starting_smiles' : None } config_default.update(configs) self.atoms = set(config_default['atoms']) From 2b7a319a08b490637c9d689e3bc7cbbb8a800cbf Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Tue, 19 May 2020 20:02:48 -0500 Subject: [PATCH 088/271] updated examples --- rlmm/environment/actions.py | 1 + 1 file changed, 1 insertion(+) diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index b9a9d55..3199652 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -293,6 +293,7 @@ def get_new_action_set(self, aligner=None): self.set_mole_aligner(aligner) mols = self.fastrocs_query(self.mol_aligner, self.config.space_size, self.config.host) mols = [self.mol_aligner_conformers.from_oemol(mol) for mol in mols] + mols = list(filter(lambda x : x is not None, mols)) smiles = [oechem.OEMolToSmiles(mol) for mol in mols] return mols, smiles From 6c7d753a1a0398eac2aedefd02ff666a2ab9b767 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 00:03:52 -0500 Subject: [PATCH 089/271] updated examples --- examples/example1.py | 5 +- examples/example2.py | 5 +- rlmm/environment/openmmEnv.py | 104 ++++--- rlmm/environment/openmmWrapper.py | 487 +++++++++--------------------- rlmm/environment/systemloader.py | 1 - 5 files changed, 208 insertions(+), 394 deletions(-) diff --git a/examples/example1.py b/examples/example1.py index d4da131..e298bb7 100644 --- a/examples/example1.py +++ b/examples/example1.py @@ -49,9 +49,10 @@ def test_load_test_system(): logging.getLogger('openforcefield').setLevel(logging.CRITICAL) warnings.filterwarnings("ignore") - config = Config.load_yaml('examples/example1_config.yaml') + conf_file = 'examples/example1_config.yaml' + config = Config.load_yaml(conf_file) setup_temp_files(config) - shutil.copy('rlmm/tests/test_config.yaml', config.configs['tempdir'] + "config.yaml") + shutil.copy(conf_file, config.configs['tempdir'] + "config.yaml") env = OpenMMEnv(OpenMMEnv.Config(config.configs)) policy = ExpertPolicy(env, num_returns=-1, sort='dscores', orig_pdb=config.configs['systemloader'].pdb_file_name) diff --git a/examples/example2.py b/examples/example2.py index d1eb9c1..4d49e3f 100644 --- a/examples/example2.py +++ b/examples/example2.py @@ -49,9 +49,10 @@ def test_load_test_system(): logging.getLogger('openforcefield').setLevel(logging.CRITICAL) warnings.filterwarnings("ignore") - config = Config.load_yaml('examples/example2_config.yaml') + conf_file = 'examples/example2_config.yaml' + config = Config.load_yaml(conf_file) setup_temp_files(config) - # shutil.copy('rlmm/tests/test_config.yaml', config.configs['tempdir'] + "config.yaml") + shutil.copy(conf_file, config.configs['tempdir'] + "config.yaml") env = OpenMMEnv(OpenMMEnv.Config(config.configs)) policy = ExpertPolicy(env, num_returns=-1, sort='dscores', orig_pdb=config.configs['systemloader'].pdb_file_name) diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index c0bbff5..f4fe95e 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -11,33 +11,38 @@ from rlmm.utils.loggers import make_message_writer -# class Timestep(): -# self.positions = {} -# self..... = {} -# -# #Every worker produces an episodie data -# class EpisoideData: -# def __init__(self): -# self.data = {} -# -# def log_trajecotry(self, temperature, ): -# pass -# -# # -# class OpenMMEnvLogger: -# def __init__(self): -# self.data = {} -# -# -# def log_episode_data(self, ep :EpisoideData): -# pass -# -# def save_checkpoint(self): -# pass -# -# @staticmethod -# def load_from_checkpoint(): -# pass +class EnvStepData: + + def __init__(self): + self.topology = None + self.md_traj_obj = None + self.simulation_start_time = None + self.simulation_end_time = None + self.mmgbsa = None + + +class EpisodeData: + def __init__(self): + self.steps = [] + + def log_trah(self, traj : EnvStepData ): + self.steps.append(traj) + + +class OpenMMEnvLogger: + def __init__(self): + self.config = None + self.episodes = [] + + def log_episode_data(self, ep : EpisodeData): + self.episodes.append(ep) + + def save_checkpoint(self): + pass + + @staticmethod + def load_from_checkpoint(): + pass class OpenMMEnv(gym.Env): @@ -140,29 +145,30 @@ def step(self, action, sim_steps=10): self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 - # enthalpies = {'apo': np.zeros((self.samples_per_step)), - # 'com': np.zeros((self.samples_per_step)), - # 'lig': np.zeros((self.samples_per_step))} + enthalpies = {'apo': np.zeros((self.samples_per_step)), + 'com': np.zeros((self.samples_per_step)), + 'lig': np.zeros((self.samples_per_step))} for i in tqdm(range(self.samples_per_step), desc="running {} steps per sample".format(self.sim_steps)): - # enthalpies['apo'][i] = self.openmm_simulation.get_enthalpies(groups={0, 2}) - # enthalpies['com'][i] = self.openmm_simulation.get_enthalpies(groups={0, 1}) - # enthalpies['lig'][i] = self.openmm_simulation.get_enthalpies(groups={3}) - self.openmm_simulation.run(self.sim_steps) + if not self.config.systemloader.explicit: + enthalpies['com'][i], enthalpies['apo'][i], enthalpies['lig'][i] = self.openmm_simulation.get_enthalpies() if i % self.movie_sample == 0: self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 - # mmgbsa, err = self.mmgbsa(enthalpies) - # self.data['mmgbsa'].append((mmgbsa, err)) - mmgbsa, err = 0, 0 - logger.log('dgbind', mmgbsa, err) + if not self.config.systemloader.explicit: + mmgbsa, err = self.mmgbsa(enthalpies) + self.data['mmgbsa'].append((mmgbsa, err)) + logger.log('mmgbsa', mmgbsa, err) + + else: + mmgbsa, err = 0, 0 obs = self.get_obs() return obs, \ mmgbsa, \ False, \ - {'energies': 0} + {'energies' : enthalpies} def reset(self): """ @@ -175,14 +181,9 @@ def reset(self): self.action.setup(self.config.systemloader.ligand_file_name) self.openmm_simulation = self.config.openmmWrapper.get_obj(self.systemloader) - # print(self.config.openmmWrapper) - # if 'MCMC' not in self.config.openmmWrapper.__class__.__name__: - # self.openmm_simulation.simulation.reporters.append(app.StateDataReporter(stdout, 100, step=True, - # potentialEnergy=True, temperature=True, progress=True, remainingTime=True, - # speed=True, totalSteps=100000, separator='\t')) if self.config.equilibrate: - samples_per_step = self.openmm_simulation.get_sim_time() + samples_per_step = self.openmm_simulation.get_sim_time() * self.sim_steps steps = int(10 * unit.nanosecond / samples_per_step) logger.log(f"Equilbrate is set to True, running {steps} instead of {self.samples_per_step}") else: @@ -192,18 +193,23 @@ def reset(self): self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 - values = [] + enthalpies = {'apo': np.zeros((steps)), + 'com': np.zeros((steps)), + 'lig': np.zeros((steps))} pbar = tqdm(range(steps), desc="running {} steps per sample".format(self.sim_steps)) for i in pbar: - self.openmm_simulation.run(self.sim_steps) # 2777 - # values.append(self.openmm_simulation.get_nb_on_ligand()) + self.openmm_simulation.run(self.sim_steps) + if not self.config.systemloader.explicit: + enthalpies['com'][i], enthalpies['apo'][i], enthalpies['lig'][i] = self.openmm_simulation.get_enthalpies() if i % ms == 0: self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 pbar.close() + if not self.config.systemloader.explicit: + logger.log('mmgbsa', self.mmgbsa(enthalpies)) with open('nb.pkl', 'wb') as f: - pickle.dump(values, f) + pickle.dump(enthalpies, f) return self.get_obs() def render(self, mode='human', close=False): diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index a8347c5..c9dbafe 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -71,13 +71,17 @@ def __init__(self, config_: Config, old_sampler_state=None): self.explicit = self.config.systemloader.explicit if self.config.systemloader.system is None: system = self.config.systemloader.get_system(self.config.parameters.createSystem) + self.topology = self.config.systemloader.topology cache.global_context_cache.set_platform(self.config.parameters.platform, self.config.parameters.platform_config) cache.global_context_cache.time_to_live = 10 + prot_atoms = None else: system = self.config.systemloader.system + self.topology = self.config.systemloader.topology + past_sampler_state_velocities = [old_sampler_state.simulation.sampler_states[i].velocities for i in range(self.config.n_replicas)] + prot_atoms = md.Topology.from_openmm(self.topology).select("protein") - self.topology = self.config.systemloader.topology temperatures = [self.config.parameters.integrator_params['temperature']] + [ self.config.T_min + (self.config.T_max - self.config.T_min) * ( @@ -122,6 +126,13 @@ def __init__(self, config_: Config, old_sampler_state=None): self.simulation.minimize(max_iterations=self.config.parameters.minMaxIters) + if prot_atoms is not None: + for replica in range(self.config.n_replicas): + velocities = self.simulation.sampler_states[replica].velocities + for prot_atom in prot_atoms: + velocities[prot_atom] = past_sampler_state_velocities[replica][prot_atom] + self.simulation.sampler_states[replica].velocities(velocities) + def run(self, steps): """ @@ -190,8 +201,41 @@ def get_pdb(self, file_name=None, index=None): return True def get_enthalpies(self, groups=None): - # TODO - return 0 + with self.logger("get_enthalpies") as logger: + if not self.explicit: + return 0, 0, 0 + trajectory_positions = self.simulation.sampler_states[0].positions + + if 'mmgbsa_contexts' not in self.__dict__: + logger.log("building contexts") + self.mmgbsa_contexts = {} + self.mmgbsa_idx = {} + + traj = md.Topology.from_openmm(self.topology) + + seles = ["not (water or resn HOH or resn NA or resn CL)", "protein", "resn UNK or resn UNL"] + seles = zip(["com", "apo", "lig"], seles) + for phase, sele in seles: + idx = traj.select(sele) + self.mmgbsa_idx[phase] = idx + topology = traj.subset(idx).to_openmm() + system = self.config.systemloader.openmm_system_generator.create_system(topology) + logger.log(f"Built {phase} system") + system.setDefaultPeriodicBoxVectors( + *self.config.systemloader.modeller.getTopology().getPeriodicBoxVectors()) + dummyIntegrator = mm.LangevinIntegrator(self.config.parameters.integrator_params['temperature'], + self.config.parameters.integrator_params['collision_rate'], + self.config.parameters.integrator_params['timestep']) + ctx = mm.Context(system, dummyIntegrator, mm.Platform.getPlatformByName('CPU')) + self.mmgbsa_contexts[phase] = ctx + + values = {} + for phase in ['com', 'apo', 'lig']: + self.mmgbsa_contexts[phase].setPositions(trajectory_positions[self.mmgbsa_idx[phase]]) + values[phase] = self.mmgbsa_contexts[phase].getState(getEnergy=True).getPotentialEnergy().value_in_unit(unit.kilojoule / unit.mole) + logger.log(f"Computed energy for {phase}, {values[phase]}") + + return values['com'], values['apo'], values['lig'] class MCMCOpenMMSimulationWrapper: @@ -211,165 +255,6 @@ def get_obj(self, system_loader, *args, **kwargs): self.systemloader = system_loader return MCMCOpenMMSimulationWrapper(self, *args, **kwargs) - def rearrange_forces_implicit(self, system): - protein_index = set(self.config.systemloader.get_selection_protein()) - ligand_index = set(self.config.systemloader.get_selection_ligand()) - try: - assert (len(protein_index.union(ligand_index)) == system.getNumParticles()) - except AssertionError: - print('len prot', len(protein_index), 'len_ligand', len(ligand_index), 'union', - len(protein_index.union(ligand_index)), system.getNumParticles(), min(ligand_index), - max(ligand_index), min(protein_index), max(protein_index)) - exit() - nb_id = None - fb_id = None - for force_idnum, force in enumerate(system.getForces()): - if force.__class__.__name__ in ['CMMotionRemover']: # valence - force.setForceGroup(0) - elif force.__class__.__name__ in ['NonbondedForce']: - force.setForceGroup(1) - nb_id = force_idnum - elif force.__class__.__name__ in ['CustomGBForce']: - force.setForceGroup(1) - fb_id = force_idnum - - system.addForce(copy.deepcopy(system.getForce(nb_id))) - new_id = len(system.getForces()) - 1 - for ligand_atom in ligand_index: - _, sigma, _ = system.getForce(new_id).getParticleParameters(ligand_atom) - system.getForce(new_id).setParticleParameters(ligand_atom, 0, sigma, 0) - for i in range(system.getForce(new_id).getNumExceptions()): - data = system.getForce(new_id).getExceptionParameters(i) - if data[0] in ligand_index or data[1] in ligand_index: - system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, data[3], 0) - system.getForce(new_id).setForceGroup(2) - - system.addForce(copy.deepcopy(system.getForce(fb_id))) - new_id = len(system.getForces()) - 1 - for ts, ligand_atom in enumerate(ligand_index): - idata = system.getForce(new_id).getParticleParameters(ligand_atom) - dl2 = list(idata) - dl2[0] = 0.0 - dl2 = tuple(dl2) - system.getForce(new_id).setParticleParameters(ligand_atom, dl2) - system.getForce(new_id).setForceGroup(2) - - system.addForce(copy.deepcopy(system.getForce(nb_id))) - new_id = len(system.getForces()) - 1 - for protein_atom in protein_index: - system.getForce(new_id).setParticleParameters(protein_atom, 0, 0, 0) - for i in range(system.getForce(new_id).getNumExceptions()): - data = system.getForce(new_id).getExceptionParameters(i) - if data[0] in ligand_index and data[1] in protein_index: - system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, 0, 0) - elif data[0] in protein_index and data[1] in ligand_index: - system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, 0, 0) - elif data[0] in protein_index and data[1] in protein_index: - system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, 0, 0) - system.getForce(new_id).setForceGroup(3) - - system.addForce(copy.deepcopy(system.getForce(fb_id))) - new_id = len(system.getForces()) - 1 - for ts, protein_atom in enumerate(protein_index): - idata = system.getForce(new_id).getParticleParameters(protein_atom) - dl2 = list(idata) - dl2[0] = 0.0 - dl2 = tuple(dl2) - system.getForce(new_id).setParticleParameters(protein_atom, dl2) - system.getForce(new_id).setForceGroup(3) - - bad_ids = [] - - harmonic_bond_force_com = mm.HarmonicBondForce() - harmonic_bond_force_apo = mm.HarmonicBondForce() - harmonic_bond_force_lig = mm.HarmonicBondForce() - - periodic_torsion_force_com = mm.PeriodicTorsionForce() - periodic_torsion_force_apo = mm.PeriodicTorsionForce() - periodic_torsion_force_lig = mm.PeriodicTorsionForce() - - harmonic_angle_force_com = mm.HarmonicAngleForce() - harmonic_angle_force_apo = mm.HarmonicAngleForce() - harmonic_angle_force_lig = mm.HarmonicAngleForce() - - protein_index = set(self.config.systemloader.get_selection_protein()) - ligand_index = set(self.config.systemloader.get_selection_ligand()) - - for id_name, force in enumerate(system.getForces()): - if force.__class__.__name__ in ['HarmonicAngleForce']: - bad_ids.append(id_name) - for i in range(force.getNumAngles()): - args = force.getAngleParameters(i) - harmonic_angle_force_com.addAngle(*args) - if all(map(lambda pos_: pos_ in protein_index, args[:3])): - harmonic_angle_force_apo.addAngle(*args) - elif all(map(lambda pos_: pos_ in ligand_index, args[:3])): - harmonic_angle_force_lig.addAngle(*args) - else: - assert (False) - - elif force.__class__.__name__ in ['HarmonicBondForce']: - bad_ids.append(id_name) - for i in range(force.getNumBonds()): - args = force.getBondParameters(i) - harmonic_bond_force_com.addBond(*args) - if all(map(lambda pos_: pos_ in protein_index, args[:2])): - harmonic_bond_force_apo.addBond(*args) - elif all(map(lambda pos_: pos_ in ligand_index, args[:2])): - harmonic_bond_force_lig.addBond(*args) - else: - assert (False) - - elif force.__class__.__name__ in ['PeriodicTorsionForce']: - bad_ids.append(id_name) - for i in range(force.getNumTorsions()): - args = force.getTorsionParameters(i) - periodic_torsion_force_com.addTorsion(*args) - if all(map(lambda pos_: pos_ in protein_index, args[:4])): - periodic_torsion_force_apo.addTorsion(*args) - elif all(map(lambda pos_: pos_ in ligand_index, args[:4])): - periodic_torsion_force_lig.addTorsion(*args) - else: - assert (False) - - bad_ids.sort(reverse=True) - for bad_id in bad_ids: - system.removeForce(bad_id) - - fcount = len(system.getForces()) - system.addForce(harmonic_angle_force_com) - system.getForce(fcount).setForceGroup(1) - fcount += 1 - system.addForce(harmonic_angle_force_apo) - system.getForce(fcount).setForceGroup(2) - fcount += 1 - system.addForce(harmonic_angle_force_lig) - system.getForce(fcount).setForceGroup(3) - fcount += 1 - - system.addForce(periodic_torsion_force_com) - system.getForce(fcount).setForceGroup(1) - fcount += 1 - system.addForce(periodic_torsion_force_apo) - system.getForce(fcount).setForceGroup(2) - fcount += 1 - system.addForce(periodic_torsion_force_lig) - system.getForce(fcount).setForceGroup(3) - fcount += 1 - - system.addForce(harmonic_bond_force_com) - system.getForce(fcount).setForceGroup(1) - fcount += 1 - system.addForce(harmonic_bond_force_apo) - system.getForce(fcount).setForceGroup(2) - fcount += 1 - system.addForce(harmonic_bond_force_lig) - system.getForce(fcount).setForceGroup(3) - fcount += 1 - - system.addForce(mm.RMSDForce(self.config.systemloader.get_positions(), list(protein_index))) - system.getForce(fcount).setForceGroup(4) - def __init__(self, config_: Config, old_sampler_state=None): """ @@ -382,13 +267,18 @@ def __init__(self, config_: Config, old_sampler_state=None): self.explicit = self.config.systemloader.explicit if self.config.systemloader.system is None: system = self.config.systemloader.get_system(self.config.parameters.createSystem) + self.topology = self.config.systemloader.topology + cache.global_context_cache.set_platform(self.config.parameters.platform, self.config.parameters.platform_config) cache.global_context_cache.time_to_live = 10 + prot_atoms = None else: system = self.config.systemloader.system + self.topology = self.config.systemloader.topology + past_sampler_state_velocities = old_sampler_state.sampler.sampler_state.velocities + prot_atoms = md.Topology.from_openmm(self.topology).select("protein") - self.topology = self.config.systemloader.topology thermodynamic_state = ThermodynamicState(system=system, temperature=self.config.parameters.integrator_params[ @@ -425,7 +315,11 @@ def __init__(self, config_: Config, old_sampler_state=None): self.sampler = MCMCSampler(thermodynamic_state, sampler_state, move=sequence_move) self.sampler.minimize(max_iterations=self.config.parameters.minMaxIters) - + if prot_atoms is not None: + velocities = self.sampler.sampler_state.velocities + for prot_atom in prot_atoms: + velocities[prot_atom] = past_sampler_state_velocities[prot_atom] + self.sampler.sampler_state.velocities(velocities) def run(self, steps): """ @@ -437,6 +331,10 @@ def run(self, steps): def get_sim_time(self): return self.config.n_steps * self.config.parameters.integrator_params['timestep'] + + def get_velocities(self): + return self.sampler.sampler_state.velocities + def get_coordinates(self): """ @@ -481,9 +379,42 @@ def get_pdb(self, file_name=None): return True def get_enthalpies(self, groups=None): - return cache.global_context_cache.get_context(self.thermodynamic_state)[0].getState(getEnergy=True, - groups=groups).getPotentialEnergy().value_in_unit( - unit.kilojoule / unit.mole) + with self.logger("get_enthalpies") as logger: + if not self.explicit: + return 0, 0, 0 + trajectory_positions = self.sampler.sampler_state.positions + + if 'mmgbsa_contexts' not in self.__dict__: + logger.log("building contexts") + self.mmgbsa_contexts = {} + self.mmgbsa_idx = {} + + traj = md.Topology.from_openmm(self.topology) + + seles = ["not (water or resn HOH or resn NA or resn CL)", "protein", "resn UNK or resn UNL"] + seles = zip(["com", "apo", "lig"], seles) + for phase, sele in seles: + idx = traj.select(sele) + self.mmgbsa_idx[phase] = idx + pos = trajectory_positions[idx] + topology = traj.subset(idx).to_openmm() + system = self.config.systemloader.openmm_system_generator.create_system(topology) + logger.log(f"Built {phase} system") + system.setDefaultPeriodicBoxVectors( + *self.config.systemloader.modeller.getTopology().getPeriodicBoxVectors()) + dummyIntegrator = mm.LangevinIntegrator(self.config.parameters.integrator_params['temperature'], + self.config.parameters.integrator_params['collision_rate'], + self.config.parameters.integrator_params['timestep']) + ctx = mm.Context(system, dummyIntegrator, mm.Platform.getPlatformByName('CPU')) + self.mmgbsa_contexts[phase] = ctx + + values = {} + for phase in ['com', 'apo', 'lig']: + self.mmgbsa_contexts[phase].setPositions(trajectory_positions[self.mmgbsa_idx[phase]]) + values[phase] = self.mmgbsa_contexts[phase].getState(getEnergy=True).getPotentialEnergy().value_in_unit(unit.kilojoule / unit.mole) + logger.log(f"Computed energy for {phase}, {values[phase]}") + + return values['com'], values['apo'], values['lig'] class OpenMMSimulationWrapper: @@ -498,162 +429,6 @@ def get_obj(self, system_loader, *args, **kwargs): self.systemloader = system_loader return OpenMMSimulationWrapper(self, *args, **kwargs) - def rearrange_forces_implicit(self, system): - protein_index = set(self.config.systemloader.get_selection_protein()) - ligand_index = set(self.config.systemloader.get_selection_ligand()) - assert (len(protein_index.union(ligand_index)) == system.getNumParticles()) - nb_id = None - fb_id = None - for force_idnum, force in enumerate(system.getForces()): - if force.__class__.__name__ in ['CMMotionRemover']: # valence - force.setForceGroup(0) - elif force.__class__.__name__ in ['NonbondedForce']: - force.setForceGroup(1) - nb_id = force_idnum - elif force.__class__.__name__ in ['CustomGBForce']: - force.setForceGroup(1) - fb_id = force_idnum - - system.addForce(copy.deepcopy(system.getForce(nb_id))) - new_id = len(system.getForces()) - 1 - for ligand_atom in ligand_index: - system.getForce(new_id).setParticleParameters(ligand_atom, 0, 0, 0) - for i in range(system.getForce(new_id).getNumExceptions()): - data = system.getForce(new_id).getExceptionParameters(i) - if data[0] in ligand_index and data[1] in protein_index: - system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, 0, 0) - elif data[0] in protein_index and data[1] in ligand_index: - system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, 0, 0) - elif data[0] in ligand_index and data[1] in ligand_index: - system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, 0, 0) - system.getForce(new_id).setForceGroup(2) - - system.addForce(copy.deepcopy(system.getForce(fb_id))) - new_id = len(system.getForces()) - 1 - for ts, ligand_atom in enumerate(ligand_index): - idata = system.getForce(new_id).getParticleParameters(ligand_atom) - dl2 = list(idata) - dl2[0] = 0.0 - dl2 = tuple(dl2) - system.getForce(new_id).setParticleParameters(ligand_atom, dl2) - system.getForce(new_id).setForceGroup(2) - - system.addForce(copy.deepcopy(system.getForce(nb_id))) - new_id = len(system.getForces()) - 1 - for protein_atom in protein_index: - system.getForce(new_id).setParticleParameters(protein_atom, 0, 0, 0) - for i in range(system.getForce(new_id).getNumExceptions()): - data = system.getForce(new_id).getExceptionParameters(i) - if data[0] in ligand_index and data[1] in protein_index: - system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, 0, 0) - elif data[0] in protein_index and data[1] in ligand_index: - system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, 0, 0) - elif data[0] in protein_index and data[1] in protein_index: - system.getForce(new_id).setExceptionParameters(i, data[0], data[1], 0, 0, 0) - system.getForce(new_id).setForceGroup(3) - - system.addForce(copy.deepcopy(system.getForce(fb_id))) - new_id = len(system.getForces()) - 1 - for ts, protein_atom in enumerate(protein_index): - idata = system.getForce(new_id).getParticleParameters(protein_atom) - dl2 = list(idata) - dl2[0] = 0.0 - dl2 = tuple(dl2) - system.getForce(new_id).setParticleParameters(protein_atom, dl2) - system.getForce(new_id).setForceGroup(3) - - bad_ids = [] - - harmonic_bond_force_com = mm.HarmonicBondForce() - harmonic_bond_force_apo = mm.HarmonicBondForce() - harmonic_bond_force_lig = mm.HarmonicBondForce() - - periodic_torsion_force_com = mm.PeriodicTorsionForce() - periodic_torsion_force_apo = mm.PeriodicTorsionForce() - periodic_torsion_force_lig = mm.PeriodicTorsionForce() - - harmonic_angle_force_com = mm.HarmonicAngleForce() - harmonic_angle_force_apo = mm.HarmonicAngleForce() - harmonic_angle_force_lig = mm.HarmonicAngleForce() - - protein_index = set(self.config.systemloader.get_selection_protein()) - ligand_index = set(self.config.systemloader.get_selection_ligand()) - - for id_name, force in enumerate(system.getForces()): - if force.__class__.__name__ in ['HarmonicAngleForce']: - bad_ids.append(id_name) - for i in range(force.getNumAngles()): - args = force.getAngleParameters(i) - harmonic_angle_force_com.addAngle(*args) - if all(map(lambda pos_: pos_ in protein_index, args[:3])): - harmonic_angle_force_apo.addAngle(*args) - elif all(map(lambda pos_: pos_ in ligand_index, args[:3])): - harmonic_angle_force_lig.addAngle(*args) - else: - assert (False) - - elif force.__class__.__name__ in ['HarmonicBondForce']: - bad_ids.append(id_name) - for i in range(force.getNumBonds()): - args = force.getBondParameters(i) - harmonic_bond_force_com.addBond(*args) - if all(map(lambda pos_: pos_ in protein_index, args[:2])): - harmonic_bond_force_apo.addBond(*args) - elif all(map(lambda pos_: pos_ in ligand_index, args[:2])): - harmonic_bond_force_lig.addBond(*args) - else: - assert (False) - - elif force.__class__.__name__ in ['PeriodicTorsionForce']: - bad_ids.append(id_name) - for i in range(force.getNumTorsions()): - args = force.getTorsionParameters(i) - periodic_torsion_force_com.addTorsion(*args) - if all(map(lambda pos_: pos_ in protein_index, args[:4])): - periodic_torsion_force_apo.addTorsion(*args) - elif all(map(lambda pos_: pos_ in ligand_index, args[:4])): - periodic_torsion_force_lig.addTorsion(*args) - else: - assert (False) - - bad_ids.sort(reverse=True) - for bad_id in bad_ids: - system.removeForce(bad_id) - - fcount = len(system.getForces()) - system.addForce(harmonic_angle_force_com) - system.getForce(fcount).setForceGroup(1) - fcount += 1 - system.addForce(harmonic_angle_force_apo) - system.getForce(fcount).setForceGroup(2) - fcount += 1 - system.addForce(harmonic_angle_force_lig) - system.getForce(fcount).setForceGroup(3) - fcount += 1 - - system.addForce(periodic_torsion_force_com) - system.getForce(fcount).setForceGroup(1) - fcount += 1 - system.addForce(periodic_torsion_force_apo) - system.getForce(fcount).setForceGroup(2) - fcount += 1 - system.addForce(periodic_torsion_force_lig) - system.getForce(fcount).setForceGroup(3) - fcount += 1 - - system.addForce(harmonic_bond_force_com) - system.getForce(fcount).setForceGroup(1) - fcount += 1 - system.addForce(harmonic_bond_force_apo) - system.getForce(fcount).setForceGroup(2) - fcount += 1 - system.addForce(harmonic_bond_force_lig) - system.getForce(fcount).setForceGroup(3) - fcount += 1 - - system.addForce(mm.RMSDForce(self.config.systemloader.get_positions(), list(protein_index))) - system.getForce(fcount).setForceGroup(4) - def __init__(self, config_: Config, ln=None, prior_sim=None): """ @@ -663,13 +438,13 @@ def __init__(self, config_: Config, ln=None, prior_sim=None): self.config = config_ if ln is None: system = self.config.systemloader.get_system(self.config.parameters.createSystem) + prot_atoms = None else: system = self.config.systemloader.system + prot_atoms = md.Topology.from_openmm(self.topology).select("protein") + self.topology = self.config.systemloader.topology + self.explicit = self.config.systemloader.explicit - # self.rearrange_forces_implicit(system) - # integrator = integrators.LangevinIntegrator(splitting='V0 V1 R O R V1 V0', - # temperature=self.config.parameters.integrator_params['temperature'], - # timestep=self.config.parameters.integrator_params['timestep']) integrator = integrators.LangevinIntegrator(temperature=self.config.parameters.integrator_params['temperature'], timestep=self.config.parameters.integrator_params['timestep'], collision_rate=self.config.parameters.integrator_params[ @@ -681,20 +456,20 @@ def __init__(self, config_: Config, ln=None, prior_sim=None): if prior_sim is not None: prior_sim_vel = prior_sim.context.getState(getVelocities=True).getVelocities(asNumpy=True) del prior_sim - self.simulation = app.Simulation(self.config.systemloader.get_topology(), system, integrator, + self.simulation = app.Simulation(self.topology, system, integrator, self.config.parameters.platform, self.config.parameters.platform_config) - self.simulation.context.setPositions(self.config.systemloader.get_positions()) + self.simulation.context.setPositions(self.config.systemloader.positions) self.simulation.minimizeEnergy(self.config.parameters.minMaxIters) - protein_index = set(self.config.systemloader.get_selection_protein()) - # if prior_sim_vel is not None: - # self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) - # cur_vel = self.simulation.context.getState(getVelocities=True).getVelocities(asNumpy=True) - # for i in protein_index: - # cur_vel[i] = prior_sim_vel[i] - # self.simulation.context.setVelocities(cur_vel) - # else: - self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) + + if prot_atoms is not None: + self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) + cur_vel = self.simulation.context.getState(getVelocities=True).getVelocities(asNumpy=True) + for i in prot_atoms: + cur_vel[i] = prior_sim_vel[i] + self.simulation.context.setVelocities(cur_vel) + else: + self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) def translate(self, x, y, z, ligand_only=None, minimize=True): """ @@ -753,5 +528,37 @@ def get_pdb(self, file_name=None): return True def get_enthalpies(self, groups=None): - return self.simulation.context.getState(getEnergy=True, groups=groups).getPotentialEnergy().value_in_unit( - unit.kilojoule / unit.mole) + if not self.explicit: + return 0, 0, 0 + trajectory_positions = self.simulation.context.getState(getPositions=True).getPositions() + + if 'mmgbsa_contexts' not in self.__dict__: + self.mmgbsa_contexts = {} + self.mmgbsa_idx = {} + + traj = md.Topology.from_openmm(self.topology) + + seles = ["not (water or resn HOH or resn NA or resn CL)", "protein", "resn UNK or resn UNL"] + seles = zip(["com", "apo", "lig"], seles) + for phase, sele in seles: + idx = traj.select(sele) + self.mmgbsa_idx[phase] = idx + pos = trajectory_positions[idx] + topology = traj.subset(idx).to_openmm() + system = self.config.systemloader.openmm_system_generator.create_system(topology) + system.setDefaultPeriodicBoxVectors( + *self.config.systemloader.modeller.getTopology().getPeriodicBoxVectors()) + dummyIntegrator = mm.LangevinIntegrator(self.config.parameters.integrator_params['temperature'], + self.config.parameters.integrator_params['collision_rate'], + self.config.parameters.integrator_params['timestep']) + ctx = mm.Context(system, dummyIntegrator, mm.Platform.getPlatformByName('CPU')) + self.mmgbsa_contexts[phase] = ctx + # logger.log("Minimizing") + # mm.LocalEnergyMinimizer.minimize(ctx) + + values = {} + for phase in ['com', 'apo', 'lig']: + self.mmgbsa_contexts[phase].setPositions(trajectory_positions[self.mmgbsa_idx[phase]]) + values[phase] = self.mmgbsa_contexts[phase].getState(getEnergy=True).getPotentialEnergy().value_in_unit(unit.kilojoule / unit.mole) + + return values['com'], values['apo'], values['lig'] diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index d14120b..d6ee638 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -119,7 +119,6 @@ def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None): forcefield_kwargs=self.params, molecules=[self.mol], small_molecule_forcefield=small_molecule_forcefield, - cache='cache.db' ) else: self.openmm_system_generator.add_molecules([self.mol]) From 5e2d71db84c867500833dae9aa090c9f52d3e5d3 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 00:06:32 -0500 Subject: [PATCH 090/271] updated examples --- rlmm/environment/openmmEnv.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index f4fe95e..59d589d 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -150,13 +150,13 @@ def step(self, action, sim_steps=10): 'lig': np.zeros((self.samples_per_step))} for i in tqdm(range(self.samples_per_step), desc="running {} steps per sample".format(self.sim_steps)): self.openmm_simulation.run(self.sim_steps) - if not self.config.systemloader.explicit: + if self.config.systemloader.explicit: enthalpies['com'][i], enthalpies['apo'][i], enthalpies['lig'][i] = self.openmm_simulation.get_enthalpies() if i % self.movie_sample == 0: self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 - if not self.config.systemloader.explicit: + if self.config.systemloader.explicit: mmgbsa, err = self.mmgbsa(enthalpies) self.data['mmgbsa'].append((mmgbsa, err)) logger.log('mmgbsa', mmgbsa, err) @@ -199,14 +199,14 @@ def reset(self): pbar = tqdm(range(steps), desc="running {} steps per sample".format(self.sim_steps)) for i in pbar: self.openmm_simulation.run(self.sim_steps) - if not self.config.systemloader.explicit: + if self.config.systemloader.explicit: enthalpies['com'][i], enthalpies['apo'][i], enthalpies['lig'][i] = self.openmm_simulation.get_enthalpies() if i % ms == 0: self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 pbar.close() - if not self.config.systemloader.explicit: + if self.config.systemloader.explicit: logger.log('mmgbsa', self.mmgbsa(enthalpies)) with open('nb.pkl', 'wb') as f: pickle.dump(enthalpies, f) From 968d7515f9f2126d35ba9a7cfbaebd606b0c6353 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 00:21:28 -0500 Subject: [PATCH 091/271] updated examples --- rlmm/environment/openmmWrapper.py | 21 +++++++-------------- rlmm/utils/loggers.py | 16 +++++++++++----- 2 files changed, 18 insertions(+), 19 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index c9dbafe..a1e7275 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -138,9 +138,6 @@ def run(self, steps): :param steps: """ - # for j in range(self.config.ligand_pertubation_samples - 1): - # self.sampler.move.move_list[0].apply(self.sampler.thermodynamic_state, self.sampler.sampler_state) - # self.sampler.move.move_list[1].apply(self.sampler.thermodynamic_state, self.sampler.sampler_state) self.simulation.run(steps) def get_sim_time(self): @@ -171,12 +168,8 @@ def get_coordinates(self, index=0): traj = md.Trajectory(trajectory_positions, md.Topology.from_openmm(self.topology), unitcell_lengths=trajectory_box_lengths, unitcell_angles=trajectory_box_angles) - traj = traj.image_molecules(inplace=False) coords = traj.xyz.reshape((traj.n_atoms, 3)) - # self.subset_topology = traj.topology.subset(idx) - # pdb=md.formats.PDBTrajectoryFile("test_mdtraj.pdb", 'w') - # pdb.write(positions=coords, topology=traj.topology) else: coords = self.simulation.sampler_states[index].positions return coords @@ -200,8 +193,8 @@ def get_pdb(self, file_name=None, index=None): output.close() return True - def get_enthalpies(self, groups=None): - with self.logger("get_enthalpies") as logger: + def get_enthalpies(self): + with self.logger("get_enthalpies", enter_message=False) as logger: if not self.explicit: return 0, 0, 0 trajectory_positions = self.simulation.sampler_states[0].positions @@ -233,7 +226,7 @@ def get_enthalpies(self, groups=None): for phase in ['com', 'apo', 'lig']: self.mmgbsa_contexts[phase].setPositions(trajectory_positions[self.mmgbsa_idx[phase]]) values[phase] = self.mmgbsa_contexts[phase].getState(getEnergy=True).getPotentialEnergy().value_in_unit(unit.kilojoule / unit.mole) - logger.log(f"Computed energy for {phase}, {values[phase]}") + logger.log(f"Computed mmgbsa,", values['com'] - values['apo'] - values['lig'], values) return values['com'], values['apo'], values['lig'] @@ -306,8 +299,8 @@ def __init__(self, config_: Config, old_sampler_state=None): constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) if self.config.hybrid: - langevin_move_weighted = WeightedMove([(ghmc_move, 0.25), - (langevin_move, 0.75)]) + langevin_move_weighted = WeightedMove([(ghmc_move, 0.5), + (langevin_move, 0.5)]) sequence_move = SequenceMove([subset_move, subset_rot, langevin_move_weighted]) else: sequence_move = SequenceMove([langevin_move]) @@ -379,7 +372,7 @@ def get_pdb(self, file_name=None): return True def get_enthalpies(self, groups=None): - with self.logger("get_enthalpies") as logger: + with self.logger("get_enthalpies", enter_message=False) as logger: if not self.explicit: return 0, 0, 0 trajectory_positions = self.sampler.sampler_state.positions @@ -412,7 +405,7 @@ def get_enthalpies(self, groups=None): for phase in ['com', 'apo', 'lig']: self.mmgbsa_contexts[phase].setPositions(trajectory_positions[self.mmgbsa_idx[phase]]) values[phase] = self.mmgbsa_contexts[phase].getState(getEnergy=True).getPotentialEnergy().value_in_unit(unit.kilojoule / unit.mole) - logger.log(f"Computed energy for {phase}, {values[phase]}") + logger.log(f"Computed mmgbsa,", values['com'] - values['apo'] - values['lig'], values) return values['com'], values['apo'], values['lig'] diff --git a/rlmm/utils/loggers.py b/rlmm/utils/loggers.py index 36bcf83..77da63b 100644 --- a/rlmm/utils/loggers.py +++ b/rlmm/utils/loggers.py @@ -1,12 +1,16 @@ import sys -def make_message_writer(verbose, class_name_): +def make_message_writer(verbose_, class_name_): class MessageWriter(object): class_name = class_name_ - def __init__(self, method_name): - self.verbose = verbose + def __init__(self, method_name, verbose=None, enter_message=True): + if verbose is None: + self.verbose = verbose_ + else: + self.verbose = verbose self.method_name = method_name + self.enter_message = enter_message def log(self, *args, **kwargs): if self.verbose: @@ -27,10 +31,12 @@ def static_failure(cls, method_name, *args, exit_all=False, **kwargs): exit() def __enter__(self): - self.log("Entering") + if self.enter_message: + self.log("Entering") return self def __exit__(self, *args, **kwargs): - self.log("Exiting") + if self.enter_message: + self.log("Exiting") return MessageWriter \ No newline at end of file From 61011073ac21d7a74dc6c833c7a46e2c8473d4ce Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 00:27:20 -0500 Subject: [PATCH 092/271] updated examples --- rlmm/environment/openmmEnv.py | 8 +++++--- rlmm/environment/openmmWrapper.py | 2 -- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index 59d589d..9a4b6e8 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -148,14 +148,16 @@ def step(self, action, sim_steps=10): enthalpies = {'apo': np.zeros((self.samples_per_step)), 'com': np.zeros((self.samples_per_step)), 'lig': np.zeros((self.samples_per_step))} - for i in tqdm(range(self.samples_per_step), desc="running {} steps per sample".format(self.sim_steps)): + pbar = tqdm(range(self.samples_per_step), desc="running {} steps per sample".format(self.sim_steps)) + for i in pbar: self.openmm_simulation.run(self.sim_steps) if self.config.systemloader.explicit: enthalpies['com'][i], enthalpies['apo'][i], enthalpies['lig'][i] = self.openmm_simulation.get_enthalpies() - + pbar.set_postfix({"mmgbsa" : enthalpies['com'][i] - enthalpies['apo'][i] - enthalpies['lig'][i]}) if i % self.movie_sample == 0: self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 + pbar.close() if self.config.systemloader.explicit: mmgbsa, err = self.mmgbsa(enthalpies) self.data['mmgbsa'].append((mmgbsa, err)) @@ -201,7 +203,7 @@ def reset(self): self.openmm_simulation.run(self.sim_steps) if self.config.systemloader.explicit: enthalpies['com'][i], enthalpies['apo'][i], enthalpies['lig'][i] = self.openmm_simulation.get_enthalpies() - + pbar.set_postfix({"mmgbsa" : enthalpies['com'][i] - enthalpies['apo'][i] - enthalpies['lig'][i]}) if i % ms == 0: self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index a1e7275..c1f9af3 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -226,7 +226,6 @@ def get_enthalpies(self): for phase in ['com', 'apo', 'lig']: self.mmgbsa_contexts[phase].setPositions(trajectory_positions[self.mmgbsa_idx[phase]]) values[phase] = self.mmgbsa_contexts[phase].getState(getEnergy=True).getPotentialEnergy().value_in_unit(unit.kilojoule / unit.mole) - logger.log(f"Computed mmgbsa,", values['com'] - values['apo'] - values['lig'], values) return values['com'], values['apo'], values['lig'] @@ -405,7 +404,6 @@ def get_enthalpies(self, groups=None): for phase in ['com', 'apo', 'lig']: self.mmgbsa_contexts[phase].setPositions(trajectory_positions[self.mmgbsa_idx[phase]]) values[phase] = self.mmgbsa_contexts[phase].getState(getEnergy=True).getPotentialEnergy().value_in_unit(unit.kilojoule / unit.mole) - logger.log(f"Computed mmgbsa,", values['com'] - values['apo'] - values['lig'], values) return values['com'], values['apo'], values['lig'] From a20ae7f922ae047ee953c7eae4d8d72f6b204969 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 01:02:31 -0500 Subject: [PATCH 093/271] updated examples --- rlmm/environment/openmmWrapper.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index c1f9af3..d474fdd 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -131,7 +131,7 @@ def __init__(self, config_: Config, old_sampler_state=None): velocities = self.simulation.sampler_states[replica].velocities for prot_atom in prot_atoms: velocities[prot_atom] = past_sampler_state_velocities[replica][prot_atom] - self.simulation.sampler_states[replica].velocities(velocities) + self.simulation.sampler_states[replica].velocities = velocities def run(self, steps): """ @@ -311,7 +311,7 @@ def __init__(self, config_: Config, old_sampler_state=None): velocities = self.sampler.sampler_state.velocities for prot_atom in prot_atoms: velocities[prot_atom] = past_sampler_state_velocities[prot_atom] - self.sampler.sampler_state.velocities(velocities) + self.sampler.sampler_state.velocities = velocities def run(self, steps): """ From 8a05268dc88bf196f8e7a7e0254858ff71a143e7 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 01:12:57 -0500 Subject: [PATCH 094/271] updated examples --- rlmm/environment/openmmWrapper.py | 24 +++++++++++------------- 1 file changed, 11 insertions(+), 13 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index d474fdd..ebd48b4 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -11,7 +11,7 @@ from openmmtools import integrators from openmmtools import multistate from openmmtools.mcmc import WeightedMove, MCMCSampler, LangevinSplittingDynamicsMove, SequenceMove, \ - MCDisplacementMove, MCRotationMove, GHMCMove, LangevinDynamicsMove + MCDisplacementMove, MCRotationMove, HMCMove from openmmtools.states import ThermodynamicState, SamplerState from simtk import unit from simtk.openmm import app @@ -97,9 +97,8 @@ def __init__(self, config_: Config, old_sampler_state=None): subset_move = MCDisplacementMove(atom_subset=atoms, displacement_sigma=self.config.displacement_sigma * unit.angstrom) subset_rot = MCRotationMove(atom_subset=atoms) - ghmc_move = GHMCMove(timestep=self.config.parameters.integrator_params['timestep'], - n_steps=self.config.n_steps, - collision_rate=self.config.parameters.integrator_params['collision_rate']) + ghmc_move = HMCMove(timestep=self.config.parameters.integrator_params['timestep'], + n_steps=self.config.n_steps) langevin_move = LangevinSplittingDynamicsMove( timestep=self.config.parameters.integrator_params['timestep'], @@ -110,11 +109,11 @@ def __init__(self, config_: Config, old_sampler_state=None): constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) if self.config.hybrid: - langevin_move_weighted = WeightedMove([(ghmc_move, 0.25), - (langevin_move, 0.75)]) + langevin_move_weighted = WeightedMove([(ghmc_move, 0.5), + (langevin_move, 0.5)]) sequence_move = SequenceMove([subset_move, subset_rot, langevin_move_weighted]) else: - sequence_move = SequenceMove([langevin_move]) + sequence_move = SequenceMove([subset_move, subset_rot, langevin_move]) self.simulation = multistate.MultiStateSampler(mcmc_moves=sequence_move, number_of_iterations=np.inf) files = glob(self.config.tempdir + 'multistate_*.nc') @@ -285,9 +284,8 @@ def __init__(self, config_: Config, old_sampler_state=None): subset_move = MCDisplacementMove(atom_subset=atoms, displacement_sigma=self.config.displacement_sigma * unit.angstrom) subset_rot = MCRotationMove(atom_subset=atoms) - ghmc_move = GHMCMove(timestep=self.config.parameters.integrator_params['timestep'], - n_steps=self.config.n_steps, - collision_rate=self.config.parameters.integrator_params['collision_rate']) + ghmc_move = HMCMove(timestep=self.config.parameters.integrator_params['timestep'], + n_steps=self.config.n_steps) langevin_move = LangevinSplittingDynamicsMove( timestep=self.config.parameters.integrator_params['timestep'], @@ -298,11 +296,11 @@ def __init__(self, config_: Config, old_sampler_state=None): constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) if self.config.hybrid: - langevin_move_weighted = WeightedMove([(ghmc_move, 0.5), - (langevin_move, 0.5)]) + langevin_move_weighted = WeightedMove([(ghmc_move, 0.9), + (langevin_move, 0.1)]) sequence_move = SequenceMove([subset_move, subset_rot, langevin_move_weighted]) else: - sequence_move = SequenceMove([langevin_move]) + sequence_move = SequenceMove([subset_move, subset_rot, langevin_move]) self.sampler = MCMCSampler(thermodynamic_state, sampler_state, move=sequence_move) self.sampler.minimize(max_iterations=self.config.parameters.minMaxIters) From 312d438aff0aadfd55b817c517ba8eaf5fe103f7 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 01:27:01 -0500 Subject: [PATCH 095/271] updated examples --- rlmm/environment/openmmEnv.py | 21 +++++++++++++++------ 1 file changed, 15 insertions(+), 6 deletions(-) diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index 9a4b6e8..20f5044 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -79,7 +79,8 @@ def __init__(self, config_: Config, ): 'pscores': [0], 'iscores': [0], 'hscores': [0], - 'actions': [self.systemloader.inital_ligand_smiles] + 'actions': [self.systemloader.inital_ligand_smiles], + 'times' : [] } def setup_action_space(self): @@ -151,9 +152,11 @@ def step(self, action, sim_steps=10): pbar = tqdm(range(self.samples_per_step), desc="running {} steps per sample".format(self.sim_steps)) for i in pbar: self.openmm_simulation.run(self.sim_steps) + self.sim_time += self.sim_steps * self.openmm_simulation.get_sim_time() + if self.config.systemloader.explicit: enthalpies['com'][i], enthalpies['apo'][i], enthalpies['lig'][i] = self.openmm_simulation.get_enthalpies() - pbar.set_postfix({"mmgbsa" : enthalpies['com'][i] - enthalpies['apo'][i] - enthalpies['lig'][i]}) + pbar.set_postfix({"sim_time":self.sim_time, "mmgbsa" : enthalpies['com'][i] - enthalpies['apo'][i] - enthalpies['lig'][i]}) if i % self.movie_sample == 0: self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 @@ -161,6 +164,7 @@ def step(self, action, sim_steps=10): if self.config.systemloader.explicit: mmgbsa, err = self.mmgbsa(enthalpies) self.data['mmgbsa'].append((mmgbsa, err)) + self.data['times'].append(self.sim_time) logger.log('mmgbsa', mmgbsa, err) else: @@ -180,6 +184,7 @@ def reset(self): from tqdm import tqdm with self.logger("reset") as logger: + self.sim_time = 0 * unit.nano self.action.setup(self.config.systemloader.ligand_file_name) self.openmm_simulation = self.config.openmmWrapper.get_obj(self.systemloader) @@ -201,17 +206,21 @@ def reset(self): pbar = tqdm(range(steps), desc="running {} steps per sample".format(self.sim_steps)) for i in pbar: self.openmm_simulation.run(self.sim_steps) + self.sim_time += self.sim_steps * self.openmm_simulation.get_sim_time() if self.config.systemloader.explicit: enthalpies['com'][i], enthalpies['apo'][i], enthalpies['lig'][i] = self.openmm_simulation.get_enthalpies() - pbar.set_postfix({"mmgbsa" : enthalpies['com'][i] - enthalpies['apo'][i] - enthalpies['lig'][i]}) + pbar.set_postfix({"sim_time":self.sim_time, "mmgbsa" : enthalpies['com'][i] - enthalpies['apo'][i] - enthalpies['lig'][i]}) if i % ms == 0: self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) self.out_number += 1 pbar.close() if self.config.systemloader.explicit: - logger.log('mmgbsa', self.mmgbsa(enthalpies)) - with open('nb.pkl', 'wb') as f: - pickle.dump(enthalpies, f) + mmgbsa, err= self.mmgbsa(enthalpies) + logger.log('mmgbsa',mmgbsa, err) + self.data['mmgbsa'].append((mmgbsa, err)) + self.data['times'].append(self.sim_time) + + return self.get_obs() def render(self, mode='human', close=False): From 5cb50439102732e5f49ffbc2e757002507c43c83 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 01:29:38 -0500 Subject: [PATCH 096/271] updated examples --- rlmm/environment/openmmWrapper.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index ebd48b4..843e7ee 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -11,7 +11,7 @@ from openmmtools import integrators from openmmtools import multistate from openmmtools.mcmc import WeightedMove, MCMCSampler, LangevinSplittingDynamicsMove, SequenceMove, \ - MCDisplacementMove, MCRotationMove, HMCMove + MCDisplacementMove, MCRotationMove, HMCMove,GHMCMove from openmmtools.states import ThermodynamicState, SamplerState from simtk import unit from simtk.openmm import app @@ -284,8 +284,9 @@ def __init__(self, config_: Config, old_sampler_state=None): subset_move = MCDisplacementMove(atom_subset=atoms, displacement_sigma=self.config.displacement_sigma * unit.angstrom) subset_rot = MCRotationMove(atom_subset=atoms) - ghmc_move = HMCMove(timestep=self.config.parameters.integrator_params['timestep'], - n_steps=self.config.n_steps) + ghmc_move = GHMCMove(timestep=self.config.parameters.integrator_params['timestep'], + n_steps=self.config.n_steps, + collision_rate=self.config.parameters.integrator_params['collision_rate']) langevin_move = LangevinSplittingDynamicsMove( timestep=self.config.parameters.integrator_params['timestep'], From 0d691b77894098327067bff442dd7b9de9f95d11 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 01:29:52 -0500 Subject: [PATCH 097/271] updated examples --- rlmm/environment/openmmWrapper.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 843e7ee..cf6705a 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -297,8 +297,8 @@ def __init__(self, config_: Config, old_sampler_state=None): constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) if self.config.hybrid: - langevin_move_weighted = WeightedMove([(ghmc_move, 0.9), - (langevin_move, 0.1)]) + langevin_move_weighted = WeightedMove([(ghmc_move, 0.5), + (langevin_move, 0.5)]) sequence_move = SequenceMove([subset_move, subset_rot, langevin_move_weighted]) else: sequence_move = SequenceMove([subset_move, subset_rot, langevin_move]) From 97541de868c691d55459035c559a828956684444 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 01:32:48 -0500 Subject: [PATCH 098/271] updated examples --- rlmm/environment/openmmEnv.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index 20f5044..369b699 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -184,7 +184,7 @@ def reset(self): from tqdm import tqdm with self.logger("reset") as logger: - self.sim_time = 0 * unit.nano + self.sim_time = 0 * unit.nanosecond self.action.setup(self.config.systemloader.ligand_file_name) self.openmm_simulation = self.config.openmmWrapper.get_obj(self.systemloader) From 30650cfb087c314d48fb4c1f026fd004fadc2428 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 01:48:58 -0500 Subject: [PATCH 099/271] updated examples --- rlmm/environment/actions.py | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index 3199652..30f11bf 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -183,7 +183,7 @@ def __call__(self, new_smile): tautomer_options = oequacpac.OETautomerOptions() tautomer_options.SetMaxTautomersGenerated(4096) - tautomer_options.SetMaxTautomersToReturn(16) + tautomer_options.SetMaxTautomersToReturn(128) tautomer_options.SetCarbonHybridization(True) tautomer_options.SetMaxZoneSize(50) tautomer_options.SetApplyWarts(True) @@ -192,6 +192,7 @@ def __call__(self, new_smile): omegaOpts = oeomega.OEOmegaOptions(oeomega.OEOmegaSampling_Pose) omegaOpts.SetStrictAtomTypes(False) + omegaOpts.SetStrictStereo(False) omegaOpts.SetSampleHydrogens(True) omegaOpts.SetMaxSearchTime(30) omegaOpts.SetFixDeleteH(True) @@ -209,17 +210,16 @@ def __call__(self, new_smile): for fitmol in fitfs.GetOEMols(): logger.log("Getting mol from fitfs") - for enantiomer in oeomega.OEFlipper(fitmol, 6, False): - logger.log("got enantiomer") - for tautomer in oequacpac.OEGetReasonableTautomers(enantiomer, tautomer_options, pKa_norm): - logger.log("got tautomer") - - tautomer = oechem.OEMol(tautomer) - ret_code = omega.Build(tautomer) + for tautomer in oequacpac.OEGetReasonableTautomers(fitmol, tautomer_options, pKa_norm): + logger.log("got tautomer") + for enantiomer in oeomega.OEFlipper(tautomer, 4, False): + logger.log("got enantiomer") + enantiomer = oechem.OEMol(enantiomer) + ret_code = omega.Build(enantiomer) if ret_code != oeomega.OEOmegaReturnCode_Success: logger.error("got oemeg_failed", oeomega.OEGetOmegaError(ret_code)) else: - rocs.AddMolecule(oechem.OEMol(tautomer)) + rocs.AddMolecule(oechem.OEMol(enantiomer)) for res in rocs.Overlay(self.refmol): outmol = oechem.OEMol(res.GetOverlayConf()) From 139330317ed874619731c4a956dd668ca60eee59 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 02:06:23 -0500 Subject: [PATCH 100/271] updated examples --- rlmm/environment/actions.py | 15 +++++++-------- 1 file changed, 7 insertions(+), 8 deletions(-) diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index 30f11bf..2e7bc27 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -149,17 +149,16 @@ def from_oemol(self, from_oemol): options.SetMaxHits(10000) rocs = oeshape.OEROCS(options) - for enantiomer in oeomega.OEFlipper(from_oemol, 6, False): - logger.log("got enantiomer") - for tautomer in oequacpac.OEGetReasonableTautomers(enantiomer, tautomer_options, pKa_norm): - logger.log("got tautomer") - - tautomer = oechem.OEMol(tautomer) - ret_code = omega.Build(tautomer) + for tautomer in oequacpac.OEGetReasonableTautomers(from_oemol, tautomer_options, pKa_norm): + logger.log("got tautomer") + for enantiomer in oeomega.OEFlipper(tautomer, 4, False): + logger.log("got enantiomer") + enantiomer = oechem.OEMol(enantiomer) + ret_code = omega.Build(enantiomer) if ret_code != oeomega.OEOmegaReturnCode_Success: logger.error("got oemeg_failed", oeomega.OEGetOmegaError(ret_code)) else: - rocs.AddMolecule(oechem.OEMol(tautomer)) + rocs.AddMolecule(oechem.OEMol(enantiomer)) for res in rocs.Overlay(self.refmol): outmol = oechem.OEMol(res.GetOverlayConf()) From c4773bd9a73edcf0726beb38fc2eb4dafe5f247a Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 17:51:14 -0500 Subject: [PATCH 101/271] updated examples --- rlmm/environment/openmmEnv.py | 17 +++++++++++----- rlmm/environment/openmmWrapper.py | 32 +++++++++++++++++++++++++++++-- 2 files changed, 42 insertions(+), 7 deletions(-) diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index 369b699..e05eff1 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -80,7 +80,10 @@ def __init__(self, config_: Config, ): 'iscores': [0], 'hscores': [0], 'actions': [self.systemloader.inital_ligand_smiles], - 'times' : [] + 'times' : [], + 'movie_nbforce' : [], + 'movie_time' : [], + 'movie_mmbgsa' : [] } def setup_action_space(self): @@ -143,8 +146,7 @@ def step(self, action, sim_steps=10): self.data['actions'].append(action) with self.logger("step") as logger: - self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) - self.out_number += 1 + enthalpies = {'apo': np.zeros((self.samples_per_step)), 'com': np.zeros((self.samples_per_step)), @@ -159,6 +161,9 @@ def step(self, action, sim_steps=10): pbar.set_postfix({"sim_time":self.sim_time, "mmgbsa" : enthalpies['com'][i] - enthalpies['apo'][i] - enthalpies['lig'][i]}) if i % self.movie_sample == 0: self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) + self.data['movie_nbforce'].append(self.openmm_simulation.get_nb_matrix()) + self.data['movie_mmgbsa'].append(enthalpies['com'][i]- enthalpies['apo'][i]- enthalpies['lig'][i] ) + self.data['movie_time'].append(self.sim_time) self.out_number += 1 pbar.close() if self.config.systemloader.explicit: @@ -197,9 +202,8 @@ def reset(self): steps = self.samples_per_step ms = int(steps / self.config.movie_frames) - self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) - self.out_number += 1 + enthalpies = {'apo': np.zeros((steps)), 'com': np.zeros((steps)), 'lig': np.zeros((steps))} @@ -212,6 +216,9 @@ def reset(self): pbar.set_postfix({"sim_time":self.sim_time, "mmgbsa" : enthalpies['com'][i] - enthalpies['apo'][i] - enthalpies['lig'][i]}) if i % ms == 0: self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) + self.data['movie_nbforce'].append(self.openmm_simulation.get_nb_matrix()) + self.data['movie_mmgbsa'].append(enthalpies['com'][i]- enthalpies['apo'][i]- enthalpies['lig'][i] ) + self.data['movie_time'].append(self.sim_time) self.out_number += 1 pbar.close() if self.config.systemloader.explicit: diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index cf6705a..75aba2b 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -311,6 +311,7 @@ def __init__(self, config_: Config, old_sampler_state=None): for prot_atom in prot_atoms: velocities[prot_atom] = past_sampler_state_velocities[prot_atom] self.sampler.sampler_state.velocities = velocities + self.setup_component_contexts() def run(self, steps): """ @@ -369,8 +370,21 @@ def get_pdb(self, file_name=None): output.close() return True - def get_enthalpies(self, groups=None): - with self.logger("get_enthalpies", enter_message=False) as logger: + + def get_nb_matrix(self, groups=None): + with self.logger("get_nb_matrix", enter_message=False) as logger: + if 'mmgbsa_contexts' not in self.__dict__: + logger.failure("MMGBSA_CONTEXT NOT SET BUT GET_ENTHAPALIES CALLED", exit_all=True) + + ctx = cache.global_context_cache.get_context(self.sampler.thermodynamic_state)[0] + forces = ctx.getState(getForces=True).getForces(asNumpy=True) + + + + return {'apo' : forces[self.mmgbsa_idx['apo'], 'lig' : forces[self.mmgbsa_idx['lig']]]} + + def setup_component_contexts(self): + with self.logger("setup_component_contexts", enter_message=True) as logger: if not self.explicit: return 0, 0, 0 trajectory_positions = self.sampler.sampler_state.positions @@ -399,6 +413,20 @@ def get_enthalpies(self, groups=None): ctx = mm.Context(system, dummyIntegrator, mm.Platform.getPlatformByName('CPU')) self.mmgbsa_contexts[phase] = ctx + def get_mmgbsa(self): + com, lig, apo = self.get_enthalpies() + return com - lig - apo + + + def get_enthalpies(self, groups=None): + with self.logger("get_enthalpies", enter_message=False) as logger: + if 'mmgbsa_contexts' not in self.__dict__: + logger.error("MMGBSA_CONTEXT NOT SET BUT GET_ENTHAPALIES CALLED") + return 0, 0, 0 + if not self.explicit: + return 0, 0, 0 + trajectory_positions = self.sampler.sampler_state.positions + values = {} for phase in ['com', 'apo', 'lig']: self.mmgbsa_contexts[phase].setPositions(trajectory_positions[self.mmgbsa_idx[phase]]) From 6e24b4064834e525af3e13f5db37cbd333fe8ff4 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 19:16:37 -0500 Subject: [PATCH 102/271] updated examples --- rlmm/rl/Expert.py | 24 ++++++++++++++---------- 1 file changed, 14 insertions(+), 10 deletions(-) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index c194506..6668135 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -77,7 +77,7 @@ def choose_action(self, pdb_string): class ExpertPolicy: - def __init__(self, env, sort='dscores', return_docked_pose=False, num_returns=-1, orig_pdb=None, useHybrid=True): + def __init__(self, env, sort='dscores', return_docked_pose=False, num_returns=-1, orig_pdb=None, useHybrid=False, trackHScores=True): self.logger = make_message_writer(env.verbose, self.__class__.__name__) with self.logger("__init__") as logger: self.sort = sort @@ -88,7 +88,8 @@ def __init__(self, env, sort='dscores', return_docked_pose=False, num_returns=-1 self.orig_pdb = orig_pdb self.start_dobj = None self.start_receptor = None - + self.track_hscores = trackHScores + assert( not (not self.track_hscores and self.sort == 'hscores')) self.past_receptors = [] self.past_dockobjs = [] self.past_coordinates = [] @@ -156,11 +157,12 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos newmol2 = oechem.OEMol(new_mol) self.start_dobj.DockMultiConformerMolecule(dockedpose2, newmol2, 1) ds_start = dockedpose2.GetEnergy() - for olddobj in self.past_dockobjs: - dockedpose2 = oechem.OEMol() - newmol2 = oechem.OEMol(new_mol) - olddobj.DockMultiConformerMolecule(dockedpose2, newmol2, 1) - ds_old.append(dockedpose2.GetEnergy()) + if self.track_hscores: + for olddobj in self.past_dockobjs: + dockedpose2 = oechem.OEMol() + newmol2 = oechem.OEMol(new_mol) + olddobj.DockMultiConformerMolecule(dockedpose2, newmol2, 1) + ds_old.append(dockedpose2.GetEnergy()) new_mol2 = oechem.OEMol(new_mol) oechem.OEAssignAromaticFlags(new_mol) @@ -173,7 +175,9 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos new_mol, oechem.OESMILESFlag_DEFAULT | oechem.OESMILESFlag_Hydrogens | oechem.OESMILESFlag_Isotopes | oechem.OESMILESFlag_BondStereo | oechem.OESMILESFlag_AtomStereo) - ds_old_scores.append(ds_old) + + if self.track_hscores: + ds_old_scores.append(ds_old) ds_start_scores.append(ds_start) dscores.append(ds) pscores.append(ps) @@ -190,7 +194,6 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos traceback.print_tb(p.__traceback__) continue - hscores = [np.mean(np.clip(scoreset, None, 0)) for scoreset in ds_old_scores] self.past_dockobjs.append(dockobj) self.past_receptors.append(receptor) @@ -205,6 +208,7 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos order = np.argsort(ds_start_scores) logger.log([ds_start_scores[i] for i in order]) elif self.sort == 'hscores': + hscores = [np.quantile(np.clip(scoreset, None, 0), 0.) for scoreset in ds_old_scores] order = np.argsort(hscores) logger.log([hscores[i] for i in order]) else: @@ -213,7 +217,7 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos self.env.data['dscores'].append(dscores) self.env.data['pscores'].append(pscores) self.env.data['iscores'].append(ds_start_scores) - self.env.data['hscores'].append(hscores) + self.env.data['hscores'].append(ds_old_scores) data = [data[i] for i in order] return data From f3f76e6172c407f317b45a1230ac4a6d381e7fa5 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 19:18:12 -0500 Subject: [PATCH 103/271] updated examples --- rlmm/environment/openmmWrapper.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 75aba2b..4577341 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -381,7 +381,7 @@ def get_nb_matrix(self, groups=None): - return {'apo' : forces[self.mmgbsa_idx['apo'], 'lig' : forces[self.mmgbsa_idx['lig']]]} + return {'apo' : forces[self.mmgbsa_idx['apo']], 'lig' : forces[self.mmgbsa_idx['lig']]} def setup_component_contexts(self): with self.logger("setup_component_contexts", enter_message=True) as logger: From 03ae5ddbf0fd5ae0e722e70d8486e02b4c90d560 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 19:20:04 -0500 Subject: [PATCH 104/271] updated examples --- rlmm/environment/openmmEnv.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index e05eff1..14305d0 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -83,7 +83,7 @@ def __init__(self, config_: Config, ): 'times' : [], 'movie_nbforce' : [], 'movie_time' : [], - 'movie_mmbgsa' : [] + 'movie_mmgbsa' : [] } def setup_action_space(self): From 3bbc10cccb7d080386b9ad18e0f2236ef8ba973b Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 19:38:49 -0500 Subject: [PATCH 105/271] updated examples --- rlmm/environment/openmmWrapper.py | 52 +++++++++++++++++++++++++++++-- 1 file changed, 49 insertions(+), 3 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 4577341..c184775 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -2,7 +2,7 @@ import math from glob import glob from io import StringIO - +import sys import mdtraj as md import mdtraj.utils as mdtrajutils import numpy as np @@ -258,25 +258,29 @@ def __init__(self, config_: Config, old_sampler_state=None): self.explicit = self.config.systemloader.explicit if self.config.systemloader.system is None: system = self.config.systemloader.get_system(self.config.parameters.createSystem) + self.system = system self.topology = self.config.systemloader.topology cache.global_context_cache.set_platform(self.config.parameters.platform, self.config.parameters.platform_config) cache.global_context_cache.time_to_live = 10 prot_atoms = None + positions, velocities = self.warmup(copy.deepcopy(system)) + else: system = self.config.systemloader.system + self.system = system self.topology = self.config.systemloader.topology past_sampler_state_velocities = old_sampler_state.sampler.sampler_state.velocities prot_atoms = md.Topology.from_openmm(self.topology).select("protein") - + positions, velocities = self.config.systemloader.get_positions(), None thermodynamic_state = ThermodynamicState(system=system, temperature=self.config.parameters.integrator_params[ 'temperature'], pressure=1.0 * unit.atmosphere if self.config.systemloader.explicit else None) - sampler_state = SamplerState(positions=self.config.systemloader.get_positions(), + sampler_state = SamplerState(positions=positions,velocities=velocities, box_vectors=self.config.systemloader.boxvec) atoms = md.Topology.from_openmm(self.topology).select("resn UNK or resn UNL") @@ -313,6 +317,48 @@ def __init__(self, config_: Config, old_sampler_state=None): self.sampler.sampler_state.velocities = velocities self.setup_component_contexts() + def warmup(self, system): + from parmed.openmm import load_topology + old_masses = {} + structure = load_topology(self.topology, system, box=self.config.systemloader.boxvec) + total_mass = sum(structure.parm_data['MASS']) * unit.dalton + for i, atom in enumerate(structure.atoms): + if atom.residue.name in ('WAT', 'HOH'): + continue # Skip these atoms + if atom.name in ('Cl-', 'Na+'): + continue + old_masses[i] = system.getParticleMass(i) + system.setParticleMass(i, 0 * unit.dalton) + + integrator = mm.LangevinIntegrator(310.15 * unit.kelvin, 1.0 / unit.picoseconds, + 2.0 * unit.femtoseconds) + integrator.setConstraintTolerance(0.00001) + system.addForce(mm.MonteCarloBarostat(1 * unit.atmospheres, 310.15 * unit.kelvin, + 25)) + + platform = mm.Platform.getPlatformByName('CUDA') + properties = {'CudaPrecision': 'mixed'} + simulation = app.Simulation(self.topology, system, integrator, platform, + properties) + simulation.context.setPositions(self.config.systemloader.get_positions()) + + print('Minimizing...') + simulation.minimizeEnergy() + + simulation.context.setVelocitiesToTemperature(310.15 * unit.kelvin) + print('Equilibrating...') + simulation.step(100) + + simulation.reporters.append(app.StateDataReporter(sys.stdout, 1000, step=True, + potentialEnergy=True, temperature=True, progress=True, + remainingTime=True, + speed=True, totalSteps=1000, separator='\t')) + + simulation.step(1000) + ctx = simulation.context.getState(getPositions=True, getVelocities=True) + return ctx.getPositions(), ctx.getVelocities() + + def run(self, steps): """ From 043d9eef5b67f90798bce60fc2a92d294cb423cc Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 19:40:24 -0500 Subject: [PATCH 106/271] updated examples --- rlmm/environment/openmmWrapper.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index c184775..bbd5eb5 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -320,7 +320,7 @@ def __init__(self, config_: Config, old_sampler_state=None): def warmup(self, system): from parmed.openmm import load_topology old_masses = {} - structure = load_topology(self.topology, system, box=self.config.systemloader.boxvec) + structure = load_topology(self.topology, system) total_mass = sum(structure.parm_data['MASS']) * unit.dalton for i, atom in enumerate(structure.atoms): if atom.residue.name in ('WAT', 'HOH'): From 7668253496a92452bb932753e1453fd0dd065827 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 19:47:10 -0500 Subject: [PATCH 107/271] updated examples --- rlmm/environment/openmmWrapper.py | 17 +++++++---------- 1 file changed, 7 insertions(+), 10 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index bbd5eb5..fc96f03 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -318,18 +318,15 @@ def __init__(self, config_: Config, old_sampler_state=None): self.setup_component_contexts() def warmup(self, system): - from parmed.openmm import load_topology - old_masses = {} - structure = load_topology(self.topology, system) - total_mass = sum(structure.parm_data['MASS']) * unit.dalton - for i, atom in enumerate(structure.atoms): - if atom.residue.name in ('WAT', 'HOH'): + topology = md.Topology.from_openmm(self.topology) + cs = 0 + for i, atom in enumerate(topology.atoms): + if atom.residue.name.lower() in ['hoh', 'cl', 'na']: continue # Skip these atoms - if atom.name in ('Cl-', 'Na+'): - continue - old_masses[i] = system.getParticleMass(i) + cs += 1 system.setParticleMass(i, 0 * unit.dalton) - + print("CS", cs) + exit() integrator = mm.LangevinIntegrator(310.15 * unit.kelvin, 1.0 / unit.picoseconds, 2.0 * unit.femtoseconds) integrator.setConstraintTolerance(0.00001) From 35ff093cb2b5f67860df039315c2920757d35e79 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 19:48:15 -0500 Subject: [PATCH 108/271] updated examples --- rlmm/environment/openmmWrapper.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index fc96f03..7b0edeb 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -325,8 +325,6 @@ def warmup(self, system): continue # Skip these atoms cs += 1 system.setParticleMass(i, 0 * unit.dalton) - print("CS", cs) - exit() integrator = mm.LangevinIntegrator(310.15 * unit.kelvin, 1.0 / unit.picoseconds, 2.0 * unit.femtoseconds) integrator.setConstraintTolerance(0.00001) From 5d2f1ea3baef38b5cbc392d20abd40ac09e55a08 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 20:12:13 -0500 Subject: [PATCH 109/271] updated examples --- rlmm/environment/openmmWrapper.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 7b0edeb..c5d3dc8 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -349,7 +349,7 @@ def warmup(self, system): remainingTime=True, speed=True, totalSteps=1000, separator='\t')) - simulation.step(1000) + simulation.step(5000000) ctx = simulation.context.getState(getPositions=True, getVelocities=True) return ctx.getPositions(), ctx.getVelocities() From 8decfce43545fc95f4dd617134d919ff6a0a4156 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 20:14:38 -0500 Subject: [PATCH 110/271] updated examples --- rlmm/environment/openmmWrapper.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index c5d3dc8..cf3f696 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -344,10 +344,10 @@ def warmup(self, system): print('Equilibrating...') simulation.step(100) - simulation.reporters.append(app.StateDataReporter(sys.stdout, 1000, step=True, - potentialEnergy=True, temperature=True, progress=True, + simulation.reporters.append(app.StateDataReporter(sys.stdout, 10000, step=True, + potentialEnergy=False, temperature=False, progress=True, remainingTime=True, - speed=True, totalSteps=1000, separator='\t')) + speed=True, totalSteps=5000000, separator='\t')) simulation.step(5000000) ctx = simulation.context.getState(getPositions=True, getVelocities=True) From b7a01b4411dbb56ec824c14b24ce7876bdb56461 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 20:37:56 -0500 Subject: [PATCH 111/271] updated examples --- rlmm/environment/openmmWrapper.py | 62 +++++++++++++++++++------------ rlmm/environment/systemloader.py | 57 ++++++++++++++++++++++++---- 2 files changed, 87 insertions(+), 32 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index cf3f696..59a707d 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -1,3 +1,5 @@ +from __future__ import annotations + import copy import math from glob import glob @@ -22,6 +24,7 @@ class SystemParams(Config): def __init__(self, config_dict): + self.createSystem = None self.platform = None self.minMaxIters = None self.integrator_setConstraintTolerance = None @@ -38,10 +41,26 @@ def __init__(self, config_dict): exec('config_dict[k] = ' + str(v)) self.__dict__.update(config_dict) + def update_params(self, left ): + params = copy.deepcopy(self) + if left.platform is not None: + params.platform = left.platform + if left.platform_config is not None: + params.platform_config.update(left.platform_config) + if left.integrator_params is not None: + params.integrator_params.update(left.integrator_params) + if left.createSystem is not None: + params.createSystem.update(left.createSystem) + if left.integrator_setConstraintTolerance is not None: + params.integrator_setConstraintTolerance = left.integrator_setConstraintTolerance + return params + + class MCMCReplicaOpenMMSimulationWrapper: class Config(Config): def __init__(self, args): + self.tempdir = None self.hybrid = None self.ligand_pertubation_samples = None self.displacement_sigma = None @@ -238,6 +257,10 @@ def __init__(self, args): self.verbose = None self.n_steps = None self.parameters = SystemParams(args['params']) + self.warmupparameters = None + if "warmupparams" in args: + self.warmupparameters = self.parameters.update_params(args['warmupparams']) + self.systemloader = None if args is not None: self.__dict__.update(args) @@ -265,7 +288,7 @@ def __init__(self, config_: Config, old_sampler_state=None): self.config.parameters.platform_config) cache.global_context_cache.time_to_live = 10 prot_atoms = None - positions, velocities = self.warmup(copy.deepcopy(system)) + positions, velocities = self.warmup(self.config.systemloader.get_warmup_system(self.config.warmupparameters.createSystem)) else: system = self.config.systemloader.system @@ -318,34 +341,25 @@ def __init__(self, config_: Config, old_sampler_state=None): self.setup_component_contexts() def warmup(self, system): - topology = md.Topology.from_openmm(self.topology) - cs = 0 - for i, atom in enumerate(topology.atoms): - if atom.residue.name.lower() in ['hoh', 'cl', 'na']: - continue # Skip these atoms - cs += 1 - system.setParticleMass(i, 0 * unit.dalton) - integrator = mm.LangevinIntegrator(310.15 * unit.kelvin, 1.0 / unit.picoseconds, - 2.0 * unit.femtoseconds) - integrator.setConstraintTolerance(0.00001) - system.addForce(mm.MonteCarloBarostat(1 * unit.atmospheres, 310.15 * unit.kelvin, - 25)) - - platform = mm.Platform.getPlatformByName('CUDA') - properties = {'CudaPrecision': 'mixed'} - simulation = app.Simulation(self.topology, system, integrator, platform, - properties) + + integrator = mm.LangevinIntegrator(self.config.warmupparameters.integrator_params['temperature'], + self.config.warmupparameters.integrator_params['collision_rate'], + self.config.warmupparameters.integrator_params['timestep']) + + integrator.setConstraintTolerance(self.config.warmupparameters.integrator_setConstraintTolerance) + system.addForce(mm.MonteCarloBarostat(1 * unit.atmospheres, self.config.warmupparameters.integrator_params['temperature'], + 100)) + + simulation = app.Simulation(self.topology, system, integrator, self.config.warmupparameters.platform, + self.config.warmupparameters.platform_config) simulation.context.setPositions(self.config.systemloader.get_positions()) - print('Minimizing...') simulation.minimizeEnergy() - simulation.context.setVelocitiesToTemperature(310.15 * unit.kelvin) - print('Equilibrating...') - simulation.step(100) + simulation.context.setVelocitiesToTemperature(self.config.warmupparameters.integrator_params['temperature']) - simulation.reporters.append(app.StateDataReporter(sys.stdout, 10000, step=True, - potentialEnergy=False, temperature=False, progress=True, + simulation.reporters.append(app.StateDataReporter(sys.stdout, 100000, step=True, + potentialEnergy=True, temperature=True, progress=True, remainingTime=True, speed=True, totalSteps=5000000, separator='\t')) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index d6ee638..26cc142 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -110,7 +110,34 @@ def __init__(self, config_: Config): def get_mobile(self): return len(self.pdb.positions) - def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None): + def __setup_system_ex_warmup(self): + import mdtraj as md + with self.logger("__setup_system_ex_warmup") as logger: + amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml'] + small_molecule_forcefield = 'openff-1.1.0' + openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, + forcefield_kwargs=self.warmupparams, + molecules=[self.mol], + small_molecule_forcefield=small_molecule_forcefield, + ) + + boxvec = self.boxvec + system = openmm_system_generator.create_system(self.topology) + system.setDefaultPeriodicBoxVectors(*boxvec) + + topology = md.Topology.from_openmm(self.topology) + cs = 0 + for i, atom in enumerate(topology.atoms): + if atom.residue.name.lower() in ['hoh', 'cl', 'na']: + continue # Skip these atoms + cs += 1 + system.setParticleMass(i, 0 * unit.dalton) + + + + return system, self.topology, self.positions + + def __setup_system_ex(self): with self.logger("__setup_system_ex") as logger: if "openmm_system_generator" not in self.__dict__: amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml'] @@ -180,7 +207,7 @@ def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p subprocess.run(f'pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry', shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) except subprocess.CalledProcessError as e: - logger.log("Known bug, pdb4amber returns error when there was no error", e.output) + logger.error("Known bug, pdb4amber returns error when there was no error", e.output) pass # Wrap tleap @@ -199,7 +226,7 @@ def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p try: subprocess.check_output(f'tleap -f leap.in', shell=True) except subprocess.CalledProcessError as e: - logger.log("tleap error", e.output.decode("UTF-8")) + logger.error("tleap error", e.output.decode("UTF-8")) exit() prmtop = app.AmberPrmtopFile(f'com.prmtop') @@ -209,8 +236,23 @@ def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p self.topology, self.positions = prmtop.topology, inpcrd.positions return self.system, self.topology, self.positions except Exception as e: - print("EXCEPTION CAUGHT BAD SPOT", e) - exit() + logger.error("EXCEPTION CAUGHT BAD SPOT", e.output.decode("UTF-8")) + + def get_warmup_system(self, params): + """ + + :param params: + :return: + """ + with self.logger("get_system") as logger: + self.warmupparams = params + + logger.log("Loading inital system", self.config.pdb_file_name) + if self.config.explicit: + return self.__setup_system_ex_warmup() + else: + assert(False) + def get_system(self, params, explict=False, save_parms=True): """ @@ -226,8 +268,7 @@ def get_system(self, params, explict=False, save_parms=True): self.topology, self.positions = self.pdb.topology, self.pdb.positions shutil.copy(self.config.pdb_file_name, self.config.tempdir + "apo.pdb") if self.config.explicit: - self.system, self.topology, self.positions = self.__setup_system_ex( - lig_mol=self.config.ligand_file_name) + self.system, self.topology, self.positions = self.__setup_system_ex() else: self.system, self.topology, self.positions = self.__setup_system_im( lig_mol=self.config.ligand_file_name, @@ -258,7 +299,7 @@ def reload_system(self, ln: str, smis: oechem.OEMol, old_pdb: str, is_oe_already self.pdb = app.PDBFile(f) self.positions, self.topology = self.pdb.getPositions(), self.pdb.getTopology() if self.config.explicit: - self.system, self.topology, self.positions = self.__setup_system_ex(oemol=smis) + self.system, self.topology, self.positions = self.__setup_system_ex() else: self.system, self.topology, self.positions = self.__setup_system_im(oemol=smis) From dee5e22aaaade3be981dfd99e2835a0017c469f2 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 20:38:20 -0500 Subject: [PATCH 112/271] updated examples --- rlmm/environment/openmmWrapper.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 59a707d..9b17df7 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -1,5 +1,3 @@ -from __future__ import annotations - import copy import math from glob import glob From a84cbfb228d8981aec3da8a5acebf86d0583dba7 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 20:44:32 -0500 Subject: [PATCH 113/271] updated examples --- rlmm/environment/openmmWrapper.py | 16 ++-------------- 1 file changed, 2 insertions(+), 14 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 9b17df7..1178752 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -39,19 +39,7 @@ def __init__(self, config_dict): exec('config_dict[k] = ' + str(v)) self.__dict__.update(config_dict) - def update_params(self, left ): - params = copy.deepcopy(self) - if left.platform is not None: - params.platform = left.platform - if left.platform_config is not None: - params.platform_config.update(left.platform_config) - if left.integrator_params is not None: - params.integrator_params.update(left.integrator_params) - if left.createSystem is not None: - params.createSystem.update(left.createSystem) - if left.integrator_setConstraintTolerance is not None: - params.integrator_setConstraintTolerance = left.integrator_setConstraintTolerance - return params + @@ -257,7 +245,7 @@ def __init__(self, args): self.parameters = SystemParams(args['params']) self.warmupparameters = None if "warmupparams" in args: - self.warmupparameters = self.parameters.update_params(args['warmupparams']) + self.warmupparameters = SystemParams(args['warmupparams']) self.systemloader = None if args is not None: From 6cf7f32c3cf2729804562c242111e5f968a80298 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 20:49:48 -0500 Subject: [PATCH 114/271] updated examples --- rlmm/environment/openmmWrapper.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 1178752..768f446 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -327,7 +327,7 @@ def __init__(self, config_: Config, old_sampler_state=None): self.setup_component_contexts() def warmup(self, system): - + system, topology, positions = system integrator = mm.LangevinIntegrator(self.config.warmupparameters.integrator_params['temperature'], self.config.warmupparameters.integrator_params['collision_rate'], self.config.warmupparameters.integrator_params['timestep']) @@ -336,9 +336,9 @@ def warmup(self, system): system.addForce(mm.MonteCarloBarostat(1 * unit.atmospheres, self.config.warmupparameters.integrator_params['temperature'], 100)) - simulation = app.Simulation(self.topology, system, integrator, self.config.warmupparameters.platform, + simulation = app.Simulation(topology, system, integrator, self.config.warmupparameters.platform, self.config.warmupparameters.platform_config) - simulation.context.setPositions(self.config.systemloader.get_positions()) + simulation.context.setPositions(positions) simulation.minimizeEnergy() From 2ba44011c0bcd14d7564187508907ed5147580cb Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 21:23:08 -0500 Subject: [PATCH 115/271] updated examples --- rlmm/environment/openmmWrapper.py | 62 ++++++++++++++++++++++--------- 1 file changed, 45 insertions(+), 17 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 768f446..c6dd71d 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -328,30 +328,58 @@ def __init__(self, config_: Config, old_sampler_state=None): def warmup(self, system): system, topology, positions = system - integrator = mm.LangevinIntegrator(self.config.warmupparameters.integrator_params['temperature'], - self.config.warmupparameters.integrator_params['collision_rate'], - self.config.warmupparameters.integrator_params['timestep']) - integrator.setConstraintTolerance(self.config.warmupparameters.integrator_setConstraintTolerance) - system.addForce(mm.MonteCarloBarostat(1 * unit.atmospheres, self.config.warmupparameters.integrator_params['temperature'], - 100)) + temperatures = [250 * unit.kelvin, 275 * unit.kelvin, 290 * unit.kelvin, 300 * unit.kelvin, self.config.warmupparameters.integrator_params['temperature']] - simulation = app.Simulation(topology, system, integrator, self.config.warmupparameters.platform, - self.config.warmupparameters.platform_config) - simulation.context.setPositions(positions) - simulation.minimizeEnergy() + integrator = integrators.GeodesicBAOABIntegrator(temperature = temperatures[0], + collision_rate = self.config.warmupparameters.integrator_params['collision_rate'], + timestep = self.config.warmupparameters.integrator_params['timestep'], + constraint_tolerance=self.config.warmupparameters.integrator_setConstraintTolerance) + thermo_state = ThermodynamicState(system=system, temperature=temperatures[0]) - simulation.context.setVelocitiesToTemperature(self.config.warmupparameters.integrator_params['temperature']) + context_cache = cache.ContextCache(self.config.warmupparameters.platform, self.config.warmupparameters.platform_config) + context, context_integrator = context_cache.get_context(thermo_state, + integrator) + context.setPositions(positions) + mm.LocalEnergyMinimizer.minimize(context) + context.setVelocitiesToTemperature(temperatures[0]) + velocities = context.getState(getVelocities=True) + positions = context.getState(getPositions=True) - simulation.reporters.append(app.StateDataReporter(sys.stdout, 100000, step=True, + reporter = app.StateDataReporter(sys.stdout, 100000, step=True, potentialEnergy=True, temperature=True, progress=True, remainingTime=True, - speed=True, totalSteps=5000000, separator='\t')) - - simulation.step(5000000) - ctx = simulation.context.getState(getPositions=True, getVelocities=True) - return ctx.getPositions(), ctx.getVelocities() + speed=True, totalSteps=500000, separator='\t') + + for i, temp in range(5): + if i != 0: + thermo_state = ThermodynamicState(system=system, + temperature=temp) + integrator = integrators.GeodesicBAOABIntegrator(temperature=temp, + collision_rate= + self.config.warmupparameters.integrator_params[ + 'collision_rate'], + timestep= + self.config.warmupparameters.integrator_params[ + 'timestep'], + constraint_tolerance=self.config.warmupparameters.integrator_setConstraintTolerance) + context, context_integrator = context_cache.get_context(thermo_state, + integrator) + context.setPositions(positions) + context.setVelocities(velocities) + context_integrator.step(100000) + _ctx, _integrator = context_cache.get_context(thermo_state) + _state = _ctx.getState(getPositions=True, getVelocities=True, getSystem=True) + positions, velocities = _state.getPositions(), _state.getVelocities() + system = _state.getSystem() + _simulation = app.Simulation(topology, system, _integrator) + _simulation.context.setPositions(positions) + _simulation.context.setVelocities(velocities) + reporter.report(_simulation) + del _simulation + + return positions, velocities def run(self, steps): From f4e57815c69c8558c99d4481ad13f18a92692b8a Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 21:24:40 -0500 Subject: [PATCH 116/271] updated examples --- rlmm/environment/openmmWrapper.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index c6dd71d..73046c8 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -352,7 +352,7 @@ def warmup(self, system): remainingTime=True, speed=True, totalSteps=500000, separator='\t') - for i, temp in range(5): + for i, temp in enumerate(temperatures): if i != 0: thermo_state = ThermodynamicState(system=system, temperature=temp) From a03cfd952c2fac563e4b13745660a0a8d7a5624f Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 21:26:48 -0500 Subject: [PATCH 117/271] updated examples --- rlmm/environment/openmmWrapper.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 73046c8..9ff68f3 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -347,10 +347,10 @@ def warmup(self, system): velocities = context.getState(getVelocities=True) positions = context.getState(getPositions=True) - reporter = app.StateDataReporter(sys.stdout, 100000, step=True, + reporter = app.StateDataReporter(sys.stdout, 10000, step=True, potentialEnergy=True, temperature=True, progress=True, remainingTime=True, - speed=True, totalSteps=500000, separator='\t') + speed=True, totalSteps=50000, separator='\t') for i, temp in enumerate(temperatures): if i != 0: @@ -368,11 +368,11 @@ def warmup(self, system): integrator) context.setPositions(positions) context.setVelocities(velocities) - context_integrator.step(100000) + context_integrator.step(10000) _ctx, _integrator = context_cache.get_context(thermo_state) - _state = _ctx.getState(getPositions=True, getVelocities=True, getSystem=True) + _state = _ctx.getState(getPositions=True, getVelocities=True) + system = _ctx.getSystem() positions, velocities = _state.getPositions(), _state.getVelocities() - system = _state.getSystem() _simulation = app.Simulation(topology, system, _integrator) _simulation.context.setPositions(positions) _simulation.context.setVelocities(velocities) From d0622a2524694848bf21d2883917081079af138f Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 21:30:49 -0500 Subject: [PATCH 118/271] updated examples --- rlmm/environment/openmmWrapper.py | 9 +++------ 1 file changed, 3 insertions(+), 6 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 9ff68f3..86c4e4b 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -370,14 +370,11 @@ def warmup(self, system): context.setVelocities(velocities) context_integrator.step(10000) _ctx, _integrator = context_cache.get_context(thermo_state) - _state = _ctx.getState(getPositions=True, getVelocities=True) + _state = _ctx.getState(getPositions=True, getVelocities=True, getForces=True, + getEnergy=True, getParameters=True, enforcePeriodicBox=False) system = _ctx.getSystem() positions, velocities = _state.getPositions(), _state.getVelocities() - _simulation = app.Simulation(topology, system, _integrator) - _simulation.context.setPositions(positions) - _simulation.context.setVelocities(velocities) - reporter.report(_simulation) - del _simulation + reporter.report(_state) return positions, velocities From e74676f049e848d7b0b1241ab7683bbb41d21a96 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 21:40:19 -0500 Subject: [PATCH 119/271] updated examples --- rlmm/environment/openmmWrapper.py | 5 +- rlmm/utils/loggers.py | 258 +++++++++++++++++++++++++++++- 2 files changed, 260 insertions(+), 3 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 86c4e4b..9db0e14 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -327,6 +327,7 @@ def __init__(self, config_: Config, old_sampler_state=None): self.setup_component_contexts() def warmup(self, system): + from rlmm.utils.loggers import StateDataReporter system, topology, positions = system temperatures = [250 * unit.kelvin, 275 * unit.kelvin, 290 * unit.kelvin, 300 * unit.kelvin, self.config.warmupparameters.integrator_params['temperature']] @@ -347,7 +348,7 @@ def warmup(self, system): velocities = context.getState(getVelocities=True) positions = context.getState(getPositions=True) - reporter = app.StateDataReporter(sys.stdout, 10000, step=True, + reporter =StateDataReporter(sys.stdout, 10000, step=True, potentialEnergy=True, temperature=True, progress=True, remainingTime=True, speed=True, totalSteps=50000, separator='\t') @@ -374,7 +375,7 @@ def warmup(self, system): getEnergy=True, getParameters=True, enforcePeriodicBox=False) system = _ctx.getSystem() positions, velocities = _state.getPositions(), _state.getVelocities() - reporter.report(_state) + reporter.report(system, _state, 10000 * (i+1)) return positions, velocities diff --git a/rlmm/utils/loggers.py b/rlmm/utils/loggers.py index 77da63b..5678221 100644 --- a/rlmm/utils/loggers.py +++ b/rlmm/utils/loggers.py @@ -39,4 +39,260 @@ def __exit__(self, *args, **kwargs): if self.enter_message: self.log("Exiting") - return MessageWriter \ No newline at end of file + return MessageWriter + +import time +import math +from simtk import unit +from simtk import openmm as mm + +class StateDataReporter(object): + """StateDataReporter outputs information about a simulation, such as energy and temperature, to a file. + + To use it, create a StateDataReporter, then add it to the Simulation's list of reporters. The set of + data to write is configurable using boolean flags passed to the constructor. By default the data is + written in comma-separated-value (CSV) format, but you can specify a different separator to use. + """ + + def __init__(self, file, reportInterval, step=False, time=False, potentialEnergy=False, kineticEnergy=False, totalEnergy=False, temperature=False, volume=False, density=False, + progress=False, remainingTime=False, speed=False, elapsedTime=False, separator=',', systemMass=None, totalSteps=None): + """Create a StateDataReporter. + + Parameters + ---------- + file : string or file + The file to write to, specified as a file name or file object + reportInterval : int + The interval (in time steps) at which to write frames + step : bool=False + Whether to write the current step index to the file + time : bool=False + Whether to write the current time to the file + potentialEnergy : bool=False + Whether to write the potential energy to the file + kineticEnergy : bool=False + Whether to write the kinetic energy to the file + totalEnergy : bool=False + Whether to write the total energy to the file + temperature : bool=False + Whether to write the instantaneous temperature to the file + volume : bool=False + Whether to write the periodic box volume to the file + density : bool=False + Whether to write the system density to the file + progress : bool=False + Whether to write current progress (percent completion) to the file. + If this is True, you must also specify totalSteps. + remainingTime : bool=False + Whether to write an estimate of the remaining clock time until + completion to the file. If this is True, you must also specify + totalSteps. + speed : bool=False + Whether to write an estimate of the simulation speed in ns/day to + the file + elapsedTime : bool=False + Whether to write the elapsed time of the simulation in seconds to + the file. + separator : string=',' + The separator to use between columns in the file + systemMass : mass=None + The total mass to use for the system when reporting density. If + this is None (the default), the system mass is computed by summing + the masses of all particles. This parameter is useful when the + particle masses do not reflect their actual physical mass, such as + when some particles have had their masses set to 0 to immobilize + them. + totalSteps : int=None + The total number of steps that will be included in the simulation. + This is required if either progress or remainingTime is set to True, + and defines how many steps will indicate 100% completion. + """ + self._reportInterval = reportInterval + self._openedFile = False + if (progress or remainingTime) and totalSteps is None: + raise ValueError('Reporting progress or remaining time requires total steps to be specified') + + self._out = file + self._step = step + self._time = time + self._potentialEnergy = potentialEnergy + self._kineticEnergy = kineticEnergy + self._totalEnergy = totalEnergy + self._temperature = temperature + self._volume = volume + self._density = density + self._progress = progress + self._remainingTime = remainingTime + self._speed = speed + self._elapsedTime = elapsedTime + self._separator = separator + self._totalMass = systemMass + self._totalSteps = totalSteps + self._hasInitialized = False + self._needsPositions = False + self._needsVelocities = False + self._needsForces = False + self._needEnergy = potentialEnergy or kineticEnergy or totalEnergy or temperature + + + def report(self, system, state, currentStep): + """Generate a report. + + Parameters + ---------- + simulation : Simulation + The Simulation to generate a report for + state : State + The current state of the simulation + """ + if not self._hasInitialized: + self._initializeConstants(system) + headers = self._constructHeaders() + print('#"%s"' % ('"'+self._separator+'"').join(headers), file=self._out) + try: + self._out.flush() + except AttributeError: + pass + self._initialClockTime = time.time() + self._initialSimulationTime = state.getTime() + self._initialSteps = currentStep + self._hasInitialized = True + + # Query for the values + values = self._constructReportValues(state, currentStep) + + # Write the values. + print(self._separator.join(str(v) for v in values), file=self._out) + try: + self._out.flush() + except AttributeError: + pass + + def _constructReportValues(self, state, currentStep): + """Query the simulation for the current state of our observables of interest. + + Parameters + ---------- + simulation : Simulation + The Simulation to generate a report for + state : State + The current state of the simulation + + Returns + ------- + A list of values summarizing the current state of + the simulation, to be printed or saved. Each element in the list + corresponds to one of the columns in the resulting CSV file. + """ + values = [] + box = state.getPeriodicBoxVectors() + volume = box[0][0]*box[1][1]*box[2][2] + clockTime = time.time() + if self._progress: + values.append('%.1f%%' % (100.0*currentStep/self._totalSteps)) + if self._step: + values.append(currentStep) + if self._time: + values.append(state.getTime().value_in_unit(unit.picosecond)) + if self._potentialEnergy: + values.append(state.getPotentialEnergy().value_in_unit(unit.kilojoules_per_mole)) + if self._kineticEnergy: + values.append(state.getKineticEnergy().value_in_unit(unit.kilojoules_per_mole)) + if self._totalEnergy: + values.append((state.getKineticEnergy()+state.getPotentialEnergy()).value_in_unit(unit.kilojoules_per_mole)) + if self._temperature: + values.append((2*state.getKineticEnergy()/(self._dof*unit.MOLAR_GAS_CONSTANT_R)).value_in_unit(unit.kelvin)) + if self._volume: + values.append(volume.value_in_unit(unit.nanometer**3)) + if self._density: + values.append((self._totalMass/volume).value_in_unit(unit.gram/unit.item/unit.milliliter)) + if self._speed: + elapsedDays = (clockTime-self._initialClockTime)/86400.0 + elapsedNs = (state.getTime()-self._initialSimulationTime).value_in_unit(unit.nanosecond) + if elapsedDays > 0.0: + values.append('%.3g' % (elapsedNs/elapsedDays)) + else: + values.append('--') + if self._elapsedTime: + values.append(time.time() - self._initialClockTime) + if self._remainingTime: + elapsedSeconds = clockTime-self._initialClockTime + elapsedSteps = currentStep-self._initialSteps + if elapsedSteps == 0: + value = '--' + else: + estimatedTotalSeconds = (self._totalSteps-self._initialSteps)*elapsedSeconds/elapsedSteps + remainingSeconds = int(estimatedTotalSeconds-elapsedSeconds) + remainingDays = remainingSeconds//86400 + remainingSeconds -= remainingDays*86400 + remainingHours = remainingSeconds//3600 + remainingSeconds -= remainingHours*3600 + remainingMinutes = remainingSeconds//60 + remainingSeconds -= remainingMinutes*60 + if remainingDays > 0: + value = "%d:%d:%02d:%02d" % (remainingDays, remainingHours, remainingMinutes, remainingSeconds) + elif remainingHours > 0: + value = "%d:%02d:%02d" % (remainingHours, remainingMinutes, remainingSeconds) + elif remainingMinutes > 0: + value = "%d:%02d" % (remainingMinutes, remainingSeconds) + else: + value = "0:%02d" % remainingSeconds + values.append(value) + return values + + def _initializeConstants(self, system): + """Initialize a set of constants required for the reports + + Parameters + - simulation (Simulation) The simulation to generate a report for + """ + if self._temperature: + # Compute the number of degrees of freedom. + dof = 0 + for i in range(system.getNumParticles()): + if system.getParticleMass(i) > 0*unit.dalton: + dof += 3 + for i in range(system.getNumConstraints()): + p1, p2, distance = system.getConstraintParameters(i) + if system.getParticleMass(p1) > 0*unit.dalton or system.getParticleMass(p2) > 0*unit.dalton: + dof -= 1 + if any(type(system.getForce(i)) == mm.CMMotionRemover for i in range(system.getNumForces())): + dof -= 3 + self._dof = dof + + + def _constructHeaders(self): + """Construct the headers for the CSV output + + Returns: a list of strings giving the title of each observable being reported on. + """ + headers = [] + if self._progress: + headers.append('Progress (%)') + if self._step: + headers.append('Step') + if self._time: + headers.append('Time (ps)') + if self._potentialEnergy: + headers.append('Potential Energy (kJ/mole)') + if self._kineticEnergy: + headers.append('Kinetic Energy (kJ/mole)') + if self._totalEnergy: + headers.append('Total Energy (kJ/mole)') + if self._temperature: + headers.append('Temperature (K)') + if self._volume: + headers.append('Box Volume (nm^3)') + if self._density: + headers.append('Density (g/mL)') + if self._speed: + headers.append('Speed (ns/day)') + if self._elapsedTime: + headers.append('Elapsed Time (s)') + if self._remainingTime: + headers.append('Time Remaining') + return headers + + def __del__(self): + if self._openedFile: + self._out.close() \ No newline at end of file From 1a747d010e898e532f1c2525c45eff448f055fe6 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 21:51:43 -0500 Subject: [PATCH 120/271] updated examples --- rlmm/environment/openmmWrapper.py | 60 +++++++++++++++++++++++++------ 1 file changed, 49 insertions(+), 11 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 9db0e14..11ec162 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -275,7 +275,7 @@ def __init__(self, config_: Config, old_sampler_state=None): cache.global_context_cache.time_to_live = 10 prot_atoms = None positions, velocities = self.warmup(self.config.systemloader.get_warmup_system(self.config.warmupparameters.createSystem)) - + positions, velocities = self.relax((system, self.topology, positions, velocities)) else: system = self.config.systemloader.system self.system = system @@ -326,6 +326,43 @@ def __init__(self, config_: Config, old_sampler_state=None): self.sampler.sampler_state.velocities = velocities self.setup_component_contexts() + def relax(self, system): + from rlmm.utils.loggers import StateDataReporter + system, topology, positions, velocities = system + + + + integrator = integrators.GeodesicBAOABIntegrator(temperature = self.config.warmupparameters.integrator_params['temperature'], + collision_rate = self.config.warmupparameters.integrator_params['collision_rate'], + timestep = self.config.warmupparameters.integrator_params['timestep'], + constraint_tolerance=self.config.warmupparameters.integrator_setConstraintTolerance) + thermo_state = ThermodynamicState(system=system, temperature=self.config.warmupparameters.integrator_params['temperature']) + + context_cache = cache.ContextCache(self.config.warmupparameters.platform, self.config.warmupparameters.platform_config) + context, context_integrator = context_cache.get_context(thermo_state, + integrator) + context.setPositions(positions) + context.setVelocities(velocities) + mm.LocalEnergyMinimizer.minimize(context) + velocities = context.getState(getVelocities=True).getVelocities() + positions = context.getState(getPositions=True).getPositions() + step_size = 100000 + reporter =StateDataReporter(sys.stdout, step_size, step=True, + potentialEnergy=True, temperature=True, progress=True, + remainingTime=True, + speed=True, totalSteps=step_size*10, separator='\t') + + for j in range(10): + context_integrator.step(step_size) + _ctx, _integrator = context_cache.get_context(thermo_state) + _state = _ctx.getState(getPositions=True, getVelocities=True, getForces=True, + getEnergy=True, getParameters=True, enforcePeriodicBox=False) + system = _ctx.getSystem() + positions, velocities = _state.getPositions(), _state.getVelocities() + reporter.report(system, _state, step_size * (j+1)) + + return positions, velocities + def warmup(self, system): from rlmm.utils.loggers import StateDataReporter system, topology, positions = system @@ -348,11 +385,11 @@ def warmup(self, system): velocities = context.getState(getVelocities=True) positions = context.getState(getPositions=True) - reporter =StateDataReporter(sys.stdout, 10000, step=True, + step_size = 100000 + reporter =StateDataReporter(sys.stdout, step_size, step=True, potentialEnergy=True, temperature=True, progress=True, remainingTime=True, - speed=True, totalSteps=50000, separator='\t') - + speed=True, totalSteps=step_size*5*10, separator='\t') for i, temp in enumerate(temperatures): if i != 0: thermo_state = ThermodynamicState(system=system, @@ -369,13 +406,14 @@ def warmup(self, system): integrator) context.setPositions(positions) context.setVelocities(velocities) - context_integrator.step(10000) - _ctx, _integrator = context_cache.get_context(thermo_state) - _state = _ctx.getState(getPositions=True, getVelocities=True, getForces=True, - getEnergy=True, getParameters=True, enforcePeriodicBox=False) - system = _ctx.getSystem() - positions, velocities = _state.getPositions(), _state.getVelocities() - reporter.report(system, _state, 10000 * (i+1)) + for j in range(10): + context_integrator.step(step_size) + _ctx, _integrator = context_cache.get_context(thermo_state) + _state = _ctx.getState(getPositions=True, getVelocities=True, getForces=True, + getEnergy=True, getParameters=True, enforcePeriodicBox=False) + system = _ctx.getSystem() + positions, velocities = _state.getPositions(), _state.getVelocities() + reporter.report(system, _state, step_size * (j+1) * (i+1)) return positions, velocities From e65827ed8b297ef6586925effc9c39296dceec61 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 23:02:33 -0500 Subject: [PATCH 121/271] updated examples --- rlmm/environment/openmmWrapper.py | 197 +++++++++++++++++++++--------- 1 file changed, 137 insertions(+), 60 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 11ec162..e932cdc 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -1,8 +1,8 @@ -import copy import math +import sys from glob import glob from io import StringIO -import sys + import mdtraj as md import mdtraj.utils as mdtrajutils import numpy as np @@ -11,7 +11,7 @@ from openmmtools import integrators from openmmtools import multistate from openmmtools.mcmc import WeightedMove, MCMCSampler, LangevinSplittingDynamicsMove, SequenceMove, \ - MCDisplacementMove, MCRotationMove, HMCMove,GHMCMove + MCDisplacementMove, MCRotationMove, HMCMove, GHMCMove from openmmtools.states import ThermodynamicState, SamplerState from simtk import unit from simtk.openmm import app @@ -40,9 +40,6 @@ def __init__(self, config_dict): self.__dict__.update(config_dict) - - - class MCMCReplicaOpenMMSimulationWrapper: class Config(Config): def __init__(self, args): @@ -84,13 +81,13 @@ def __init__(self, config_: Config, old_sampler_state=None): else: system = self.config.systemloader.system self.topology = self.config.systemloader.topology - past_sampler_state_velocities = [old_sampler_state.simulation.sampler_states[i].velocities for i in range(self.config.n_replicas)] + past_sampler_state_velocities = [old_sampler_state.simulation.sampler_states[i].velocities for i in + range(self.config.n_replicas)] prot_atoms = md.Topology.from_openmm(self.topology).select("protein") - temperatures = [self.config.parameters.integrator_params['temperature']] + [ self.config.T_min + (self.config.T_max - self.config.T_min) * ( - math.exp(float(i) / float((self.config.n_replicas - 1) - 1)) - 1.0) / (math.e - 1.0) for i + math.exp(float(i) / float((self.config.n_replicas - 1) - 1)) - 1.0) / (math.e - 1.0) for i in range(self.config.n_replicas - 1)] logger.log("Running with replica temperatures", temperatures) self.thermodynamic_states = [ThermodynamicState(system=system, temperature=T, @@ -103,7 +100,7 @@ def __init__(self, config_: Config, old_sampler_state=None): displacement_sigma=self.config.displacement_sigma * unit.angstrom) subset_rot = MCRotationMove(atom_subset=atoms) ghmc_move = HMCMove(timestep=self.config.parameters.integrator_params['timestep'], - n_steps=self.config.n_steps) + n_steps=self.config.n_steps) langevin_move = LangevinSplittingDynamicsMove( timestep=self.config.parameters.integrator_params['timestep'], @@ -229,7 +226,8 @@ def get_enthalpies(self): values = {} for phase in ['com', 'apo', 'lig']: self.mmgbsa_contexts[phase].setPositions(trajectory_positions[self.mmgbsa_idx[phase]]) - values[phase] = self.mmgbsa_contexts[phase].getState(getEnergy=True).getPotentialEnergy().value_in_unit(unit.kilojoule / unit.mole) + values[phase] = self.mmgbsa_contexts[phase].getState(getEnergy=True).getPotentialEnergy().value_in_unit( + unit.kilojoule / unit.mole) return values['com'], values['apo'], values['lig'] @@ -274,7 +272,9 @@ def __init__(self, config_: Config, old_sampler_state=None): self.config.parameters.platform_config) cache.global_context_cache.time_to_live = 10 prot_atoms = None - positions, velocities = self.warmup(self.config.systemloader.get_warmup_system(self.config.warmupparameters.createSystem)) + positions, velocities = self.warmup( + self.config.systemloader.get_warmup_system(self.config.warmupparameters.createSystem)) + positions, velocities = self.relax_ligand((system, self.topology, positions, velocities)) positions, velocities = self.relax((system, self.topology, positions, velocities)) else: system = self.config.systemloader.system @@ -289,7 +289,7 @@ def __init__(self, config_: Config, old_sampler_state=None): 'temperature'], pressure=1.0 * unit.atmosphere if self.config.systemloader.explicit else None) - sampler_state = SamplerState(positions=positions,velocities=velocities, + sampler_state = SamplerState(positions=positions, velocities=velocities, box_vectors=self.config.systemloader.boxvec) atoms = md.Topology.from_openmm(self.topology).select("resn UNK or resn UNL") @@ -327,56 +327,125 @@ def __init__(self, config_: Config, old_sampler_state=None): self.setup_component_contexts() def relax(self, system): - from rlmm.utils.loggers import StateDataReporter + from rlmm.utils.loggers import StateDataReporter system, topology, positions, velocities = system + integrator = integrators.GeodesicBAOABIntegrator( + temperature=self.config.warmupparameters.integrator_params['temperature'], + collision_rate=self.config.warmupparameters.integrator_params['collision_rate'], + timestep=self.config.warmupparameters.integrator_params['timestep'], + constraint_tolerance=self.config.warmupparameters.integrator_setConstraintTolerance) + thermo_state = ThermodynamicState(system=system, + temperature=self.config.warmupparameters.integrator_params['temperature']) + context_cache = cache.ContextCache(self.config.warmupparameters.platform, + self.config.warmupparameters.platform_config) + context, context_integrator = context_cache.get_context(thermo_state, + integrator) + context.setPositions(positions) + context.setVelocities(velocities) + context.setPeriodicBoxVectors(*system.getDefaultPeriodicBoxVectors) - integrator = integrators.GeodesicBAOABIntegrator(temperature = self.config.warmupparameters.integrator_params['temperature'], - collision_rate = self.config.warmupparameters.integrator_params['collision_rate'], - timestep = self.config.warmupparameters.integrator_params['timestep'], - constraint_tolerance=self.config.warmupparameters.integrator_setConstraintTolerance) - thermo_state = ThermodynamicState(system=system, temperature=self.config.warmupparameters.integrator_params['temperature']) + mm.LocalEnergyMinimizer.minimize(context) + velocities = context.getState(getVelocities=True).getVelocities() + positions = context.getState(getPositions=True).getPositions() + step_size = 10000 + updates = 10 + delta = int(step_size / updates) + reporter = StateDataReporter(sys.stdout, delta, step=True, time=True, potentialEnergy=True, + kineticEnergy=True, totalEnergy=True, temperature=True, volume=True, + density=True, + progress=True, remainingTime=True, speed=True, elapsedTime=True, separator='\t', + totalSteps=step_size) + _trajectory = np.zeros((updates, positions.shape[0], 3)) + for j in range(updates): + context_integrator.step(delta) + _ctx, _integrator = context_cache.get_context(thermo_state) + _state = _ctx.getState(getPositions=True, getVelocities=True, getForces=True, + getEnergy=True, getParameters=True, enforcePeriodicBox=False) + system = _ctx.getSystem() + positions, velocities = _state.getPositions(), _state.getVelocities() + reporter.report(system, _state, delta * (j + 1)) + _trajectory[j] = positions.value_in_unit(unit.angstrom) + _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology)) + _trajectory.image_molecules(inplace=True) + _trajectory.save_hdf5("relax.h5") + return positions, velocities - context_cache = cache.ContextCache(self.config.warmupparameters.platform, self.config.warmupparameters.platform_config) + def relax_ligand(self, system): + from rlmm.utils.loggers import StateDataReporter + system, topology, positions, velocities = system + + ## BACKBONE RESTRAIN + force = mm.CustomExternalForce("k*((x-x0)^2+(y-y0)^2+(z-z0)^2)") + force.addGlobalParameter("k", 5.0 * unit.kilocalories_per_mole / unit.angstroms ** 2) + force.addPerParticleParameter("x0") + force.addPerParticleParameter("y0") + force.addPerParticleParameter("z0") + for i, atom_id in enumerate(md.Topology.from_openmm(topology).select("backbone")): + force.addParticle(atom_id, positions[atom_id]) + system.addForce(force) + + integrator = integrators.GeodesicBAOABIntegrator( + temperature=self.config.warmupparameters.integrator_params['temperature'], + collision_rate=self.config.warmupparameters.integrator_params['collision_rate'], + timestep=self.config.warmupparameters.integrator_params['timestep'], + constraint_tolerance=self.config.warmupparameters.integrator_setConstraintTolerance) + thermo_state = ThermodynamicState(system=system, + temperature=self.config.warmupparameters.integrator_params['temperature']) + + context_cache = cache.ContextCache(self.config.warmupparameters.platform, + self.config.warmupparameters.platform_config) context, context_integrator = context_cache.get_context(thermo_state, integrator) context.setPositions(positions) context.setVelocities(velocities) + context.setPeriodicBoxVectors(*system.getDefaultPeriodicBoxVectors) + mm.LocalEnergyMinimizer.minimize(context) velocities = context.getState(getVelocities=True).getVelocities() positions = context.getState(getPositions=True).getPositions() - step_size = 100000 - reporter =StateDataReporter(sys.stdout, step_size, step=True, - potentialEnergy=True, temperature=True, progress=True, - remainingTime=True, - speed=True, totalSteps=step_size*10, separator='\t') - - for j in range(10): - context_integrator.step(step_size) + step_size = 10000 + updates = 10 + delta = int(step_size / updates) + reporter = StateDataReporter(sys.stdout, delta, step=True, time=True, potentialEnergy=True, + kineticEnergy=True, totalEnergy=True, temperature=True, volume=True, + density=True, + progress=True, remainingTime=True, speed=True, elapsedTime=True, separator='\t', + totalSteps=step_size) + + _trajectory = np.zeros((updates, positions.shape[0], 3)) + for j in range(updates): + context_integrator.step(delta) _ctx, _integrator = context_cache.get_context(thermo_state) - _state = _ctx.getState(getPositions=True, getVelocities=True, getForces=True, - getEnergy=True, getParameters=True, enforcePeriodicBox=False) + _state = _ctx.getState(getPositions=True, getVelocities=True, getForces=True, + getEnergy=True, getParameters=True, enforcePeriodicBox=False) system = _ctx.getSystem() positions, velocities = _state.getPositions(), _state.getVelocities() - reporter.report(system, _state, step_size * (j+1)) - + reporter.report(system, _state, delta * (j + 1)) + _trajectory[j] = positions.value_in_unit(unit.angstrom) + _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology)) + _trajectory.image_molecules(inplace=True) + _trajectory.save_hdf5("relax_ligand.h5") return positions, velocities def warmup(self, system): - from rlmm.utils.loggers import StateDataReporter + from rlmm.utils.loggers import StateDataReporter system, topology, positions = system - temperatures = [250 * unit.kelvin, 275 * unit.kelvin, 290 * unit.kelvin, 300 * unit.kelvin, self.config.warmupparameters.integrator_params['temperature']] + temperatures = [250 * unit.kelvin, 275 * unit.kelvin, 290 * unit.kelvin, 300 * unit.kelvin, + self.config.warmupparameters.integrator_params['temperature']] - - integrator = integrators.GeodesicBAOABIntegrator(temperature = temperatures[0], - collision_rate = self.config.warmupparameters.integrator_params['collision_rate'], - timestep = self.config.warmupparameters.integrator_params['timestep'], - constraint_tolerance=self.config.warmupparameters.integrator_setConstraintTolerance) + integrator = integrators.GeodesicBAOABIntegrator(temperature=temperatures[0], + collision_rate=self.config.warmupparameters.integrator_params[ + 'collision_rate'], + timestep=self.config.warmupparameters.integrator_params[ + 'timestep'], + constraint_tolerance=self.config.warmupparameters.integrator_setConstraintTolerance) thermo_state = ThermodynamicState(system=system, temperature=temperatures[0]) - context_cache = cache.ContextCache(self.config.warmupparameters.platform, self.config.warmupparameters.platform_config) + context_cache = cache.ContextCache(self.config.warmupparameters.platform, + self.config.warmupparameters.platform_config) context, context_integrator = context_cache.get_context(thermo_state, integrator) context.setPositions(positions) @@ -385,15 +454,22 @@ def warmup(self, system): velocities = context.getState(getVelocities=True) positions = context.getState(getPositions=True) - step_size = 100000 - reporter =StateDataReporter(sys.stdout, step_size, step=True, - potentialEnergy=True, temperature=True, progress=True, - remainingTime=True, - speed=True, totalSteps=step_size*5*10, separator='\t') + step_size = 10000 + updates = 10 + delta = int(step_size / updates) + reporter = StateDataReporter(sys.stdout, delta, step=True, time=True, potentialEnergy=True, + kineticEnergy=True, totalEnergy=True, temperature=True, volume=True, + density=True, + progress=True, remainingTime=True, speed=True, elapsedTime=True, separator='\t', + totalSteps=step_size * len(temperatures), + systemMass=np.sum([self.system.getParticleMass(pid) for pid in + range(self.system.getNumParticles())])) + + _trajectory = np.zeros((temperatures * updates, positions.shape[0], 3)) for i, temp in enumerate(temperatures): if i != 0: thermo_state = ThermodynamicState(system=system, - temperature=temp) + temperature=temp) integrator = integrators.GeodesicBAOABIntegrator(temperature=temp, collision_rate= self.config.warmupparameters.integrator_params[ @@ -406,18 +482,22 @@ def warmup(self, system): integrator) context.setPositions(positions) context.setVelocities(velocities) - for j in range(10): - context_integrator.step(step_size) + context.setPeriodicBoxVectors(*system.getDefaultPeriodicBoxVectors) + for j in range(updates): + context_integrator.step(delta) _ctx, _integrator = context_cache.get_context(thermo_state) - _state = _ctx.getState(getPositions=True, getVelocities=True, getForces=True, - getEnergy=True, getParameters=True, enforcePeriodicBox=False) + _state = _ctx.getState(getPositions=True, getVelocities=True, getForces=True, + getEnergy=True, getParameters=True, enforcePeriodicBox=False) system = _ctx.getSystem() positions, velocities = _state.getPositions(), _state.getVelocities() - reporter.report(system, _state, step_size * (j+1) * (i+1)) + reporter.report(system, _state, delta * (j + 1) * (i + 1)) + _trajectory[i * updates + j] = positions.value_in_unit(unit.angstrom) + _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology)) + _trajectory.image_molecules(inplace=True) + _trajectory.save_hdf5("warmup.h5") return positions, velocities - def run(self, steps): """ @@ -428,7 +508,6 @@ def run(self, steps): def get_sim_time(self): return self.config.n_steps * self.config.parameters.integrator_params['timestep'] - def get_velocities(self): return self.sampler.sampler_state.velocities @@ -475,7 +554,6 @@ def get_pdb(self, file_name=None): output.close() return True - def get_nb_matrix(self, groups=None): with self.logger("get_nb_matrix", enter_message=False) as logger: if 'mmgbsa_contexts' not in self.__dict__: @@ -484,9 +562,7 @@ def get_nb_matrix(self, groups=None): ctx = cache.global_context_cache.get_context(self.sampler.thermodynamic_state)[0] forces = ctx.getState(getForces=True).getForces(asNumpy=True) - - - return {'apo' : forces[self.mmgbsa_idx['apo']], 'lig' : forces[self.mmgbsa_idx['lig']]} + return {'apo': forces[self.mmgbsa_idx['apo']], 'lig': forces[self.mmgbsa_idx['lig']]} def setup_component_contexts(self): with self.logger("setup_component_contexts", enter_message=True) as logger: @@ -522,7 +598,6 @@ def get_mmgbsa(self): com, lig, apo = self.get_enthalpies() return com - lig - apo - def get_enthalpies(self, groups=None): with self.logger("get_enthalpies", enter_message=False) as logger: if 'mmgbsa_contexts' not in self.__dict__: @@ -535,7 +610,8 @@ def get_enthalpies(self, groups=None): values = {} for phase in ['com', 'apo', 'lig']: self.mmgbsa_contexts[phase].setPositions(trajectory_positions[self.mmgbsa_idx[phase]]) - values[phase] = self.mmgbsa_contexts[phase].getState(getEnergy=True).getPotentialEnergy().value_in_unit(unit.kilojoule / unit.mole) + values[phase] = self.mmgbsa_contexts[phase].getState(getEnergy=True).getPotentialEnergy().value_in_unit( + unit.kilojoule / unit.mole) return values['com'], values['apo'], values['lig'] @@ -682,6 +758,7 @@ def get_enthalpies(self, groups=None): values = {} for phase in ['com', 'apo', 'lig']: self.mmgbsa_contexts[phase].setPositions(trajectory_positions[self.mmgbsa_idx[phase]]) - values[phase] = self.mmgbsa_contexts[phase].getState(getEnergy=True).getPotentialEnergy().value_in_unit(unit.kilojoule / unit.mole) + values[phase] = self.mmgbsa_contexts[phase].getState(getEnergy=True).getPotentialEnergy().value_in_unit( + unit.kilojoule / unit.mole) return values['com'], values['apo'], values['lig'] From 862cfda4e22d888c39a42702098608c650b39eab Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 23:46:55 -0500 Subject: [PATCH 122/271] updated examples --- rlmm/environment/openmmWrapper.py | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index e932cdc..40242e5 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -357,7 +357,7 @@ def relax(self, system): density=True, progress=True, remainingTime=True, speed=True, elapsedTime=True, separator='\t', totalSteps=step_size) - _trajectory = np.zeros((updates, positions.shape[0], 3)) + _trajectory = np.zeros((updates, self.system.getNumParticles(), 3)) for j in range(updates): context_integrator.step(delta) _ctx, _integrator = context_cache.get_context(thermo_state) @@ -366,7 +366,7 @@ def relax(self, system): system = _ctx.getSystem() positions, velocities = _state.getPositions(), _state.getVelocities() reporter.report(system, _state, delta * (j + 1)) - _trajectory[j] = positions.value_in_unit(unit.angstrom) + _trajectory[j] = _state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology)) _trajectory.image_molecules(inplace=True) _trajectory.save_hdf5("relax.h5") @@ -414,7 +414,7 @@ def relax_ligand(self, system): progress=True, remainingTime=True, speed=True, elapsedTime=True, separator='\t', totalSteps=step_size) - _trajectory = np.zeros((updates, positions.shape[0], 3)) + _trajectory = np.zeros((updates, self.system.getNumParticles(), 3)) for j in range(updates): context_integrator.step(delta) _ctx, _integrator = context_cache.get_context(thermo_state) @@ -423,7 +423,7 @@ def relax_ligand(self, system): system = _ctx.getSystem() positions, velocities = _state.getPositions(), _state.getVelocities() reporter.report(system, _state, delta * (j + 1)) - _trajectory[j] = positions.value_in_unit(unit.angstrom) + _trajectory[j] = _state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology)) _trajectory.image_molecules(inplace=True) _trajectory.save_hdf5("relax_ligand.h5") @@ -465,7 +465,7 @@ def warmup(self, system): systemMass=np.sum([self.system.getParticleMass(pid) for pid in range(self.system.getNumParticles())])) - _trajectory = np.zeros((temperatures * updates, positions.shape[0], 3)) + _trajectory = np.zeros((temperatures * updates, self.system.getNumParticles(), 3)) for i, temp in enumerate(temperatures): if i != 0: thermo_state = ThermodynamicState(system=system, @@ -491,7 +491,7 @@ def warmup(self, system): system = _ctx.getSystem() positions, velocities = _state.getPositions(), _state.getVelocities() reporter.report(system, _state, delta * (j + 1) * (i + 1)) - _trajectory[i * updates + j] = positions.value_in_unit(unit.angstrom) + _trajectory[i * updates + j] = _state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology)) _trajectory.image_molecules(inplace=True) From 4143b88f4cf18a2bf10ffdf7ef94c7da40b12e56 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 23:48:10 -0500 Subject: [PATCH 123/271] updated examples --- rlmm/environment/openmmWrapper.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 40242e5..61f17f0 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -465,7 +465,7 @@ def warmup(self, system): systemMass=np.sum([self.system.getParticleMass(pid) for pid in range(self.system.getNumParticles())])) - _trajectory = np.zeros((temperatures * updates, self.system.getNumParticles(), 3)) + _trajectory = np.zeros((len(temperatures) * updates, self.system.getNumParticles(), 3)) for i, temp in enumerate(temperatures): if i != 0: thermo_state = ThermodynamicState(system=system, From 34d16ad653e7f7e01832a03c4f41d38fe3a642b1 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 23:51:27 -0500 Subject: [PATCH 124/271] updated examples --- rlmm/environment/openmmWrapper.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 61f17f0..943db65 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -344,7 +344,7 @@ def relax(self, system): integrator) context.setPositions(positions) context.setVelocities(velocities) - context.setPeriodicBoxVectors(*system.getDefaultPeriodicBoxVectors) + context.setPeriodicBoxVectors(*system.getDefaultPeriodicBoxVectors()) mm.LocalEnergyMinimizer.minimize(context) velocities = context.getState(getVelocities=True).getVelocities() @@ -400,7 +400,7 @@ def relax_ligand(self, system): integrator) context.setPositions(positions) context.setVelocities(velocities) - context.setPeriodicBoxVectors(*system.getDefaultPeriodicBoxVectors) + context.setPeriodicBoxVectors(*system.getDefaultPeriodicBoxVectors()) mm.LocalEnergyMinimizer.minimize(context) velocities = context.getState(getVelocities=True).getVelocities() @@ -482,7 +482,7 @@ def warmup(self, system): integrator) context.setPositions(positions) context.setVelocities(velocities) - context.setPeriodicBoxVectors(*system.getDefaultPeriodicBoxVectors) + context.setPeriodicBoxVectors(*system.getDefaultPeriodicBoxVectors()) for j in range(updates): context_integrator.step(delta) _ctx, _integrator = context_cache.get_context(thermo_state) From 315a3e6a567f2f08548dbc1b0a2810fb00bd6cda Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Wed, 20 May 2020 23:57:27 -0500 Subject: [PATCH 125/271] updated examples --- rlmm/environment/openmmWrapper.py | 15 +++++++++++---- 1 file changed, 11 insertions(+), 4 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 943db65..a6f9b26 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -367,7 +367,9 @@ def relax(self, system): positions, velocities = _state.getPositions(), _state.getVelocities() reporter.report(system, _state, delta * (j + 1)) _trajectory[j] = _state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) - _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology)) + a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(*map(lambda x : x.value_in_unit(unit.angstrom), system.getDefaultPeriodicBoxVectors())) + _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]), + unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory[0]])) _trajectory.image_molecules(inplace=True) _trajectory.save_hdf5("relax.h5") return positions, velocities @@ -424,7 +426,11 @@ def relax_ligand(self, system): positions, velocities = _state.getPositions(), _state.getVelocities() reporter.report(system, _state, delta * (j + 1)) _trajectory[j] = _state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) - _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology)) + a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles( + *map(lambda x: x.value_in_unit(unit.angstrom), system.getDefaultPeriodicBoxVectors())) + _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), + unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]), + unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory[0]])) _trajectory.image_molecules(inplace=True) _trajectory.save_hdf5("relax_ligand.h5") return positions, velocities @@ -492,8 +498,9 @@ def warmup(self, system): positions, velocities = _state.getPositions(), _state.getVelocities() reporter.report(system, _state, delta * (j + 1) * (i + 1)) _trajectory[i * updates + j] = _state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) - - _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology)) + a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(*map(lambda x : x.value_in_unit(unit.angstrom), system.getDefaultPeriodicBoxVectors())) + _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]), + unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory[0]])) _trajectory.image_molecules(inplace=True) _trajectory.save_hdf5("warmup.h5") return positions, velocities From 38967d503f93d2dacbcbcc8a15d8d48d8c2a1494 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 00:10:40 -0500 Subject: [PATCH 126/271] updated examples --- rlmm/environment/openmmWrapper.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index a6f9b26..46e41dd 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -498,7 +498,7 @@ def warmup(self, system): positions, velocities = _state.getPositions(), _state.getVelocities() reporter.report(system, _state, delta * (j + 1) * (i + 1)) _trajectory[i * updates + j] = _state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) - a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(*map(lambda x : x.value_in_unit(unit.angstrom), system.getDefaultPeriodicBoxVectors())) + a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(*map(lambda x : x.value_in_unit(unit.angstrom), np.array(system.getDefaultPeriodicBoxVectors()))) _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]), unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory[0]])) _trajectory.image_molecules(inplace=True) From f7dcce9273f55a3403c45d87c4707a3f1f5e7507 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 00:17:08 -0500 Subject: [PATCH 127/271] updated examples --- rlmm/environment/openmmWrapper.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 46e41dd..dc09596 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -498,7 +498,7 @@ def warmup(self, system): positions, velocities = _state.getPositions(), _state.getVelocities() reporter.report(system, _state, delta * (j + 1) * (i + 1)) _trajectory[i * updates + j] = _state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) - a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(*map(lambda x : x.value_in_unit(unit.angstrom), np.array(system.getDefaultPeriodicBoxVectors()))) + a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(*map(lambda x : x.value_in_unit(unit.angstrom), self.config.systemloader.boxvec)) _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]), unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory[0]])) _trajectory.image_molecules(inplace=True) From 73cba3f6941d3065e9f007709b717cc316d74fe8 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 00:19:37 -0500 Subject: [PATCH 128/271] updated examples --- rlmm/environment/openmmWrapper.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index dc09596..779744e 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -498,7 +498,10 @@ def warmup(self, system): positions, velocities = _state.getPositions(), _state.getVelocities() reporter.report(system, _state, delta * (j + 1) * (i + 1)) _trajectory[i * updates + j] = _state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) - a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(*map(lambda x : x.value_in_unit(unit.angstrom), self.config.systemloader.boxvec)) + + a, b, c = self.config.systemloader.boxvec + a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) + a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a,b,c) _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]), unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory[0]])) _trajectory.image_molecules(inplace=True) From f44489d0ea6edbbb5cded583c16dd5a80c6d77e3 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 00:26:35 -0500 Subject: [PATCH 129/271] updated examples --- rlmm/environment/openmmWrapper.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 779744e..328d5e9 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -532,7 +532,9 @@ def get_coordinates(self): trajectory_positions = trajectory_positions.reshape( (1, trajectory_positions.shape[0], trajectory_positions.shape[1])) a, b, c = self.sampler.sampler_state.box_vectors + print("boxvec", a, b, c) a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) + a, b, c = np.array(a), np.array(b), np.array(c) a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a, b, c) trajectory_box_lengths = [[a, b, c]] trajectory_box_angles = [[alpha, beta, gamma]] From cdddcfaf3fb349ceef19360107ea5166f32a38b2 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 00:29:08 -0500 Subject: [PATCH 130/271] updated examples --- rlmm/environment/openmmWrapper.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 328d5e9..09e90a5 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -501,6 +501,9 @@ def warmup(self, system): a, b, c = self.config.systemloader.boxvec a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) + print("boxvec", a, b, c) + a, b, c = np.array(a), np.array(b), np.array(c) + print("boxvec", a, b, c) a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a,b,c) _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]), unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory[0]])) @@ -532,9 +535,7 @@ def get_coordinates(self): trajectory_positions = trajectory_positions.reshape( (1, trajectory_positions.shape[0], trajectory_positions.shape[1])) a, b, c = self.sampler.sampler_state.box_vectors - print("boxvec", a, b, c) a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) - a, b, c = np.array(a), np.array(b), np.array(c) a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a, b, c) trajectory_box_lengths = [[a, b, c]] trajectory_box_angles = [[alpha, beta, gamma]] From d7a100e9abe8241c6fea8d60a118e9ab1b20cda8 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 00:55:11 -0500 Subject: [PATCH 131/271] updated examples --- rlmm/environment/openmmWrapper.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 09e90a5..488aa0b 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -505,8 +505,8 @@ def warmup(self, system): a, b, c = np.array(a), np.array(b), np.array(c) print("boxvec", a, b, c) a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a,b,c) - _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]), - unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory[0]])) + _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]).reshape((_trajectory.shape[0],3)), + unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory[0]]).reshape((_trajectory.shape[0],3))) _trajectory.image_molecules(inplace=True) _trajectory.save_hdf5("warmup.h5") return positions, velocities From b50b46094d762ba42887b7cee36be9da3a987933 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 01:13:38 -0500 Subject: [PATCH 132/271] updated examples --- rlmm/environment/openmmWrapper.py | 1 + 1 file changed, 1 insertion(+) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 488aa0b..386828f 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -505,6 +505,7 @@ def warmup(self, system): a, b, c = np.array(a), np.array(b), np.array(c) print("boxvec", a, b, c) a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a,b,c) + print(a, b, c, alpha, beta, gamma) _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]).reshape((_trajectory.shape[0],3)), unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory[0]]).reshape((_trajectory.shape[0],3))) _trajectory.image_molecules(inplace=True) From 2d401d7c0c4104a4c1e2cb803db0092ed4209225 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 01:21:42 -0500 Subject: [PATCH 133/271] updated examples --- rlmm/environment/openmmWrapper.py | 28 +++++++++++++++++++--------- 1 file changed, 19 insertions(+), 9 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 386828f..b9949fb 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -367,9 +367,15 @@ def relax(self, system): positions, velocities = _state.getPositions(), _state.getVelocities() reporter.report(system, _state, delta * (j + 1)) _trajectory[j] = _state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) - a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(*map(lambda x : x.value_in_unit(unit.angstrom), system.getDefaultPeriodicBoxVectors())) - _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]), - unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory[0]])) + a, b, c = self.config.systemloader.boxvec + a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) + print("boxvec", a, b, c) + a, b, c = np.array(a), np.array(b), np.array(c) + print("boxvec", a, b, c) + a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a,b,c) + print(a, b, c, alpha, beta, gamma) + _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]).reshape((_trajectory.shape[0],3)), + unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory.shape[0]]).reshape((_trajectory.shape[0],3))) _trajectory.image_molecules(inplace=True) _trajectory.save_hdf5("relax.h5") return positions, velocities @@ -426,11 +432,15 @@ def relax_ligand(self, system): positions, velocities = _state.getPositions(), _state.getVelocities() reporter.report(system, _state, delta * (j + 1)) _trajectory[j] = _state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) - a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles( - *map(lambda x: x.value_in_unit(unit.angstrom), system.getDefaultPeriodicBoxVectors())) - _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), - unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]), - unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory[0]])) + a, b, c = self.config.systemloader.boxvec + a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) + print("boxvec", a, b, c) + a, b, c = np.array(a), np.array(b), np.array(c) + print("boxvec", a, b, c) + a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a,b,c) + print(a, b, c, alpha, beta, gamma) + _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]).reshape((_trajectory.shape[0],3)), + unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory.shape[0]]).reshape((_trajectory.shape[0],3))) _trajectory.image_molecules(inplace=True) _trajectory.save_hdf5("relax_ligand.h5") return positions, velocities @@ -507,7 +517,7 @@ def warmup(self, system): a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a,b,c) print(a, b, c, alpha, beta, gamma) _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]).reshape((_trajectory.shape[0],3)), - unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory[0]]).reshape((_trajectory.shape[0],3))) + unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory.shape[0]]).reshape((_trajectory.shape[0],3))) _trajectory.image_molecules(inplace=True) _trajectory.save_hdf5("warmup.h5") return positions, velocities From 6b4196e631fea04eb9112cebd2e8230c910c20e9 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 01:30:02 -0500 Subject: [PATCH 134/271] updated examples --- rlmm/environment/openmmWrapper.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index b9949fb..301022e 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -391,7 +391,9 @@ def relax_ligand(self, system): force.addPerParticleParameter("y0") force.addPerParticleParameter("z0") for i, atom_id in enumerate(md.Topology.from_openmm(topology).select("backbone")): - force.addParticle(atom_id, positions[atom_id]) + print(positions[atom_id]) + print(np.array(positions[atom_id], dtype=np.float64).flatten().value_in_unit(unit.nanometer)) + force.addParticle(atom_id, np.array(positions[atom_id], dtype=np.float64).flatten().value_in_unit(unit.nanometer)) system.addForce(force) integrator = integrators.GeodesicBAOABIntegrator( From 9759503bd0a24b2c8e1804bf8df38acd36f202e9 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 01:42:10 -0500 Subject: [PATCH 135/271] updated examples --- rlmm/environment/openmmWrapper.py | 12 +++++++++--- 1 file changed, 9 insertions(+), 3 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 301022e..06e72f6 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -390,9 +390,15 @@ def relax_ligand(self, system): force.addPerParticleParameter("x0") force.addPerParticleParameter("y0") force.addPerParticleParameter("z0") + positions_ = positions.value_in_unit(unit.nanometer) + print(positions_[0]) + + positions_ = np.array(positions_) + print(positions_.shape) + positions_ = positions_.astype(np.float32) for i, atom_id in enumerate(md.Topology.from_openmm(topology).select("backbone")): - print(positions[atom_id]) - print(np.array(positions[atom_id], dtype=np.float64).flatten().value_in_unit(unit.nanometer)) + print(positions_[atom_id]) + print(np.array(positions_[atom_id]).flatten()) force.addParticle(atom_id, np.array(positions[atom_id], dtype=np.float64).flatten().value_in_unit(unit.nanometer)) system.addForce(force) @@ -472,7 +478,7 @@ def warmup(self, system): velocities = context.getState(getVelocities=True) positions = context.getState(getPositions=True) - step_size = 10000 + step_size = 1000 updates = 10 delta = int(step_size / updates) reporter = StateDataReporter(sys.stdout, delta, step=True, time=True, potentialEnergy=True, From 983437f5f50d4b967461d0bba60a30db8705ad85 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 01:44:24 -0500 Subject: [PATCH 136/271] updated examples --- rlmm/environment/openmmWrapper.py | 11 +---------- 1 file changed, 1 insertion(+), 10 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 06e72f6..34026fb 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -369,9 +369,7 @@ def relax(self, system): _trajectory[j] = _state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) a, b, c = self.config.systemloader.boxvec a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) - print("boxvec", a, b, c) a, b, c = np.array(a), np.array(b), np.array(c) - print("boxvec", a, b, c) a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a,b,c) print(a, b, c, alpha, beta, gamma) _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]).reshape((_trajectory.shape[0],3)), @@ -391,15 +389,10 @@ def relax_ligand(self, system): force.addPerParticleParameter("y0") force.addPerParticleParameter("z0") positions_ = positions.value_in_unit(unit.nanometer) - print(positions_[0]) - positions_ = np.array(positions_) - print(positions_.shape) positions_ = positions_.astype(np.float32) for i, atom_id in enumerate(md.Topology.from_openmm(topology).select("backbone")): - print(positions_[atom_id]) - print(np.array(positions_[atom_id]).flatten()) - force.addParticle(atom_id, np.array(positions[atom_id], dtype=np.float64).flatten().value_in_unit(unit.nanometer)) + force.addParticle(atom_id, positions_[atom_id]) system.addForce(force) integrator = integrators.GeodesicBAOABIntegrator( @@ -442,9 +435,7 @@ def relax_ligand(self, system): _trajectory[j] = _state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) a, b, c = self.config.systemloader.boxvec a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) - print("boxvec", a, b, c) a, b, c = np.array(a), np.array(b), np.array(c) - print("boxvec", a, b, c) a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a,b,c) print(a, b, c, alpha, beta, gamma) _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]).reshape((_trajectory.shape[0],3)), From 6e095d7f33f55934d26abf47421e353b9996fb7b Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 01:51:28 -0500 Subject: [PATCH 137/271] updated examples --- rlmm/environment/openmmWrapper.py | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 34026fb..34b24d0 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -390,9 +390,15 @@ def relax_ligand(self, system): force.addPerParticleParameter("z0") positions_ = positions.value_in_unit(unit.nanometer) positions_ = np.array(positions_) - positions_ = positions_.astype(np.float32) + positions_ = positions_.astype(np.float64) for i, atom_id in enumerate(md.Topology.from_openmm(topology).select("backbone")): - force.addParticle(atom_id, positions_[atom_id]) + print(atom_id, positions_[atom_id]) + try: + force.addParticle(atom_id, positions_[atom_id]) + except: + print("ok?") + force.addParticle(atom_id, list(positions_[atom_id])) + system.addForce(force) integrator = integrators.GeodesicBAOABIntegrator( From 46b5e5f408198165cf89d3d29d423514b6b3865c Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 01:59:29 -0500 Subject: [PATCH 138/271] updated examples --- rlmm/environment/openmmWrapper.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 34b24d0..4df5723 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -392,9 +392,10 @@ def relax_ligand(self, system): positions_ = np.array(positions_) positions_ = positions_.astype(np.float64) for i, atom_id in enumerate(md.Topology.from_openmm(topology).select("backbone")): - print(atom_id, positions_[atom_id]) + print(atom_id, tuple(positions_[atom_id])) try: - force.addParticle(atom_id, positions_[atom_id]) + force.addParticle(atom_id, tuple(positions_[atom_id])) + print("tuple") except: print("ok?") force.addParticle(atom_id, list(positions_[atom_id])) From c5073bfc71025f1338f54cfb542dda1468035905 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 02:04:25 -0500 Subject: [PATCH 139/271] updated examples --- rlmm/environment/openmmWrapper.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 4df5723..e0f2153 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -394,11 +394,11 @@ def relax_ligand(self, system): for i, atom_id in enumerate(md.Topology.from_openmm(topology).select("backbone")): print(atom_id, tuple(positions_[atom_id])) try: - force.addParticle(atom_id, tuple(positions_[atom_id])) + force.addParticle(atom_id, tuple(float(positions_[atom_id][0]), float(positions_[atom_id][1]), float(positions_[atom_id][2]))) print("tuple") except: print("ok?") - force.addParticle(atom_id, list(positions_[atom_id])) + force.addParticle(atom_id, *positions_[atom_id]) system.addForce(force) From 4d0af836e03244ba8de83d9a58526a58f1b40228 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 02:06:47 -0500 Subject: [PATCH 140/271] updated examples --- rlmm/environment/openmmWrapper.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index e0f2153..2a2b5fd 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -394,7 +394,8 @@ def relax_ligand(self, system): for i, atom_id in enumerate(md.Topology.from_openmm(topology).select("backbone")): print(atom_id, tuple(positions_[atom_id])) try: - force.addParticle(atom_id, tuple(float(positions_[atom_id][0]), float(positions_[atom_id][1]), float(positions_[atom_id][2]))) + print(list([float(positions_[atom_id][0]), float(positions_[atom_id][1]), float(positions_[atom_id][2])])) + force.addParticle(atom_id, list([float(positions_[atom_id][0]), float(positions_[atom_id][1]), float(positions_[atom_id][2])])) print("tuple") except: print("ok?") From e1f3f85fb837f4b56c16d8991092995c41e5ddf2 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 02:08:54 -0500 Subject: [PATCH 141/271] updated examples --- rlmm/environment/openmmWrapper.py | 12 +++++------- 1 file changed, 5 insertions(+), 7 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 2a2b5fd..7daf806 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -393,13 +393,11 @@ def relax_ligand(self, system): positions_ = positions_.astype(np.float64) for i, atom_id in enumerate(md.Topology.from_openmm(topology).select("backbone")): print(atom_id, tuple(positions_[atom_id])) - try: - print(list([float(positions_[atom_id][0]), float(positions_[atom_id][1]), float(positions_[atom_id][2])])) - force.addParticle(atom_id, list([float(positions_[atom_id][0]), float(positions_[atom_id][1]), float(positions_[atom_id][2])])) - print("tuple") - except: - print("ok?") - force.addParticle(atom_id, *positions_[atom_id]) + print(list([float(positions_[atom_id][0]), float(positions_[atom_id][1]), float(positions_[atom_id][2])])) + pos=list([float(positions_[atom_id][0]), float(positions_[atom_id][1]), float(positions_[atom_id][2])]) + force.addParticle(atom_id, pos) + print("tuple") + system.addForce(force) From f5f93258c18115591beaa64a8604ca538258de02 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 02:24:58 -0500 Subject: [PATCH 142/271] updated examples --- rlmm/environment/openmmWrapper.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 7daf806..f84646c 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -393,8 +393,8 @@ def relax_ligand(self, system): positions_ = positions_.astype(np.float64) for i, atom_id in enumerate(md.Topology.from_openmm(topology).select("backbone")): print(atom_id, tuple(positions_[atom_id])) - print(list([float(positions_[atom_id][0]), float(positions_[atom_id][1]), float(positions_[atom_id][2])])) - pos=list([float(positions_[atom_id][0]), float(positions_[atom_id][1]), float(positions_[atom_id][2])]) + pos=tuple([float(positions_[atom_id][0]), float(positions_[atom_id][1]), float(positions_[atom_id][2])]) + print(pos) force.addParticle(atom_id, pos) print("tuple") From 454b8ac75b7f193a69551bb2232d298b4ef3b277 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 02:26:46 -0500 Subject: [PATCH 143/271] updated examples --- rlmm/environment/openmmWrapper.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index f84646c..6fa6ac7 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -395,7 +395,7 @@ def relax_ligand(self, system): print(atom_id, tuple(positions_[atom_id])) pos=tuple([float(positions_[atom_id][0]), float(positions_[atom_id][1]), float(positions_[atom_id][2])]) print(pos) - force.addParticle(atom_id, pos) + force.addParticle(atom_id, parameters=pos) print("tuple") From 399cce9faa152f02a1b4578a256c53b2187cd380 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 02:31:58 -0500 Subject: [PATCH 144/271] updated examples --- rlmm/environment/openmmWrapper.py | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 6fa6ac7..3d789d2 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -389,13 +389,15 @@ def relax_ligand(self, system): force.addPerParticleParameter("y0") force.addPerParticleParameter("z0") positions_ = positions.value_in_unit(unit.nanometer) - positions_ = np.array(positions_) - positions_ = positions_.astype(np.float64) + positions_ = positions_.astype(float) for i, atom_id in enumerate(md.Topology.from_openmm(topology).select("backbone")): print(atom_id, tuple(positions_[atom_id])) - pos=tuple([float(positions_[atom_id][0]), float(positions_[atom_id][1]), float(positions_[atom_id][2])]) + pos=list([float(positions_[atom_id][0]), float(positions_[atom_id][1]), float(positions_[atom_id][2])]) print(pos) - force.addParticle(atom_id, parameters=pos) + # force.addParticle(atom_id, parameters=pos) + idx = force.addParticle(atom_id) + print('id', atom_id, 'idx', idx) + force.setParticleParameters(idx, atom_id, pos) print("tuple") From 0865ea0a0ae790a223722b1f6cffadc78c8d08b4 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 02:37:00 -0500 Subject: [PATCH 145/271] updated examples --- rlmm/environment/openmmWrapper.py | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 3d789d2..c682ef1 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -389,11 +389,13 @@ def relax_ligand(self, system): force.addPerParticleParameter("y0") force.addPerParticleParameter("z0") positions_ = positions.value_in_unit(unit.nanometer) - positions_ = positions_.astype(float) + # positions_ = positions_.astype(float) for i, atom_id in enumerate(md.Topology.from_openmm(topology).select("backbone")): - print(atom_id, tuple(positions_[atom_id])) - pos=list([float(positions_[atom_id][0]), float(positions_[atom_id][1]), float(positions_[atom_id][2])]) - print(pos) + # print(atom_id, tuple(positions_[atom_id])) + # pos=list([float + # (positions_[atom_id][0]), float(positions_[atom_id][1]), float(positions_[atom_id][2])]) + pos = positions_[atom_id] + print(pos[atom_id]) # force.addParticle(atom_id, parameters=pos) idx = force.addParticle(atom_id) print('id', atom_id, 'idx', idx) From f43a105df249c26fbe3266398ca9820ba1c9a0f3 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 02:43:27 -0500 Subject: [PATCH 146/271] updated examples --- rlmm/environment/openmmWrapper.py | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index c682ef1..af1cfae 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -383,8 +383,11 @@ def relax_ligand(self, system): system, topology, positions, velocities = system ## BACKBONE RESTRAIN - force = mm.CustomExternalForce("k*((x-x0)^2+(y-y0)^2+(z-z0)^2)") - force.addGlobalParameter("k", 5.0 * unit.kilocalories_per_mole / unit.angstroms ** 2) + force = mm.CustomExternalForce('k_restr*periodicdistance(x, y, z, x0, y0, z0)^2') + # Add the restraint weight as a global parameter in kcal/mol/A^2 + force.addGlobalParameter("k_restr", 5.0) + # force.addGlobalParameter("k_restr", weight*unit.kilocalories_per_mole/unit.angstroms**2) + # Define the target xyz coords for the restraint as per-atom (per-particle) parameters force.addPerParticleParameter("x0") force.addPerParticleParameter("y0") force.addPerParticleParameter("z0") @@ -397,7 +400,9 @@ def relax_ligand(self, system): pos = positions_[atom_id] print(pos[atom_id]) # force.addParticle(atom_id, parameters=pos) - idx = force.addParticle(atom_id) + pops = mm.Vec3(pos[0], pos[1], pos[2]) + print(pops) + idx = force.addParticle(int(atom_id), pops) print('id', atom_id, 'idx', idx) force.setParticleParameters(idx, atom_id, pos) print("tuple") From 3b70478b5100c5b28c4256d5470407739ebb7ac4 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 02:45:52 -0500 Subject: [PATCH 147/271] updated examples --- rlmm/environment/openmmWrapper.py | 10 ---------- 1 file changed, 10 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index af1cfae..9719899 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -392,20 +392,10 @@ def relax_ligand(self, system): force.addPerParticleParameter("y0") force.addPerParticleParameter("z0") positions_ = positions.value_in_unit(unit.nanometer) - # positions_ = positions_.astype(float) for i, atom_id in enumerate(md.Topology.from_openmm(topology).select("backbone")): - # print(atom_id, tuple(positions_[atom_id])) - # pos=list([float - # (positions_[atom_id][0]), float(positions_[atom_id][1]), float(positions_[atom_id][2])]) pos = positions_[atom_id] - print(pos[atom_id]) - # force.addParticle(atom_id, parameters=pos) pops = mm.Vec3(pos[0], pos[1], pos[2]) - print(pops) idx = force.addParticle(int(atom_id), pops) - print('id', atom_id, 'idx', idx) - force.setParticleParameters(idx, atom_id, pos) - print("tuple") system.addForce(force) From f8083ea3b32bd350ece7922f6420316283bf29ec Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 02:49:16 -0500 Subject: [PATCH 148/271] updated examples --- rlmm/environment/openmmWrapper.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 9719899..aeead3c 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -423,8 +423,7 @@ def relax_ligand(self, system): updates = 10 delta = int(step_size / updates) reporter = StateDataReporter(sys.stdout, delta, step=True, time=True, potentialEnergy=True, - kineticEnergy=True, totalEnergy=True, temperature=True, volume=True, - density=True, + kineticEnergy=True, totalEnergy=True, temperature=True, progress=True, remainingTime=True, speed=True, elapsedTime=True, separator='\t', totalSteps=step_size) From 0142f0478753311ff295c342b1d618b9c0597d8f Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 03:06:20 -0500 Subject: [PATCH 149/271] updated examples --- rlmm/environment/openmmWrapper.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index aeead3c..e186c9b 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -353,8 +353,7 @@ def relax(self, system): updates = 10 delta = int(step_size / updates) reporter = StateDataReporter(sys.stdout, delta, step=True, time=True, potentialEnergy=True, - kineticEnergy=True, totalEnergy=True, temperature=True, volume=True, - density=True, + kineticEnergy=True, totalEnergy=True, temperature=True, progress=True, remainingTime=True, speed=True, elapsedTime=True, separator='\t', totalSteps=step_size) _trajectory = np.zeros((updates, self.system.getNumParticles(), 3)) From ec664855987638a8918c2fa4346fb05203d7afb9 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 16:10:25 -0500 Subject: [PATCH 150/271] updated examples --- rlmm/environment/openmmWrapper.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index e186c9b..2ea6613 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -375,6 +375,10 @@ def relax(self, system): unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory.shape[0]]).reshape((_trajectory.shape[0],3))) _trajectory.image_molecules(inplace=True) _trajectory.save_hdf5("relax.h5") + import parmed + structure = parmed.openmm.topsystem.load_topology(self.topology, system, positions) + structure.save('system.prmtop', overwrite=True) + exit() return positions, velocities def relax_ligand(self, system): From 000a4f83ca01cfa68c567adc96c3758213ca4ebd Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 16:37:14 -0500 Subject: [PATCH 151/271] updated examples --- rlmm/environment/openmmWrapper.py | 132 +++++++++++++++++------------- rlmm/environment/systemloader.py | 7 +- 2 files changed, 78 insertions(+), 61 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 2ea6613..f135ef6 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -1,3 +1,4 @@ +import copy import math import sys from glob import glob @@ -6,6 +7,7 @@ import mdtraj as md import mdtraj.utils as mdtrajutils import numpy as np +import parmed import simtk.openmm as mm from openmmtools import cache from openmmtools import integrators @@ -17,6 +19,7 @@ from simtk.openmm import app from rlmm.utils.config import Config +from rlmm.utils.loggers import StateDataReporter from rlmm.utils.loggers import make_message_writer @@ -272,9 +275,13 @@ def __init__(self, config_: Config, old_sampler_state=None): self.config.parameters.platform_config) cache.global_context_cache.time_to_live = 10 prot_atoms = None + logger.log("Building parmed structure") + structure = parmed.openmm.topsystem.load_topology(self.topology, system, self.config.systemloader.positions) + logger.log("saving system") + structure.save('relax.prmtop', overwrite=True) positions, velocities = self.warmup( self.config.systemloader.get_warmup_system(self.config.warmupparameters.createSystem)) - positions, velocities = self.relax_ligand((system, self.topology, positions, velocities)) + positions, velocities = self.relax_ligand((copy.deepcopy(system), self.topology, positions, velocities)) positions, velocities = self.relax((system, self.topology, positions, velocities)) else: system = self.config.systemloader.system @@ -327,62 +334,64 @@ def __init__(self, config_: Config, old_sampler_state=None): self.setup_component_contexts() def relax(self, system): - from rlmm.utils.loggers import StateDataReporter - system, topology, positions, velocities = system - - integrator = integrators.GeodesicBAOABIntegrator( - temperature=self.config.warmupparameters.integrator_params['temperature'], - collision_rate=self.config.warmupparameters.integrator_params['collision_rate'], - timestep=self.config.warmupparameters.integrator_params['timestep'], - constraint_tolerance=self.config.warmupparameters.integrator_setConstraintTolerance) - thermo_state = ThermodynamicState(system=system, - temperature=self.config.warmupparameters.integrator_params['temperature']) + with self.logger('relax') as logger: + system, topology, positions, velocities = system + + integrator = integrators.GeodesicBAOABIntegrator( + temperature=self.config.warmupparameters.integrator_params['temperature'], + collision_rate=self.config.warmupparameters.integrator_params['collision_rate'], + timestep=self.config.warmupparameters.integrator_params['timestep'], + constraint_tolerance=self.config.warmupparameters.integrator_setConstraintTolerance) + thermo_state = ThermodynamicState(system=system, + temperature=self.config.warmupparameters.integrator_params['temperature']) + + context_cache = cache.ContextCache(self.config.warmupparameters.platform, + self.config.warmupparameters.platform_config) + context, context_integrator = context_cache.get_context(thermo_state, + integrator) + context.setPositions(positions) + context.setVelocities(velocities) + context.setPeriodicBoxVectors(*system.getDefaultPeriodicBoxVectors()) + + mm.LocalEnergyMinimizer.minimize(context) + velocities = context.getState(getVelocities=True).getVelocities() + positions = context.getState(getPositions=True).getPositions() + step_size = 10000 + updates = 10 + delta = int(step_size / updates) + reporter = StateDataReporter(sys.stdout, delta, step=True, time=True, potentialEnergy=True, + kineticEnergy=True, totalEnergy=True, temperature=True, + progress=True, remainingTime=True, speed=True, elapsedTime=True, + separator='\t', + totalSteps=step_size) + _trajectory = np.zeros((updates, self.system.getNumParticles(), 3)) + for j in range(updates): + context_integrator.step(delta) + _ctx, _integrator = context_cache.get_context(thermo_state) + _state = _ctx.getState(getPositions=True, getVelocities=True, getForces=True, + getEnergy=True, getParameters=True, enforcePeriodicBox=False) + system = _ctx.getSystem() + positions, velocities = _state.getPositions(), _state.getVelocities() + reporter.report(system, _state, delta * (j + 1)) + _trajectory[j] = _state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) + a, b, c = self.config.systemloader.boxvec + a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) + a, b, c = np.array(a), np.array(b), np.array(c) + a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a, b, c) + _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), + unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]).reshape( + (_trajectory.shape[0], 3)), + unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory.shape[0]]).reshape( + (_trajectory.shape[0], 3))) + _trajectory.image_molecules(inplace=True) + _trajectory.save_hdf5("relax.h5") + _trajectory.save_mdcrd("relax.crd") - context_cache = cache.ContextCache(self.config.warmupparameters.platform, - self.config.warmupparameters.platform_config) - context, context_integrator = context_cache.get_context(thermo_state, - integrator) - context.setPositions(positions) - context.setVelocities(velocities) - context.setPeriodicBoxVectors(*system.getDefaultPeriodicBoxVectors()) - mm.LocalEnergyMinimizer.minimize(context) - velocities = context.getState(getVelocities=True).getVelocities() - positions = context.getState(getPositions=True).getPositions() - step_size = 10000 - updates = 10 - delta = int(step_size / updates) - reporter = StateDataReporter(sys.stdout, delta, step=True, time=True, potentialEnergy=True, - kineticEnergy=True, totalEnergy=True, temperature=True, - progress=True, remainingTime=True, speed=True, elapsedTime=True, separator='\t', - totalSteps=step_size) - _trajectory = np.zeros((updates, self.system.getNumParticles(), 3)) - for j in range(updates): - context_integrator.step(delta) - _ctx, _integrator = context_cache.get_context(thermo_state) - _state = _ctx.getState(getPositions=True, getVelocities=True, getForces=True, - getEnergy=True, getParameters=True, enforcePeriodicBox=False) - system = _ctx.getSystem() - positions, velocities = _state.getPositions(), _state.getVelocities() - reporter.report(system, _state, delta * (j + 1)) - _trajectory[j] = _state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) - a, b, c = self.config.systemloader.boxvec - a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) - a, b, c = np.array(a), np.array(b), np.array(c) - a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a,b,c) - print(a, b, c, alpha, beta, gamma) - _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]).reshape((_trajectory.shape[0],3)), - unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory.shape[0]]).reshape((_trajectory.shape[0],3))) - _trajectory.image_molecules(inplace=True) - _trajectory.save_hdf5("relax.h5") - import parmed - structure = parmed.openmm.topsystem.load_topology(self.topology, system, positions) - structure.save('system.prmtop', overwrite=True) - exit() + exit() return positions, velocities def relax_ligand(self, system): - from rlmm.utils.loggers import StateDataReporter system, topology, positions, velocities = system ## BACKBONE RESTRAIN @@ -400,7 +409,6 @@ def relax_ligand(self, system): pops = mm.Vec3(pos[0], pos[1], pos[2]) idx = force.addParticle(int(atom_id), pops) - system.addForce(force) integrator = integrators.GeodesicBAOABIntegrator( @@ -443,10 +451,13 @@ def relax_ligand(self, system): a, b, c = self.config.systemloader.boxvec a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) a, b, c = np.array(a), np.array(b), np.array(c) - a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a,b,c) + a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a, b, c) print(a, b, c, alpha, beta, gamma) - _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]).reshape((_trajectory.shape[0],3)), - unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory.shape[0]]).reshape((_trajectory.shape[0],3))) + _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), + unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]).reshape( + (_trajectory.shape[0], 3)), + unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory.shape[0]]).reshape( + (_trajectory.shape[0], 3))) _trajectory.image_molecules(inplace=True) _trajectory.save_hdf5("relax_ligand.h5") return positions, velocities @@ -520,10 +531,13 @@ def warmup(self, system): print("boxvec", a, b, c) a, b, c = np.array(a), np.array(b), np.array(c) print("boxvec", a, b, c) - a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a,b,c) + a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a, b, c) print(a, b, c, alpha, beta, gamma) - _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]).reshape((_trajectory.shape[0],3)), - unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory.shape[0]]).reshape((_trajectory.shape[0],3))) + _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), + unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]).reshape( + (_trajectory.shape[0], 3)), + unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory.shape[0]]).reshape( + (_trajectory.shape[0], 3))) _trajectory.image_molecules(inplace=True) _trajectory.save_hdf5("warmup.h5") return positions, velocities diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 26cc142..cafec9f 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -114,7 +114,9 @@ def __setup_system_ex_warmup(self): import mdtraj as md with self.logger("__setup_system_ex_warmup") as logger: amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml'] - small_molecule_forcefield = 'openff-1.1.0' + # small_molecule_forcefield = 'openff-1.1.0' + small_molecule_forcefield = 'gaff-2.11' + openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, forcefield_kwargs=self.warmupparams, molecules=[self.mol], @@ -141,7 +143,8 @@ def __setup_system_ex(self): with self.logger("__setup_system_ex") as logger: if "openmm_system_generator" not in self.__dict__: amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml'] - small_molecule_forcefield = 'openff-1.1.0' + # small_molecule_forcefield = 'openff-1.1.0' + small_molecule_forcefield = 'gaff-2.11' self.openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, forcefield_kwargs=self.params, molecules=[self.mol], From cf3bb326204f90386e3fb2eadef48690f7bf4a35 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 16:51:20 -0500 Subject: [PATCH 152/271] updated examples --- rlmm/environment/openmmWrapper.py | 5 +---- rlmm/environment/systemloader.py | 31 +++++++++++++++++++++++-------- 2 files changed, 24 insertions(+), 12 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index f135ef6..f7c2098 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -275,10 +275,7 @@ def __init__(self, config_: Config, old_sampler_state=None): self.config.parameters.platform_config) cache.global_context_cache.time_to_live = 10 prot_atoms = None - logger.log("Building parmed structure") - structure = parmed.openmm.topsystem.load_topology(self.topology, system, self.config.systemloader.positions) - logger.log("saving system") - structure.save('relax.prmtop', overwrite=True) + positions, velocities = self.warmup( self.config.systemloader.get_warmup_system(self.config.warmupparameters.createSystem)) positions, velocities = self.relax_ligand((copy.deepcopy(system), self.topology, positions, velocities)) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index cafec9f..885a006 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -118,10 +118,10 @@ def __setup_system_ex_warmup(self): small_molecule_forcefield = 'gaff-2.11' openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, - forcefield_kwargs=self.warmupparams, - molecules=[self.mol], - small_molecule_forcefield=small_molecule_forcefield, - ) + forcefield_kwargs=self.warmupparams, + molecules=[self.mol], + small_molecule_forcefield=small_molecule_forcefield, + ) boxvec = self.boxvec system = openmm_system_generator.create_system(self.topology) @@ -135,8 +135,6 @@ def __setup_system_ex_warmup(self): cs += 1 system.setParticleMass(i, 0 * unit.dalton) - - return system, self.topology, self.positions def __setup_system_ex(self): @@ -150,6 +148,16 @@ def __setup_system_ex(self): molecules=[self.mol], small_molecule_forcefield=small_molecule_forcefield, ) + openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, + forcefield_kwargs={'nonbondedMethod': app.PME, + 'ewaldErrorTolerance': 0.0005, + 'rigidWater': False, + 'removeCMMotion': False, + 'nonbondedCutoff': 1.0 * unit.nanometer}, + molecules=[self.mol], + small_molecule_forcefield=small_molecule_forcefield, + ) + else: self.openmm_system_generator.add_molecules([self.mol]) @@ -161,6 +169,14 @@ def __setup_system_ex(self): self.system = self.openmm_system_generator.create_system(self.topology) self.system.setDefaultPeriodicBoxVectors(*self.modeller.getTopology().getPeriodicBoxVectors()) + logger.log("Building parmed structure") + import parmed + _system = openmm_system_generator.create_system(self.topology) + structure = parmed.openmm.topsystem.load_topology(self.topology, _system, self.positions) + logger.log("saving system") + structure.save('relax.prmtop', overwrite=True, format='amber') + exit() + with open("{}".format(self.config.pdb_file_name), 'w') as f: app.PDBFile.writeFile(self.topology, self.positions, file=f, keepIds=True) logger.log("wrote ", "{}".format(self.config.pdb_file_name)) @@ -254,8 +270,7 @@ def get_warmup_system(self, params): if self.config.explicit: return self.__setup_system_ex_warmup() else: - assert(False) - + assert (False) def get_system(self, params, explict=False, save_parms=True): """ From 15d65f1ba326a35a296cbe001225358d0c072ed0 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 17:17:38 -0500 Subject: [PATCH 153/271] updated examples --- rlmm/environment/systemloader.py | 528 ++++++++++++++++++++----------- 1 file changed, 351 insertions(+), 177 deletions(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 885a006..c95076d 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -7,11 +7,11 @@ from openeye import oechem, oequacpac from openforcefield.topology import Molecule -from openmmforcefields.generators import SystemGenerator from pdbfixer import PDBFixer from pymol import cmd, stored from simtk import unit from simtk.openmm import app +import mdtraj as md from rlmm.utils.config import Config from rlmm.utils.loggers import make_message_writer @@ -110,82 +110,9 @@ def __init__(self, config_: Config): def get_mobile(self): return len(self.pdb.positions) - def __setup_system_ex_warmup(self): - import mdtraj as md - with self.logger("__setup_system_ex_warmup") as logger: - amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml'] - # small_molecule_forcefield = 'openff-1.1.0' - small_molecule_forcefield = 'gaff-2.11' - - openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, - forcefield_kwargs=self.warmupparams, - molecules=[self.mol], - small_molecule_forcefield=small_molecule_forcefield, - ) - - boxvec = self.boxvec - system = openmm_system_generator.create_system(self.topology) - system.setDefaultPeriodicBoxVectors(*boxvec) - - topology = md.Topology.from_openmm(self.topology) - cs = 0 - for i, atom in enumerate(topology.atoms): - if atom.residue.name.lower() in ['hoh', 'cl', 'na']: - continue # Skip these atoms - cs += 1 - system.setParticleMass(i, 0 * unit.dalton) - - return system, self.topology, self.positions - - def __setup_system_ex(self): - with self.logger("__setup_system_ex") as logger: - if "openmm_system_generator" not in self.__dict__: - amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml'] - # small_molecule_forcefield = 'openff-1.1.0' - small_molecule_forcefield = 'gaff-2.11' - self.openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, - forcefield_kwargs=self.params, - molecules=[self.mol], - small_molecule_forcefield=small_molecule_forcefield, - ) - openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, - forcefield_kwargs={'nonbondedMethod': app.PME, - 'ewaldErrorTolerance': 0.0005, - 'rigidWater': False, - 'removeCMMotion': False, - 'nonbondedCutoff': 1.0 * unit.nanometer}, - molecules=[self.mol], - small_molecule_forcefield=small_molecule_forcefield, - ) - - else: - self.openmm_system_generator.add_molecules([self.mol]) - - self.modeller = app.Modeller(self.topology, self.positions) - self.modeller.addSolvent(self.openmm_system_generator.forcefield, model='tip3p', - ionicStrength=100 * unit.millimolar, padding=1.0 * unit.nanometers) - self.boxvec = self.modeller.getTopology().getPeriodicBoxVectors() - self.topology, self.positions = self.modeller.getTopology(), self.modeller.getPositions() - self.system = self.openmm_system_generator.create_system(self.topology) - self.system.setDefaultPeriodicBoxVectors(*self.modeller.getTopology().getPeriodicBoxVectors()) - - logger.log("Building parmed structure") - import parmed - _system = openmm_system_generator.create_system(self.topology) - structure = parmed.openmm.topsystem.load_topology(self.topology, _system, self.positions) - logger.log("saving system") - structure.save('relax.prmtop', overwrite=True, format='amber') - exit() - - with open("{}".format(self.config.pdb_file_name), 'w') as f: - app.PDBFile.writeFile(self.topology, self.positions, file=f, keepIds=True) - logger.log("wrote ", "{}".format(self.config.pdb_file_name)) - with open("{}".format(self.config.pdb_file_name), 'r') as f: - self.pdb = app.PDBFile(f) - return self.system, self.topology, self.positions - - def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_params=None, save_prefix=None): + def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_params=None, save_prefix=None): # TODO Austin is this + curr_path = os.getcwd() with self.logger("__setup_system_im") as logger: try: with tempfile.TemporaryDirectory() as dirpath: @@ -238,8 +165,9 @@ def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p leap.write("saveAmberParm rec apo.prmtop apo.inpcrd\n") leap.write("lig = loadmol2 lig.mol2\n") leap.write("loadAmberParams lig.frcmod\n") - leap.write("com = combine {rec lig}\n") leap.write("saveAmberParm lig lig.prmtop lig.inpcrd\n") + leap.write("com = combine {rec lig}\n") + leap.write("solvateBox com WATBOX216 10\n") leap.write("saveAmberParm com com.prmtop com.inpcrd\n") leap.write("quit\n") try: @@ -250,122 +178,368 @@ def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p prmtop = app.AmberPrmtopFile(f'com.prmtop') inpcrd = app.AmberInpcrdFile(f'com.inpcrd') - - self.system = prmtop.createSystem(**self.params) - self.topology, self.positions = prmtop.topology, inpcrd.positions - return self.system, self.topology, self.positions + shutil.copy('com.prmtop', curr_path + "/com.prmtop") + system = prmtop.createSystem(**self.params) + topology, positions = prmtop.topology, inpcrd.positions + + topology = md.Topology.from_openmm(topology) + cs = 0 + for i, atom in enumerate(topology.atoms): + if atom.residue.name.lower() in ['hoh', 'cl', 'na']: + continue # Skip these atoms + cs += 1 + system.setParticleMass(i, 0 * unit.dalton) + return system, topology, positions except Exception as e: logger.error("EXCEPTION CAUGHT BAD SPOT", e.output.decode("UTF-8")) - def get_warmup_system(self, params): - """ - :param params: - :return: - """ - with self.logger("get_system") as logger: - self.warmupparams = params +# def __setup_system_ex_warmup(self): +# import mdtraj as md +# with self.logger("__setup_system_ex_warmup") as logger: +# amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml'] +# # small_molecule_forcefield = 'openff-1.1.0' +# small_molecule_forcefield = 'gaff-2.11' +# +# openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, +# forcefield_kwargs=self.warmupparams, +# molecules=[self.mol], +# small_molecule_forcefield=small_molecule_forcefield, +# ) +# +# boxvec = self.boxvec +# system = openmm_system_generator.create_system(self.topology) +# system.setDefaultPeriodicBoxVectors(*boxvec) +# +# topology = md.Topology.from_openmm(self.topology) +# cs = 0 +# for i, atom in enumerate(topology.atoms): +# if atom.residue.name.lower() in ['hoh', 'cl', 'na']: +# continue # Skip these atoms +# cs += 1 +# system.setParticleMass(i, 0 * unit.dalton) +# +# return system, self.topology, self.positions + +# def __setup_system_ex(self): +# with self.logger("__setup_system_ex") as logger: +# if "openmm_system_generator" not in self.__dict__: +# amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml'] +# # small_molecule_forcefield = 'openff-1.1.0' +# small_molecule_forcefield = 'gaff-2.11' +# self.openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, +# forcefield_kwargs=self.params, +# molecules=[self.mol], +# small_molecule_forcefield=small_molecule_forcefield, +# ) +# openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, +# forcefield_kwargs={'nonbondedMethod': app.PME, +# 'ewaldErrorTolerance': 0.0005, +# 'rigidWater': False, +# 'removeCMMotion': False, +# 'nonbondedCutoff': 1.0 * unit.nanometer}, +# molecules=[self.mol], +# small_molecule_forcefield=small_molecule_forcefield, +# ) +# +# else: +# self.openmm_system_generator.add_molecules([self.mol]) +# +# self.modeller = app.Modeller(self.topology, self.positions) +# self.modeller.addSolvent(self.openmm_system_generator.forcefield, model='tip3p', +# ionicStrength=100 * unit.millimolar, padding=1.0 * unit.nanometers) +# self.boxvec = self.modeller.getTopology().getPeriodicBoxVectors() +# self.topology, self.positions = self.modeller.getTopology(), self.modeller.getPositions() +# self.system = self.openmm_system_generator.create_system(self.topology) +# self.system.setDefaultPeriodicBoxVectors(*self.modeller.getTopology().getPeriodicBoxVectors()) +# +# logger.log("Building parmed structure") +# import parmed +# _system = openmm_system_generator.create_system(self.topology) +# structure = parmed.openmm.topsystem.load_topology(self.topology, _system, self.positions) +# logger.log("saving system") +# structure.save('relax.prmtop', overwrite=True, format='amber') +# exit() +# +# with open("{}".format(self.config.pdb_file_name), 'w') as f: +# app.PDBFile.writeFile(self.topology, self.positions, file=f, keepIds=True) +# logger.log("wrote ", "{}".format(self.config.pdb_file_name)) +# with open("{}".format(self.config.pdb_file_name), 'r') as f: +# self.pdb = app.PDBFile(f) +# return self.system, self.topology, self.positions + +def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_params=None, save_prefix=None): + # TODO Austin is this + curr_path = os.getcwd() + with self.logger("__setup_system_im") as logger: + try: + with tempfile.TemporaryDirectory() as dirpath: + shutil.copy(f'{self.config.tempdir}apo.pdb', f"{dirpath}/apo.pdb") - logger.log("Loading inital system", self.config.pdb_file_name) - if self.config.explicit: - return self.__setup_system_ex_warmup() - else: - assert (False) + cmd.reinitialize() + cmd.load(f'{dirpath}/apo.pdb') + cmd.remove("polymer") + cmd.save(f'{dirpath}/lig.pdb') + cmd.save(f'{dirpath}/lig.mol2') + ifs = oechem.oemolistream(f'{dirpath}/lig.pdb') + oemol = oechem.OEMol() + oechem.OEReadMolecule(ifs, oemol) + ifs.close() + ofs = oechem.oemolostream() + oemol.SetTitle("UNL") + oechem.OEAddExplicitHydrogens(oemol) + oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) + if ofs.open(f'{dirpath}/charged.mol2'): + oechem.OEWriteMolecule(ofs, oemol) + ofs.close() - def get_system(self, params, explict=False, save_parms=True): - """ + cmd.reinitialize() + cmd.load(f'{dirpath}/apo.pdb') + cmd.remove("resn UNL or resn UNK") + cmd.remove("not polymer") + cmd.remove("hydrogens") + cmd.save(f'{dirpath}/apo.pdb') + + with working_directory(dirpath): + subprocess.run( + f'antechamber -i lig.pdb -fi pdb -o lig.mol2 -fo mol2 -pf y -an y -a charged.mol2 -fa mol2 -ao crg', + shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) + subprocess.run(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod', shell=True, + stdout=subprocess.DEVNULL, + stderr=subprocess.DEVNULL) + try: + subprocess.run(f'pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry', shell=True, + stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) + except subprocess.CalledProcessError as e: + logger.error("Known bug, pdb4amber returns error when there was no error", e.output) + pass + + # Wrap tleap + with open('leap.in', 'w+') as leap: + leap.write("source leaprc.protein.ff14SBonlysc\n") + leap.write("source leaprc.gaff\n") + leap.write("set default PBRadii mbondi3\n") + leap.write("rec = loadPDB apo_new.pdb # May need full filepath?\n") + leap.write("saveAmberParm rec apo.prmtop apo.inpcrd\n") + leap.write("lig = loadmol2 lig.mol2\n") + leap.write("loadAmberParams lig.frcmod\n") + leap.write("saveAmberParm lig lig.prmtop lig.inpcrd\n") + leap.write("com = combine {rec lig}\n") + leap.write("solvateBox com WATBOX216 10\n") + leap.write("saveAmberParm com com.prmtop com.inpcrd\n") + leap.write("quit\n") + try: + subprocess.check_output(f'tleap -f leap.in', shell=True) + except subprocess.CalledProcessError as e: + logger.error("tleap error", e.output.decode("UTF-8")) + exit() + + prmtop = app.AmberPrmtopFile(f'com.prmtop') + inpcrd = app.AmberInpcrdFile(f'com.inpcrd') + shutil.copy('com.prmtop', curr_path + "/com.prmtop") + self.system = prmtop.createSystem(**self.params) + self.topology, self.positions = prmtop.topology, inpcrd.positions + with open("{}".format(self.config.pdb_file_name), 'w') as f: + app.PDBFile.writeFile(self.topology, self.positions, file=f, keepIds=True) + logger.log("wrote ", "{}".format(self.config.pdb_file_name)) + with open("{}".format(self.config.pdb_file_name), 'r') as f: + self.pdb = app.PDBFile(f) + return self.system, self.topology, self.positions + except Exception as e: + logger.error("EXCEPTION CAUGHT BAD SPOT", e.output.decode("UTF-8")) + + +def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_params=None, save_prefix=None): + # TODO Austin is this + with self.logger("__setup_system_im") as logger: + try: + with tempfile.TemporaryDirectory() as dirpath: + shutil.copy(f'{self.config.tempdir}apo.pdb', f"{dirpath}/apo.pdb") - :param params: - :return: - """ - with self.logger("get_system") as logger: - self.params = params + cmd.reinitialize() + cmd.load(f'{dirpath}/apo.pdb') + cmd.remove("polymer") + cmd.save(f'{dirpath}/lig.pdb') + cmd.save(f'{dirpath}/lig.mol2') + ifs = oechem.oemolistream(f'{dirpath}/lig.pdb') + oemol = oechem.OEMol() + oechem.OEReadMolecule(ifs, oemol) + ifs.close() + ofs = oechem.oemolostream() + oemol.SetTitle("UNL") + oechem.OEAddExplicitHydrogens(oemol) + oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) + if ofs.open(f'{dirpath}/charged.mol2'): + oechem.OEWriteMolecule(ofs, oemol) + ofs.close() + + cmd.reinitialize() + cmd.load(f'{dirpath}/apo.pdb') + cmd.remove("resn UNL or resn UNK") + cmd.remove("not polymer") + cmd.remove("hydrogens") + cmd.save(f'{dirpath}/apo.pdb') + + with working_directory(dirpath): + subprocess.run( + f'antechamber -i lig.pdb -fi pdb -o lig.mol2 -fo mol2 -pf y -an y -a charged.mol2 -fa mol2 -ao crg', + shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) + subprocess.run(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod', shell=True, + stdout=subprocess.DEVNULL, + stderr=subprocess.DEVNULL) + try: + subprocess.run(f'pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry', shell=True, + stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) + except subprocess.CalledProcessError as e: + logger.error("Known bug, pdb4amber returns error when there was no error", e.output) + pass + + # Wrap tleap + with open('leap.in', 'w+') as leap: + leap.write("source leaprc.protein.ff14SBonlysc\n") + leap.write("source leaprc.gaff\n") + leap.write("set default PBRadii mbondi3\n") + leap.write("rec = loadPDB apo_new.pdb # May need full filepath?\n") + leap.write("saveAmberParm rec apo.prmtop apo.inpcrd\n") + leap.write("lig = loadmol2 lig.mol2\n") + leap.write("loadAmberParams lig.frcmod\n") + leap.write("com = combine {rec lig}\n") + leap.write("saveAmberParm lig lig.prmtop lig.inpcrd\n") + leap.write("saveAmberParm com com.prmtop com.inpcrd\n") + leap.write("quit\n") + try: + subprocess.check_output(f'tleap -f leap.in', shell=True) + except subprocess.CalledProcessError as e: + logger.error("tleap error", e.output.decode("UTF-8")) + exit() + + prmtop = app.AmberPrmtopFile(f'com.prmtop') + inpcrd = app.AmberInpcrdFile(f'com.inpcrd') + + self.system = prmtop.createSystem(**self.params) + self.topology, self.positions = prmtop.topology, inpcrd.positions + return self.system, self.topology, self.positions + except Exception as e: + logger.error("EXCEPTION CAUGHT BAD SPOT", e.output.decode("UTF-8")) + + +def get_warmup_system(self, params): + """ + + :param params: + :return: + """ + with self.logger("get_system") as logger: + self.warmupparams = params + + logger.log("Loading inital system", self.config.pdb_file_name) + if self.config.explicit: + return self.__setup_system_ex_warmup() + else: + assert (False) + + +def get_system(self, params, explict=False, save_parms=True): + """ + + :param params: + :return: + """ + with self.logger("get_system") as logger: + self.params = params + + logger.log("Loading inital system", self.config.pdb_file_name) + self.pdb = app.PDBFile(self.config.pdb_file_name) + self.topology, self.positions = self.pdb.topology, self.pdb.positions + shutil.copy(self.config.pdb_file_name, self.config.tempdir + "apo.pdb") + if self.config.explicit: + self.system, self.topology, self.positions = self.__setup_system_ex() + else: + self.system, self.topology, self.positions = self.__setup_system_im( + lig_mol=self.config.ligand_file_name, + save_params=os.getcwd() + "/" + self.config.tempdir, save_prefix='inital_') + + return self.system + + +def reload_system(self, ln: str, smis: oechem.OEMol, old_pdb: str, is_oe_already: bool = False): + with self.logger("reload_system") as logger: + logger.log("Loading {} with new smiles {}".format(old_pdb, ln)) + with tempfile.TemporaryDirectory() as dirpath: + self.mol = Molecule.from_smiles(ln, hydrogens_are_explicit=True, allow_undefined_stereo=True) + + ofs = oechem.oemolostream("{}/newlig.mol2".format(dirpath)) + oechem.OEWriteMolecule(ofs, smis) + ofs.close() + cmd.reinitialize() + cmd.load(old_pdb) + cmd.remove("not polymer") + cmd.load("{}/newlig.mol2".format(dirpath), "UNL") + cmd.alter("UNL", "resn='UNL'") + cmd.alter("UNL", "chain='A'") + self.config.pdb_file_name = self.config.tempdir + "reloaded.pdb" + cmd.save(self.config.pdb_file_name) + cmd.save(self.config.tempdir + "apo.pdb") - logger.log("Loading inital system", self.config.pdb_file_name) - self.pdb = app.PDBFile(self.config.pdb_file_name) - self.topology, self.positions = self.pdb.topology, self.pdb.positions - shutil.copy(self.config.pdb_file_name, self.config.tempdir + "apo.pdb") + with open(self.config.pdb_file_name, 'r') as f: + self.pdb = app.PDBFile(f) + self.positions, self.topology = self.pdb.getPositions(), self.pdb.getTopology() if self.config.explicit: self.system, self.topology, self.positions = self.__setup_system_ex() else: - self.system, self.topology, self.positions = self.__setup_system_im( - lig_mol=self.config.ligand_file_name, - save_params=os.getcwd() + "/" + self.config.tempdir, save_prefix='inital_') + self.system, self.topology, self.positions = self.__setup_system_im(oemol=smis) - return self.system + return self.system - def reload_system(self, ln: str, smis: oechem.OEMol, old_pdb: str, is_oe_already: bool = False): - with self.logger("reload_system") as logger: - logger.log("Loading {} with new smiles {}".format(old_pdb, ln)) - with tempfile.TemporaryDirectory() as dirpath: - self.mol = Molecule.from_smiles(ln, hydrogens_are_explicit=True, allow_undefined_stereo=True) - ofs = oechem.oemolostream("{}/newlig.mol2".format(dirpath)) - oechem.OEWriteMolecule(ofs, smis) - ofs.close() - cmd.reinitialize() - cmd.load(old_pdb) - cmd.remove("not polymer") - cmd.load("{}/newlig.mol2".format(dirpath), "UNL") - cmd.alter("UNL", "resn='UNL'") - cmd.alter("UNL", "chain='A'") - self.config.pdb_file_name = self.config.tempdir + "reloaded.pdb" - cmd.save(self.config.pdb_file_name) - cmd.save(self.config.tempdir + "apo.pdb") - - with open(self.config.pdb_file_name, 'r') as f: - self.pdb = app.PDBFile(f) - self.positions, self.topology = self.pdb.getPositions(), self.pdb.getTopology() - if self.config.explicit: - self.system, self.topology, self.positions = self.__setup_system_ex() - else: - self.system, self.topology, self.positions = self.__setup_system_im(oemol=smis) - - return self.system - - def get_selection_ids(self, select_cmd): - with tempfile.TemporaryDirectory() as dirname: - with open(f'{dirname}/get_selection_ids.pdb', 'w') as f: - app.PDBFile.writeFile(self.get_topology(), - self.get_positions(), - file=f) - cmd.reinitialize() - cmd.load(f'{dirname}/get_selection_ids.pdb', format='pdb') - cmd.select("sele", select_cmd) - stored.ids = list() - cmd.iterate("sele", expression="stored.ids.append(ID)") - ids = [int(i - 1) for i in list(stored.ids)] - return ids - - def get_selection_solvent(self): - ids = [i - 2 for i in self.get_selection_ids("not polymer and not (resn UNK or resn UNL)")] - if len(ids) == 0: - return [] - if not ((min(ids) >= 0) and (max(ids) < len(self.positions))): - self.logger.static_failure("get_selection_solvent", min(ids), max(ids), len(self.positions), exit_all=True) - return ids - - def get_selection_ligand(self): - ids = [i for i in self.get_selection_ids("resn UNK or resn UNL")] - if len(ids) == 0: - return [] - if not ((min(ids) >= 0) and (max(ids) < len(self.positions))): - self.logger.static_failure("get_selection_ligand", min(ids), max(ids), len(self.positions), exit_all=True) - return ids - - def get_selection_protein(self): - ids = self.get_selection_ids("polymer") - if len(ids) == 0: - return [] - if not ((min(ids) >= 0) and (max(ids) < len(self.positions))): - self.logger.static_failure("get_selection_protein", min(ids), max(ids), len(self.positions), exit_all=True) - return ids +def get_selection_ids(self, select_cmd): + with tempfile.TemporaryDirectory() as dirname: + with open(f'{dirname}/get_selection_ids.pdb', 'w') as f: + app.PDBFile.writeFile(self.get_topology(), + self.get_positions(), + file=f) + cmd.reinitialize() + cmd.load(f'{dirname}/get_selection_ids.pdb', format='pdb') + cmd.select("sele", select_cmd) + stored.ids = list() + cmd.iterate("sele", expression="stored.ids.append(ID)") + ids = [int(i - 1) for i in list(stored.ids)] + return ids - def get_topology(self): - return self.topology - def get_positions(self): - return self.positions +def get_selection_solvent(self): + ids = [i - 2 for i in self.get_selection_ids("not polymer and not (resn UNK or resn UNL)")] + if len(ids) == 0: + return [] + if not ((min(ids) >= 0) and (max(ids) < len(self.positions))): + self.logger.static_failure("get_selection_solvent", min(ids), max(ids), len(self.positions), exit_all=True) + return ids + + +def get_selection_ligand(self): + ids = [i for i in self.get_selection_ids("resn UNK or resn UNL")] + if len(ids) == 0: + return [] + if not ((min(ids) >= 0) and (max(ids) < len(self.positions))): + self.logger.static_failure("get_selection_ligand", min(ids), max(ids), len(self.positions), exit_all=True) + return ids + + +def get_selection_protein(self): + ids = self.get_selection_ids("polymer") + if len(ids) == 0: + return [] + if not ((min(ids) >= 0) and (max(ids) < len(self.positions))): + self.logger.static_failure("get_selection_protein", min(ids), max(ids), len(self.positions), exit_all=True) + return ids + + +def get_topology(self): + return self.topology + + +def get_positions(self): + return self.positions class PDBSystemLoader(AbstractSystemLoader): From 09a2709f0a61a7d3e2a45b25391d8721c0ea0b1f Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 17:18:58 -0500 Subject: [PATCH 154/271] updated examples --- rlmm/environment/systemloader.py | 190 +++++++++++++++---------------- 1 file changed, 95 insertions(+), 95 deletions(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index c95076d..9d59bab 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -423,123 +423,123 @@ def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p logger.error("EXCEPTION CAUGHT BAD SPOT", e.output.decode("UTF-8")) -def get_warmup_system(self, params): - """ + def get_warmup_system(self, params): + """ - :param params: - :return: - """ - with self.logger("get_system") as logger: - self.warmupparams = params + :param params: + :return: + """ + with self.logger("get_system") as logger: + self.warmupparams = params - logger.log("Loading inital system", self.config.pdb_file_name) - if self.config.explicit: - return self.__setup_system_ex_warmup() - else: - assert (False) + logger.log("Loading inital system", self.config.pdb_file_name) + if self.config.explicit: + return self.__setup_system_ex_warmup() + else: + assert (False) -def get_system(self, params, explict=False, save_parms=True): - """ + def get_system(self, params, explict=False, save_parms=True): + """ - :param params: - :return: - """ - with self.logger("get_system") as logger: - self.params = params + :param params: + :return: + """ + with self.logger("get_system") as logger: + self.params = params - logger.log("Loading inital system", self.config.pdb_file_name) - self.pdb = app.PDBFile(self.config.pdb_file_name) - self.topology, self.positions = self.pdb.topology, self.pdb.positions - shutil.copy(self.config.pdb_file_name, self.config.tempdir + "apo.pdb") - if self.config.explicit: - self.system, self.topology, self.positions = self.__setup_system_ex() - else: - self.system, self.topology, self.positions = self.__setup_system_im( - lig_mol=self.config.ligand_file_name, - save_params=os.getcwd() + "/" + self.config.tempdir, save_prefix='inital_') - - return self.system - - -def reload_system(self, ln: str, smis: oechem.OEMol, old_pdb: str, is_oe_already: bool = False): - with self.logger("reload_system") as logger: - logger.log("Loading {} with new smiles {}".format(old_pdb, ln)) - with tempfile.TemporaryDirectory() as dirpath: - self.mol = Molecule.from_smiles(ln, hydrogens_are_explicit=True, allow_undefined_stereo=True) - - ofs = oechem.oemolostream("{}/newlig.mol2".format(dirpath)) - oechem.OEWriteMolecule(ofs, smis) - ofs.close() - cmd.reinitialize() - cmd.load(old_pdb) - cmd.remove("not polymer") - cmd.load("{}/newlig.mol2".format(dirpath), "UNL") - cmd.alter("UNL", "resn='UNL'") - cmd.alter("UNL", "chain='A'") - self.config.pdb_file_name = self.config.tempdir + "reloaded.pdb" - cmd.save(self.config.pdb_file_name) - cmd.save(self.config.tempdir + "apo.pdb") - - with open(self.config.pdb_file_name, 'r') as f: - self.pdb = app.PDBFile(f) - self.positions, self.topology = self.pdb.getPositions(), self.pdb.getTopology() + logger.log("Loading inital system", self.config.pdb_file_name) + self.pdb = app.PDBFile(self.config.pdb_file_name) + self.topology, self.positions = self.pdb.topology, self.pdb.positions + shutil.copy(self.config.pdb_file_name, self.config.tempdir + "apo.pdb") if self.config.explicit: self.system, self.topology, self.positions = self.__setup_system_ex() else: - self.system, self.topology, self.positions = self.__setup_system_im(oemol=smis) + self.system, self.topology, self.positions = self.__setup_system_im( + lig_mol=self.config.ligand_file_name, + save_params=os.getcwd() + "/" + self.config.tempdir, save_prefix='inital_') - return self.system + return self.system -def get_selection_ids(self, select_cmd): - with tempfile.TemporaryDirectory() as dirname: - with open(f'{dirname}/get_selection_ids.pdb', 'w') as f: - app.PDBFile.writeFile(self.get_topology(), - self.get_positions(), - file=f) - cmd.reinitialize() - cmd.load(f'{dirname}/get_selection_ids.pdb', format='pdb') - cmd.select("sele", select_cmd) - stored.ids = list() - cmd.iterate("sele", expression="stored.ids.append(ID)") - ids = [int(i - 1) for i in list(stored.ids)] - return ids + def reload_system(self, ln: str, smis: oechem.OEMol, old_pdb: str, is_oe_already: bool = False): + with self.logger("reload_system") as logger: + logger.log("Loading {} with new smiles {}".format(old_pdb, ln)) + with tempfile.TemporaryDirectory() as dirpath: + self.mol = Molecule.from_smiles(ln, hydrogens_are_explicit=True, allow_undefined_stereo=True) + ofs = oechem.oemolostream("{}/newlig.mol2".format(dirpath)) + oechem.OEWriteMolecule(ofs, smis) + ofs.close() + cmd.reinitialize() + cmd.load(old_pdb) + cmd.remove("not polymer") + cmd.load("{}/newlig.mol2".format(dirpath), "UNL") + cmd.alter("UNL", "resn='UNL'") + cmd.alter("UNL", "chain='A'") + self.config.pdb_file_name = self.config.tempdir + "reloaded.pdb" + cmd.save(self.config.pdb_file_name) + cmd.save(self.config.tempdir + "apo.pdb") + + with open(self.config.pdb_file_name, 'r') as f: + self.pdb = app.PDBFile(f) + self.positions, self.topology = self.pdb.getPositions(), self.pdb.getTopology() + if self.config.explicit: + self.system, self.topology, self.positions = self.__setup_system_ex() + else: + self.system, self.topology, self.positions = self.__setup_system_im(oemol=smis) + + return self.system + + + def get_selection_ids(self, select_cmd): + with tempfile.TemporaryDirectory() as dirname: + with open(f'{dirname}/get_selection_ids.pdb', 'w') as f: + app.PDBFile.writeFile(self.get_topology(), + self.get_positions(), + file=f) + cmd.reinitialize() + cmd.load(f'{dirname}/get_selection_ids.pdb', format='pdb') + cmd.select("sele", select_cmd) + stored.ids = list() + cmd.iterate("sele", expression="stored.ids.append(ID)") + ids = [int(i - 1) for i in list(stored.ids)] + return ids -def get_selection_solvent(self): - ids = [i - 2 for i in self.get_selection_ids("not polymer and not (resn UNK or resn UNL)")] - if len(ids) == 0: - return [] - if not ((min(ids) >= 0) and (max(ids) < len(self.positions))): - self.logger.static_failure("get_selection_solvent", min(ids), max(ids), len(self.positions), exit_all=True) - return ids + def get_selection_solvent(self): + ids = [i - 2 for i in self.get_selection_ids("not polymer and not (resn UNK or resn UNL)")] + if len(ids) == 0: + return [] + if not ((min(ids) >= 0) and (max(ids) < len(self.positions))): + self.logger.static_failure("get_selection_solvent", min(ids), max(ids), len(self.positions), exit_all=True) + return ids -def get_selection_ligand(self): - ids = [i for i in self.get_selection_ids("resn UNK or resn UNL")] - if len(ids) == 0: - return [] - if not ((min(ids) >= 0) and (max(ids) < len(self.positions))): - self.logger.static_failure("get_selection_ligand", min(ids), max(ids), len(self.positions), exit_all=True) - return ids + def get_selection_ligand(self): + ids = [i for i in self.get_selection_ids("resn UNK or resn UNL")] + if len(ids) == 0: + return [] + if not ((min(ids) >= 0) and (max(ids) < len(self.positions))): + self.logger.static_failure("get_selection_ligand", min(ids), max(ids), len(self.positions), exit_all=True) + return ids -def get_selection_protein(self): - ids = self.get_selection_ids("polymer") - if len(ids) == 0: - return [] - if not ((min(ids) >= 0) and (max(ids) < len(self.positions))): - self.logger.static_failure("get_selection_protein", min(ids), max(ids), len(self.positions), exit_all=True) - return ids + def get_selection_protein(self): + ids = self.get_selection_ids("polymer") + if len(ids) == 0: + return [] + if not ((min(ids) >= 0) and (max(ids) < len(self.positions))): + self.logger.static_failure("get_selection_protein", min(ids), max(ids), len(self.positions), exit_all=True) + return ids -def get_topology(self): - return self.topology + def get_topology(self): + return self.topology -def get_positions(self): - return self.positions + + def get_positions(self): + return self.positions class PDBSystemLoader(AbstractSystemLoader): From ed659b44bfba083183ac51af051fb72a13cf653b Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 17:19:45 -0500 Subject: [PATCH 155/271] updated examples --- rlmm/environment/systemloader.py | 307 +++++++++++++++---------------- 1 file changed, 149 insertions(+), 158 deletions(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 9d59bab..d79dcdb 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -5,13 +5,13 @@ from abc import ABC, abstractmethod from contextlib import contextmanager +import mdtraj as md from openeye import oechem, oequacpac from openforcefield.topology import Molecule from pdbfixer import PDBFixer from pymol import cmd, stored from simtk import unit from simtk.openmm import app -import mdtraj as md from rlmm.utils.config import Config from rlmm.utils.loggers import make_message_writer @@ -268,160 +268,159 @@ def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p # self.pdb = app.PDBFile(f) # return self.system, self.topology, self.positions -def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_params=None, save_prefix=None): - # TODO Austin is this - curr_path = os.getcwd() - with self.logger("__setup_system_im") as logger: - try: - with tempfile.TemporaryDirectory() as dirpath: - shutil.copy(f'{self.config.tempdir}apo.pdb', f"{dirpath}/apo.pdb") + def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_params=None, save_prefix=None): + # TODO Austin is this + curr_path = os.getcwd() + with self.logger("__setup_system_im") as logger: + try: + with tempfile.TemporaryDirectory() as dirpath: + shutil.copy(f'{self.config.tempdir}apo.pdb', f"{dirpath}/apo.pdb") - cmd.reinitialize() - cmd.load(f'{dirpath}/apo.pdb') - cmd.remove("polymer") - cmd.save(f'{dirpath}/lig.pdb') - cmd.save(f'{dirpath}/lig.mol2') - ifs = oechem.oemolistream(f'{dirpath}/lig.pdb') - oemol = oechem.OEMol() - oechem.OEReadMolecule(ifs, oemol) - ifs.close() - ofs = oechem.oemolostream() - oemol.SetTitle("UNL") - oechem.OEAddExplicitHydrogens(oemol) - oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) - if ofs.open(f'{dirpath}/charged.mol2'): - oechem.OEWriteMolecule(ofs, oemol) - ofs.close() + cmd.reinitialize() + cmd.load(f'{dirpath}/apo.pdb') + cmd.remove("polymer") + cmd.save(f'{dirpath}/lig.pdb') + cmd.save(f'{dirpath}/lig.mol2') + ifs = oechem.oemolistream(f'{dirpath}/lig.pdb') + oemol = oechem.OEMol() + oechem.OEReadMolecule(ifs, oemol) + ifs.close() + ofs = oechem.oemolostream() + oemol.SetTitle("UNL") + oechem.OEAddExplicitHydrogens(oemol) + oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) + if ofs.open(f'{dirpath}/charged.mol2'): + oechem.OEWriteMolecule(ofs, oemol) + ofs.close() - cmd.reinitialize() - cmd.load(f'{dirpath}/apo.pdb') - cmd.remove("resn UNL or resn UNK") - cmd.remove("not polymer") - cmd.remove("hydrogens") - cmd.save(f'{dirpath}/apo.pdb') - - with working_directory(dirpath): - subprocess.run( - f'antechamber -i lig.pdb -fi pdb -o lig.mol2 -fo mol2 -pf y -an y -a charged.mol2 -fa mol2 -ao crg', - shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) - subprocess.run(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod', shell=True, - stdout=subprocess.DEVNULL, - stderr=subprocess.DEVNULL) - try: - subprocess.run(f'pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry', shell=True, - stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) - except subprocess.CalledProcessError as e: - logger.error("Known bug, pdb4amber returns error when there was no error", e.output) - pass - - # Wrap tleap - with open('leap.in', 'w+') as leap: - leap.write("source leaprc.protein.ff14SBonlysc\n") - leap.write("source leaprc.gaff\n") - leap.write("set default PBRadii mbondi3\n") - leap.write("rec = loadPDB apo_new.pdb # May need full filepath?\n") - leap.write("saveAmberParm rec apo.prmtop apo.inpcrd\n") - leap.write("lig = loadmol2 lig.mol2\n") - leap.write("loadAmberParams lig.frcmod\n") - leap.write("saveAmberParm lig lig.prmtop lig.inpcrd\n") - leap.write("com = combine {rec lig}\n") - leap.write("solvateBox com WATBOX216 10\n") - leap.write("saveAmberParm com com.prmtop com.inpcrd\n") - leap.write("quit\n") - try: - subprocess.check_output(f'tleap -f leap.in', shell=True) - except subprocess.CalledProcessError as e: - logger.error("tleap error", e.output.decode("UTF-8")) - exit() - - prmtop = app.AmberPrmtopFile(f'com.prmtop') - inpcrd = app.AmberInpcrdFile(f'com.inpcrd') - shutil.copy('com.prmtop', curr_path + "/com.prmtop") - self.system = prmtop.createSystem(**self.params) - self.topology, self.positions = prmtop.topology, inpcrd.positions - with open("{}".format(self.config.pdb_file_name), 'w') as f: - app.PDBFile.writeFile(self.topology, self.positions, file=f, keepIds=True) - logger.log("wrote ", "{}".format(self.config.pdb_file_name)) - with open("{}".format(self.config.pdb_file_name), 'r') as f: - self.pdb = app.PDBFile(f) - return self.system, self.topology, self.positions - except Exception as e: - logger.error("EXCEPTION CAUGHT BAD SPOT", e.output.decode("UTF-8")) - - -def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_params=None, save_prefix=None): - # TODO Austin is this - with self.logger("__setup_system_im") as logger: - try: - with tempfile.TemporaryDirectory() as dirpath: - shutil.copy(f'{self.config.tempdir}apo.pdb', f"{dirpath}/apo.pdb") + cmd.reinitialize() + cmd.load(f'{dirpath}/apo.pdb') + cmd.remove("resn UNL or resn UNK") + cmd.remove("not polymer") + cmd.remove("hydrogens") + cmd.save(f'{dirpath}/apo.pdb') - cmd.reinitialize() - cmd.load(f'{dirpath}/apo.pdb') - cmd.remove("polymer") - cmd.save(f'{dirpath}/lig.pdb') - cmd.save(f'{dirpath}/lig.mol2') - ifs = oechem.oemolistream(f'{dirpath}/lig.pdb') - oemol = oechem.OEMol() - oechem.OEReadMolecule(ifs, oemol) - ifs.close() - ofs = oechem.oemolostream() - oemol.SetTitle("UNL") - oechem.OEAddExplicitHydrogens(oemol) - oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) - if ofs.open(f'{dirpath}/charged.mol2'): - oechem.OEWriteMolecule(ofs, oemol) - ofs.close() + with working_directory(dirpath): + subprocess.run( + f'antechamber -i lig.pdb -fi pdb -o lig.mol2 -fo mol2 -pf y -an y -a charged.mol2 -fa mol2 -ao crg', + shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) + subprocess.run(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod', shell=True, + stdout=subprocess.DEVNULL, + stderr=subprocess.DEVNULL) + try: + subprocess.run(f'pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry', shell=True, + stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) + except subprocess.CalledProcessError as e: + logger.error("Known bug, pdb4amber returns error when there was no error", e.output) + pass - cmd.reinitialize() - cmd.load(f'{dirpath}/apo.pdb') - cmd.remove("resn UNL or resn UNK") - cmd.remove("not polymer") - cmd.remove("hydrogens") - cmd.save(f'{dirpath}/apo.pdb') - - with working_directory(dirpath): - subprocess.run( - f'antechamber -i lig.pdb -fi pdb -o lig.mol2 -fo mol2 -pf y -an y -a charged.mol2 -fa mol2 -ao crg', - shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) - subprocess.run(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod', shell=True, - stdout=subprocess.DEVNULL, - stderr=subprocess.DEVNULL) - try: - subprocess.run(f'pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry', shell=True, - stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) - except subprocess.CalledProcessError as e: - logger.error("Known bug, pdb4amber returns error when there was no error", e.output) - pass - - # Wrap tleap - with open('leap.in', 'w+') as leap: - leap.write("source leaprc.protein.ff14SBonlysc\n") - leap.write("source leaprc.gaff\n") - leap.write("set default PBRadii mbondi3\n") - leap.write("rec = loadPDB apo_new.pdb # May need full filepath?\n") - leap.write("saveAmberParm rec apo.prmtop apo.inpcrd\n") - leap.write("lig = loadmol2 lig.mol2\n") - leap.write("loadAmberParams lig.frcmod\n") - leap.write("com = combine {rec lig}\n") - leap.write("saveAmberParm lig lig.prmtop lig.inpcrd\n") - leap.write("saveAmberParm com com.prmtop com.inpcrd\n") - leap.write("quit\n") - try: - subprocess.check_output(f'tleap -f leap.in', shell=True) - except subprocess.CalledProcessError as e: - logger.error("tleap error", e.output.decode("UTF-8")) - exit() - - prmtop = app.AmberPrmtopFile(f'com.prmtop') - inpcrd = app.AmberInpcrdFile(f'com.inpcrd') - - self.system = prmtop.createSystem(**self.params) - self.topology, self.positions = prmtop.topology, inpcrd.positions - return self.system, self.topology, self.positions - except Exception as e: - logger.error("EXCEPTION CAUGHT BAD SPOT", e.output.decode("UTF-8")) + # Wrap tleap + with open('leap.in', 'w+') as leap: + leap.write("source leaprc.protein.ff14SBonlysc\n") + leap.write("source leaprc.gaff\n") + leap.write("set default PBRadii mbondi3\n") + leap.write("rec = loadPDB apo_new.pdb # May need full filepath?\n") + leap.write("saveAmberParm rec apo.prmtop apo.inpcrd\n") + leap.write("lig = loadmol2 lig.mol2\n") + leap.write("loadAmberParams lig.frcmod\n") + leap.write("saveAmberParm lig lig.prmtop lig.inpcrd\n") + leap.write("com = combine {rec lig}\n") + leap.write("solvateBox com WATBOX216 10\n") + leap.write("saveAmberParm com com.prmtop com.inpcrd\n") + leap.write("quit\n") + try: + subprocess.check_output(f'tleap -f leap.in', shell=True) + except subprocess.CalledProcessError as e: + logger.error("tleap error", e.output.decode("UTF-8")) + exit() + + prmtop = app.AmberPrmtopFile(f'com.prmtop') + inpcrd = app.AmberInpcrdFile(f'com.inpcrd') + shutil.copy('com.prmtop', curr_path + "/com.prmtop") + self.system = prmtop.createSystem(**self.params) + self.topology, self.positions = prmtop.topology, inpcrd.positions + with open("{}".format(self.config.pdb_file_name), 'w') as f: + app.PDBFile.writeFile(self.topology, self.positions, file=f, keepIds=True) + logger.log("wrote ", "{}".format(self.config.pdb_file_name)) + with open("{}".format(self.config.pdb_file_name), 'r') as f: + self.pdb = app.PDBFile(f) + return self.system, self.topology, self.positions + except Exception as e: + logger.error("EXCEPTION CAUGHT BAD SPOT", e.output.decode("UTF-8")) + + + def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_params=None, save_prefix=None): + # TODO Austin is this + with self.logger("__setup_system_im") as logger: + try: + with tempfile.TemporaryDirectory() as dirpath: + shutil.copy(f'{self.config.tempdir}apo.pdb', f"{dirpath}/apo.pdb") + + cmd.reinitialize() + cmd.load(f'{dirpath}/apo.pdb') + cmd.remove("polymer") + cmd.save(f'{dirpath}/lig.pdb') + cmd.save(f'{dirpath}/lig.mol2') + ifs = oechem.oemolistream(f'{dirpath}/lig.pdb') + oemol = oechem.OEMol() + oechem.OEReadMolecule(ifs, oemol) + ifs.close() + ofs = oechem.oemolostream() + oemol.SetTitle("UNL") + oechem.OEAddExplicitHydrogens(oemol) + oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) + if ofs.open(f'{dirpath}/charged.mol2'): + oechem.OEWriteMolecule(ofs, oemol) + ofs.close() + + cmd.reinitialize() + cmd.load(f'{dirpath}/apo.pdb') + cmd.remove("resn UNL or resn UNK") + cmd.remove("not polymer") + cmd.remove("hydrogens") + cmd.save(f'{dirpath}/apo.pdb') + + with working_directory(dirpath): + subprocess.run( + f'antechamber -i lig.pdb -fi pdb -o lig.mol2 -fo mol2 -pf y -an y -a charged.mol2 -fa mol2 -ao crg', + shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) + subprocess.run(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod', shell=True, + stdout=subprocess.DEVNULL, + stderr=subprocess.DEVNULL) + try: + subprocess.run(f'pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry', shell=True, + stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) + except subprocess.CalledProcessError as e: + logger.error("Known bug, pdb4amber returns error when there was no error", e.output) + pass + # Wrap tleap + with open('leap.in', 'w+') as leap: + leap.write("source leaprc.protein.ff14SBonlysc\n") + leap.write("source leaprc.gaff\n") + leap.write("set default PBRadii mbondi3\n") + leap.write("rec = loadPDB apo_new.pdb # May need full filepath?\n") + leap.write("saveAmberParm rec apo.prmtop apo.inpcrd\n") + leap.write("lig = loadmol2 lig.mol2\n") + leap.write("loadAmberParams lig.frcmod\n") + leap.write("com = combine {rec lig}\n") + leap.write("saveAmberParm lig lig.prmtop lig.inpcrd\n") + leap.write("saveAmberParm com com.prmtop com.inpcrd\n") + leap.write("quit\n") + try: + subprocess.check_output(f'tleap -f leap.in', shell=True) + except subprocess.CalledProcessError as e: + logger.error("tleap error", e.output.decode("UTF-8")) + exit() + + prmtop = app.AmberPrmtopFile(f'com.prmtop') + inpcrd = app.AmberInpcrdFile(f'com.inpcrd') + + self.system = prmtop.createSystem(**self.params) + self.topology, self.positions = prmtop.topology, inpcrd.positions + return self.system, self.topology, self.positions + except Exception as e: + logger.error("EXCEPTION CAUGHT BAD SPOT", e.output.decode("UTF-8")) def get_warmup_system(self, params): """ @@ -438,7 +437,6 @@ def get_warmup_system(self, params): else: assert (False) - def get_system(self, params, explict=False, save_parms=True): """ @@ -461,7 +459,6 @@ def get_system(self, params, explict=False, save_parms=True): return self.system - def reload_system(self, ln: str, smis: oechem.OEMol, old_pdb: str, is_oe_already: bool = False): with self.logger("reload_system") as logger: logger.log("Loading {} with new smiles {}".format(old_pdb, ln)) @@ -491,7 +488,6 @@ def reload_system(self, ln: str, smis: oechem.OEMol, old_pdb: str, is_oe_already return self.system - def get_selection_ids(self, select_cmd): with tempfile.TemporaryDirectory() as dirname: with open(f'{dirname}/get_selection_ids.pdb', 'w') as f: @@ -506,7 +502,6 @@ def get_selection_ids(self, select_cmd): ids = [int(i - 1) for i in list(stored.ids)] return ids - def get_selection_solvent(self): ids = [i - 2 for i in self.get_selection_ids("not polymer and not (resn UNK or resn UNL)")] if len(ids) == 0: @@ -515,7 +510,6 @@ def get_selection_solvent(self): self.logger.static_failure("get_selection_solvent", min(ids), max(ids), len(self.positions), exit_all=True) return ids - def get_selection_ligand(self): ids = [i for i in self.get_selection_ids("resn UNK or resn UNL")] if len(ids) == 0: @@ -524,7 +518,6 @@ def get_selection_ligand(self): self.logger.static_failure("get_selection_ligand", min(ids), max(ids), len(self.positions), exit_all=True) return ids - def get_selection_protein(self): ids = self.get_selection_ids("polymer") if len(ids) == 0: @@ -533,11 +526,9 @@ def get_selection_protein(self): self.logger.static_failure("get_selection_protein", min(ids), max(ids), len(self.positions), exit_all=True) return ids - def get_topology(self): return self.topology - def get_positions(self): return self.positions From 39afb4e3e0345505fc9ea07bb0267f8dfd70529f Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 17:27:59 -0500 Subject: [PATCH 156/271] updated examplff14SBes --- rlmm/environment/systemloader.py | 20 +++++++++++++------- 1 file changed, 13 insertions(+), 7 deletions(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index d79dcdb..492fa75 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -110,10 +110,10 @@ def __init__(self, config_: Config): def get_mobile(self): return len(self.pdb.positions) - def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_params=None, save_prefix=None): + def __setup_system_ex_warmup(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_params=None, save_prefix=None): # TODO Austin is this curr_path = os.getcwd() - with self.logger("__setup_system_im") as logger: + with self.logger("__setup_system_ex_warmup") as logger: try: with tempfile.TemporaryDirectory() as dirpath: shutil.copy(f'{self.config.tempdir}apo.pdb', f"{dirpath}/apo.pdb") @@ -121,6 +121,7 @@ def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p cmd.reinitialize() cmd.load(f'{dirpath}/apo.pdb') cmd.remove("polymer") + cmd.remove("resn HOH or resn Cl or resn Na") cmd.save(f'{dirpath}/lig.pdb') cmd.save(f'{dirpath}/lig.mol2') ifs = oechem.oemolistream(f'{dirpath}/lig.pdb') @@ -139,6 +140,7 @@ def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p cmd.load(f'{dirpath}/apo.pdb') cmd.remove("resn UNL or resn UNK") cmd.remove("not polymer") + cmd.remove("resn HOH or resn Cl or resn Na") cmd.remove("hydrogens") cmd.save(f'{dirpath}/apo.pdb') @@ -158,7 +160,8 @@ def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p # Wrap tleap with open('leap.in', 'w+') as leap: - leap.write("source leaprc.protein.ff14SBonlysc\n") + leap.write("source leaprc.protein.ff14SB\n") + leap.write("source leaprc.water.tip3p \n") leap.write("source leaprc.gaff\n") leap.write("set default PBRadii mbondi3\n") leap.write("rec = loadPDB apo_new.pdb # May need full filepath?\n") @@ -167,7 +170,7 @@ def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p leap.write("loadAmberParams lig.frcmod\n") leap.write("saveAmberParm lig lig.prmtop lig.inpcrd\n") leap.write("com = combine {rec lig}\n") - leap.write("solvateBox com WATBOX216 10\n") + leap.write("solvateBox com TIP3PBOX 10\n") leap.write("saveAmberParm com com.prmtop com.inpcrd\n") leap.write("quit\n") try: @@ -271,7 +274,7 @@ def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_params=None, save_prefix=None): # TODO Austin is this curr_path = os.getcwd() - with self.logger("__setup_system_im") as logger: + with self.logger("__setup_system_ex") as logger: try: with tempfile.TemporaryDirectory() as dirpath: shutil.copy(f'{self.config.tempdir}apo.pdb', f"{dirpath}/apo.pdb") @@ -279,6 +282,7 @@ def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p cmd.reinitialize() cmd.load(f'{dirpath}/apo.pdb') cmd.remove("polymer") + cmd.remove("resn HOH or resn Cl or resn Na") cmd.save(f'{dirpath}/lig.pdb') cmd.save(f'{dirpath}/lig.mol2') ifs = oechem.oemolistream(f'{dirpath}/lig.pdb') @@ -297,6 +301,7 @@ def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p cmd.load(f'{dirpath}/apo.pdb') cmd.remove("resn UNL or resn UNK") cmd.remove("not polymer") + cmd.remove("resn HOH or resn Cl or resn Na") cmd.remove("hydrogens") cmd.save(f'{dirpath}/apo.pdb') @@ -316,7 +321,8 @@ def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p # Wrap tleap with open('leap.in', 'w+') as leap: - leap.write("source leaprc.protein.ff14SBonlysc\n") + leap.write("source leaprc.protein.ff14SB\n") + leap.write("source leaprc.water.tip3p \n") leap.write("source leaprc.gaff\n") leap.write("set default PBRadii mbondi3\n") leap.write("rec = loadPDB apo_new.pdb # May need full filepath?\n") @@ -325,7 +331,7 @@ def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p leap.write("loadAmberParams lig.frcmod\n") leap.write("saveAmberParm lig lig.prmtop lig.inpcrd\n") leap.write("com = combine {rec lig}\n") - leap.write("solvateBox com WATBOX216 10\n") + leap.write("solvateBox com TIP3PBOX 10\n") leap.write("saveAmberParm com com.prmtop com.inpcrd\n") leap.write("quit\n") try: From de32aadfbfbf51c8081cd8501deaa317cf5cc065 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 17:30:04 -0500 Subject: [PATCH 157/271] updated examplff14SBes --- rlmm/environment/systemloader.py | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 492fa75..7633cb3 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -345,12 +345,12 @@ def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p shutil.copy('com.prmtop', curr_path + "/com.prmtop") self.system = prmtop.createSystem(**self.params) self.topology, self.positions = prmtop.topology, inpcrd.positions - with open("{}".format(self.config.pdb_file_name), 'w') as f: - app.PDBFile.writeFile(self.topology, self.positions, file=f, keepIds=True) - logger.log("wrote ", "{}".format(self.config.pdb_file_name)) - with open("{}".format(self.config.pdb_file_name), 'r') as f: - self.pdb = app.PDBFile(f) - return self.system, self.topology, self.positions + with open("{}".format(self.config.pdb_file_name), 'w') as f: + app.PDBFile.writeFile(self.topology, self.positions, file=f, keepIds=True) + logger.log("wrote ", "{}".format(self.config.pdb_file_name)) + with open("{}".format(self.config.pdb_file_name), 'r') as f: + self.pdb = app.PDBFile(f) + return self.system, self.topology, self.positions except Exception as e: logger.error("EXCEPTION CAUGHT BAD SPOT", e.output.decode("UTF-8")) From 4ad296c3cf02c15144b057fce342eb694f354533 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 17:33:14 -0500 Subject: [PATCH 158/271] updated examplff14SBes --- rlmm/environment/systemloader.py | 1 + 1 file changed, 1 insertion(+) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 7633cb3..39fde48 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -344,6 +344,7 @@ def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p inpcrd = app.AmberInpcrdFile(f'com.inpcrd') shutil.copy('com.prmtop', curr_path + "/com.prmtop") self.system = prmtop.createSystem(**self.params) + self.boxvec = self.system.system.getDefaultPeriodicBoxVectors() self.topology, self.positions = prmtop.topology, inpcrd.positions with open("{}".format(self.config.pdb_file_name), 'w') as f: app.PDBFile.writeFile(self.topology, self.positions, file=f, keepIds=True) From 73e0c2f70a0d868a2db1f8d91cf965c60dcd2a87 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 17:35:53 -0500 Subject: [PATCH 159/271] updated examplff14SBes --- rlmm/environment/systemloader.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 39fde48..ab1eae9 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -344,7 +344,7 @@ def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p inpcrd = app.AmberInpcrdFile(f'com.inpcrd') shutil.copy('com.prmtop', curr_path + "/com.prmtop") self.system = prmtop.createSystem(**self.params) - self.boxvec = self.system.system.getDefaultPeriodicBoxVectors() + self.boxvec = self.system.getDefaultPeriodicBoxVectors() self.topology, self.positions = prmtop.topology, inpcrd.positions with open("{}".format(self.config.pdb_file_name), 'w') as f: app.PDBFile.writeFile(self.topology, self.positions, file=f, keepIds=True) From 2fb46a8e3f4ecf1cbf935b850bfc282577cb9f03 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 17:40:16 -0500 Subject: [PATCH 160/271] updated examplff14SBes --- rlmm/environment/systemloader.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index ab1eae9..3a556ae 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -185,9 +185,9 @@ def __setup_system_ex_warmup(self, oemol: oechem.OEMolBase = None, lig_mol=None, system = prmtop.createSystem(**self.params) topology, positions = prmtop.topology, inpcrd.positions - topology = md.Topology.from_openmm(topology) + _topology = md.Topology.from_openmm(topology) cs = 0 - for i, atom in enumerate(topology.atoms): + for i, atom in enumerate(_topology.atoms): if atom.residue.name.lower() in ['hoh', 'cl', 'na']: continue # Skip these atoms cs += 1 From d4033dc77e67de4345757399a5461626962d5304 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 19:09:29 -0500 Subject: [PATCH 161/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index f7c2098..b1a101e 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -354,7 +354,7 @@ def relax(self, system): velocities = context.getState(getVelocities=True).getVelocities() positions = context.getState(getPositions=True).getPositions() step_size = 10000 - updates = 10 + updates = 100 delta = int(step_size / updates) reporter = StateDataReporter(sys.stdout, delta, step=True, time=True, potentialEnergy=True, kineticEnergy=True, totalEnergy=True, temperature=True, From 13760528cad23292c49b51d834197b0433af95ea Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 19:41:30 -0500 Subject: [PATCH 162/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 17 +++++++++-------- 1 file changed, 9 insertions(+), 8 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index b1a101e..ae4f476 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -346,6 +346,8 @@ def relax(self, system): self.config.warmupparameters.platform_config) context, context_integrator = context_cache.get_context(thermo_state, integrator) + context.reinitialize(preserveState=True) + context.setPositions(positions) context.setVelocities(velocities) context.setPeriodicBoxVectors(*system.getDefaultPeriodicBoxVectors()) @@ -353,7 +355,7 @@ def relax(self, system): mm.LocalEnergyMinimizer.minimize(context) velocities = context.getState(getVelocities=True).getVelocities() positions = context.getState(getPositions=True).getPositions() - step_size = 10000 + step_size = 100000 updates = 100 delta = int(step_size / updates) reporter = StateDataReporter(sys.stdout, delta, step=True, time=True, potentialEnergy=True, @@ -384,8 +386,6 @@ def relax(self, system): _trajectory.save_hdf5("relax.h5") _trajectory.save_mdcrd("relax.crd") - - exit() return positions, velocities def relax_ligand(self, system): @@ -420,15 +420,16 @@ def relax_ligand(self, system): self.config.warmupparameters.platform_config) context, context_integrator = context_cache.get_context(thermo_state, integrator) + + context.reinitialize(preserveState=True) context.setPositions(positions) context.setVelocities(velocities) context.setPeriodicBoxVectors(*system.getDefaultPeriodicBoxVectors()) - mm.LocalEnergyMinimizer.minimize(context) velocities = context.getState(getVelocities=True).getVelocities() positions = context.getState(getPositions=True).getPositions() - step_size = 10000 - updates = 10 + step_size = 100000 + updates = 100 delta = int(step_size / updates) reporter = StateDataReporter(sys.stdout, delta, step=True, time=True, potentialEnergy=True, kineticEnergy=True, totalEnergy=True, temperature=True, @@ -484,8 +485,8 @@ def warmup(self, system): velocities = context.getState(getVelocities=True) positions = context.getState(getPositions=True) - step_size = 1000 - updates = 10 + step_size = 100000 + updates = 100 delta = int(step_size / updates) reporter = StateDataReporter(sys.stdout, delta, step=True, time=True, potentialEnergy=True, kineticEnergy=True, totalEnergy=True, temperature=True, volume=True, From 697df7ebd113ed5b9c6d1cbf6d416d950df8739b Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 21 May 2020 20:04:43 -0500 Subject: [PATCH 163/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 12 ++++-- rlmm/utils/loggers.py | 72 +++++++++++++++++++++++++++++++ 2 files changed, 80 insertions(+), 4 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index ae4f476..7cad1af 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -19,7 +19,7 @@ from simtk.openmm import app from rlmm.utils.config import Config -from rlmm.utils.loggers import StateDataReporter +from rlmm.utils.loggers import StateDataReporter, DCDReporter from rlmm.utils.loggers import make_message_writer @@ -358,11 +358,13 @@ def relax(self, system): step_size = 100000 updates = 100 delta = int(step_size / updates) - reporter = StateDataReporter(sys.stdout, delta, step=True, time=True, potentialEnergy=True, + reporter = StateDataReporter(sys.stdout, 1, step=True, time=True, potentialEnergy=True, kineticEnergy=True, totalEnergy=True, temperature=True, progress=True, remainingTime=True, speed=True, elapsedTime=True, separator='\t', - totalSteps=step_size) + totalSteps=step_size*100) + dcdreporter = DCDReporter('relax.dcd', 1, append=False) + _trajectory = np.zeros((updates, self.system.getNumParticles(), 3)) for j in range(updates): context_integrator.step(delta) @@ -372,6 +374,7 @@ def relax(self, system): system = _ctx.getSystem() positions, velocities = _state.getPositions(), _state.getVelocities() reporter.report(system, _state, delta * (j + 1)) + dcdreporter.report(topology, _state, delta * (j + 1), 0.5 * unit.femtosecond) _trajectory[j] = _state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) a, b, c = self.config.systemloader.boxvec a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) @@ -382,9 +385,10 @@ def relax(self, system): (_trajectory.shape[0], 3)), unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory.shape[0]]).reshape( (_trajectory.shape[0], 3))) + _trajectory.save_mdcrd("relax.crd") _trajectory.image_molecules(inplace=True) _trajectory.save_hdf5("relax.h5") - _trajectory.save_mdcrd("relax.crd") + _trajectory.save_mdcrd("relax_image.crd") return positions, velocities diff --git a/rlmm/utils/loggers.py b/rlmm/utils/loggers.py index 5678221..74712fd 100644 --- a/rlmm/utils/loggers.py +++ b/rlmm/utils/loggers.py @@ -46,6 +46,78 @@ def __exit__(self, *args, **kwargs): from simtk import unit from simtk import openmm as mm +from simtk.openmm.app import DCDFile +from simtk.unit import nanometer + +class DCDReporter(object): + """DCDReporter outputs a series of frames from a Simulation to a DCD file. + To use it, create a DCDReporter, then add it to the Simulation's list of reporters. + """ + + def __init__(self, file, reportInterval, append=False, enforcePeriodicBox=None): + """Create a DCDReporter. + Parameters + ---------- + file : string + The file to write to + reportInterval : int + The interval (in time steps) at which to write frames + append : bool=False + If True, open an existing DCD file to append to. If False, create a new file. + enforcePeriodicBox: bool + Specifies whether particle positions should be translated so the center of every molecule + lies in the same periodic box. If None (the default), it will automatically decide whether + to translate molecules based on whether the system being simulated uses periodic boundary + conditions. + """ + self._reportInterval = reportInterval + self._append = append + self._enforcePeriodicBox = enforcePeriodicBox + if append: + mode = 'r+b' + else: + mode = 'wb' + self._out = open(file, mode) + self._dcd = None + + def describeNextReport(self, simulation): + """Get information about the next report this object will generate. + Parameters + ---------- + simulation : Simulation + The Simulation to generate a report for + Returns + ------- + tuple + A six element tuple. The first element is the number of steps + until the next report. The next four elements specify whether + that report will require positions, velocities, forces, and + energies respectively. The final element specifies whether + positions should be wrapped to lie in a single periodic box. + """ + steps = self._reportInterval - simulation.currentStep%self._reportInterval + return (steps, True, False, False, False, self._enforcePeriodicBox) + + def report(self, topology, state, currentStep, stepsize): + """Generate a report. + Parameters + ---------- + simulation : Simulation + The Simulation to generate a report for + state : State + The current state of the simulation + """ + + if self._dcd is None: + self._dcd = DCDFile( + self._out, topology, stepsize, + currentStep, self._reportInterval, self._append + ) + self._dcd.writeModel(state.getPositions(), periodicBoxVectors=state.getPeriodicBoxVectors()) + + def __del__(self): + self._out.close() + class StateDataReporter(object): """StateDataReporter outputs information about a simulation, such as energy and temperature, to a file. From 9e27a4696c48a4afc7897bb5ae4b792e92212406 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Fri, 22 May 2020 15:45:03 -0500 Subject: [PATCH 164/271] updated examplff14SBes --- rlmm/environment/openmmEnv.py | 72 +----------- rlmm/environment/openmmWrapper.py | 122 ++++++++++++++------ rlmm/environment/systemloader.py | 184 +++++++++++++++--------------- 3 files changed, 183 insertions(+), 195 deletions(-) diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index 14305d0..8a1b225 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -146,40 +146,12 @@ def step(self, action, sim_steps=10): self.data['actions'].append(action) with self.logger("step") as logger: + self.openmm_simulation.run(self.samples_per_step, self.sim_steps) - - enthalpies = {'apo': np.zeros((self.samples_per_step)), - 'com': np.zeros((self.samples_per_step)), - 'lig': np.zeros((self.samples_per_step))} - pbar = tqdm(range(self.samples_per_step), desc="running {} steps per sample".format(self.sim_steps)) - for i in pbar: - self.openmm_simulation.run(self.sim_steps) - self.sim_time += self.sim_steps * self.openmm_simulation.get_sim_time() - - if self.config.systemloader.explicit: - enthalpies['com'][i], enthalpies['apo'][i], enthalpies['lig'][i] = self.openmm_simulation.get_enthalpies() - pbar.set_postfix({"sim_time":self.sim_time, "mmgbsa" : enthalpies['com'][i] - enthalpies['apo'][i] - enthalpies['lig'][i]}) - if i % self.movie_sample == 0: - self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) - self.data['movie_nbforce'].append(self.openmm_simulation.get_nb_matrix()) - self.data['movie_mmgbsa'].append(enthalpies['com'][i]- enthalpies['apo'][i]- enthalpies['lig'][i] ) - self.data['movie_time'].append(self.sim_time) - self.out_number += 1 - pbar.close() - if self.config.systemloader.explicit: - mmgbsa, err = self.mmgbsa(enthalpies) - self.data['mmgbsa'].append((mmgbsa, err)) - self.data['times'].append(self.sim_time) - logger.log('mmgbsa', mmgbsa, err) - - else: - mmgbsa, err = 0, 0 - obs = self.get_obs() - - return obs, \ - mmgbsa, \ + return self.get_obs(), \ + 0, \ False, \ - {'energies' : enthalpies} + {'energies' : 0} def reset(self): """ @@ -192,41 +164,7 @@ def reset(self): self.sim_time = 0 * unit.nanosecond self.action.setup(self.config.systemloader.ligand_file_name) self.openmm_simulation = self.config.openmmWrapper.get_obj(self.systemloader) - - - if self.config.equilibrate: - samples_per_step = self.openmm_simulation.get_sim_time() * self.sim_steps - steps = int(10 * unit.nanosecond / samples_per_step) - logger.log(f"Equilbrate is set to True, running {steps} instead of {self.samples_per_step}") - else: - steps = self.samples_per_step - ms = int(steps / self.config.movie_frames) - - - - enthalpies = {'apo': np.zeros((steps)), - 'com': np.zeros((steps)), - 'lig': np.zeros((steps))} - pbar = tqdm(range(steps), desc="running {} steps per sample".format(self.sim_steps)) - for i in pbar: - self.openmm_simulation.run(self.sim_steps) - self.sim_time += self.sim_steps * self.openmm_simulation.get_sim_time() - if self.config.systemloader.explicit: - enthalpies['com'][i], enthalpies['apo'][i], enthalpies['lig'][i] = self.openmm_simulation.get_enthalpies() - pbar.set_postfix({"sim_time":self.sim_time, "mmgbsa" : enthalpies['com'][i] - enthalpies['apo'][i] - enthalpies['lig'][i]}) - if i % ms == 0: - self.openmm_simulation.get_pdb(self.config.tempdir + "movie/out_{}.pdb".format(self.out_number)) - self.data['movie_nbforce'].append(self.openmm_simulation.get_nb_matrix()) - self.data['movie_mmgbsa'].append(enthalpies['com'][i]- enthalpies['apo'][i]- enthalpies['lig'][i] ) - self.data['movie_time'].append(self.sim_time) - self.out_number += 1 - pbar.close() - if self.config.systemloader.explicit: - mmgbsa, err= self.mmgbsa(enthalpies) - logger.log('mmgbsa',mmgbsa, err) - self.data['mmgbsa'].append((mmgbsa, err)) - self.data['times'].append(self.sim_time) - + self.openmm_simulation.run(self.samples_per_step, self.sim_steps) return self.get_obs() diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 7cad1af..a83148b 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -7,7 +7,6 @@ import mdtraj as md import mdtraj.utils as mdtrajutils import numpy as np -import parmed import simtk.openmm as mm from openmmtools import cache from openmmtools import integrators @@ -17,7 +16,9 @@ from openmmtools.states import ThermodynamicState, SamplerState from simtk import unit from simtk.openmm import app - +from tqdm import tqdm +import subprocess +import tempfile from rlmm.utils.config import Config from rlmm.utils.loggers import StateDataReporter, DCDReporter from rlmm.utils.loggers import make_message_writer @@ -262,10 +263,15 @@ def __init__(self, config_: Config, old_sampler_state=None): :param systemLoader: :param config: """ + self._times = None self.config = config_ self.logger = make_message_writer(self.config.verbose, self.__class__.__name__) with self.logger("__init__") as logger: self.explicit = self.config.systemloader.explicit + self.amber = bool(self.config.systemloader.config.method == 'amber') + self._trajs = [] + self._id_number = int(self.config.systemloader.params_written) + if self.config.systemloader.system is None: system = self.config.systemloader.get_system(self.config.parameters.createSystem) self.system = system @@ -362,7 +368,7 @@ def relax(self, system): kineticEnergy=True, totalEnergy=True, temperature=True, progress=True, remainingTime=True, speed=True, elapsedTime=True, separator='\t', - totalSteps=step_size*100) + totalSteps=step_size * 100) dcdreporter = DCDReporter('relax.dcd', 1, append=False) _trajectory = np.zeros((updates, self.system.getNumParticles(), 3)) @@ -376,10 +382,8 @@ def relax(self, system): reporter.report(system, _state, delta * (j + 1)) dcdreporter.report(topology, _state, delta * (j + 1), 0.5 * unit.femtosecond) _trajectory[j] = _state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) - a, b, c = self.config.systemloader.boxvec - a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) - a, b, c = np.array(a), np.array(b), np.array(c) - a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a, b, c) + + a, b, c, alpha, beta, gamma = self.get_mdtraj_box(boxvec=self.config.systemloader.boxvec) _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]).reshape( (_trajectory.shape[0], 3)), @@ -392,7 +396,24 @@ def relax(self, system): return positions, velocities + def get_mdtraj_box(self, boxvec=None, a=None, b=None, c=None): + if boxvec is not None: + a, b, c = boxvec + elif None in [a, b, c]: + self.logger.static_failure('get_mdtraj_box', f"a {a}, b {b}, c {c}, boxvec {boxvec} are all None.", + exit_all=True) + + a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) + a, b, c = np.array(a), np.array(b), np.array(c) + a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a, b, c) + return a, b, c, alpha, beta, gamma + def relax_ligand(self, system): + ''' + Performs equilibration step by restraining protein positions. + :param system: MM system to use + :return: positions and velocities after relaxation + ''' system, topology, positions, velocities = system ## BACKBONE RESTRAIN @@ -408,7 +429,7 @@ def relax_ligand(self, system): for i, atom_id in enumerate(md.Topology.from_openmm(topology).select("backbone")): pos = positions_[atom_id] pops = mm.Vec3(pos[0], pos[1], pos[2]) - idx = force.addParticle(int(atom_id), pops) + _ = force.addParticle(int(atom_id), pops) system.addForce(force) @@ -435,10 +456,10 @@ def relax_ligand(self, system): step_size = 100000 updates = 100 delta = int(step_size / updates) - reporter = StateDataReporter(sys.stdout, delta, step=True, time=True, potentialEnergy=True, + reporter = StateDataReporter(sys.stdout, 1, step=True, time=True, potentialEnergy=True, kineticEnergy=True, totalEnergy=True, temperature=True, progress=True, remainingTime=True, speed=True, elapsedTime=True, separator='\t', - totalSteps=step_size) + totalSteps=updates) _trajectory = np.zeros((updates, self.system.getNumParticles(), 3)) for j in range(updates): @@ -446,15 +467,11 @@ def relax_ligand(self, system): _ctx, _integrator = context_cache.get_context(thermo_state) _state = _ctx.getState(getPositions=True, getVelocities=True, getForces=True, getEnergy=True, getParameters=True, enforcePeriodicBox=False) - system = _ctx.getSystem() positions, velocities = _state.getPositions(), _state.getVelocities() - reporter.report(system, _state, delta * (j + 1)) + reporter.report(_ctx.getSystem(), _state, j) _trajectory[j] = _state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) - a, b, c = self.config.systemloader.boxvec - a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) - a, b, c = np.array(a), np.array(b), np.array(c) - a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a, b, c) - print(a, b, c, alpha, beta, gamma) + + a, b, c, alpha, beta, gamma = self.get_mdtraj_box(boxvec=self.config.systemloader.boxvec) _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]).reshape( (_trajectory.shape[0], 3)), @@ -492,11 +509,11 @@ def warmup(self, system): step_size = 100000 updates = 100 delta = int(step_size / updates) - reporter = StateDataReporter(sys.stdout, delta, step=True, time=True, potentialEnergy=True, - kineticEnergy=True, totalEnergy=True, temperature=True, volume=True, - density=True, + reporter = StateDataReporter(sys.stdout, 1, step=True, time=True, potentialEnergy=False, + kineticEnergy=False, totalEnergy=True, temperature=True, volume=False, + density=False, progress=True, remainingTime=True, speed=True, elapsedTime=True, separator='\t', - totalSteps=step_size * len(temperatures), + totalSteps=updates * len(temperatures), systemMass=np.sum([self.system.getParticleMass(pid) for pid in range(self.system.getNumParticles())])) @@ -520,36 +537,71 @@ def warmup(self, system): context.setPeriodicBoxVectors(*system.getDefaultPeriodicBoxVectors()) for j in range(updates): context_integrator.step(delta) - _ctx, _integrator = context_cache.get_context(thermo_state) + _ctx, _ = context_cache.get_context(thermo_state) _state = _ctx.getState(getPositions=True, getVelocities=True, getForces=True, getEnergy=True, getParameters=True, enforcePeriodicBox=False) - system = _ctx.getSystem() positions, velocities = _state.getPositions(), _state.getVelocities() - reporter.report(system, _state, delta * (j + 1) * (i + 1)) + reporter.report(_ctx.getSystem(), _state, i * j + j) _trajectory[i * updates + j] = _state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) - a, b, c = self.config.systemloader.boxvec - a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) - print("boxvec", a, b, c) - a, b, c = np.array(a), np.array(b), np.array(c) - print("boxvec", a, b, c) - a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a, b, c) - print(a, b, c, alpha, beta, gamma) + a, b, c, alpha, beta, gamma = self.get_mdtraj_box(boxvec=self.config.systemloader.boxvec) _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]).reshape( (_trajectory.shape[0], 3)), unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory.shape[0]]).reshape( (_trajectory.shape[0], 3))) - _trajectory.image_molecules(inplace=True) - _trajectory.save_hdf5("warmup.h5") + return positions, velocities - def run(self, steps): + def run(self, iters, steps_per_iter): """ :param steps: """ - self.sampler.run(steps) + with self.logger("run") as logger: + + if 'cur_sim_steps' not in self.__dict__: + self.cur_sim_steps = 0.0 * unit.picosecond + + pbar = tqdm(range(iters), desc="running {} steps per sample".format(steps_per_iter)) + self._trajs = np.zeros((iters, self.system.getNumParticles(), 3)) + self._times = np.zeros((iters)) + for i in pbar: + self.sampler.run(steps_per_iter) + self.cur_sim_steps += (steps_per_iter * self.get_sim_time()) + + # log trajectory + self._trajs[i] = np.array(self.sampler.sampler_state.positions.value_in_unit(unit.angstrom)).reshape( + (1, self.system.getNumParticles(), 3)) + self._times[i] = self.cur_sim_steps.value_in_unit(unit.picosecond) + + pbar.close() + + def run_amber_mmgbsa(self): + import shutil, os, itertools + from rlmm.environment.systemloader import working_directory + + os.mkdir(f"{self.config.tempdir}env_steps/{self._id_number}") + + for phase, ext in itertools.product(['apo', 'lig', 'us_com', 'com'], ['prmtop', 'inpcrd']): + shutil.move(f"{self.config.tempdir}{phase}_{self._id_number}.{ext}", f"{self.config.tempdir}env_steps/{self._id_number}/{phase}_{self._id_number}.{ext}") + + with working_directory(f"{self.config.tempdir}env_steps/{self._id_number}"): + traj = md.Trajectory(self._trajs, time=self._times, topology=md.Topology.from_openmm(self.topology)) + traj.image_molecules(inplace=True) + traj.save_mdcrd("traj.mdcrd") + + args = ['MMPBSA.py', + '-i', 'input.txt', + '-lp', 'lig.prmtop', + '-rp', 'apo.prmtop', + '-cp', 'us_com.prmtop', + '-y', 'traj.mdcrd'] + res = subprocess.run(args) + exit() + + + def get_sim_time(self): return self.config.n_steps * self.config.parameters.integrator_params['timestep'] diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 3a556ae..0839c27 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -8,6 +8,7 @@ import mdtraj as md from openeye import oechem, oequacpac from openforcefield.topology import Molecule +from openmmforcefields.generators import SystemGenerator from pdbfixer import PDBFixer from pymol import cmd, stored from simtk import unit @@ -65,6 +66,7 @@ def update(self, k, v): self.__dict__[k] = v def __init__(self, config_dict): + self.method = config_dict['method'] self.pdb_file_name = config_dict['pdb_file_name'] self.ligand_file_name = config_dict['ligand_file_name'] self.explicit = config_dict['explicit'] @@ -86,7 +88,7 @@ def __init__(self, config_: Config): oechem.OEReadMolecule(ofs, oemol) ofs.close() self.inital_ligand_smiles = oechem.OEMolToSmiles(oemol) - + self.params_written = 0 self.mol = Molecule.from_openeye(oemol, allow_undefined_stereo=True) fixer = PDBFixer(self.config.pdb_file_name) fixer.removeHeterogens(keepWater=False) @@ -110,10 +112,10 @@ def __init__(self, config_: Config): def get_mobile(self): return len(self.pdb.positions) - def __setup_system_ex_warmup(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_params=None, save_prefix=None): + def __setup_system_ex_warmup_amber(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_params=None, save_prefix=None): # TODO Austin is this curr_path = os.getcwd() - with self.logger("__setup_system_ex_warmup") as logger: + with self.logger("__setup_system_ex_warmup_amber") as logger: try: with tempfile.TemporaryDirectory() as dirpath: shutil.copy(f'{self.config.tempdir}apo.pdb', f"{dirpath}/apo.pdb") @@ -170,6 +172,7 @@ def __setup_system_ex_warmup(self, oemol: oechem.OEMolBase = None, lig_mol=None, leap.write("loadAmberParams lig.frcmod\n") leap.write("saveAmberParm lig lig.prmtop lig.inpcrd\n") leap.write("com = combine {rec lig}\n") + leap.write("saveAmberParm com us_com.prmtop us_com.inpcrd\n") leap.write("solvateBox com TIP3PBOX 10\n") leap.write("saveAmberParm com com.prmtop com.inpcrd\n") leap.write("quit\n") @@ -181,7 +184,9 @@ def __setup_system_ex_warmup(self, oemol: oechem.OEMolBase = None, lig_mol=None, prmtop = app.AmberPrmtopFile(f'com.prmtop') inpcrd = app.AmberInpcrdFile(f'com.inpcrd') - shutil.copy('com.prmtop', curr_path + "/com.prmtop") + for comp in ['us_com', 'com', 'apo', 'lig']: + for ext in ['prmtop', 'inpcrd']: + shutil.copy(f'{comp}.{ext}', f"{self.config.tempdir}com_{self.params_written}.{ext}") system = prmtop.createSystem(**self.params) topology, positions = prmtop.topology, inpcrd.positions @@ -192,89 +197,71 @@ def __setup_system_ex_warmup(self, oemol: oechem.OEMolBase = None, lig_mol=None, continue # Skip these atoms cs += 1 system.setParticleMass(i, 0 * unit.dalton) + self.params_written += 1 return system, topology, positions except Exception as e: logger.error("EXCEPTION CAUGHT BAD SPOT", e.output.decode("UTF-8")) -# def __setup_system_ex_warmup(self): -# import mdtraj as md -# with self.logger("__setup_system_ex_warmup") as logger: -# amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml'] -# # small_molecule_forcefield = 'openff-1.1.0' -# small_molecule_forcefield = 'gaff-2.11' -# -# openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, -# forcefield_kwargs=self.warmupparams, -# molecules=[self.mol], -# small_molecule_forcefield=small_molecule_forcefield, -# ) -# -# boxvec = self.boxvec -# system = openmm_system_generator.create_system(self.topology) -# system.setDefaultPeriodicBoxVectors(*boxvec) -# -# topology = md.Topology.from_openmm(self.topology) -# cs = 0 -# for i, atom in enumerate(topology.atoms): -# if atom.residue.name.lower() in ['hoh', 'cl', 'na']: -# continue # Skip these atoms -# cs += 1 -# system.setParticleMass(i, 0 * unit.dalton) -# -# return system, self.topology, self.positions - -# def __setup_system_ex(self): -# with self.logger("__setup_system_ex") as logger: -# if "openmm_system_generator" not in self.__dict__: -# amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml'] -# # small_molecule_forcefield = 'openff-1.1.0' -# small_molecule_forcefield = 'gaff-2.11' -# self.openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, -# forcefield_kwargs=self.params, -# molecules=[self.mol], -# small_molecule_forcefield=small_molecule_forcefield, -# ) -# openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, -# forcefield_kwargs={'nonbondedMethod': app.PME, -# 'ewaldErrorTolerance': 0.0005, -# 'rigidWater': False, -# 'removeCMMotion': False, -# 'nonbondedCutoff': 1.0 * unit.nanometer}, -# molecules=[self.mol], -# small_molecule_forcefield=small_molecule_forcefield, -# ) -# -# else: -# self.openmm_system_generator.add_molecules([self.mol]) -# -# self.modeller = app.Modeller(self.topology, self.positions) -# self.modeller.addSolvent(self.openmm_system_generator.forcefield, model='tip3p', -# ionicStrength=100 * unit.millimolar, padding=1.0 * unit.nanometers) -# self.boxvec = self.modeller.getTopology().getPeriodicBoxVectors() -# self.topology, self.positions = self.modeller.getTopology(), self.modeller.getPositions() -# self.system = self.openmm_system_generator.create_system(self.topology) -# self.system.setDefaultPeriodicBoxVectors(*self.modeller.getTopology().getPeriodicBoxVectors()) -# -# logger.log("Building parmed structure") -# import parmed -# _system = openmm_system_generator.create_system(self.topology) -# structure = parmed.openmm.topsystem.load_topology(self.topology, _system, self.positions) -# logger.log("saving system") -# structure.save('relax.prmtop', overwrite=True, format='amber') -# exit() -# -# with open("{}".format(self.config.pdb_file_name), 'w') as f: -# app.PDBFile.writeFile(self.topology, self.positions, file=f, keepIds=True) -# logger.log("wrote ", "{}".format(self.config.pdb_file_name)) -# with open("{}".format(self.config.pdb_file_name), 'r') as f: -# self.pdb = app.PDBFile(f) -# return self.system, self.topology, self.positions - - def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_params=None, save_prefix=None): - # TODO Austin is this - curr_path = os.getcwd() - with self.logger("__setup_system_ex") as logger: + def __setup_system_ex_warmup_mm(self): + import mdtraj as md + with self.logger("__setup_system_ex_warmup_mm") as logger: + amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml'] + small_molecule_forcefield = 'openff-1.1.0' + # small_molecule_forcefield = 'gaff-2.11' + + openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, + forcefield_kwargs=self.warmupparams, + molecules=[self.mol], + small_molecule_forcefield=small_molecule_forcefield, + ) + + boxvec = self.boxvec + system = openmm_system_generator.create_system(self.topology) + system.setDefaultPeriodicBoxVectors(*boxvec) + + topology = md.Topology.from_openmm(self.topology) + cs = 0 + for i, atom in enumerate(topology.atoms): + if atom.residue.name.lower() in ['hoh', 'cl', 'na']: + continue # Skip these atoms + cs += 1 + system.setParticleMass(i, 0 * unit.dalton) + + return system, self.topology, self.positions + + def __setup_system_ex_mm(self): + with self.logger("__setup_system_ex_mm") as logger: + if "openmm_system_generator" not in self.__dict__: + amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml'] + small_molecule_forcefield = 'openff-1.1.0' + # small_molecule_forcefield = 'gaff-2.11' + self.openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, + forcefield_kwargs=self.params, + molecules=[self.mol], + small_molecule_forcefield=small_molecule_forcefield, + ) + + else: + self.openmm_system_generator.add_molecules([self.mol]) + + self.modeller = app.Modeller(self.topology, self.positions) + self.modeller.addSolvent(self.openmm_system_generator.forcefield, model='tip3p', + ionicStrength=100 * unit.millimolar, padding=1.0 * unit.nanometers) + self.boxvec = self.modeller.getTopology().getPeriodicBoxVectors() + self.topology, self.positions = self.modeller.getTopology(), self.modeller.getPositions() + self.system = self.openmm_system_generator.create_system(self.topology) + self.system.setDefaultPeriodicBoxVectors(*self.modeller.getTopology().getPeriodicBoxVectors()) + + with open("{}".format(self.config.pdb_file_name), 'w') as f: + app.PDBFile.writeFile(self.topology, self.positions, file=f, keepIds=True) + logger.log("wrote ", "{}".format(self.config.pdb_file_name)) + with open("{}".format(self.config.pdb_file_name), 'r') as f: + self.pdb = app.PDBFile(f) + return self.system, self.topology, self.positions + + def __setup_system_ex_amber(self): + with self.logger("__setup_system_ex_amber") as logger: try: with tempfile.TemporaryDirectory() as dirpath: shutil.copy(f'{self.config.tempdir}apo.pdb', f"{dirpath}/apo.pdb") @@ -299,9 +286,7 @@ def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p cmd.reinitialize() cmd.load(f'{dirpath}/apo.pdb') - cmd.remove("resn UNL or resn UNK") cmd.remove("not polymer") - cmd.remove("resn HOH or resn Cl or resn Na") cmd.remove("hydrogens") cmd.save(f'{dirpath}/apo.pdb') @@ -342,7 +327,11 @@ def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p prmtop = app.AmberPrmtopFile(f'com.prmtop') inpcrd = app.AmberInpcrdFile(f'com.inpcrd') - shutil.copy('com.prmtop', curr_path + "/com.prmtop") + + for comp in ['com', 'apo', 'lig']: + for ext in ['prmtop', 'inpcrd']: + shutil.copy(f'{comp}.{ext}', f"{self.config.tempdir}com_{self.params_written}.{ext}") + self.system = prmtop.createSystem(**self.params) self.boxvec = self.system.getDefaultPeriodicBoxVectors() self.topology, self.positions = prmtop.topology, inpcrd.positions @@ -351,12 +340,14 @@ def __setup_system_ex(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_p logger.log("wrote ", "{}".format(self.config.pdb_file_name)) with open("{}".format(self.config.pdb_file_name), 'r') as f: self.pdb = app.PDBFile(f) + self.params_written += 1 + return self.system, self.topology, self.positions except Exception as e: logger.error("EXCEPTION CAUGHT BAD SPOT", e.output.decode("UTF-8")) - def __setup_system_im(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_params=None, save_prefix=None): + def __setup_system_im(self): # TODO Austin is this with self.logger("__setup_system_im") as logger: try: @@ -439,8 +430,10 @@ def get_warmup_system(self, params): self.warmupparams = params logger.log("Loading inital system", self.config.pdb_file_name) - if self.config.explicit: - return self.__setup_system_ex_warmup() + if self.config.explicit and self.config.method == 'amber': + return self.__setup_system_ex_warmup_amber() + elif self.config.explicit: + return self.__setup_system_ex_warmup_mm() else: assert (False) @@ -457,8 +450,10 @@ def get_system(self, params, explict=False, save_parms=True): self.pdb = app.PDBFile(self.config.pdb_file_name) self.topology, self.positions = self.pdb.topology, self.pdb.positions shutil.copy(self.config.pdb_file_name, self.config.tempdir + "apo.pdb") - if self.config.explicit: - self.system, self.topology, self.positions = self.__setup_system_ex() + if self.config.explicit and self.config.method == 'amber': + self.system, self.topology, self.positions = self.__setup_system_ex_amber() + elif self.config.explicit: + self.system, self.topology, self.positions = self.__setup_system_ex_mm() else: self.system, self.topology, self.positions = self.__setup_system_im( lig_mol=self.config.ligand_file_name, @@ -488,10 +483,13 @@ def reload_system(self, ln: str, smis: oechem.OEMol, old_pdb: str, is_oe_already with open(self.config.pdb_file_name, 'r') as f: self.pdb = app.PDBFile(f) self.positions, self.topology = self.pdb.getPositions(), self.pdb.getTopology() - if self.config.explicit: - self.system, self.topology, self.positions = self.__setup_system_ex() + + if self.config.explicit and self.cofig.method == 'amber': + self.system, self.topology, self.positions = self.__setup_system_ex_amber() + elif self.config.explicit: + self.system, self.topology, self.positions = self.__setup_system_ex_mm() else: - self.system, self.topology, self.positions = self.__setup_system_im(oemol=smis) + self.system, self.topology, self.positions = self.__setup_system_im() return self.system From b30812d71c92c3e863ae5cb3ba2647aef1552ba6 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Fri, 22 May 2020 15:45:58 -0500 Subject: [PATCH 165/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index a83148b..7e10ad9 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -282,10 +282,12 @@ def __init__(self, config_: Config, old_sampler_state=None): cache.global_context_cache.time_to_live = 10 prot_atoms = None - positions, velocities = self.warmup( - self.config.systemloader.get_warmup_system(self.config.warmupparameters.createSystem)) - positions, velocities = self.relax_ligand((copy.deepcopy(system), self.topology, positions, velocities)) - positions, velocities = self.relax((system, self.topology, positions, velocities)) + # positions, velocities = self.warmup( + # self.config.systemloader.get_warmup_system(self.config.warmupparameters.createSystem)) + # positions, velocities = self.relax_ligand((copy.deepcopy(system), self.topology, positions, velocities)) + # positions, velocities = self.relax((system, self.topology, positions, velocities)) + positions, velocities = self.config.systemloader.get_positions(), None + else: system = self.config.systemloader.system self.system = system From 249f6d2ef263ecc8be4e455f0f77efc87d7fcd0d Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Fri, 22 May 2020 19:28:54 -0500 Subject: [PATCH 166/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 3 +++ rlmm/environment/systemloader.py | 42 +++++++++++++++---------------- 2 files changed, 24 insertions(+), 21 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 7e10ad9..1abc783 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -593,6 +593,9 @@ def run_amber_mmgbsa(self): traj.image_molecules(inplace=True) traj.save_mdcrd("traj.mdcrd") + # cpptraj -> remove from everything + + args = ['MMPBSA.py', '-i', 'input.txt', '-lp', 'lig.prmtop', diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 0839c27..8914a2a 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -184,21 +184,21 @@ def __setup_system_ex_warmup_amber(self, oemol: oechem.OEMolBase = None, lig_mol prmtop = app.AmberPrmtopFile(f'com.prmtop') inpcrd = app.AmberInpcrdFile(f'com.inpcrd') - for comp in ['us_com', 'com', 'apo', 'lig']: - for ext in ['prmtop', 'inpcrd']: - shutil.copy(f'{comp}.{ext}', f"{self.config.tempdir}com_{self.params_written}.{ext}") - system = prmtop.createSystem(**self.params) - topology, positions = prmtop.topology, inpcrd.positions - - _topology = md.Topology.from_openmm(topology) - cs = 0 - for i, atom in enumerate(_topology.atoms): - if atom.residue.name.lower() in ['hoh', 'cl', 'na']: - continue # Skip these atoms - cs += 1 - system.setParticleMass(i, 0 * unit.dalton) - self.params_written += 1 - return system, topology, positions + for comp in ['us_com', 'com', 'apo', 'lig']: + for ext in ['prmtop', 'inpcrd']: + shutil.copy(f'{dirpath}/{comp}.{ext}', f"{self.config.tempdir}com_{self.params_written}.{ext}") + system = prmtop.createSystem(**self.params) + topology, positions = prmtop.topology, inpcrd.positions + + _topology = md.Topology.from_openmm(topology) + cs = 0 + for i, atom in enumerate(_topology.atoms): + if atom.residue.name.lower() in ['hoh', 'cl', 'na']: + continue # Skip these atoms + cs += 1 + system.setParticleMass(i, 0 * unit.dalton) + self.params_written += 1 + return system, topology, positions except Exception as e: logger.error("EXCEPTION CAUGHT BAD SPOT", e.output.decode("UTF-8")) @@ -328,13 +328,13 @@ def __setup_system_ex_amber(self): prmtop = app.AmberPrmtopFile(f'com.prmtop') inpcrd = app.AmberInpcrdFile(f'com.inpcrd') - for comp in ['com', 'apo', 'lig']: - for ext in ['prmtop', 'inpcrd']: - shutil.copy(f'{comp}.{ext}', f"{self.config.tempdir}com_{self.params_written}.{ext}") + for comp in ['com', 'apo', 'lig']: + for ext in ['prmtop', 'inpcrd']: + shutil.copy(f'{comp}.{ext}', f"{self.config.tempdir}com_{self.params_written}.{ext}") - self.system = prmtop.createSystem(**self.params) - self.boxvec = self.system.getDefaultPeriodicBoxVectors() - self.topology, self.positions = prmtop.topology, inpcrd.positions + self.system = prmtop.createSystem(**self.params) + self.boxvec = self.system.getDefaultPeriodicBoxVectors() + self.topology, self.positions = prmtop.topology, inpcrd.positions with open("{}".format(self.config.pdb_file_name), 'w') as f: app.PDBFile.writeFile(self.topology, self.positions, file=f, keepIds=True) logger.log("wrote ", "{}".format(self.config.pdb_file_name)) From a4bcd57ba4f8cfd8c8724b0dc0619ad607fd1587 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Fri, 22 May 2020 19:37:05 -0500 Subject: [PATCH 167/271] updated examplff14SBes --- rlmm/environment/systemloader.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 8914a2a..7ce01fa 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -330,7 +330,7 @@ def __setup_system_ex_amber(self): for comp in ['com', 'apo', 'lig']: for ext in ['prmtop', 'inpcrd']: - shutil.copy(f'{comp}.{ext}', f"{self.config.tempdir}com_{self.params_written}.{ext}") + shutil.copy(f'{dirpath}/{comp}.{ext}', f"{self.config.tempdir}com_{self.params_written}.{ext}") self.system = prmtop.createSystem(**self.params) self.boxvec = self.system.getDefaultPeriodicBoxVectors() From 03fc5b83325c0cf429913867c6d2c0ec1f06115f Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Fri, 22 May 2020 19:40:00 -0500 Subject: [PATCH 168/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 110 ++++++++++++++---------------- 1 file changed, 50 insertions(+), 60 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 1abc783..45a9d5a 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -336,7 +336,6 @@ def __init__(self, config_: Config, old_sampler_state=None): for prot_atom in prot_atoms: velocities[prot_atom] = past_sampler_state_velocities[prot_atom] self.sampler.sampler_state.velocities = velocities - self.setup_component_contexts() def relax(self, system): with self.logger('relax') as logger: @@ -657,66 +656,57 @@ def get_pdb(self, file_name=None): output.close() return True - def get_nb_matrix(self, groups=None): - with self.logger("get_nb_matrix", enter_message=False) as logger: - if 'mmgbsa_contexts' not in self.__dict__: - logger.failure("MMGBSA_CONTEXT NOT SET BUT GET_ENTHAPALIES CALLED", exit_all=True) - - ctx = cache.global_context_cache.get_context(self.sampler.thermodynamic_state)[0] - forces = ctx.getState(getForces=True).getForces(asNumpy=True) - - return {'apo': forces[self.mmgbsa_idx['apo']], 'lig': forces[self.mmgbsa_idx['lig']]} - - def setup_component_contexts(self): - with self.logger("setup_component_contexts", enter_message=True) as logger: - if not self.explicit: - return 0, 0, 0 - trajectory_positions = self.sampler.sampler_state.positions - - if 'mmgbsa_contexts' not in self.__dict__: - logger.log("building contexts") - self.mmgbsa_contexts = {} - self.mmgbsa_idx = {} - - traj = md.Topology.from_openmm(self.topology) - - seles = ["not (water or resn HOH or resn NA or resn CL)", "protein", "resn UNK or resn UNL"] - seles = zip(["com", "apo", "lig"], seles) - for phase, sele in seles: - idx = traj.select(sele) - self.mmgbsa_idx[phase] = idx - pos = trajectory_positions[idx] - topology = traj.subset(idx).to_openmm() - system = self.config.systemloader.openmm_system_generator.create_system(topology) - logger.log(f"Built {phase} system") - system.setDefaultPeriodicBoxVectors( - *self.config.systemloader.modeller.getTopology().getPeriodicBoxVectors()) - dummyIntegrator = mm.LangevinIntegrator(self.config.parameters.integrator_params['temperature'], - self.config.parameters.integrator_params['collision_rate'], - self.config.parameters.integrator_params['timestep']) - ctx = mm.Context(system, dummyIntegrator, mm.Platform.getPlatformByName('CPU')) - self.mmgbsa_contexts[phase] = ctx - - def get_mmgbsa(self): - com, lig, apo = self.get_enthalpies() - return com - lig - apo - - def get_enthalpies(self, groups=None): - with self.logger("get_enthalpies", enter_message=False) as logger: - if 'mmgbsa_contexts' not in self.__dict__: - logger.error("MMGBSA_CONTEXT NOT SET BUT GET_ENTHAPALIES CALLED") - return 0, 0, 0 - if not self.explicit: - return 0, 0, 0 - trajectory_positions = self.sampler.sampler_state.positions - values = {} - for phase in ['com', 'apo', 'lig']: - self.mmgbsa_contexts[phase].setPositions(trajectory_positions[self.mmgbsa_idx[phase]]) - values[phase] = self.mmgbsa_contexts[phase].getState(getEnergy=True).getPotentialEnergy().value_in_unit( - unit.kilojoule / unit.mole) - - return values['com'], values['apo'], values['lig'] + # def setup_component_contexts(self): + # with self.logger("setup_component_contexts", enter_message=True) as logger: + # if not self.explicit: + # return 0, 0, 0 + # trajectory_positions = self.sampler.sampler_state.positions + # + # if 'mmgbsa_contexts' not in self.__dict__: + # logger.log("building contexts") + # self.mmgbsa_contexts = {} + # self.mmgbsa_idx = {} + # + # traj = md.Topology.from_openmm(self.topology) + # + # seles = ["not (water or resn HOH or resn NA or resn CL)", "protein", "resn UNK or resn UNL"] + # seles = zip(["com", "apo", "lig"], seles) + # for phase, sele in seles: + # idx = traj.select(sele) + # self.mmgbsa_idx[phase] = idx + # pos = trajectory_positions[idx] + # topology = traj.subset(idx).to_openmm() + # system = self.config.systemloader.openmm_system_generator.create_system(topology) + # logger.log(f"Built {phase} system") + # system.setDefaultPeriodicBoxVectors( + # *self.config.systemloader.modeller.getTopology().getPeriodicBoxVectors()) + # dummyIntegrator = mm.LangevinIntegrator(self.config.parameters.integrator_params['temperature'], + # self.config.parameters.integrator_params['collision_rate'], + # self.config.parameters.integrator_params['timestep']) + # ctx = mm.Context(system, dummyIntegrator, mm.Platform.getPlatformByName('CPU')) + # self.mmgbsa_contexts[phase] = ctx + # + # def get_mmgbsa(self): + # com, lig, apo = self.get_enthalpies() + # return com - lig - apo + # + # def get_enthalpies(self, groups=None): + # with self.logger("get_enthalpies", enter_message=False) as logger: + # if 'mmgbsa_contexts' not in self.__dict__: + # logger.error("MMGBSA_CONTEXT NOT SET BUT GET_ENTHAPALIES CALLED") + # return 0, 0, 0 + # if not self.explicit: + # return 0, 0, 0 + # trajectory_positions = self.sampler.sampler_state.positions + # + # values = {} + # for phase in ['com', 'apo', 'lig']: + # self.mmgbsa_contexts[phase].setPositions(trajectory_positions[self.mmgbsa_idx[phase]]) + # values[phase] = self.mmgbsa_contexts[phase].getState(getEnergy=True).getPotentialEnergy().value_in_unit( + # unit.kilojoule / unit.mole) + # + # return values['com'], values['apo'], values['lig'] class OpenMMSimulationWrapper: From 87afdbd303a16c22b0d9b1930842d20ac80ab8c6 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Fri, 22 May 2020 19:55:40 -0500 Subject: [PATCH 169/271] updated examplff14SBes --- rlmm/environment/systemloader.py | 8 +++----- 1 file changed, 3 insertions(+), 5 deletions(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 7ce01fa..1adee7a 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -330,7 +330,7 @@ def __setup_system_ex_amber(self): for comp in ['com', 'apo', 'lig']: for ext in ['prmtop', 'inpcrd']: - shutil.copy(f'{dirpath}/{comp}.{ext}', f"{self.config.tempdir}com_{self.params_written}.{ext}") + shutil.copy(f'{dirpath}/{comp}.{ext}', f"{self.config.tempdir}{comp}_{self.params_written}.{ext}") self.system = prmtop.createSystem(**self.params) self.boxvec = self.system.getDefaultPeriodicBoxVectors() @@ -455,9 +455,7 @@ def get_system(self, params, explict=False, save_parms=True): elif self.config.explicit: self.system, self.topology, self.positions = self.__setup_system_ex_mm() else: - self.system, self.topology, self.positions = self.__setup_system_im( - lig_mol=self.config.ligand_file_name, - save_params=os.getcwd() + "/" + self.config.tempdir, save_prefix='inital_') + self.system, self.topology, self.positions = self.__setup_system_im() return self.system @@ -484,7 +482,7 @@ def reload_system(self, ln: str, smis: oechem.OEMol, old_pdb: str, is_oe_already self.pdb = app.PDBFile(f) self.positions, self.topology = self.pdb.getPositions(), self.pdb.getTopology() - if self.config.explicit and self.cofig.method == 'amber': + if self.config.explicit and self.config.method == 'amber': self.system, self.topology, self.positions = self.__setup_system_ex_amber() elif self.config.explicit: self.system, self.topology, self.positions = self.__setup_system_ex_mm() From b570073f5e716965cd19a507601da915434d8310 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Fri, 22 May 2020 20:06:58 -0500 Subject: [PATCH 170/271] updated examplff14SBes --- rlmm/environment/openmmEnv.py | 1 + rlmm/environment/openmmWrapper.py | 1 + rlmm/environment/systemloader.py | 3 ++- 3 files changed, 4 insertions(+), 1 deletion(-) diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index 8a1b225..641c51f 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -165,6 +165,7 @@ def reset(self): self.action.setup(self.config.systemloader.ligand_file_name) self.openmm_simulation = self.config.openmmWrapper.get_obj(self.systemloader) self.openmm_simulation.run(self.samples_per_step, self.sim_steps) + self.openmm_simulation.run_amber_mmgbsa() return self.get_obs() diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 45a9d5a..e974e6d 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -582,6 +582,7 @@ def run_amber_mmgbsa(self): import shutil, os, itertools from rlmm.environment.systemloader import working_directory + os.mkdir(f"{self.config.tempdir}env_steps") os.mkdir(f"{self.config.tempdir}env_steps/{self._id_number}") for phase, ext in itertools.product(['apo', 'lig', 'us_com', 'com'], ['prmtop', 'inpcrd']): diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 1adee7a..b6bad1e 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -316,6 +316,7 @@ def __setup_system_ex_amber(self): leap.write("loadAmberParams lig.frcmod\n") leap.write("saveAmberParm lig lig.prmtop lig.inpcrd\n") leap.write("com = combine {rec lig}\n") + leap.write("saveAmberParm com us_com.prmtop us_com.inpcrd\n") leap.write("solvateBox com TIP3PBOX 10\n") leap.write("saveAmberParm com com.prmtop com.inpcrd\n") leap.write("quit\n") @@ -328,7 +329,7 @@ def __setup_system_ex_amber(self): prmtop = app.AmberPrmtopFile(f'com.prmtop') inpcrd = app.AmberInpcrdFile(f'com.inpcrd') - for comp in ['com', 'apo', 'lig']: + for comp in ['us_com', 'com', 'apo', 'lig']: for ext in ['prmtop', 'inpcrd']: shutil.copy(f'{dirpath}/{comp}.{ext}', f"{self.config.tempdir}{comp}_{self.params_written}.{ext}") From c018f1a873e49026a111bfabc3198e0c0311f9ee Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Fri, 22 May 2020 20:13:37 -0500 Subject: [PATCH 171/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index e974e6d..b5f1069 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -589,8 +589,12 @@ def run_amber_mmgbsa(self): shutil.move(f"{self.config.tempdir}{phase}_{self._id_number}.{ext}", f"{self.config.tempdir}env_steps/{self._id_number}/{phase}_{self._id_number}.{ext}") with working_directory(f"{self.config.tempdir}env_steps/{self._id_number}"): - traj = md.Trajectory(self._trajs, time=self._times, topology=md.Topology.from_openmm(self.topology)) + a, b, c, alpha, beta , gamma = self.get_mdtraj_box() + + traj = md.Trajectory(self._trajs, time=self._times, topology=md.Topology.from_openmm(self.topology), unitcell_angles=[[alpha, beta, gamma]]*self._trajs.shape[0], + unitcell_lengths=[[a, b, c]]*self._trajs.shape[0]) traj.image_molecules(inplace=True) + traj.unitcell_vectors, traj.unitcell_angles, traj.unitcell_lengths = [None] * 3 traj.save_mdcrd("traj.mdcrd") # cpptraj -> remove from everything From 86a2e5b4f929722fb4fffa6b7bccaee6216482cb Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Fri, 22 May 2020 20:25:09 -0500 Subject: [PATCH 172/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index b5f1069..e7ab7ce 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -589,7 +589,7 @@ def run_amber_mmgbsa(self): shutil.move(f"{self.config.tempdir}{phase}_{self._id_number}.{ext}", f"{self.config.tempdir}env_steps/{self._id_number}/{phase}_{self._id_number}.{ext}") with working_directory(f"{self.config.tempdir}env_steps/{self._id_number}"): - a, b, c, alpha, beta , gamma = self.get_mdtraj_box() + a, b, c, alpha, beta , gamma = self.get_mdtraj_box(boxvec=self.sampler.sampler_state.box_vectors) traj = md.Trajectory(self._trajs, time=self._times, topology=md.Topology.from_openmm(self.topology), unitcell_angles=[[alpha, beta, gamma]]*self._trajs.shape[0], unitcell_lengths=[[a, b, c]]*self._trajs.shape[0]) From c04642942380e7f07c2381077d27c8a19daaeb6b Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Fri, 22 May 2020 20:28:43 -0500 Subject: [PATCH 173/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index e7ab7ce..431e6e4 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -594,7 +594,7 @@ def run_amber_mmgbsa(self): traj = md.Trajectory(self._trajs, time=self._times, topology=md.Topology.from_openmm(self.topology), unitcell_angles=[[alpha, beta, gamma]]*self._trajs.shape[0], unitcell_lengths=[[a, b, c]]*self._trajs.shape[0]) traj.image_molecules(inplace=True) - traj.unitcell_vectors, traj.unitcell_angles, traj.unitcell_lengths = [None] * 3 + # traj.unitcell_vectors, traj.unitcell_angles, traj.unitcell_lengths = [None] * 3 traj.save_mdcrd("traj.mdcrd") # cpptraj -> remove from everything From c7bb34f4729a243cae1661724c4081d95d15466f Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Fri, 22 May 2020 20:30:27 -0500 Subject: [PATCH 174/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 431e6e4..2442097 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -595,7 +595,7 @@ def run_amber_mmgbsa(self): unitcell_lengths=[[a, b, c]]*self._trajs.shape[0]) traj.image_molecules(inplace=True) # traj.unitcell_vectors, traj.unitcell_angles, traj.unitcell_lengths = [None] * 3 - traj.save_mdcrd("traj.mdcrd") + traj.save_mdcrd("traj.dcd") # cpptraj -> remove from everything From 37882575c54c255d51c831cfe4a483458558b972 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Fri, 22 May 2020 20:33:01 -0500 Subject: [PATCH 175/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 2442097..4120c87 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -573,7 +573,7 @@ def run(self, iters, steps_per_iter): # log trajectory self._trajs[i] = np.array(self.sampler.sampler_state.positions.value_in_unit(unit.angstrom)).reshape( - (1, self.system.getNumParticles(), 3)) + (self.system.getNumParticles(), 3)) self._times[i] = self.cur_sim_steps.value_in_unit(unit.picosecond) pbar.close() @@ -595,7 +595,8 @@ def run_amber_mmgbsa(self): unitcell_lengths=[[a, b, c]]*self._trajs.shape[0]) traj.image_molecules(inplace=True) # traj.unitcell_vectors, traj.unitcell_angles, traj.unitcell_lengths = [None] * 3 - traj.save_mdcrd("traj.dcd") + traj.save_netcdf("traj.ncdf") + traj.save_dcd("traj.dcd") # cpptraj -> remove from everything From 64f20dc13f554833dd4a7bcc9940d2538be97a6e Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Fri, 22 May 2020 21:18:45 -0500 Subject: [PATCH 176/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 1 + 1 file changed, 1 insertion(+) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 4120c87..579eeeb 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -593,6 +593,7 @@ def run_amber_mmgbsa(self): traj = md.Trajectory(self._trajs, time=self._times, topology=md.Topology.from_openmm(self.topology), unitcell_angles=[[alpha, beta, gamma]]*self._trajs.shape[0], unitcell_lengths=[[a, b, c]]*self._trajs.shape[0]) + traj = traj.atom_slice(traj.topology.select("not resname WAT")) traj.image_molecules(inplace=True) # traj.unitcell_vectors, traj.unitcell_angles, traj.unitcell_lengths = [None] * 3 traj.save_netcdf("traj.ncdf") From 1b51d0020bb334ce96d36f2eefd1f7e965dc85d4 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Fri, 22 May 2020 21:34:06 -0500 Subject: [PATCH 177/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 579eeeb..43d842c 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -593,11 +593,12 @@ def run_amber_mmgbsa(self): traj = md.Trajectory(self._trajs, time=self._times, topology=md.Topology.from_openmm(self.topology), unitcell_angles=[[alpha, beta, gamma]]*self._trajs.shape[0], unitcell_lengths=[[a, b, c]]*self._trajs.shape[0]) - traj = traj.atom_slice(traj.topology.select("not resname WAT")) + # traj = traj.atom_slice(traj.topology.select("not resname WAT")) traj.image_molecules(inplace=True) # traj.unitcell_vectors, traj.unitcell_angles, traj.unitcell_lengths = [None] * 3 traj.save_netcdf("traj.ncdf") traj.save_dcd("traj.dcd") + traj.save_pdb("traj.pdb") # cpptraj -> remove from everything From 21da7737fec1c839c1ab4c7afd74c3fef8b090c5 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 24 May 2020 15:50:28 -0500 Subject: [PATCH 178/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 43d842c..2cf575a 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -594,7 +594,7 @@ def run_amber_mmgbsa(self): traj = md.Trajectory(self._trajs, time=self._times, topology=md.Topology.from_openmm(self.topology), unitcell_angles=[[alpha, beta, gamma]]*self._trajs.shape[0], unitcell_lengths=[[a, b, c]]*self._trajs.shape[0]) # traj = traj.atom_slice(traj.topology.select("not resname WAT")) - traj.image_molecules(inplace=True) + # traj.image_molecules(inplace=True) # traj.unitcell_vectors, traj.unitcell_angles, traj.unitcell_lengths = [None] * 3 traj.save_netcdf("traj.ncdf") traj.save_dcd("traj.dcd") From 1c031e3c3b04292dc25abe7f7119b3d1fdab3727 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 24 May 2020 16:36:13 -0500 Subject: [PATCH 179/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 2cf575a..b01488e 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -591,12 +591,12 @@ def run_amber_mmgbsa(self): with working_directory(f"{self.config.tempdir}env_steps/{self._id_number}"): a, b, c, alpha, beta , gamma = self.get_mdtraj_box(boxvec=self.sampler.sampler_state.box_vectors) - traj = md.Trajectory(self._trajs, time=self._times, topology=md.Topology.from_openmm(self.topology), unitcell_angles=[[alpha, beta, gamma]]*self._trajs.shape[0], + traj = md.Trajectory(self._trajs, topology=md.Topology.from_openmm(self.topology), unitcell_angles=[[alpha, beta, gamma]]*self._trajs.shape[0], unitcell_lengths=[[a, b, c]]*self._trajs.shape[0]) - # traj = traj.atom_slice(traj.topology.select("not resname WAT")) - # traj.image_molecules(inplace=True) + traj = traj.atom_slice(traj.topology.select("not resname WAT")) + traj.image_molecules(inplace=True) # traj.unitcell_vectors, traj.unitcell_angles, traj.unitcell_lengths = [None] * 3 - traj.save_netcdf("traj.ncdf") + traj.save_netcdf("traj.nc") traj.save_dcd("traj.dcd") traj.save_pdb("traj.pdb") From 5cf297dcb741ab5d108c1271a7c285b87492f2c5 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 24 May 2020 16:39:45 -0500 Subject: [PATCH 180/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index b01488e..d8a0dd1 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -567,15 +567,17 @@ def run(self, iters, steps_per_iter): pbar = tqdm(range(iters), desc="running {} steps per sample".format(steps_per_iter)) self._trajs = np.zeros((iters, self.system.getNumParticles(), 3)) self._times = np.zeros((iters)) + dcdreporter = DCDReporter('relax.dcd', 1, append=False) for i in pbar: self.sampler.run(steps_per_iter) self.cur_sim_steps += (steps_per_iter * self.get_sim_time()) + _state = cache.global_context_cache.get_context(self.sampler.thermodynamic_state)[0].getState(positions=True) + dcdreporter.report(self.topology, _state, (i + 1), 0.5 * unit.femtosecond) # log trajectory self._trajs[i] = np.array(self.sampler.sampler_state.positions.value_in_unit(unit.angstrom)).reshape( (self.system.getNumParticles(), 3)) self._times[i] = self.cur_sim_steps.value_in_unit(unit.picosecond) - pbar.close() def run_amber_mmgbsa(self): From c65174511302e272c3f646f81861f8ebb1374439 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 24 May 2020 16:40:53 -0500 Subject: [PATCH 181/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index d8a0dd1..f8b8fff 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -595,7 +595,7 @@ def run_amber_mmgbsa(self): traj = md.Trajectory(self._trajs, topology=md.Topology.from_openmm(self.topology), unitcell_angles=[[alpha, beta, gamma]]*self._trajs.shape[0], unitcell_lengths=[[a, b, c]]*self._trajs.shape[0]) - traj = traj.atom_slice(traj.topology.select("not resname WAT")) + traj = traj.atom_slice(traj.topology.select("protein or resname UNL")) traj.image_molecules(inplace=True) # traj.unitcell_vectors, traj.unitcell_angles, traj.unitcell_lengths = [None] * 3 traj.save_netcdf("traj.nc") From d5dcaeae5f9f8a3997c45209ed1e0bf817b9a87e Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 24 May 2020 17:00:22 -0500 Subject: [PATCH 182/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index f8b8fff..210c6cd 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -571,7 +571,7 @@ def run(self, iters, steps_per_iter): for i in pbar: self.sampler.run(steps_per_iter) self.cur_sim_steps += (steps_per_iter * self.get_sim_time()) - _state = cache.global_context_cache.get_context(self.sampler.thermodynamic_state)[0].getState(positions=True) + _state = cache.global_context_cache.get_context(self.sampler.thermodynamic_state)[0].getState(getPositions=True) dcdreporter.report(self.topology, _state, (i + 1), 0.5 * unit.femtosecond) # log trajectory From 1a854edc34e36cd92ae0148650dfc38815623585 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 24 May 2020 17:19:40 -0500 Subject: [PATCH 183/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 2 +- rlmm/environment/systemloader.py | 10 +++++++--- 2 files changed, 8 insertions(+), 4 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 210c6cd..7646956 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -645,7 +645,7 @@ def get_coordinates(self): traj = traj.image_molecules(inplace=False) coords = traj.xyz.reshape((traj.n_atoms, 3)) else: - coords = self.sampler.sampler_state.positions + coords = self.sampler.sampler_state.positions.value_in_unit(unit.angstrom) return coords def get_pdb(self, file_name=None): diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index b6bad1e..e23eeb3 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -415,9 +415,13 @@ def __setup_system_im(self): prmtop = app.AmberPrmtopFile(f'com.prmtop') inpcrd = app.AmberInpcrdFile(f'com.inpcrd') - self.system = prmtop.createSystem(**self.params) - self.topology, self.positions = prmtop.topology, inpcrd.positions - return self.system, self.topology, self.positions + for comp in ['com', 'apo', 'lig']: + for ext in ['prmtop', 'inpcrd']: + shutil.copy(f'{dirpath}/{comp}.{ext}', + f"{self.config.tempdir}{comp}_{self.params_written}.{ext}") + self.system = prmtop.createSystem(**self.params) + self.topology, self.positions = prmtop.topology, inpcrd.positions + return self.system, self.topology, self.positions except Exception as e: logger.error("EXCEPTION CAUGHT BAD SPOT", e.output.decode("UTF-8")) From 5f3a83f96e2a250cdad706908cc242fd8223472a Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 24 May 2020 17:40:25 -0500 Subject: [PATCH 184/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 17 ++++++++++------ rlmm/rl/Expert.py | 34 ------------------------------- 2 files changed, 11 insertions(+), 40 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 7646956..c4d2348 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -587,16 +587,21 @@ def run_amber_mmgbsa(self): os.mkdir(f"{self.config.tempdir}env_steps") os.mkdir(f"{self.config.tempdir}env_steps/{self._id_number}") - for phase, ext in itertools.product(['apo', 'lig', 'us_com', 'com'], ['prmtop', 'inpcrd']): + for phase, ext in itertools.product(['apo', 'lig', 'com', 'us_com'], ['prmtop', 'inpcrd']): + if not self.explicit and phase == 'us_com': + continue shutil.move(f"{self.config.tempdir}{phase}_{self._id_number}.{ext}", f"{self.config.tempdir}env_steps/{self._id_number}/{phase}_{self._id_number}.{ext}") with working_directory(f"{self.config.tempdir}env_steps/{self._id_number}"): - a, b, c, alpha, beta , gamma = self.get_mdtraj_box(boxvec=self.sampler.sampler_state.box_vectors) + if self.explicit: + a, b, c, alpha, beta , gamma = self.get_mdtraj_box(boxvec=self.sampler.sampler_state.box_vectors) - traj = md.Trajectory(self._trajs, topology=md.Topology.from_openmm(self.topology), unitcell_angles=[[alpha, beta, gamma]]*self._trajs.shape[0], - unitcell_lengths=[[a, b, c]]*self._trajs.shape[0]) - traj = traj.atom_slice(traj.topology.select("protein or resname UNL")) - traj.image_molecules(inplace=True) + traj = md.Trajectory(self._trajs, topology=md.Topology.from_openmm(self.topology), unitcell_angles=[[alpha, beta, gamma]]*self._trajs.shape[0], + unitcell_lengths=[[a, b, c]]*self._trajs.shape[0]) + traj = traj.atom_slice(traj.topology.select("protein or resname UNL")) + traj.image_molecules(inplace=True) + else: + traj = md.Trajectory(self._trajs, topology=md.Topology.from_openmm(self.topology)) # traj.unitcell_vectors, traj.unitcell_angles, traj.unitcell_lengths = [None] * 3 traj.save_netcdf("traj.nc") traj.save_dcd("traj.dcd") diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 6668135..990c683 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -267,37 +267,3 @@ def choose_action(self, pdb_string): self.env.action.apply_action(new_mol2, action) return new_mol2, action - -## Policy, Action, Systemprep -## Policy -> (options) -## Action -> (Molecule fragment, FastRocs) -# SystemPrep -> explicit solvent , Standard MD or MCMC simulation or Replica Exchange MCMC Simulation - -# Simulation -# For i in range(steps_; -# velocities = simulation.solve_pdes() -# pos += timestep * velocities - -# MCMC -# For i in range(steps): -# try: -# pos[ligand] = random() -# assert(energy is lower()) -# except: -# pos[ligand] = set back to what it was -# velocities = simulation.solve_pdes() -# pos += timestep * velocities - - -# MCMC Replica Exchange -# For i in range(steps): -# for replica in range(4): -# try: -# pos[ligand] = random() -# assert() -# except: -# pos[ligand] = set back to what it was -# velocities = simulation.solve_pdes() -# pos += timestep * velocities -# replica[1].mix(replica[2] #replica 1 200K, replica 600K, etc... -# replica[3].mix(replica[1]) From bac8f09bdbb1ed061ffeb02300032fd936ef246c Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 24 May 2020 19:39:12 -0500 Subject: [PATCH 185/271] updated examplff14SBes --- rlmm/environment/openmmEnv.py | 41 +--- rlmm/environment/openmmWrapper.py | 336 +++++------------------------- rlmm/environment/systemloader.py | 134 +----------- rlmm/rl/Expert.py | 72 +------ rlmm/rl/models.py | 106 ---------- 5 files changed, 60 insertions(+), 629 deletions(-) delete mode 100644 rlmm/rl/models.py diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index 641c51f..e811d08 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -101,46 +101,6 @@ def get_obs(self): out = self.obs_processor(self.openmm_simulation) return out - def subsample(self, enthalpies): - """ - Subsamples the enthalpies using John Chodera's code. - This is probably better than the simple cutoff we normally use. - No output -- it modifies the lists directly - """ - for phase in enthalpies: - [t0, g, Neff_max] = timeseries.detectEquilibration(enthalpies[phase]) - enthalpies[phase] = enthalpies[phase][t0:] - indices = timeseries.subsampleCorrelatedData(enthalpies[phase], g=g) - enthalpies[phase] = enthalpies[phase][indices] - - def mmgbsa(self, enthalpies): - """ - Returns DeltaG, errDeltaG : float - Estimated free energy of binding - """ - self.subsample(enthalpies) - - DeltaH = dict() - varDeltaH = dict() - errDeltaH = dict() - for phase in enthalpies: - DeltaH[phase] = enthalpies[phase].mean() - varDeltaH[phase] = enthalpies[phase].std() ** 2 - errDeltaH[phase] = varDeltaH[phase] / len(enthalpies[phase]) - try: - DeltaH['diff'] = 2 * DeltaH['complex'] - except: - DeltaH['diff'] = 2 * DeltaH['com'] - varDeltaH['diff'] = 0 - errDeltaH['diff'] = 0 - for phase in enthalpies: - DeltaH['diff'] -= DeltaH[phase] - varDeltaH['diff'] += varDeltaH[phase] - errDeltaH['diff'] += errDeltaH[phase] - - errDeltaH['diff'] = np.sqrt(errDeltaH['diff']) - return DeltaH['diff'], errDeltaH['diff'] - def step(self, action, sim_steps=10): from tqdm import tqdm self.data['actions'].append(action) @@ -166,6 +126,7 @@ def reset(self): self.openmm_simulation = self.config.openmmWrapper.get_obj(self.systemloader) self.openmm_simulation.run(self.samples_per_step, self.sim_steps) self.openmm_simulation.run_amber_mmgbsa() + exit() return self.get_obs() diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index c4d2348..f3ec98b 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -1,7 +1,9 @@ -import copy -import math +import itertools +import itertools +import os +import shutil +import subprocess import sys -from glob import glob from io import StringIO import mdtraj as md @@ -10,15 +12,13 @@ import simtk.openmm as mm from openmmtools import cache from openmmtools import integrators -from openmmtools import multistate from openmmtools.mcmc import WeightedMove, MCMCSampler, LangevinSplittingDynamicsMove, SequenceMove, \ - MCDisplacementMove, MCRotationMove, HMCMove, GHMCMove + MCDisplacementMove, MCRotationMove, GHMCMove from openmmtools.states import ThermodynamicState, SamplerState from simtk import unit from simtk.openmm import app from tqdm import tqdm -import subprocess -import tempfile + from rlmm.utils.config import Config from rlmm.utils.loggers import StateDataReporter, DCDReporter from rlmm.utils.loggers import make_message_writer @@ -44,198 +44,6 @@ def __init__(self, config_dict): self.__dict__.update(config_dict) -class MCMCReplicaOpenMMSimulationWrapper: - class Config(Config): - def __init__(self, args): - self.tempdir = None - self.hybrid = None - self.ligand_pertubation_samples = None - self.displacement_sigma = None - self.verbose = None - self.n_steps = None - self.n_replicas = 4 - self.T_min = 275.0 * unit.kelvin - self.T_max = 370.0 * unit.kelvin - self.parameters = SystemParams(args['params']) - self.systemloader = None - if args is not None: - self.__dict__.update(args) - - def get_obj(self, system_loader, *args, **kwargs): - self.systemloader = system_loader - return MCMCReplicaOpenMMSimulationWrapper(self, *args, **kwargs) - - def __init__(self, config_: Config, old_sampler_state=None): - """ - - :param systemLoader: - :param config: - """ - self.config = config_ - self.logger = make_message_writer(self.config.verbose, self.__class__.__name__) - with self.logger("__init__") as logger: - self.explicit = self.config.systemloader.explicit - if self.config.systemloader.system is None: - system = self.config.systemloader.get_system(self.config.parameters.createSystem) - self.topology = self.config.systemloader.topology - cache.global_context_cache.set_platform(self.config.parameters.platform, - self.config.parameters.platform_config) - cache.global_context_cache.time_to_live = 10 - prot_atoms = None - else: - system = self.config.systemloader.system - self.topology = self.config.systemloader.topology - past_sampler_state_velocities = [old_sampler_state.simulation.sampler_states[i].velocities for i in - range(self.config.n_replicas)] - prot_atoms = md.Topology.from_openmm(self.topology).select("protein") - - temperatures = [self.config.parameters.integrator_params['temperature']] + [ - self.config.T_min + (self.config.T_max - self.config.T_min) * ( - math.exp(float(i) / float((self.config.n_replicas - 1) - 1)) - 1.0) / (math.e - 1.0) for i - in range(self.config.n_replicas - 1)] - logger.log("Running with replica temperatures", temperatures) - self.thermodynamic_states = [ThermodynamicState(system=system, temperature=T, - pressure=1.0 * unit.atmosphere if self.config.systemloader.explicit else None) - for T in temperatures] - - atoms = md.Topology.from_openmm(self.topology).select("resn UNK or resn UNL") - logger.log("ligand atom positions", atoms) - subset_move = MCDisplacementMove(atom_subset=atoms, - displacement_sigma=self.config.displacement_sigma * unit.angstrom) - subset_rot = MCRotationMove(atom_subset=atoms) - ghmc_move = HMCMove(timestep=self.config.parameters.integrator_params['timestep'], - n_steps=self.config.n_steps) - - langevin_move = LangevinSplittingDynamicsMove( - timestep=self.config.parameters.integrator_params['timestep'], - n_steps=self.config.n_steps, - collision_rate=self.config.parameters.integrator_params['collision_rate'], - reassign_velocities=False, - n_restart_attempts=6, - constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) - - if self.config.hybrid: - langevin_move_weighted = WeightedMove([(ghmc_move, 0.5), - (langevin_move, 0.5)]) - sequence_move = SequenceMove([subset_move, subset_rot, langevin_move_weighted]) - else: - sequence_move = SequenceMove([subset_move, subset_rot, langevin_move]) - - self.simulation = multistate.MultiStateSampler(mcmc_moves=sequence_move, number_of_iterations=np.inf) - files = glob(self.config.tempdir + 'multistate_*.nc') - storage_path = self.config.tempdir + 'multistate_{}.nc'.format(len(files)) - self.reporter = multistate.MultiStateReporter(storage_path, checkpoint_interval=1) - self.simulation.create(thermodynamic_states=self.thermodynamic_states, sampler_states=[ - SamplerState(self.config.systemloader.get_positions(), box_vectors=self.config.systemloader.boxvec) for - i in range(self.config.n_replicas)], storage=self.reporter) - - self.simulation.minimize(max_iterations=self.config.parameters.minMaxIters) - - if prot_atoms is not None: - for replica in range(self.config.n_replicas): - velocities = self.simulation.sampler_states[replica].velocities - for prot_atom in prot_atoms: - velocities[prot_atom] = past_sampler_state_velocities[replica][prot_atom] - self.simulation.sampler_states[replica].velocities = velocities - - def run(self, steps): - """ - - :param steps: - """ - self.simulation.run(steps) - - def get_sim_time(self): - return self.config.n_steps * self.config.parameters.integrator_params['timestep'] * self.config.n_replicas - - def get_velocities(self, index=0): - """ - - :return: - """ - return None - - def get_coordinates(self, index=0): - """ - - :return: - """ - if self.explicit: - pos = self.simulation.sampler_states[index].positions - trajectory_positions = np.array(unit.Quantity(pos, pos[0].unit).value_in_unit(unit.angstrom)) - trajectory_positions = trajectory_positions.reshape( - (1, trajectory_positions.shape[0], trajectory_positions.shape[1])) - a, b, c = self.simulation.sampler_states[index].box_vectors - a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) - a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a, b, c) - trajectory_box_lengths = [[a, b, c]] - trajectory_box_angles = [[alpha, beta, gamma]] - - traj = md.Trajectory(trajectory_positions, md.Topology.from_openmm(self.topology), - unitcell_lengths=trajectory_box_lengths, unitcell_angles=trajectory_box_angles) - traj = traj.image_molecules(inplace=False) - coords = traj.xyz.reshape((traj.n_atoms, 3)) - else: - coords = self.simulation.sampler_states[index].positions - return coords - - def get_pdb(self, file_name=None, index=None): - """ - - :return: - """ - if file_name is None: - output = StringIO() - else: - output = open(file_name, 'w') - - app.PDBFile.writeFile(self.topology, - self.get_coordinates() if index is None else self.get_coordinates(index), - file=output) - if file_name is None: - return output.getvalue() - else: - output.close() - return True - - def get_enthalpies(self): - with self.logger("get_enthalpies", enter_message=False) as logger: - if not self.explicit: - return 0, 0, 0 - trajectory_positions = self.simulation.sampler_states[0].positions - - if 'mmgbsa_contexts' not in self.__dict__: - logger.log("building contexts") - self.mmgbsa_contexts = {} - self.mmgbsa_idx = {} - - traj = md.Topology.from_openmm(self.topology) - - seles = ["not (water or resn HOH or resn NA or resn CL)", "protein", "resn UNK or resn UNL"] - seles = zip(["com", "apo", "lig"], seles) - for phase, sele in seles: - idx = traj.select(sele) - self.mmgbsa_idx[phase] = idx - topology = traj.subset(idx).to_openmm() - system = self.config.systemloader.openmm_system_generator.create_system(topology) - logger.log(f"Built {phase} system") - system.setDefaultPeriodicBoxVectors( - *self.config.systemloader.modeller.getTopology().getPeriodicBoxVectors()) - dummyIntegrator = mm.LangevinIntegrator(self.config.parameters.integrator_params['temperature'], - self.config.parameters.integrator_params['collision_rate'], - self.config.parameters.integrator_params['timestep']) - ctx = mm.Context(system, dummyIntegrator, mm.Platform.getPlatformByName('CPU')) - self.mmgbsa_contexts[phase] = ctx - - values = {} - for phase in ['com', 'apo', 'lig']: - self.mmgbsa_contexts[phase].setPositions(trajectory_positions[self.mmgbsa_idx[phase]]) - values[phase] = self.mmgbsa_contexts[phase].getState(getEnergy=True).getPotentialEnergy().value_in_unit( - unit.kilojoule / unit.mole) - - return values['com'], values['apo'], values['lig'] - - class MCMCOpenMMSimulationWrapper: class Config(Config): def __init__(self, args): @@ -564,15 +372,25 @@ def run(self, iters, steps_per_iter): if 'cur_sim_steps' not in self.__dict__: self.cur_sim_steps = 0.0 * unit.picosecond + os.mkdir(f"{self.config.tempdir}env_steps") + os.mkdir(f"{self.config.tempdir}env_steps/{self._id_number}") + + for phase, ext in itertools.product(['apo', 'lig', 'com', 'us_com'], ['prmtop', 'inpcrd']): + if not self.explicit and phase == 'us_com': + continue + shutil.move(f"{self.config.tempdir}{phase}_{self._id_number}.{ext}", + f"{self.config.tempdir}env_steps/{self._id_number}/{phase}_{self._id_number}.{ext}") + pbar = tqdm(range(iters), desc="running {} steps per sample".format(steps_per_iter)) self._trajs = np.zeros((iters, self.system.getNumParticles(), 3)) self._times = np.zeros((iters)) - dcdreporter = DCDReporter('relax.dcd', 1, append=False) + dcdreporter = DCDReporter(f"{self.config.tempdir}env_steps/{self._id_number}/traj.dcd", 1, append=False) for i in pbar: self.sampler.run(steps_per_iter) self.cur_sim_steps += (steps_per_iter * self.get_sim_time()) - _state = cache.global_context_cache.get_context(self.sampler.thermodynamic_state)[0].getState(getPositions=True) - dcdreporter.report(self.topology, _state, (i + 1), 0.5 * unit.femtosecond) + _state = cache.global_context_cache.get_context(self.sampler.thermodynamic_state)[0].getState( + getPositions=True) + dcdreporter.report(self.topology, _state, (i + 1), 0.5 * unit.femtosecond) # log trajectory self._trajs[i] = np.array(self.sampler.sampler_state.positions.value_in_unit(unit.angstrom)).reshape( @@ -581,47 +399,41 @@ def run(self, iters, steps_per_iter): pbar.close() def run_amber_mmgbsa(self): - import shutil, os, itertools from rlmm.environment.systemloader import working_directory - os.mkdir(f"{self.config.tempdir}env_steps") - os.mkdir(f"{self.config.tempdir}env_steps/{self._id_number}") - - for phase, ext in itertools.product(['apo', 'lig', 'com', 'us_com'], ['prmtop', 'inpcrd']): - if not self.explicit and phase == 'us_com': - continue - shutil.move(f"{self.config.tempdir}{phase}_{self._id_number}.{ext}", f"{self.config.tempdir}env_steps/{self._id_number}/{phase}_{self._id_number}.{ext}") - + complex_prmtop = f"com_{self._id_number}.prmtop" + traj = "traj.dcd" with working_directory(f"{self.config.tempdir}env_steps/{self._id_number}"): if self.explicit: - a, b, c, alpha, beta , gamma = self.get_mdtraj_box(boxvec=self.sampler.sampler_state.box_vectors) + with open("cpptraj_input.txt", 'w') as f: + f.write("strip :WAT parmout stripped.prmtop outprefix traj.dcd nobox\n" + + "trajout test2.dcd\n" + + "run\n") + proc = subprocess.run(['cpptraj', '-p', complex_prmtop, '-y', traj, '-i', 'cpptraj_input.txt']) + proc.check_returncode() + complex_prmtop = "stripped.prmtop" + traj = "test2.dcd" + + proc = subprocess.run(['ante-MMPBSA.py', + '-p', complex_prmtop, + '-l', 'lig.prmtop', + '-r', 'apo.prmtop', + '-n', ':UNL']) + proc.check_returncode() + + with open("mmpbsa_input.txt", 'w') as f: + f.write( + '&general\nstartframe=1, endframe=100, interval=20,\nverbose=3, keep_files=1, strip_mask=":WAT:CL:CIO:CS:IB:K:LI:MG:NA:RB:HOH",\n/\n&gb\nigb=5, saltcon=0.150,\n/\n&decomp\nidecomp=3,csv_format=1\n/\n') + + proc = subprocess.run(['MMPBSA.py', '-y', traj, + '-i', 'mmpbsa_input.txt', + '-cp', complex_prmtop, + '-rp', 'apo.prmtop', + '-lp', 'lig.prmtop']) + proc.check_returncode() - traj = md.Trajectory(self._trajs, topology=md.Topology.from_openmm(self.topology), unitcell_angles=[[alpha, beta, gamma]]*self._trajs.shape[0], - unitcell_lengths=[[a, b, c]]*self._trajs.shape[0]) - traj = traj.atom_slice(traj.topology.select("protein or resname UNL")) - traj.image_molecules(inplace=True) - else: - traj = md.Trajectory(self._trajs, topology=md.Topology.from_openmm(self.topology)) - # traj.unitcell_vectors, traj.unitcell_angles, traj.unitcell_lengths = [None] * 3 - traj.save_netcdf("traj.nc") - traj.save_dcd("traj.dcd") - traj.save_pdb("traj.pdb") - - # cpptraj -> remove from everything - - - args = ['MMPBSA.py', - '-i', 'input.txt', - '-lp', 'lig.prmtop', - '-rp', 'apo.prmtop', - '-cp', 'us_com.prmtop', - '-y', 'traj.mdcrd'] - res = subprocess.run(args) exit() - - - def get_sim_time(self): return self.config.n_steps * self.config.parameters.integrator_params['timestep'] @@ -672,58 +484,6 @@ def get_pdb(self, file_name=None): return True - # def setup_component_contexts(self): - # with self.logger("setup_component_contexts", enter_message=True) as logger: - # if not self.explicit: - # return 0, 0, 0 - # trajectory_positions = self.sampler.sampler_state.positions - # - # if 'mmgbsa_contexts' not in self.__dict__: - # logger.log("building contexts") - # self.mmgbsa_contexts = {} - # self.mmgbsa_idx = {} - # - # traj = md.Topology.from_openmm(self.topology) - # - # seles = ["not (water or resn HOH or resn NA or resn CL)", "protein", "resn UNK or resn UNL"] - # seles = zip(["com", "apo", "lig"], seles) - # for phase, sele in seles: - # idx = traj.select(sele) - # self.mmgbsa_idx[phase] = idx - # pos = trajectory_positions[idx] - # topology = traj.subset(idx).to_openmm() - # system = self.config.systemloader.openmm_system_generator.create_system(topology) - # logger.log(f"Built {phase} system") - # system.setDefaultPeriodicBoxVectors( - # *self.config.systemloader.modeller.getTopology().getPeriodicBoxVectors()) - # dummyIntegrator = mm.LangevinIntegrator(self.config.parameters.integrator_params['temperature'], - # self.config.parameters.integrator_params['collision_rate'], - # self.config.parameters.integrator_params['timestep']) - # ctx = mm.Context(system, dummyIntegrator, mm.Platform.getPlatformByName('CPU')) - # self.mmgbsa_contexts[phase] = ctx - # - # def get_mmgbsa(self): - # com, lig, apo = self.get_enthalpies() - # return com - lig - apo - # - # def get_enthalpies(self, groups=None): - # with self.logger("get_enthalpies", enter_message=False) as logger: - # if 'mmgbsa_contexts' not in self.__dict__: - # logger.error("MMGBSA_CONTEXT NOT SET BUT GET_ENTHAPALIES CALLED") - # return 0, 0, 0 - # if not self.explicit: - # return 0, 0, 0 - # trajectory_positions = self.sampler.sampler_state.positions - # - # values = {} - # for phase in ['com', 'apo', 'lig']: - # self.mmgbsa_contexts[phase].setPositions(trajectory_positions[self.mmgbsa_idx[phase]]) - # values[phase] = self.mmgbsa_contexts[phase].getState(getEnergy=True).getPotentialEnergy().value_in_unit( - # unit.kilojoule / unit.mole) - # - # return values['com'], values['apo'], values['lig'] - - class OpenMMSimulationWrapper: class Config(Config): def __init__(self, args): diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index e23eeb3..0f420af 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -2,7 +2,6 @@ import shutil import subprocess import tempfile -from abc import ABC, abstractmethod from contextlib import contextmanager import mdtraj as md @@ -28,37 +27,7 @@ def working_directory(directory): os.chdir(owd) -class AbstractSystemLoader(ABC): - - def __init__(self, config_): - """ - - """ - ABC.__init__(self) - - @abstractmethod - def get_topology(self): - """ - - """ - pass - - @abstractmethod - def get_positions(self): - """ - - """ - pass - - @abstractmethod - def get_system(self, **params): - """ - - """ - pass - - -class PDBLigandSystemBuilder(AbstractSystemLoader): +class PDBLigandSystemBuilder: class Config(Config): __slots__ = ['pdb_file_name', 'ligand_file_name'] @@ -79,7 +48,6 @@ def __init__(self, config_: Config): self.config = config_ self.logger = make_message_writer(self.config.verbose, self.__class__.__name__) with self.logger("__init__") as logger: - super().__init__(config_) self.boxvec = None self.explicit = self.config.explicit self.system = None @@ -112,8 +80,7 @@ def __init__(self, config_: Config): def get_mobile(self): return len(self.pdb.positions) - def __setup_system_ex_warmup_amber(self, oemol: oechem.OEMolBase = None, lig_mol=None, save_params=None, save_prefix=None): - # TODO Austin is this + def __setup_system_ex_warmup_amber(self): curr_path = os.getcwd() with self.logger("__setup_system_ex_warmup_amber") as logger: try: @@ -186,7 +153,8 @@ def __setup_system_ex_warmup_amber(self, oemol: oechem.OEMolBase = None, lig_mol inpcrd = app.AmberInpcrdFile(f'com.inpcrd') for comp in ['us_com', 'com', 'apo', 'lig']: for ext in ['prmtop', 'inpcrd']: - shutil.copy(f'{dirpath}/{comp}.{ext}', f"{self.config.tempdir}com_{self.params_written}.{ext}") + shutil.copy(f'{dirpath}/{comp}.{ext}', + f"{self.config.tempdir}com_{self.params_written}.{ext}") system = prmtop.createSystem(**self.params) topology, positions = prmtop.topology, inpcrd.positions @@ -202,9 +170,7 @@ def __setup_system_ex_warmup_amber(self, oemol: oechem.OEMolBase = None, lig_mol except Exception as e: logger.error("EXCEPTION CAUGHT BAD SPOT", e.output.decode("UTF-8")) - def __setup_system_ex_warmup_mm(self): - import mdtraj as md with self.logger("__setup_system_ex_warmup_mm") as logger: amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml'] small_molecule_forcefield = 'openff-1.1.0' @@ -331,7 +297,8 @@ def __setup_system_ex_amber(self): for comp in ['us_com', 'com', 'apo', 'lig']: for ext in ['prmtop', 'inpcrd']: - shutil.copy(f'{dirpath}/{comp}.{ext}', f"{self.config.tempdir}{comp}_{self.params_written}.{ext}") + shutil.copy(f'{dirpath}/{comp}.{ext}', + f"{self.config.tempdir}{comp}_{self.params_written}.{ext}") self.system = prmtop.createSystem(**self.params) self.boxvec = self.system.getDefaultPeriodicBoxVectors() @@ -347,9 +314,7 @@ def __setup_system_ex_amber(self): except Exception as e: logger.error("EXCEPTION CAUGHT BAD SPOT", e.output.decode("UTF-8")) - def __setup_system_im(self): - # TODO Austin is this with self.logger("__setup_system_im") as logger: try: with tempfile.TemporaryDirectory() as dirpath: @@ -511,7 +476,7 @@ def get_selection_ids(self, select_cmd): return ids def get_selection_solvent(self): - ids = [i - 2 for i in self.get_selection_ids("not polymer and not (resn UNK or resn UNL)")] + ids = [i - 2 for i in self.get_selection_ids("not polymer and not (resn UNL)")] if len(ids) == 0: return [] if not ((min(ids) >= 0) and (max(ids) < len(self.positions))): @@ -519,7 +484,7 @@ def get_selection_solvent(self): return ids def get_selection_ligand(self): - ids = [i for i in self.get_selection_ids("resn UNK or resn UNL")] + ids = [i for i in self.get_selection_ids("resn UNL")] if len(ids) == 0: return [] if not ((min(ids) >= 0) and (max(ids) < len(self.positions))): @@ -539,86 +504,3 @@ def get_topology(self): def get_positions(self): return self.positions - - -class PDBSystemLoader(AbstractSystemLoader): - class Config(Config): - __slots__ = ['pdb_file_name'] - - def __init__(self, config_dict): - self.pdb_file_name = config_dict['pdb_file_name'] - - def get_obj(self): - return PDBSystemLoader(self) - - def __init__(self, config_: Config): - super().__init__(config_) - self.config = config_ - self.pdb = app.PDBFile(self.config.pdb_file_name) - self.forcefield = app.ForceField('amber14-all.xml', 'amber14/tip3pfb.xml') - self.system = None - - # TODO: default just move everything around, but this needs to param on ligand. - def get_mobile(self): - return len(self.pdb.positions) - - def get_system(self, params): - """ - - :param params: - :return: - """ - return self.forcefield.createSystem(topology=self.pdb.topology, **params) - - def get_topology(self): - """ - - :return: - """ - return self.pdb.topology - - def get_positions(self): - """ - - :return: - """ - return self.pdb.positions - - -class AmberSystemLoader(AbstractSystemLoader): - class Config(Config): - def __init__(self, resource_root='rlmm/resources/test_adrp_system/'): - super().__init__() - self.resource_root = resource_root - - def __init__(self, config: Config): - """ - - :param resource_root: - """ - super().__init__() - self.systemloader_config = config - self.prmtop = app.AmberPrmtopFile(self.systemloader_config.resource_root + 'com.prmtop') - self.inpcrd = app.AmberInpcrdFile(self.systemloader_config.resource_root + 'com.inpcrd') - - def get_topology(self): - """ - - :return: - """ - return self.prmtop.topology - - def get_positions(self): - """ - - :return: - """ - return self.inpcrd.positions - - def get_system(self, params): - """ - - :param params: - :return: - """ - return self.prmtop.createSystem(**params) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 990c683..86afaca 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -3,81 +3,15 @@ import numpy as np from openeye import oechem, oedocking -from simtk import unit from sklearn.decomposition import PCA from rlmm.utils.loggers import make_message_writer -class RandomPolicy: - - def __init__(self, env, return_docked_pose=False, num_returns=-1, step_size=3.5): - self.return_docked_pose = return_docked_pose - self.num_returns = num_returns - self.env = env - self.step_size = step_size - - def getscores(self, actions, gsmis, prot, num_returns=10, return_docked_pose=False): - if num_returns <= 0: - num_returns = len(actions) - 1 - print("Action space is ", len(actions)) - idxs = list(np.random.choice(len(actions), min(num_returns, len(actions) - 1), replace=False).flatten()) - - data = [] - for idx in idxs: - try: - new_mol, new_mol2, gs, action = self.env.action.get_aligned_action(actions[idx], gsmis[idx]) - data.append((new_mol, new_mol2, gs, action)) - except: - continue - return data - - def choose_action(self, pdb_string): - with tempfile.TemporaryDirectory() as dirname: - with open("{}/test.pdb".format(dirname), 'w') as f: - f.write(pdb_string) - pdb = oechem.OEMol() - prot = oechem.OEMol() - lig = oechem.OEMol() - wat = oechem.OEGraphMol() - other = oechem.OEGraphMol() - ifs = oechem.oemolistream("{}/test.pdb".format(dirname)) - oechem.OEReadMolecule(ifs, pdb) - ifs.close() - if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): - print("crap") - exit() - - actions, gsmis = self.env.action.get_new_action_set(aligner=lig) - data = self.getscores(actions, gsmis, prot, num_returns=self.num_returns, - return_docked_pose=self.return_docked_pose) - not_worked = True - idxs = list(range(len(data))) - idx = idxs.pop(0) - counter = 0 - while not_worked: - try: - new_mol, new_mol2, gs, action = data[idx] - self.env.systemloader.reload_system(gs, new_mol, "{}/test.pdb".format(dirname)) - self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, - ln=self.env.systemloader, - stepSize=self.step_size * unit.femtoseconds, - prior_sim=self.env.openmm_simulation.simulation) - not_worked = False - except Exception as e: - print(e) - if len(idxs) == 0: - print("mega fail") - exit() - idx = idxs.pop(0) - self.env.action.apply_action(new_mol2, action) - - return new_mol2, action - - class ExpertPolicy: - def __init__(self, env, sort='dscores', return_docked_pose=False, num_returns=-1, orig_pdb=None, useHybrid=False, trackHScores=True): + def __init__(self, env, sort='dscores', return_docked_pose=False, num_returns=-1, orig_pdb=None, useHybrid=False, + trackHScores=True): self.logger = make_message_writer(env.verbose, self.__class__.__name__) with self.logger("__init__") as logger: self.sort = sort @@ -89,7 +23,7 @@ def __init__(self, env, sort='dscores', return_docked_pose=False, num_returns=-1 self.start_dobj = None self.start_receptor = None self.track_hscores = trackHScores - assert( not (not self.track_hscores and self.sort == 'hscores')) + assert (not (not self.track_hscores and self.sort == 'hscores')) self.past_receptors = [] self.past_dockobjs = [] self.past_coordinates = [] diff --git a/rlmm/rl/models.py b/rlmm/rl/models.py deleted file mode 100644 index ae0be91..0000000 --- a/rlmm/rl/models.py +++ /dev/null @@ -1,106 +0,0 @@ -# from __future__ import absolute_import -# from __future__ import division -# from __future__ import print_function -# -# import numpy as np -# -# from ray.rllib.models.modelv2 import ModelV2 -# from ray.rllib.models.tf.recurrent_tf_modelv2 import RecurrentTFModelV2 -# from ray.rllib.utils.annotations import override -# from ray.rllib.utils import try_import_tf -# -# tf = try_import_tf() -# -# -# -# class MyKerasRNN(RecurrentTFModelV2): -# """Example of using the Keras functional API to define a RNN model.""" -# -# def __init__(self, -# obs_space, -# action_space, -# num_outputs, -# model_config, -# name, -# hiddens_size=384, -# cell_size=384, envconf): -# super(MyKerasRNN, self).__init__(obs_space, action_space, num_outputs, -# model_config, name) -# self.cell_size = cell_size -# # Define input layers -# input_layer = tf.keras.layers.Input( -# shape=(None, envconf['output_size'][0], envconf['output_size'][1], envconf['output_size'][2], envconf['output_size'][3]), name="inputs") -# state_in_h = tf.keras.layers.Input(shape=(cell_size,), name="h") -# state_in_c = tf.keras.layers.Input(shape=(cell_size,), name="c") -# seq_in = tf.keras.layers.Input(shape=(), name="seq_in", dtype=tf.int32) -# -# # Preprocess observation with a hidden layer and send to LSTM cell -# h = tf.keras.layers.Reshape([-1] + list(envconf['output_size']))(input_layer) -# -# h = tf.keras.layers.TimeDistributed( -# tf.keras.layers.Conv3D(filters=64, kernel_size=8, padding='valid', name='notconv1'))(h) -# h = tf.keras.layers.LeakyReLU(alpha=0.1)(h) -# h = tf.keras.layers.TimeDistributed(tf.keras.layers.Conv3D(64, 8, padding='valid', name='conv3d_2'))(h) -# h = tf.keras.layers.LeakyReLU(alpha=0.1)(h) -# h = tf.keras.layers.TimeDistributed(tf.keras.layers.MaxPooling3D(pool_size=(2, 2, 2), -# strides=None, -# padding='valid'))(h) -# h = tf.keras.layers.TimeDistributed(tf.keras.layers.Conv3D(filters=64, kernel_size=3, padding='valid', name='notconv12'))(h) -# h = tf.keras.layers.ReLU()(h) -# h = tf.keras.layers.TimeDistributed(tf.keras.layers.Conv3D(32, 3, padding='valid', name='conv3d_22'))(h) -# h = tf.keras.layers.ReLU()(h) -# h = tf.keras.layers.TimeDistributed(tf.keras.layers.Conv3D(32, 3, padding='valid', name='conv3d_22'))(h) -# h = tf.keras.layers.ReLU()(h) -# h = tf.keras.layers.TimeDistributed(tf.keras.layers.MaxPooling3D(pool_size=(2, 2, 2), -# strides=None, -# padding='valid'))(h) -# h = tf.keras.layers.TimeDistributed(tf.keras.layers.Conv3D(32, 2, padding='valid', name='conv3d_22'))(h) -# h = tf.keras.layers.ReLU()(h) -# h = tf.keras.layers.TimeDistributed(tf.keras.layers.Conv3D(24, 2, padding='valid', name='conv3d_22'))(h) -# h = tf.keras.layers.ReLU()(h) -# -# h = tf.keras.layers.Reshape([-1, 3 * 3 * 3 * 24])(h) -# -# state_vec = tf.keras.layers.Input(shape=(None,2), name='state_vec_input') -# h2 = tf.keras.layers.Dense(16, activation=tf.nn.relu, name='st1')(state_vec) -# h = tf.keras.layers.Concatenate()([h, h2]) -# dense1 = tf.keras.layers.Dense( -# hiddens_size, activation=tf.nn.relu, name="dense1")(h) -# lstm_out, state_h, state_c = tf.keras.layers.LSTM( -# cell_size, return_sequences=True, return_state=True, name="lstm")( -# inputs=dense1, -# mask=tf.sequence_mask(seq_in), -# initial_state=[state_in_h, state_in_c]) -# -# # Postprocess LSTM output with another hidden layer and compute values -# logits = tf.keras.layers.Dense( -# self.num_outputs, -# activation=tf.keras.activations.linear, -# name="logits")(lstm_out) -# values = tf.keras.layers.Dense( -# 1, activation=None, name="values")(lstm_out) -# -# # Create the RNN model -# self.rnn_model = tf.keras.Model( -# inputs=[input_layer, seq_in, state_in_h, state_in_c, state_vec], -# outputs=[logits, values, state_h, state_c]) -# self.register_variables(self.rnn_model.variables) -# # self.rnn_model.summary() -# -# @override(RecurrentTFModelV2) -# def forward_rnn(self, inputs, state, seq_lens): -# # print("Forward rnn", inputs.shape, inputs[0].shape, inputs[1].shape) -# model_out, self._value_out, h, c = self.rnn_model([inputs[:,:,:-2], seq_lens] + -# state + [inputs[:,:,-2:]]) -# return model_out, [h, c] -# -# @override(ModelV2) -# def get_initial_state(self): -# return [ -# np.zeros(self.cell_size, np.float32), -# np.zeros(self.cell_size, np.float32), -# ] -# -# @override(ModelV2) -# def value_function(self): -# return tf.reshape(self._value_out, [-1]) From b1c72f0762a3cb0a04ecd37c1a06baaa4c5ceeb4 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 24 May 2020 20:25:05 -0500 Subject: [PATCH 186/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 40 +++++++++++++++++++++++++++++++ 1 file changed, 40 insertions(+) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index f3ec98b..f3ab794 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -398,6 +398,43 @@ def run(self, iters, steps_per_iter): self._times[i] = self.cur_sim_steps.value_in_unit(unit.picosecond) pbar.close() + def decomp_to_csv(self, decomp_filename, csv_filename): + with open(decomp_filename, 'r') as f: + header = '' + while 'Resid 1' not in header: + header = f.readline() + h1 = header.strip().split(',') + h2 = f.readline() + h2 = h2.strip().split(',') + resid = h1[:2] + h1, h2 = list(dict.fromkeys(h1[2:])), list(dict.fromkeys(h2)) + h1.remove('') + h2.remove('') + header = ','.join(resid + list(map(' '.join, list(itertools.product(h1, h2))))) + '\n' + with open(csv_filename, 'w') as csvfile: + csvfile.write(header) + csvfile.writelines(f.readlines()) + + def results_to_csv(self, results_filename, csv_filename): + with open(results_filename, 'r') as f: + header = '' + while 'Differences (Complex - Receptor - Ligand)' not in header: + header = f.readline() + header = f.readline() + header = [h.strip() for h in header.strip().split(' ') if h] + header = ','.join(header) + '\n' + with open(csv_filename, 'w') as csvfile: + csvfile.write(header) + f.readline() + while True: + l = f.readline() + if '---' not in l: + l = [c.strip() for c in l.split(' ') if c] + l = ','.join(l) + '\n' + csvfile.write(l) + if 'TOTAL' in l: + break + def run_amber_mmgbsa(self): from rlmm.environment.systemloader import working_directory @@ -432,8 +469,11 @@ def run_amber_mmgbsa(self): '-lp', 'lig.prmtop']) proc.check_returncode() + self.decomp_to_csv('FINAL_DECOMP_MMPBSA.dat', 'decomp.csv') + self.results_to_csv('FINAL_RESULTS_MMPBSA.dat', 'result.csv') exit() + def get_sim_time(self): return self.config.n_steps * self.config.parameters.integrator_params['timestep'] From 2dce03674a295d08151137fe3583d7ef2e2e4748 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 24 May 2020 21:06:35 -0500 Subject: [PATCH 187/271] updated examplff14SBes --- rlmm/environment/openmmEnv.py | 4 +-- rlmm/environment/openmmWrapper.py | 35 +++++++++++++++------- rlmm/environment/systemloader.py | 32 ++++++++++++-------- rlmm/utils/filecontext.py | 50 +++++++++++++++++++++++++++++++ rlmm/utils/loggers.py | 14 +++++---- 5 files changed, 104 insertions(+), 31 deletions(-) create mode 100644 rlmm/utils/filecontext.py diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index e811d08..035bd6f 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -51,6 +51,7 @@ class OpenMMEnv(gym.Env): class Config(Config): def __init__(self, configs): + self.tempdir = None self.openmmWrapper = None self.actions = None self.obsmethods = None @@ -73,7 +74,7 @@ def __init__(self, config_: Config, ): self.observation_space = self.setup_observation_space() self.out_number = 0 self.verbose = self.config.verbose - os.mkdir(self.config.tempdir + "movie") + os.mkdir(f"{self.config.tempdir()}/movie") self.data = {'mmgbsa': [], 'dscores': [0], 'pscores': [0], @@ -102,7 +103,6 @@ def get_obs(self): return out def step(self, action, sim_steps=10): - from tqdm import tqdm self.data['actions'].append(action) with self.logger("step") as logger: diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index f3ab794..8ea1169 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -5,6 +5,7 @@ import subprocess import sys from io import StringIO +from turtle import pd import mdtraj as md import mdtraj.utils as mdtrajutils @@ -372,19 +373,11 @@ def run(self, iters, steps_per_iter): if 'cur_sim_steps' not in self.__dict__: self.cur_sim_steps = 0.0 * unit.picosecond - os.mkdir(f"{self.config.tempdir}env_steps") - os.mkdir(f"{self.config.tempdir}env_steps/{self._id_number}") - - for phase, ext in itertools.product(['apo', 'lig', 'com', 'us_com'], ['prmtop', 'inpcrd']): - if not self.explicit and phase == 'us_com': - continue - shutil.move(f"{self.config.tempdir}{phase}_{self._id_number}.{ext}", - f"{self.config.tempdir}env_steps/{self._id_number}/{phase}_{self._id_number}.{ext}") pbar = tqdm(range(iters), desc="running {} steps per sample".format(steps_per_iter)) self._trajs = np.zeros((iters, self.system.getNumParticles(), 3)) self._times = np.zeros((iters)) - dcdreporter = DCDReporter(f"{self.config.tempdir}env_steps/{self._id_number}/traj.dcd", 1, append=False) + dcdreporter = DCDReporter(f"{self.config.tempdir()}/traj.dcd", 1, append=False) for i in pbar: self.sampler.run(steps_per_iter) self.cur_sim_steps += (steps_per_iter * self.get_sim_time()) @@ -435,12 +428,32 @@ def results_to_csv(self, results_filename, csv_filename): if 'TOTAL' in l: break + # def decomp_to_pandas(self, decomp_filename, csv_filename=None): + # if csv_filename: + # self.decomp_to_csv(decomp_filename, csv_filename) + # return pd.read_csv(csv_filename) + # else: + # self.decomp_to_csv(decomp_filename, '!tmp_decomp_to_pandas!.csv') + # res = pd.read_csv('!tmp_decomp_to_pandas!.csv') + # os.remove('!tmp_decomp_to_pandas!.csv') + # return res + # + # def results_to_pandas(results_filename, csv_filename=None): + # if csv_filename: + # results_to_csv(results_filename, csv_filename) + # return pd.read_csv(csv_filename) + # else: + # decomp_to_csv(results_filename, '!tmp_results_to_pandas!.csv') + # res = pd.read_csv('!tmp_results_to_pandas!.csv') + # os.remove('!tmp_results_to_pandas!.csv') + # return res + def run_amber_mmgbsa(self): from rlmm.environment.systemloader import working_directory - complex_prmtop = f"com_{self._id_number}.prmtop" + complex_prmtop = f"com.prmtop" traj = "traj.dcd" - with working_directory(f"{self.config.tempdir}env_steps/{self._id_number}"): + with working_directory(self.config.tempdir()): if self.explicit: with open("cpptraj_input.txt", 'w') as f: f.write("strip :WAT parmout stripped.prmtop outprefix traj.dcd nobox\n" + diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 0f420af..4a617ab 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -35,6 +35,7 @@ def update(self, k, v): self.__dict__[k] = v def __init__(self, config_dict): + self.tempdir = None self.method = config_dict['method'] self.pdb_file_name = config_dict['pdb_file_name'] self.ligand_file_name = config_dict['ligand_file_name'] @@ -67,7 +68,7 @@ def __init__(self, config_: Config): fixer.addMissingAtoms() fixer.addMissingHydrogens(7.0) - self.config.pdb_file_name = self.config.tempdir + "inital_fixed.pdb" + self.config.pdb_file_name = f"{self.config.tempdir(main_context=True)}/inital_fixed.pdb" with open(self.config.pdb_file_name, 'w') as f: app.PDBFile.writeFile(fixer.topology, fixer.positions, f) cmd.reinitialize() @@ -75,7 +76,6 @@ def __init__(self, config_: Config): cmd.load(self.config.ligand_file_name, "UNL") cmd.alter("UNL", "resn='UNL'") cmd.save("{}".format(self.config.pdb_file_name)) - # self.config.pdb_file_name = def get_mobile(self): return len(self.pdb.positions) @@ -226,14 +226,19 @@ def __setup_system_ex_mm(self): self.pdb = app.PDBFile(f) return self.system, self.topology, self.positions - def __setup_system_ex_amber(self): + def __setup_system_ex_amber(self, pdbfile : str = None): with self.logger("__setup_system_ex_amber") as logger: try: with tempfile.TemporaryDirectory() as dirpath: - shutil.copy(f'{self.config.tempdir}apo.pdb', f"{dirpath}/apo.pdb") + dirpath = self.config.tempdir() + + #Move inital file over to new system. + shutil.copy(pdbfile, f"{dirpath}/init.pdb") + + # Assign charges and extract new ligand cmd.reinitialize() - cmd.load(f'{dirpath}/apo.pdb') + cmd.load(f'{dirpath}/init.pdb') cmd.remove("polymer") cmd.remove("resn HOH or resn Cl or resn Na") cmd.save(f'{dirpath}/lig.pdb') @@ -250,8 +255,9 @@ def __setup_system_ex_amber(self): oechem.OEWriteMolecule(ofs, oemol) ofs.close() + # remove hydrogens and ligand from PDB cmd.reinitialize() - cmd.load(f'{dirpath}/apo.pdb') + cmd.load(f'{dirpath}/init.pdb') cmd.remove("not polymer") cmd.remove("hydrogens") cmd.save(f'{dirpath}/apo.pdb') @@ -314,11 +320,13 @@ def __setup_system_ex_amber(self): except Exception as e: logger.error("EXCEPTION CAUGHT BAD SPOT", e.output.decode("UTF-8")) - def __setup_system_im(self): + def __setup_system_im(self, pdbin=None): with self.logger("__setup_system_im") as logger: try: with tempfile.TemporaryDirectory() as dirpath: - shutil.copy(f'{self.config.tempdir}apo.pdb', f"{dirpath}/apo.pdb") + if pdbin is None: + pdbin = f'{self.config.tempdir}apo.pdb' + shutil.copy(pdbin, f"{dirpath}/apo.pdb") cmd.reinitialize() cmd.load(f'{dirpath}/apo.pdb') @@ -407,7 +415,7 @@ def get_warmup_system(self, params): else: assert (False) - def get_system(self, params, explict=False, save_parms=True): + def get_system(self, params): """ :param params: @@ -419,9 +427,9 @@ def get_system(self, params, explict=False, save_parms=True): logger.log("Loading inital system", self.config.pdb_file_name) self.pdb = app.PDBFile(self.config.pdb_file_name) self.topology, self.positions = self.pdb.topology, self.pdb.positions - shutil.copy(self.config.pdb_file_name, self.config.tempdir + "apo.pdb") + if self.config.explicit and self.config.method == 'amber': - self.system, self.topology, self.positions = self.__setup_system_ex_amber() + self.system, self.topology, self.positions = self.__setup_system_ex_amber(pdbfile=self.config.pdb_file_name) elif self.config.explicit: self.system, self.topology, self.positions = self.__setup_system_ex_mm() else: @@ -453,7 +461,7 @@ def reload_system(self, ln: str, smis: oechem.OEMol, old_pdb: str, is_oe_already self.positions, self.topology = self.pdb.getPositions(), self.pdb.getTopology() if self.config.explicit and self.config.method == 'amber': - self.system, self.topology, self.positions = self.__setup_system_ex_amber() + self.system, self.topology, self.positions = self.__setup_system_ex_amber(pdbfile=self.config.pdb_file_name) elif self.config.explicit: self.system, self.topology, self.positions = self.__setup_system_ex_mm() else: diff --git a/rlmm/utils/filecontext.py b/rlmm/utils/filecontext.py new file mode 100644 index 0000000..0fbb9f1 --- /dev/null +++ b/rlmm/utils/filecontext.py @@ -0,0 +1,50 @@ +import os + +class FileContext: + def __init__(self, simulation_workers=1, tmpdir=None): + self.n = simulation_workers + assert(self.n > 0 and self.n < 16) + + self.tempdir = tmpdir + if self.tempdir[-1] == '/': + self.tempdir = self.tempdir[:-1] + assert(os.path.isdir(self.tempdir)) + if self.n == 1: + self.tempdirs = [self.tempdir] + else: + assert(False) #not implemented yet + self.mkdirs(self.tempdir) + + self.curstep = 0 + + def mkdirs(self, dirs): + for dir in dirs: + try: + os.makedirs(dir, exist_ok=False) + except OSError as e: + print(e.strerror) + exit() + + def reset_steps(self): + self.curstep = 0 + + def start_step(self, step=None): + if step is None: + self.curstep = self.curstep + 1 + else: + self.curstep = step + for i in range(len(self.tempdirs)): + self.tempdirs[i] = f"{self.tempdir}/{self.curstep}" + self.mkdirs(self.tempdirs) + + def get_folder(self, id=0, main_context=False, step_context=-1): + assert(id >= 0 and id < self.n) + if main_context: + return self.tempdir + elif step_context < 0: + return self.tempdirs[id] + else: + return f"{self.tempdir}/{step_context}" + + def __call__(self, *args, **kwargs): + self.get_folder(*args, **kwargs) \ No newline at end of file diff --git a/rlmm/utils/loggers.py b/rlmm/utils/loggers.py index 74712fd..632388c 100644 --- a/rlmm/utils/loggers.py +++ b/rlmm/utils/loggers.py @@ -1,4 +1,11 @@ import sys +import time +import math +from simtk import unit +from simtk import openmm as mm + +from simtk.openmm.app import DCDFile +from simtk.unit import nanometer def make_message_writer(verbose_, class_name_): class MessageWriter(object): @@ -41,13 +48,8 @@ def __exit__(self, *args, **kwargs): return MessageWriter -import time -import math -from simtk import unit -from simtk import openmm as mm -from simtk.openmm.app import DCDFile -from simtk.unit import nanometer + class DCDReporter(object): """DCDReporter outputs a series of frames from a Simulation to a DCD file. From 52f8d9f0c80243dd51bad048aa94a9e45fb4c048 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 24 May 2020 21:10:26 -0500 Subject: [PATCH 188/271] updated examplff14SBes --- rlmm/utils/filecontext.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/utils/filecontext.py b/rlmm/utils/filecontext.py index 0fbb9f1..660bc76 100644 --- a/rlmm/utils/filecontext.py +++ b/rlmm/utils/filecontext.py @@ -22,7 +22,7 @@ def mkdirs(self, dirs): try: os.makedirs(dir, exist_ok=False) except OSError as e: - print(e.strerror) + print("mkdirs", dir, e.strerror) exit() def reset_steps(self): From 438af525bdd956abc6c80e0f5c25757321c9eb35 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 24 May 2020 21:11:13 -0500 Subject: [PATCH 189/271] updated examplff14SBes --- rlmm/utils/filecontext.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/utils/filecontext.py b/rlmm/utils/filecontext.py index 660bc76..db615a9 100644 --- a/rlmm/utils/filecontext.py +++ b/rlmm/utils/filecontext.py @@ -13,7 +13,7 @@ def __init__(self, simulation_workers=1, tmpdir=None): self.tempdirs = [self.tempdir] else: assert(False) #not implemented yet - self.mkdirs(self.tempdir) + self.mkdirs(self.tempdirs) self.curstep = 0 From 4c5ddcc928a1abedb3d185a5106cad7800ebae05 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 24 May 2020 21:12:21 -0500 Subject: [PATCH 190/271] updated examplff14SBes --- rlmm/environment/openmmEnv.py | 2 ++ rlmm/utils/filecontext.py | 1 - 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index 035bd6f..f414150 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -104,6 +104,7 @@ def get_obs(self): def step(self, action, sim_steps=10): self.data['actions'].append(action) + self.config.tempdir.start_step(1) with self.logger("step") as logger: self.openmm_simulation.run(self.samples_per_step, self.sim_steps) @@ -121,6 +122,7 @@ def reset(self): from tqdm import tqdm with self.logger("reset") as logger: + self.config.tempdir.start_step(0) self.sim_time = 0 * unit.nanosecond self.action.setup(self.config.systemloader.ligand_file_name) self.openmm_simulation = self.config.openmmWrapper.get_obj(self.systemloader) diff --git a/rlmm/utils/filecontext.py b/rlmm/utils/filecontext.py index db615a9..d0f5914 100644 --- a/rlmm/utils/filecontext.py +++ b/rlmm/utils/filecontext.py @@ -23,7 +23,6 @@ def mkdirs(self, dirs): os.makedirs(dir, exist_ok=False) except OSError as e: print("mkdirs", dir, e.strerror) - exit() def reset_steps(self): self.curstep = 0 From 0fa33b147c5321c53995b49697024c17bf212e76 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 24 May 2020 21:13:23 -0500 Subject: [PATCH 191/271] updated examplff14SBes --- rlmm/utils/filecontext.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/utils/filecontext.py b/rlmm/utils/filecontext.py index d0f5914..f0e05c6 100644 --- a/rlmm/utils/filecontext.py +++ b/rlmm/utils/filecontext.py @@ -46,4 +46,4 @@ def get_folder(self, id=0, main_context=False, step_context=-1): return f"{self.tempdir}/{step_context}" def __call__(self, *args, **kwargs): - self.get_folder(*args, **kwargs) \ No newline at end of file + return self.get_folder(*args, **kwargs) \ No newline at end of file From 93adbc7c5d05923d5ad5a44dedd17d2aafe9c947 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 24 May 2020 21:25:13 -0500 Subject: [PATCH 192/271] updated examplff14SBes --- rlmm/environment/systemloader.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 4a617ab..658e0bb 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -85,7 +85,7 @@ def __setup_system_ex_warmup_amber(self): with self.logger("__setup_system_ex_warmup_amber") as logger: try: with tempfile.TemporaryDirectory() as dirpath: - shutil.copy(f'{self.config.tempdir}apo.pdb', f"{dirpath}/apo.pdb") + shutil.copy(f'{self.config.tempdir()}apo.pdb', f"{dirpath}/apo.pdb") cmd.reinitialize() cmd.load(f'{dirpath}/apo.pdb') @@ -154,7 +154,7 @@ def __setup_system_ex_warmup_amber(self): for comp in ['us_com', 'com', 'apo', 'lig']: for ext in ['prmtop', 'inpcrd']: shutil.copy(f'{dirpath}/{comp}.{ext}', - f"{self.config.tempdir}com_{self.params_written}.{ext}") + f"{self.config.tempdir()}com_{self.params_written}.{ext}") system = prmtop.createSystem(**self.params) topology, positions = prmtop.topology, inpcrd.positions @@ -304,7 +304,7 @@ def __setup_system_ex_amber(self, pdbfile : str = None): for comp in ['us_com', 'com', 'apo', 'lig']: for ext in ['prmtop', 'inpcrd']: shutil.copy(f'{dirpath}/{comp}.{ext}', - f"{self.config.tempdir}{comp}_{self.params_written}.{ext}") + f"{self.config.tempdir()}{comp}_{self.params_written}.{ext}") self.system = prmtop.createSystem(**self.params) self.boxvec = self.system.getDefaultPeriodicBoxVectors() @@ -452,9 +452,9 @@ def reload_system(self, ln: str, smis: oechem.OEMol, old_pdb: str, is_oe_already cmd.load("{}/newlig.mol2".format(dirpath), "UNL") cmd.alter("UNL", "resn='UNL'") cmd.alter("UNL", "chain='A'") - self.config.pdb_file_name = self.config.tempdir + "reloaded.pdb" + self.config.pdb_file_name = self.config.tempdir() + "reloaded.pdb" cmd.save(self.config.pdb_file_name) - cmd.save(self.config.tempdir + "apo.pdb") + cmd.save(self.config.tempdir() + "apo.pdb") with open(self.config.pdb_file_name, 'r') as f: self.pdb = app.PDBFile(f) From 78909f6842173013fd2688efc776d9b57c1c563c Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 24 May 2020 21:53:37 -0500 Subject: [PATCH 193/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 8 ++++---- rlmm/environment/systemloader.py | 2 +- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 8ea1169..7d7ad30 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -466,8 +466,8 @@ def run_amber_mmgbsa(self): proc = subprocess.run(['ante-MMPBSA.py', '-p', complex_prmtop, - '-l', 'lig.prmtop', - '-r', 'apo.prmtop', + '-l', 'noslig.prmtop', + '-r', 'nosapo.prmtop', '-n', ':UNL']) proc.check_returncode() @@ -478,8 +478,8 @@ def run_amber_mmgbsa(self): proc = subprocess.run(['MMPBSA.py', '-y', traj, '-i', 'mmpbsa_input.txt', '-cp', complex_prmtop, - '-rp', 'apo.prmtop', - '-lp', 'lig.prmtop']) + '-rp', 'nosapo.prmtop', + '-lp', 'noslig.prmtop']) proc.check_returncode() self.decomp_to_csv('FINAL_DECOMP_MMPBSA.dat', 'decomp.csv') diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 658e0bb..7e2289c 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -304,7 +304,7 @@ def __setup_system_ex_amber(self, pdbfile : str = None): for comp in ['us_com', 'com', 'apo', 'lig']: for ext in ['prmtop', 'inpcrd']: shutil.copy(f'{dirpath}/{comp}.{ext}', - f"{self.config.tempdir()}{comp}_{self.params_written}.{ext}") + f"{self.config.tempdir()}/{comp}_{self.params_written}.{ext}") self.system = prmtop.createSystem(**self.params) self.boxvec = self.system.getDefaultPeriodicBoxVectors() From eb018de955027c54e17f9b92e59ef07074ec5d01 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 24 May 2020 22:28:52 -0500 Subject: [PATCH 194/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 9 +++------ 1 file changed, 3 insertions(+), 6 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 7d7ad30..822ebc8 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -459,8 +459,7 @@ def run_amber_mmgbsa(self): f.write("strip :WAT parmout stripped.prmtop outprefix traj.dcd nobox\n" + "trajout test2.dcd\n" + "run\n") - proc = subprocess.run(['cpptraj', '-p', complex_prmtop, '-y', traj, '-i', 'cpptraj_input.txt']) - proc.check_returncode() + proc = subprocess.run(['cpptraj', '-p', complex_prmtop, '-y', traj, '-i', 'cpptraj_input.txt'], check=True, capture_output=True) complex_prmtop = "stripped.prmtop" traj = "test2.dcd" @@ -468,8 +467,7 @@ def run_amber_mmgbsa(self): '-p', complex_prmtop, '-l', 'noslig.prmtop', '-r', 'nosapo.prmtop', - '-n', ':UNL']) - proc.check_returncode() + '-n', ':UNL'], check=True, capture_output=True) with open("mmpbsa_input.txt", 'w') as f: f.write( @@ -479,8 +477,7 @@ def run_amber_mmgbsa(self): '-i', 'mmpbsa_input.txt', '-cp', complex_prmtop, '-rp', 'nosapo.prmtop', - '-lp', 'noslig.prmtop']) - proc.check_returncode() + '-lp', 'noslig.prmtop'], capture_output=True, check=True) self.decomp_to_csv('FINAL_DECOMP_MMPBSA.dat', 'decomp.csv') self.results_to_csv('FINAL_RESULTS_MMPBSA.dat', 'result.csv') From 744a72fc35104570d734333338351bf7f077c05c Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 24 May 2020 22:47:44 -0500 Subject: [PATCH 195/271] updated examplff14SBes --- rlmm/environment/systemloader.py | 26 +++++++++++++------------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 7e2289c..1708164 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -226,16 +226,15 @@ def __setup_system_ex_mm(self): self.pdb = app.PDBFile(f) return self.system, self.topology, self.positions - def __setup_system_ex_amber(self, pdbfile : str = None): + def __setup_system_ex_amber(self, pdbfile: str = None): with self.logger("__setup_system_ex_amber") as logger: try: with tempfile.TemporaryDirectory() as dirpath: dirpath = self.config.tempdir() - #Move inital file over to new system. + # Move inital file over to new system. shutil.copy(pdbfile, f"{dirpath}/init.pdb") - # Assign charges and extract new ligand cmd.reinitialize() cmd.load(f'{dirpath}/init.pdb') @@ -264,14 +263,13 @@ def __setup_system_ex_amber(self, pdbfile : str = None): with working_directory(dirpath): subprocess.run( - f'antechamber -i lig.pdb -fi pdb -o lig.mol2 -fo mol2 -pf y -an y -a charged.mol2 -fa mol2 -ao crg', - shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) - subprocess.run(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod', shell=True, - stdout=subprocess.DEVNULL, - stderr=subprocess.DEVNULL) + f'antechamber -i lig.pdb -fi pdb -o lig.mol2 -fo mol2 -pf y -an y -a charged.mol2 -fa mol2 -ao crg'.split( + " "), check=True, capture_output=True) + subprocess.run(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod'.split(" "), check=True, + capture_output=True) try: - subprocess.run(f'pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry', shell=True, - stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) + subprocess.run('pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry'.split(" "), check=True, + capture_output=True) except subprocess.CalledProcessError as e: logger.error("Known bug, pdb4amber returns error when there was no error", e.output) pass @@ -293,7 +291,7 @@ def __setup_system_ex_amber(self, pdbfile : str = None): leap.write("saveAmberParm com com.prmtop com.inpcrd\n") leap.write("quit\n") try: - subprocess.check_output(f'tleap -f leap.in', shell=True) + subprocess.run('tleap -f leap.in'.split(" "), check=True, capture_output=True) except subprocess.CalledProcessError as e: logger.error("tleap error", e.output.decode("UTF-8")) exit() @@ -429,7 +427,8 @@ def get_system(self, params): self.topology, self.positions = self.pdb.topology, self.pdb.positions if self.config.explicit and self.config.method == 'amber': - self.system, self.topology, self.positions = self.__setup_system_ex_amber(pdbfile=self.config.pdb_file_name) + self.system, self.topology, self.positions = self.__setup_system_ex_amber( + pdbfile=self.config.pdb_file_name) elif self.config.explicit: self.system, self.topology, self.positions = self.__setup_system_ex_mm() else: @@ -461,7 +460,8 @@ def reload_system(self, ln: str, smis: oechem.OEMol, old_pdb: str, is_oe_already self.positions, self.topology = self.pdb.getPositions(), self.pdb.getTopology() if self.config.explicit and self.config.method == 'amber': - self.system, self.topology, self.positions = self.__setup_system_ex_amber(pdbfile=self.config.pdb_file_name) + self.system, self.topology, self.positions = self.__setup_system_ex_amber( + pdbfile=self.config.pdb_file_name) elif self.config.explicit: self.system, self.topology, self.positions = self.__setup_system_ex_mm() else: From 8e4468f10a56a637afc0af831317d472e2a72c22 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 24 May 2020 22:50:44 -0500 Subject: [PATCH 196/271] updated examplff14SBes --- rlmm/environment/openmmEnv.py | 4 ++-- rlmm/environment/openmmWrapper.py | 1 - 2 files changed, 2 insertions(+), 3 deletions(-) diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index f414150..519a308 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -104,11 +104,12 @@ def get_obs(self): def step(self, action, sim_steps=10): self.data['actions'].append(action) - self.config.tempdir.start_step(1) with self.logger("step") as logger: self.openmm_simulation.run(self.samples_per_step, self.sim_steps) + self.openmm_simulation.run_amber_mmgbsa() + exit() return self.get_obs(), \ 0, \ False, \ @@ -128,7 +129,6 @@ def reset(self): self.openmm_simulation = self.config.openmmWrapper.get_obj(self.systemloader) self.openmm_simulation.run(self.samples_per_step, self.sim_steps) self.openmm_simulation.run_amber_mmgbsa() - exit() return self.get_obs() diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 822ebc8..2049b01 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -481,7 +481,6 @@ def run_amber_mmgbsa(self): self.decomp_to_csv('FINAL_DECOMP_MMPBSA.dat', 'decomp.csv') self.results_to_csv('FINAL_RESULTS_MMPBSA.dat', 'result.csv') - exit() def get_sim_time(self): From bd04357fbcaffe6f605222fc3b9e44d0e0190431 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 24 May 2020 23:18:41 -0500 Subject: [PATCH 197/271] updated examplff14SBes --- rlmm/environment/openmmEnv.py | 3 ++- rlmm/environment/openmmWrapper.py | 26 ++++++++++++++++++-------- 2 files changed, 20 insertions(+), 9 deletions(-) diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index 519a308..787ac7b 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -108,8 +108,8 @@ def step(self, action, sim_steps=10): with self.logger("step") as logger: self.openmm_simulation.run(self.samples_per_step, self.sim_steps) self.openmm_simulation.run_amber_mmgbsa() + self.openmm_simulation.writetraj() - exit() return self.get_obs(), \ 0, \ False, \ @@ -129,6 +129,7 @@ def reset(self): self.openmm_simulation = self.config.openmmWrapper.get_obj(self.systemloader) self.openmm_simulation.run(self.samples_per_step, self.sim_steps) self.openmm_simulation.run_amber_mmgbsa() + self.openmm_simulation.writetraj() return self.get_obs() diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 2049b01..aa6acc5 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -448,6 +448,20 @@ def results_to_csv(self, results_filename, csv_filename): # os.remove('!tmp_results_to_pandas!.csv') # return res + def writetraj(self): + if self.explicit: + a, b, c, alpha, beta, gamma = self.get_mdtraj_box(boxvec=self.sampler.sampler_state.box_vectors) + traj = md.Trajectory(self._trajs, md.Topology.from_openmm(self.topology), + unitcell_lengths=[[a, b, c]] * self._trajs.shape[0], unitcell_angles=[[alpha, beta, gamma]] * self._trajs.shape[0], time=self._times) + traj.image_molecules(inplace=True) + else: + traj = md.Trajectory(self._trajs, md.Topology.from_openmm(self.topology), time=self._times) + + traj.save_pdb(f'{self.config.tempdir()}/mdtraj_traj.pdb') + traj.save_hdf5(f'{self.config.tempdir()}/mdtraj_traj.h5') + traj.save_dcd(f'{self.config.tempdir()}/mdtraj_traj.dcd') + + def run_amber_mmgbsa(self): from rlmm.environment.systemloader import working_directory @@ -496,17 +510,13 @@ def get_coordinates(self): """ if self.explicit: pos = self.sampler.sampler_state.positions - trajectory_positions = np.array(unit.Quantity(pos, pos[0].unit).value_in_unit(unit.angstrom)) + trajectory_positions = np.array(pos.value_in_unit(unit.angstrom)) trajectory_positions = trajectory_positions.reshape( - (1, trajectory_positions.shape[0], trajectory_positions.shape[1])) - a, b, c = self.sampler.sampler_state.box_vectors - a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) - a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a, b, c) - trajectory_box_lengths = [[a, b, c]] - trajectory_box_angles = [[alpha, beta, gamma]] + (1, self.sampler.sampler_state.n_particles, 3)) + a, b, c, alpha, beta, gamma = self.get_mdtraj_box(boxvec=self.sampler.sampler_state.box_vectors) traj = md.Trajectory(trajectory_positions, md.Topology.from_openmm(self.topology), - unitcell_lengths=trajectory_box_lengths, unitcell_angles=trajectory_box_angles) + unitcell_lengths=[[a, b, c]], unitcell_angles=[[alpha, beta, gamma]]) traj = traj.image_molecules(inplace=False) coords = traj.xyz.reshape((traj.n_atoms, 3)) From 5b3f8e3a2fc923cc16c7c4be487e599bd740d790 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 24 May 2020 23:31:06 -0500 Subject: [PATCH 198/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 70 +++++++++++++++---------------- 1 file changed, 33 insertions(+), 37 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index aa6acc5..2bf74d0 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -1,11 +1,8 @@ import itertools import itertools -import os -import shutil import subprocess import sys from io import StringIO -from turtle import pd import mdtraj as md import mdtraj.utils as mdtrajutils @@ -78,7 +75,7 @@ def __init__(self, config_: Config, old_sampler_state=None): with self.logger("__init__") as logger: self.explicit = self.config.systemloader.explicit self.amber = bool(self.config.systemloader.config.method == 'amber') - self._trajs = [] + self._trajs = np.zeros((1, 1)) self._id_number = int(self.config.systemloader.params_written) if self.config.systemloader.system is None: @@ -105,23 +102,6 @@ def __init__(self, config_: Config, old_sampler_state=None): prot_atoms = md.Topology.from_openmm(self.topology).select("protein") positions, velocities = self.config.systemloader.get_positions(), None - thermodynamic_state = ThermodynamicState(system=system, - temperature=self.config.parameters.integrator_params[ - 'temperature'], - pressure=1.0 * unit.atmosphere if self.config.systemloader.explicit else None) - - sampler_state = SamplerState(positions=positions, velocities=velocities, - box_vectors=self.config.systemloader.boxvec) - - atoms = md.Topology.from_openmm(self.topology).select("resn UNK or resn UNL") - logger.log("ligand atom positions", atoms) - subset_move = MCDisplacementMove(atom_subset=atoms, - displacement_sigma=self.config.displacement_sigma * unit.angstrom) - subset_rot = MCRotationMove(atom_subset=atoms) - ghmc_move = GHMCMove(timestep=self.config.parameters.integrator_params['timestep'], - n_steps=self.config.n_steps, - collision_rate=self.config.parameters.integrator_params['collision_rate']) - langevin_move = LangevinSplittingDynamicsMove( timestep=self.config.parameters.integrator_params['timestep'], n_steps=self.config.n_steps, @@ -131,15 +111,29 @@ def __init__(self, config_: Config, old_sampler_state=None): constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) if self.config.hybrid: - langevin_move_weighted = WeightedMove([(ghmc_move, 0.5), - (langevin_move, 0.5)]) - sequence_move = SequenceMove([subset_move, subset_rot, langevin_move_weighted]) + atoms = md.Topology.from_openmm(self.topology).select("resn UNK or resn UNL") + subset_pertub = WeightedMove([(MCRotationMove(atom_subset=atoms), 0.2), + (MCDisplacementMove(atom_subset=atoms, + displacement_sigma=self.config.displacement_sigma * unit.angstrom), + 0.8)]) + + ghmc_move = GHMCMove(timestep=self.config.parameters.integrator_params['timestep'], + n_steps=self.config.n_steps, + collision_rate=self.config.parameters.integrator_params['collision_rate']) + sequence_move = WeightedMove([(SequenceMove([subset_pertub, ghmc_move]), 0.5), + (langevin_move, 0.5)]) else: - sequence_move = SequenceMove([subset_move, subset_rot, langevin_move]) - - self.sampler = MCMCSampler(thermodynamic_state, sampler_state, move=sequence_move) + sequence_move = langevin_move + + self.sampler = MCMCSampler(ThermodynamicState(system=system, + temperature=self.config.parameters.integrator_params[ + 'temperature'], + pressure=1.0 * unit.atmosphere if self.config.systemloader.explicit else None) + , SamplerState(positions=positions, velocities=velocities, + box_vectors=self.config.systemloader.boxvec), move=sequence_move) self.sampler.minimize(max_iterations=self.config.parameters.minMaxIters) + # reassign protein velocities from prior simulation if prot_atoms is not None: velocities = self.sampler.sampler_state.velocities for prot_atom in prot_atoms: @@ -206,7 +200,7 @@ def relax(self, system): return positions, velocities - def get_mdtraj_box(self, boxvec=None, a=None, b=None, c=None): + def get_mdtraj_box(self, boxvec=None, a=None, b=None, c=None, iterset=-1): if boxvec is not None: a, b, c = boxvec elif None in [a, b, c]: @@ -216,7 +210,10 @@ def get_mdtraj_box(self, boxvec=None, a=None, b=None, c=None): a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) a, b, c = np.array(a), np.array(b), np.array(c) a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a, b, c) - return a, b, c, alpha, beta, gamma + if iterset is -1: + return a, b, c, alpha, beta, gamma + else: + return [[a,b,c]] * iterset, [[alpha, beta, gamma]] * iterset def relax_ligand(self, system): ''' @@ -373,7 +370,6 @@ def run(self, iters, steps_per_iter): if 'cur_sim_steps' not in self.__dict__: self.cur_sim_steps = 0.0 * unit.picosecond - pbar = tqdm(range(iters), desc="running {} steps per sample".format(steps_per_iter)) self._trajs = np.zeros((iters, self.system.getNumParticles(), 3)) self._times = np.zeros((iters)) @@ -450,9 +446,10 @@ def results_to_csv(self, results_filename, csv_filename): def writetraj(self): if self.explicit: - a, b, c, alpha, beta, gamma = self.get_mdtraj_box(boxvec=self.sampler.sampler_state.box_vectors) + lengths, angles = self.get_mdtraj_box(boxvec=self.sampler.sampler_state.box_vectors, iterset=self._trajs.shape[0]) traj = md.Trajectory(self._trajs, md.Topology.from_openmm(self.topology), - unitcell_lengths=[[a, b, c]] * self._trajs.shape[0], unitcell_angles=[[alpha, beta, gamma]] * self._trajs.shape[0], time=self._times) + unitcell_lengths=lengths, + unitcell_angles=angles, time=self._times) traj.image_molecules(inplace=True) else: traj = md.Trajectory(self._trajs, md.Topology.from_openmm(self.topology), time=self._times) @@ -461,7 +458,6 @@ def writetraj(self): traj.save_hdf5(f'{self.config.tempdir()}/mdtraj_traj.h5') traj.save_dcd(f'{self.config.tempdir()}/mdtraj_traj.dcd') - def run_amber_mmgbsa(self): from rlmm.environment.systemloader import working_directory @@ -473,7 +469,8 @@ def run_amber_mmgbsa(self): f.write("strip :WAT parmout stripped.prmtop outprefix traj.dcd nobox\n" + "trajout test2.dcd\n" + "run\n") - proc = subprocess.run(['cpptraj', '-p', complex_prmtop, '-y', traj, '-i', 'cpptraj_input.txt'], check=True, capture_output=True) + proc = subprocess.run(['cpptraj', '-p', complex_prmtop, '-y', traj, '-i', 'cpptraj_input.txt'], + check=True, capture_output=True) complex_prmtop = "stripped.prmtop" traj = "test2.dcd" @@ -496,7 +493,6 @@ def run_amber_mmgbsa(self): self.decomp_to_csv('FINAL_DECOMP_MMPBSA.dat', 'decomp.csv') self.results_to_csv('FINAL_RESULTS_MMPBSA.dat', 'result.csv') - def get_sim_time(self): return self.config.n_steps * self.config.parameters.integrator_params['timestep'] @@ -513,10 +509,10 @@ def get_coordinates(self): trajectory_positions = np.array(pos.value_in_unit(unit.angstrom)) trajectory_positions = trajectory_positions.reshape( (1, self.sampler.sampler_state.n_particles, 3)) - a, b, c, alpha, beta, gamma = self.get_mdtraj_box(boxvec=self.sampler.sampler_state.box_vectors) + lengths, angles = self.get_mdtraj_box(boxvec=self.sampler.sampler_state.box_vectors, iterset=1) traj = md.Trajectory(trajectory_positions, md.Topology.from_openmm(self.topology), - unitcell_lengths=[[a, b, c]], unitcell_angles=[[alpha, beta, gamma]]) + unitcell_lengths=lengths, unitcell_angles=angles) traj = traj.image_molecules(inplace=False) coords = traj.xyz.reshape((traj.n_atoms, 3)) From fb15c261e503a53d6589af05db68ac2ef7928e8e Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 24 May 2020 23:47:06 -0500 Subject: [PATCH 199/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 67 ++++++++++++++++--------------- 1 file changed, 34 insertions(+), 33 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 2bf74d0..06cff94 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -20,6 +20,7 @@ from rlmm.utils.config import Config from rlmm.utils.loggers import StateDataReporter, DCDReporter from rlmm.utils.loggers import make_message_writer +from rlmm.environment.systemloader import working_directory class SystemParams(Config): @@ -459,39 +460,39 @@ def writetraj(self): traj.save_dcd(f'{self.config.tempdir()}/mdtraj_traj.dcd') def run_amber_mmgbsa(self): - from rlmm.environment.systemloader import working_directory - - complex_prmtop = f"com.prmtop" - traj = "traj.dcd" - with working_directory(self.config.tempdir()): - if self.explicit: - with open("cpptraj_input.txt", 'w') as f: - f.write("strip :WAT parmout stripped.prmtop outprefix traj.dcd nobox\n" + - "trajout test2.dcd\n" + - "run\n") - proc = subprocess.run(['cpptraj', '-p', complex_prmtop, '-y', traj, '-i', 'cpptraj_input.txt'], - check=True, capture_output=True) - complex_prmtop = "stripped.prmtop" - traj = "test2.dcd" - - proc = subprocess.run(['ante-MMPBSA.py', - '-p', complex_prmtop, - '-l', 'noslig.prmtop', - '-r', 'nosapo.prmtop', - '-n', ':UNL'], check=True, capture_output=True) - - with open("mmpbsa_input.txt", 'w') as f: - f.write( - '&general\nstartframe=1, endframe=100, interval=20,\nverbose=3, keep_files=1, strip_mask=":WAT:CL:CIO:CS:IB:K:LI:MG:NA:RB:HOH",\n/\n&gb\nigb=5, saltcon=0.150,\n/\n&decomp\nidecomp=3,csv_format=1\n/\n') - - proc = subprocess.run(['MMPBSA.py', '-y', traj, - '-i', 'mmpbsa_input.txt', - '-cp', complex_prmtop, - '-rp', 'nosapo.prmtop', - '-lp', 'noslig.prmtop'], capture_output=True, check=True) - - self.decomp_to_csv('FINAL_DECOMP_MMPBSA.dat', 'decomp.csv') - self.results_to_csv('FINAL_RESULTS_MMPBSA.dat', 'result.csv') + with self.logger('run_amber_mmgbsa') as logger: + complex_prmtop = f"com.prmtop" + traj = "traj.dcd" + with working_directory(self.config.tempdir()): + if self.explicit: + with open("cpptraj_input.txt", 'w') as f: + f.write("strip :WAT parmout stripped.prmtop outprefix traj.dcd nobox\n" + + "trajout test2.dcd\n" + + "run\n") + proc = subprocess.run(['cpptraj', '-p', complex_prmtop, '-y', traj, '-i', 'cpptraj_input.txt'], + check=True, capture_output=True) + complex_prmtop = "stripped.prmtop" + traj = "test2.dcd" + + proc = subprocess.run(['ante-MMPBSA.py', + '-p', complex_prmtop, + '-l', 'noslig.prmtop', + '-r', 'nosapo.prmtop', + '-n', ':UNL'], check=True, capture_output=True) + + with open("mmpbsa_input.txt", 'w') as f: + f.write( + '&general\nstartframe=1, endframe=100, interval=20,\nverbose=3, keep_files=1, strip_mask=":WAT:CL:CIO:CS:IB:K:LI:MG:NA:RB:HOH",\n/\n&gb\nigb=5, saltcon=0.150,\n/\n&decomp\nidecomp=3,csv_format=1\n/\n') + + logger.log("Running amber MMPBSA.py, might take awhile...") + proc = subprocess.run(['MMPBSA.py', '-y', traj, + '-i', 'mmpbsa_input.txt', + '-cp', complex_prmtop, + '-rp', 'nosapo.prmtop', + '-lp', 'noslig.prmtop'], capture_output=True, check=True) + + self.decomp_to_csv('FINAL_DECOMP_MMPBSA.dat', 'decomp.csv') + self.results_to_csv('FINAL_RESULTS_MMPBSA.dat', 'result.csv') def get_sim_time(self): return self.config.n_steps * self.config.parameters.integrator_params['timestep'] From 9a80f449f34e217f7af75ba84f8549c44df2074c Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 25 May 2020 00:52:12 -0500 Subject: [PATCH 200/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 53 ++++++++++--------------------- 1 file changed, 17 insertions(+), 36 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 06cff94..bf5d6e0 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -1,5 +1,4 @@ import itertools -import itertools import subprocess import sys from io import StringIO @@ -7,6 +6,7 @@ import mdtraj as md import mdtraj.utils as mdtrajutils import numpy as np +import pandas as pd import simtk.openmm as mm from openmmtools import cache from openmmtools import integrators @@ -17,10 +17,10 @@ from simtk.openmm import app from tqdm import tqdm +from rlmm.environment.systemloader import working_directory from rlmm.utils.config import Config from rlmm.utils.loggers import StateDataReporter, DCDReporter from rlmm.utils.loggers import make_message_writer -from rlmm.environment.systemloader import working_directory class SystemParams(Config): @@ -134,6 +134,11 @@ def __init__(self, config_: Config, old_sampler_state=None): box_vectors=self.config.systemloader.boxvec), move=sequence_move) self.sampler.minimize(max_iterations=self.config.parameters.minMaxIters) + # set velocities from temperature + ctx = cache.global_context_cache.get_context(self.sampler.thermodynamic_state)[0] + ctx.setVelocitiesToTemperature(300 * unit.kelvin) + self.sampler.sampler_state.velocities = ctx.getState(getVelocities=True).getVelocities() + # reassign protein velocities from prior simulation if prot_atoms is not None: velocities = self.sampler.sampler_state.velocities @@ -210,11 +215,11 @@ def get_mdtraj_box(self, boxvec=None, a=None, b=None, c=None, iterset=-1): a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) a, b, c = np.array(a), np.array(b), np.array(c) - a, b, c, alpha, beta, gamma = mdtrajutils.unitcell.box_vectors_to_lengths_and_angles(a, b, c) + a, b, c, alpha, beta, gamma = md.utils.unitcell.box_vectors_to_lengths_and_angles(a, b, c) if iterset is -1: return a, b, c, alpha, beta, gamma else: - return [[a,b,c]] * iterset, [[alpha, beta, gamma]] * iterset + return [[a, b, c]] * iterset, [[alpha, beta, gamma]] * iterset def relax_ligand(self, system): ''' @@ -404,6 +409,7 @@ def decomp_to_csv(self, decomp_filename, csv_filename): with open(csv_filename, 'w') as csvfile: csvfile.write(header) csvfile.writelines(f.readlines()) + return pd.read_csv(csv_filename) def results_to_csv(self, results_filename, csv_filename): with open(results_filename, 'r') as f: @@ -424,30 +430,12 @@ def results_to_csv(self, results_filename, csv_filename): csvfile.write(l) if 'TOTAL' in l: break - - # def decomp_to_pandas(self, decomp_filename, csv_filename=None): - # if csv_filename: - # self.decomp_to_csv(decomp_filename, csv_filename) - # return pd.read_csv(csv_filename) - # else: - # self.decomp_to_csv(decomp_filename, '!tmp_decomp_to_pandas!.csv') - # res = pd.read_csv('!tmp_decomp_to_pandas!.csv') - # os.remove('!tmp_decomp_to_pandas!.csv') - # return res - # - # def results_to_pandas(results_filename, csv_filename=None): - # if csv_filename: - # results_to_csv(results_filename, csv_filename) - # return pd.read_csv(csv_filename) - # else: - # decomp_to_csv(results_filename, '!tmp_results_to_pandas!.csv') - # res = pd.read_csv('!tmp_results_to_pandas!.csv') - # os.remove('!tmp_results_to_pandas!.csv') - # return res + return pd.read_csv(csv_filename) def writetraj(self): if self.explicit: - lengths, angles = self.get_mdtraj_box(boxvec=self.sampler.sampler_state.box_vectors, iterset=self._trajs.shape[0]) + lengths, angles = self.get_mdtraj_box(boxvec=self.sampler.sampler_state.box_vectors, + iterset=self._trajs.shape[0]) traj = md.Trajectory(self._trajs, md.Topology.from_openmm(self.topology), unitcell_lengths=lengths, unitcell_angles=angles, time=self._times) @@ -482,7 +470,7 @@ def run_amber_mmgbsa(self): with open("mmpbsa_input.txt", 'w') as f: f.write( - '&general\nstartframe=1, endframe=100, interval=20,\nverbose=3, keep_files=1, strip_mask=":WAT:CL:CIO:CS:IB:K:LI:MG:NA:RB:HOH",\n/\n&gb\nigb=5, saltcon=0.150,\n/\n&decomp\nidecomp=3,csv_format=1\n/\n') + '&general\nstartframe=1, endframe=100, interval=20,\nverbose=3, keep_files=1, strip_mask=":WAT:CL:CIO:CS:IB:K:LI:MG:NA:RB:HOH",\n/\n&gb\nigb=5, saltcon=0.150,\n/\n&decomp\nidecomp=4,csv_format=1\n/\n') logger.log("Running amber MMPBSA.py, might take awhile...") proc = subprocess.run(['MMPBSA.py', '-y', traj, @@ -491,8 +479,9 @@ def run_amber_mmgbsa(self): '-rp', 'nosapo.prmtop', '-lp', 'noslig.prmtop'], capture_output=True, check=True) - self.decomp_to_csv('FINAL_DECOMP_MMPBSA.dat', 'decomp.csv') - self.results_to_csv('FINAL_RESULTS_MMPBSA.dat', 'result.csv') + decomp = self.decomp_to_csv('FINAL_DECOMP_MMPBSA.dat', 'decomp.csv') + results = self.results_to_csv('FINAL_RESULTS_MMPBSA.dat', 'result.csv') + logger.log(results.iloc[-1]) def get_sim_time(self): return self.config.n_steps * self.config.parameters.integrator_params['timestep'] @@ -501,10 +490,6 @@ def get_velocities(self): return self.sampler.sampler_state.velocities def get_coordinates(self): - """ - - :return: - """ if self.explicit: pos = self.sampler.sampler_state.positions trajectory_positions = np.array(pos.value_in_unit(unit.angstrom)) @@ -522,10 +507,6 @@ def get_coordinates(self): return coords def get_pdb(self, file_name=None): - """ - - :return: - """ if file_name is None: output = StringIO() else: From 60533ca8e1f39479257c4a43dc46f6b678483d55 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 25 May 2020 06:00:32 -0500 Subject: [PATCH 201/271] updated examplff14SBes --- expiriments/jak2/jak2_example.py | 86 +++++++++++++++++++++++++ expiriments/jak2/jak2_example_cuda.yaml | 84 ++++++++++++++++++++++++ rlmm/environment/openmmWrapper.py | 13 ++-- rlmm/environment/systemloader.py | 4 +- 4 files changed, 180 insertions(+), 7 deletions(-) create mode 100644 expiriments/jak2/jak2_example.py create mode 100644 expiriments/jak2/jak2_example_cuda.yaml diff --git a/expiriments/jak2/jak2_example.py b/expiriments/jak2/jak2_example.py new file mode 100644 index 0000000..25c1b0b --- /dev/null +++ b/expiriments/jak2/jak2_example.py @@ -0,0 +1,86 @@ +import os +import pickle +import shutil +from datetime import datetime + +from rlmm.environment.openmmEnv import OpenMMEnv +from rlmm.rl.Expert import ExpertPolicy +from rlmm.utils.config import Config +from rlmm.utils.filecontext import FileContext + + +def setup_temp_files(config): + try: + os.mkdir(config.configs['tempdir']) + except FileExistsError: + pass + if config.configs['tempdir'][-1] == '/': + config.configs['tempdir'] = config.configs['tempdir'][:-1] + if not config.configs['overwrite_static']: + config.configs['tempdir'] = config.configs['tempdir'] + "/{}".format( + datetime.now().strftime("rlmm_%d_%m_%YT%H%M%S")) + try: + os.mkdir(config.configs['tempdir']) + except FileExistsError: + print("Somehow the directory already exists... exiting") + exit() + else: + try: + shutil.rmtree(config.configs['tempdir']) + os.mkdir(config.configs['tempdir']) + except FileExistsError: + print("Somehow the directory already exists... exiting") + exit() + + config.configs['tempdir'] = FileContext(simulation_workers=1, tmpdir=config.configs['tempdir']) + + for k, v in config.configs.items(): + if k in ['actions', 'systemloader', 'openmmWrapper', 'obsmethods']: + for k_, v_ in config.configs.items(): + if k_ != k: + v.update(k_, v_) + + + +def test_load_test_system(): + import logging + import warnings + import shutil + from openeye import oechem + import argparse + + parser = argparse.ArgumentParser() + parser.add_argument('-c', type=str, default='expiriments/jak2/jak2_example_cuda.yaml') + args = parser.parse_args() + conf_file = args.c + + oechem.OEThrow.SetLevel(oechem.OEErrorLevel_Warning) + logger = logging.getLogger(__name__) + logger.setLevel(logging.DEBUG) + logging.getLogger('openforcefield').setLevel(logging.CRITICAL) + warnings.filterwarnings("ignore") + + config = Config.load_yaml(conf_file) + setup_temp_files(config) + shutil.copy(conf_file, f"{config.configs['tempdir']()}/config.yaml") + + env = OpenMMEnv(OpenMMEnv.Config(config.configs)) + policy = ExpertPolicy(env, num_returns=20, sort='iscores', trackHScores=False, orig_pdb=config.configs['systemloader'].pdb_file_name) + + obs = env.reset() + energies = [] + for i in range(100): + ### MASTER RANK + env.config.tempdir.start_step(i+1) + choice = policy.choose_action(obs) + print("Action taken: ", choice[1]) + + ## SLAVES RANK + obs, reward, done, data = env.step(choice) +# energies.append(data['energies']) +# with open(config.configs['tempdir'] + "rundata.pkl", 'wb') as f: +# pickle.dump(env.data, f) + + +if __name__ == '__main__': + test_load_test_system() \ No newline at end of file diff --git a/expiriments/jak2/jak2_example_cuda.yaml b/expiriments/jak2/jak2_example_cuda.yaml new file mode 100644 index 0000000..4061b02 --- /dev/null +++ b/expiriments/jak2/jak2_example_cuda.yaml @@ -0,0 +1,84 @@ +env: + sim_steps: 1 # one sim step will be 2ps, number of simulations steps to take at a time + samples_per_step: 75 #so every ligand is simulated for 512ps number of sim_steps to take, should be at least 128 to correctly sample mmgbsa scores + movie_frames: 75 # number of snapshots to save per env step, ideally divides samples per step + verbose: True + tempdir: 'expiriments/jak2/jak2_example' + overwrite_static: False + equilibrate: False + +systemloader: + - module: PDBLigandSystemBuilder + - pdb_file_name: 'rlmm/resources/jak2/receptor.pdb' + - ligand_file_name: 'rlmm/resources/jak2/crystal_ligand.mol2' + - explicit: True + - method: amber + +actions: + - module : MoleculePiecewiseGrow + - atoms : ['C', 'O', "N", 'F', 'S', 'H', 'Br', 'Cl'] + - allow_removal : True + - allowed_ring_sizes : [3,4,5,6,7,8] + - allow_no_modification : False + - allow_bonds_between_rings : False + + +obsmethods: + - module : PDBFile + +openmmWrapper: + - module : MCMCOpenMMSimulationWrapper + - n_steps : 500 + - hybrid : True + - displacement_sigma : 0.75 + - ligand_pertubation_samples : 1 + - params : + { + 'minMaxIters' : 0, + 'createSystem' : { + 'rigidWater' : True, + 'removeCMMotion' : False, + 'ewaldErrorTolerance' : 0.0005, + 'nonbondedMethod': app.PME, + 'nonbondedCutoff': 1.5 * unit.nanometer, + 'constraints': app.HBonds + }, + 'integrator': mm.LangevinIntegrator, + 'integrator_params': { + 'temperature': 310.15 * unit.kelvin, + 'collision_rate': 1.0 / unit.picoseconds, + 'timestep': 2.0 * unit.femtoseconds + }, + 'integrator_setConstraintTolerance': 0.00001, + 'platform_config' : + { + 'UseCpuPme' : 'false', + 'Precision' : 'mixed', + }, + 'platform': mm.Platform.getPlatformByName('CUDA') + } + - warmupparams : + { + 'minMaxIters' : 0, + 'createSystem' : { + 'nonbondedMethod': app.PME, + 'ewaldErrorTolerance' : 0.0005, + 'rigidWater' : True, + 'removeCMMotion' : False, + 'nonbondedCutoff': 1.0 * unit.nanometer, + 'constraints': app.HAngles, + }, + 'integrator': mm.LangevinIntegrator, + 'integrator_params': { + 'temperature': 310.15 * unit.kelvin, + 'collision_rate': 1.0 / unit.picoseconds, + 'timestep': 2.0 * unit.femtoseconds + }, + 'integrator_setConstraintTolerance': 0.00001, + 'platform_config' : + { + 'UseCpuPme' : 'false', + 'Precision' : 'single', + }, + 'platform': mm.Platform.getPlatformByName('CUDA') + } diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index bf5d6e0..df42877 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -462,11 +462,14 @@ def run_amber_mmgbsa(self): complex_prmtop = "stripped.prmtop" traj = "test2.dcd" - proc = subprocess.run(['ante-MMPBSA.py', - '-p', complex_prmtop, - '-l', 'noslig.prmtop', - '-r', 'nosapo.prmtop', - '-n', ':UNL'], check=True, capture_output=True) + try: + proc = subprocess.run(['ante-MMPBSA.py', + '-p', complex_prmtop, + '-l', 'noslig.prmtop', + '-r', 'nosapo.prmtop', + '-n', ':UNL'], check=True, capture_output=True) + except subprocess.CalledProcessError as e: + logger.error(e, e.stderr.decode("UTF-8"), e.stdout.decode("UTF-8")) with open("mmpbsa_input.txt", 'w') as f: f.write( diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 1708164..71da1c6 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -271,7 +271,7 @@ def __setup_system_ex_amber(self, pdbfile: str = None): subprocess.run('pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry'.split(" "), check=True, capture_output=True) except subprocess.CalledProcessError as e: - logger.error("Known bug, pdb4amber returns error when there was no error", e.output) + logger.error("Known bug, pdb4amber returns error when there was no error", e.stdout, e.stderr) pass # Wrap tleap @@ -316,7 +316,7 @@ def __setup_system_ex_amber(self, pdbfile: str = None): return self.system, self.topology, self.positions except Exception as e: - logger.error("EXCEPTION CAUGHT BAD SPOT", e.output.decode("UTF-8")) + logger.error("EXCEPTION CAUGHT BAD SPOT", e) def __setup_system_im(self, pdbin=None): with self.logger("__setup_system_im") as logger: From 769ffbf5606531e46df4c98ebd267cd5aa7f2fe8 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 25 May 2020 06:34:22 -0500 Subject: [PATCH 202/271] updated examplff14SBes --- rlmm/environment/systemloader.py | 10 ++++------ 1 file changed, 4 insertions(+), 6 deletions(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 71da1c6..0e8448f 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -264,12 +264,10 @@ def __setup_system_ex_amber(self, pdbfile: str = None): with working_directory(dirpath): subprocess.run( f'antechamber -i lig.pdb -fi pdb -o lig.mol2 -fo mol2 -pf y -an y -a charged.mol2 -fa mol2 -ao crg'.split( - " "), check=True, capture_output=True) - subprocess.run(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod'.split(" "), check=True, - capture_output=True) + " "), check=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) + subprocess.run(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod'.split(" "), check=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) try: - subprocess.run('pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry'.split(" "), check=True, - capture_output=True) + subprocess.run('pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry'.split(" "), check=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) except subprocess.CalledProcessError as e: logger.error("Known bug, pdb4amber returns error when there was no error", e.stdout, e.stderr) pass @@ -291,7 +289,7 @@ def __setup_system_ex_amber(self, pdbfile: str = None): leap.write("saveAmberParm com com.prmtop com.inpcrd\n") leap.write("quit\n") try: - subprocess.run('tleap -f leap.in'.split(" "), check=True, capture_output=True) + subprocess.run('tleap -f leap.in'.split(" "), check=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) except subprocess.CalledProcessError as e: logger.error("tleap error", e.output.decode("UTF-8")) exit() From d1025bf12e09b9e1dfff4fbf887d925c586026cb Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 25 May 2020 06:39:07 -0500 Subject: [PATCH 203/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index df42877..0eeec91 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -473,7 +473,7 @@ def run_amber_mmgbsa(self): with open("mmpbsa_input.txt", 'w') as f: f.write( - '&general\nstartframe=1, endframe=100, interval=20,\nverbose=3, keep_files=1, strip_mask=":WAT:CL:CIO:CS:IB:K:LI:MG:NA:RB:HOH",\n/\n&gb\nigb=5, saltcon=0.150,\n/\n&decomp\nidecomp=4,csv_format=1\n/\n') + '&general\ninterval=5,\nverbose=3, keep_files=1, strip_mask=":WAT:CL:CIO:CS:IB:K:LI:MG:NA:RB:HOH",\n/\n&gb\nigb=5, saltcon=0.1000,\n/\n&decomp\nidecomp=3,csv_format=1\n/\n') logger.log("Running amber MMPBSA.py, might take awhile...") proc = subprocess.run(['MMPBSA.py', '-y', traj, From 7097d36bc4935ebfbf2001347096ae37e1e30846 Mon Sep 17 00:00:00 2001 From: Austin Date: Mon, 25 May 2020 06:43:22 -0500 Subject: [PATCH 204/271] updated --- expiriments/jak2/jak2_example.py | 18 +++++++++--------- expiriments/jak2/jak2_example_cuda.yaml | 25 ++++++++++++++++--------- 2 files changed, 25 insertions(+), 18 deletions(-) diff --git a/expiriments/jak2/jak2_example.py b/expiriments/jak2/jak2_example.py index 25c1b0b..c7caa25 100644 --- a/expiriments/jak2/jak2_example.py +++ b/expiriments/jak2/jak2_example.py @@ -47,25 +47,25 @@ def test_load_test_system(): import warnings import shutil from openeye import oechem - import argparse - - parser = argparse.ArgumentParser() - parser.add_argument('-c', type=str, default='expiriments/jak2/jak2_example_cuda.yaml') - args = parser.parse_args() - conf_file = args.c - oechem.OEThrow.SetLevel(oechem.OEErrorLevel_Warning) logger = logging.getLogger(__name__) logger.setLevel(logging.DEBUG) logging.getLogger('openforcefield').setLevel(logging.CRITICAL) warnings.filterwarnings("ignore") + + import argparse + + parser = argparse.ArgumentParser() + parser.add_argument('-c', type=str, default='expiriments/jak2/jak2_example_cuda.yaml') + args = parser.parse_args() + conf_file = args.c config = Config.load_yaml(conf_file) setup_temp_files(config) shutil.copy(conf_file, f"{config.configs['tempdir']()}/config.yaml") env = OpenMMEnv(OpenMMEnv.Config(config.configs)) - policy = ExpertPolicy(env, num_returns=20, sort='iscores', trackHScores=False, orig_pdb=config.configs['systemloader'].pdb_file_name) + policy = ExpertPolicy(env, num_returns=20, sort='dscores', trackHScores=False, orig_pdb=config.configs['systemloader'].pdb_file_name) obs = env.reset() energies = [] @@ -83,4 +83,4 @@ def test_load_test_system(): if __name__ == '__main__': - test_load_test_system() \ No newline at end of file + test_load_test_system() diff --git a/expiriments/jak2/jak2_example_cuda.yaml b/expiriments/jak2/jak2_example_cuda.yaml index 4061b02..5624352 100644 --- a/expiriments/jak2/jak2_example_cuda.yaml +++ b/expiriments/jak2/jak2_example_cuda.yaml @@ -3,16 +3,21 @@ env: samples_per_step: 75 #so every ligand is simulated for 512ps number of sim_steps to take, should be at least 128 to correctly sample mmgbsa scores movie_frames: 75 # number of snapshots to save per env step, ideally divides samples per step verbose: True - tempdir: 'expiriments/jak2/jak2_example' - overwrite_static: False - equilibrate: False + tempdir : 'runs_ex_moleculegrow/' + overwrite_static : False + equilibrate : False systemloader: - - module: PDBLigandSystemBuilder - - pdb_file_name: 'rlmm/resources/jak2/receptor.pdb' - - ligand_file_name: 'rlmm/resources/jak2/crystal_ligand.mol2' - - explicit: True - - method: amber + - module : PDBLigandSystemBuilder + - pdb_file_name : 'rlmm/resources/jak2/receptor.pdb' + - ligand_file_name : 'rlmm/resources/jak2/crystal_ligand.mol2' + - explicit : True + - method : amber +# +#actions: +# - module : FastRocsActionSpace +# - host : "kontrol:8080" +# - space_size : 50 actions: - module : MoleculePiecewiseGrow @@ -28,7 +33,7 @@ obsmethods: openmmWrapper: - module : MCMCOpenMMSimulationWrapper - - n_steps : 500 + - n_steps : 5000 - hybrid : True - displacement_sigma : 0.75 - ligand_pertubation_samples : 1 @@ -38,6 +43,7 @@ openmmWrapper: 'createSystem' : { 'rigidWater' : True, 'removeCMMotion' : False, +# 'implicitSolvent': app.GBn2, 'ewaldErrorTolerance' : 0.0005, 'nonbondedMethod': app.PME, 'nonbondedCutoff': 1.5 * unit.nanometer, @@ -82,3 +88,4 @@ openmmWrapper: }, 'platform': mm.Platform.getPlatformByName('CUDA') } + From 9e200ea7f88009d1029f41f48f4104973b38fa46 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 25 May 2020 07:31:56 -0500 Subject: [PATCH 205/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 9 ++++++--- rlmm/environment/systemloader.py | 10 ++++++---- 2 files changed, 12 insertions(+), 7 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 0eeec91..a34e3f1 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -447,7 +447,7 @@ def writetraj(self): traj.save_hdf5(f'{self.config.tempdir()}/mdtraj_traj.h5') traj.save_dcd(f'{self.config.tempdir()}/mdtraj_traj.dcd') - def run_amber_mmgbsa(self): + def run_amber_mmgbsa(self,run_decomp=False): with self.logger('run_amber_mmgbsa') as logger: complex_prmtop = f"com.prmtop" traj = "traj.dcd" @@ -473,7 +473,10 @@ def run_amber_mmgbsa(self): with open("mmpbsa_input.txt", 'w') as f: f.write( - '&general\ninterval=5,\nverbose=3, keep_files=1, strip_mask=":WAT:CL:CIO:CS:IB:K:LI:MG:NA:RB:HOH",\n/\n&gb\nigb=5, saltcon=0.1000,\n/\n&decomp\nidecomp=3,csv_format=1\n/\n') + '&general\ninterval=5,\nverbose=3, keep_files=1, strip_mask=":WAT:CL:CIO:CS:IB:K:LI:MG:NA:RB:HOH",\n/\n&gb\nigb=5, saltcon=0.1000,\n/\n' + ) + if run_decomp: + f.write('&decomp\nidecomp=1,csv_format=1\n/\n') logger.log("Running amber MMPBSA.py, might take awhile...") proc = subprocess.run(['MMPBSA.py', '-y', traj, @@ -482,7 +485,7 @@ def run_amber_mmgbsa(self): '-rp', 'nosapo.prmtop', '-lp', 'noslig.prmtop'], capture_output=True, check=True) - decomp = self.decomp_to_csv('FINAL_DECOMP_MMPBSA.dat', 'decomp.csv') + # decomp = self.decomp_to_csv('FINAL_DECOMP_MMPBSA.dat', 'decomp.csv') results = self.results_to_csv('FINAL_RESULTS_MMPBSA.dat', 'result.csv') logger.log(results.iloc[-1]) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 0e8448f..71da1c6 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -264,10 +264,12 @@ def __setup_system_ex_amber(self, pdbfile: str = None): with working_directory(dirpath): subprocess.run( f'antechamber -i lig.pdb -fi pdb -o lig.mol2 -fo mol2 -pf y -an y -a charged.mol2 -fa mol2 -ao crg'.split( - " "), check=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) - subprocess.run(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod'.split(" "), check=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) + " "), check=True, capture_output=True) + subprocess.run(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod'.split(" "), check=True, + capture_output=True) try: - subprocess.run('pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry'.split(" "), check=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) + subprocess.run('pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry'.split(" "), check=True, + capture_output=True) except subprocess.CalledProcessError as e: logger.error("Known bug, pdb4amber returns error when there was no error", e.stdout, e.stderr) pass @@ -289,7 +291,7 @@ def __setup_system_ex_amber(self, pdbfile: str = None): leap.write("saveAmberParm com com.prmtop com.inpcrd\n") leap.write("quit\n") try: - subprocess.run('tleap -f leap.in'.split(" "), check=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) + subprocess.run('tleap -f leap.in'.split(" "), check=True, capture_output=True) except subprocess.CalledProcessError as e: logger.error("tleap error", e.output.decode("UTF-8")) exit() From 5907755ab0b86cf5a5304d105b257dfd5ac01dae Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 25 May 2020 09:10:32 -0500 Subject: [PATCH 206/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 8 ++- rlmm/rl/Expert.py | 89 +++++++++++++++++++++++++++++++ 2 files changed, 96 insertions(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index a34e3f1..8264f61 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -479,12 +479,18 @@ def run_amber_mmgbsa(self,run_decomp=False): f.write('&decomp\nidecomp=1,csv_format=1\n/\n') logger.log("Running amber MMPBSA.py, might take awhile...") + # process = subprocess.Popen(['MMPBSA.py', '-y', traj, + # '-i', 'mmpbsa_input.txt', + # '-cp', complex_prmtop, + # '-rp', 'nosapo.prmtop', + # '-lp', 'noslig.prmtop'], stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) + # proc = subprocess.run(['MMPBSA.py', '-y', traj, '-i', 'mmpbsa_input.txt', '-cp', complex_prmtop, '-rp', 'nosapo.prmtop', '-lp', 'noslig.prmtop'], capture_output=True, check=True) - + # # decomp = self.decomp_to_csv('FINAL_DECOMP_MMPBSA.dat', 'decomp.csv') results = self.results_to_csv('FINAL_RESULTS_MMPBSA.dat', 'result.csv') logger.log(results.iloc[-1]) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 86afaca..38e7169 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -7,6 +7,95 @@ from rlmm.utils.loggers import make_message_writer +class RandomPolicy: + + def __init__(self, env, sort='dscores', return_docked_pose=False, num_returns=-1, orig_pdb=None, useHybrid=False, + trackHScores=True): + self.logger = make_message_writer(env.verbose, self.__class__.__name__) + with self.logger("__init__") as logger: + self.sort = sort + self.return_docked_pose = return_docked_pose + self.num_returns = num_returns + self.env = env + + + def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pose=False): + with self.logger("getscores") as logger: + if num_returns <= 0: + num_returns = len(actions) - 1 + logger.log("Action space is ", len(actions)) + idxs = list(np.random.choice(len(actions), min(num_returns, len(actions) - 1), replace=False).flatten()) + + + + + + data = [] + for idx in idxs: + try: + res = self.env.action.get_aligned_action(actions[idx], gsmis[idx]) + if res is None: + logger.error("Alignment failed and returned none for ", gsmis[idx]) + continue + new_mol, new_mol2, gs, action = res + + data.append((new_mol, new_mol2, gs, action)) + except Exception as p: + logger.error(p) + traceback.print_tb(p.__traceback__) + + continue + + + + return data + + def choose_action(self, pdb_string): + with self.logger("choose_action") as logger: + with tempfile.TemporaryDirectory() as dirname: + with open("{}/test.pdb".format(dirname), 'w') as f: + f.write(pdb_string) + pdb = oechem.OEMol() + prot = oechem.OEMol() + lig = oechem.OEMol() + wat = oechem.OEGraphMol() + other = oechem.OEGraphMol() + ifs = oechem.oemolistream() + ifs.SetFlavor(oechem.OEFormat_PDB, + oechem.OEIFlavor_PDB_Default | oechem.OEIFlavor_PDB_DATA | oechem.OEIFlavor_PDB_ALTLOC) # noqa + if not ifs.open("{}/test.pdb".format(dirname)): + logger.log("crap") + oechem.OEReadMolecule(ifs, pdb) + ifs.close() + if not oechem.OESplitMolComplex(lig, prot, wat, other, pdb): + logger.failure("could not split complex. exiting", exit_all=True) + else: + logger.log("atom sizes for incoming step", len(list(lig.GetAtoms())), len(list(prot.GetAtoms())), + len(list(wat.GetAtoms())), len(list(other.GetAtoms()))) + original_smiles, oeclean_smiles = self.env.action.get_new_action_set(aligner=lig) + data = self.getscores(original_smiles, oeclean_smiles, prot, lig, num_returns=self.num_returns, + return_docked_pose=self.return_docked_pose) + not_worked = True + idxs = list(range(len(data))) + idx = idxs.pop(0) + while not_worked: + try: + new_mol, new_mol2, gs, action = data[idx] + + self.env.systemloader.reload_system(gs, new_mol, "{}/test.pdb".format(dirname)) + self.env.openmm_simulation = self.env.config.openmmWrapper.get_obj(self.env.systemloader, + self.env.openmm_simulation) + not_worked = False + except Exception as e: + logger.error("Could not buid system for smiles", gs, "with exception", e) + traceback.print_tb(e.__traceback__) + + if len(idxs) == 0: + logger.failure("No system could build", exit_all=True) + idx = idxs.pop(0) + self.env.action.apply_action(new_mol2, action) + + return new_mol2, action class ExpertPolicy: From 549fda78030fc955000dc53abd685ac9e95d9652 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 25 May 2020 09:27:28 -0500 Subject: [PATCH 207/271] updated examplff14SBes --- rlmm/environment/systemloader.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 71da1c6..11776da 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -440,7 +440,7 @@ def reload_system(self, ln: str, smis: oechem.OEMol, old_pdb: str, is_oe_already with self.logger("reload_system") as logger: logger.log("Loading {} with new smiles {}".format(old_pdb, ln)) with tempfile.TemporaryDirectory() as dirpath: - self.mol = Molecule.from_smiles(ln, hydrogens_are_explicit=True, allow_undefined_stereo=True) + # self.mol = Molecule.from_smiles(ln, hydrogens_are_explicit=True, allow_undefined_stereo=True) ofs = oechem.oemolostream("{}/newlig.mol2".format(dirpath)) oechem.OEWriteMolecule(ofs, smis) From f5e0b324b56e974c3478c1a3eabd5bdf478ecd22 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Mon, 25 May 2020 15:39:01 -0500 Subject: [PATCH 208/271] updated examplff14SBes --- rlmm/environment/openmmWrapper.py | 212 ++++++++++++++---------------- 1 file changed, 102 insertions(+), 110 deletions(-) diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 8264f61..55a1849 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -23,6 +23,21 @@ from rlmm.utils.loggers import make_message_writer +def get_mdtraj_box(boxvec=None, a=None, b=None, c=None, iterset=-1): + if boxvec is not None: + a, b, c = boxvec + elif None in [a, b, c]: + exit() + + a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) + a, b, c = np.array(a), np.array(b), np.array(c) + a, b, c, alpha, beta, gamma = md.utils.unitcell.box_vectors_to_lengths_and_angles(a, b, c) + if iterset is -1: + return a, b, c, alpha, beta, gamma + else: + return [[a, b, c]] * iterset, [[alpha, beta, gamma]] * iterset + + class SystemParams(Config): def __init__(self, config_dict): self.createSystem = None @@ -103,27 +118,32 @@ def __init__(self, config_: Config, old_sampler_state=None): prot_atoms = md.Topology.from_openmm(self.topology).select("protein") positions, velocities = self.config.systemloader.get_positions(), None - langevin_move = LangevinSplittingDynamicsMove( - timestep=self.config.parameters.integrator_params['timestep'], - n_steps=self.config.n_steps, - collision_rate=self.config.parameters.integrator_params['collision_rate'], - reassign_velocities=False, - n_restart_attempts=6, - constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) - if self.config.hybrid: atoms = md.Topology.from_openmm(self.topology).select("resn UNK or resn UNL") - subset_pertub = WeightedMove([(MCRotationMove(atom_subset=atoms), 0.2), - (MCDisplacementMove(atom_subset=atoms, - displacement_sigma=self.config.displacement_sigma * unit.angstrom), - 0.8)]) - + subset_pertub = SequenceMove( + list(map(lambda x: x(), [lambda x: WeightedMove([(MCRotationMove(atom_subset=atoms), 0.2), + (MCDisplacementMove(atom_subset=atoms, + displacement_sigma=self.config.displacement_sigma * unit.angstrom), + 0.8)])] * self.config.ligand_pertubation_samples))) + langevin_move = LangevinSplittingDynamicsMove( + timestep=self.config.parameters.integrator_params['timestep'], + n_steps=int(self.config.n_steps / 2), + collision_rate=self.config.parameters.integrator_params['collision_rate'], + reassign_velocities=True, + n_restart_attempts=6, + constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) ghmc_move = GHMCMove(timestep=self.config.parameters.integrator_params['timestep'], - n_steps=self.config.n_steps, + n_steps=int(self.config.n_steps / 2), collision_rate=self.config.parameters.integrator_params['collision_rate']) - sequence_move = WeightedMove([(SequenceMove([subset_pertub, ghmc_move]), 0.5), - (langevin_move, 0.5)]) + sequence_move = SequenceMove([subset_pertub, ghmc_move, langevin_move]) else: + langevin_move = LangevinSplittingDynamicsMove( + timestep=self.config.parameters.integrator_params['timestep'], + n_steps=self.config.n_steps, + collision_rate=self.config.parameters.integrator_params['collision_rate'], + reassign_velocities=False, + n_restart_attempts=6, + constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) sequence_move = langevin_move self.sampler = MCMCSampler(ThermodynamicState(system=system, @@ -193,7 +213,7 @@ def relax(self, system): dcdreporter.report(topology, _state, delta * (j + 1), 0.5 * unit.femtosecond) _trajectory[j] = _state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) - a, b, c, alpha, beta, gamma = self.get_mdtraj_box(boxvec=self.config.systemloader.boxvec) + a, b, c, alpha, beta, gamma = get_mdtraj_box(boxvec=self.config.systemloader.boxvec) _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]).reshape( (_trajectory.shape[0], 3)), @@ -206,21 +226,6 @@ def relax(self, system): return positions, velocities - def get_mdtraj_box(self, boxvec=None, a=None, b=None, c=None, iterset=-1): - if boxvec is not None: - a, b, c = boxvec - elif None in [a, b, c]: - self.logger.static_failure('get_mdtraj_box', f"a {a}, b {b}, c {c}, boxvec {boxvec} are all None.", - exit_all=True) - - a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) - a, b, c = np.array(a), np.array(b), np.array(c) - a, b, c, alpha, beta, gamma = md.utils.unitcell.box_vectors_to_lengths_and_angles(a, b, c) - if iterset is -1: - return a, b, c, alpha, beta, gamma - else: - return [[a, b, c]] * iterset, [[alpha, beta, gamma]] * iterset - def relax_ligand(self, system): ''' Performs equilibration step by restraining protein positions. @@ -284,7 +289,7 @@ def relax_ligand(self, system): reporter.report(_ctx.getSystem(), _state, j) _trajectory[j] = _state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) - a, b, c, alpha, beta, gamma = self.get_mdtraj_box(boxvec=self.config.systemloader.boxvec) + a, b, c, alpha, beta, gamma = get_mdtraj_box(boxvec=self.config.systemloader.boxvec) _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]).reshape( (_trajectory.shape[0], 3)), @@ -357,7 +362,7 @@ def warmup(self, system): reporter.report(_ctx.getSystem(), _state, i * j + j) _trajectory[i * updates + j] = _state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) - a, b, c, alpha, beta, gamma = self.get_mdtraj_box(boxvec=self.config.systemloader.boxvec) + a, b, c, alpha, beta, gamma = get_mdtraj_box(boxvec=self.config.systemloader.boxvec) _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]).reshape( (_trajectory.shape[0], 3)), @@ -434,8 +439,8 @@ def results_to_csv(self, results_filename, csv_filename): def writetraj(self): if self.explicit: - lengths, angles = self.get_mdtraj_box(boxvec=self.sampler.sampler_state.box_vectors, - iterset=self._trajs.shape[0]) + lengths, angles = get_mdtraj_box(boxvec=self.sampler.sampler_state.box_vectors, + iterset=self._trajs.shape[0]) traj = md.Trajectory(self._trajs, md.Topology.from_openmm(self.topology), unitcell_lengths=lengths, unitcell_angles=angles, time=self._times) @@ -447,7 +452,7 @@ def writetraj(self): traj.save_hdf5(f'{self.config.tempdir()}/mdtraj_traj.h5') traj.save_dcd(f'{self.config.tempdir()}/mdtraj_traj.dcd') - def run_amber_mmgbsa(self,run_decomp=False): + def run_amber_mmgbsa(self, run_decomp=False): with self.logger('run_amber_mmgbsa') as logger: complex_prmtop = f"com.prmtop" traj = "traj.dcd" @@ -474,7 +479,7 @@ def run_amber_mmgbsa(self,run_decomp=False): with open("mmpbsa_input.txt", 'w') as f: f.write( '&general\ninterval=5,\nverbose=3, keep_files=1, strip_mask=":WAT:CL:CIO:CS:IB:K:LI:MG:NA:RB:HOH",\n/\n&gb\nigb=5, saltcon=0.1000,\n/\n' - ) + ) if run_decomp: f.write('&decomp\nidecomp=1,csv_format=1\n/\n') @@ -502,20 +507,18 @@ def get_velocities(self): return self.sampler.sampler_state.velocities def get_coordinates(self): + coords = np.array(self.sampler.sampler_state.positions.value_in_unit(unit.angstrom)) if self.explicit: - pos = self.sampler.sampler_state.positions - trajectory_positions = np.array(pos.value_in_unit(unit.angstrom)) - trajectory_positions = trajectory_positions.reshape( + trajectory_positions = coords.reshape( (1, self.sampler.sampler_state.n_particles, 3)) - lengths, angles = self.get_mdtraj_box(boxvec=self.sampler.sampler_state.box_vectors, iterset=1) + lengths, angles = get_mdtraj_box(boxvec=self.sampler.sampler_state.box_vectors, iterset=1) traj = md.Trajectory(trajectory_positions, md.Topology.from_openmm(self.topology), unitcell_lengths=lengths, unitcell_angles=angles) traj = traj.image_molecules(inplace=False) coords = traj.xyz.reshape((traj.n_atoms, 3)) - else: - coords = self.sampler.sampler_state.positions.value_in_unit(unit.angstrom) + return coords def get_pdb(self, file_name=None): @@ -552,6 +555,7 @@ def __init__(self, config_: Config, ln=None, prior_sim=None): :param config: """ self.config = config_ + self.logger = make_message_writer(self.config.verbose, self.__class__.__name__) if ln is None: system = self.config.systemloader.get_system(self.config.parameters.createSystem) prot_atoms = None @@ -587,42 +591,24 @@ def __init__(self, config_: Config, ln=None, prior_sim=None): else: self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) - def translate(self, x, y, z, ligand_only=None, minimize=True): - """ - - :param x: - :param y: - :param z: - :param minimize: - """ - pos = self.simulation.context.getState(getPositions=True, getVelocities=True) - pos = pos.getPositions(asNumpy=True) - - if ligand_only is None: - pos += np.array([x, y, z]) * unit.angstrom - else: - pos[ligand_only] += np.array([x, y, z]) * unit.angstrom - - if minimize: - self.simulation.minimizeEnergy() - self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) - def get_sim_time(self): return self.config.parameters.integrator_params['timestep'] - def run(self, steps): - """ + def get_coordinates(self): + coords = np.array( + self.simulation.context.getState(getPositions=True).getPositions().value_in_unit(unit.angstrom)) - :param steps: - """ - self.simulation.step(steps) + if self.explicit: + lengths, angles = get_mdtraj_box(boxvec=self.simulation.system.getDefaultPeriodicBoxVectors(), iterset=1) - def get_coordinates(self): - """ + traj = md.Trajectory(coords.reshape( + (1, self.simulation.system.getNumParticles(), 3)), md.Topology.from_openmm(self.topology), + unitcell_lengths=lengths, unitcell_angles=angles) - :return: - """ - return self.simulation.context.getState(getPositions=True).getPositions(asNumpy=True) + traj = traj.image_molecules(inplace=False) + coords = traj.xyz.reshape((traj.n_atoms, 3)) + + return coords def get_pdb(self, file_name=None): """ @@ -643,39 +629,45 @@ def get_pdb(self, file_name=None): output.close() return True - def get_enthalpies(self, groups=None): - if not self.explicit: - return 0, 0, 0 - trajectory_positions = self.simulation.context.getState(getPositions=True).getPositions() - - if 'mmgbsa_contexts' not in self.__dict__: - self.mmgbsa_contexts = {} - self.mmgbsa_idx = {} - - traj = md.Topology.from_openmm(self.topology) - - seles = ["not (water or resn HOH or resn NA or resn CL)", "protein", "resn UNK or resn UNL"] - seles = zip(["com", "apo", "lig"], seles) - for phase, sele in seles: - idx = traj.select(sele) - self.mmgbsa_idx[phase] = idx - pos = trajectory_positions[idx] - topology = traj.subset(idx).to_openmm() - system = self.config.systemloader.openmm_system_generator.create_system(topology) - system.setDefaultPeriodicBoxVectors( - *self.config.systemloader.modeller.getTopology().getPeriodicBoxVectors()) - dummyIntegrator = mm.LangevinIntegrator(self.config.parameters.integrator_params['temperature'], - self.config.parameters.integrator_params['collision_rate'], - self.config.parameters.integrator_params['timestep']) - ctx = mm.Context(system, dummyIntegrator, mm.Platform.getPlatformByName('CPU')) - self.mmgbsa_contexts[phase] = ctx - # logger.log("Minimizing") - # mm.LocalEnergyMinimizer.minimize(ctx) - - values = {} - for phase in ['com', 'apo', 'lig']: - self.mmgbsa_contexts[phase].setPositions(trajectory_positions[self.mmgbsa_idx[phase]]) - values[phase] = self.mmgbsa_contexts[phase].getState(getEnergy=True).getPotentialEnergy().value_in_unit( - unit.kilojoule / unit.mole) - - return values['com'], values['apo'], values['lig'] + def run(self, iters, steps_per_iter): + """ + + :param steps: + """ + with self.logger("run") as logger: + + if 'cur_sim_steps' not in self.__dict__: + self.cur_sim_steps = 0.0 * unit.picosecond + + pbar = tqdm(range(iters), desc="running {} steps per sample".format(steps_per_iter)) + self._trajs = np.zeros((iters, self.system.getNumParticles(), 3)) + self._times = np.zeros((iters)) + dcdreporter = DCDReporter(f"{self.config.tempdir()}/traj.dcd", 1, append=False) + for i in pbar: + self.simulation.run(steps_per_iter) + self.cur_sim_steps += (steps_per_iter * self.get_sim_time()) + _state = self.simulation.context.getState(getPositions=True) + dcdreporter.report(self.topology, _state, (i + 1), 0.5 * unit.femtosecond) + + # log trajectory + self._trajs[i] = np.array( + self.simulation.context.getState(getPositions=True).getPositions().value_in_unit( + unit.angstrom)).reshape( + (self.simulation.system.getNumParticles(), 3)) + self._times[i] = self.cur_sim_steps.value_in_unit(unit.picosecond) + pbar.close() + + def writetraj(self): + if self.explicit: + lengths, angles = get_mdtraj_box(boxvec=self.simulation.system.getDefaultPeriodicBoxVectors(), + iterset=self._trajs.shape[0]) + traj = md.Trajectory(self._trajs, md.Topology.from_openmm(self.topology), + unitcell_lengths=lengths, + unitcell_angles=angles, time=self._times) + traj.image_molecules(inplace=True) + else: + traj = md.Trajectory(self._trajs, md.Topology.from_openmm(self.topology), time=self._times) + + traj.save_pdb(f'{self.config.tempdir()}/mdtraj_traj.pdb') + traj.save_hdf5(f'{self.config.tempdir()}/mdtraj_traj.h5') + traj.save_dcd(f'{self.config.tempdir()}/mdtraj_traj.dcd') From 85b1f8a3b895572cc470d6f7327e41d2469527e9 Mon Sep 17 00:00:00 2001 From: Austin Date: Wed, 27 May 2020 14:45:34 -0500 Subject: [PATCH 209/271] updated env --- environment.yml | 241 ++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 241 insertions(+) create mode 100644 environment.yml diff --git a/environment.yml b/environment.yml new file mode 100644 index 0000000..cf31c3b --- /dev/null +++ b/environment.yml @@ -0,0 +1,241 @@ +name: rlmmdev2 +channels: + - omnia + - openeye + - schrodinger + - omnia/label/rc + - conda-forge + - defaults +dependencies: + - babel=2.8.0=py_0 + - boost=1.72.0=py37h9de70de_0 + - boost-cpp=1.72.0=h8e57a91_0 + - brotlipy=0.7.0=py37h8f50634_1000 + - bson=0.5.9=py_0 + - bzip2=1.0.8=h516909a_2 + - cairo=1.16.0=hcf35c78_1003 + - certifi=2020.4.5.1=py37hc8dfbb8_0 + - cffi=1.14.0=py37hd463f26_0 + - cftime=1.1.3=py37h03ebfcd_0 + - chardet=3.0.4=py37hc8dfbb8_1006 + - codecov=2.0.20=pyh9f0ad1d_0 + - coverage=5.1=py37h8f50634_0 + - cryptography=2.9.2=py37hb09aad4_0 + - curl=7.69.1=h33f0ec9_0 + - cycler=0.10.0=py_2 + - cython=0.29.19=py37h3340039_0 + - dbus=1.13.6=he372182_0 + - decorator=4.4.2=py_0 + - defusedxml=0.6.0=py_0 + - docutils=0.16=py37hc8dfbb8_1 + - entrypoints=0.3=py37hc8dfbb8_1001 + - expat=2.2.9=he1b5a44_2 + - fftw=3.3.8=nompi_h7f3a6c3_1110 + - fftw3f=3.3.4=2 + - fontconfig=2.13.1=h86ecdb6_1001 + - freemol=1.158=py_2 + - freetype=2.10.2=he06d7ca_0 + - gettext=0.19.8.1=hc5be6a0_1002 + - glew=2.1.0=he1b5a44_0 + - glib=2.64.2=h6f030ca_1 + - gst-plugins-base=1.14.5=h0935bb2_2 + - gstreamer=1.14.5=h36ae1b5_2 + - h5py=2.10.0=nompi_py37h513d04c_102 + - hdf4=4.2.13=hf30be14_1003 + - hdf5=1.10.5=nompi_h3c11f04_1104 + - icu=64.2=he1b5a44_1 + - idna=2.9=py_1 + - imagesize=1.2.0=py_0 + - importlib-metadata=1.6.0=py37hc8dfbb8_0 + - importlib_metadata=1.6.0=0 + - ipykernel=5.3.0=py37h43977f1_0 + - ipython=7.14.0=py37hc8dfbb8_0 + - ipython_genutils=0.2.0=py_1 + - jedi=0.17.0=py37hc8dfbb8_0 + - jinja2=2.11.2=pyh9f0ad1d_0 + - jpeg=9c=h14c3975_1001 + - jsonschema=3.2.0=py37hc8dfbb8_1 + - jupyter_client=6.1.3=py_0 + - jupyter_core=4.6.3=py37hc8dfbb8_1 + - kiwisolver=1.2.0=py37h99015e2_0 + - krb5=1.17.1=h2fd8d38_0 + - latexcodec=2.0.0=py_0 + - ld_impl_linux-64=2.33.1=h53a641e_7 + - libblas=3.8.0=14_openblas + - libcblas=3.8.0=14_openblas + - libclang=9.0.1=default_hde54327_0 + - libcurl=7.69.1=hf7181ac_0 + - libedit=3.1.20181209=hc058e9b_0 + - libffi=3.2.1=he1b5a44_1007 + - libgcc-ng=9.2.0=h24d8f2e_2 + - libgfortran-ng=7.5.0=hdf63c60_6 + - libglu=9.0.0=he1b5a44_1001 + - libgomp=9.2.0=h24d8f2e_2 + - libholoplaycore=0.1.0_rc4=1 + - libiconv=1.15=h516909a_1006 + - liblapack=3.8.0=14_openblas + - libllvm9=9.0.1=he513fc3_1 + - libnetcdf=4.7.4=nompi_h9f9fd6a_101 + - libopenblas=0.3.7=h5ec1e0e_6 + - libpng=1.6.37=hed695b0_1 + - libsodium=1.0.17=h516909a_0 + - libssh2=1.9.0=hab1572f_2 + - libstdcxx-ng=9.1.0=hdf63c60_0 + - libtiff=4.1.0=hc7e4089_6 + - libuuid=2.32.1=h14c3975_1000 + - libwebp-base=1.1.0=h516909a_3 + - libxcb=1.13=h14c3975_1002 + - libxkbcommon=0.10.0=he1b5a44_0 + - libxml2=2.9.10=hee79883_0 + - libxslt=1.1.33=h31b3aaa_0 + - lxml=4.5.1=py37he3881c9_0 + - lz4-c=1.9.2=he1b5a44_1 + - lzo=2.10=h14c3975_1000 + - markupsafe=1.1.1=py37h8f50634_1 + - matplotlib-base=3.2.1=py37h30547a4_0 + - mdtraj=1.9.4=py37h4112681_0 + - mengine=1=h14c3975_1 + - mistune=0.8.4=py37h8f50634_1001 + - mock=4.0.2=py37hc8dfbb8_0 + - more-itertools=8.3.0=py_0 + - mpeg_encode=1=h14c3975_1 + - mpiplus=v0.0.1=py37_1000 + - msgpack-python=1.0.0=py37h99015e2_1 + - mtz2ccp4_px=1.0=h9ac9557_3 + - nbconvert=5.6.1=py37hc8dfbb8_1 + - nbformat=5.0.6=py_0 + - ncurses=6.2=he6710b0_1 + - netcdf-fortran=4.5.2=nompi_h45d7149_104 + - netcdf4=1.5.3=nompi_py37hec16513_103 + - networkx=2.4=py_1 + - notebook=6.0.3=py37hc8dfbb8_0 + - nspr=4.25=he1b5a44_0 + - nss=3.47=he751ad9_0 + - numexpr=2.7.1=py37h0da4684_1 + - numpy=1.18.4=py37h8960a57_0 + - olefile=0.46=py_0 + - openeye-toolkits=2019.10.2=py37_0 + - openforcefield=0.6.0=py37_1 + - openforcefields=1.1.1=py37_0 + - openmm=7.4.2=py37_cuda101_rc_1 + - openmmforcefields=0.7.2=py37_0 + - openmmtools=0.19.0=py37_1 + - openssl=1.1.1g=h516909a_0 + - oset=0.1.3=py37_1 + - packaging=20.4=pyh9f0ad1d_0 + - pandas=1.0.3=py37h0da4684_1 + - pandoc=2.9.2.1=0 + - pandocfilters=1.4.2=py_1 + - parso=0.7.0=pyh9f0ad1d_0 + - pcre=8.44=he1b5a44_0 + - pdb2pqr=2.1.2+pymol=py_0 + - pdbfixer=1.6=py37_0 + - perl=5.26.2=h516909a_1006 + - pexpect=4.8.0=py37hc8dfbb8_1 + - pickleshare=0.7.5=py37hc8dfbb8_1001 + - pillow=7.1.2=py37h718be6c_0 + - pip=20.0.2=py37_3 + - pixman=0.38.0=h516909a_1003 + - pluggy=0.13.1=py37hc8dfbb8_1 + - pmw=2.0.1=py37hc8dfbb8_1002 + - prometheus_client=0.7.1=py_0 + - prompt-toolkit=3.0.5=py_0 + - pthread-stubs=0.4=h14c3975_1001 + - ptyprocess=0.6.0=py_1001 + - py=1.8.1=py_0 + - pybtex=0.22.2=py37hc8dfbb8_1 + - pybtex-docutils=0.2.1=py37_1 + - pycairo=1.19.1=py37h01af8b0_3 + - pycparser=2.20=py_0 + - pygments=2.6.1=py_0 + - pymbar=3.0.5=py37hc1659b7_0 + - pymol=2.4.0=py37h913975d_0 + - pyopenssl=19.1.0=py_1 + - pyparsing=2.4.7=pyh9f0ad1d_0 + - pyqt=5.12.3=py37h8685d9f_3 + - pyrsistent=0.16.0=py37h8f50634_0 + - pysocks=1.7.1=py37hc8dfbb8_1 + - pytables=3.6.1=py37h9f153d1_1 + - pytest=5.4.2=py37hc8dfbb8_0 + - pytest-cov=2.9.0=pyh9f0ad1d_0 + - python=3.7.6=h8356626_5_cpython + - python-dateutil=2.8.1=py_0 + - python_abi=3.7=1_cp37m + - pytz=2020.1=pyh9f0ad1d_0 + - pyyaml=5.3.1=py37h8f50634_0 + - pyzmq=19.0.1=py37hac76be4_0 + - qt=5.12.5=hd8c4c69_1 + - rdkit=2020.03.2=py37hdd87690_0 + - readline=8.0=h7b6447c_0 + - requests=2.23.0=pyh8c360ce_2 + - rigimol=1.3=2 + - scipy=1.4.1=py37ha3d9a3c_3 + - send2trash=1.5.0=py_0 + - setuptools=46.4.0=py37_0 + - six=1.15.0=pyh9f0ad1d_0 + - smirnoff99frosst=1.1.0=py37_1 + - snappy=1.1.8=he1b5a44_1 + - snowballstemmer=2.0.0=py_0 + - sphinx=3.0.3=py_0 + - sphinxcontrib-applehelp=1.0.2=py_0 + - sphinxcontrib-bibtex=1.0.0=py_0 + - sphinxcontrib-devhelp=1.0.2=py_0 + - sphinxcontrib-htmlhelp=1.0.3=py_0 + - sphinxcontrib-jsmath=1.0.1=py_0 + - sphinxcontrib-qthelp=1.0.3=py_0 + - sphinxcontrib-serializinghtml=1.1.4=py_0 + - sqlite=3.31.1=h62c20be_1 + - terminado=0.8.3=py37hc8dfbb8_1 + - testpath=0.4.4=py_0 + - tinydb=3.15.2=py_0 + - tk=8.6.10=hed695b0_0 + - toml=0.10.1=pyh9f0ad1d_0 + - tornado=6.0.4=py37h8f50634_1 + - traitlets=4.3.3=py37hc8dfbb8_1 + - urllib3=1.25.9=py_0 + - wcwidth=0.1.9=pyh9f0ad1d_0 + - webencodings=0.5.1=py_1 + - wheel=0.34.2=py37_0 + - xmltodict=0.12.0=py_0 + - xorg-kbproto=1.0.7=h14c3975_1002 + - xorg-libice=1.0.10=h516909a_0 + - xorg-libsm=1.2.3=h84519dc_1000 + - xorg-libx11=1.6.9=h516909a_0 + - xorg-libxau=1.0.9=h14c3975_0 + - xorg-libxdmcp=1.1.3=h516909a_0 + - xorg-libxext=1.3.4=h516909a_0 + - xorg-libxrender=0.9.10=h516909a_1002 + - xorg-libxt=1.2.0=h516909a_0 + - xorg-renderproto=0.11.1=h14c3975_1002 + - xorg-xextproto=7.3.0=h14c3975_1002 + - xorg-xproto=7.0.31=h14c3975_1007 + - xz=5.2.5=h7b6447c_0 + - yaml=0.2.4=h516909a_0 + - zeromq=4.3.2=he1b5a44_2 + - zipp=3.1.0=py_0 + - zlib=1.2.11=h7b6447c_3 + - zstd=1.4.4=h6597ccf_3 + - pip: + - amberlite==16.0 + - ambertools==17.0 + - cloudpickle==1.3.0 + - future==0.18.2 + - gym==0.17.2 + - joblib==0.15.1 + - llvmlite==0.32.1 + - mmpbsa-py==16.0 + - moleculekit==0.3.1 + - numba==0.49.1 + - packmol-memgen==1.1.0rc0 + - parmed==at20RC5+54.g5702a232fe.dirty + - pdb4amber==1.7.dev0 + - pyglet==1.5.0 + - pyqt5-sip==4.19.18 + - pyqtchart==5.12 + - pyqtwebengine==5.12.1 + - pytraj==2.0.5 + - sander==16.0 + - scikit-learn==0.23.1 + - threadpoolctl==2.0.0 + - tqdm==4.46.0 + From 30d67699d9e0493c382dc8722ef6e35a1105cbaf Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 28 May 2020 13:34:08 -0500 Subject: [PATCH 210/271] updated examplff14SBes --- expiriments/jak2/jak2_example_cuda.yaml | 30 +- rlmm/environment/openmmWrapper.py | 6 +- rlmm/environment/systemloader.py | 26 +- rlmm/resources/jak2/5aep.pdb | 2495 +++++++++++++++++++++++ rlmm/resources/jak2/5aep_apo.pdb | 2445 ++++++++++++++++++++++ rlmm/resources/jak2/5aep_lig.mol2 | 91 + 6 files changed, 5052 insertions(+), 41 deletions(-) create mode 100644 rlmm/resources/jak2/5aep.pdb create mode 100644 rlmm/resources/jak2/5aep_apo.pdb create mode 100644 rlmm/resources/jak2/5aep_lig.mol2 diff --git a/expiriments/jak2/jak2_example_cuda.yaml b/expiriments/jak2/jak2_example_cuda.yaml index 5624352..5727b80 100644 --- a/expiriments/jak2/jak2_example_cuda.yaml +++ b/expiriments/jak2/jak2_example_cuda.yaml @@ -9,8 +9,9 @@ env: systemloader: - module : PDBLigandSystemBuilder - - pdb_file_name : 'rlmm/resources/jak2/receptor.pdb' - - ligand_file_name : 'rlmm/resources/jak2/crystal_ligand.mol2' + - pdb_file_name : 'rlmm/resources/jak2/5aep_apo.pdb' + - ligand_file_name : 'rlmm/resources/jak2/5aep_lig.mol2' + - use_pdbfixer : False - explicit : True - method : amber # @@ -63,29 +64,4 @@ openmmWrapper: }, 'platform': mm.Platform.getPlatformByName('CUDA') } - - warmupparams : - { - 'minMaxIters' : 0, - 'createSystem' : { - 'nonbondedMethod': app.PME, - 'ewaldErrorTolerance' : 0.0005, - 'rigidWater' : True, - 'removeCMMotion' : False, - 'nonbondedCutoff': 1.0 * unit.nanometer, - 'constraints': app.HAngles, - }, - 'integrator': mm.LangevinIntegrator, - 'integrator_params': { - 'temperature': 310.15 * unit.kelvin, - 'collision_rate': 1.0 / unit.picoseconds, - 'timestep': 2.0 * unit.femtoseconds - }, - 'integrator_setConstraintTolerance': 0.00001, - 'platform_config' : - { - 'UseCpuPme' : 'false', - 'Precision' : 'single', - }, - 'platform': mm.Platform.getPlatformByName('CUDA') - } diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 55a1849..4442717 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -121,7 +121,7 @@ def __init__(self, config_: Config, old_sampler_state=None): if self.config.hybrid: atoms = md.Topology.from_openmm(self.topology).select("resn UNK or resn UNL") subset_pertub = SequenceMove( - list(map(lambda x: x(), [lambda x: WeightedMove([(MCRotationMove(atom_subset=atoms), 0.2), + list(map(lambda x: x(), [lambda : WeightedMove([(MCRotationMove(atom_subset=atoms), 0.2), (MCDisplacementMove(atom_subset=atoms, displacement_sigma=self.config.displacement_sigma * unit.angstrom), 0.8)])] * self.config.ligand_pertubation_samples))) @@ -448,9 +448,7 @@ def writetraj(self): else: traj = md.Trajectory(self._trajs, md.Topology.from_openmm(self.topology), time=self._times) - traj.save_pdb(f'{self.config.tempdir()}/mdtraj_traj.pdb') traj.save_hdf5(f'{self.config.tempdir()}/mdtraj_traj.h5') - traj.save_dcd(f'{self.config.tempdir()}/mdtraj_traj.dcd') def run_amber_mmgbsa(self, run_decomp=False): with self.logger('run_amber_mmgbsa') as logger: @@ -478,7 +476,7 @@ def run_amber_mmgbsa(self, run_decomp=False): with open("mmpbsa_input.txt", 'w') as f: f.write( - '&general\ninterval=5,\nverbose=3, keep_files=1, strip_mask=":WAT:CL:CIO:CS:IB:K:LI:MG:NA:RB:HOH",\n/\n&gb\nigb=5, saltcon=0.1000,\n/\n' + '&general\ninterval=5,\nverbose=3, keep_files=0, strip_mask=":WAT:CL:CIO:CS:IB:K:LI:MG:NA:RB:HOH",\n/\n&gb\nigb=5, saltcon=0.1000,\n/\n' ) if run_decomp: f.write('&decomp\nidecomp=1,csv_format=1\n/\n') diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 11776da..da87812 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -35,6 +35,7 @@ def update(self, k, v): self.__dict__[k] = v def __init__(self, config_dict): + self.use_pdbfixer = config_dict['use_pdbfixer'] self.tempdir = None self.method = config_dict['method'] self.pdb_file_name = config_dict['pdb_file_name'] @@ -60,13 +61,15 @@ def __init__(self, config_: Config): self.params_written = 0 self.mol = Molecule.from_openeye(oemol, allow_undefined_stereo=True) fixer = PDBFixer(self.config.pdb_file_name) - fixer.removeHeterogens(keepWater=False) - fixer.findMissingResidues() - fixer.findNonstandardResidues() - fixer.replaceNonstandardResidues() - fixer.findMissingAtoms() - fixer.addMissingAtoms() - fixer.addMissingHydrogens(7.0) + + if self.config.use_pdbfixer: + fixer.removeHeterogens(keepWater=False) + fixer.findMissingResidues() + fixer.findNonstandardResidues() + fixer.replaceNonstandardResidues() + fixer.findMissingAtoms() + fixer.addMissingAtoms() + fixer.addMissingHydrogens(7.0) self.config.pdb_file_name = f"{self.config.tempdir(main_context=True)}/inital_fixed.pdb" with open(self.config.pdb_file_name, 'w') as f: @@ -131,6 +134,7 @@ def __setup_system_ex_warmup_amber(self): with open('leap.in', 'w+') as leap: leap.write("source leaprc.protein.ff14SB\n") leap.write("source leaprc.water.tip3p \n") + leap.write("source leaprc.phosaa10\n") leap.write("source leaprc.gaff\n") leap.write("set default PBRadii mbondi3\n") leap.write("rec = loadPDB apo_new.pdb # May need full filepath?\n") @@ -172,7 +176,7 @@ def __setup_system_ex_warmup_amber(self): def __setup_system_ex_warmup_mm(self): with self.logger("__setup_system_ex_warmup_mm") as logger: - amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml'] + amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/phosaa10', 'amber/tip3p_standard.xml'] small_molecule_forcefield = 'openff-1.1.0' # small_molecule_forcefield = 'gaff-2.11' @@ -199,7 +203,7 @@ def __setup_system_ex_warmup_mm(self): def __setup_system_ex_mm(self): with self.logger("__setup_system_ex_mm") as logger: if "openmm_system_generator" not in self.__dict__: - amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml'] + amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/phosaa10', 'amber/tip3p_standard.xml'] small_molecule_forcefield = 'openff-1.1.0' # small_molecule_forcefield = 'gaff-2.11' self.openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, @@ -277,7 +281,8 @@ def __setup_system_ex_amber(self, pdbfile: str = None): # Wrap tleap with open('leap.in', 'w+') as leap: leap.write("source leaprc.protein.ff14SB\n") - leap.write("source leaprc.water.tip3p \n") + leap.write("source leaprc.water.tip3p\n") + leap.write("source leaprc.phosaa10\n") leap.write("source leaprc.gaff\n") leap.write("set default PBRadii mbondi3\n") leap.write("rec = loadPDB apo_new.pdb # May need full filepath?\n") @@ -367,6 +372,7 @@ def __setup_system_im(self, pdbin=None): # Wrap tleap with open('leap.in', 'w+') as leap: leap.write("source leaprc.protein.ff14SBonlysc\n") + leap.write("source leaprc.phosaa10\n") leap.write("source leaprc.gaff\n") leap.write("set default PBRadii mbondi3\n") leap.write("rec = loadPDB apo_new.pdb # May need full filepath?\n") diff --git a/rlmm/resources/jak2/5aep.pdb b/rlmm/resources/jak2/5aep.pdb new file mode 100644 index 0000000..4765ad4 --- /dev/null +++ b/rlmm/resources/jak2/5aep.pdb @@ -0,0 +1,2495 @@ +ATOM 1 N ASP A 840 57.286 5.562 0.710 1.00 57.18 A N +ATOM 2 CA ASP A 840 56.367 6.659 1.169 1.00 66.76 A C +ATOM 3 C ASP A 840 54.938 6.594 0.588 1.00 66.72 A C +ATOM 4 O ASP A 840 54.657 7.238 -0.447 1.00 63.50 A O +ATOM 5 CB ASP A 840 56.968 8.048 0.909 1.00 67.17 A C +ATOM 6 CG ASP A 840 56.131 9.208 1.545 1.00 78.15 A C +ATOM 7 OD1 ASP A 840 55.003 9.005 2.108 1.00 70.97 A O +ATOM 8 OD2 ASP A 840 56.625 10.354 1.474 1.00 65.97 A O1- +ATOM 9 N PRO A 841 54.024 5.884 1.306 1.00 67.53 A N +ATOM 10 CA PRO A 841 52.571 5.707 1.069 1.00 62.60 A C +ATOM 11 C PRO A 841 51.668 6.962 0.825 1.00 60.66 A C +ATOM 12 O PRO A 841 50.611 6.798 0.197 1.00 55.29 A O +ATOM 13 CB PRO A 841 52.108 4.959 2.332 1.00 66.71 A C +ATOM 14 CG PRO A 841 53.306 4.175 2.746 1.00 65.73 A C +ATOM 15 CD PRO A 841 54.455 5.118 2.498 1.00 68.31 A C +ATOM 16 N THR A 842 52.036 8.161 1.314 1.00 55.14 A N +ATOM 17 CA THR A 842 51.289 9.435 0.994 1.00 49.84 A C +ATOM 18 C THR A 842 51.714 10.119 -0.346 1.00 43.18 A C +ATOM 19 O THR A 842 51.086 11.125 -0.794 1.00 39.63 A O +ATOM 20 CB THR A 842 51.318 10.503 2.138 1.00 47.61 A C +ATOM 21 CG2 THR A 842 50.948 9.922 3.528 1.00 48.74 A C +ATOM 22 OG1 THR A 842 52.606 11.121 2.190 1.00 52.84 A O +ATOM 23 N GLN A 843 52.789 9.585 -0.952 1.00 44.58 A N +ATOM 24 CA GLN A 843 53.198 9.902 -2.343 1.00 42.23 A C +ATOM 25 C GLN A 843 52.575 8.851 -3.264 1.00 38.13 A C +ATOM 26 O GLN A 843 52.808 7.685 -3.102 1.00 47.13 A O +ATOM 27 CB GLN A 843 54.745 9.867 -2.498 1.00 46.09 A C +ATOM 28 CG GLN A 843 55.479 10.903 -1.628 1.00 48.08 A C +ATOM 29 CD GLN A 843 54.894 12.302 -1.784 1.00 50.89 A C +ATOM 30 NE2 GLN A 843 54.767 13.030 -0.675 1.00 53.71 A N +ATOM 31 OE1 GLN A 843 54.547 12.716 -2.890 1.00 42.91 A O +ATOM 32 N PHE A 844 51.758 9.265 -4.213 1.00 36.11 A N +ATOM 33 CA PHE A 844 51.123 8.278 -5.095 1.00 36.80 A C +ATOM 34 C PHE A 844 51.621 8.576 -6.496 1.00 39.30 A C +ATOM 35 O PHE A 844 51.531 9.743 -6.923 1.00 34.07 A O +ATOM 36 CB PHE A 844 49.580 8.445 -5.042 1.00 31.50 A C +ATOM 37 CG PHE A 844 48.963 7.919 -3.742 1.00 29.44 A C +ATOM 38 CD1 PHE A 844 49.028 8.678 -2.571 1.00 29.25 A C +ATOM 39 CD2 PHE A 844 48.386 6.655 -3.682 1.00 30.43 A C +ATOM 40 CE1 PHE A 844 48.455 8.205 -1.369 1.00 29.36 A C +ATOM 41 CE2 PHE A 844 47.819 6.198 -2.503 1.00 32.46 A C +ATOM 42 CZ PHE A 844 47.867 6.969 -1.348 1.00 32.85 A C +ATOM 43 N GLU A 845 52.108 7.558 -7.216 1.00 32.72 A N +ATOM 44 CA GLU A 845 52.523 7.809 -8.633 1.00 40.91 A C +ATOM 45 C GLU A 845 51.347 7.890 -9.571 1.00 36.03 A C +ATOM 46 O GLU A 845 50.507 6.964 -9.603 1.00 37.30 A O +ATOM 47 CB GLU A 845 53.529 6.784 -9.142 1.00 42.44 A C +ATOM 48 CG GLU A 845 54.729 6.658 -8.226 1.00 54.07 A C +ATOM 49 CD GLU A 845 55.778 5.737 -8.808 1.00 69.11 A C +ATOM 50 OE1 GLU A 845 56.100 5.899 -10.022 1.00 77.07 A O +ATOM 51 OE2 GLU A 845 56.243 4.837 -8.060 1.00 73.31 A O1- +ATOM 52 N GLU A 846 51.346 8.953 -10.377 1.00 35.38 A N +ATOM 53 CA GLU A 846 50.247 9.330 -11.255 1.00 46.21 A C +ATOM 54 C GLU A 846 49.937 8.223 -12.208 1.00 41.67 A C +ATOM 55 O GLU A 846 48.777 7.904 -12.414 1.00 38.25 A O +ATOM 56 CB GLU A 846 50.566 10.606 -12.044 0.50 44.42 A C +ATOM 57 CG GLU A 846 49.446 11.010 -12.996 0.50 45.92 A C +ATOM 58 CD GLU A 846 49.267 12.510 -13.035 0.50 49.41 A C +ATOM 59 OE1 GLU A 846 50.166 13.213 -13.532 0.50 53.96 A O +ATOM 60 OE2 GLU A 846 48.237 12.990 -12.541 0.50 49.83 A O1- +ATOM 61 N ARG A 847 51.004 7.628 -12.749 1.00 43.09 A N +ATOM 62 CA ARG A 847 50.943 6.588 -13.780 1.00 46.52 A C +ATOM 63 C ARG A 847 50.339 5.279 -13.242 1.00 47.33 A C +ATOM 64 O ARG A 847 49.853 4.470 -14.031 1.00 43.49 A O +ATOM 65 CB ARG A 847 52.344 6.364 -14.400 1.00 44.76 A C +ATOM 66 CG ARG A 847 53.267 5.651 -13.428 1.00 52.62 A C +ATOM 67 CD ARG A 847 54.688 5.381 -13.922 1.00 66.34 A C +ATOM 68 NE ARG A 847 55.325 4.413 -13.015 1.00 76.78 A N +ATOM 69 CZ ARG A 847 56.267 3.533 -13.357 1.00 82.74 A C +ATOM 70 NH1 ARG A 847 56.729 3.481 -14.607 1.00 85.47 A N1+ +ATOM 71 NH2 ARG A 847 56.746 2.698 -12.438 1.00 83.15 A N +ATOM 72 N HIS A 848 50.320 5.098 -11.915 1.00 37.47 A N +ATOM 73 CA HIS A 848 49.620 3.952 -11.289 1.00 37.87 A C +ATOM 74 C HIS A 848 48.154 4.076 -10.882 1.00 34.29 A C +ATOM 75 O HIS A 848 47.554 3.102 -10.404 1.00 36.24 A O +ATOM 76 CB HIS A 848 50.423 3.462 -10.099 1.00 40.15 A C +ATOM 77 CG HIS A 848 51.713 2.870 -10.511 1.00 48.89 A C +ATOM 78 CD2 HIS A 848 52.056 2.188 -11.680 1.00 45.42 A C +ATOM 79 ND1 HIS A 848 52.829 2.975 -9.777 1.00 50.15 A N +ATOM 80 CE1 HIS A 848 53.841 2.370 -10.432 1.00 50.18 A C +ATOM 81 NE2 HIS A 848 53.362 1.890 -11.597 1.00 52.81 A N +ATOM 82 N LEU A 849 47.571 5.257 -11.065 1.00 33.57 A N +ATOM 83 CA LEU A 849 46.226 5.504 -10.660 1.00 33.58 A C +ATOM 84 C LEU A 849 45.376 5.090 -11.826 1.00 36.86 A C +ATOM 85 O LEU A 849 45.417 5.736 -12.845 1.00 41.95 A O +ATOM 86 CB LEU A 849 46.050 7.010 -10.419 1.00 33.37 A C +ATOM 87 CG LEU A 849 46.353 7.529 -9.039 1.00 35.18 A C +ATOM 88 CD1 LEU A 849 45.955 9.012 -9.033 1.00 38.66 A C +ATOM 89 CD2 LEU A 849 45.648 6.739 -7.926 1.00 30.53 A C +ATOM 90 N LYS A 850 44.601 4.025 -11.714 1.00 36.16 A N +ATOM 91 CA LYS A 850 43.768 3.657 -12.844 1.00 35.81 A C +ATOM 92 C LYS A 850 42.347 4.228 -12.738 1.00 36.77 A C +ATOM 93 O LYS A 850 41.673 3.913 -11.786 1.00 31.68 A O +ATOM 94 CB LYS A 850 43.700 2.115 -12.981 1.00 36.88 A C +ATOM 95 CG LYS A 850 44.925 1.437 -13.610 1.00 50.71 A C +ATOM 96 CD LYS A 850 45.958 0.934 -12.594 1.00 54.96 A C +ATOM 97 CE LYS A 850 47.395 0.948 -13.161 1.00 67.42 A C +ATOM 98 NZ LYS A 850 48.082 -0.371 -13.342 1.00 73.47 A N1+ +ATOM 99 N PHE A 851 41.877 4.982 -13.738 1.00 36.03 A N +ATOM 100 CA PHE A 851 40.490 5.479 -13.758 1.00 36.05 A C +ATOM 101 C PHE A 851 39.483 4.325 -13.683 1.00 42.15 A C +ATOM 102 O PHE A 851 39.551 3.355 -14.438 1.00 38.65 A O +ATOM 103 CB PHE A 851 40.204 6.374 -14.972 1.00 38.86 A C +ATOM 104 CG PHE A 851 38.783 6.903 -15.020 1.00 39.95 A C +ATOM 105 CD1 PHE A 851 38.405 8.061 -14.301 1.00 40.95 A C +ATOM 106 CD2 PHE A 851 37.827 6.270 -15.805 1.00 37.82 A C +ATOM 107 CE1 PHE A 851 37.097 8.549 -14.370 1.00 43.26 A C +ATOM 108 CE2 PHE A 851 36.512 6.736 -15.842 1.00 43.27 A C +ATOM 109 CZ PHE A 851 36.147 7.881 -15.150 1.00 38.03 A C +ATOM 110 N LEU A 852 38.561 4.408 -12.739 1.00 36.60 A N +ATOM 111 CA LEU A 852 37.524 3.428 -12.662 1.00 37.63 A C +ATOM 112 C LEU A 852 36.171 4.045 -12.987 1.00 43.31 A C +ATOM 113 O LEU A 852 35.446 3.537 -13.839 1.00 45.27 A O +ATOM 114 CB LEU A 852 37.510 2.745 -11.312 1.00 34.62 A C +ATOM 115 CG LEU A 852 38.682 1.833 -11.014 1.00 38.30 A C +ATOM 116 CD1 LEU A 852 38.564 1.365 -9.564 1.00 37.41 A C +ATOM 117 CD2 LEU A 852 38.697 0.677 -12.011 1.00 37.99 A C +ATOM 118 N GLN A 853 35.876 5.187 -12.383 1.00 37.59 A N +ATOM 119 CA GLN A 853 34.572 5.741 -12.488 1.00 40.22 A C +ATOM 120 C GLN A 853 34.568 7.165 -11.990 1.00 42.04 A C +ATOM 121 O GLN A 853 35.331 7.560 -11.089 1.00 38.65 A O +ATOM 122 CB GLN A 853 33.671 4.880 -11.621 1.00 44.67 A C +ATOM 123 CG GLN A 853 32.274 4.728 -12.114 1.00 51.44 A C +ATOM 124 CD GLN A 853 31.342 4.792 -10.944 1.00 57.64 A C +ATOM 125 NE2 GLN A 853 30.353 5.696 -11.014 1.00 56.51 A N +ATOM 126 OE1 GLN A 853 31.528 4.071 -9.956 1.00 61.66 A O +ATOM 127 N GLN A 854 33.720 7.960 -12.606 1.00 40.67 A N +ATOM 128 CA GLN A 854 33.545 9.314 -12.196 1.00 43.66 A C +ATOM 129 C GLN A 854 32.543 9.436 -11.028 1.00 45.78 A C +ATOM 130 O GLN A 854 31.526 8.775 -11.036 1.00 43.41 A O +ATOM 131 CB GLN A 854 33.113 10.161 -13.370 1.00 51.29 A C +ATOM 132 CG GLN A 854 33.735 11.531 -13.236 1.00 61.40 A C +ATOM 133 CD GLN A 854 32.802 12.618 -13.646 1.00 68.42 A C +ATOM 134 NE2 GLN A 854 31.501 12.425 -13.423 1.00 69.01 A N +ATOM 135 OE1 GLN A 854 33.242 13.624 -14.171 1.00 80.39 A O +ATOM 136 N LEU A 855 32.841 10.253 -10.017 1.00 36.05 A N +ATOM 137 CA LEU A 855 32.019 10.246 -8.799 1.00 36.88 A C +ATOM 138 C LEU A 855 31.240 11.558 -8.697 1.00 37.59 A C +ATOM 139 O LEU A 855 30.094 11.545 -8.294 1.00 42.31 A O +ATOM 140 CB LEU A 855 32.799 9.926 -7.495 1.00 33.26 A C +ATOM 141 CG LEU A 855 33.482 8.556 -7.321 1.00 31.61 A C +ATOM 142 CD1 LEU A 855 34.253 8.571 -5.999 1.00 31.37 A C +ATOM 143 CD2 LEU A 855 32.634 7.289 -7.382 1.00 29.18 A C +ATOM 144 N GLY A 856 31.841 12.679 -9.060 1.00 35.43 A N +ATOM 145 CA GLY A 856 31.040 13.922 -9.210 1.00 33.10 A C +ATOM 146 C GLY A 856 31.919 15.046 -9.652 1.00 38.29 A C +ATOM 147 O GLY A 856 33.139 14.884 -9.666 1.00 33.51 A O +ATOM 148 N LYS A 857 31.301 16.195 -9.973 1.00 35.74 A N +ATOM 149 CA LYS A 857 31.921 17.373 -10.562 1.00 42.72 A C +ATOM 150 C LYS A 857 31.187 18.563 -9.999 1.00 48.02 A C +ATOM 151 O LYS A 857 29.995 18.444 -9.673 1.00 49.51 A O +ATOM 152 CB LYS A 857 31.666 17.446 -12.063 1.00 44.88 A C +ATOM 153 CG LYS A 857 32.535 16.546 -12.880 1.00 51.28 A C +ATOM 154 CD LYS A 857 32.236 16.724 -14.350 1.00 54.03 A C +ATOM 155 CE LYS A 857 33.528 16.590 -15.133 1.00 59.37 A C +ATOM 156 NZ LYS A 857 33.328 16.791 -16.584 1.00 63.54 A N1+ +ATOM 157 N GLY A 858 31.899 19.653 -9.801 1.00 46.41 A N +ATOM 158 CA GLY A 858 31.295 20.927 -9.564 1.00 54.14 A C +ATOM 159 C GLY A 858 32.222 22.074 -9.824 1.00 58.08 A C +ATOM 160 O GLY A 858 33.324 22.078 -9.343 1.00 60.31 A O +ATOM 161 N ASN A 859 31.771 23.095 -10.517 1.00 62.33 A N +ATOM 162 CA ASN A 859 32.593 24.267 -10.577 1.00 58.08 A C +ATOM 163 C ASN A 859 33.982 23.889 -11.038 1.00 61.41 A C +ATOM 164 O ASN A 859 34.120 23.390 -12.123 1.00 67.50 A O +ATOM 165 CB ASN A 859 32.573 25.029 -9.277 0.70 63.12 A C +ATOM 166 CG ASN A 859 31.699 26.252 -9.363 0.70 63.92 A C +ATOM 167 ND2 ASN A 859 32.314 27.416 -9.392 0.70 61.89 A N +ATOM 168 OD1 ASN A 859 30.474 26.141 -9.440 0.70 72.23 A O +ATOM 169 N PHE A 860 35.013 24.146 -10.249 1.00 48.89 A N +ATOM 170 CA PHE A 860 36.350 23.846 -10.719 1.00 49.13 A C +ATOM 171 C PHE A 860 36.972 22.471 -10.412 1.00 46.03 A C +ATOM 172 O PHE A 860 38.078 22.246 -10.806 1.00 47.04 A O +ATOM 173 CB PHE A 860 37.333 24.996 -10.427 1.00 48.00 A C +ATOM 174 CG PHE A 860 36.941 26.313 -11.041 1.00 52.11 A C +ATOM 175 CD1 PHE A 860 37.218 26.584 -12.369 1.00 56.43 A C +ATOM 176 CD2 PHE A 860 36.306 27.274 -10.303 1.00 50.05 A C +ATOM 177 CE1 PHE A 860 36.873 27.785 -12.956 1.00 50.39 A C +ATOM 178 CE2 PHE A 860 35.945 28.473 -10.882 1.00 54.49 A C +ATOM 179 CZ PHE A 860 36.227 28.730 -12.213 1.00 49.42 A C +ATOM 180 N GLY A 861 36.287 21.567 -9.721 1.00 39.26 A N +ATOM 181 CA GLY A 861 36.837 20.207 -9.488 1.00 37.68 A C +ATOM 182 C GLY A 861 36.018 18.977 -9.879 1.00 36.18 A C +ATOM 183 O GLY A 861 34.805 19.048 -10.192 1.00 34.63 A O +ATOM 184 N SER A 862 36.672 17.826 -9.897 1.00 32.20 A N +ATOM 185 CA SER A 862 35.935 16.583 -9.989 1.00 30.87 A C +ATOM 186 C SER A 862 36.593 15.572 -9.129 1.00 31.04 A C +ATOM 187 O SER A 862 37.818 15.671 -8.855 1.00 26.69 A O +ATOM 188 CB SER A 862 35.820 16.044 -11.446 1.00 39.55 A C +ATOM 189 OG SER A 862 37.022 15.457 -11.861 1.00 39.09 A O +ATOM 190 N VAL A 863 35.799 14.566 -8.763 1.00 25.78 A N +ATOM 191 CA VAL A 863 36.270 13.433 -7.993 1.00 30.41 A C +ATOM 192 C VAL A 863 36.017 12.160 -8.754 1.00 33.58 A C +ATOM 193 O VAL A 863 34.890 11.965 -9.274 1.00 28.45 A O +ATOM 194 CB VAL A 863 35.603 13.400 -6.623 1.00 25.54 A C +ATOM 195 CG1 VAL A 863 36.104 12.209 -5.812 1.00 31.74 A C +ATOM 196 CG2 VAL A 863 35.916 14.695 -5.943 1.00 25.51 A C +ATOM 197 N GLU A 864 37.064 11.324 -8.843 1.00 29.08 A N +ATOM 198 CA GLU A 864 36.993 10.017 -9.514 1.00 30.64 A C +ATOM 199 C GLU A 864 37.364 8.939 -8.589 1.00 28.12 A C +ATOM 200 O GLU A 864 38.186 9.131 -7.683 1.00 26.94 A O +ATOM 201 CB GLU A 864 37.962 9.918 -10.749 1.00 31.57 A C +ATOM 202 CG GLU A 864 37.862 11.102 -11.676 1.00 42.08 A C +ATOM 203 CD GLU A 864 39.043 11.255 -12.633 1.00 46.09 A C +ATOM 204 OE1 GLU A 864 40.199 10.801 -12.335 1.00 52.51 A O +ATOM 205 OE2 GLU A 864 38.787 11.892 -13.674 1.00 56.86 A O1- +ATOM 206 N MET A 865 36.775 7.762 -8.815 1.00 25.19 A N +ATOM 207 CA MET A 865 37.194 6.535 -8.141 1.00 26.81 A C +ATOM 208 C MET A 865 38.334 5.944 -9.019 1.00 31.03 A C +ATOM 209 O MET A 865 38.168 5.800 -10.276 1.00 33.12 A O +ATOM 210 CB MET A 865 36.020 5.566 -8.107 1.00 27.18 A C +ATOM 211 CG MET A 865 36.299 4.185 -7.626 1.00 33.98 A C +ATOM 212 SD MET A 865 34.818 3.135 -7.884 1.00 43.91 A S +ATOM 213 CE MET A 865 35.001 2.029 -6.498 1.00 46.84 A C +ATOM 214 N CYS A 866 39.451 5.627 -8.379 1.00 26.91 A N +ATOM 215 CA CYS A 866 40.634 5.119 -9.083 1.00 27.29 A C +ATOM 216 C CYS A 866 41.144 3.934 -8.311 1.00 31.02 A C +ATOM 217 O CYS A 866 40.919 3.827 -7.104 1.00 29.98 A O +ATOM 218 CB CYS A 866 41.678 6.195 -9.125 1.00 25.40 A C +ATOM 219 SG CYS A 866 41.273 7.468 -10.314 1.00 32.67 A S +ATOM 220 N ARG A 867 41.765 2.983 -9.003 1.00 31.57 A N +ATOM 221 CA ARG A 867 42.533 1.997 -8.300 1.00 27.16 A C +ATOM 222 C ARG A 867 44.028 2.428 -8.308 1.00 30.20 A C +ATOM 223 O ARG A 867 44.585 2.753 -9.407 1.00 26.94 A O +ATOM 224 CB ARG A 867 42.336 0.620 -8.909 1.00 30.93 A C +ATOM 225 CG ARG A 867 42.905 -0.435 -8.014 1.00 27.63 A C +ATOM 226 CD ARG A 867 42.723 -1.803 -8.658 1.00 32.19 A C +ATOM 227 NE ARG A 867 41.311 -2.188 -8.833 1.00 33.41 A N +ATOM 228 CZ ARG A 867 40.552 -2.729 -7.857 1.00 30.33 A C +ATOM 229 NH1 ARG A 867 41.028 -2.923 -6.623 1.00 29.52 A N1+ +ATOM 230 NH2 ARG A 867 39.302 -3.085 -8.123 1.00 31.41 A N +ATOM 231 N TYR A 868 44.654 2.435 -7.123 1.00 27.50 A N +ATOM 232 CA TYR A 868 46.099 2.690 -7.036 1.00 32.64 A C +ATOM 233 C TYR A 868 46.750 1.347 -7.202 1.00 30.89 A C +ATOM 234 O TYR A 868 46.793 0.560 -6.256 1.00 30.45 A O +ATOM 235 CB TYR A 868 46.592 3.324 -5.708 1.00 28.50 A C +ATOM 236 CG TYR A 868 48.047 3.735 -5.847 1.00 29.71 A C +ATOM 237 CD1 TYR A 868 48.444 4.564 -6.888 1.00 33.66 A C +ATOM 238 CD2 TYR A 868 49.024 3.275 -4.960 1.00 31.64 A C +ATOM 239 CE1 TYR A 868 49.782 4.958 -7.023 1.00 38.88 A C +ATOM 240 CE2 TYR A 868 50.371 3.635 -5.091 1.00 33.77 A C +ATOM 241 CZ TYR A 868 50.757 4.474 -6.113 1.00 40.94 A C +ATOM 242 OH TYR A 868 52.111 4.864 -6.249 1.00 42.07 A O +ATOM 243 N ASP A 869 47.199 1.061 -8.426 1.00 29.96 A N +ATOM 244 CA ASP A 869 47.556 -0.294 -8.747 1.00 30.65 A C +ATOM 245 C ASP A 869 49.017 -0.449 -9.265 1.00 36.86 A C +ATOM 246 O ASP A 869 49.247 -0.787 -10.441 1.00 36.59 A O +ATOM 247 CB ASP A 869 46.554 -0.772 -9.775 1.00 32.20 A C +ATOM 248 CG ASP A 869 46.567 -2.297 -9.929 1.00 35.37 A C +ATOM 249 OD1 ASP A 869 46.723 -2.994 -8.921 1.00 31.69 A O +ATOM 250 OD2 ASP A 869 46.449 -2.762 -11.082 1.00 33.72 A O1- +ATOM 251 N PRO A 870 49.997 -0.208 -8.394 1.00 38.21 A N +ATOM 252 CA PRO A 870 51.376 -0.252 -8.893 1.00 44.27 A C +ATOM 253 C PRO A 870 51.873 -1.676 -9.210 1.00 46.94 A C +ATOM 254 O PRO A 870 52.871 -1.791 -9.860 1.00 47.26 A O +ATOM 255 CB PRO A 870 52.194 0.397 -7.760 1.00 42.90 A C +ATOM 256 CG PRO A 870 51.369 0.155 -6.515 1.00 45.73 A C +ATOM 257 CD PRO A 870 49.923 0.019 -6.936 1.00 41.19 A C +ATOM 258 N LEU A 871 51.168 -2.729 -8.789 1.00 48.47 A N +ATOM 259 CA LEU A 871 51.479 -4.107 -9.201 1.00 49.98 A C +ATOM 260 C LEU A 871 50.806 -4.500 -10.506 1.00 49.21 A C +ATOM 261 O LEU A 871 51.050 -5.578 -11.037 1.00 52.82 A O +ATOM 262 CB LEU A 871 51.044 -5.096 -8.139 1.00 47.64 A C +ATOM 263 CG LEU A 871 51.989 -5.460 -7.018 1.00 56.58 A C +ATOM 264 CD1 LEU A 871 52.763 -4.248 -6.497 1.00 55.09 A C +ATOM 265 CD2 LEU A 871 51.122 -6.097 -5.926 1.00 59.89 A C +ATOM 266 N GLN A 872 49.930 -3.640 -10.997 1.00 43.69 A N +ATOM 267 CA GLN A 872 49.323 -3.764 -12.317 1.00 47.08 A C +ATOM 268 C GLN A 872 48.555 -5.061 -12.500 1.00 50.43 A C +ATOM 269 O GLN A 872 48.441 -5.576 -13.596 1.00 53.52 A O +ATOM 270 CB GLN A 872 50.399 -3.586 -13.407 1.00 51.38 A C +ATOM 271 CG GLN A 872 50.661 -2.148 -13.769 1.00 53.70 A C +ATOM 272 CD GLN A 872 51.990 -1.988 -14.470 1.00 65.44 A C +ATOM 273 NE2 GLN A 872 52.831 -1.126 -13.928 1.00 70.53 A N +ATOM 274 OE1 GLN A 872 52.266 -2.640 -15.484 1.00 68.12 A O +ATOM 275 N ASP A 873 48.018 -5.600 -11.417 1.00 48.94 A N +ATOM 276 CA ASP A 873 47.313 -6.862 -11.499 1.00 43.95 A C +ATOM 277 C ASP A 873 45.888 -6.660 -10.960 1.00 43.94 A C +ATOM 278 O ASP A 873 45.234 -7.611 -10.527 1.00 43.79 A O +ATOM 279 CB ASP A 873 48.071 -7.914 -10.693 1.00 44.17 A C +ATOM 280 CG ASP A 873 48.190 -7.536 -9.228 1.00 46.91 A C +ATOM 281 OD1 ASP A 873 47.743 -6.434 -8.861 1.00 40.27 A O +ATOM 282 OD2 ASP A 873 48.719 -8.335 -8.439 1.00 53.60 A O1- +ATOM 283 N ASN A 874 45.426 -5.402 -10.981 1.00 38.26 A N +ATOM 284 CA ASN A 874 44.088 -5.018 -10.537 1.00 37.33 A C +ATOM 285 C ASN A 874 43.810 -5.287 -9.089 1.00 33.76 A C +ATOM 286 O ASN A 874 42.639 -5.339 -8.726 1.00 38.02 A O +ATOM 287 CB ASN A 874 42.971 -5.702 -11.341 1.00 35.95 A C +ATOM 288 CG ASN A 874 42.852 -5.156 -12.726 1.00 52.10 A C +ATOM 289 ND2 ASN A 874 42.202 -5.919 -13.608 1.00 55.73 A N +ATOM 290 OD1 ASN A 874 43.360 -4.067 -13.021 1.00 51.47 A O +ATOM 291 N THR A 875 44.843 -5.513 -8.281 1.00 31.70 A N +ATOM 292 CA THR A 875 44.621 -5.818 -6.876 1.00 31.51 A C +ATOM 293 C THR A 875 44.797 -4.610 -5.916 1.00 34.20 A C +ATOM 294 O THR A 875 44.643 -4.795 -4.707 1.00 28.73 A O +ATOM 295 CB THR A 875 45.479 -6.991 -6.373 1.00 34.69 A C +ATOM 296 CG2 THR A 875 45.231 -8.271 -7.216 1.00 34.57 A C +ATOM 297 OG1 THR A 875 46.878 -6.614 -6.401 1.00 31.16 A O +ATOM 298 N GLY A 876 45.153 -3.424 -6.438 1.00 28.95 A N +ATOM 299 CA GLY A 876 45.632 -2.356 -5.592 1.00 32.11 A C +ATOM 300 C GLY A 876 44.433 -1.674 -4.931 1.00 35.45 A C +ATOM 301 O GLY A 876 43.260 -1.992 -5.205 1.00 31.28 A O +ATOM 302 N GLU A 877 44.733 -0.739 -4.052 1.00 32.81 A N +ATOM 303 CA GLU A 877 43.703 -0.047 -3.290 1.00 31.71 A C +ATOM 304 C GLU A 877 42.783 0.880 -4.124 1.00 29.68 A C +ATOM 305 O GLU A 877 43.267 1.697 -4.907 1.00 30.79 A O +ATOM 306 CB GLU A 877 44.376 0.754 -2.197 1.00 30.91 A C +ATOM 307 CG GLU A 877 43.323 1.376 -1.289 1.00 34.76 A C +ATOM 308 CD GLU A 877 43.934 2.110 -0.117 1.00 34.39 A C +ATOM 309 OE1 GLU A 877 45.170 2.359 -0.140 1.00 38.05 A O +ATOM 310 OE2 GLU A 877 43.149 2.425 0.798 1.00 38.83 A O1- +ATOM 311 N VAL A 878 41.459 0.791 -3.910 1.00 26.85 A N +ATOM 312 CA VAL A 878 40.576 1.744 -4.491 1.00 27.64 A C +ATOM 313 C VAL A 878 40.543 3.025 -3.649 1.00 28.35 A C +ATOM 314 O VAL A 878 40.425 2.939 -2.427 1.00 28.72 A O +ATOM 315 CB VAL A 878 39.142 1.201 -4.666 1.00 31.06 A C +ATOM 316 CG1 VAL A 878 38.234 2.365 -5.041 1.00 31.41 A C +ATOM 317 CG2 VAL A 878 39.117 0.105 -5.731 1.00 31.61 A C +ATOM 318 N VAL A 879 40.620 4.202 -4.301 1.00 25.91 A N +ATOM 319 CA VAL A 879 40.749 5.499 -3.620 1.00 24.67 A C +ATOM 320 C VAL A 879 39.893 6.499 -4.357 1.00 26.08 A C +ATOM 321 O VAL A 879 39.494 6.241 -5.501 1.00 27.03 A O +ATOM 322 CB VAL A 879 42.208 6.042 -3.558 1.00 22.54 A C +ATOM 323 CG1 VAL A 879 43.019 5.261 -2.553 1.00 21.62 A C +ATOM 324 CG2 VAL A 879 42.907 6.077 -4.928 1.00 23.89 A C +ATOM 325 N ALA A 880 39.577 7.616 -3.701 1.00 25.01 A N +ATOM 326 CA ALA A 880 38.884 8.739 -4.337 1.00 25.43 A C +ATOM 327 C ALA A 880 39.975 9.747 -4.654 1.00 25.57 A C +ATOM 328 O ALA A 880 40.867 10.016 -3.808 1.00 25.97 A O +ATOM 329 CB ALA A 880 37.879 9.348 -3.362 1.00 24.25 A C +ATOM 330 N VAL A 881 39.904 10.345 -5.830 1.00 23.07 A N +ATOM 331 CA VAL A 881 40.867 11.368 -6.256 1.00 22.37 A C +ATOM 332 C VAL A 881 40.157 12.634 -6.685 1.00 26.77 A C +ATOM 333 O VAL A 881 39.333 12.637 -7.638 1.00 28.62 A O +ATOM 334 CB VAL A 881 41.658 10.854 -7.496 1.00 22.83 A C +ATOM 335 CG1 VAL A 881 42.787 11.817 -7.900 1.00 23.70 A C +ATOM 336 CG2 VAL A 881 42.217 9.459 -7.171 1.00 21.92 A C +ATOM 337 N LYS A 882 40.466 13.722 -5.986 1.00 22.27 A N +ATOM 338 CA LYS A 882 39.996 15.011 -6.430 1.00 25.71 A C +ATOM 339 C LYS A 882 41.030 15.754 -7.260 1.00 29.49 A C +ATOM 340 O LYS A 882 42.230 15.831 -6.879 1.00 24.99 A O +ATOM 341 CB LYS A 882 39.484 15.847 -5.275 1.00 23.98 A C +ATOM 342 CG LYS A 882 38.946 17.253 -5.693 1.00 24.38 A C +ATOM 343 CD LYS A 882 38.050 17.781 -4.560 1.00 23.36 A C +ATOM 344 CE LYS A 882 37.408 19.078 -5.008 1.00 24.74 A C +ATOM 345 NZ LYS A 882 36.671 19.816 -3.957 1.00 21.86 A N1+ +ATOM 346 N LYS A 883 40.584 16.304 -8.391 1.00 25.47 A N +ATOM 347 CA LYS A 883 41.458 17.162 -9.180 1.00 31.40 A C +ATOM 348 C LYS A 883 40.665 18.333 -9.704 1.00 36.46 A C +ATOM 349 O LYS A 883 39.395 18.339 -9.641 1.00 33.08 A O +ATOM 350 CB LYS A 883 41.999 16.366 -10.383 1.00 38.56 A C +ATOM 351 CG LYS A 883 40.882 15.753 -11.219 1.00 40.20 A C +ATOM 352 CD LYS A 883 41.444 14.803 -12.288 1.00 44.55 A C +ATOM 353 CE LYS A 883 40.750 15.034 -13.617 1.00 49.69 A C +ATOM 354 NZ LYS A 883 40.527 13.766 -14.378 1.00 51.50 A N1+ +ATOM 355 N LEU A 884 41.409 19.273 -10.303 1.00 32.31 A N +ATOM 356 CA LEU A 884 40.888 20.509 -10.795 1.00 35.88 A C +ATOM 357 C LEU A 884 40.446 20.290 -12.218 1.00 37.04 A C +ATOM 358 O LEU A 884 41.073 19.530 -12.952 1.00 34.77 A O +ATOM 359 CB LEU A 884 41.959 21.605 -10.752 1.00 39.13 A C +ATOM 360 CG LEU A 884 42.275 22.185 -9.372 1.00 36.57 A C +ATOM 361 CD1 LEU A 884 43.130 23.411 -9.549 1.00 43.51 A C +ATOM 362 CD2 LEU A 884 41.001 22.561 -8.623 1.00 42.65 A C +ATOM 363 N GLN A 885 39.344 20.918 -12.602 1.00 36.34 A N +ATOM 364 CA GLN A 885 38.925 20.814 -14.006 1.00 46.36 A C +ATOM 365 C GLN A 885 39.637 21.861 -14.832 1.00 51.26 A C +ATOM 366 O GLN A 885 40.061 21.555 -15.942 1.00 54.01 A O +ATOM 367 CB GLN A 885 37.423 20.922 -14.195 1.00 46.57 A C +ATOM 368 CG GLN A 885 36.632 19.787 -13.588 1.00 55.13 A C +ATOM 369 CD GLN A 885 35.151 19.990 -13.795 1.00 62.36 A C +ATOM 370 NE2 GLN A 885 34.422 20.286 -12.726 1.00 60.45 A N +ATOM 371 OE1 GLN A 885 34.672 19.900 -14.917 1.00 66.00 A O +ATOM 372 N HIS A 886 39.742 23.089 -14.318 1.00 52.14 A N +ATOM 373 CA HIS A 886 40.538 24.160 -14.986 1.00 56.66 A C +ATOM 374 C HIS A 886 41.610 24.559 -14.053 1.00 59.99 A C +ATOM 375 O HIS A 886 41.415 25.384 -13.147 1.00 49.74 A O +ATOM 376 CB HIS A 886 39.670 25.329 -15.409 1.00 53.55 A C +ATOM 377 CG HIS A 886 38.471 24.878 -16.199 1.00 60.98 A C +ATOM 378 CD2 HIS A 886 38.290 24.720 -17.568 1.00 58.55 A C +ATOM 379 ND1 HIS A 886 37.338 24.409 -15.601 1.00 62.13 A N +ATOM 380 CE1 HIS A 886 36.479 24.000 -16.542 1.00 57.61 A C +ATOM 381 NE2 HIS A 886 37.053 24.203 -17.750 1.00 55.46 A N +ATOM 382 N SER A 887 42.744 23.882 -14.224 1.00 62.54 A N +ATOM 383 CA SER A 887 43.870 24.041 -13.308 1.00 63.97 A C +ATOM 384 C SER A 887 44.713 25.273 -13.659 1.00 67.41 A C +ATOM 385 O SER A 887 45.907 25.184 -13.979 1.00 72.15 A O +ATOM 386 CB SER A 887 44.685 22.748 -13.180 1.00 63.02 A C +ATOM 387 OG SER A 887 44.763 22.057 -14.406 1.00 63.21 A O +ATOM 388 N THR A 888 44.028 26.419 -13.584 1.00 67.35 A N +ATOM 389 CA THR A 888 44.599 27.737 -13.708 1.00 61.81 A C +ATOM 390 C THR A 888 45.373 28.071 -12.435 1.00 61.50 A C +ATOM 391 O THR A 888 45.093 27.546 -11.349 1.00 55.04 A O +ATOM 392 CB THR A 888 43.484 28.788 -13.889 1.00 62.17 A C +ATOM 393 CG2 THR A 888 42.463 28.341 -14.962 1.00 61.14 A C +ATOM 394 OG1 THR A 888 42.821 29.001 -12.634 1.00 64.57 A O +ATOM 395 N GLU A 889 46.326 28.973 -12.572 1.00 59.11 A N +ATOM 396 CA GLU A 889 47.180 29.370 -11.468 1.00 59.03 A C +ATOM 397 C GLU A 889 46.474 29.672 -10.161 1.00 54.37 A C +ATOM 398 O GLU A 889 46.898 29.189 -9.106 1.00 48.78 A O +ATOM 399 CB GLU A 889 48.048 30.561 -11.870 1.00 61.55 A C +ATOM 400 CG GLU A 889 49.223 30.154 -12.746 1.00 76.14 A C +ATOM 401 CD GLU A 889 49.993 28.957 -12.178 1.00 84.77 A C +ATOM 402 OE1 GLU A 889 50.362 28.972 -10.973 1.00 85.03 A O +ATOM 403 OE2 GLU A 889 50.224 27.990 -12.938 1.00 87.32 A O1- +ATOM 404 N GLU A 890 45.426 30.489 -10.209 1.00 51.63 A N +ATOM 405 CA GLU A 890 44.758 30.930 -8.989 1.00 50.94 A C +ATOM 406 C GLU A 890 44.023 29.775 -8.312 1.00 50.94 A C +ATOM 407 O GLU A 890 43.964 29.713 -7.075 1.00 50.13 A O +ATOM 408 CB GLU A 890 43.781 32.061 -9.280 1.00 58.00 A C +ATOM 409 CG GLU A 890 42.990 32.484 -8.043 1.00 76.00 A C +ATOM 410 CD GLU A 890 41.774 33.349 -8.356 1.00 85.09 A C +ATOM 411 OE1 GLU A 890 41.801 34.071 -9.373 1.00 83.03 A O +ATOM 412 OE2 GLU A 890 40.789 33.309 -7.582 1.00 89.10 A O1- +ATOM 413 N HIS A 891 43.478 28.873 -9.134 1.00 46.67 A N +ATOM 414 CA HIS A 891 42.771 27.678 -8.659 1.00 46.83 A C +ATOM 415 C HIS A 891 43.690 26.626 -8.098 1.00 37.13 A C +ATOM 416 O HIS A 891 43.353 25.957 -7.139 1.00 30.42 A O +ATOM 417 CB HIS A 891 41.864 27.110 -9.737 1.00 53.18 A C +ATOM 418 CG HIS A 891 40.764 28.067 -10.115 1.00 69.27 A C +ATOM 419 CD2 HIS A 891 39.687 28.567 -9.364 1.00 75.95 A C +ATOM 420 ND1 HIS A 891 40.729 28.701 -11.309 1.00 74.98 A N +ATOM 421 CE1 HIS A 891 39.666 29.540 -11.338 1.00 77.10 A C +ATOM 422 NE2 HIS A 891 39.030 29.455 -10.144 1.00 77.36 A N +ATOM 423 N LEU A 892 44.881 26.517 -8.656 1.00 35.87 A N +ATOM 424 CA LEU A 892 45.865 25.621 -8.090 1.00 37.82 A C +ATOM 425 C LEU A 892 46.254 26.067 -6.678 1.00 30.17 A C +ATOM 426 O LEU A 892 46.440 25.239 -5.806 1.00 33.64 A O +ATOM 427 CB LEU A 892 47.057 25.459 -9.037 1.00 36.86 A C +ATOM 428 CG LEU A 892 46.827 24.263 -9.948 1.00 44.76 A C +ATOM 429 CD1 LEU A 892 47.767 24.282 -11.143 1.00 48.36 A C +ATOM 430 CD2 LEU A 892 47.021 22.958 -9.184 1.00 54.18 A C +ATOM 431 N ARG A 893 46.436 27.373 -6.466 1.00 35.01 A N +ATOM 432 CA ARG A 893 46.755 27.915 -5.141 1.00 35.54 A C +ATOM 433 C ARG A 893 45.598 27.695 -4.167 1.00 36.85 A C +ATOM 434 O ARG A 893 45.824 27.315 -2.999 1.00 34.12 A O +ATOM 435 CB ARG A 893 47.057 29.435 -5.199 1.00 40.31 A C +ATOM 436 CG ARG A 893 48.450 29.709 -5.726 1.00 49.27 A C +ATOM 437 CD ARG A 893 48.813 31.191 -5.814 1.00 54.10 A C +ATOM 438 NE ARG A 893 49.994 31.233 -6.677 1.00 70.58 A N +ATOM 439 CZ ARG A 893 50.010 31.667 -7.941 1.00 77.75 A C +ATOM 440 NH1 ARG A 893 48.908 32.188 -8.492 1.00 78.25 A N1+ +ATOM 441 NH2 ARG A 893 51.145 31.599 -8.654 1.00 67.49 A N +ATOM 442 N ASP A 894 44.358 27.963 -4.606 1.00 29.88 A N +ATOM 443 CA ASP A 894 43.192 27.684 -3.729 1.00 29.55 A C +ATOM 444 C ASP A 894 43.168 26.202 -3.409 1.00 25.19 A C +ATOM 445 O ASP A 894 42.944 25.817 -2.266 1.00 32.39 A O +ATOM 446 CB ASP A 894 41.827 28.092 -4.384 1.00 31.03 A C +ATOM 447 CG ASP A 894 41.699 29.608 -4.611 1.00 44.35 A C +ATOM 448 OD1 ASP A 894 42.371 30.371 -3.888 1.00 40.32 A O +ATOM 449 OD2 ASP A 894 40.915 30.032 -5.492 1.00 48.93 A O1- +ATOM 450 N PHE A 895 43.341 25.373 -4.425 1.00 22.38 A N +ATOM 451 CA PHE A 895 43.279 23.882 -4.202 1.00 22.55 A C +ATOM 452 C PHE A 895 44.386 23.333 -3.270 1.00 23.55 A C +ATOM 453 O PHE A 895 44.167 22.441 -2.412 1.00 21.01 A O +ATOM 454 CB PHE A 895 43.367 23.163 -5.543 1.00 25.76 A C +ATOM 455 CG PHE A 895 42.986 21.698 -5.479 1.00 25.75 A C +ATOM 456 CD1 PHE A 895 41.877 21.256 -4.729 1.00 27.85 A C +ATOM 457 CD2 PHE A 895 43.699 20.775 -6.214 1.00 27.11 A C +ATOM 458 CE1 PHE A 895 41.530 19.895 -4.696 1.00 28.90 A C +ATOM 459 CE2 PHE A 895 43.377 19.422 -6.178 1.00 30.18 A C +ATOM 460 CZ PHE A 895 42.292 18.967 -5.415 1.00 29.54 A C +ATOM 461 N GLU A 896 45.592 23.863 -3.422 1.00 24.23 A N +ATOM 462 CA GLU A 896 46.682 23.473 -2.483 1.00 25.54 A C +ATOM 463 C GLU A 896 46.301 23.887 -1.016 1.00 22.19 A C +ATOM 464 O GLU A 896 46.547 23.153 -0.110 1.00 25.90 A O +ATOM 465 CB GLU A 896 48.026 24.036 -2.960 1.00 31.09 A C +ATOM 466 CG GLU A 896 49.214 23.569 -2.128 1.00 36.21 A C +ATOM 467 CD GLU A 896 50.509 23.554 -2.946 1.00 43.33 A C +ATOM 468 OE1 GLU A 896 50.559 24.368 -3.903 1.00 42.78 A O +ATOM 469 OE2 GLU A 896 51.431 22.715 -2.652 1.00 40.45 A O1- +ATOM 470 N ARG A 897 45.658 25.019 -0.806 1.00 23.50 A N +ATOM 471 CA ARG A 897 45.159 25.335 0.562 1.00 26.11 A C +ATOM 472 C ARG A 897 44.039 24.411 1.014 1.00 23.46 A C +ATOM 473 O ARG A 897 43.928 24.054 2.214 1.00 22.99 A O +ATOM 474 CB ARG A 897 44.631 26.785 0.612 1.00 30.49 A C +ATOM 475 CG ARG A 897 45.659 27.875 0.274 1.00 39.93 A C +ATOM 476 CD ARG A 897 45.177 29.224 0.780 1.00 54.29 A C +ATOM 477 NE ARG A 897 44.570 29.024 2.119 1.00 67.56 A N +ATOM 478 CZ ARG A 897 44.646 29.859 3.160 1.00 67.49 A C +ATOM 479 NH1 ARG A 897 45.289 31.022 3.080 1.00 69.30 A N1+ +ATOM 480 NH2 ARG A 897 44.055 29.529 4.301 1.00 68.66 A N +ATOM 481 N GLU A 898 43.175 24.025 0.058 1.00 22.77 A N +ATOM 482 CA GLU A 898 42.106 23.040 0.367 1.00 21.83 A C +ATOM 483 C GLU A 898 42.740 21.716 0.772 1.00 24.65 A C +ATOM 484 O GLU A 898 42.323 21.041 1.727 1.00 21.39 A O +ATOM 485 CB GLU A 898 41.175 22.839 -0.870 1.00 23.62 A C +ATOM 486 CG GLU A 898 40.209 21.647 -0.708 1.00 21.59 A C +ATOM 487 CD GLU A 898 39.352 21.443 -1.964 1.00 20.18 A C +ATOM 488 OE1 GLU A 898 39.365 22.330 -2.827 1.00 24.41 A O +ATOM 489 OE2 GLU A 898 38.684 20.425 -2.037 1.00 24.24 A O1- +ATOM 490 N ILE A 899 43.815 21.321 0.087 1.00 26.42 A N +ATOM 491 CA ILE A 899 44.473 20.097 0.487 1.00 22.73 A C +ATOM 492 C ILE A 899 45.056 20.169 1.920 1.00 23.04 A C +ATOM 493 O ILE A 899 44.945 19.183 2.662 1.00 22.17 A O +ATOM 494 CB ILE A 899 45.541 19.657 -0.540 1.00 23.49 A C +ATOM 495 CG1 ILE A 899 44.884 19.165 -1.840 1.00 23.52 A C +ATOM 496 CG2 ILE A 899 46.394 18.539 0.011 1.00 25.66 A C +ATOM 497 CD1 ILE A 899 45.784 19.161 -3.077 1.00 24.30 A C +ATOM 498 N GLU A 900 45.709 21.290 2.254 1.00 23.19 A N +ATOM 499 CA GLU A 900 46.271 21.464 3.623 1.00 23.86 A C +ATOM 500 C GLU A 900 45.144 21.484 4.654 1.00 22.70 A C +ATOM 501 O GLU A 900 45.298 21.039 5.783 1.00 20.52 A O +ATOM 502 CB GLU A 900 46.968 22.819 3.719 1.00 23.23 A C +ATOM 503 CG GLU A 900 48.306 22.850 2.937 1.00 30.25 A C +ATOM 504 CD GLU A 900 49.315 21.774 3.410 1.00 37.08 A C +ATOM 505 OE1 GLU A 900 49.402 21.421 4.636 1.00 34.05 A O +ATOM 506 OE2 GLU A 900 50.042 21.208 2.550 1.00 30.33 A O1- +ATOM 507 N ILE A 901 44.025 22.083 4.276 1.00 21.56 A N +ATOM 508 CA ILE A 901 42.821 22.004 5.158 1.00 21.75 A C +ATOM 509 C ILE A 901 42.486 20.577 5.518 1.00 20.86 A C +ATOM 510 O ILE A 901 42.520 20.189 6.692 1.00 22.01 A O +ATOM 511 CB ILE A 901 41.599 22.829 4.608 1.00 22.83 A C +ATOM 512 CG1 ILE A 901 41.900 24.317 4.782 1.00 24.96 A C +ATOM 513 CG2 ILE A 901 40.280 22.330 5.280 1.00 21.94 A C +ATOM 514 CD1 ILE A 901 41.103 25.268 3.893 1.00 21.70 A C +ATOM 515 N LEU A 902 42.290 19.754 4.512 1.00 22.33 A N +ATOM 516 CA LEU A 902 41.870 18.386 4.730 1.00 21.57 A C +ATOM 517 C LEU A 902 42.926 17.551 5.464 1.00 24.72 A C +ATOM 518 O LEU A 902 42.632 16.824 6.384 1.00 22.67 A O +ATOM 519 CB LEU A 902 41.375 17.725 3.437 1.00 21.62 A C +ATOM 520 CG LEU A 902 40.930 16.263 3.647 1.00 27.31 A C +ATOM 521 CD1 LEU A 902 39.600 16.315 4.413 1.00 26.25 A C +ATOM 522 CD2 LEU A 902 40.731 15.620 2.275 1.00 26.12 A C +ATOM 523 N LYS A 903 44.178 17.694 5.071 1.00 23.28 A N +ATOM 524 CA LYS A 903 45.283 17.012 5.764 1.00 24.40 A C +ATOM 525 C LYS A 903 45.338 17.305 7.294 1.00 27.55 A C +ATOM 526 O LYS A 903 45.707 16.445 8.109 1.00 28.87 A O +ATOM 527 CB LYS A 903 46.547 17.525 4.993 1.00 27.10 A C +ATOM 528 CG LYS A 903 47.879 17.004 5.472 1.00 34.95 A C +ATOM 529 CD LYS A 903 48.985 17.019 4.358 1.00 32.31 A C +ATOM 530 CE LYS A 903 49.187 18.304 3.638 1.00 39.86 A C +ATOM 531 NZ LYS A 903 50.583 18.453 3.036 1.00 36.81 A N1+ +ATOM 532 N SER A 904 44.993 18.528 7.670 1.00 26.11 A N +ATOM 533 CA SER A 904 44.994 18.989 9.089 1.00 27.29 A C +ATOM 534 C SER A 904 43.816 18.434 9.920 1.00 27.56 A C +ATOM 535 O SER A 904 43.773 18.566 11.165 1.00 24.96 A O +ATOM 536 CB SER A 904 44.958 20.528 9.079 1.00 30.30 A C +ATOM 537 OG SER A 904 43.618 21.071 8.880 1.00 29.11 A O +ATOM 538 N LEU A 905 42.849 17.810 9.255 1.00 23.88 A N +ATOM 539 CA LEU A 905 41.616 17.338 9.923 1.00 24.44 A C +ATOM 540 C LEU A 905 41.714 15.860 10.168 1.00 25.79 A C +ATOM 541 O LEU A 905 41.956 15.077 9.208 1.00 24.33 A O +ATOM 542 CB LEU A 905 40.331 17.683 9.065 1.00 20.39 A C +ATOM 543 CG LEU A 905 40.132 19.213 8.806 1.00 22.32 A C +ATOM 544 CD1 LEU A 905 38.983 19.371 7.822 1.00 21.74 A C +ATOM 545 CD2 LEU A 905 39.682 19.907 10.098 1.00 24.98 A C +ATOM 546 N GLN A 906 41.559 15.409 11.415 1.00 23.43 A N +ATOM 547 CA GLN A 906 41.493 13.976 11.637 1.00 25.32 A C +ATOM 548 C GLN A 906 40.316 13.758 12.539 1.00 28.44 A C +ATOM 549 O GLN A 906 40.398 14.064 13.754 1.00 28.55 A O +ATOM 550 CB GLN A 906 42.738 13.446 12.370 1.00 36.15 A C +ATOM 551 CG GLN A 906 44.027 13.454 11.547 1.00 47.18 A C +ATOM 552 CD GLN A 906 45.257 13.793 12.403 1.00 56.92 A C +ATOM 553 NE2 GLN A 906 45.611 12.894 13.324 1.00 67.27 A N +ATOM 554 OE1 GLN A 906 45.870 14.860 12.247 1.00 63.10 A O +ATOM 555 N HIS A 907 39.221 13.215 11.992 1.00 26.64 A N +ATOM 556 CA HIS A 907 38.018 13.083 12.843 1.00 25.23 A C +ATOM 557 C HIS A 907 37.216 11.968 12.267 1.00 25.39 A C +ATOM 558 O HIS A 907 37.227 11.784 11.062 1.00 25.30 A O +ATOM 559 CB HIS A 907 37.247 14.392 12.850 1.00 23.87 A C +ATOM 560 CG HIS A 907 36.042 14.386 13.793 1.00 24.46 A C +ATOM 561 CD2 HIS A 907 35.899 14.825 15.117 1.00 24.87 A C +ATOM 562 ND1 HIS A 907 34.866 13.855 13.433 1.00 25.08 A N +ATOM 563 CE1 HIS A 907 33.967 13.953 14.473 1.00 24.68 A C +ATOM 564 NE2 HIS A 907 34.599 14.596 15.491 1.00 24.21 A N +ATOM 565 N ASP A 908 36.505 11.216 13.095 1.00 23.45 A N +ATOM 566 CA ASP A 908 35.680 10.074 12.571 1.00 26.92 A C +ATOM 567 C ASP A 908 34.682 10.444 11.477 1.00 24.14 A C +ATOM 568 O ASP A 908 34.347 9.609 10.634 1.00 24.35 A O +ATOM 569 CB ASP A 908 34.838 9.436 13.684 1.00 31.60 A C +ATOM 570 CG ASP A 908 35.694 8.687 14.733 1.00 40.67 A C +ATOM 571 OD1 ASP A 908 36.749 8.144 14.410 1.00 37.17 A O +ATOM 572 OD2 ASP A 908 35.293 8.673 15.902 1.00 42.10 A O1- +ATOM 573 N ASN A 909 34.173 11.679 11.545 1.00 24.08 A N +ATOM 574 CA ASN A 909 33.157 12.160 10.556 1.00 24.82 A C +ATOM 575 C ASN A 909 33.684 13.182 9.589 1.00 22.98 A C +ATOM 576 O ASN A 909 32.933 14.006 9.133 1.00 20.37 A O +ATOM 577 CB ASN A 909 31.925 12.733 11.337 1.00 20.86 A C +ATOM 578 CG ASN A 909 31.473 11.748 12.431 1.00 26.58 A C +ATOM 579 ND2 ASN A 909 31.010 10.599 12.018 1.00 25.45 A N +ATOM 580 OD1 ASN A 909 31.594 12.019 13.622 1.00 26.32 A O +ATOM 581 N ILE A 910 35.001 13.155 9.311 1.00 20.86 A N +ATOM 582 CA ILE A 910 35.569 13.899 8.179 1.00 20.14 A C +ATOM 583 C ILE A 910 36.310 12.877 7.291 1.00 23.71 A C +ATOM 584 O ILE A 910 37.011 12.027 7.803 1.00 23.26 A O +ATOM 585 CB ILE A 910 36.519 15.005 8.713 1.00 21.79 A C +ATOM 586 CG1 ILE A 910 35.624 16.071 9.476 1.00 22.82 A C +ATOM 587 CG2 ILE A 910 37.393 15.625 7.573 1.00 19.94 A C +ATOM 588 CD1 ILE A 910 36.412 17.237 9.931 1.00 24.48 A C +ATOM 589 N VAL A 911 36.073 12.922 5.988 1.00 22.99 A N +ATOM 590 CA VAL A 911 36.729 11.979 5.070 1.00 23.15 A C +ATOM 591 C VAL A 911 38.300 12.056 5.250 1.00 21.53 A C +ATOM 592 O VAL A 911 38.886 13.169 5.454 1.00 21.03 A O +ATOM 593 CB VAL A 911 36.246 12.225 3.592 1.00 22.85 A C +ATOM 594 CG1 VAL A 911 36.742 13.561 3.005 1.00 22.45 A C +ATOM 595 CG2 VAL A 911 36.594 11.050 2.698 1.00 21.37 A C +ATOM 596 N LYS A 912 38.923 10.896 5.193 1.00 22.63 A N +ATOM 597 CA LYS A 912 40.363 10.714 5.434 1.00 23.43 A C +ATOM 598 C LYS A 912 41.212 11.052 4.215 1.00 26.53 A C +ATOM 599 O LYS A 912 41.039 10.488 3.118 1.00 24.51 A O +ATOM 600 CB LYS A 912 40.658 9.276 5.899 1.00 25.89 A C +ATOM 601 CG LYS A 912 40.061 8.927 7.247 1.00 29.56 A C +ATOM 602 CD LYS A 912 40.226 7.436 7.580 1.00 31.48 A C +ATOM 603 CE LYS A 912 40.114 7.328 9.094 1.00 33.89 A C +ATOM 604 NZ LYS A 912 39.811 5.908 9.347 1.00 45.99 A N1+ +ATOM 605 N TYR A 913 42.072 12.035 4.418 1.00 26.31 A N +ATOM 606 CA TYR A 913 43.173 12.358 3.530 1.00 25.04 A C +ATOM 607 C TYR A 913 44.133 11.159 3.470 1.00 25.11 A C +ATOM 608 O TYR A 913 44.504 10.602 4.532 1.00 23.59 A O +ATOM 609 CB TYR A 913 43.901 13.611 4.070 1.00 23.90 A C +ATOM 610 CG TYR A 913 45.269 13.864 3.412 1.00 24.60 A C +ATOM 611 CD1 TYR A 913 45.384 14.619 2.246 1.00 26.96 A C +ATOM 612 CD2 TYR A 913 46.436 13.394 4.024 1.00 28.83 A C +ATOM 613 CE1 TYR A 913 46.610 14.843 1.648 1.00 28.18 A C +ATOM 614 CE2 TYR A 913 47.678 13.608 3.442 1.00 32.17 A C +ATOM 615 CZ TYR A 913 47.761 14.308 2.261 1.00 30.43 A C +ATOM 616 OH TYR A 913 49.006 14.510 1.694 1.00 36.10 A O +ATOM 617 N LYS A 914 44.586 10.785 2.260 1.00 22.51 A N +ATOM 618 CA LYS A 914 45.629 9.757 2.127 1.00 23.38 A C +ATOM 619 C LYS A 914 46.926 10.310 1.580 1.00 25.76 A C +ATOM 620 O LYS A 914 47.983 9.854 1.951 1.00 26.48 A O +ATOM 621 CB LYS A 914 45.175 8.639 1.183 1.00 25.50 A C +ATOM 622 CG LYS A 914 44.057 7.804 1.743 1.00 31.64 A C +ATOM 623 CD LYS A 914 43.838 6.655 0.755 1.00 38.04 A C +ATOM 624 CE LYS A 914 43.275 5.487 1.509 1.00 40.86 A C +ATOM 625 NZ LYS A 914 44.374 4.645 2.021 1.00 42.73 A N1+ +ATOM 626 N GLY A 915 46.851 11.323 0.746 1.00 23.74 A N +ATOM 627 CA GLY A 915 48.058 11.820 0.107 1.00 28.37 A C +ATOM 628 C GLY A 915 47.831 12.702 -1.077 1.00 33.78 A C +ATOM 629 O GLY A 915 46.674 13.172 -1.346 1.00 29.58 A O +ATOM 630 N VAL A 916 48.924 12.946 -1.820 1.00 30.45 A N +ATOM 631 CA VAL A 916 48.815 13.768 -3.000 1.00 29.63 A C +ATOM 632 C VAL A 916 49.516 13.105 -4.191 1.00 33.88 A C +ATOM 633 O VAL A 916 50.358 12.211 -4.051 1.00 32.63 A O +ATOM 634 CB VAL A 916 49.320 15.186 -2.778 1.00 30.65 A C +ATOM 635 CG1 VAL A 916 48.464 15.892 -1.756 1.00 29.51 A C +ATOM 636 CG2 VAL A 916 50.744 15.151 -2.259 1.00 36.80 A C +ATOM 637 N CYS A 917 49.145 13.534 -5.370 1.00 30.69 A N +ATOM 638 CA CYS A 917 49.786 13.017 -6.573 1.00 35.97 A C +ATOM 639 C CYS A 917 50.277 14.249 -7.305 1.00 30.21 A C +ATOM 640 O CYS A 917 49.494 15.193 -7.554 1.00 36.97 A O +ATOM 641 CB CYS A 917 48.759 12.138 -7.350 1.00 38.48 A C +ATOM 642 SG CYS A 917 49.277 11.705 -8.996 1.00 54.02 A S +ATOM 643 N TYR A 918 51.585 14.349 -7.557 1.00 31.36 A N +ATOM 644 CA TYR A 918 52.148 15.471 -8.377 1.00 31.65 A C +ATOM 645 C TYR A 918 52.540 15.017 -9.799 1.00 33.41 A C +ATOM 646 O TYR A 918 53.047 13.918 -10.003 1.00 34.38 A O +ATOM 647 CB TYR A 918 53.436 16.036 -7.766 1.00 33.68 A C +ATOM 648 CG TYR A 918 53.280 16.584 -6.350 1.00 29.75 A C +ATOM 649 CD1 TYR A 918 53.393 15.727 -5.258 1.00 27.22 A C +ATOM 650 CD2 TYR A 918 53.051 17.931 -6.126 1.00 27.08 A C +ATOM 651 CE1 TYR A 918 53.313 16.193 -3.955 1.00 29.15 A C +ATOM 652 CE2 TYR A 918 52.925 18.410 -4.826 1.00 30.25 A C +ATOM 653 CZ TYR A 918 53.080 17.525 -3.750 1.00 27.63 A C +ATOM 654 OH TYR A 918 52.951 17.968 -2.441 1.00 34.29 A O +ATOM 655 N SER A 919 52.258 15.820 -10.801 1.00 43.13 A N +ATOM 656 CA SER A 919 52.539 15.328 -12.179 1.00 44.96 A C +ATOM 657 C SER A 919 53.750 16.116 -12.613 1.00 43.93 A C +ATOM 658 O SER A 919 53.875 17.271 -12.164 1.00 44.93 A O +ATOM 659 CB SER A 919 51.382 15.671 -13.101 1.00 49.89 A C +ATOM 660 OG SER A 919 51.476 17.051 -13.377 1.00 52.13 A O +ATOM 661 N ARG A 923 52.863 21.463 -12.719 1.00 50.10 A N +ATOM 662 CA ARG A 923 52.662 21.044 -11.320 1.00 54.49 A C +ATOM 663 C ARG A 923 51.174 20.918 -11.012 1.00 59.03 A C +ATOM 664 O ARG A 923 50.635 21.706 -10.212 1.00 64.83 A O +ATOM 665 CB ARG A 923 53.324 22.031 -10.329 1.00 46.73 A C +ATOM 666 CG ARG A 923 53.243 21.614 -8.848 1.00 41.32 A C +ATOM 667 CD ARG A 923 54.011 22.612 -8.007 1.00 40.44 A C +ATOM 668 NE ARG A 923 54.121 22.311 -6.572 1.00 38.05 A N +ATOM 669 CZ ARG A 923 53.280 22.733 -5.619 1.00 40.93 A C +ATOM 670 NH1 ARG A 923 52.178 23.420 -5.945 1.00 39.95 A N1+ +ATOM 671 NH2 ARG A 923 53.545 22.473 -4.340 1.00 38.33 A N +ATOM 672 N ASN A 924 50.510 19.951 -11.653 1.00 55.01 A N +ATOM 673 CA ASN A 924 49.092 19.682 -11.342 1.00 54.74 A C +ATOM 674 C ASN A 924 49.042 18.790 -10.109 1.00 49.06 A C +ATOM 675 O ASN A 924 50.007 18.096 -9.818 1.00 53.16 A O +ATOM 676 CB ASN A 924 48.357 19.008 -12.503 1.00 49.96 A C +ATOM 677 CG ASN A 924 46.834 19.174 -12.409 1.00 56.14 A C +ATOM 678 ND2 ASN A 924 46.100 18.150 -12.830 1.00 55.88 A N +ATOM 679 OD1 ASN A 924 46.328 20.213 -11.960 1.00 55.17 A O +ATOM 680 N LEU A 925 47.911 18.790 -9.412 1.00 46.03 A N +ATOM 681 CA LEU A 925 47.829 18.223 -8.067 1.00 40.56 A C +ATOM 682 C LEU A 925 46.588 17.380 -7.992 1.00 31.94 A C +ATOM 683 O LEU A 925 45.531 17.842 -8.396 1.00 32.46 A O +ATOM 684 CB LEU A 925 47.671 19.352 -7.044 1.00 45.03 A C +ATOM 685 CG LEU A 925 48.894 20.092 -6.564 1.00 56.44 A C +ATOM 686 CD1 LEU A 925 48.436 21.243 -5.677 1.00 45.31 A C +ATOM 687 CD2 LEU A 925 49.753 19.090 -5.808 1.00 53.10 A C +ATOM 688 N LYS A 926 46.705 16.146 -7.529 1.00 29.35 A N +ATOM 689 CA LYS A 926 45.521 15.329 -7.257 1.00 26.18 A C +ATOM 690 C LYS A 926 45.510 15.073 -5.791 1.00 26.52 A C +ATOM 691 O LYS A 926 46.566 14.788 -5.171 1.00 26.38 A O +ATOM 692 CB LYS A 926 45.601 14.059 -8.101 1.00 26.72 A C +ATOM 693 CG LYS A 926 45.334 14.480 -9.564 1.00 33.71 A C +ATOM 694 CD LYS A 926 45.617 13.400 -10.559 1.00 43.05 A C +ATOM 695 CE LYS A 926 45.478 14.014 -11.947 1.00 44.02 A C +ATOM 696 NZ LYS A 926 45.540 12.917 -12.941 1.00 57.78 A N1+ +ATOM 697 N LEU A 927 44.349 15.283 -5.194 1.00 22.87 A N +ATOM 698 CA LEU A 927 44.170 14.931 -3.789 1.00 22.69 A C +ATOM 699 C LEU A 927 43.655 13.497 -3.640 1.00 24.04 A C +ATOM 700 O LEU A 927 42.576 13.162 -4.170 1.00 23.63 A O +ATOM 701 CB LEU A 927 43.170 15.909 -3.167 1.00 22.37 A C +ATOM 702 CG LEU A 927 42.512 15.552 -1.834 1.00 27.32 A C +ATOM 703 CD1 LEU A 927 43.610 15.493 -0.759 1.00 26.62 A C +ATOM 704 CD2 LEU A 927 41.464 16.602 -1.486 1.00 22.68 A C +ATOM 705 N ILE A 928 44.395 12.660 -2.891 1.00 25.32 A N +ATOM 706 CA ILE A 928 44.061 11.245 -2.704 1.00 24.16 A C +ATOM 707 C ILE A 928 43.345 11.046 -1.366 1.00 25.10 A C +ATOM 708 O ILE A 928 43.849 11.490 -0.332 1.00 24.77 A O +ATOM 709 CB ILE A 928 45.295 10.306 -2.843 1.00 26.22 A C +ATOM 710 CG1 ILE A 928 46.164 10.696 -4.078 1.00 26.95 A C +ATOM 711 CG2 ILE A 928 44.896 8.813 -2.806 1.00 26.33 A C +ATOM 712 CD1 ILE A 928 45.401 10.748 -5.384 1.00 26.32 A C +ATOM 713 N MET A 929 42.179 10.394 -1.400 1.00 22.51 A N +ATOM 714 CA MET A 929 41.348 10.189 -0.159 1.00 22.29 A C +ATOM 715 C MET A 929 40.856 8.797 -0.040 1.00 22.69 A C +ATOM 716 O MET A 929 40.839 8.052 -1.043 1.00 22.75 A O +ATOM 717 CB MET A 929 40.163 11.161 -0.146 1.00 22.95 A C +ATOM 718 CG MET A 929 40.557 12.617 -0.236 1.00 23.56 A C +ATOM 719 SD MET A 929 39.157 13.756 -0.513 1.00 26.16 A S +ATOM 720 CE MET A 929 38.926 13.501 -2.330 1.00 22.30 A C +ATOM 721 N GLU A 930 40.399 8.380 1.147 1.00 22.19 A N +ATOM 722 CA GLU A 930 39.755 7.074 1.216 1.00 20.92 A C +ATOM 723 C GLU A 930 38.483 7.145 0.311 1.00 23.85 A C +ATOM 724 O GLU A 930 37.882 8.221 0.131 1.00 25.52 A O +ATOM 725 CB GLU A 930 39.362 6.716 2.672 1.00 22.24 A C +ATOM 726 CG GLU A 930 38.287 7.697 3.190 1.00 22.12 A C +ATOM 727 CD GLU A 930 37.859 7.459 4.647 1.00 23.69 A C +ATOM 728 OE1 GLU A 930 38.095 6.339 5.167 1.00 26.76 A O +ATOM 729 OE2 GLU A 930 37.353 8.432 5.299 1.00 26.40 A O1- +ATOM 730 N TYR A 931 38.108 6.000 -0.277 1.00 24.23 A N +ATOM 731 CA TYR A 931 36.889 5.922 -1.080 1.00 23.45 A C +ATOM 732 C TYR A 931 35.742 5.460 -0.145 1.00 24.29 A C +ATOM 733 O TYR A 931 35.861 4.449 0.518 1.00 24.59 A O +ATOM 734 CB TYR A 931 37.061 4.911 -2.207 1.00 24.53 A C +ATOM 735 CG TYR A 931 35.783 4.686 -2.951 1.00 27.45 A C +ATOM 736 CD1 TYR A 931 35.166 5.713 -3.675 1.00 24.25 A C +ATOM 737 CD2 TYR A 931 35.187 3.432 -2.922 1.00 27.45 A C +ATOM 738 CE1 TYR A 931 33.936 5.493 -4.326 1.00 26.30 A C +ATOM 739 CE2 TYR A 931 34.001 3.179 -3.574 1.00 28.03 A C +ATOM 740 CZ TYR A 931 33.380 4.172 -4.261 1.00 29.50 A C +ATOM 741 OH TYR A 931 32.184 3.842 -4.885 1.00 30.74 A O +ATOM 742 N LEU A 932 34.639 6.190 -0.121 1.00 24.74 A N +ATOM 743 CA LEU A 932 33.469 5.825 0.744 1.00 24.28 A C +ATOM 744 C LEU A 932 32.375 5.269 -0.141 1.00 22.16 A C +ATOM 745 O LEU A 932 31.893 5.930 -1.038 1.00 26.52 A O +ATOM 746 CB LEU A 932 32.987 7.012 1.616 1.00 25.10 A C +ATOM 747 CG LEU A 932 34.092 7.584 2.526 1.00 25.53 A C +ATOM 748 CD1 LEU A 932 33.565 8.777 3.353 1.00 24.89 A C +ATOM 749 CD2 LEU A 932 34.684 6.554 3.469 1.00 23.60 A C +ATOM 750 N PRO A 933 32.086 3.994 0.058 1.00 24.03 A N +ATOM 751 CA PRO A 933 31.423 3.278 -1.076 1.00 23.60 A C +ATOM 752 C PRO A 933 29.922 3.496 -1.212 1.00 27.52 A C +ATOM 753 O PRO A 933 29.400 3.132 -2.244 1.00 26.95 A O +ATOM 754 CB PRO A 933 31.706 1.802 -0.751 1.00 25.78 A C +ATOM 755 CG PRO A 933 31.988 1.762 0.740 1.00 27.99 A C +ATOM 756 CD PRO A 933 32.642 3.094 1.080 1.00 22.21 A C +ATOM 757 N TYR A 934 29.217 4.031 -0.196 1.00 26.15 A N +ATOM 758 CA TYR A 934 27.719 4.233 -0.302 1.00 29.22 A C +ATOM 759 C TYR A 934 27.338 5.579 -0.867 1.00 32.51 A C +ATOM 760 O TYR A 934 26.147 5.962 -0.868 1.00 30.25 A O +ATOM 761 CB TYR A 934 27.086 4.081 1.066 1.00 31.86 A C +ATOM 762 CG TYR A 934 27.024 2.651 1.494 1.00 35.16 A C +ATOM 763 CD1 TYR A 934 28.191 1.909 1.696 1.00 40.01 A C +ATOM 764 CD2 TYR A 934 25.809 2.002 1.655 1.00 44.25 A C +ATOM 765 CE1 TYR A 934 28.160 0.581 2.057 1.00 39.21 A C +ATOM 766 CE2 TYR A 934 25.776 0.656 2.050 1.00 51.95 A C +ATOM 767 CZ TYR A 934 26.968 -0.041 2.260 1.00 43.80 A C +ATOM 768 OH TYR A 934 26.979 -1.370 2.632 1.00 41.86 A O +ATOM 769 N GLY A 935 28.343 6.327 -1.349 1.00 29.17 A N +ATOM 770 CA GLY A 935 28.094 7.574 -2.081 1.00 25.61 A C +ATOM 771 C GLY A 935 27.701 8.754 -1.184 1.00 29.22 A C +ATOM 772 O GLY A 935 27.951 8.780 0.059 1.00 26.83 A O +ATOM 773 N SER A 936 27.101 9.753 -1.799 1.00 23.83 A N +ATOM 774 CA SER A 936 26.716 10.968 -1.039 1.00 28.44 A C +ATOM 775 C SER A 936 25.420 10.733 -0.272 1.00 29.03 A C +ATOM 776 O SER A 936 24.568 9.940 -0.694 1.00 26.28 A O +ATOM 777 CB SER A 936 26.526 12.159 -1.973 1.00 29.43 A C +ATOM 778 OG SER A 936 25.196 12.151 -2.509 1.00 33.51 A O +ATOM 779 N LEU A 937 25.293 11.385 0.870 1.00 27.08 A N +ATOM 780 CA LEU A 937 24.136 11.214 1.720 1.00 26.21 A C +ATOM 781 C LEU A 937 22.848 11.691 0.980 1.00 24.99 A C +ATOM 782 O LEU A 937 21.804 11.044 1.098 1.00 27.94 A O +ATOM 783 CB LEU A 937 24.317 11.973 3.064 1.00 22.72 A C +ATOM 784 CG LEU A 937 23.125 11.890 4.050 1.00 27.16 A C +ATOM 785 CD1 LEU A 937 22.753 10.448 4.380 1.00 22.51 A C +ATOM 786 CD2 LEU A 937 23.565 12.653 5.323 1.00 22.75 A C +ATOM 787 N ARG A 938 22.928 12.745 0.185 1.00 26.21 A N +ATOM 788 CA ARG A 938 21.758 13.144 -0.641 1.00 31.95 A C +ATOM 789 C ARG A 938 21.218 11.940 -1.527 1.00 35.60 A C +ATOM 790 O ARG A 938 20.011 11.624 -1.583 1.00 32.22 A O +ATOM 791 CB ARG A 938 22.120 14.365 -1.473 1.00 33.26 A C +ATOM 792 CG ARG A 938 20.948 14.936 -2.246 1.00 34.29 A C +ATOM 793 CD ARG A 938 21.235 16.242 -2.920 1.00 41.31 A C +ATOM 794 NE ARG A 938 22.025 16.053 -4.131 1.00 61.54 A N +ATOM 795 CZ ARG A 938 22.473 17.032 -4.941 1.00 67.72 A C +ATOM 796 NH1 ARG A 938 22.228 18.326 -4.701 1.00 71.48 A N1+ +ATOM 797 NH2 ARG A 938 23.190 16.711 -6.012 1.00 72.86 A N +ATOM 798 N ASP A 939 22.140 11.267 -2.199 1.00 32.83 A N +ATOM 799 CA ASP A 939 21.787 10.142 -3.076 1.00 33.73 A C +ATOM 800 C ASP A 939 21.290 8.949 -2.302 1.00 32.63 A C +ATOM 801 O ASP A 939 20.255 8.344 -2.673 1.00 35.54 A O +ATOM 802 CB ASP A 939 23.000 9.791 -3.928 1.00 35.12 A C +ATOM 803 CG ASP A 939 23.246 10.831 -4.987 1.00 38.78 A C +ATOM 804 OD1 ASP A 939 22.422 11.744 -5.166 1.00 41.31 A O +ATOM 805 OD2 ASP A 939 24.274 10.763 -5.658 1.00 42.80 A O1- +ATOM 806 N TYR A 940 21.999 8.633 -1.213 1.00 29.32 A N +ATOM 807 CA TYR A 940 21.710 7.530 -0.339 1.00 31.33 A C +ATOM 808 C TYR A 940 20.279 7.673 0.237 1.00 37.38 A C +ATOM 809 O TYR A 940 19.469 6.730 0.165 1.00 34.02 A O +ATOM 810 CB TYR A 940 22.739 7.494 0.794 1.00 30.75 A C +ATOM 811 CG TYR A 940 22.631 6.300 1.713 1.00 32.51 A C +ATOM 812 CD1 TYR A 940 23.039 5.057 1.295 1.00 32.92 A C +ATOM 813 CD2 TYR A 940 22.100 6.421 3.001 1.00 33.47 A C +ATOM 814 CE1 TYR A 940 22.953 3.940 2.131 1.00 36.09 A C +ATOM 815 CE2 TYR A 940 22.010 5.327 3.859 1.00 36.56 A C +ATOM 816 CZ TYR A 940 22.432 4.076 3.425 1.00 37.04 A C +ATOM 817 OH TYR A 940 22.374 2.956 4.250 1.00 41.43 A O +ATOM 818 N LEU A 941 19.949 8.862 0.754 1.00 32.08 A N +ATOM 819 CA LEU A 941 18.705 9.013 1.467 1.00 36.39 A C +ATOM 820 C LEU A 941 17.555 8.922 0.427 1.00 37.97 A C +ATOM 821 O LEU A 941 16.534 8.317 0.675 1.00 40.21 A O +ATOM 822 CB LEU A 941 18.701 10.343 2.230 1.00 38.10 A C +ATOM 823 CG LEU A 941 17.602 10.543 3.256 1.00 43.55 A C +ATOM 824 CD1 LEU A 941 17.419 9.309 4.126 1.00 45.76 A C +ATOM 825 CD2 LEU A 941 17.894 11.762 4.112 1.00 41.84 A C +ATOM 826 N GLN A 942 17.757 9.524 -0.733 1.00 42.13 A N +ATOM 827 CA GLN A 942 16.789 9.551 -1.794 1.00 48.97 A C +ATOM 828 C GLN A 942 16.501 8.106 -2.217 1.00 49.86 A C +ATOM 829 O GLN A 942 15.341 7.745 -2.435 1.00 53.25 A O +ATOM 830 CB GLN A 942 17.418 10.290 -2.924 1.00 49.11 A C +ATOM 831 CG GLN A 942 16.565 11.237 -3.699 1.00 60.66 A C +ATOM 832 CD GLN A 942 17.472 12.029 -4.581 1.00 69.54 A C +ATOM 833 NE2 GLN A 942 16.983 12.434 -5.738 1.00 80.05 A N +ATOM 834 OE1 GLN A 942 18.634 12.249 -4.232 1.00 70.32 A O +ATOM 835 N LYS A 943 17.521 7.259 -2.264 1.00 43.35 A N +ATOM 836 CA LYS A 943 17.347 5.852 -2.613 1.00 52.38 A C +ATOM 837 C LYS A 943 16.735 4.951 -1.562 1.00 50.95 A C +ATOM 838 O LYS A 943 16.081 4.010 -1.892 1.00 53.03 A O +ATOM 839 CB LYS A 943 18.641 5.200 -3.109 1.00 55.20 A C +ATOM 840 CG LYS A 943 19.423 6.081 -4.043 1.00 65.95 A C +ATOM 841 CD LYS A 943 20.434 5.361 -4.919 1.00 73.19 A C +ATOM 842 CE LYS A 943 21.097 4.206 -4.211 1.00 78.38 A C +ATOM 843 NZ LYS A 943 22.575 4.319 -4.323 1.00 90.43 A N1+ +ATOM 844 N HIS A 944 16.949 5.223 -0.306 1.00 46.15 A N +ATOM 845 CA HIS A 944 16.468 4.360 0.722 1.00 44.16 A C +ATOM 846 C HIS A 944 15.363 4.904 1.544 1.00 47.23 A C +ATOM 847 O HIS A 944 15.187 4.471 2.679 1.00 61.58 A O +ATOM 848 CB HIS A 944 17.600 3.967 1.605 1.00 41.82 A C +ATOM 849 CG HIS A 944 18.705 3.295 0.881 1.00 46.87 A C +ATOM 850 CD2 HIS A 944 20.053 3.465 0.945 1.00 49.02 A C +ATOM 851 ND1 HIS A 944 18.489 2.345 -0.008 1.00 47.56 A N +ATOM 852 CE1 HIS A 944 19.641 1.917 -0.482 1.00 57.42 A C +ATOM 853 NE2 HIS A 944 20.601 2.611 0.096 1.00 56.22 A N +ATOM 854 N LYS A 945 14.580 5.811 1.002 1.00 49.71 A N +ATOM 855 CA LYS A 945 14.111 6.975 1.679 1.00 52.68 A C +ATOM 856 C LYS A 945 13.505 6.731 3.018 1.00 61.07 A C +ATOM 857 O LYS A 945 14.096 7.078 3.995 1.00 65.85 A O +ATOM 858 CB LYS A 945 12.970 7.589 0.878 1.00 55.65 A C +ATOM 859 CG LYS A 945 13.352 8.301 -0.393 1.00 57.71 A C +ATOM 860 CD LYS A 945 12.231 8.236 -1.383 1.00 69.46 A C +ATOM 861 CE LYS A 945 11.245 7.164 -0.975 1.00 76.89 A C +ATOM 862 NZ LYS A 945 11.222 5.997 -1.905 1.00 84.32 A N1+ +ATOM 863 N GLU A 946 12.423 6.008 3.135 1.00 68.42 A N +ATOM 864 CA GLU A 946 11.818 6.035 4.437 1.00 69.74 A C +ATOM 865 C GLU A 946 12.212 4.853 5.220 1.00 69.00 A C +ATOM 866 O GLU A 946 11.868 4.764 6.380 1.00 56.22 A O +ATOM 867 CB GLU A 946 10.313 6.178 4.383 1.00 76.16 A C +ATOM 868 CG GLU A 946 9.841 7.535 4.822 1.00 75.20 A C +ATOM 869 CD GLU A 946 9.234 8.294 3.687 1.00 79.55 A C +ATOM 870 OE1 GLU A 946 9.483 7.902 2.535 1.00 82.06 A O +ATOM 871 OE2 GLU A 946 8.504 9.264 3.949 1.00 80.72 A O1- +ATOM 872 N ARG A 947 12.946 3.976 4.538 1.00 57.75 A N +ATOM 873 CA ARG A 947 13.521 2.747 5.056 1.00 49.66 A C +ATOM 874 C ARG A 947 14.617 3.100 6.069 1.00 45.04 A C +ATOM 875 O ARG A 947 15.058 2.316 6.867 1.00 37.90 A O +ATOM 876 CB ARG A 947 14.033 2.006 3.872 1.00 51.87 A C +ATOM 877 CG ARG A 947 13.439 2.618 2.621 1.00 62.66 A C +ATOM 878 CD ARG A 947 12.530 1.683 1.835 1.00 76.04 A C +ATOM 879 NE ARG A 947 11.110 1.785 2.189 1.00 90.50 A N +ATOM 880 CZ ARG A 947 10.208 0.801 2.035 1.00 98.58 A C +ATOM 881 NH1 ARG A 947 10.552 -0.387 1.534 1.00 93.49 A N1+ +ATOM 882 NH2 ARG A 947 8.946 1.001 2.377 1.00 87.89 A N +ATOM 883 N ILE A 948 15.029 4.341 5.991 1.00 46.50 A N +ATOM 884 CA ILE A 948 15.855 4.956 6.980 1.00 39.05 A C +ATOM 885 C ILE A 948 14.908 5.643 7.934 1.00 36.05 A C +ATOM 886 O ILE A 948 14.191 6.496 7.524 1.00 38.52 A O +ATOM 887 CB ILE A 948 16.689 6.027 6.296 1.00 38.48 A C +ATOM 888 CG1 ILE A 948 17.733 5.372 5.403 1.00 38.53 A C +ATOM 889 CG2 ILE A 948 17.277 6.977 7.312 1.00 34.58 A C +ATOM 890 CD1 ILE A 948 18.320 6.282 4.378 1.00 46.17 A C +ATOM 891 N ASP A 949 14.906 5.276 9.198 1.00 31.22 A N +ATOM 892 CA ASP A 949 13.952 5.871 10.119 1.00 38.98 A C +ATOM 893 C ASP A 949 14.477 7.046 10.896 1.00 36.08 A C +ATOM 894 O ASP A 949 15.586 7.430 10.708 1.00 33.23 A O +ATOM 895 CB ASP A 949 13.335 4.839 11.043 1.00 44.82 A C +ATOM 896 CG ASP A 949 14.333 4.174 11.909 1.00 51.53 A C +ATOM 897 OD1 ASP A 949 15.329 4.799 12.228 1.00 51.52 A O +ATOM 898 OD2 ASP A 949 14.104 3.029 12.294 1.00 54.65 A O1- +ATOM 899 N HIS A 950 13.652 7.630 11.751 1.00 37.03 A N +ATOM 900 CA HIS A 950 14.054 8.858 12.462 1.00 35.63 A C +ATOM 901 C HIS A 950 15.261 8.663 13.302 1.00 35.39 A C +ATOM 902 O HIS A 950 16.105 9.559 13.340 1.00 29.50 A O +ATOM 903 CB HIS A 950 12.890 9.402 13.298 1.00 37.16 A C +ATOM 904 CG HIS A 950 11.825 10.046 12.453 1.00 37.37 A C +ATOM 905 CD2 HIS A 950 10.742 10.854 12.788 1.00 40.15 A C +ATOM 906 ND1 HIS A 950 11.817 9.931 11.116 1.00 40.67 A N +ATOM 907 CE1 HIS A 950 10.784 10.646 10.600 1.00 41.24 A C +ATOM 908 NE2 HIS A 950 10.125 11.207 11.629 1.00 44.37 A N +ATOM 909 N ILE A 951 15.359 7.512 13.981 1.00 34.73 A N +ATOM 910 CA ILE A 951 16.540 7.178 14.828 1.00 39.61 A C +ATOM 911 C ILE A 951 17.874 7.180 14.015 1.00 36.32 A C +ATOM 912 O ILE A 951 18.915 7.636 14.475 1.00 34.54 A O +ATOM 913 CB ILE A 951 16.338 5.809 15.515 1.00 40.87 A C +ATOM 914 CG1 ILE A 951 15.474 5.951 16.776 1.00 51.55 A C +ATOM 915 CG2 ILE A 951 17.652 5.201 15.954 1.00 39.99 A C +ATOM 916 CD1 ILE A 951 14.766 4.654 17.175 1.00 47.77 A C +ATOM 917 N LYS A 952 17.814 6.631 12.808 1.00 35.65 A N +ATOM 918 CA LYS A 952 18.941 6.596 11.911 1.00 32.61 A C +ATOM 919 C LYS A 952 19.255 8.016 11.405 1.00 31.24 A C +ATOM 920 O LYS A 952 20.426 8.462 11.425 1.00 30.49 A O +ATOM 921 CB LYS A 952 18.624 5.659 10.766 1.00 36.36 A C +ATOM 922 CG LYS A 952 19.746 5.568 9.746 1.00 38.97 A C +ATOM 923 CD LYS A 952 21.013 5.102 10.428 1.00 41.03 A C +ATOM 924 CE LYS A 952 20.965 3.656 10.822 1.00 40.51 A C +ATOM 925 NZ LYS A 952 22.323 3.324 11.335 1.00 40.66 A N1+ +ATOM 926 N LEU A 953 18.233 8.751 10.973 1.00 27.36 A N +ATOM 927 CA LEU A 953 18.494 10.157 10.527 1.00 25.18 A C +ATOM 928 C LEU A 953 19.221 10.943 11.627 1.00 24.90 A C +ATOM 929 O LEU A 953 20.055 11.817 11.341 1.00 25.56 A O +ATOM 930 CB LEU A 953 17.177 10.868 10.190 1.00 27.51 A C +ATOM 931 CG LEU A 953 16.498 10.400 8.897 1.00 28.16 A C +ATOM 932 CD1 LEU A 953 15.235 11.245 8.748 1.00 31.49 A C +ATOM 933 CD2 LEU A 953 17.468 10.582 7.721 1.00 25.63 A C +ATOM 934 N LEU A 954 18.873 10.698 12.873 1.00 22.60 A N +ATOM 935 CA LEU A 954 19.506 11.456 13.959 1.00 24.89 A C +ATOM 936 C LEU A 954 20.922 10.931 14.300 1.00 24.81 A C +ATOM 937 O LEU A 954 21.736 11.648 14.877 1.00 26.84 A O +ATOM 938 CB LEU A 954 18.634 11.454 15.211 1.00 27.84 A C +ATOM 939 CG LEU A 954 17.246 12.101 15.129 1.00 29.71 A C +ATOM 940 CD1 LEU A 954 16.582 11.982 16.482 1.00 32.64 A C +ATOM 941 CD2 LEU A 954 17.363 13.582 14.777 1.00 33.78 A C +ATOM 942 N GLN A 955 21.170 9.654 14.092 1.00 27.84 A N +ATOM 943 CA GLN A 955 22.571 9.220 14.118 1.00 28.76 A C +ATOM 944 C GLN A 955 23.409 10.058 13.136 1.00 26.18 A C +ATOM 945 O GLN A 955 24.488 10.551 13.484 1.00 28.08 A O +ATOM 946 CB GLN A 955 22.651 7.737 13.757 1.00 29.72 A C +ATOM 947 CG GLN A 955 24.013 7.132 14.078 1.00 31.74 A C +ATOM 948 CD GLN A 955 24.092 5.651 13.719 1.00 37.70 A C +ATOM 949 NE2 GLN A 955 24.918 4.950 14.425 1.00 33.23 A N +ATOM 950 OE1 GLN A 955 23.449 5.170 12.804 1.00 40.34 A O +ATOM 951 N TYR A 956 22.883 10.226 11.904 1.00 24.56 A N +ATOM 952 CA TYR A 956 23.592 10.922 10.866 1.00 25.95 A C +ATOM 953 C TYR A 956 23.744 12.349 11.303 1.00 24.22 A C +ATOM 954 O TYR A 956 24.831 12.937 11.095 1.00 23.30 A O +ATOM 955 CB TYR A 956 22.851 10.876 9.543 1.00 27.59 A C +ATOM 956 CG TYR A 956 22.801 9.455 8.998 1.00 28.17 A C +ATOM 957 CD1 TYR A 956 23.693 8.483 9.470 1.00 31.91 A C +ATOM 958 CD2 TYR A 956 21.826 9.091 8.061 1.00 33.59 A C +ATOM 959 CE1 TYR A 956 23.666 7.169 9.011 1.00 36.12 A C +ATOM 960 CE2 TYR A 956 21.774 7.783 7.575 1.00 37.15 A C +ATOM 961 CZ TYR A 956 22.694 6.811 8.056 1.00 35.95 A C +ATOM 962 OH TYR A 956 22.648 5.461 7.617 1.00 37.99 A O +ATOM 963 N THR A 957 22.661 12.911 11.850 1.00 20.77 A N +ATOM 964 CA THR A 957 22.631 14.375 12.206 1.00 20.22 A C +ATOM 965 C THR A 957 23.725 14.629 13.276 1.00 21.61 A C +ATOM 966 O THR A 957 24.474 15.656 13.236 1.00 22.30 A O +ATOM 967 CB THR A 957 21.247 14.680 12.870 1.00 22.82 A C +ATOM 968 CG2 THR A 957 21.236 16.045 13.409 1.00 19.77 A C +ATOM 969 OG1 THR A 957 20.190 14.498 11.878 1.00 23.21 A O +ATOM 970 N SER A 958 23.752 13.723 14.273 1.00 22.55 A N +ATOM 971 CA SER A 958 24.754 13.818 15.372 1.00 23.53 A C +ATOM 972 C SER A 958 26.192 13.769 14.825 1.00 24.19 A C +ATOM 973 O SER A 958 27.052 14.508 15.229 1.00 25.32 A O +ATOM 974 CB SER A 958 24.556 12.630 16.266 1.00 23.47 A C +ATOM 975 OG SER A 958 25.551 12.623 17.282 1.00 24.46 A O +ATOM 976 N GLN A 959 26.426 12.831 13.918 1.00 26.26 A N +ATOM 977 CA GLN A 959 27.758 12.674 13.284 1.00 25.65 A C +ATOM 978 C GLN A 959 28.177 13.910 12.486 1.00 25.32 A C +ATOM 979 O GLN A 959 29.334 14.386 12.550 1.00 22.83 A O +ATOM 980 CB GLN A 959 27.745 11.410 12.427 1.00 24.38 A C +ATOM 981 CG GLN A 959 27.735 10.088 13.235 1.00 24.38 A C +ATOM 982 CD GLN A 959 27.487 8.859 12.396 1.00 26.12 A C +ATOM 983 NE2 GLN A 959 27.338 7.715 13.070 1.00 26.60 A N +ATOM 984 OE1 GLN A 959 27.331 8.927 11.157 1.00 30.86 A O +ATOM 985 N ILE A 960 27.233 14.459 11.748 1.00 23.85 A N +ATOM 986 CA ILE A 960 27.444 15.697 10.994 1.00 22.49 A C +ATOM 987 C ILE A 960 27.768 16.841 11.934 1.00 23.78 A C +ATOM 988 O ILE A 960 28.672 17.619 11.712 1.00 20.50 A O +ATOM 989 CB ILE A 960 26.224 16.067 10.122 1.00 22.91 A C +ATOM 990 CG1 ILE A 960 26.075 15.122 8.921 1.00 23.05 A C +ATOM 991 CG2 ILE A 960 26.409 17.454 9.593 1.00 24.82 A C +ATOM 992 CD1 ILE A 960 24.649 15.023 8.316 1.00 22.56 A C +ATOM 993 N CYS A 961 26.954 16.978 12.972 1.00 23.51 A N +ATOM 994 CA CYS A 961 27.154 17.987 13.937 1.00 20.14 A C +ATOM 995 C CYS A 961 28.584 17.933 14.623 1.00 22.00 A C +ATOM 996 O CYS A 961 29.231 18.970 14.896 1.00 24.35 A O +ATOM 997 CB CYS A 961 26.036 17.706 14.963 1.00 31.19 A C +ATOM 998 SG CYS A 961 25.919 19.178 15.863 1.00 45.44 A S +ATOM 999 N LYS A 962 29.046 16.720 14.868 1.00 21.57 A N +ATOM 1000 CA LYS A 962 30.328 16.481 15.522 1.00 25.35 A C +ATOM 1001 C LYS A 962 31.514 16.765 14.598 1.00 23.14 A C +ATOM 1002 O LYS A 962 32.517 17.347 15.039 1.00 22.45 A O +ATOM 1003 CB LYS A 962 30.338 15.041 15.972 1.00 22.85 A C +ATOM 1004 CG LYS A 962 29.595 14.921 17.304 1.00 22.10 A C +ATOM 1005 CD LYS A 962 29.378 13.457 17.691 1.00 22.34 A C +ATOM 1006 CE LYS A 962 28.383 13.412 18.887 1.00 24.55 A C +ATOM 1007 NZ LYS A 962 28.195 12.018 19.405 1.00 29.36 A N1+ +ATOM 1008 N GLY A 963 31.406 16.393 13.324 1.00 21.35 A N +ATOM 1009 CA GLY A 963 32.450 16.852 12.313 1.00 21.56 A C +ATOM 1010 C GLY A 963 32.510 18.344 12.176 1.00 21.68 A C +ATOM 1011 O GLY A 963 33.595 18.966 12.089 1.00 24.82 A O +ATOM 1012 N MET A 964 31.346 18.982 12.214 1.00 19.21 A N +ATOM 1013 CA MET A 964 31.343 20.465 12.148 1.00 16.94 A C +ATOM 1014 C MET A 964 31.950 21.083 13.386 1.00 20.58 A C +ATOM 1015 O MET A 964 32.612 22.176 13.362 1.00 20.95 A O +ATOM 1016 CB MET A 964 29.915 20.989 11.985 1.00 18.89 A C +ATOM 1017 CG MET A 964 29.343 20.745 10.555 1.00 17.13 A C +ATOM 1018 SD MET A 964 30.440 21.419 9.260 1.00 22.98 A S +ATOM 1019 CE MET A 964 30.354 23.164 9.563 1.00 19.72 A C +ATOM 1020 N GLU A 965 31.608 20.510 14.523 1.00 20.78 A N +ATOM 1021 CA GLU A 965 32.094 21.116 15.771 1.00 23.31 A C +ATOM 1022 C GLU A 965 33.612 21.023 15.804 1.00 22.23 A C +ATOM 1023 O GLU A 965 34.310 21.977 16.132 1.00 25.31 A O +ATOM 1024 CB GLU A 965 31.581 20.335 16.955 1.00 24.07 A C +ATOM 1025 CG GLU A 965 31.695 21.134 18.241 1.00 26.70 A C +ATOM 1026 CD GLU A 965 32.887 20.695 19.076 1.00 32.40 A C +ATOM 1027 OE1 GLU A 965 33.619 19.748 18.688 1.00 37.62 A O +ATOM 1028 OE2 GLU A 965 33.113 21.336 20.115 1.00 34.35 A O1- +ATOM 1029 N TYR A 966 34.101 19.875 15.422 1.00 22.61 A N +ATOM 1030 CA TYR A 966 35.562 19.695 15.294 1.00 24.74 A C +ATOM 1031 C TYR A 966 36.176 20.672 14.303 1.00 23.70 A C +ATOM 1032 O TYR A 966 37.144 21.367 14.581 1.00 23.46 A O +ATOM 1033 CB TYR A 966 35.844 18.250 14.883 1.00 23.24 A C +ATOM 1034 CG TYR A 966 37.339 17.996 14.555 1.00 25.30 A C +ATOM 1035 CD1 TYR A 966 38.286 17.865 15.571 1.00 28.79 A C +ATOM 1036 CD2 TYR A 966 37.782 17.872 13.235 1.00 24.68 A C +ATOM 1037 CE1 TYR A 966 39.650 17.630 15.270 1.00 30.59 A C +ATOM 1038 CE2 TYR A 966 39.123 17.667 12.929 1.00 24.86 A C +ATOM 1039 CZ TYR A 966 40.053 17.529 13.949 1.00 29.42 A C +ATOM 1040 OH TYR A 966 41.405 17.308 13.624 1.00 28.13 A O +ATOM 1041 N LEU A 967 35.573 20.784 13.119 1.00 25.85 A N +ATOM 1042 CA LEU A 967 36.003 21.725 12.102 1.00 25.16 A C +ATOM 1043 C LEU A 967 36.113 23.113 12.693 1.00 28.58 A C +ATOM 1044 O LEU A 967 37.085 23.859 12.456 1.00 24.90 A O +ATOM 1045 CB LEU A 967 34.941 21.811 10.954 1.00 26.76 A C +ATOM 1046 CG LEU A 967 35.405 22.497 9.679 1.00 32.32 A C +ATOM 1047 CD1 LEU A 967 36.550 21.721 9.020 1.00 24.60 A C +ATOM 1048 CD2 LEU A 967 34.252 22.667 8.667 1.00 31.44 A C +ATOM 1049 N GLY A 968 35.112 23.494 13.474 1.00 24.73 A N +ATOM 1050 CA GLY A 968 35.156 24.862 13.994 1.00 22.77 A C +ATOM 1051 C GLY A 968 36.274 25.049 15.031 1.00 26.33 A C +ATOM 1052 O GLY A 968 36.762 26.172 15.208 1.00 25.11 A O +ATOM 1053 N THR A 969 36.726 23.987 15.679 1.00 28.81 A N +ATOM 1054 CA THR A 969 37.846 24.179 16.592 1.00 30.14 A C +ATOM 1055 C THR A 969 39.136 24.524 15.825 1.00 32.60 A C +ATOM 1056 O THR A 969 40.054 25.009 16.438 1.00 30.96 A O +ATOM 1057 CB THR A 969 38.108 22.976 17.525 1.00 32.20 A C +ATOM 1058 CG2 THR A 969 36.880 22.608 18.377 1.00 30.06 A C +ATOM 1059 OG1 THR A 969 38.580 21.874 16.743 1.00 34.36 A O +ATOM 1060 N LYS A 970 39.227 24.257 14.513 1.00 28.73 A N +ATOM 1061 CA LYS A 970 40.396 24.683 13.764 1.00 30.68 A C +ATOM 1062 C LYS A 970 40.174 26.005 13.119 1.00 28.81 A C +ATOM 1063 O LYS A 970 41.002 26.436 12.312 1.00 27.36 A O +ATOM 1064 CB LYS A 970 40.701 23.697 12.682 1.00 33.49 A C +ATOM 1065 CG LYS A 970 40.692 22.284 13.185 1.00 38.55 A C +ATOM 1066 CD LYS A 970 42.092 21.751 13.179 1.00 43.38 A C +ATOM 1067 CE LYS A 970 42.099 20.475 14.009 1.00 40.48 A C +ATOM 1068 NZ LYS A 970 43.447 20.325 14.598 1.00 44.85 A N1+ +ATOM 1069 N ARG A 971 39.030 26.642 13.392 1.00 27.28 A N +ATOM 1070 CA ARG A 971 38.751 27.979 12.843 1.00 26.93 A C +ATOM 1071 C ARG A 971 38.561 27.939 11.305 1.00 25.67 A C +ATOM 1072 O ARG A 971 38.875 28.890 10.560 1.00 24.84 A O +ATOM 1073 CB ARG A 971 39.821 29.001 13.304 1.00 32.48 A C +ATOM 1074 CG ARG A 971 39.803 29.181 14.843 1.00 34.95 A C +ATOM 1075 CD ARG A 971 40.723 30.288 15.372 1.00 36.09 A C +ATOM 1076 NE ARG A 971 40.582 31.615 14.739 1.00 36.41 A N +ATOM 1077 CZ ARG A 971 39.584 32.471 14.962 1.00 35.97 A C +ATOM 1078 NH1 ARG A 971 38.609 32.180 15.808 1.00 42.10 A N1+ +ATOM 1079 NH2 ARG A 971 39.555 33.629 14.339 1.00 35.57 A N +ATOM 1080 N TYR A 972 37.988 26.836 10.855 1.00 22.44 A N +ATOM 1081 CA TYR A 972 37.610 26.718 9.479 1.00 22.82 A C +ATOM 1082 C TYR A 972 36.100 26.910 9.338 1.00 21.10 A C +ATOM 1083 O TYR A 972 35.330 26.412 10.169 1.00 22.95 A O +ATOM 1084 CB TYR A 972 37.905 25.268 9.068 1.00 22.88 A C +ATOM 1085 CG TYR A 972 39.368 24.905 9.078 1.00 25.41 A C +ATOM 1086 CD1 TYR A 972 40.382 25.898 9.068 1.00 29.12 A C +ATOM 1087 CD2 TYR A 972 39.741 23.551 9.090 1.00 26.56 A C +ATOM 1088 CE1 TYR A 972 41.750 25.513 9.050 1.00 34.23 A C +ATOM 1089 CE2 TYR A 972 41.088 23.166 9.052 1.00 29.35 A C +ATOM 1090 CZ TYR A 972 42.065 24.131 9.034 1.00 32.20 A C +ATOM 1091 OH TYR A 972 43.375 23.680 9.048 1.00 31.22 A O +ATOM 1092 N ILE A 973 35.693 27.561 8.243 1.00 24.06 A N +ATOM 1093 CA ILE A 973 34.267 27.788 7.951 1.00 22.20 A C +ATOM 1094 C ILE A 973 33.990 27.091 6.620 1.00 21.98 A C +ATOM 1095 O ILE A 973 34.581 27.482 5.543 1.00 20.62 A O +ATOM 1096 CB ILE A 973 33.929 29.271 7.758 1.00 22.52 A C +ATOM 1097 CG1 ILE A 973 34.541 30.214 8.851 1.00 20.88 A C +ATOM 1098 CG2 ILE A 973 32.411 29.467 7.649 1.00 19.32 A C +ATOM 1099 CD1 ILE A 973 34.149 29.816 10.297 1.00 23.17 A C +ATOM 1100 N HIS A 974 33.150 26.075 6.691 1.00 22.95 A N +ATOM 1101 CA HIS A 974 32.864 25.223 5.572 1.00 24.79 A C +ATOM 1102 C HIS A 974 32.195 25.868 4.401 1.00 25.20 A C +ATOM 1103 O HIS A 974 32.647 25.734 3.288 1.00 24.93 A O +ATOM 1104 CB HIS A 974 32.022 24.052 6.036 1.00 24.98 A C +ATOM 1105 CG HIS A 974 31.925 22.934 5.035 1.00 25.11 A C +ATOM 1106 CD2 HIS A 974 32.600 21.750 4.946 1.00 22.15 A C +ATOM 1107 ND1 HIS A 974 31.088 22.956 4.018 1.00 25.99 A N +ATOM 1108 CE1 HIS A 974 31.248 21.865 3.300 1.00 26.33 A C +ATOM 1109 NE2 HIS A 974 32.154 21.120 3.884 1.00 23.53 A N +ATOM 1110 N ARG A 975 31.131 26.581 4.676 1.00 23.77 A N +ATOM 1111 CA ARG A 975 30.378 27.385 3.762 1.00 24.65 A C +ATOM 1112 C ARG A 975 29.458 26.609 2.837 1.00 25.45 A C +ATOM 1113 O ARG A 975 28.586 27.190 2.316 1.00 28.64 A O +ATOM 1114 CB ARG A 975 31.248 28.318 2.942 1.00 24.54 A C +ATOM 1115 CG ARG A 975 32.031 29.313 3.754 1.00 29.61 A C +ATOM 1116 CD ARG A 975 32.966 30.096 2.897 1.00 33.74 A C +ATOM 1117 NE ARG A 975 32.268 30.796 1.871 1.00 33.51 A N +ATOM 1118 CZ ARG A 975 32.504 30.684 0.586 1.00 32.81 A C +ATOM 1119 NH1 ARG A 975 33.423 29.896 0.139 1.00 28.38 A N1+ +ATOM 1120 NH2 ARG A 975 31.799 31.396 -0.242 1.00 28.08 A N +ATOM 1121 N ASP A 976 29.634 25.301 2.713 1.00 23.33 A N +ATOM 1122 CA ASP A 976 28.851 24.485 1.726 1.00 21.44 A C +ATOM 1123 C ASP A 976 28.260 23.262 2.438 1.00 22.58 A C +ATOM 1124 O ASP A 976 28.269 22.133 1.898 1.00 22.95 A O +ATOM 1125 CB ASP A 976 29.868 24.120 0.551 1.00 21.59 A C +ATOM 1126 CG ASP A 976 29.227 23.667 -0.736 1.00 26.99 A C +ATOM 1127 OD1 ASP A 976 28.017 23.920 -0.985 1.00 26.75 A O +ATOM 1128 OD2 ASP A 976 29.997 23.016 -1.542 1.00 29.53 A O1- +ATOM 1129 N LEU A 977 27.701 23.442 3.667 1.00 19.54 A N +ATOM 1130 CA LEU A 977 27.232 22.285 4.400 1.00 23.34 A C +ATOM 1131 C LEU A 977 25.821 21.936 3.842 1.00 24.61 A C +ATOM 1132 O LEU A 977 24.899 22.727 4.024 1.00 25.44 A O +ATOM 1133 CB LEU A 977 27.057 22.627 5.895 1.00 24.20 A C +ATOM 1134 CG LEU A 977 27.207 21.555 6.987 1.00 33.63 A C +ATOM 1135 CD1 LEU A 977 26.457 21.748 8.301 1.00 27.93 A C +ATOM 1136 CD2 LEU A 977 27.144 20.123 6.511 1.00 30.08 A C +ATOM 1137 N ALA A 978 25.683 20.784 3.226 1.00 21.91 A N +ATOM 1138 CA ALA A 978 24.453 20.365 2.456 1.00 23.71 A C +ATOM 1139 C ALA A 978 24.629 18.865 2.326 1.00 24.51 A C +ATOM 1140 O ALA A 978 25.782 18.337 2.329 1.00 21.79 A O +ATOM 1141 CB ALA A 978 24.366 21.039 1.077 1.00 23.24 A C +ATOM 1142 N THR A 979 23.521 18.127 2.238 1.00 22.09 A N +ATOM 1143 CA THR A 979 23.663 16.694 2.273 1.00 21.29 A C +ATOM 1144 C THR A 979 24.428 16.234 0.995 1.00 20.57 A C +ATOM 1145 O THR A 979 24.945 15.104 0.956 1.00 22.27 A O +ATOM 1146 CB THR A 979 22.321 15.935 2.339 1.00 23.95 A C +ATOM 1147 CG2 THR A 979 21.544 16.229 3.726 1.00 21.22 A C +ATOM 1148 OG1 THR A 979 21.552 16.254 1.156 1.00 23.91 A O +ATOM 1149 N ARG A 980 24.483 17.047 -0.045 1.00 23.48 A N +ATOM 1150 CA ARG A 980 25.240 16.579 -1.240 1.00 26.40 A C +ATOM 1151 C ARG A 980 26.763 16.534 -0.896 1.00 28.61 A C +ATOM 1152 O ARG A 980 27.520 15.815 -1.571 1.00 29.64 A O +ATOM 1153 CB ARG A 980 25.032 17.484 -2.448 1.00 29.06 A C +ATOM 1154 CG ARG A 980 25.388 18.916 -2.217 1.00 29.73 A C +ATOM 1155 CD ARG A 980 25.324 19.709 -3.510 1.00 39.11 A C +ATOM 1156 NE ARG A 980 25.415 21.142 -3.175 1.00 47.32 A N +ATOM 1157 CZ ARG A 980 26.546 21.843 -3.050 1.00 55.03 A C +ATOM 1158 NH1 ARG A 980 27.728 21.269 -3.260 1.00 66.98 A N1+ +ATOM 1159 NH2 ARG A 980 26.501 23.129 -2.724 1.00 63.20 A N +ATOM 1160 N ASN A 981 27.205 17.310 0.110 1.00 26.11 A N +ATOM 1161 CA ASN A 981 28.644 17.235 0.521 1.00 24.47 A C +ATOM 1162 C ASN A 981 28.963 16.323 1.680 1.00 23.69 A C +ATOM 1163 O ASN A 981 30.128 16.301 2.214 1.00 23.99 A O +ATOM 1164 CB ASN A 981 29.118 18.643 0.789 1.00 24.72 A C +ATOM 1165 CG ASN A 981 29.138 19.432 -0.464 1.00 27.77 A C +ATOM 1166 ND2 ASN A 981 28.735 20.703 -0.405 1.00 25.20 A N +ATOM 1167 OD1 ASN A 981 29.514 18.890 -1.514 1.00 27.06 A O +ATOM 1168 N ILE A 982 27.982 15.511 2.086 1.00 23.49 A N +ATOM 1169 CA ILE A 982 28.181 14.547 3.150 1.00 22.95 A C +ATOM 1170 C ILE A 982 28.218 13.174 2.433 1.00 24.87 A C +ATOM 1171 O ILE A 982 27.497 12.969 1.463 1.00 25.35 A O +ATOM 1172 CB ILE A 982 27.025 14.583 4.220 1.00 23.32 A C +ATOM 1173 CG1 ILE A 982 26.874 15.985 4.876 1.00 24.17 A C +ATOM 1174 CG2 ILE A 982 27.248 13.519 5.275 1.00 21.69 A C +ATOM 1175 CD1 ILE A 982 28.082 16.494 5.624 1.00 25.88 A C +ATOM 1176 N LEU A 983 29.037 12.236 2.928 1.00 24.15 A N +ATOM 1177 CA LEU A 983 29.245 10.932 2.255 1.00 24.27 A C +ATOM 1178 C LEU A 983 28.965 9.855 3.230 1.00 25.13 A C +ATOM 1179 O LEU A 983 29.123 10.039 4.468 1.00 23.12 A O +ATOM 1180 CB LEU A 983 30.732 10.770 1.790 1.00 23.77 A C +ATOM 1181 CG LEU A 983 31.269 11.812 0.836 1.00 23.79 A C +ATOM 1182 CD1 LEU A 983 32.807 11.616 0.755 1.00 25.80 A C +ATOM 1183 CD2 LEU A 983 30.563 11.727 -0.524 1.00 24.57 A C +ATOM 1184 N VAL A 984 28.592 8.699 2.676 1.00 22.39 A N +ATOM 1185 CA VAL A 984 28.210 7.583 3.524 1.00 25.22 A C +ATOM 1186 C VAL A 984 29.263 6.511 3.440 1.00 27.36 A C +ATOM 1187 O VAL A 984 29.520 5.988 2.371 1.00 27.47 A O +ATOM 1188 CB VAL A 984 26.828 6.999 3.110 1.00 24.09 A C +ATOM 1189 CG1 VAL A 984 26.508 5.907 4.067 1.00 23.19 A C +ATOM 1190 CG2 VAL A 984 25.757 8.150 3.032 1.00 21.45 A C +ATOM 1191 N GLU A 985 29.882 6.226 4.570 1.00 26.39 A N +ATOM 1192 CA GLU A 985 30.835 5.126 4.636 1.00 28.99 A C +ATOM 1193 C GLU A 985 30.139 3.778 4.696 1.00 31.54 A C +ATOM 1194 O GLU A 985 30.509 2.848 3.973 1.00 28.86 A O +ATOM 1195 CB GLU A 985 31.766 5.261 5.845 1.00 25.79 A C +ATOM 1196 CG GLU A 985 32.758 4.079 5.933 1.00 31.59 A C +ATOM 1197 CD GLU A 985 33.837 4.302 6.976 1.00 35.34 A C +ATOM 1198 OE1 GLU A 985 33.686 5.208 7.810 1.00 33.35 A O +ATOM 1199 OE2 GLU A 985 34.873 3.613 6.919 1.00 33.77 A O1- +ATOM 1200 N ASN A 986 29.149 3.680 5.576 1.00 30.93 A N +ATOM 1201 CA ASN A 986 28.368 2.442 5.749 1.00 35.46 A C +ATOM 1202 C ASN A 986 27.036 2.878 6.437 1.00 39.95 A C +ATOM 1203 O ASN A 986 26.887 4.071 6.748 1.00 35.32 A O +ATOM 1204 CB ASN A 986 29.148 1.402 6.565 1.00 31.51 A C +ATOM 1205 CG ASN A 986 29.564 1.904 7.944 1.00 39.05 A C +ATOM 1206 ND2 ASN A 986 30.855 1.786 8.258 1.00 33.24 A N +ATOM 1207 OD1 ASN A 986 28.750 2.380 8.719 1.00 35.69 A O +ATOM 1208 N GLU A 987 26.101 1.942 6.678 1.00 41.92 A N +ATOM 1209 CA GLU A 987 24.820 2.256 7.377 1.00 44.17 A C +ATOM 1210 C GLU A 987 24.962 3.021 8.698 1.00 41.11 A C +ATOM 1211 O GLU A 987 24.033 3.671 9.132 1.00 40.95 A O +ATOM 1212 CB GLU A 987 24.013 0.972 7.629 1.00 48.98 A C +ATOM 1213 CG GLU A 987 23.222 0.585 6.406 1.00 70.68 A C +ATOM 1214 CD GLU A 987 23.185 -0.911 6.166 1.00 87.43 A C +ATOM 1215 OE1 GLU A 987 23.278 -1.670 7.159 1.00 99.29 A O +ATOM 1216 OE2 GLU A 987 23.061 -1.320 4.984 1.00 88.33 A O1- +ATOM 1217 N ASN A 988 26.116 2.943 9.347 1.00 36.17 A N +ATOM 1218 CA ASN A 988 26.266 3.614 10.618 1.00 37.23 A C +ATOM 1219 C ASN A 988 27.164 4.828 10.679 1.00 35.13 A C +ATOM 1220 O ASN A 988 27.387 5.326 11.771 1.00 35.51 A O +ATOM 1221 CB ASN A 988 26.753 2.616 11.630 1.00 35.82 A C +ATOM 1222 CG ASN A 988 25.645 1.688 12.026 1.00 45.11 A C +ATOM 1223 ND2 ASN A 988 25.849 0.410 11.821 1.00 42.27 A N +ATOM 1224 OD1 ASN A 988 24.575 2.137 12.422 1.00 47.46 A O +ATOM 1225 N ARG A 989 27.727 5.252 9.546 1.00 32.33 A N +ATOM 1226 CA ARG A 989 28.685 6.359 9.556 1.00 28.76 A C +ATOM 1227 C ARG A 989 28.674 7.223 8.306 1.00 27.22 A C +ATOM 1228 O ARG A 989 28.861 6.771 7.169 1.00 32.32 A O +ATOM 1229 CB ARG A 989 30.128 5.893 9.897 1.00 30.51 A C +ATOM 1230 CG ARG A 989 31.017 7.080 10.238 1.00 32.37 A C +ATOM 1231 CD ARG A 989 32.143 6.711 11.183 1.00 37.32 A C +ATOM 1232 NE ARG A 989 33.181 6.122 10.357 1.00 46.12 A N +ATOM 1233 CZ ARG A 989 34.417 5.804 10.761 1.00 53.52 A C +ATOM 1234 NH1 ARG A 989 34.762 6.008 12.042 1.00 42.90 A N1+ +ATOM 1235 NH2 ARG A 989 35.307 5.281 9.867 1.00 43.04 A N +ATOM 1236 N VAL A 990 28.476 8.499 8.546 1.00 24.86 A N +ATOM 1237 CA VAL A 990 28.615 9.479 7.496 1.00 24.34 A C +ATOM 1238 C VAL A 990 29.800 10.395 7.845 1.00 23.64 A C +ATOM 1239 O VAL A 990 30.201 10.500 9.020 1.00 21.84 A O +ATOM 1240 CB VAL A 990 27.310 10.291 7.242 1.00 24.52 A C +ATOM 1241 CG1 VAL A 990 26.165 9.372 6.920 1.00 24.37 A C +ATOM 1242 CG2 VAL A 990 26.968 11.165 8.478 1.00 26.51 A C +ATOM 1243 N LYS A 991 30.323 11.068 6.808 1.00 23.74 A N +ATOM 1244 CA LYS A 991 31.457 11.966 6.967 1.00 22.30 A C +ATOM 1245 C LYS A 991 31.252 13.181 6.101 1.00 22.84 A C +ATOM 1246 O LYS A 991 30.725 13.086 4.964 1.00 24.40 A O +ATOM 1247 CB LYS A 991 32.835 11.304 6.664 1.00 21.30 A C +ATOM 1248 CG LYS A 991 33.075 9.983 7.352 1.00 22.89 A C +ATOM 1249 CD LYS A 991 34.543 9.545 7.187 1.00 24.05 A C +ATOM 1250 CE LYS A 991 34.784 8.077 7.559 1.00 25.62 A C +ATOM 1251 NZ LYS A 991 36.220 7.791 7.913 1.00 25.07 A N1+ +ATOM 1252 N ILE A 992 31.706 14.326 6.603 1.00 20.54 A N +ATOM 1253 CA ILE A 992 31.742 15.516 5.752 1.00 22.20 A C +ATOM 1254 C ILE A 992 32.813 15.219 4.639 1.00 24.76 A C +ATOM 1255 O ILE A 992 33.899 14.817 4.968 1.00 22.61 A O +ATOM 1256 CB ILE A 992 32.100 16.797 6.549 1.00 22.32 A C +ATOM 1257 CG1 ILE A 992 31.024 17.083 7.636 1.00 25.63 A C +ATOM 1258 CG2 ILE A 992 32.197 18.021 5.600 1.00 19.56 A C +ATOM 1259 CD1 ILE A 992 31.541 18.077 8.661 1.00 28.50 A C +ATOM 1260 N GLY A 993 32.492 15.407 3.360 1.00 22.19 A N +ATOM 1261 CA GLY A 993 33.317 14.749 2.293 1.00 24.10 A C +ATOM 1262 C GLY A 993 33.874 15.676 1.230 1.00 23.47 A C +ATOM 1263 O GLY A 993 34.489 15.228 0.258 1.00 22.58 A O +ATOM 1264 N ASP A 994 33.663 16.968 1.382 1.00 21.82 A N +ATOM 1265 CA ASP A 994 34.250 17.917 0.417 1.00 21.99 A C +ATOM 1266 C ASP A 994 34.445 19.195 1.179 1.00 23.67 A C +ATOM 1267 O ASP A 994 33.644 19.464 2.059 1.00 24.91 A O +ATOM 1268 CB ASP A 994 33.326 18.235 -0.753 1.00 21.19 A C +ATOM 1269 CG ASP A 994 34.010 19.056 -1.808 1.00 21.31 A C +ATOM 1270 OD1 ASP A 994 34.822 18.452 -2.605 1.00 22.63 A O +ATOM 1271 OD2 ASP A 994 33.786 20.301 -1.835 1.00 22.70 A O1- +ATOM 1272 N PHE A 995 35.504 19.956 0.846 1.00 22.30 A N +ATOM 1273 CA PHE A 995 35.923 21.206 1.556 1.00 23.17 A C +ATOM 1274 C PHE A 995 36.297 22.261 0.541 1.00 21.05 A C +ATOM 1275 O PHE A 995 37.061 23.190 0.813 1.00 21.71 A O +ATOM 1276 CB PHE A 995 37.084 20.914 2.518 1.00 21.47 A C +ATOM 1277 CG PHE A 995 36.671 20.020 3.607 1.00 23.37 A C +ATOM 1278 CD1 PHE A 995 36.651 18.614 3.403 1.00 21.60 A C +ATOM 1279 CD2 PHE A 995 36.114 20.564 4.794 1.00 23.12 A C +ATOM 1280 CE1 PHE A 995 36.172 17.755 4.375 1.00 22.37 A C +ATOM 1281 CE2 PHE A 995 35.670 19.681 5.774 1.00 22.38 A C +ATOM 1282 CZ PHE A 995 35.673 18.289 5.559 1.00 20.58 A C +ATOM 1283 N GLY A 996 35.658 22.193 -0.632 1.00 21.42 A N +ATOM 1284 CA GLY A 996 36.072 23.054 -1.738 1.00 21.00 A C +ATOM 1285 C GLY A 996 35.776 24.535 -1.497 1.00 21.58 A C +ATOM 1286 O GLY A 996 36.499 25.368 -2.011 1.00 22.95 A O +ATOM 1287 N LEU A 997 34.755 24.877 -0.697 1.00 19.47 A N +ATOM 1288 CA LEU A 997 34.449 26.281 -0.366 1.00 22.78 A C +ATOM 1289 C LEU A 997 35.015 26.721 1.015 1.00 22.84 A C +ATOM 1290 O LEU A 997 34.896 27.913 1.376 1.00 22.59 A O +ATOM 1291 CB LEU A 997 32.905 26.554 -0.351 1.00 25.23 A C +ATOM 1292 CG LEU A 997 32.226 26.281 -1.708 1.00 27.35 A C +ATOM 1293 CD1 LEU A 997 30.803 26.877 -1.798 1.00 27.36 A C +ATOM 1294 CD2 LEU A 997 33.116 26.676 -2.891 1.00 29.70 A C +ATOM 1295 N THR A 998 35.625 25.781 1.718 1.00 24.54 A N +ATOM 1296 CA THR A 998 36.049 26.024 3.101 1.00 23.95 A C +ATOM 1297 C THR A 998 37.034 27.235 3.176 1.00 25.63 A C +ATOM 1298 O THR A 998 37.959 27.357 2.363 1.00 28.25 A O +ATOM 1299 CB THR A 998 36.580 24.731 3.747 1.00 22.37 A C +ATOM 1300 CG2 THR A 998 37.094 24.958 5.202 1.00 20.68 A C +ATOM 1301 OG1 THR A 998 35.492 23.809 3.791 1.00 21.39 A O +ATOM 1302 N LYS A 999 36.821 28.111 4.158 1.00 23.57 A N +ATOM 1303 CA LYS A 999 37.739 29.203 4.418 1.00 23.51 A C +ATOM 1304 C LYS A 999 38.355 29.115 5.827 1.00 26.09 A C +ATOM 1305 O LYS A 999 37.776 28.505 6.721 1.00 24.02 A O +ATOM 1306 CB LYS A 999 37.016 30.535 4.275 1.00 27.41 A C +ATOM 1307 CG LYS A 999 36.490 30.872 2.872 1.00 29.78 A C +ATOM 1308 CD LYS A 999 37.589 31.148 1.882 1.00 33.85 A C +ATOM 1309 CE LYS A 999 36.994 31.224 0.494 1.00 35.35 A C +ATOM 1310 NZ LYS A 999 38.072 31.331 -0.511 1.00 34.57 A N1+ +ATOM 1311 N VAL A1000 39.542 29.708 6.017 1.00 22.49 A N +ATOM 1312 CA VAL A1000 40.176 29.782 7.338 1.00 25.80 A C +ATOM 1313 C VAL A1000 39.913 31.163 7.898 1.00 26.41 A C +ATOM 1314 O VAL A1000 40.131 32.158 7.200 1.00 28.33 A O +ATOM 1315 CB VAL A1000 41.695 29.500 7.252 1.00 30.13 A C +ATOM 1316 CG1 VAL A1000 42.265 29.484 8.684 1.00 30.21 A C +ATOM 1317 CG2 VAL A1000 41.928 28.142 6.556 1.00 30.07 A C +ATOM 1318 N LEU A1001 39.375 31.260 9.115 1.00 26.11 A N +ATOM 1319 CA LEU A1001 39.154 32.575 9.656 1.00 28.21 A C +ATOM 1320 C LEU A1001 40.474 33.334 9.860 1.00 33.60 A C +ATOM 1321 O LEU A1001 41.465 32.725 10.188 1.00 31.73 A O +ATOM 1322 CB LEU A1001 38.433 32.486 10.988 1.00 32.13 A C +ATOM 1323 CG LEU A1001 36.993 31.972 11.044 1.00 31.36 A C +ATOM 1324 CD1 LEU A1001 36.671 31.709 12.512 1.00 30.57 A C +ATOM 1325 CD2 LEU A1001 36.082 33.047 10.455 1.00 28.11 A C +ATOM 1326 N PRO A1002 40.464 34.659 9.672 1.00 32.49 A N +ATOM 1327 CA PRO A1002 41.563 35.532 10.056 1.00 36.58 A C +ATOM 1328 C PRO A1002 41.812 35.399 11.577 1.00 38.88 A C +ATOM 1329 O PRO A1002 40.896 35.092 12.372 1.00 30.73 A O +ATOM 1330 CB PRO A1002 41.035 36.937 9.732 1.00 35.21 A C +ATOM 1331 CG PRO A1002 39.790 36.784 8.943 1.00 35.72 A C +ATOM 1332 CD PRO A1002 39.271 35.397 9.182 1.00 37.15 A C +ATOM 1333 N GLN A1003 43.051 35.664 11.986 1.00 46.06 A N +ATOM 1334 CA GLN A1003 43.469 35.448 13.378 1.00 46.60 A C +ATOM 1335 C GLN A1003 42.659 36.292 14.338 1.00 39.92 A C +ATOM 1336 O GLN A1003 42.299 35.856 15.433 1.00 46.04 A O +ATOM 1337 CB GLN A1003 44.965 35.751 13.527 1.00 55.49 A C +ATOM 1338 CG GLN A1003 45.587 35.386 14.867 1.00 69.91 A C +ATOM 1339 CD GLN A1003 47.051 35.819 14.941 1.00 78.84 A C +ATOM 1340 NE2 GLN A1003 47.912 35.138 14.191 1.00 80.00 A N +ATOM 1341 OE1 GLN A1003 47.394 36.775 15.636 1.00 89.17 A O +ATOM 1342 N ASP A1004 42.327 37.488 13.904 1.00 39.94 A N +ATOM 1343 CA ASP A1004 41.687 38.441 14.759 1.00 49.02 A C +ATOM 1344 C ASP A1004 40.207 38.647 14.402 1.00 51.62 A C +ATOM 1345 O ASP A1004 39.608 39.616 14.870 1.00 52.33 A O +ATOM 1346 CB ASP A1004 42.425 39.780 14.590 1.00 55.23 A C +ATOM 1347 CG ASP A1004 42.373 40.305 13.127 1.00 61.60 A C +ATOM 1348 OD1 ASP A1004 42.332 39.485 12.169 1.00 63.49 A O +ATOM 1349 OD2 ASP A1004 42.351 41.545 12.933 1.00 70.36 A O1- +ATOM 1350 N LYS A1005 39.615 37.791 13.563 1.00 44.27 A N +ATOM 1351 CA LYS A1005 38.195 37.973 13.249 1.00 43.04 A C +ATOM 1352 C LYS A1005 37.369 36.661 13.394 1.00 34.45 A C +ATOM 1353 O LYS A1005 37.926 35.590 13.243 1.00 33.57 A O +ATOM 1354 CB LYS A1005 38.060 38.619 11.870 1.00 46.61 A C +ATOM 1355 CG LYS A1005 37.974 40.139 11.925 1.00 56.89 A C +ATOM 1356 CD LYS A1005 37.691 40.743 10.547 1.00 59.75 A C +ATOM 1357 CE LYS A1005 37.014 42.106 10.640 1.00 69.15 A C +ATOM 1358 NZ LYS A1005 37.731 43.155 11.424 1.00 74.57 A N1+ +ATOM 1359 N GLU A1006 36.075 36.766 13.729 1.00 31.04 A N +ATOM 1360 CA GLU A1006 35.184 35.598 13.847 1.00 32.70 A C +ATOM 1361 C GLU A1006 34.350 35.380 12.570 1.00 31.91 A C +ATOM 1362 O GLU A1006 33.485 34.532 12.607 1.00 30.13 A O +ATOM 1363 CB GLU A1006 34.265 35.662 15.097 1.00 35.63 A C +ATOM 1364 CG GLU A1006 35.029 35.926 16.429 1.00 41.74 A C +ATOM 1365 CD GLU A1006 36.304 35.075 16.600 1.00 49.33 A C +ATOM 1366 OE1 GLU A1006 36.245 33.822 16.488 1.00 46.86 A O +ATOM 1367 OE2 GLU A1006 37.396 35.666 16.840 1.00 60.88 A O1- +HETATM 1368 N PTR A1007 34.619 36.108 11.473 1.00 29.70 A N +HETATM 1369 CA PTR A1007 33.947 35.873 10.177 1.00 30.54 A C +HETATM 1370 C PTR A1007 34.935 36.044 9.068 1.00 33.03 A C +HETATM 1371 O PTR A1007 35.942 36.675 9.275 1.00 31.19 A O +HETATM 1372 CB PTR A1007 32.725 36.760 9.929 1.00 32.85 A C +HETATM 1373 CG PTR A1007 33.125 38.197 9.956 1.00 34.58 A C +HETATM 1374 CD1 PTR A1007 33.538 38.741 8.733 1.00 42.18 A C +HETATM 1375 CD2 PTR A1007 33.076 38.944 11.142 1.00 38.92 A C +HETATM 1376 CE1 PTR A1007 33.925 40.058 8.654 1.00 46.33 A C +HETATM 1377 CE2 PTR A1007 33.484 40.282 11.056 1.00 44.19 A C +HETATM 1378 CZ PTR A1007 33.895 40.821 9.815 1.00 52.57 A C +HETATM 1379 OH PTR A1007 34.304 42.123 9.676 1.00 64.37 A O +HETATM 1380 P PTR A1007 33.270 43.341 9.880 1.00 73.69 A P +HETATM 1381 O1P PTR A1007 34.191 44.495 9.574 1.00 75.46 A O +HETATM 1382 O2P PTR A1007 32.799 43.285 11.328 1.00 63.96 A O1- +HETATM 1383 O3P PTR A1007 32.198 43.069 8.855 1.00 79.99 A O1- +HETATM 1384 N PTR A1008 34.678 35.462 7.891 1.00 28.23 A N +HETATM 1385 CA PTR A1008 35.512 35.695 6.714 1.00 27.35 A C +HETATM 1386 C PTR A1008 34.613 36.334 5.697 1.00 29.58 A C +HETATM 1387 O PTR A1008 33.534 35.780 5.397 1.00 29.33 A O +HETATM 1388 CB PTR A1008 35.940 34.259 6.277 1.00 26.03 A C +HETATM 1389 CG PTR A1008 36.928 34.391 5.141 1.00 30.75 A C +HETATM 1390 CD1 PTR A1008 38.320 34.213 5.346 1.00 37.68 A C +HETATM 1391 CD2 PTR A1008 36.435 34.665 3.873 1.00 35.31 A C +HETATM 1392 CE1 PTR A1008 39.198 34.304 4.252 1.00 44.15 A C +HETATM 1393 CE2 PTR A1008 37.294 34.771 2.797 1.00 41.30 A C +HETATM 1394 CZ PTR A1008 38.658 34.594 2.980 1.00 44.48 A C +HETATM 1395 OH PTR A1008 39.376 34.773 1.825 1.00 60.09 A O +HETATM 1396 P PTR A1008 40.704 34.067 1.246 1.00 63.05 A P +HETATM 1397 O1P PTR A1008 40.552 32.568 1.403 1.00 78.48 A O +HETATM 1398 O2P PTR A1008 41.732 34.667 2.191 1.00 76.15 A O1- +HETATM 1399 O3P PTR A1008 40.643 34.529 -0.200 1.00 75.09 A O1- +ATOM 1400 N LYS A1009 34.994 37.486 5.137 1.00 27.01 A N +ATOM 1401 CA LYS A1009 34.140 38.120 4.112 1.00 33.30 A C +ATOM 1402 C LYS A1009 34.692 37.779 2.744 1.00 32.75 A C +ATOM 1403 O LYS A1009 35.876 37.994 2.485 1.00 30.82 A O +ATOM 1404 CB LYS A1009 34.099 39.656 4.308 1.00 35.39 A C +ATOM 1405 CG LYS A1009 33.401 40.396 3.181 1.00 44.45 A C +ATOM 1406 CD LYS A1009 32.974 41.814 3.561 1.00 54.28 A C +ATOM 1407 CE LYS A1009 32.409 41.883 4.981 1.00 59.98 A C +ATOM 1408 NZ LYS A1009 31.252 42.822 5.105 1.00 73.77 A N1+ +ATOM 1409 N VAL A1010 33.851 37.234 1.879 1.00 30.27 A N +ATOM 1410 CA VAL A1010 34.264 36.772 0.547 1.00 35.57 A C +ATOM 1411 C VAL A1010 33.954 37.929 -0.395 1.00 41.26 A C +ATOM 1412 O VAL A1010 32.771 38.253 -0.603 1.00 40.96 A O +ATOM 1413 CB VAL A1010 33.547 35.447 0.152 1.00 33.70 A C +ATOM 1414 CG1 VAL A1010 33.838 35.028 -1.304 1.00 34.98 A C +ATOM 1415 CG2 VAL A1010 33.988 34.338 1.101 1.00 34.19 A C +ATOM 1416 N LYS A1011 34.993 38.584 -0.948 1.00 35.48 A N +ATOM 1417 CA LYS A1011 34.744 39.805 -1.731 1.00 43.16 A C +ATOM 1418 C LYS A1011 34.234 39.512 -3.165 1.00 44.86 A C +ATOM 1419 O LYS A1011 33.370 40.214 -3.689 1.00 48.55 A O +ATOM 1420 CB LYS A1011 35.998 40.693 -1.766 1.00 45.02 A C +ATOM 1421 CG LYS A1011 36.542 41.028 -0.372 1.00 51.71 A C +ATOM 1422 CD LYS A1011 37.851 41.813 -0.428 1.00 57.02 A C +ATOM 1423 CE LYS A1011 38.809 41.310 -1.502 1.00 64.02 A C +ATOM 1424 NZ LYS A1011 40.001 42.210 -1.576 1.00 68.23 A N1+ +ATOM 1425 N GLU A1012 34.728 38.464 -3.801 1.00 36.30 A N +ATOM 1426 CA GLU A1012 34.214 38.174 -5.153 1.00 39.15 A C +ATOM 1427 C GLU A1012 33.714 36.743 -5.217 1.00 31.54 A C +ATOM 1428 O GLU A1012 34.417 35.878 -5.684 1.00 36.68 A O +ATOM 1429 CB GLU A1012 35.295 38.417 -6.229 1.00 39.57 A C +ATOM 1430 CG GLU A1012 35.766 39.843 -6.270 1.00 45.44 A C +ATOM 1431 CD GLU A1012 36.557 40.151 -7.520 1.00 54.42 A C +ATOM 1432 OE1 GLU A1012 37.052 39.224 -8.210 1.00 57.35 A O +ATOM 1433 OE2 GLU A1012 36.673 41.347 -7.796 1.00 56.62 A O1- +ATOM 1434 N PRO A1013 32.478 36.511 -4.759 1.00 32.33 A N +ATOM 1435 CA PRO A1013 32.005 35.145 -4.600 1.00 33.77 A C +ATOM 1436 C PRO A1013 31.932 34.403 -5.967 1.00 33.34 A C +ATOM 1437 O PRO A1013 31.681 35.031 -6.990 1.00 28.68 A O +ATOM 1438 CB PRO A1013 30.659 35.298 -3.898 1.00 32.87 A C +ATOM 1439 CG PRO A1013 30.460 36.752 -3.608 1.00 35.62 A C +ATOM 1440 CD PRO A1013 31.534 37.537 -4.275 1.00 33.39 A C +ATOM 1441 N GLY A1014 32.231 33.105 -5.953 1.00 34.68 A N +ATOM 1442 CA GLY A1014 32.106 32.229 -7.129 1.00 37.25 A C +ATOM 1443 C GLY A1014 30.816 31.481 -6.891 1.00 36.23 A C +ATOM 1444 O GLY A1014 29.790 32.089 -6.609 1.00 35.78 A O +ATOM 1445 N GLU A1015 30.890 30.168 -6.977 1.00 34.64 A N +ATOM 1446 CA GLU A1015 29.844 29.228 -6.547 1.00 45.01 A C +ATOM 1447 C GLU A1015 29.234 29.626 -5.223 1.00 40.23 A C +ATOM 1448 O GLU A1015 29.986 29.914 -4.273 1.00 41.57 A O +ATOM 1449 CB GLU A1015 30.457 27.818 -6.366 1.00 53.51 A C +ATOM 1450 CG GLU A1015 29.463 26.709 -6.071 1.00 65.30 A C +ATOM 1451 CD GLU A1015 30.157 25.384 -5.813 1.00 84.84 A C +ATOM 1452 OE1 GLU A1015 31.202 25.114 -6.463 1.00 98.32 A O +ATOM 1453 OE2 GLU A1015 29.668 24.615 -4.949 1.00 92.46 A O1- +ATOM 1454 N SER A1016 27.891 29.719 -5.155 1.00 29.71 A N +ATOM 1455 CA SER A1016 27.262 30.179 -3.898 1.00 29.27 A C +ATOM 1456 C SER A1016 25.936 29.420 -3.741 1.00 26.56 A C +ATOM 1457 O SER A1016 25.011 29.702 -4.499 1.00 28.11 A O +ATOM 1458 CB SER A1016 26.995 31.715 -3.962 1.00 29.43 A C +ATOM 1459 OG SER A1016 28.177 32.507 -4.090 1.00 29.14 A O +ATOM 1460 N PRO A1017 25.828 28.478 -2.797 1.00 23.09 A N +ATOM 1461 CA PRO A1017 24.597 27.677 -2.606 1.00 23.98 A C +ATOM 1462 C PRO A1017 23.643 28.511 -1.727 1.00 24.51 A C +ATOM 1463 O PRO A1017 23.434 28.244 -0.520 1.00 20.94 A O +ATOM 1464 CB PRO A1017 25.091 26.448 -1.886 1.00 26.92 A C +ATOM 1465 CG PRO A1017 26.394 26.857 -1.211 1.00 26.20 A C +ATOM 1466 CD PRO A1017 26.918 28.095 -1.877 1.00 27.07 A C +ATOM 1467 N ILE A1018 23.106 29.529 -2.382 1.00 21.82 A N +ATOM 1468 CA ILE A1018 22.370 30.582 -1.730 1.00 23.43 A C +ATOM 1469 C ILE A1018 21.142 30.062 -1.006 1.00 22.36 A C +ATOM 1470 O ILE A1018 20.751 30.686 0.004 1.00 21.96 A O +ATOM 1471 CB ILE A1018 21.934 31.704 -2.751 1.00 23.47 A C +ATOM 1472 CG1 ILE A1018 20.923 31.128 -3.789 1.00 25.92 A C +ATOM 1473 CG2 ILE A1018 23.130 32.467 -3.311 1.00 25.59 A C +ATOM 1474 CD1 ILE A1018 20.327 32.254 -4.596 1.00 22.47 A C +ATOM 1475 N PHE A1019 20.532 28.930 -1.450 1.00 21.46 A N +ATOM 1476 CA PHE A1019 19.419 28.390 -0.650 1.00 20.62 A C +ATOM 1477 C PHE A1019 19.812 27.807 0.728 1.00 22.56 A C +ATOM 1478 O PHE A1019 18.926 27.418 1.501 1.00 19.63 A O +ATOM 1479 CB PHE A1019 18.498 27.477 -1.491 1.00 23.31 A C +ATOM 1480 CG PHE A1019 17.957 28.200 -2.695 1.00 23.08 A C +ATOM 1481 CD1 PHE A1019 17.078 29.267 -2.519 1.00 26.33 A C +ATOM 1482 CD2 PHE A1019 18.408 27.884 -3.986 1.00 25.80 A C +ATOM 1483 CE1 PHE A1019 16.591 29.988 -3.625 1.00 23.86 A C +ATOM 1484 CE2 PHE A1019 17.904 28.588 -5.117 1.00 26.53 A C +ATOM 1485 CZ PHE A1019 17.025 29.668 -4.911 1.00 22.81 A C +ATOM 1486 N TRP A1020 21.130 27.705 0.987 1.00 22.21 A N +ATOM 1487 CA TRP A1020 21.649 27.163 2.267 1.00 23.48 A C +ATOM 1488 C TRP A1020 22.272 28.336 3.061 1.00 20.19 A C +ATOM 1489 O TRP A1020 22.789 28.153 4.119 1.00 21.35 A O +ATOM 1490 CB TRP A1020 22.697 26.049 2.064 1.00 21.78 A C +ATOM 1491 CG TRP A1020 22.076 24.680 1.819 1.00 23.01 A C +ATOM 1492 CD1 TRP A1020 22.073 23.601 2.663 1.00 21.69 A C +ATOM 1493 CD2 TRP A1020 21.375 24.210 0.610 1.00 22.76 A C +ATOM 1494 CE2 TRP A1020 20.991 22.841 0.866 1.00 22.18 A C +ATOM 1495 CE3 TRP A1020 21.088 24.761 -0.613 1.00 23.26 A C +ATOM 1496 NE1 TRP A1020 21.401 22.531 2.114 1.00 22.27 A N +ATOM 1497 CZ2 TRP A1020 20.290 22.067 -0.075 1.00 23.35 A C +ATOM 1498 CZ3 TRP A1020 20.378 23.964 -1.580 1.00 22.24 A C +ATOM 1499 CH2 TRP A1020 20.031 22.632 -1.315 1.00 21.35 A C +ATOM 1500 N TYR A1021 22.283 29.520 2.489 1.00 19.57 A N +ATOM 1501 CA TYR A1021 22.993 30.646 3.105 1.00 21.58 A C +ATOM 1502 C TYR A1021 22.233 31.445 4.169 1.00 23.25 A C +ATOM 1503 O TYR A1021 21.067 31.856 3.924 1.00 20.43 A O +ATOM 1504 CB TYR A1021 23.335 31.644 2.006 1.00 21.50 A C +ATOM 1505 CG TYR A1021 24.705 31.416 1.309 1.00 21.13 A C +ATOM 1506 CD1 TYR A1021 25.394 30.206 1.437 1.00 23.92 A C +ATOM 1507 CD2 TYR A1021 25.296 32.467 0.550 1.00 22.70 A C +ATOM 1508 CE1 TYR A1021 26.628 30.006 0.770 1.00 23.07 A C +ATOM 1509 CE2 TYR A1021 26.517 32.280 -0.109 1.00 23.64 A C +ATOM 1510 CZ TYR A1021 27.192 31.067 0.055 1.00 21.45 A C +ATOM 1511 OH TYR A1021 28.449 30.892 -0.552 1.00 25.64 A O +ATOM 1512 N ALA A1022 22.928 31.785 5.265 1.00 20.78 A N +ATOM 1513 CA ALA A1022 22.415 32.726 6.272 1.00 23.17 A C +ATOM 1514 C ALA A1022 22.182 34.106 5.622 1.00 23.36 A C +ATOM 1515 O ALA A1022 22.854 34.456 4.648 1.00 21.80 A O +ATOM 1516 CB ALA A1022 23.447 32.868 7.394 1.00 23.62 A C +ATOM 1517 N PRO A1023 21.281 34.921 6.194 1.00 22.01 A N +ATOM 1518 CA PRO A1023 20.999 36.272 5.720 1.00 23.28 A C +ATOM 1519 C PRO A1023 22.236 37.145 5.534 1.00 23.92 A C +ATOM 1520 O PRO A1023 22.314 37.871 4.533 1.00 22.41 A O +ATOM 1521 CB PRO A1023 20.150 36.881 6.866 1.00 24.54 A C +ATOM 1522 CG PRO A1023 19.461 35.727 7.455 1.00 28.80 A C +ATOM 1523 CD PRO A1023 20.378 34.511 7.289 1.00 22.72 A C +ATOM 1524 N GLU A1024 23.163 37.127 6.523 1.00 23.82 A N +ATOM 1525 CA GLU A1024 24.348 37.952 6.481 1.00 23.71 A C +ATOM 1526 C GLU A1024 25.310 37.519 5.391 1.00 24.05 A C +ATOM 1527 O GLU A1024 26.156 38.289 4.966 1.00 25.73 A O +ATOM 1528 CB GLU A1024 25.066 38.028 7.875 1.00 25.13 A C +ATOM 1529 CG GLU A1024 25.708 36.732 8.334 1.00 25.60 A C +ATOM 1530 CD GLU A1024 24.773 35.749 9.005 1.00 23.73 A C +ATOM 1531 OE1 GLU A1024 23.497 35.913 9.037 1.00 23.87 A O +ATOM 1532 OE2 GLU A1024 25.321 34.734 9.462 1.00 24.99 A O1- +ATOM 1533 N SER A1025 25.196 36.273 4.995 1.00 24.74 A N +ATOM 1534 CA SER A1025 26.038 35.717 3.941 1.00 23.49 A C +ATOM 1535 C SER A1025 25.463 36.178 2.628 1.00 23.70 A C +ATOM 1536 O SER A1025 26.221 36.500 1.730 1.00 26.61 A O +ATOM 1537 CB SER A1025 26.084 34.198 4.015 1.00 24.91 A C +ATOM 1538 OG SER A1025 26.602 33.773 5.285 1.00 26.65 A O +ATOM 1539 N LEU A1026 24.121 36.229 2.521 1.00 23.49 A N +ATOM 1540 CA LEU A1026 23.491 36.810 1.328 1.00 24.08 A C +ATOM 1541 C LEU A1026 23.725 38.298 1.215 1.00 25.83 A C +ATOM 1542 O LEU A1026 23.970 38.783 0.106 1.00 27.10 A O +ATOM 1543 CB LEU A1026 21.952 36.550 1.239 1.00 22.22 A C +ATOM 1544 CG LEU A1026 21.567 35.073 1.253 1.00 22.62 A C +ATOM 1545 CD1 LEU A1026 20.070 34.935 1.509 1.00 23.00 A C +ATOM 1546 CD2 LEU A1026 21.984 34.466 -0.087 1.00 25.07 A C +ATOM 1547 N THR A1027 23.644 39.041 2.315 1.00 22.98 A N +ATOM 1548 CA THR A1027 23.684 40.493 2.146 1.00 26.26 A C +ATOM 1549 C THR A1027 25.114 41.029 2.127 1.00 31.41 A C +ATOM 1550 O THR A1027 25.410 41.972 1.412 1.00 27.36 A O +ATOM 1551 CB THR A1027 22.986 41.240 3.272 1.00 28.59 A C +ATOM 1552 CG2 THR A1027 21.522 41.023 3.244 1.00 28.82 A C +ATOM 1553 OG1 THR A1027 23.497 40.789 4.505 1.00 29.15 A O +ATOM 1554 N GLU A1028 25.990 40.433 2.934 1.00 30.45 A N +ATOM 1555 CA GLU A1028 27.333 41.007 3.092 1.00 33.37 A C +ATOM 1556 C GLU A1028 28.442 40.036 2.816 1.00 31.14 A C +ATOM 1557 O GLU A1028 29.620 40.388 3.047 1.00 31.38 A O +ATOM 1558 CB GLU A1028 27.537 41.501 4.503 1.00 34.10 A C +ATOM 1559 CG GLU A1028 26.680 42.670 4.860 1.00 47.63 A C +ATOM 1560 CD GLU A1028 26.882 42.978 6.308 1.00 60.84 A C +ATOM 1561 OE1 GLU A1028 26.705 42.062 7.147 1.00 72.26 A O +ATOM 1562 OE2 GLU A1028 27.273 44.116 6.598 1.00 76.65 A O1- +ATOM 1563 N SER A1029 28.079 38.842 2.336 1.00 30.58 A N +ATOM 1564 CA SER A1029 29.053 37.812 1.999 1.00 29.39 A C +ATOM 1565 C SER A1029 29.979 37.470 3.195 1.00 28.91 A C +ATOM 1566 O SER A1029 31.194 37.161 3.037 1.00 31.47 A O +ATOM 1567 CB SER A1029 29.784 38.278 0.724 1.00 32.37 A C +ATOM 1568 OG SER A1029 30.397 37.209 0.073 1.00 37.34 A O +ATOM 1569 N LYS A1030 29.380 37.474 4.399 1.00 28.67 A N +ATOM 1570 CA LYS A1030 30.098 37.153 5.651 1.00 27.55 A C +ATOM 1571 C LYS A1030 29.807 35.732 6.090 1.00 27.40 A C +ATOM 1572 O LYS A1030 28.650 35.379 6.274 1.00 26.99 A O +ATOM 1573 CB LYS A1030 29.659 38.081 6.799 1.00 27.80 A C +ATOM 1574 CG LYS A1030 30.302 39.474 6.639 1.00 35.15 A C +ATOM 1575 CD LYS A1030 29.773 40.506 7.659 1.00 43.33 A C +ATOM 1576 CE LYS A1030 29.664 39.945 9.086 1.00 51.09 A C +ATOM 1577 NZ LYS A1030 29.590 41.027 10.116 1.00 45.22 A N1+ +ATOM 1578 N PHE A1031 30.858 34.956 6.300 1.00 23.64 A N +ATOM 1579 CA PHE A1031 30.746 33.567 6.748 1.00 26.79 A C +ATOM 1580 C PHE A1031 31.438 33.355 8.069 1.00 27.99 A C +ATOM 1581 O PHE A1031 32.557 33.833 8.261 1.00 27.24 A O +ATOM 1582 CB PHE A1031 31.335 32.649 5.677 1.00 21.96 A C +ATOM 1583 CG PHE A1031 30.644 32.843 4.367 1.00 21.71 A C +ATOM 1584 CD1 PHE A1031 31.018 33.904 3.488 1.00 24.31 A C +ATOM 1585 CD2 PHE A1031 29.535 32.037 4.062 1.00 21.37 A C +ATOM 1586 CE1 PHE A1031 30.294 34.097 2.298 1.00 22.12 A C +ATOM 1587 CE2 PHE A1031 28.847 32.175 2.879 1.00 22.81 A C +ATOM 1588 CZ PHE A1031 29.191 33.230 2.001 1.00 20.98 A C +ATOM 1589 N SER A1032 30.794 32.550 8.914 1.00 24.91 A N +ATOM 1590 CA SER A1032 31.240 32.342 10.277 1.00 23.38 A C +ATOM 1591 C SER A1032 30.781 30.972 10.739 1.00 24.66 A C +ATOM 1592 O SER A1032 29.980 30.301 10.054 1.00 22.47 A O +ATOM 1593 CB SER A1032 30.623 33.432 11.159 1.00 25.91 A C +ATOM 1594 OG SER A1032 29.181 33.310 11.164 1.00 27.92 A O +ATOM 1595 N VAL A1033 31.220 30.565 11.932 1.00 21.10 A N +ATOM 1596 CA VAL A1033 30.633 29.354 12.490 1.00 21.97 A C +ATOM 1597 C VAL A1033 29.058 29.476 12.499 1.00 21.42 A C +ATOM 1598 O VAL A1033 28.337 28.493 12.268 1.00 20.60 A O +ATOM 1599 CB VAL A1033 31.252 29.137 13.906 1.00 21.78 A C +ATOM 1600 CG1 VAL A1033 30.486 28.079 14.652 1.00 24.64 A C +ATOM 1601 CG2 VAL A1033 32.735 28.761 13.737 1.00 22.15 A C +ATOM 1602 N ALA A1034 28.553 30.684 12.770 1.00 21.81 A N +ATOM 1603 CA ALA A1034 27.108 30.861 12.964 1.00 20.92 A C +ATOM 1604 C ALA A1034 26.411 30.665 11.591 1.00 21.59 A C +ATOM 1605 O ALA A1034 25.276 30.208 11.572 1.00 21.82 A O +ATOM 1606 CB ALA A1034 26.817 32.288 13.472 1.00 24.58 A C +ATOM 1607 N SER A1035 27.062 31.029 10.461 1.00 22.02 A N +ATOM 1608 CA SER A1035 26.432 30.790 9.141 1.00 22.88 A C +ATOM 1609 C SER A1035 26.522 29.317 8.783 1.00 21.68 A C +ATOM 1610 O SER A1035 25.582 28.784 8.168 1.00 20.38 A O +ATOM 1611 CB SER A1035 26.935 31.724 8.020 1.00 22.46 A C +ATOM 1612 OG SER A1035 28.306 31.483 7.739 1.00 22.77 A O +ATOM 1613 N ASP A1036 27.579 28.607 9.230 1.00 19.42 A N +ATOM 1614 CA ASP A1036 27.574 27.165 9.112 1.00 18.58 A C +ATOM 1615 C ASP A1036 26.454 26.560 9.914 1.00 19.67 A C +ATOM 1616 O ASP A1036 25.867 25.559 9.478 1.00 18.67 A O +ATOM 1617 CB ASP A1036 28.900 26.537 9.595 1.00 19.60 A C +ATOM 1618 CG ASP A1036 29.986 26.594 8.550 1.00 19.90 A C +ATOM 1619 OD1 ASP A1036 29.698 26.904 7.376 1.00 19.79 A O +ATOM 1620 OD2 ASP A1036 31.162 26.301 8.880 1.00 19.80 A O1- +ATOM 1621 N VAL A1037 26.182 27.095 11.118 1.00 18.81 A N +ATOM 1622 CA VAL A1037 25.037 26.556 11.918 1.00 19.23 A C +ATOM 1623 C VAL A1037 23.704 26.762 11.181 1.00 18.60 A C +ATOM 1624 O VAL A1037 22.842 25.871 11.146 1.00 19.82 A O +ATOM 1625 CB VAL A1037 24.965 27.163 13.337 1.00 21.87 A C +ATOM 1626 CG1 VAL A1037 23.594 26.867 14.020 1.00 18.22 A C +ATOM 1627 CG2 VAL A1037 26.166 26.687 14.162 1.00 20.94 A C +ATOM 1628 N TRP A1038 23.548 27.934 10.594 1.00 19.47 A N +ATOM 1629 CA TRP A1038 22.338 28.174 9.732 1.00 21.99 A C +ATOM 1630 C TRP A1038 22.198 27.103 8.660 1.00 22.34 A C +ATOM 1631 O TRP A1038 21.118 26.484 8.509 1.00 21.20 A O +ATOM 1632 CB TRP A1038 22.416 29.525 9.062 1.00 21.82 A C +ATOM 1633 CG TRP A1038 21.235 29.784 8.116 1.00 22.04 A C +ATOM 1634 CD1 TRP A1038 21.020 29.260 6.868 1.00 21.44 A C +ATOM 1635 CD2 TRP A1038 20.141 30.758 8.352 1.00 25.32 A C +ATOM 1636 CE2 TRP A1038 19.277 30.714 7.155 1.00 24.26 A C +ATOM 1637 CE3 TRP A1038 19.823 31.641 9.393 1.00 23.06 A C +ATOM 1638 NE1 TRP A1038 19.823 29.761 6.318 1.00 22.67 A N +ATOM 1639 CZ2 TRP A1038 18.108 31.516 7.038 1.00 22.03 A C +ATOM 1640 CZ3 TRP A1038 18.667 32.470 9.266 1.00 24.18 A C +ATOM 1641 CH2 TRP A1038 17.805 32.365 8.104 1.00 24.83 A C +ATOM 1642 N SER A1039 23.280 26.817 7.902 1.00 19.10 A N +ATOM 1643 CA SER A1039 23.253 25.752 6.878 1.00 20.18 A C +ATOM 1644 C SER A1039 23.008 24.407 7.436 1.00 20.08 A C +ATOM 1645 O SER A1039 22.318 23.590 6.810 1.00 19.73 A O +ATOM 1646 CB SER A1039 24.580 25.646 6.002 1.00 22.82 A C +ATOM 1647 OG SER A1039 24.897 26.930 5.598 1.00 28.78 A O +ATOM 1648 N PHE A1040 23.515 24.137 8.643 1.00 18.10 A N +ATOM 1649 CA PHE A1040 23.187 22.894 9.246 1.00 20.49 A C +ATOM 1650 C PHE A1040 21.608 22.757 9.502 1.00 19.06 A C +ATOM 1651 O PHE A1040 21.048 21.636 9.499 1.00 19.01 A O +ATOM 1652 CB PHE A1040 23.953 22.738 10.619 1.00 21.53 A C +ATOM 1653 CG PHE A1040 23.448 21.588 11.424 1.00 24.28 A C +ATOM 1654 CD1 PHE A1040 23.835 20.276 11.114 1.00 24.45 A C +ATOM 1655 CD2 PHE A1040 22.518 21.796 12.456 1.00 26.46 A C +ATOM 1656 CE1 PHE A1040 23.380 19.179 11.827 1.00 28.78 A C +ATOM 1657 CE2 PHE A1040 22.019 20.695 13.180 1.00 29.37 A C +ATOM 1658 CZ PHE A1040 22.441 19.385 12.865 1.00 31.21 A C +ATOM 1659 N GLY A1041 20.917 23.861 9.838 1.00 19.43 A N +ATOM 1660 CA GLY A1041 19.471 23.705 10.040 1.00 18.04 A C +ATOM 1661 C GLY A1041 18.880 23.268 8.672 1.00 18.89 A C +ATOM 1662 O GLY A1041 17.918 22.502 8.627 1.00 21.63 A O +ATOM 1663 N VAL A1042 19.446 23.759 7.571 1.00 21.82 A N +ATOM 1664 CA VAL A1042 18.991 23.348 6.214 1.00 21.33 A C +ATOM 1665 C VAL A1042 19.267 21.863 5.941 1.00 21.23 A C +ATOM 1666 O VAL A1042 18.428 21.135 5.348 1.00 19.53 A O +ATOM 1667 CB VAL A1042 19.538 24.272 5.061 1.00 20.40 A C +ATOM 1668 CG1 VAL A1042 18.936 23.875 3.688 1.00 21.79 A C +ATOM 1669 CG2 VAL A1042 19.359 25.771 5.327 1.00 18.90 A C +ATOM 1670 N VAL A1043 20.452 21.368 6.350 1.00 20.97 A N +ATOM 1671 CA VAL A1043 20.712 19.913 6.288 1.00 21.24 A C +ATOM 1672 C VAL A1043 19.655 19.082 7.058 1.00 21.97 A C +ATOM 1673 O VAL A1043 19.157 18.057 6.594 1.00 20.66 A O +ATOM 1674 CB VAL A1043 22.140 19.642 6.815 1.00 20.24 A C +ATOM 1675 CG1 VAL A1043 22.363 18.204 7.170 1.00 21.92 A C +ATOM 1676 CG2 VAL A1043 23.150 20.071 5.756 1.00 19.53 A C +ATOM 1677 N LEU A1044 19.312 19.538 8.245 1.00 23.71 A N +ATOM 1678 CA LEU A1044 18.333 18.828 9.062 1.00 24.72 A C +ATOM 1679 C LEU A1044 16.980 18.771 8.327 1.00 23.04 A C +ATOM 1680 O LEU A1044 16.384 17.710 8.277 1.00 23.98 A O +ATOM 1681 CB LEU A1044 18.233 19.485 10.458 1.00 25.02 A C +ATOM 1682 CG LEU A1044 17.674 18.730 11.661 1.00 33.68 A C +ATOM 1683 CD1 LEU A1044 18.143 17.274 11.682 1.00 33.82 A C +ATOM 1684 CD2 LEU A1044 18.087 19.562 12.897 1.00 32.10 A C +ATOM 1685 N TYR A1045 16.593 19.890 7.737 1.00 20.80 A N +ATOM 1686 CA TYR A1045 15.469 19.985 6.820 1.00 24.69 A C +ATOM 1687 C TYR A1045 15.591 18.979 5.665 1.00 26.91 A C +ATOM 1688 O TYR A1045 14.649 18.205 5.382 1.00 25.36 A O +ATOM 1689 CB TYR A1045 15.311 21.411 6.291 1.00 23.68 A C +ATOM 1690 CG TYR A1045 14.125 21.499 5.297 1.00 26.63 A C +ATOM 1691 CD1 TYR A1045 14.328 21.242 3.962 1.00 24.50 A C +ATOM 1692 CD2 TYR A1045 12.801 21.780 5.741 1.00 28.37 A C +ATOM 1693 CE1 TYR A1045 13.293 21.307 3.039 1.00 27.12 A C +ATOM 1694 CE2 TYR A1045 11.735 21.852 4.822 1.00 26.72 A C +ATOM 1695 CZ TYR A1045 11.986 21.565 3.492 1.00 26.82 A C +ATOM 1696 OH TYR A1045 11.019 21.597 2.528 1.00 26.82 A O +ATOM 1697 N GLU A1046 16.757 18.979 4.977 1.00 25.08 A N +ATOM 1698 CA GLU A1046 16.948 18.074 3.875 1.00 23.47 A C +ATOM 1699 C GLU A1046 16.709 16.659 4.345 1.00 21.38 A C +ATOM 1700 O GLU A1046 15.979 15.965 3.665 1.00 26.05 A O +ATOM 1701 CB GLU A1046 18.383 18.124 3.298 1.00 22.32 A C +ATOM 1702 CG GLU A1046 18.689 19.377 2.539 1.00 20.67 A C +ATOM 1703 CD GLU A1046 20.074 19.240 1.996 1.00 23.25 A C +ATOM 1704 OE1 GLU A1046 20.194 18.588 0.910 1.00 24.16 A O +ATOM 1705 OE2 GLU A1046 21.017 19.753 2.699 1.00 21.42 A O1- +ATOM 1706 N LEU A1047 17.288 16.240 5.479 1.00 21.02 A N +ATOM 1707 CA LEU A1047 17.212 14.883 6.002 1.00 22.16 A C +ATOM 1708 C LEU A1047 15.751 14.491 6.286 1.00 24.71 A C +ATOM 1709 O LEU A1047 15.314 13.391 5.911 1.00 25.14 A O +ATOM 1710 CB LEU A1047 17.951 14.710 7.353 1.00 21.27 A C +ATOM 1711 CG LEU A1047 19.508 14.834 7.222 1.00 22.85 A C +ATOM 1712 CD1 LEU A1047 20.091 14.702 8.591 1.00 19.27 A C +ATOM 1713 CD2 LEU A1047 20.091 13.891 6.190 1.00 22.63 A C +ATOM 1714 N PHE A1048 15.045 15.403 6.941 1.00 27.30 A N +ATOM 1715 CA PHE A1048 13.660 15.084 7.354 1.00 27.08 A C +ATOM 1716 C PHE A1048 12.618 15.176 6.245 1.00 28.55 A C +ATOM 1717 O PHE A1048 11.466 14.725 6.465 1.00 29.94 A O +ATOM 1718 CB PHE A1048 13.298 15.813 8.658 1.00 26.22 A C +ATOM 1719 CG PHE A1048 13.869 15.101 9.878 1.00 27.61 A C +ATOM 1720 CD1 PHE A1048 15.228 15.260 10.241 1.00 25.37 A C +ATOM 1721 CD2 PHE A1048 13.107 14.152 10.550 1.00 25.66 A C +ATOM 1722 CE1 PHE A1048 15.778 14.508 11.262 1.00 27.31 A C +ATOM 1723 CE2 PHE A1048 13.645 13.423 11.614 1.00 27.28 A C +ATOM 1724 CZ PHE A1048 14.980 13.623 11.975 1.00 26.62 A C +ATOM 1725 N THR A1049 12.983 15.750 5.094 1.00 27.18 A N +ATOM 1726 CA THR A1049 12.144 15.707 3.882 1.00 30.16 A C +ATOM 1727 C THR A1049 12.524 14.512 2.965 1.00 31.22 A C +ATOM 1728 O THR A1049 11.973 14.357 1.863 1.00 30.82 A O +ATOM 1729 CB THR A1049 12.237 16.950 3.013 1.00 31.37 A C +ATOM 1730 CG2 THR A1049 11.693 18.188 3.752 1.00 32.00 A C +ATOM 1731 OG1 THR A1049 13.597 17.127 2.554 1.00 33.99 A O +ATOM 1732 N TYR A1050 13.493 13.721 3.411 1.00 30.39 A N +ATOM 1733 CA TYR A1050 13.959 12.490 2.694 1.00 32.32 A C +ATOM 1734 C TYR A1050 14.387 12.838 1.295 1.00 35.47 A C +ATOM 1735 O TYR A1050 14.246 12.016 0.363 1.00 32.24 A O +ATOM 1736 CB TYR A1050 12.860 11.420 2.697 1.00 36.82 A C +ATOM 1737 CG TYR A1050 12.793 10.791 4.043 1.00 38.60 A C +ATOM 1738 CD1 TYR A1050 13.661 9.765 4.369 1.00 39.98 A C +ATOM 1739 CD2 TYR A1050 11.922 11.259 5.017 1.00 38.48 A C +ATOM 1740 CE1 TYR A1050 13.651 9.188 5.637 1.00 42.20 A C +ATOM 1741 CE2 TYR A1050 11.899 10.673 6.294 1.00 40.04 A C +ATOM 1742 CZ TYR A1050 12.769 9.663 6.587 1.00 40.45 A C +ATOM 1743 OH TYR A1050 12.769 9.068 7.825 1.00 47.35 A O +ATOM 1744 N ILE A1051 14.852 14.093 1.145 1.00 35.25 A N +ATOM 1745 CA ILE A1051 15.303 14.682 -0.135 1.00 36.43 A C +ATOM 1746 C ILE A1051 14.177 14.656 -1.185 1.00 44.10 A C +ATOM 1747 O ILE A1051 14.461 14.574 -2.377 1.00 44.45 A O +ATOM 1748 CB ILE A1051 16.601 13.965 -0.701 1.00 40.73 A C +ATOM 1749 CG1 ILE A1051 17.578 13.520 0.418 1.00 38.83 A C +ATOM 1750 CG2 ILE A1051 17.348 14.853 -1.705 1.00 44.15 A C +ATOM 1751 CD1 ILE A1051 18.063 14.667 1.259 1.00 39.98 A C +ATOM 1752 N GLU A1052 12.899 14.706 -0.784 1.00 41.31 A N +ATOM 1753 CA GLU A1052 11.828 14.844 -1.799 1.00 39.52 A C +ATOM 1754 C GLU A1052 12.034 16.121 -2.609 1.00 44.37 A C +ATOM 1755 O GLU A1052 12.058 17.239 -2.042 1.00 38.00 A O +ATOM 1756 CB GLU A1052 10.461 14.836 -1.133 1.00 42.92 A C +ATOM 1757 CG GLU A1052 9.303 14.626 -2.104 1.00 47.64 A C +ATOM 1758 CD GLU A1052 7.943 14.755 -1.445 1.00 52.11 A C +ATOM 1759 OE1 GLU A1052 7.877 14.620 -0.214 1.00 44.27 A O +ATOM 1760 OE2 GLU A1052 6.932 15.010 -2.150 1.00 56.69 A O1- +ATOM 1761 N LYS A1053 12.194 15.963 -3.932 1.00 48.80 A N +ATOM 1762 CA LYS A1053 12.620 17.074 -4.824 1.00 49.86 A C +ATOM 1763 C LYS A1053 11.658 18.284 -4.804 1.00 47.70 A C +ATOM 1764 O LYS A1053 12.107 19.445 -4.748 1.00 39.23 A O +ATOM 1765 CB LYS A1053 12.885 16.588 -6.271 1.00 63.02 A C +ATOM 1766 CG LYS A1053 13.081 17.722 -7.292 1.00 69.94 A C +ATOM 1767 CD LYS A1053 13.786 17.277 -8.570 1.00 75.79 A C +ATOM 1768 CE LYS A1053 14.842 18.301 -8.986 1.00 78.19 A C +ATOM 1769 NZ LYS A1053 15.912 17.696 -9.832 1.00 81.96 A N1+ +ATOM 1770 N SER A1054 10.351 18.012 -4.813 1.00 41.97 A N +ATOM 1771 CA SER A1054 9.353 19.091 -4.738 1.00 41.63 A C +ATOM 1772 C SER A1054 9.434 19.782 -3.377 1.00 41.36 A C +ATOM 1773 O SER A1054 8.816 20.853 -3.168 1.00 40.95 A O +ATOM 1774 CB SER A1054 7.916 18.552 -4.934 1.00 44.45 A C +ATOM 1775 OG SER A1054 7.611 17.553 -3.950 1.00 49.12 A O +ATOM 1776 N LYS A1055 10.160 19.167 -2.439 1.00 35.41 A N +ATOM 1777 CA LYS A1055 10.351 19.808 -1.132 1.00 40.57 A C +ATOM 1778 C LYS A1055 11.789 20.341 -0.800 1.00 36.41 A C +ATOM 1779 O LYS A1055 12.048 20.744 0.346 1.00 31.14 A O +ATOM 1780 CB LYS A1055 9.883 18.882 -0.030 1.00 35.71 A C +ATOM 1781 CG LYS A1055 8.445 18.377 -0.161 1.00 51.12 A C +ATOM 1782 CD LYS A1055 7.451 19.500 -0.437 1.00 51.51 A C +ATOM 1783 CE LYS A1055 6.032 19.119 -0.039 1.00 64.93 A C +ATOM 1784 NZ LYS A1055 5.785 17.661 -0.253 1.00 63.63 A N1+ +ATOM 1785 N SER A1056 12.674 20.356 -1.793 1.00 32.75 A N +ATOM 1786 CA SER A1056 14.045 20.723 -1.584 1.00 31.22 A C +ATOM 1787 C SER A1056 14.070 22.232 -1.206 1.00 28.22 A C +ATOM 1788 O SER A1056 13.144 22.993 -1.493 1.00 30.74 A O +ATOM 1789 CB SER A1056 14.857 20.410 -2.842 1.00 28.33 A C +ATOM 1790 OG SER A1056 14.556 21.361 -3.845 1.00 27.22 A O +ATOM 1791 N PRO A1057 15.138 22.664 -0.516 1.00 29.19 A N +ATOM 1792 CA PRO A1057 15.272 24.101 -0.218 1.00 26.14 A C +ATOM 1793 C PRO A1057 15.119 25.017 -1.463 1.00 25.83 A C +ATOM 1794 O PRO A1057 14.415 25.996 -1.385 1.00 28.26 A O +ATOM 1795 CB PRO A1057 16.658 24.200 0.473 1.00 25.97 A C +ATOM 1796 CG PRO A1057 16.785 22.800 1.116 1.00 26.01 A C +ATOM 1797 CD PRO A1057 16.205 21.846 0.096 1.00 24.67 A C +ATOM 1798 N PRO A1058 15.769 24.692 -2.613 1.00 25.09 A N +ATOM 1799 CA PRO A1058 15.536 25.556 -3.758 1.00 23.26 A C +ATOM 1800 C PRO A1058 14.057 25.546 -4.206 1.00 23.69 A C +ATOM 1801 O PRO A1058 13.541 26.618 -4.483 1.00 27.65 A O +ATOM 1802 CB PRO A1058 16.438 24.908 -4.846 1.00 23.99 A C +ATOM 1803 CG PRO A1058 17.639 24.452 -3.991 1.00 24.11 A C +ATOM 1804 CD PRO A1058 16.856 23.713 -2.909 1.00 23.17 A C +ATOM 1805 N ALA A1059 13.418 24.377 -4.242 1.00 24.22 A N +ATOM 1806 CA ALA A1059 12.007 24.351 -4.727 1.00 27.25 A C +ATOM 1807 C ALA A1059 11.127 25.142 -3.780 1.00 27.84 A C +ATOM 1808 O ALA A1059 10.256 25.890 -4.225 1.00 25.53 A O +ATOM 1809 CB ALA A1059 11.515 22.926 -4.833 1.00 27.69 A C +ATOM 1810 N GLU A1060 11.349 24.993 -2.468 1.00 25.20 A N +ATOM 1811 CA GLU A1060 10.476 25.665 -1.478 1.00 26.29 A C +ATOM 1812 C GLU A1060 10.746 27.149 -1.409 1.00 27.93 A C +ATOM 1813 O GLU A1060 9.796 27.938 -1.394 1.00 28.03 A O +ATOM 1814 CB GLU A1060 10.560 25.035 -0.084 1.00 25.80 A C +ATOM 1815 CG GLU A1060 10.095 23.593 -0.055 1.00 28.01 A C +ATOM 1816 CD GLU A1060 8.552 23.471 0.178 1.00 37.80 A C +ATOM 1817 OE1 GLU A1060 7.854 24.437 0.558 1.00 33.70 A O +ATOM 1818 OE2 GLU A1060 8.029 22.376 -0.017 1.00 48.66 A O1- +ATOM 1819 N PHE A1061 12.036 27.568 -1.447 1.00 24.04 A N +ATOM 1820 CA PHE A1061 12.277 28.999 -1.423 1.00 18.99 A C +ATOM 1821 C PHE A1061 11.764 29.683 -2.684 1.00 23.38 A C +ATOM 1822 O PHE A1061 11.315 30.841 -2.597 1.00 22.61 A O +ATOM 1823 CB PHE A1061 13.766 29.361 -1.235 1.00 19.58 A C +ATOM 1824 CG PHE A1061 14.205 29.303 0.240 1.00 22.24 A C +ATOM 1825 CD1 PHE A1061 13.568 30.076 1.197 1.00 21.41 A C +ATOM 1826 CD2 PHE A1061 15.261 28.487 0.652 1.00 23.00 A C +ATOM 1827 CE1 PHE A1061 13.986 30.055 2.548 1.00 24.14 A C +ATOM 1828 CE2 PHE A1061 15.677 28.465 1.994 1.00 22.27 A C +ATOM 1829 CZ PHE A1061 15.010 29.223 2.942 1.00 21.18 A C +ATOM 1830 N MET A1062 11.922 29.023 -3.831 1.00 24.61 A N +ATOM 1831 CA MET A1062 11.466 29.584 -5.110 1.00 27.27 A C +ATOM 1832 C MET A1062 9.947 29.747 -5.074 1.00 23.38 A C +ATOM 1833 O MET A1062 9.429 30.732 -5.547 1.00 24.96 A O +ATOM 1834 CB MET A1062 11.861 28.718 -6.290 1.00 26.21 A C +ATOM 1835 CG MET A1062 13.332 28.921 -6.713 1.00 24.25 A C +ATOM 1836 SD MET A1062 13.918 30.575 -6.887 1.00 26.03 A S +ATOM 1837 CE MET A1062 12.793 31.271 -8.209 1.00 25.16 A C +ATOM 1838 N ARG A1063 9.262 28.785 -4.506 1.00 23.59 A N +ATOM 1839 CA ARG A1063 7.825 28.968 -4.369 1.00 27.56 A C +ATOM 1840 C ARG A1063 7.470 30.181 -3.508 1.00 28.44 A C +ATOM 1841 O ARG A1063 6.734 31.070 -3.936 1.00 26.92 A O +ATOM 1842 CB ARG A1063 7.215 27.653 -3.927 1.00 30.03 A C +ATOM 1843 CG ARG A1063 5.737 27.670 -3.602 1.00 33.29 A C +ATOM 1844 CD ARG A1063 5.289 26.394 -2.891 1.00 35.10 A C +ATOM 1845 NE ARG A1063 5.872 26.184 -1.532 1.00 40.46 A N +ATOM 1846 CZ ARG A1063 5.589 26.876 -0.420 1.00 44.31 A C +ATOM 1847 NH1 ARG A1063 4.724 27.919 -0.426 1.00 39.95 A N1+ +ATOM 1848 NH2 ARG A1063 6.223 26.552 0.730 1.00 38.24 A N +ATOM 1849 N MET A1064 8.125 30.349 -2.361 1.00 27.23 A N +ATOM 1850 CA MET A1064 7.868 31.495 -1.511 1.00 22.44 A C +ATOM 1851 C MET A1064 8.218 32.841 -2.091 1.00 25.86 A C +ATOM 1852 O MET A1064 7.549 33.863 -1.778 1.00 24.65 A O +ATOM 1853 CB MET A1064 8.572 31.300 -0.138 1.00 25.77 A C +ATOM 1854 CG MET A1064 7.967 30.115 0.613 1.00 25.86 A C +ATOM 1855 SD MET A1064 8.708 29.945 2.273 1.00 28.77 A S +ATOM 1856 CE MET A1064 10.005 28.806 1.921 1.00 25.72 A C +ATOM 1857 N ILE A1065 9.257 32.952 -2.925 1.00 20.30 A N +ATOM 1858 CA ILE A1065 9.539 34.290 -3.472 1.00 21.33 A C +ATOM 1859 C ILE A1065 8.779 34.450 -4.804 1.00 20.52 A C +ATOM 1860 O ILE A1065 8.746 35.517 -5.310 1.00 24.84 A O +ATOM 1861 CB ILE A1065 11.043 34.616 -3.640 1.00 24.41 A C +ATOM 1862 CG1 ILE A1065 11.682 33.694 -4.724 1.00 23.04 A C +ATOM 1863 CG2 ILE A1065 11.774 34.521 -2.241 1.00 26.27 A C +ATOM 1864 CD1 ILE A1065 13.158 34.010 -5.029 1.00 22.11 A C +ATOM 1865 N GLY A1066 8.270 33.360 -5.360 1.00 23.39 A N +ATOM 1866 CA GLY A1066 7.590 33.392 -6.681 1.00 27.79 A C +ATOM 1867 C GLY A1066 8.559 32.811 -7.742 1.00 27.59 A C +ATOM 1868 O GLY A1066 9.728 33.285 -7.879 1.00 25.01 A O +ATOM 1869 N ASN A1067 8.135 31.785 -8.461 1.00 30.22 A N +ATOM 1870 CA ASN A1067 8.978 31.184 -9.530 1.00 29.77 A C +ATOM 1871 C ASN A1067 9.354 32.119 -10.707 1.00 29.70 A C +ATOM 1872 O ASN A1067 10.177 31.779 -11.564 1.00 30.76 A O +ATOM 1873 CB ASN A1067 8.316 29.946 -10.064 1.00 36.74 A C +ATOM 1874 CG ASN A1067 8.144 28.920 -9.004 1.00 39.70 A C +ATOM 1875 ND2 ASN A1067 6.956 28.781 -8.514 1.00 48.77 A N +ATOM 1876 OD1 ASN A1067 9.092 28.309 -8.591 1.00 42.93 A O +ATOM 1877 N ASP A1068 8.778 33.309 -10.751 1.00 28.41 A N +ATOM 1878 CA ASP A1068 9.138 34.263 -11.814 1.00 28.58 A C +ATOM 1879 C ASP A1068 10.448 34.972 -11.509 1.00 29.32 A C +ATOM 1880 O ASP A1068 10.983 35.689 -12.363 1.00 28.35 A O +ATOM 1881 CB ASP A1068 8.031 35.313 -11.931 1.00 32.40 A C +ATOM 1882 CG ASP A1068 7.697 35.938 -10.554 1.00 31.54 A C +ATOM 1883 OD1 ASP A1068 7.463 35.218 -9.605 1.00 34.02 A O +ATOM 1884 OD2 ASP A1068 7.755 37.129 -10.402 1.00 35.37 A O1- +ATOM 1885 N LYS A1069 10.969 34.839 -10.275 1.00 26.31 A N +ATOM 1886 CA LYS A1069 12.178 35.565 -9.932 1.00 23.17 A C +ATOM 1887 C LYS A1069 13.371 34.837 -10.538 1.00 21.83 A C +ATOM 1888 O LYS A1069 13.421 33.624 -10.505 1.00 23.88 A O +ATOM 1889 CB LYS A1069 12.381 35.706 -8.377 1.00 22.35 A C +ATOM 1890 CG LYS A1069 11.060 36.207 -7.732 1.00 24.08 A C +ATOM 1891 CD LYS A1069 10.637 37.570 -8.301 1.00 24.91 A C +ATOM 1892 CE LYS A1069 9.455 38.211 -7.491 1.00 27.13 A C +ATOM 1893 NZ LYS A1069 8.353 37.252 -7.283 1.00 29.57 A N1+ +ATOM 1894 N GLN A1070 14.312 35.610 -11.035 1.00 23.41 A N +ATOM 1895 CA GLN A1070 15.448 35.059 -11.818 1.00 25.31 A C +ATOM 1896 C GLN A1070 16.764 35.724 -11.472 1.00 22.25 A C +ATOM 1897 O GLN A1070 16.826 36.915 -11.154 1.00 23.86 A O +ATOM 1898 CB GLN A1070 15.165 35.291 -13.321 1.00 23.27 A C +ATOM 1899 CG GLN A1070 14.030 34.382 -13.838 1.00 25.75 A C +ATOM 1900 CD GLN A1070 13.856 34.479 -15.352 1.00 23.37 A C +ATOM 1901 NE2 GLN A1070 13.735 35.680 -15.821 1.00 19.95 A N +ATOM 1902 OE1 GLN A1070 13.813 33.470 -16.075 1.00 25.32 A O +ATOM 1903 N GLY A1071 17.858 34.991 -11.651 1.00 28.15 A N +ATOM 1904 CA GLY A1071 19.178 35.636 -11.438 1.00 24.54 A C +ATOM 1905 C GLY A1071 19.262 36.408 -10.128 1.00 28.73 A C +ATOM 1906 O GLY A1071 18.762 35.958 -9.040 1.00 24.53 A O +ATOM 1907 N GLN A1072 19.927 37.548 -10.201 1.00 26.08 A N +ATOM 1908 CA GLN A1072 20.178 38.342 -8.976 1.00 28.77 A C +ATOM 1909 C GLN A1072 18.890 38.753 -8.201 1.00 31.38 A C +ATOM 1910 O GLN A1072 18.972 38.930 -7.003 1.00 26.37 A O +ATOM 1911 CB GLN A1072 21.036 39.564 -9.258 1.00 30.71 A C +ATOM 1912 CG GLN A1072 20.331 40.578 -10.150 1.00 38.51 A C +ATOM 1913 CD GLN A1072 21.259 41.719 -10.546 1.00 51.44 A C +ATOM 1914 NE2 GLN A1072 21.933 42.341 -9.547 1.00 56.07 A N +ATOM 1915 OE1 GLN A1072 21.386 42.033 -11.733 1.00 56.47 A O +ATOM 1916 N MET A1073 17.726 38.847 -8.872 1.00 27.58 A N +ATOM 1917 CA MET A1073 16.425 39.029 -8.174 1.00 27.59 A C +ATOM 1918 C MET A1073 16.056 37.949 -7.194 1.00 25.35 A C +ATOM 1919 O MET A1073 15.319 38.221 -6.226 1.00 30.48 A O +ATOM 1920 CB MET A1073 15.268 39.239 -9.179 1.00 32.05 A C +ATOM 1921 CG MET A1073 15.455 40.556 -9.926 1.00 31.11 A C +ATOM 1922 SD MET A1073 15.848 42.004 -8.878 1.00 47.15 A S +ATOM 1923 CE MET A1073 14.334 42.184 -7.929 1.00 41.05 A C +ATOM 1924 N ILE A1074 16.444 36.688 -7.477 1.00 22.19 A N +ATOM 1925 CA ILE A1074 16.311 35.649 -6.457 1.00 25.97 A C +ATOM 1926 C ILE A1074 16.945 36.031 -5.120 1.00 27.61 A C +ATOM 1927 O ILE A1074 16.279 35.936 -4.065 1.00 25.95 A O +ATOM 1928 CB ILE A1074 16.824 34.278 -6.932 1.00 22.97 A C +ATOM 1929 CG1 ILE A1074 16.058 33.847 -8.192 1.00 21.81 A C +ATOM 1930 CG2 ILE A1074 16.822 33.268 -5.775 1.00 22.13 A C +ATOM 1931 CD1 ILE A1074 16.611 32.573 -8.900 1.00 22.58 A C +ATOM 1932 N VAL A1075 18.194 36.486 -5.179 1.00 27.11 A N +ATOM 1933 CA VAL A1075 18.949 36.878 -3.975 1.00 25.63 A C +ATOM 1934 C VAL A1075 18.263 38.097 -3.305 1.00 27.60 A C +ATOM 1935 O VAL A1075 18.034 38.088 -2.089 1.00 24.93 A O +ATOM 1936 CB VAL A1075 20.419 37.215 -4.322 1.00 23.16 A C +ATOM 1937 CG1 VAL A1075 21.193 37.575 -3.066 1.00 23.76 A C +ATOM 1938 CG2 VAL A1075 21.080 35.992 -5.033 1.00 26.61 A C +ATOM 1939 N PHE A1076 17.881 39.111 -4.091 1.00 29.65 A N +ATOM 1940 CA PHE A1076 17.082 40.223 -3.556 1.00 29.89 A C +ATOM 1941 C PHE A1076 15.856 39.749 -2.802 1.00 30.40 A C +ATOM 1942 O PHE A1076 15.682 40.147 -1.641 1.00 24.34 A O +ATOM 1943 CB PHE A1076 16.665 41.236 -4.640 1.00 36.64 A C +ATOM 1944 CG PHE A1076 15.712 42.323 -4.138 1.00 38.13 A C +ATOM 1945 CD1 PHE A1076 16.204 43.496 -3.499 1.00 40.25 A C +ATOM 1946 CD2 PHE A1076 14.339 42.187 -4.273 1.00 38.26 A C +ATOM 1947 CE1 PHE A1076 15.331 44.488 -3.037 1.00 43.31 A C +ATOM 1948 CE2 PHE A1076 13.458 43.182 -3.820 1.00 37.78 A C +ATOM 1949 CZ PHE A1076 13.958 44.339 -3.205 1.00 41.71 A C +ATOM 1950 N HIS A1077 15.013 38.910 -3.431 1.00 27.40 A N +ATOM 1951 CA HIS A1077 13.756 38.472 -2.783 1.00 26.78 A C +ATOM 1952 C HIS A1077 13.936 37.484 -1.694 1.00 25.30 A C +ATOM 1953 O HIS A1077 13.199 37.509 -0.692 1.00 25.51 A O +ATOM 1954 CB HIS A1077 12.747 37.940 -3.820 1.00 28.63 A C +ATOM 1955 CG HIS A1077 12.203 39.033 -4.696 1.00 31.72 A C +ATOM 1956 CD2 HIS A1077 11.188 39.984 -4.455 1.00 32.81 A C +ATOM 1957 ND1 HIS A1077 12.749 39.355 -5.905 1.00 35.11 A N +ATOM 1958 CE1 HIS A1077 12.082 40.428 -6.415 1.00 33.23 A C +ATOM 1959 NE2 HIS A1077 11.154 40.814 -5.533 1.00 33.13 A N +ATOM 1960 N LEU A1078 14.954 36.620 -1.823 1.00 22.10 A N +ATOM 1961 CA LEU A1078 15.331 35.712 -0.725 1.00 24.42 A C +ATOM 1962 C LEU A1078 15.720 36.483 0.560 1.00 26.15 A C +ATOM 1963 O LEU A1078 15.274 36.074 1.621 1.00 24.92 A O +ATOM 1964 CB LEU A1078 16.448 34.732 -1.175 1.00 23.71 A C +ATOM 1965 CG LEU A1078 16.962 33.686 -0.180 1.00 24.42 A C +ATOM 1966 CD1 LEU A1078 15.766 32.875 0.395 1.00 21.40 A C +ATOM 1967 CD2 LEU A1078 18.019 32.710 -0.804 1.00 21.42 A C +ATOM 1968 N ILE A1079 16.535 37.547 0.431 1.00 22.54 A N +ATOM 1969 CA ILE A1079 16.954 38.414 1.596 1.00 29.04 A C +ATOM 1970 C ILE A1079 15.703 39.003 2.271 1.00 32.15 A C +ATOM 1971 O ILE A1079 15.497 38.910 3.502 1.00 27.95 A O +ATOM 1972 CB ILE A1079 17.905 39.523 1.141 1.00 28.06 A C +ATOM 1973 CG1 ILE A1079 19.297 38.934 0.724 1.00 29.31 A C +ATOM 1974 CG2 ILE A1079 18.036 40.647 2.173 1.00 25.64 A C +ATOM 1975 CD1 ILE A1079 20.187 39.947 0.018 1.00 26.54 A C +ATOM 1976 N GLU A1080 14.804 39.487 1.425 1.00 25.12 A N +ATOM 1977 CA GLU A1080 13.542 40.149 1.942 1.00 28.98 A C +ATOM 1978 C GLU A1080 12.722 39.115 2.641 1.00 23.82 A C +ATOM 1979 O GLU A1080 12.240 39.355 3.750 1.00 27.56 A O +ATOM 1980 CB GLU A1080 12.710 40.837 0.817 1.00 28.86 A C +ATOM 1981 CG GLU A1080 13.449 42.037 0.238 1.00 41.54 A C +ATOM 1982 CD GLU A1080 13.856 42.996 1.368 1.00 50.00 A C +ATOM 1983 OE1 GLU A1080 12.938 43.356 2.146 1.00 45.57 A O +ATOM 1984 OE2 GLU A1080 15.073 43.317 1.550 1.00 48.58 A O1- +ATOM 1985 N LEU A1081 12.568 37.959 2.018 1.00 22.54 A N +ATOM 1986 CA LEU A1081 11.837 36.863 2.645 1.00 23.42 A C +ATOM 1987 C LEU A1081 12.379 36.476 4.035 1.00 24.85 A C +ATOM 1988 O LEU A1081 11.612 36.454 5.020 1.00 23.79 A O +ATOM 1989 CB LEU A1081 11.767 35.607 1.743 1.00 24.23 A C +ATOM 1990 CG LEU A1081 11.048 34.351 2.297 1.00 24.38 A C +ATOM 1991 CD1 LEU A1081 9.498 34.539 2.318 1.00 24.01 A C +ATOM 1992 CD2 LEU A1081 11.334 33.073 1.500 1.00 25.94 A C +ATOM 1993 N LEU A1082 13.672 36.101 4.077 1.00 23.86 A N +ATOM 1994 CA LEU A1082 14.350 35.755 5.364 1.00 24.43 A C +ATOM 1995 C LEU A1082 14.288 36.866 6.414 1.00 23.38 A C +ATOM 1996 O LEU A1082 14.078 36.580 7.604 1.00 24.77 A O +ATOM 1997 CB LEU A1082 15.829 35.410 5.126 1.00 24.28 A C +ATOM 1998 CG LEU A1082 16.032 34.165 4.249 1.00 24.68 A C +ATOM 1999 CD1 LEU A1082 17.568 33.989 3.991 1.00 23.58 A C +ATOM 2000 CD2 LEU A1082 15.321 32.937 4.744 1.00 20.35 A C +ATOM 2001 N LYS A1083 14.486 38.122 5.993 1.00 22.83 A N +ATOM 2002 CA LYS A1083 14.356 39.253 6.948 1.00 26.94 A C +ATOM 2003 C LYS A1083 12.966 39.400 7.535 1.00 29.15 A C +ATOM 2004 O LYS A1083 12.842 39.880 8.655 1.00 29.00 A O +ATOM 2005 CB LYS A1083 14.707 40.589 6.301 1.00 29.88 A C +ATOM 2006 CG LYS A1083 16.185 40.752 5.985 1.00 38.33 A C +ATOM 2007 CD LYS A1083 16.430 42.124 5.335 1.00 44.59 A C +ATOM 2008 CE LYS A1083 17.895 42.549 5.478 1.00 56.90 A C +ATOM 2009 NZ LYS A1083 18.180 43.745 4.623 1.00 61.72 A N1+ +ATOM 2010 N ASN A1084 11.947 38.924 6.811 1.00 30.55 A N +ATOM 2011 CA ASN A1084 10.538 38.902 7.276 1.00 30.23 A C +ATOM 2012 C ASN A1084 10.044 37.607 7.884 1.00 29.10 A C +ATOM 2013 O ASN A1084 8.862 37.369 7.922 1.00 28.30 A O +ATOM 2014 CB ASN A1084 9.654 39.346 6.124 1.00 35.91 A C +ATOM 2015 CG ASN A1084 9.733 40.827 5.958 1.00 44.01 A C +ATOM 2016 ND2 ASN A1084 10.431 41.292 4.915 1.00 40.70 A N +ATOM 2017 OD1 ASN A1084 9.231 41.570 6.821 1.00 47.96 A O +ATOM 2018 N ASN A1085 10.963 36.774 8.358 1.00 29.65 A N +ATOM 2019 CA ASN A1085 10.696 35.466 8.960 1.00 27.97 A C +ATOM 2020 C ASN A1085 10.160 34.422 8.068 1.00 26.72 A C +ATOM 2021 O ASN A1085 9.658 33.420 8.585 1.00 26.49 A O +ATOM 2022 CB ASN A1085 9.748 35.569 10.170 1.00 35.43 A C +ATOM 2023 CG ASN A1085 10.342 36.412 11.226 1.00 46.33 A C +ATOM 2024 ND2 ASN A1085 9.916 37.678 11.291 1.00 52.72 A N +ATOM 2025 OD1 ASN A1085 11.262 35.973 11.910 1.00 53.41 A O +ATOM 2026 N GLY A1086 10.248 34.588 6.757 1.00 25.24 A N +ATOM 2027 CA GLY A1086 9.822 33.475 5.911 1.00 24.13 A C +ATOM 2028 C GLY A1086 10.858 32.360 6.116 1.00 24.58 A C +ATOM 2029 O GLY A1086 12.067 32.655 6.216 1.00 26.21 A O +ATOM 2030 N ARG A1087 10.433 31.105 6.203 1.00 26.97 A N +ATOM 2031 CA ARG A1087 11.350 30.009 6.521 1.00 25.52 A C +ATOM 2032 C ARG A1087 10.814 28.810 5.796 1.00 29.03 A C +ATOM 2033 O ARG A1087 9.597 28.749 5.437 1.00 28.50 A O +ATOM 2034 CB ARG A1087 11.389 29.716 8.072 1.00 26.94 A C +ATOM 2035 CG ARG A1087 12.016 30.811 8.937 1.00 27.33 A C +ATOM 2036 CD ARG A1087 13.549 30.930 8.730 1.00 23.82 A C +ATOM 2037 NE ARG A1087 14.205 31.900 9.594 1.00 24.44 A N +ATOM 2038 CZ ARG A1087 14.364 33.181 9.306 1.00 26.03 A C +ATOM 2039 NH1 ARG A1087 13.934 33.672 8.137 1.00 26.25 A N1+ +ATOM 2040 NH2 ARG A1087 15.041 33.970 10.116 1.00 25.20 A N +ATOM 2041 N LEU A1088 11.699 27.850 5.505 1.00 26.57 A N +ATOM 2042 CA LEU A1088 11.245 26.526 5.092 1.00 23.61 A C +ATOM 2043 C LEU A1088 10.200 25.909 6.061 1.00 28.43 A C +ATOM 2044 O LEU A1088 10.291 26.063 7.287 1.00 25.04 A O +ATOM 2045 CB LEU A1088 12.461 25.566 4.961 1.00 24.66 A C +ATOM 2046 CG LEU A1088 13.503 25.986 3.897 1.00 21.32 A C +ATOM 2047 CD1 LEU A1088 14.742 25.129 4.172 1.00 23.75 A C +ATOM 2048 CD2 LEU A1088 12.936 25.725 2.499 1.00 21.83 A C +ATOM 2049 N PRO A1089 9.257 25.138 5.514 1.00 30.61 A N +ATOM 2050 CA PRO A1089 8.183 24.557 6.312 1.00 30.91 A C +ATOM 2051 C PRO A1089 8.633 23.361 7.149 1.00 34.93 A C +ATOM 2052 O PRO A1089 9.632 22.666 6.818 1.00 31.65 A O +ATOM 2053 CB PRO A1089 7.196 24.068 5.254 1.00 29.42 A C +ATOM 2054 CG PRO A1089 8.006 23.884 4.040 1.00 28.87 A C +ATOM 2055 CD PRO A1089 9.007 24.984 4.060 1.00 29.00 A C +ATOM 2056 N ARG A1090 7.872 23.073 8.199 1.00 31.56 A N +ATOM 2057 CA ARG A1090 8.100 21.855 8.936 1.00 31.44 A C +ATOM 2058 C ARG A1090 7.948 20.628 8.030 1.00 33.92 A C +ATOM 2059 O ARG A1090 6.875 20.430 7.454 1.00 34.91 A O +ATOM 2060 CB ARG A1090 7.107 21.766 10.077 1.00 35.78 A C +ATOM 2061 CG ARG A1090 7.359 20.570 10.976 1.00 39.80 A C +ATOM 2062 CD ARG A1090 6.583 20.740 12.272 1.00 47.48 A C +ATOM 2063 NE ARG A1090 5.980 19.507 12.672 1.00 52.51 A N +ATOM 2064 CZ ARG A1090 5.840 19.122 13.929 1.00 56.01 A C +ATOM 2065 NH1 ARG A1090 6.258 19.886 14.926 1.00 57.08 A N1+ +ATOM 2066 NH2 ARG A1090 5.276 17.949 14.167 1.00 63.06 A N +ATOM 2067 N PRO A1091 9.009 19.799 7.880 1.00 33.58 A N +ATOM 2068 CA PRO A1091 8.803 18.591 7.057 1.00 34.82 A C +ATOM 2069 C PRO A1091 7.675 17.693 7.617 1.00 37.69 A C +ATOM 2070 O PRO A1091 7.574 17.499 8.826 1.00 36.90 A O +ATOM 2071 CB PRO A1091 10.131 17.860 7.180 1.00 37.26 A C +ATOM 2072 CG PRO A1091 11.131 18.963 7.393 1.00 35.44 A C +ATOM 2073 CD PRO A1091 10.415 19.930 8.311 1.00 34.25 A C +ATOM 2074 N ASP A1092 6.881 17.122 6.720 1.00 41.07 A N +ATOM 2075 CA ASP A1092 5.812 16.210 7.107 1.00 47.16 A C +ATOM 2076 C ASP A1092 6.284 15.096 7.987 1.00 42.18 A C +ATOM 2077 O ASP A1092 7.227 14.451 7.653 1.00 39.44 A O +ATOM 2078 CB ASP A1092 5.111 15.634 5.899 1.00 56.47 A C +ATOM 2079 CG ASP A1092 3.640 15.431 6.170 1.00 72.16 A C +ATOM 2080 OD1 ASP A1092 3.299 14.581 7.041 1.00 69.98 A O +ATOM 2081 OD2 ASP A1092 2.831 16.170 5.558 1.00 84.52 A O1- +ATOM 2082 N GLY A1093 5.652 14.922 9.149 1.00 43.17 A N +ATOM 2083 CA GLY A1093 6.014 13.872 10.106 1.00 37.66 A C +ATOM 2084 C GLY A1093 7.268 14.156 10.906 1.00 43.01 A C +ATOM 2085 O GLY A1093 7.715 13.311 11.658 1.00 40.07 A O +ATOM 2086 N CYS A1094 7.848 15.339 10.755 1.00 36.26 A N +ATOM 2087 CA CYS A1094 9.000 15.708 11.559 1.00 40.23 A C +ATOM 2088 C CYS A1094 8.676 15.830 13.047 1.00 45.18 A C +ATOM 2089 O CYS A1094 7.747 16.543 13.405 1.00 51.14 A O +ATOM 2090 CB CYS A1094 9.542 17.053 11.047 1.00 38.20 A C +ATOM 2091 SG CYS A1094 11.110 17.660 11.744 1.00 36.91 A S +ATOM 2092 N PRO A1095 9.473 15.194 13.921 1.00 45.19 A N +ATOM 2093 CA PRO A1095 9.355 15.466 15.364 1.00 44.71 A C +ATOM 2094 C PRO A1095 9.547 16.946 15.768 1.00 49.95 A C +ATOM 2095 O PRO A1095 10.353 17.724 15.165 1.00 39.94 A O +ATOM 2096 CB PRO A1095 10.459 14.601 16.003 1.00 43.00 A C +ATOM 2097 CG PRO A1095 10.848 13.618 14.962 1.00 48.56 A C +ATOM 2098 CD PRO A1095 10.602 14.292 13.628 1.00 43.51 A C +ATOM 2099 N ASP A1096 8.826 17.320 16.821 1.00 44.76 A N +ATOM 2100 CA ASP A1096 8.662 18.715 17.187 1.00 47.68 A C +ATOM 2101 C ASP A1096 9.974 19.302 17.529 1.00 39.14 A C +ATOM 2102 O ASP A1096 10.251 20.434 17.106 1.00 34.21 A O +ATOM 2103 CB ASP A1096 7.794 18.861 18.452 1.00 60.96 A C +ATOM 2104 CG ASP A1096 6.392 18.368 18.246 1.00 66.46 A C +ATOM 2105 OD1 ASP A1096 5.668 18.984 17.432 1.00 68.60 A O +ATOM 2106 OD2 ASP A1096 6.028 17.364 18.905 1.00 75.70 A O1- +ATOM 2107 N GLU A1097 10.704 18.532 18.351 1.00 34.18 A N +ATOM 2108 CA GLU A1097 11.996 18.873 18.869 1.00 41.70 A C +ATOM 2109 C GLU A1097 13.011 19.066 17.764 1.00 35.04 A C +ATOM 2110 O GLU A1097 13.978 19.828 17.948 1.00 34.18 A O +ATOM 2111 CB GLU A1097 12.510 17.783 19.781 1.00 43.32 A C +ATOM 2112 CG GLU A1097 12.687 18.278 21.198 1.00 53.25 A C +ATOM 2113 CD GLU A1097 12.946 17.146 22.176 1.00 59.05 A C +ATOM 2114 OE1 GLU A1097 12.697 15.977 21.806 1.00 54.89 A O +ATOM 2115 OE2 GLU A1097 13.389 17.428 23.312 1.00 57.70 A O1- +ATOM 2116 N ILE A1098 12.776 18.406 16.628 1.00 37.05 A N +ATOM 2117 CA ILE A1098 13.732 18.501 15.482 1.00 32.61 A C +ATOM 2118 C ILE A1098 13.408 19.737 14.732 1.00 31.98 A C +ATOM 2119 O ILE A1098 14.321 20.471 14.357 1.00 29.80 A O +ATOM 2120 CB ILE A1098 13.704 17.264 14.544 1.00 33.34 A C +ATOM 2121 CG1 ILE A1098 13.947 15.997 15.345 1.00 32.51 A C +ATOM 2122 CG2 ILE A1098 14.730 17.439 13.401 1.00 27.33 A C +ATOM 2123 CD1 ILE A1098 15.229 16.023 16.126 1.00 38.04 A C +ATOM 2124 N TYR A1099 12.102 20.015 14.511 1.00 32.31 A N +ATOM 2125 CA TYR A1099 11.736 21.311 13.914 1.00 32.12 A C +ATOM 2126 C TYR A1099 12.197 22.471 14.772 1.00 31.92 A C +ATOM 2127 O TYR A1099 12.582 23.475 14.212 1.00 28.35 A O +ATOM 2128 CB TYR A1099 10.204 21.475 13.482 1.00 33.90 A C +ATOM 2129 CG TYR A1099 9.924 22.703 12.577 1.00 36.61 A C +ATOM 2130 CD1 TYR A1099 10.531 22.790 11.355 1.00 43.09 A C +ATOM 2131 CD2 TYR A1099 9.033 23.748 12.925 1.00 42.24 A C +ATOM 2132 CE1 TYR A1099 10.337 23.869 10.502 1.00 49.00 A C +ATOM 2133 CE2 TYR A1099 8.794 24.856 12.045 1.00 39.91 A C +ATOM 2134 CZ TYR A1099 9.475 24.901 10.819 1.00 50.00 A C +ATOM 2135 OH TYR A1099 9.443 25.921 9.852 1.00 46.33 A O +ATOM 2136 N MET A1100 12.114 22.388 16.106 1.00 30.24 A N +ATOM 2137 CA MET A1100 12.540 23.498 16.950 1.00 31.15 A C +ATOM 2138 C MET A1100 14.042 23.810 16.732 1.00 29.41 A C +ATOM 2139 O MET A1100 14.483 25.004 16.698 1.00 28.94 A O +ATOM 2140 CB MET A1100 12.275 23.176 18.429 1.00 35.42 A C +ATOM 2141 CG MET A1100 12.853 24.145 19.458 1.00 42.59 A C +ATOM 2142 SD MET A1100 14.635 24.000 19.958 1.00 57.83 A S +ATOM 2143 CE MET A1100 14.738 22.386 20.825 1.00 43.08 A C +ATOM 2144 N ILE A1101 14.821 22.751 16.601 1.00 28.61 A N +ATOM 2145 CA ILE A1101 16.289 22.917 16.363 1.00 26.79 A C +ATOM 2146 C ILE A1101 16.522 23.615 15.016 1.00 25.97 A C +ATOM 2147 O ILE A1101 17.302 24.578 14.952 1.00 27.30 A O +ATOM 2148 CB ILE A1101 17.017 21.568 16.425 1.00 30.21 A C +ATOM 2149 CG1 ILE A1101 16.989 21.040 17.875 1.00 38.30 A C +ATOM 2150 CG2 ILE A1101 18.466 21.691 15.860 1.00 28.06 A C +ATOM 2151 CD1 ILE A1101 17.559 19.645 18.124 1.00 38.15 A C +ATOM 2152 N MET A1102 15.867 23.184 13.937 1.00 27.67 A N +ATOM 2153 CA MET A1102 16.113 23.871 12.619 1.00 26.23 A C +ATOM 2154 C MET A1102 15.791 25.313 12.775 1.00 24.91 A C +ATOM 2155 O MET A1102 16.547 26.241 12.388 1.00 24.28 A O +ATOM 2156 CB MET A1102 15.161 23.353 11.500 1.00 25.39 A C +ATOM 2157 CG MET A1102 15.171 21.903 11.167 1.00 31.52 A C +ATOM 2158 SD MET A1102 13.770 21.560 10.005 1.00 30.28 A S +ATOM 2159 CE MET A1102 13.779 19.850 10.435 1.00 23.95 A C +ATOM 2160 N THR A1103 14.619 25.577 13.385 1.00 26.85 A N +ATOM 2161 CA THR A1103 14.248 26.993 13.442 1.00 24.12 A C +ATOM 2162 C THR A1103 15.138 27.798 14.296 1.00 24.88 A C +ATOM 2163 O THR A1103 15.375 28.977 13.986 1.00 24.48 A O +ATOM 2164 CB THR A1103 12.758 27.196 13.876 1.00 26.60 A C +ATOM 2165 CG2 THR A1103 11.832 26.607 12.863 1.00 27.23 A C +ATOM 2166 OG1 THR A1103 12.545 26.487 15.065 1.00 31.68 A O +ATOM 2167 N GLU A1104 15.682 27.205 15.355 1.00 24.38 A N +ATOM 2168 CA GLU A1104 16.668 27.937 16.138 1.00 26.92 A C +ATOM 2169 C GLU A1104 17.987 28.183 15.368 1.00 25.03 A C +ATOM 2170 O GLU A1104 18.661 29.183 15.594 1.00 21.35 A O +ATOM 2171 CB GLU A1104 16.962 27.147 17.401 1.00 29.35 A C +ATOM 2172 CG GLU A1104 17.526 27.989 18.500 1.00 52.16 A C +ATOM 2173 CD GLU A1104 17.754 27.200 19.784 1.00 63.82 A C +ATOM 2174 OE1 GLU A1104 17.106 26.145 19.964 1.00 70.70 A O +ATOM 2175 OE2 GLU A1104 18.575 27.644 20.610 1.00 68.69 A O1- +ATOM 2176 N CYS A1105 18.392 27.212 14.538 1.00 23.03 A N +ATOM 2177 CA CYS A1105 19.565 27.487 13.638 1.00 26.69 A C +ATOM 2178 C CYS A1105 19.241 28.582 12.638 1.00 21.72 A C +ATOM 2179 O CYS A1105 20.128 29.277 12.190 1.00 23.32 A O +ATOM 2180 CB CYS A1105 19.954 26.223 12.881 1.00 24.55 A C +ATOM 2181 SG CYS A1105 20.447 24.822 13.900 1.00 24.51 A S +ATOM 2182 N TRP A1106 17.962 28.720 12.236 1.00 22.40 A N +ATOM 2183 CA TRP A1106 17.620 29.818 11.318 1.00 24.76 A C +ATOM 2184 C TRP A1106 17.248 31.119 11.975 1.00 26.80 A C +ATOM 2185 O TRP A1106 16.344 31.829 11.519 1.00 27.52 A O +ATOM 2186 CB TRP A1106 16.493 29.425 10.365 1.00 22.74 A C +ATOM 2187 CG TRP A1106 16.729 28.150 9.606 1.00 23.54 A C +ATOM 2188 CD1 TRP A1106 17.946 27.657 9.091 1.00 24.22 A C +ATOM 2189 CD2 TRP A1106 15.727 27.117 9.299 1.00 24.07 A C +ATOM 2190 CE2 TRP A1106 16.445 26.052 8.564 1.00 22.70 A C +ATOM 2191 CE3 TRP A1106 14.322 26.999 9.486 1.00 23.15 A C +ATOM 2192 NE1 TRP A1106 17.766 26.414 8.509 1.00 23.84 A N +ATOM 2193 CZ2 TRP A1106 15.777 24.926 8.057 1.00 25.06 A C +ATOM 2194 CZ3 TRP A1106 13.686 25.856 9.011 1.00 21.96 A C +ATOM 2195 CH2 TRP A1106 14.391 24.831 8.324 1.00 23.89 A C +ATOM 2196 N ASN A1107 17.895 31.457 13.090 1.00 31.40 A N +ATOM 2197 CA ASN A1107 17.732 32.778 13.680 1.00 29.85 A C +ATOM 2198 C ASN A1107 18.388 33.896 12.881 1.00 33.39 A C +ATOM 2199 O ASN A1107 19.552 33.777 12.481 1.00 27.89 A O +ATOM 2200 CB ASN A1107 18.381 32.787 15.045 1.00 36.41 A C +ATOM 2201 CG ASN A1107 17.397 32.961 16.141 1.00 45.22 A C +ATOM 2202 ND2 ASN A1107 17.265 34.206 16.586 1.00 51.94 A N +ATOM 2203 OD1 ASN A1107 16.781 31.994 16.617 1.00 50.36 A O +ATOM 2204 N ASN A1108 17.688 35.032 12.730 1.00 26.29 A N +ATOM 2205 CA ASN A1108 18.280 36.149 12.023 1.00 31.38 A C +ATOM 2206 C ASN A1108 19.469 36.667 12.840 1.00 31.64 A C +ATOM 2207 O ASN A1108 20.503 36.980 12.265 1.00 29.53 A O +ATOM 2208 CB ASN A1108 17.247 37.250 11.703 1.00 35.31 A C +ATOM 2209 CG ASN A1108 16.357 36.874 10.514 1.00 36.37 A C +ATOM 2210 ND2 ASN A1108 15.197 37.489 10.425 1.00 33.41 A N +ATOM 2211 OD1 ASN A1108 16.703 36.005 9.708 1.00 34.58 A O +ATOM 2212 N ASN A1109 19.341 36.633 14.174 1.00 27.26 A N +ATOM 2213 CA ASN A1109 20.357 37.169 15.050 1.00 29.67 A C +ATOM 2214 C ASN A1109 21.439 36.136 15.120 1.00 27.69 A C +ATOM 2215 O ASN A1109 21.256 35.032 15.670 1.00 29.37 A O +ATOM 2216 CB ASN A1109 19.826 37.511 16.438 1.00 31.48 A C +ATOM 2217 CG ASN A1109 20.912 38.116 17.360 1.00 43.30 A C +ATOM 2218 ND2 ASN A1109 20.474 38.965 18.291 1.00 50.37 A N +ATOM 2219 OD1 ASN A1109 22.108 37.820 17.259 1.00 44.76 A O +ATOM 2220 N VAL A1110 22.584 36.495 14.555 1.00 28.33 A N +ATOM 2221 CA VAL A1110 23.781 35.585 14.558 1.00 33.92 A C +ATOM 2222 C VAL A1110 24.068 34.978 15.952 1.00 32.41 A C +ATOM 2223 O VAL A1110 24.215 33.716 16.118 1.00 30.99 A O +ATOM 2224 CB VAL A1110 24.972 36.291 13.896 1.00 38.34 A C +ATOM 2225 CG1 VAL A1110 26.230 35.483 13.989 1.00 47.49 A C +ATOM 2226 CG2 VAL A1110 24.659 36.502 12.424 1.00 39.24 A C +ATOM 2227 N ASN A1111 24.048 35.827 16.976 1.00 32.53 A N +ATOM 2228 CA ASN A1111 24.342 35.378 18.342 1.00 34.83 A C +ATOM 2229 C ASN A1111 23.376 34.466 18.968 1.00 36.68 A C +ATOM 2230 O ASN A1111 23.706 33.828 19.939 1.00 40.10 A O +ATOM 2231 CB ASN A1111 24.565 36.563 19.290 1.00 37.18 A C +ATOM 2232 CG ASN A1111 25.785 37.321 18.926 1.00 41.93 A C +ATOM 2233 ND2 ASN A1111 25.682 38.642 18.939 1.00 53.57 A N +ATOM 2234 OD1 ASN A1111 26.815 36.725 18.565 1.00 55.98 A O +ATOM 2235 N GLN A1112 22.163 34.406 18.441 1.00 35.12 A N +ATOM 2236 CA GLN A1112 21.181 33.496 18.967 1.00 32.95 A C +ATOM 2237 C GLN A1112 21.122 32.137 18.353 1.00 33.05 A C +ATOM 2238 O GLN A1112 20.284 31.338 18.748 1.00 33.62 A O +ATOM 2239 CB GLN A1112 19.804 34.124 18.847 1.00 40.89 A C +ATOM 2240 CG GLN A1112 19.728 35.445 19.572 1.00 42.88 A C +ATOM 2241 CD GLN A1112 18.299 35.796 19.867 1.00 50.53 A C +ATOM 2242 NE2 GLN A1112 17.986 35.950 21.164 1.00 50.44 A N +ATOM 2243 OE1 GLN A1112 17.459 35.906 18.939 1.00 43.86 A O +ATOM 2244 N ARG A1113 21.952 31.846 17.357 1.00 26.73 A N +ATOM 2245 CA ARG A1113 21.991 30.494 16.818 1.00 26.57 A C +ATOM 2246 C ARG A1113 22.715 29.622 17.799 1.00 26.34 A C +ATOM 2247 O ARG A1113 23.665 30.083 18.442 1.00 26.17 A O +ATOM 2248 CB ARG A1113 22.713 30.500 15.447 1.00 23.41 A C +ATOM 2249 CG ARG A1113 21.916 31.359 14.489 1.00 23.01 A C +ATOM 2250 CD ARG A1113 22.567 31.408 13.096 1.00 23.28 A C +ATOM 2251 NE ARG A1113 22.000 32.537 12.356 1.00 24.21 A N +ATOM 2252 CZ ARG A1113 22.631 33.189 11.391 1.00 26.07 A C +ATOM 2253 NH1 ARG A1113 23.905 32.847 11.050 1.00 22.81 A N1+ +ATOM 2254 NH2 ARG A1113 22.031 34.219 10.847 1.00 24.77 A N +ATOM 2255 N PRO A1114 22.303 28.356 17.940 1.00 24.94 A N +ATOM 2256 CA PRO A1114 23.040 27.489 18.861 1.00 24.20 A C +ATOM 2257 C PRO A1114 24.463 27.159 18.415 1.00 23.86 A C +ATOM 2258 O PRO A1114 24.801 27.340 17.237 1.00 23.10 A O +ATOM 2259 CB PRO A1114 22.280 26.165 18.812 1.00 25.29 A C +ATOM 2260 CG PRO A1114 21.366 26.261 17.597 1.00 24.42 A C +ATOM 2261 CD PRO A1114 21.093 27.718 17.403 1.00 27.45 A C +ATOM 2262 N SER A1115 25.274 26.639 19.337 1.00 22.01 A N +ATOM 2263 CA SER A1115 26.638 26.174 19.004 1.00 23.00 A C +ATOM 2264 C SER A1115 26.523 24.720 18.558 1.00 22.49 A C +ATOM 2265 O SER A1115 25.559 23.988 18.872 1.00 23.37 A O +ATOM 2266 CB SER A1115 27.602 26.304 20.245 1.00 23.37 A C +ATOM 2267 OG SER A1115 27.161 25.320 21.167 1.00 27.59 A O +ATOM 2268 N PHE A1116 27.513 24.264 17.792 1.00 22.68 A N +ATOM 2269 CA PHE A1116 27.520 22.867 17.352 1.00 23.57 A C +ATOM 2270 C PHE A1116 27.753 21.957 18.520 1.00 21.54 A C +ATOM 2271 O PHE A1116 27.366 20.761 18.492 1.00 21.14 A O +ATOM 2272 CB PHE A1116 28.624 22.618 16.319 1.00 23.31 A C +ATOM 2273 CG PHE A1116 28.228 23.006 14.925 1.00 22.43 A C +ATOM 2274 CD1 PHE A1116 27.170 22.324 14.262 1.00 22.10 A C +ATOM 2275 CD2 PHE A1116 28.949 23.993 14.243 1.00 22.59 A C +ATOM 2276 CE1 PHE A1116 26.843 22.639 12.939 1.00 19.66 A C +ATOM 2277 CE2 PHE A1116 28.566 24.344 12.951 1.00 22.70 A C +ATOM 2278 CZ PHE A1116 27.508 23.671 12.324 1.00 19.58 A C +ATOM 2279 N ARG A1117 28.415 22.482 19.548 1.00 22.36 A N +ATOM 2280 CA AARG A1117 28.615 21.646 20.737 0.50 23.45 A C +ATOM 2281 CA BARG A1117 28.633 21.687 20.751 0.50 24.17 A C +ATOM 2282 C ARG A1117 27.289 21.356 21.433 1.00 23.19 A C +ATOM 2283 O ARG A1117 27.025 20.205 21.787 1.00 23.35 A O +ATOM 2284 CB AARG A1117 29.624 22.219 21.754 0.50 23.91 A C +ATOM 2285 CB BARG A1117 29.601 22.416 21.709 0.50 25.30 A C +ATOM 2286 CG AARG A1117 29.570 21.477 23.109 0.50 22.36 A C +ATOM 2287 CG BARG A1117 29.898 21.696 23.032 0.50 26.38 A C +ATOM 2288 CD AARG A1117 30.406 22.189 24.190 0.50 22.73 A C +ATOM 2289 CD BARG A1117 30.679 22.658 23.949 0.50 24.22 A C +ATOM 2290 NE AARG A1117 31.799 22.438 23.801 0.50 24.66 A N +ATOM 2291 NE BARG A1117 29.759 23.538 24.635 0.50 24.85 A N +ATOM 2292 CZ AARG A1117 32.554 23.407 24.335 0.50 24.88 A C +ATOM 2293 CZ BARG A1117 30.043 24.734 25.132 0.50 25.30 A C +ATOM 2294 NH1AARG A1117 32.030 24.217 25.229 0.50 24.16 A N1+ +ATOM 2295 NH1BARG A1117 31.258 25.218 25.056 0.50 30.01 A N1+ +ATOM 2296 NH2AARG A1117 33.807 23.585 23.963 0.50 20.57 A N +ATOM 2297 NH2BARG A1117 29.109 25.405 25.759 0.50 25.38 A N +ATOM 2298 N ASP A1118 26.458 22.382 21.599 1.00 24.91 A N +ATOM 2299 CA ASP A1118 25.129 22.193 22.215 1.00 27.95 A C +ATOM 2300 C ASP A1118 24.194 21.446 21.311 1.00 24.47 A C +ATOM 2301 O ASP A1118 23.404 20.621 21.786 1.00 25.08 A O +ATOM 2302 CB ASP A1118 24.511 23.547 22.502 1.00 33.73 A C +ATOM 2303 CG ASP A1118 25.263 24.276 23.643 1.00 42.70 A C +ATOM 2304 OD1 ASP A1118 25.999 23.630 24.447 1.00 43.55 A O +ATOM 2305 OD2 ASP A1118 25.148 25.497 23.707 1.00 42.93 A O1- +ATOM 2306 N LEU A1119 24.254 21.713 20.002 1.00 22.85 A N +ATOM 2307 CA LEU A1119 23.500 20.862 19.058 1.00 24.00 A C +ATOM 2308 C LEU A1119 23.815 19.374 19.198 1.00 25.68 A C +ATOM 2309 O LEU A1119 22.901 18.587 19.202 1.00 25.22 A O +ATOM 2310 CB LEU A1119 23.714 21.305 17.587 1.00 26.66 A C +ATOM 2311 CG LEU A1119 23.166 22.695 17.283 1.00 24.73 A C +ATOM 2312 CD1 LEU A1119 23.691 23.141 15.923 1.00 26.55 A C +ATOM 2313 CD2 LEU A1119 21.639 22.563 17.308 1.00 31.83 A C +ATOM 2314 N ALA A1120 25.111 18.953 19.252 1.00 25.37 A N +ATOM 2315 CA ALA A1120 25.399 17.512 19.394 1.00 21.60 A C +ATOM 2316 C ALA A1120 24.859 16.991 20.710 1.00 22.39 A C +ATOM 2317 O ALA A1120 24.329 15.880 20.757 1.00 24.30 A O +ATOM 2318 CB ALA A1120 26.903 17.203 19.344 1.00 21.32 A C +ATOM 2319 N LEU A1121 24.989 17.793 21.762 1.00 24.56 A N +ATOM 2320 CA LEU A1121 24.465 17.364 23.062 1.00 27.38 A C +ATOM 2321 C LEU A1121 22.957 17.084 22.875 1.00 25.77 A C +ATOM 2322 O LEU A1121 22.445 15.990 23.233 1.00 28.38 A O +ATOM 2323 CB LEU A1121 24.735 18.408 24.156 1.00 23.41 A C +ATOM 2324 CG LEU A1121 26.170 18.295 24.713 1.00 22.75 A C +ATOM 2325 CD1 LEU A1121 26.448 19.613 25.414 1.00 22.05 A C +ATOM 2326 CD2 LEU A1121 26.238 17.114 25.642 1.00 23.03 A C +ATOM 2327 N ARG A1122 22.288 18.055 22.329 1.00 26.27 A N +ATOM 2328 CA ARG A1122 20.800 17.949 22.185 1.00 31.86 A C +ATOM 2329 C ARG A1122 20.318 16.787 21.291 1.00 24.73 A C +ATOM 2330 O ARG A1122 19.350 16.066 21.583 1.00 23.56 A O +ATOM 2331 CB ARG A1122 20.261 19.266 21.653 1.00 31.19 A C +ATOM 2332 CG ARG A1122 20.516 20.365 22.664 1.00 44.19 A C +ATOM 2333 CD ARG A1122 20.565 21.778 22.073 1.00 55.07 A C +ATOM 2334 NE ARG A1122 19.258 22.263 21.600 1.00 57.45 A N +ATOM 2335 CZ ARG A1122 19.016 23.507 21.211 1.00 58.63 A C +ATOM 2336 NH1 ARG A1122 19.976 24.420 21.284 1.00 53.26 A N1+ +ATOM 2337 NH2 ARG A1122 17.808 23.828 20.772 1.00 58.00 A N +ATOM 2338 N VAL A1123 20.976 16.642 20.154 1.00 22.61 A N +ATOM 2339 CA VAL A1123 20.600 15.542 19.214 1.00 25.81 A C +ATOM 2340 C VAL A1123 20.829 14.199 19.902 1.00 24.97 A C +ATOM 2341 O VAL A1123 19.990 13.275 19.756 1.00 24.79 A O +ATOM 2342 CB VAL A1123 21.295 15.673 17.807 1.00 23.35 A C +ATOM 2343 CG1 VAL A1123 20.948 14.488 16.918 1.00 26.83 A C +ATOM 2344 CG2 VAL A1123 20.873 16.986 17.183 1.00 25.70 A C +ATOM 2345 N ASP A1124 21.929 14.062 20.665 1.00 25.21 A N +ATOM 2346 CA ASP A1124 22.224 12.733 21.254 1.00 24.95 A C +ATOM 2347 C ASP A1124 21.241 12.478 22.423 1.00 25.02 A C +ATOM 2348 O ASP A1124 20.835 11.340 22.623 1.00 24.67 A O +ATOM 2349 CB ASP A1124 23.628 12.562 21.799 1.00 22.98 A C +ATOM 2350 CG ASP A1124 24.688 12.391 20.709 1.00 23.76 A C +ATOM 2351 OD1 ASP A1124 24.325 12.190 19.524 1.00 25.32 A O +ATOM 2352 OD2 ASP A1124 25.898 12.464 21.071 1.00 24.21 A O1- +ATOM 2353 N GLN A1125 20.833 13.541 23.105 1.00 26.57 A N +ATOM 2354 CA GLN A1125 19.677 13.462 24.069 1.00 28.14 A C +ATOM 2355 C GLN A1125 18.385 12.964 23.394 1.00 28.92 A C +ATOM 2356 O GLN A1125 17.760 12.003 23.876 1.00 31.58 A O +ATOM 2357 CB GLN A1125 19.432 14.818 24.792 1.00 30.55 A C +ATOM 2358 CG GLN A1125 18.380 14.733 25.938 1.00 31.59 A C +ATOM 2359 CD GLN A1125 18.834 13.788 27.014 1.00 34.66 A C +ATOM 2360 NE2 GLN A1125 18.217 12.604 27.093 1.00 33.85 A N +ATOM 2361 OE1 GLN A1125 19.773 14.084 27.733 1.00 39.36 A O +ATOM 2362 N ILE A1126 17.966 13.608 22.306 1.00 25.78 A N +ATOM 2363 CA ILE A1126 16.807 13.158 21.527 1.00 27.28 A C +ATOM 2364 C ILE A1126 16.910 11.681 21.103 1.00 33.22 A C +ATOM 2365 O ILE A1126 15.908 10.913 21.185 1.00 31.40 A O +ATOM 2366 CB ILE A1126 16.568 14.059 20.318 1.00 25.93 A C +ATOM 2367 CG1 ILE A1126 16.191 15.483 20.789 1.00 27.14 A C +ATOM 2368 CG2 ILE A1126 15.452 13.452 19.421 1.00 30.22 A C +ATOM 2369 CD1 ILE A1126 16.275 16.532 19.707 1.00 27.64 A C +ATOM 2370 N ARG A1127 18.106 11.259 20.651 1.00 28.84 A N +ATOM 2371 CA ARG A1127 18.326 9.871 20.236 1.00 31.88 A C +ATOM 2372 C ARG A1127 18.104 8.944 21.397 1.00 34.04 A C +ATOM 2373 O ARG A1127 17.477 7.867 21.269 1.00 35.42 A O +ATOM 2374 CB ARG A1127 19.785 9.647 19.754 1.00 29.75 A C +ATOM 2375 CG ARG A1127 20.072 10.374 18.470 1.00 32.91 A C +ATOM 2376 CD ARG A1127 21.572 10.397 18.186 1.00 31.64 A C +ATOM 2377 NE ARG A1127 22.051 9.058 17.809 1.00 35.95 A N +ATOM 2378 CZ ARG A1127 23.329 8.684 17.823 1.00 34.96 A C +ATOM 2379 NH1 ARG A1127 24.277 9.527 18.242 1.00 33.52 A N1+ +ATOM 2380 NH2 ARG A1127 23.651 7.451 17.439 1.00 38.10 A N +ATOM 2381 N ASP A1128 18.672 9.352 22.528 1.00 32.37 A N +ATOM 2382 CA ASP A1128 18.514 8.599 23.777 1.00 36.81 A C +ATOM 2383 C ASP A1128 17.023 8.462 24.161 1.00 36.99 A C +ATOM 2384 O ASP A1128 16.558 7.351 24.393 1.00 41.90 A O +ATOM 2385 CB ASP A1128 19.364 9.180 24.916 1.00 40.63 A C +ATOM 2386 CG ASP A1128 19.491 8.216 26.074 1.00 49.79 A C +ATOM 2387 OD1 ASP A1128 19.810 7.033 25.855 1.00 53.54 A O +ATOM 2388 OD2 ASP A1128 19.256 8.621 27.205 1.00 53.62 A O1- +ATOM 2389 N ASN A1129 16.287 9.577 24.188 1.00 36.34 A N +ATOM 2390 CA ASN A1129 14.859 9.574 24.499 1.00 34.17 A C +ATOM 2391 C ASN A1129 14.109 8.568 23.570 1.00 39.79 A C +ATOM 2392 O ASN A1129 13.295 7.812 24.028 1.00 40.28 A O +ATOM 2393 CB ASN A1129 14.231 11.003 24.416 1.00 29.97 A C +ATOM 2394 CG ASN A1129 14.803 12.016 25.427 1.00 29.81 A C +ATOM 2395 ND2 ASN A1129 14.600 13.274 25.152 1.00 30.59 A N +ATOM 2396 OD1 ASN A1129 15.449 11.670 26.401 1.00 34.76 A O +ATOM 2397 N MET A1130 14.442 8.546 22.277 1.00 43.37 A N +ATOM 2398 CA MET A1130 13.790 7.694 21.283 1.00 42.36 A C +ATOM 2399 C MET A1130 14.157 6.215 21.339 1.00 48.89 A C +ATOM 2400 O MET A1130 13.378 5.373 20.911 1.00 55.76 A O +ATOM 2401 CB MET A1130 14.068 8.223 19.863 1.00 44.13 A C +ATOM 2402 CG MET A1130 13.369 9.518 19.500 1.00 49.31 A C +ATOM 2403 SD MET A1130 13.801 10.082 17.826 1.00 63.87 A S +ATOM 2404 CE MET A1130 12.782 11.586 17.695 1.00 48.26 A C +ATOM 2405 N ALA A1131 15.323 5.890 21.876 1.00 50.70 A N +ATOM 2406 CA ALA A1131 15.895 4.564 21.687 1.00 59.58 A C +ATOM 2407 C ALA A1131 15.161 3.416 22.433 1.00 64.96 A C +ATOM 2408 O ALA A1131 14.836 3.512 23.622 1.00 66.53 A O +ATOM 2409 CB ALA A1131 17.398 4.587 21.998 1.00 57.21 A C +TER +HETATM 2410 CL QUP A2000 33.720 17.683 -7.444 1.00 34.19 B CL +HETATM 2411 C1 QUP A2000 32.365 11.969 -3.681 1.00 23.16 B C +HETATM 2412 C2 QUP A2000 33.033 10.808 -3.027 1.00 23.16 B C +HETATM 2413 C3 QUP A2000 34.187 10.994 -2.278 1.00 22.48 B C +HETATM 2414 C4 QUP A2000 34.992 12.131 -1.930 1.00 23.06 B C +HETATM 2415 C5 QUP A2000 36.021 11.641 -1.148 1.00 23.39 B C +HETATM 2416 C6 QUP A2000 35.852 10.272 -1.026 1.00 23.43 B C +HETATM 2417 N7 QUP A2000 34.754 9.936 -1.711 1.00 25.92 B N +HETATM 2418 N8 QUP A2000 34.224 8.651 -1.847 1.00 25.19 B N +HETATM 2419 C9 QUP A2000 33.110 8.504 -2.576 1.00 22.41 B C +HETATM 2420 N10 QUP A2000 32.522 9.562 -3.157 1.00 23.26 B N +HETATM 2421 C11 QUP A2000 31.158 11.932 -4.379 1.00 23.20 B C +HETATM 2422 C12 QUP A2000 30.892 13.220 -4.826 1.00 24.20 B C +HETATM 2423 C13 QUP A2000 29.718 13.685 -5.618 1.00 25.51 B C +HETATM 2424 O14 QUP A2000 28.760 12.943 -5.757 1.00 29.26 B O +HETATM 2425 N15 QUP A2000 29.748 14.902 -6.154 1.00 24.45 B N +HETATM 2426 N16 QUP A2000 31.917 13.945 -4.390 1.00 23.25 B N +HETATM 2427 C17 QUP A2000 32.016 15.257 -4.629 1.00 22.44 B C +HETATM 2428 C18 QUP A2000 32.702 15.763 -5.733 1.00 26.50 B C +HETATM 2429 C19 QUP A2000 32.816 17.122 -5.998 1.00 26.57 B C +HETATM 2430 C21 QUP A2000 32.232 18.043 -5.145 1.00 28.96 B C +HETATM 2431 C22 QUP A2000 31.543 17.574 -4.039 1.00 24.17 B C +HETATM 2432 C23 QUP A2000 31.442 16.209 -3.795 1.00 22.54 B C +HETATM 2433 C24 QUP A2000 30.683 15.744 -2.581 1.00 22.59 B C +HETATM 2434 C25 QUP A2000 32.838 13.278 -3.700 1.00 22.81 B C +CONECT 1361 1368 +CONECT 1368 1361 1369 +CONECT 1369 1368 1370 1372 +CONECT 1370 1369 1371 1384 +CONECT 1371 1370 +CONECT 1372 1369 1373 +CONECT 1373 1372 1374 1375 +CONECT 1374 1373 1376 +CONECT 1375 1373 1377 +CONECT 1376 1374 1378 +CONECT 1377 1375 1378 +CONECT 1378 1376 1377 1379 +CONECT 1379 1378 1380 +CONECT 1380 1379 1381 1382 1383 +CONECT 1381 1380 +CONECT 1382 1380 +CONECT 1383 1380 +CONECT 1384 1370 1385 +CONECT 1385 1384 1386 1388 +CONECT 1386 1385 1387 1400 +CONECT 1387 1386 +CONECT 1388 1385 1389 +CONECT 1389 1388 1390 1391 +CONECT 1390 1389 1392 +CONECT 1391 1389 1393 +CONECT 1392 1390 1394 +CONECT 1393 1391 1394 +CONECT 1394 1392 1393 1395 +CONECT 1395 1394 1396 +CONECT 1396 1395 1397 1398 1399 +CONECT 1397 1396 +CONECT 1398 1396 +CONECT 1399 1396 +CONECT 1400 1386 +CONECT 2410 2429 +CONECT 2411 2412 2421 2434 +CONECT 2412 2411 2413 2420 +CONECT 2413 2412 2414 2417 +CONECT 2414 2413 2415 +CONECT 2415 2414 2416 +CONECT 2416 2415 2417 +CONECT 2417 2413 2416 2418 +CONECT 2418 2417 2419 +CONECT 2419 2418 2420 +CONECT 2420 2412 2419 +CONECT 2421 2411 2422 +CONECT 2422 2421 2423 2426 +CONECT 2423 2422 2424 2425 +CONECT 2424 2423 +CONECT 2425 2423 +CONECT 2426 2422 2434 2427 +CONECT 2427 2426 2428 2432 +CONECT 2428 2427 2429 +CONECT 2429 2410 2428 2430 +CONECT 2430 2429 2431 +CONECT 2431 2430 2432 +CONECT 2432 2431 2427 2433 +CONECT 2433 2432 +CONECT 2434 2426 2411 +END diff --git a/rlmm/resources/jak2/5aep_apo.pdb b/rlmm/resources/jak2/5aep_apo.pdb new file mode 100644 index 0000000..1287ffd --- /dev/null +++ b/rlmm/resources/jak2/5aep_apo.pdb @@ -0,0 +1,2445 @@ +ATOM 1 N ASP A 840 57.286 5.562 0.710 1.00 57.18 A N +ATOM 2 CA ASP A 840 56.367 6.659 1.169 1.00 66.76 A C +ATOM 3 C ASP A 840 54.938 6.594 0.588 1.00 66.72 A C +ATOM 4 O ASP A 840 54.657 7.238 -0.447 1.00 63.50 A O +ATOM 5 CB ASP A 840 56.968 8.048 0.909 1.00 67.17 A C +ATOM 6 CG ASP A 840 56.131 9.208 1.545 1.00 78.15 A C +ATOM 7 OD1 ASP A 840 55.003 9.005 2.108 1.00 70.97 A O +ATOM 8 OD2 ASP A 840 56.625 10.354 1.474 1.00 65.97 A O1- +ATOM 9 N PRO A 841 54.024 5.884 1.306 1.00 67.53 A N +ATOM 10 CA PRO A 841 52.571 5.707 1.069 1.00 62.60 A C +ATOM 11 C PRO A 841 51.668 6.962 0.825 1.00 60.66 A C +ATOM 12 O PRO A 841 50.611 6.798 0.197 1.00 55.29 A O +ATOM 13 CB PRO A 841 52.108 4.959 2.332 1.00 66.71 A C +ATOM 14 CG PRO A 841 53.306 4.175 2.746 1.00 65.73 A C +ATOM 15 CD PRO A 841 54.455 5.118 2.498 1.00 68.31 A C +ATOM 16 N THR A 842 52.036 8.161 1.314 1.00 55.14 A N +ATOM 17 CA THR A 842 51.289 9.435 0.994 1.00 49.84 A C +ATOM 18 C THR A 842 51.714 10.119 -0.346 1.00 43.18 A C +ATOM 19 O THR A 842 51.086 11.125 -0.794 1.00 39.63 A O +ATOM 20 CB THR A 842 51.318 10.503 2.138 1.00 47.61 A C +ATOM 21 CG2 THR A 842 50.948 9.922 3.528 1.00 48.74 A C +ATOM 22 OG1 THR A 842 52.606 11.121 2.190 1.00 52.84 A O +ATOM 23 N GLN A 843 52.789 9.585 -0.952 1.00 44.58 A N +ATOM 24 CA GLN A 843 53.198 9.902 -2.343 1.00 42.23 A C +ATOM 25 C GLN A 843 52.575 8.851 -3.264 1.00 38.13 A C +ATOM 26 O GLN A 843 52.808 7.685 -3.102 1.00 47.13 A O +ATOM 27 CB GLN A 843 54.745 9.867 -2.498 1.00 46.09 A C +ATOM 28 CG GLN A 843 55.479 10.903 -1.628 1.00 48.08 A C +ATOM 29 CD GLN A 843 54.894 12.302 -1.784 1.00 50.89 A C +ATOM 30 NE2 GLN A 843 54.767 13.030 -0.675 1.00 53.71 A N +ATOM 31 OE1 GLN A 843 54.547 12.716 -2.890 1.00 42.91 A O +ATOM 32 N PHE A 844 51.758 9.265 -4.213 1.00 36.11 A N +ATOM 33 CA PHE A 844 51.123 8.278 -5.095 1.00 36.80 A C +ATOM 34 C PHE A 844 51.621 8.576 -6.496 1.00 39.30 A C +ATOM 35 O PHE A 844 51.531 9.743 -6.923 1.00 34.07 A O +ATOM 36 CB PHE A 844 49.580 8.445 -5.042 1.00 31.50 A C +ATOM 37 CG PHE A 844 48.963 7.919 -3.742 1.00 29.44 A C +ATOM 38 CD1 PHE A 844 49.028 8.678 -2.571 1.00 29.25 A C +ATOM 39 CD2 PHE A 844 48.386 6.655 -3.682 1.00 30.43 A C +ATOM 40 CE1 PHE A 844 48.455 8.205 -1.369 1.00 29.36 A C +ATOM 41 CE2 PHE A 844 47.819 6.198 -2.503 1.00 32.46 A C +ATOM 42 CZ PHE A 844 47.867 6.969 -1.348 1.00 32.85 A C +ATOM 43 N GLU A 845 52.108 7.558 -7.216 1.00 32.72 A N +ATOM 44 CA GLU A 845 52.523 7.809 -8.633 1.00 40.91 A C +ATOM 45 C GLU A 845 51.347 7.890 -9.571 1.00 36.03 A C +ATOM 46 O GLU A 845 50.507 6.964 -9.603 1.00 37.30 A O +ATOM 47 CB GLU A 845 53.529 6.784 -9.142 1.00 42.44 A C +ATOM 48 CG GLU A 845 54.729 6.658 -8.226 1.00 54.07 A C +ATOM 49 CD GLU A 845 55.778 5.737 -8.808 1.00 69.11 A C +ATOM 50 OE1 GLU A 845 56.100 5.899 -10.022 1.00 77.07 A O +ATOM 51 OE2 GLU A 845 56.243 4.837 -8.060 1.00 73.31 A O1- +ATOM 52 N GLU A 846 51.346 8.953 -10.377 1.00 35.38 A N +ATOM 53 CA GLU A 846 50.247 9.330 -11.255 1.00 46.21 A C +ATOM 54 C GLU A 846 49.937 8.223 -12.208 1.00 41.67 A C +ATOM 55 O GLU A 846 48.777 7.904 -12.414 1.00 38.25 A O +ATOM 56 CB GLU A 846 50.566 10.606 -12.044 0.50 44.42 A C +ATOM 57 CG GLU A 846 49.446 11.010 -12.996 0.50 45.92 A C +ATOM 58 CD GLU A 846 49.267 12.510 -13.035 0.50 49.41 A C +ATOM 59 OE1 GLU A 846 50.166 13.213 -13.532 0.50 53.96 A O +ATOM 60 OE2 GLU A 846 48.237 12.990 -12.541 0.50 49.83 A O1- +ATOM 61 N ARG A 847 51.004 7.628 -12.749 1.00 43.09 A N +ATOM 62 CA ARG A 847 50.943 6.588 -13.780 1.00 46.52 A C +ATOM 63 C ARG A 847 50.339 5.279 -13.242 1.00 47.33 A C +ATOM 64 O ARG A 847 49.853 4.470 -14.031 1.00 43.49 A O +ATOM 65 CB ARG A 847 52.344 6.364 -14.400 1.00 44.76 A C +ATOM 66 CG ARG A 847 53.267 5.651 -13.428 1.00 52.62 A C +ATOM 67 CD ARG A 847 54.688 5.381 -13.922 1.00 66.34 A C +ATOM 68 NE ARG A 847 55.325 4.413 -13.015 1.00 76.78 A N +ATOM 69 CZ ARG A 847 56.267 3.533 -13.357 1.00 82.74 A C +ATOM 70 NH1 ARG A 847 56.729 3.481 -14.607 1.00 85.47 A N1+ +ATOM 71 NH2 ARG A 847 56.746 2.698 -12.438 1.00 83.15 A N +ATOM 72 N HIS A 848 50.320 5.098 -11.915 1.00 37.47 A N +ATOM 73 CA HIS A 848 49.620 3.952 -11.289 1.00 37.87 A C +ATOM 74 C HIS A 848 48.154 4.076 -10.882 1.00 34.29 A C +ATOM 75 O HIS A 848 47.554 3.102 -10.404 1.00 36.24 A O +ATOM 76 CB HIS A 848 50.423 3.462 -10.099 1.00 40.15 A C +ATOM 77 CG HIS A 848 51.713 2.870 -10.511 1.00 48.89 A C +ATOM 78 CD2 HIS A 848 52.056 2.188 -11.680 1.00 45.42 A C +ATOM 79 ND1 HIS A 848 52.829 2.975 -9.777 1.00 50.15 A N +ATOM 80 CE1 HIS A 848 53.841 2.370 -10.432 1.00 50.18 A C +ATOM 81 NE2 HIS A 848 53.362 1.890 -11.597 1.00 52.81 A N +ATOM 82 N LEU A 849 47.571 5.257 -11.065 1.00 33.57 A N +ATOM 83 CA LEU A 849 46.226 5.504 -10.660 1.00 33.58 A C +ATOM 84 C LEU A 849 45.376 5.090 -11.826 1.00 36.86 A C +ATOM 85 O LEU A 849 45.417 5.736 -12.845 1.00 41.95 A O +ATOM 86 CB LEU A 849 46.050 7.010 -10.419 1.00 33.37 A C +ATOM 87 CG LEU A 849 46.353 7.529 -9.039 1.00 35.18 A C +ATOM 88 CD1 LEU A 849 45.955 9.012 -9.033 1.00 38.66 A C +ATOM 89 CD2 LEU A 849 45.648 6.739 -7.926 1.00 30.53 A C +ATOM 90 N LYS A 850 44.601 4.025 -11.714 1.00 36.16 A N +ATOM 91 CA LYS A 850 43.768 3.657 -12.844 1.00 35.81 A C +ATOM 92 C LYS A 850 42.347 4.228 -12.738 1.00 36.77 A C +ATOM 93 O LYS A 850 41.673 3.913 -11.786 1.00 31.68 A O +ATOM 94 CB LYS A 850 43.700 2.115 -12.981 1.00 36.88 A C +ATOM 95 CG LYS A 850 44.925 1.437 -13.610 1.00 50.71 A C +ATOM 96 CD LYS A 850 45.958 0.934 -12.594 1.00 54.96 A C +ATOM 97 CE LYS A 850 47.395 0.948 -13.161 1.00 67.42 A C +ATOM 98 NZ LYS A 850 48.082 -0.371 -13.342 1.00 73.47 A N1+ +ATOM 99 N PHE A 851 41.877 4.982 -13.738 1.00 36.03 A N +ATOM 100 CA PHE A 851 40.490 5.479 -13.758 1.00 36.05 A C +ATOM 101 C PHE A 851 39.483 4.325 -13.683 1.00 42.15 A C +ATOM 102 O PHE A 851 39.551 3.355 -14.438 1.00 38.65 A O +ATOM 103 CB PHE A 851 40.204 6.374 -14.972 1.00 38.86 A C +ATOM 104 CG PHE A 851 38.783 6.903 -15.020 1.00 39.95 A C +ATOM 105 CD1 PHE A 851 38.405 8.061 -14.301 1.00 40.95 A C +ATOM 106 CD2 PHE A 851 37.827 6.270 -15.805 1.00 37.82 A C +ATOM 107 CE1 PHE A 851 37.097 8.549 -14.370 1.00 43.26 A C +ATOM 108 CE2 PHE A 851 36.512 6.736 -15.842 1.00 43.27 A C +ATOM 109 CZ PHE A 851 36.147 7.881 -15.150 1.00 38.03 A C +ATOM 110 N LEU A 852 38.561 4.408 -12.739 1.00 36.60 A N +ATOM 111 CA LEU A 852 37.524 3.428 -12.662 1.00 37.63 A C +ATOM 112 C LEU A 852 36.171 4.045 -12.987 1.00 43.31 A C +ATOM 113 O LEU A 852 35.446 3.537 -13.839 1.00 45.27 A O +ATOM 114 CB LEU A 852 37.510 2.745 -11.312 1.00 34.62 A C +ATOM 115 CG LEU A 852 38.682 1.833 -11.014 1.00 38.30 A C +ATOM 116 CD1 LEU A 852 38.564 1.365 -9.564 1.00 37.41 A C +ATOM 117 CD2 LEU A 852 38.697 0.677 -12.011 1.00 37.99 A C +ATOM 118 N GLN A 853 35.876 5.187 -12.383 1.00 37.59 A N +ATOM 119 CA GLN A 853 34.572 5.741 -12.488 1.00 40.22 A C +ATOM 120 C GLN A 853 34.568 7.165 -11.990 1.00 42.04 A C +ATOM 121 O GLN A 853 35.331 7.560 -11.089 1.00 38.65 A O +ATOM 122 CB GLN A 853 33.671 4.880 -11.621 1.00 44.67 A C +ATOM 123 CG GLN A 853 32.274 4.728 -12.114 1.00 51.44 A C +ATOM 124 CD GLN A 853 31.342 4.792 -10.944 1.00 57.64 A C +ATOM 125 NE2 GLN A 853 30.353 5.696 -11.014 1.00 56.51 A N +ATOM 126 OE1 GLN A 853 31.528 4.071 -9.956 1.00 61.66 A O +ATOM 127 N GLN A 854 33.720 7.960 -12.606 1.00 40.67 A N +ATOM 128 CA GLN A 854 33.545 9.314 -12.196 1.00 43.66 A C +ATOM 129 C GLN A 854 32.543 9.436 -11.028 1.00 45.78 A C +ATOM 130 O GLN A 854 31.526 8.775 -11.036 1.00 43.41 A O +ATOM 131 CB GLN A 854 33.113 10.161 -13.370 1.00 51.29 A C +ATOM 132 CG GLN A 854 33.735 11.531 -13.236 1.00 61.40 A C +ATOM 133 CD GLN A 854 32.802 12.618 -13.646 1.00 68.42 A C +ATOM 134 NE2 GLN A 854 31.501 12.425 -13.423 1.00 69.01 A N +ATOM 135 OE1 GLN A 854 33.242 13.624 -14.171 1.00 80.39 A O +ATOM 136 N LEU A 855 32.841 10.253 -10.017 1.00 36.05 A N +ATOM 137 CA LEU A 855 32.019 10.246 -8.799 1.00 36.88 A C +ATOM 138 C LEU A 855 31.240 11.558 -8.697 1.00 37.59 A C +ATOM 139 O LEU A 855 30.094 11.545 -8.294 1.00 42.31 A O +ATOM 140 CB LEU A 855 32.799 9.926 -7.495 1.00 33.26 A C +ATOM 141 CG LEU A 855 33.482 8.556 -7.321 1.00 31.61 A C +ATOM 142 CD1 LEU A 855 34.253 8.571 -5.999 1.00 31.37 A C +ATOM 143 CD2 LEU A 855 32.634 7.289 -7.382 1.00 29.18 A C +ATOM 144 N GLY A 856 31.841 12.679 -9.060 1.00 35.43 A N +ATOM 145 CA GLY A 856 31.040 13.922 -9.210 1.00 33.10 A C +ATOM 146 C GLY A 856 31.919 15.046 -9.652 1.00 38.29 A C +ATOM 147 O GLY A 856 33.139 14.884 -9.666 1.00 33.51 A O +ATOM 148 N LYS A 857 31.301 16.195 -9.973 1.00 35.74 A N +ATOM 149 CA LYS A 857 31.921 17.373 -10.562 1.00 42.72 A C +ATOM 150 C LYS A 857 31.187 18.563 -9.999 1.00 48.02 A C +ATOM 151 O LYS A 857 29.995 18.444 -9.673 1.00 49.51 A O +ATOM 152 CB LYS A 857 31.666 17.446 -12.063 1.00 44.88 A C +ATOM 153 CG LYS A 857 32.535 16.546 -12.880 1.00 51.28 A C +ATOM 154 CD LYS A 857 32.236 16.724 -14.350 1.00 54.03 A C +ATOM 155 CE LYS A 857 33.528 16.590 -15.133 1.00 59.37 A C +ATOM 156 NZ LYS A 857 33.328 16.791 -16.584 1.00 63.54 A N1+ +ATOM 157 N GLY A 858 31.899 19.653 -9.801 1.00 46.41 A N +ATOM 158 CA GLY A 858 31.295 20.927 -9.564 1.00 54.14 A C +ATOM 159 C GLY A 858 32.222 22.074 -9.824 1.00 58.08 A C +ATOM 160 O GLY A 858 33.324 22.078 -9.343 1.00 60.31 A O +ATOM 161 N ASN A 859 31.771 23.095 -10.517 1.00 62.33 A N +ATOM 162 CA ASN A 859 32.593 24.267 -10.577 1.00 58.08 A C +ATOM 163 C ASN A 859 33.982 23.889 -11.038 1.00 61.41 A C +ATOM 164 O ASN A 859 34.120 23.390 -12.123 1.00 67.50 A O +ATOM 165 CB ASN A 859 32.573 25.029 -9.277 0.70 63.12 A C +ATOM 166 CG ASN A 859 31.699 26.252 -9.363 0.70 63.92 A C +ATOM 167 ND2 ASN A 859 32.314 27.416 -9.392 0.70 61.89 A N +ATOM 168 OD1 ASN A 859 30.474 26.141 -9.440 0.70 72.23 A O +ATOM 169 N PHE A 860 35.013 24.146 -10.249 1.00 48.89 A N +ATOM 170 CA PHE A 860 36.350 23.846 -10.719 1.00 49.13 A C +ATOM 171 C PHE A 860 36.972 22.471 -10.412 1.00 46.03 A C +ATOM 172 O PHE A 860 38.078 22.246 -10.806 1.00 47.04 A O +ATOM 173 CB PHE A 860 37.333 24.996 -10.427 1.00 48.00 A C +ATOM 174 CG PHE A 860 36.941 26.313 -11.041 1.00 52.11 A C +ATOM 175 CD1 PHE A 860 37.218 26.584 -12.369 1.00 56.43 A C +ATOM 176 CD2 PHE A 860 36.306 27.274 -10.303 1.00 50.05 A C +ATOM 177 CE1 PHE A 860 36.873 27.785 -12.956 1.00 50.39 A C +ATOM 178 CE2 PHE A 860 35.945 28.473 -10.882 1.00 54.49 A C +ATOM 179 CZ PHE A 860 36.227 28.730 -12.213 1.00 49.42 A C +ATOM 180 N GLY A 861 36.287 21.567 -9.721 1.00 39.26 A N +ATOM 181 CA GLY A 861 36.837 20.207 -9.488 1.00 37.68 A C +ATOM 182 C GLY A 861 36.018 18.977 -9.879 1.00 36.18 A C +ATOM 183 O GLY A 861 34.805 19.048 -10.192 1.00 34.63 A O +ATOM 184 N SER A 862 36.672 17.826 -9.897 1.00 32.20 A N +ATOM 185 CA SER A 862 35.935 16.583 -9.989 1.00 30.87 A C +ATOM 186 C SER A 862 36.593 15.572 -9.129 1.00 31.04 A C +ATOM 187 O SER A 862 37.818 15.671 -8.855 1.00 26.69 A O +ATOM 188 CB SER A 862 35.820 16.044 -11.446 1.00 39.55 A C +ATOM 189 OG SER A 862 37.022 15.457 -11.861 1.00 39.09 A O +ATOM 190 N VAL A 863 35.799 14.566 -8.763 1.00 25.78 A N +ATOM 191 CA VAL A 863 36.270 13.433 -7.993 1.00 30.41 A C +ATOM 192 C VAL A 863 36.017 12.160 -8.754 1.00 33.58 A C +ATOM 193 O VAL A 863 34.890 11.965 -9.274 1.00 28.45 A O +ATOM 194 CB VAL A 863 35.603 13.400 -6.623 1.00 25.54 A C +ATOM 195 CG1 VAL A 863 36.104 12.209 -5.812 1.00 31.74 A C +ATOM 196 CG2 VAL A 863 35.916 14.695 -5.943 1.00 25.51 A C +ATOM 197 N GLU A 864 37.064 11.324 -8.843 1.00 29.08 A N +ATOM 198 CA GLU A 864 36.993 10.017 -9.514 1.00 30.64 A C +ATOM 199 C GLU A 864 37.364 8.939 -8.589 1.00 28.12 A C +ATOM 200 O GLU A 864 38.186 9.131 -7.683 1.00 26.94 A O +ATOM 201 CB GLU A 864 37.962 9.918 -10.749 1.00 31.57 A C +ATOM 202 CG GLU A 864 37.862 11.102 -11.676 1.00 42.08 A C +ATOM 203 CD GLU A 864 39.043 11.255 -12.633 1.00 46.09 A C +ATOM 204 OE1 GLU A 864 40.199 10.801 -12.335 1.00 52.51 A O +ATOM 205 OE2 GLU A 864 38.787 11.892 -13.674 1.00 56.86 A O1- +ATOM 206 N MET A 865 36.775 7.762 -8.815 1.00 25.19 A N +ATOM 207 CA MET A 865 37.194 6.535 -8.141 1.00 26.81 A C +ATOM 208 C MET A 865 38.334 5.944 -9.019 1.00 31.03 A C +ATOM 209 O MET A 865 38.168 5.800 -10.276 1.00 33.12 A O +ATOM 210 CB MET A 865 36.020 5.566 -8.107 1.00 27.18 A C +ATOM 211 CG MET A 865 36.299 4.185 -7.626 1.00 33.98 A C +ATOM 212 SD MET A 865 34.818 3.135 -7.884 1.00 43.91 A S +ATOM 213 CE MET A 865 35.001 2.029 -6.498 1.00 46.84 A C +ATOM 214 N CYS A 866 39.451 5.627 -8.379 1.00 26.91 A N +ATOM 215 CA CYS A 866 40.634 5.119 -9.083 1.00 27.29 A C +ATOM 216 C CYS A 866 41.144 3.934 -8.311 1.00 31.02 A C +ATOM 217 O CYS A 866 40.919 3.827 -7.104 1.00 29.98 A O +ATOM 218 CB CYS A 866 41.678 6.195 -9.125 1.00 25.40 A C +ATOM 219 SG CYS A 866 41.273 7.468 -10.314 1.00 32.67 A S +ATOM 220 N ARG A 867 41.765 2.983 -9.003 1.00 31.57 A N +ATOM 221 CA ARG A 867 42.533 1.997 -8.300 1.00 27.16 A C +ATOM 222 C ARG A 867 44.028 2.428 -8.308 1.00 30.20 A C +ATOM 223 O ARG A 867 44.585 2.753 -9.407 1.00 26.94 A O +ATOM 224 CB ARG A 867 42.336 0.620 -8.909 1.00 30.93 A C +ATOM 225 CG ARG A 867 42.905 -0.435 -8.014 1.00 27.63 A C +ATOM 226 CD ARG A 867 42.723 -1.803 -8.658 1.00 32.19 A C +ATOM 227 NE ARG A 867 41.311 -2.188 -8.833 1.00 33.41 A N +ATOM 228 CZ ARG A 867 40.552 -2.729 -7.857 1.00 30.33 A C +ATOM 229 NH1 ARG A 867 41.028 -2.923 -6.623 1.00 29.52 A N1+ +ATOM 230 NH2 ARG A 867 39.302 -3.085 -8.123 1.00 31.41 A N +ATOM 231 N TYR A 868 44.654 2.435 -7.123 1.00 27.50 A N +ATOM 232 CA TYR A 868 46.099 2.690 -7.036 1.00 32.64 A C +ATOM 233 C TYR A 868 46.750 1.347 -7.202 1.00 30.89 A C +ATOM 234 O TYR A 868 46.793 0.560 -6.256 1.00 30.45 A O +ATOM 235 CB TYR A 868 46.592 3.324 -5.708 1.00 28.50 A C +ATOM 236 CG TYR A 868 48.047 3.735 -5.847 1.00 29.71 A C +ATOM 237 CD1 TYR A 868 48.444 4.564 -6.888 1.00 33.66 A C +ATOM 238 CD2 TYR A 868 49.024 3.275 -4.960 1.00 31.64 A C +ATOM 239 CE1 TYR A 868 49.782 4.958 -7.023 1.00 38.88 A C +ATOM 240 CE2 TYR A 868 50.371 3.635 -5.091 1.00 33.77 A C +ATOM 241 CZ TYR A 868 50.757 4.474 -6.113 1.00 40.94 A C +ATOM 242 OH TYR A 868 52.111 4.864 -6.249 1.00 42.07 A O +ATOM 243 N ASP A 869 47.199 1.061 -8.426 1.00 29.96 A N +ATOM 244 CA ASP A 869 47.556 -0.294 -8.747 1.00 30.65 A C +ATOM 245 C ASP A 869 49.017 -0.449 -9.265 1.00 36.86 A C +ATOM 246 O ASP A 869 49.247 -0.787 -10.441 1.00 36.59 A O +ATOM 247 CB ASP A 869 46.554 -0.772 -9.775 1.00 32.20 A C +ATOM 248 CG ASP A 869 46.567 -2.297 -9.929 1.00 35.37 A C +ATOM 249 OD1 ASP A 869 46.723 -2.994 -8.921 1.00 31.69 A O +ATOM 250 OD2 ASP A 869 46.449 -2.762 -11.082 1.00 33.72 A O1- +ATOM 251 N PRO A 870 49.997 -0.208 -8.394 1.00 38.21 A N +ATOM 252 CA PRO A 870 51.376 -0.252 -8.893 1.00 44.27 A C +ATOM 253 C PRO A 870 51.873 -1.676 -9.210 1.00 46.94 A C +ATOM 254 O PRO A 870 52.871 -1.791 -9.860 1.00 47.26 A O +ATOM 255 CB PRO A 870 52.194 0.397 -7.760 1.00 42.90 A C +ATOM 256 CG PRO A 870 51.369 0.155 -6.515 1.00 45.73 A C +ATOM 257 CD PRO A 870 49.923 0.019 -6.936 1.00 41.19 A C +ATOM 258 N LEU A 871 51.168 -2.729 -8.789 1.00 48.47 A N +ATOM 259 CA LEU A 871 51.479 -4.107 -9.201 1.00 49.98 A C +ATOM 260 C LEU A 871 50.806 -4.500 -10.506 1.00 49.21 A C +ATOM 261 O LEU A 871 51.050 -5.578 -11.037 1.00 52.82 A O +ATOM 262 CB LEU A 871 51.044 -5.096 -8.139 1.00 47.64 A C +ATOM 263 CG LEU A 871 51.989 -5.460 -7.018 1.00 56.58 A C +ATOM 264 CD1 LEU A 871 52.763 -4.248 -6.497 1.00 55.09 A C +ATOM 265 CD2 LEU A 871 51.122 -6.097 -5.926 1.00 59.89 A C +ATOM 266 N GLN A 872 49.930 -3.640 -10.997 1.00 43.69 A N +ATOM 267 CA GLN A 872 49.323 -3.764 -12.317 1.00 47.08 A C +ATOM 268 C GLN A 872 48.555 -5.061 -12.500 1.00 50.43 A C +ATOM 269 O GLN A 872 48.441 -5.576 -13.596 1.00 53.52 A O +ATOM 270 CB GLN A 872 50.399 -3.586 -13.407 1.00 51.38 A C +ATOM 271 CG GLN A 872 50.661 -2.148 -13.769 1.00 53.70 A C +ATOM 272 CD GLN A 872 51.990 -1.988 -14.470 1.00 65.44 A C +ATOM 273 NE2 GLN A 872 52.831 -1.126 -13.928 1.00 70.53 A N +ATOM 274 OE1 GLN A 872 52.266 -2.640 -15.484 1.00 68.12 A O +ATOM 275 N ASP A 873 48.018 -5.600 -11.417 1.00 48.94 A N +ATOM 276 CA ASP A 873 47.313 -6.862 -11.499 1.00 43.95 A C +ATOM 277 C ASP A 873 45.888 -6.660 -10.960 1.00 43.94 A C +ATOM 278 O ASP A 873 45.234 -7.611 -10.527 1.00 43.79 A O +ATOM 279 CB ASP A 873 48.071 -7.914 -10.693 1.00 44.17 A C +ATOM 280 CG ASP A 873 48.190 -7.536 -9.228 1.00 46.91 A C +ATOM 281 OD1 ASP A 873 47.743 -6.434 -8.861 1.00 40.27 A O +ATOM 282 OD2 ASP A 873 48.719 -8.335 -8.439 1.00 53.60 A O1- +ATOM 283 N ASN A 874 45.426 -5.402 -10.981 1.00 38.26 A N +ATOM 284 CA ASN A 874 44.088 -5.018 -10.537 1.00 37.33 A C +ATOM 285 C ASN A 874 43.810 -5.287 -9.089 1.00 33.76 A C +ATOM 286 O ASN A 874 42.639 -5.339 -8.726 1.00 38.02 A O +ATOM 287 CB ASN A 874 42.971 -5.702 -11.341 1.00 35.95 A C +ATOM 288 CG ASN A 874 42.852 -5.156 -12.726 1.00 52.10 A C +ATOM 289 ND2 ASN A 874 42.202 -5.919 -13.608 1.00 55.73 A N +ATOM 290 OD1 ASN A 874 43.360 -4.067 -13.021 1.00 51.47 A O +ATOM 291 N THR A 875 44.843 -5.513 -8.281 1.00 31.70 A N +ATOM 292 CA THR A 875 44.621 -5.818 -6.876 1.00 31.51 A C +ATOM 293 C THR A 875 44.797 -4.610 -5.916 1.00 34.20 A C +ATOM 294 O THR A 875 44.643 -4.795 -4.707 1.00 28.73 A O +ATOM 295 CB THR A 875 45.479 -6.991 -6.373 1.00 34.69 A C +ATOM 296 CG2 THR A 875 45.231 -8.271 -7.216 1.00 34.57 A C +ATOM 297 OG1 THR A 875 46.878 -6.614 -6.401 1.00 31.16 A O +ATOM 298 N GLY A 876 45.153 -3.424 -6.438 1.00 28.95 A N +ATOM 299 CA GLY A 876 45.632 -2.356 -5.592 1.00 32.11 A C +ATOM 300 C GLY A 876 44.433 -1.674 -4.931 1.00 35.45 A C +ATOM 301 O GLY A 876 43.260 -1.992 -5.205 1.00 31.28 A O +ATOM 302 N GLU A 877 44.733 -0.739 -4.052 1.00 32.81 A N +ATOM 303 CA GLU A 877 43.703 -0.047 -3.290 1.00 31.71 A C +ATOM 304 C GLU A 877 42.783 0.880 -4.124 1.00 29.68 A C +ATOM 305 O GLU A 877 43.267 1.697 -4.907 1.00 30.79 A O +ATOM 306 CB GLU A 877 44.376 0.754 -2.197 1.00 30.91 A C +ATOM 307 CG GLU A 877 43.323 1.376 -1.289 1.00 34.76 A C +ATOM 308 CD GLU A 877 43.934 2.110 -0.117 1.00 34.39 A C +ATOM 309 OE1 GLU A 877 45.170 2.359 -0.140 1.00 38.05 A O +ATOM 310 OE2 GLU A 877 43.149 2.425 0.798 1.00 38.83 A O1- +ATOM 311 N VAL A 878 41.459 0.791 -3.910 1.00 26.85 A N +ATOM 312 CA VAL A 878 40.576 1.744 -4.491 1.00 27.64 A C +ATOM 313 C VAL A 878 40.543 3.025 -3.649 1.00 28.35 A C +ATOM 314 O VAL A 878 40.425 2.939 -2.427 1.00 28.72 A O +ATOM 315 CB VAL A 878 39.142 1.201 -4.666 1.00 31.06 A C +ATOM 316 CG1 VAL A 878 38.234 2.365 -5.041 1.00 31.41 A C +ATOM 317 CG2 VAL A 878 39.117 0.105 -5.731 1.00 31.61 A C +ATOM 318 N VAL A 879 40.620 4.202 -4.301 1.00 25.91 A N +ATOM 319 CA VAL A 879 40.749 5.499 -3.620 1.00 24.67 A C +ATOM 320 C VAL A 879 39.893 6.499 -4.357 1.00 26.08 A C +ATOM 321 O VAL A 879 39.494 6.241 -5.501 1.00 27.03 A O +ATOM 322 CB VAL A 879 42.208 6.042 -3.558 1.00 22.54 A C +ATOM 323 CG1 VAL A 879 43.019 5.261 -2.553 1.00 21.62 A C +ATOM 324 CG2 VAL A 879 42.907 6.077 -4.928 1.00 23.89 A C +ATOM 325 N ALA A 880 39.577 7.616 -3.701 1.00 25.01 A N +ATOM 326 CA ALA A 880 38.884 8.739 -4.337 1.00 25.43 A C +ATOM 327 C ALA A 880 39.975 9.747 -4.654 1.00 25.57 A C +ATOM 328 O ALA A 880 40.867 10.016 -3.808 1.00 25.97 A O +ATOM 329 CB ALA A 880 37.879 9.348 -3.362 1.00 24.25 A C +ATOM 330 N VAL A 881 39.904 10.345 -5.830 1.00 23.07 A N +ATOM 331 CA VAL A 881 40.867 11.368 -6.256 1.00 22.37 A C +ATOM 332 C VAL A 881 40.157 12.634 -6.685 1.00 26.77 A C +ATOM 333 O VAL A 881 39.333 12.637 -7.638 1.00 28.62 A O +ATOM 334 CB VAL A 881 41.658 10.854 -7.496 1.00 22.83 A C +ATOM 335 CG1 VAL A 881 42.787 11.817 -7.900 1.00 23.70 A C +ATOM 336 CG2 VAL A 881 42.217 9.459 -7.171 1.00 21.92 A C +ATOM 337 N LYS A 882 40.466 13.722 -5.986 1.00 22.27 A N +ATOM 338 CA LYS A 882 39.996 15.011 -6.430 1.00 25.71 A C +ATOM 339 C LYS A 882 41.030 15.754 -7.260 1.00 29.49 A C +ATOM 340 O LYS A 882 42.230 15.831 -6.879 1.00 24.99 A O +ATOM 341 CB LYS A 882 39.484 15.847 -5.275 1.00 23.98 A C +ATOM 342 CG LYS A 882 38.946 17.253 -5.693 1.00 24.38 A C +ATOM 343 CD LYS A 882 38.050 17.781 -4.560 1.00 23.36 A C +ATOM 344 CE LYS A 882 37.408 19.078 -5.008 1.00 24.74 A C +ATOM 345 NZ LYS A 882 36.671 19.816 -3.957 1.00 21.86 A N1+ +ATOM 346 N LYS A 883 40.584 16.304 -8.391 1.00 25.47 A N +ATOM 347 CA LYS A 883 41.458 17.162 -9.180 1.00 31.40 A C +ATOM 348 C LYS A 883 40.665 18.333 -9.704 1.00 36.46 A C +ATOM 349 O LYS A 883 39.395 18.339 -9.641 1.00 33.08 A O +ATOM 350 CB LYS A 883 41.999 16.366 -10.383 1.00 38.56 A C +ATOM 351 CG LYS A 883 40.882 15.753 -11.219 1.00 40.20 A C +ATOM 352 CD LYS A 883 41.444 14.803 -12.288 1.00 44.55 A C +ATOM 353 CE LYS A 883 40.750 15.034 -13.617 1.00 49.69 A C +ATOM 354 NZ LYS A 883 40.527 13.766 -14.378 1.00 51.50 A N1+ +ATOM 355 N LEU A 884 41.409 19.273 -10.303 1.00 32.31 A N +ATOM 356 CA LEU A 884 40.888 20.509 -10.795 1.00 35.88 A C +ATOM 357 C LEU A 884 40.446 20.290 -12.218 1.00 37.04 A C +ATOM 358 O LEU A 884 41.073 19.530 -12.952 1.00 34.77 A O +ATOM 359 CB LEU A 884 41.959 21.605 -10.752 1.00 39.13 A C +ATOM 360 CG LEU A 884 42.275 22.185 -9.372 1.00 36.57 A C +ATOM 361 CD1 LEU A 884 43.130 23.411 -9.549 1.00 43.51 A C +ATOM 362 CD2 LEU A 884 41.001 22.561 -8.623 1.00 42.65 A C +ATOM 363 N GLN A 885 39.344 20.918 -12.602 1.00 36.34 A N +ATOM 364 CA GLN A 885 38.925 20.814 -14.006 1.00 46.36 A C +ATOM 365 C GLN A 885 39.637 21.861 -14.832 1.00 51.26 A C +ATOM 366 O GLN A 885 40.061 21.555 -15.942 1.00 54.01 A O +ATOM 367 CB GLN A 885 37.423 20.922 -14.195 1.00 46.57 A C +ATOM 368 CG GLN A 885 36.632 19.787 -13.588 1.00 55.13 A C +ATOM 369 CD GLN A 885 35.151 19.990 -13.795 1.00 62.36 A C +ATOM 370 NE2 GLN A 885 34.422 20.286 -12.726 1.00 60.45 A N +ATOM 371 OE1 GLN A 885 34.672 19.900 -14.917 1.00 66.00 A O +ATOM 372 N HIS A 886 39.742 23.089 -14.318 1.00 52.14 A N +ATOM 373 CA HIS A 886 40.538 24.160 -14.986 1.00 56.66 A C +ATOM 374 C HIS A 886 41.610 24.559 -14.053 1.00 59.99 A C +ATOM 375 O HIS A 886 41.415 25.384 -13.147 1.00 49.74 A O +ATOM 376 CB HIS A 886 39.670 25.329 -15.409 1.00 53.55 A C +ATOM 377 CG HIS A 886 38.471 24.878 -16.199 1.00 60.98 A C +ATOM 378 CD2 HIS A 886 38.290 24.720 -17.568 1.00 58.55 A C +ATOM 379 ND1 HIS A 886 37.338 24.409 -15.601 1.00 62.13 A N +ATOM 380 CE1 HIS A 886 36.479 24.000 -16.542 1.00 57.61 A C +ATOM 381 NE2 HIS A 886 37.053 24.203 -17.750 1.00 55.46 A N +ATOM 382 N SER A 887 42.744 23.882 -14.224 1.00 62.54 A N +ATOM 383 CA SER A 887 43.870 24.041 -13.308 1.00 63.97 A C +ATOM 384 C SER A 887 44.713 25.273 -13.659 1.00 67.41 A C +ATOM 385 O SER A 887 45.907 25.184 -13.979 1.00 72.15 A O +ATOM 386 CB SER A 887 44.685 22.748 -13.180 1.00 63.02 A C +ATOM 387 OG SER A 887 44.763 22.057 -14.406 1.00 63.21 A O +ATOM 388 N THR A 888 44.028 26.419 -13.584 1.00 67.35 A N +ATOM 389 CA THR A 888 44.599 27.737 -13.708 1.00 61.81 A C +ATOM 390 C THR A 888 45.373 28.071 -12.435 1.00 61.50 A C +ATOM 391 O THR A 888 45.093 27.546 -11.349 1.00 55.04 A O +ATOM 392 CB THR A 888 43.484 28.788 -13.889 1.00 62.17 A C +ATOM 393 CG2 THR A 888 42.463 28.341 -14.962 1.00 61.14 A C +ATOM 394 OG1 THR A 888 42.821 29.001 -12.634 1.00 64.57 A O +ATOM 395 N GLU A 889 46.326 28.973 -12.572 1.00 59.11 A N +ATOM 396 CA GLU A 889 47.180 29.370 -11.468 1.00 59.03 A C +ATOM 397 C GLU A 889 46.474 29.672 -10.161 1.00 54.37 A C +ATOM 398 O GLU A 889 46.898 29.189 -9.106 1.00 48.78 A O +ATOM 399 CB GLU A 889 48.048 30.561 -11.870 1.00 61.55 A C +ATOM 400 CG GLU A 889 49.223 30.154 -12.746 1.00 76.14 A C +ATOM 401 CD GLU A 889 49.993 28.957 -12.178 1.00 84.77 A C +ATOM 402 OE1 GLU A 889 50.362 28.972 -10.973 1.00 85.03 A O +ATOM 403 OE2 GLU A 889 50.224 27.990 -12.938 1.00 87.32 A O1- +ATOM 404 N GLU A 890 45.426 30.489 -10.209 1.00 51.63 A N +ATOM 405 CA GLU A 890 44.758 30.930 -8.989 1.00 50.94 A C +ATOM 406 C GLU A 890 44.023 29.775 -8.312 1.00 50.94 A C +ATOM 407 O GLU A 890 43.964 29.713 -7.075 1.00 50.13 A O +ATOM 408 CB GLU A 890 43.781 32.061 -9.280 1.00 58.00 A C +ATOM 409 CG GLU A 890 42.990 32.484 -8.043 1.00 76.00 A C +ATOM 410 CD GLU A 890 41.774 33.349 -8.356 1.00 85.09 A C +ATOM 411 OE1 GLU A 890 41.801 34.071 -9.373 1.00 83.03 A O +ATOM 412 OE2 GLU A 890 40.789 33.309 -7.582 1.00 89.10 A O1- +ATOM 413 N HIS A 891 43.478 28.873 -9.134 1.00 46.67 A N +ATOM 414 CA HIS A 891 42.771 27.678 -8.659 1.00 46.83 A C +ATOM 415 C HIS A 891 43.690 26.626 -8.098 1.00 37.13 A C +ATOM 416 O HIS A 891 43.353 25.957 -7.139 1.00 30.42 A O +ATOM 417 CB HIS A 891 41.864 27.110 -9.737 1.00 53.18 A C +ATOM 418 CG HIS A 891 40.764 28.067 -10.115 1.00 69.27 A C +ATOM 419 CD2 HIS A 891 39.687 28.567 -9.364 1.00 75.95 A C +ATOM 420 ND1 HIS A 891 40.729 28.701 -11.309 1.00 74.98 A N +ATOM 421 CE1 HIS A 891 39.666 29.540 -11.338 1.00 77.10 A C +ATOM 422 NE2 HIS A 891 39.030 29.455 -10.144 1.00 77.36 A N +ATOM 423 N LEU A 892 44.881 26.517 -8.656 1.00 35.87 A N +ATOM 424 CA LEU A 892 45.865 25.621 -8.090 1.00 37.82 A C +ATOM 425 C LEU A 892 46.254 26.067 -6.678 1.00 30.17 A C +ATOM 426 O LEU A 892 46.440 25.239 -5.806 1.00 33.64 A O +ATOM 427 CB LEU A 892 47.057 25.459 -9.037 1.00 36.86 A C +ATOM 428 CG LEU A 892 46.827 24.263 -9.948 1.00 44.76 A C +ATOM 429 CD1 LEU A 892 47.767 24.282 -11.143 1.00 48.36 A C +ATOM 430 CD2 LEU A 892 47.021 22.958 -9.184 1.00 54.18 A C +ATOM 431 N ARG A 893 46.436 27.373 -6.466 1.00 35.01 A N +ATOM 432 CA ARG A 893 46.755 27.915 -5.141 1.00 35.54 A C +ATOM 433 C ARG A 893 45.598 27.695 -4.167 1.00 36.85 A C +ATOM 434 O ARG A 893 45.824 27.315 -2.999 1.00 34.12 A O +ATOM 435 CB ARG A 893 47.057 29.435 -5.199 1.00 40.31 A C +ATOM 436 CG ARG A 893 48.450 29.709 -5.726 1.00 49.27 A C +ATOM 437 CD ARG A 893 48.813 31.191 -5.814 1.00 54.10 A C +ATOM 438 NE ARG A 893 49.994 31.233 -6.677 1.00 70.58 A N +ATOM 439 CZ ARG A 893 50.010 31.667 -7.941 1.00 77.75 A C +ATOM 440 NH1 ARG A 893 48.908 32.188 -8.492 1.00 78.25 A N1+ +ATOM 441 NH2 ARG A 893 51.145 31.599 -8.654 1.00 67.49 A N +ATOM 442 N ASP A 894 44.358 27.963 -4.606 1.00 29.88 A N +ATOM 443 CA ASP A 894 43.192 27.684 -3.729 1.00 29.55 A C +ATOM 444 C ASP A 894 43.168 26.202 -3.409 1.00 25.19 A C +ATOM 445 O ASP A 894 42.944 25.817 -2.266 1.00 32.39 A O +ATOM 446 CB ASP A 894 41.827 28.092 -4.384 1.00 31.03 A C +ATOM 447 CG ASP A 894 41.699 29.608 -4.611 1.00 44.35 A C +ATOM 448 OD1 ASP A 894 42.371 30.371 -3.888 1.00 40.32 A O +ATOM 449 OD2 ASP A 894 40.915 30.032 -5.492 1.00 48.93 A O1- +ATOM 450 N PHE A 895 43.341 25.373 -4.425 1.00 22.38 A N +ATOM 451 CA PHE A 895 43.279 23.882 -4.202 1.00 22.55 A C +ATOM 452 C PHE A 895 44.386 23.333 -3.270 1.00 23.55 A C +ATOM 453 O PHE A 895 44.167 22.441 -2.412 1.00 21.01 A O +ATOM 454 CB PHE A 895 43.367 23.163 -5.543 1.00 25.76 A C +ATOM 455 CG PHE A 895 42.986 21.698 -5.479 1.00 25.75 A C +ATOM 456 CD1 PHE A 895 41.877 21.256 -4.729 1.00 27.85 A C +ATOM 457 CD2 PHE A 895 43.699 20.775 -6.214 1.00 27.11 A C +ATOM 458 CE1 PHE A 895 41.530 19.895 -4.696 1.00 28.90 A C +ATOM 459 CE2 PHE A 895 43.377 19.422 -6.178 1.00 30.18 A C +ATOM 460 CZ PHE A 895 42.292 18.967 -5.415 1.00 29.54 A C +ATOM 461 N GLU A 896 45.592 23.863 -3.422 1.00 24.23 A N +ATOM 462 CA GLU A 896 46.682 23.473 -2.483 1.00 25.54 A C +ATOM 463 C GLU A 896 46.301 23.887 -1.016 1.00 22.19 A C +ATOM 464 O GLU A 896 46.547 23.153 -0.110 1.00 25.90 A O +ATOM 465 CB GLU A 896 48.026 24.036 -2.960 1.00 31.09 A C +ATOM 466 CG GLU A 896 49.214 23.569 -2.128 1.00 36.21 A C +ATOM 467 CD GLU A 896 50.509 23.554 -2.946 1.00 43.33 A C +ATOM 468 OE1 GLU A 896 50.559 24.368 -3.903 1.00 42.78 A O +ATOM 469 OE2 GLU A 896 51.431 22.715 -2.652 1.00 40.45 A O1- +ATOM 470 N ARG A 897 45.658 25.019 -0.806 1.00 23.50 A N +ATOM 471 CA ARG A 897 45.159 25.335 0.562 1.00 26.11 A C +ATOM 472 C ARG A 897 44.039 24.411 1.014 1.00 23.46 A C +ATOM 473 O ARG A 897 43.928 24.054 2.214 1.00 22.99 A O +ATOM 474 CB ARG A 897 44.631 26.785 0.612 1.00 30.49 A C +ATOM 475 CG ARG A 897 45.659 27.875 0.274 1.00 39.93 A C +ATOM 476 CD ARG A 897 45.177 29.224 0.780 1.00 54.29 A C +ATOM 477 NE ARG A 897 44.570 29.024 2.119 1.00 67.56 A N +ATOM 478 CZ ARG A 897 44.646 29.859 3.160 1.00 67.49 A C +ATOM 479 NH1 ARG A 897 45.289 31.022 3.080 1.00 69.30 A N1+ +ATOM 480 NH2 ARG A 897 44.055 29.529 4.301 1.00 68.66 A N +ATOM 481 N GLU A 898 43.175 24.025 0.058 1.00 22.77 A N +ATOM 482 CA GLU A 898 42.106 23.040 0.367 1.00 21.83 A C +ATOM 483 C GLU A 898 42.740 21.716 0.772 1.00 24.65 A C +ATOM 484 O GLU A 898 42.323 21.041 1.727 1.00 21.39 A O +ATOM 485 CB GLU A 898 41.175 22.839 -0.870 1.00 23.62 A C +ATOM 486 CG GLU A 898 40.209 21.647 -0.708 1.00 21.59 A C +ATOM 487 CD GLU A 898 39.352 21.443 -1.964 1.00 20.18 A C +ATOM 488 OE1 GLU A 898 39.365 22.330 -2.827 1.00 24.41 A O +ATOM 489 OE2 GLU A 898 38.684 20.425 -2.037 1.00 24.24 A O1- +ATOM 490 N ILE A 899 43.815 21.321 0.087 1.00 26.42 A N +ATOM 491 CA ILE A 899 44.473 20.097 0.487 1.00 22.73 A C +ATOM 492 C ILE A 899 45.056 20.169 1.920 1.00 23.04 A C +ATOM 493 O ILE A 899 44.945 19.183 2.662 1.00 22.17 A O +ATOM 494 CB ILE A 899 45.541 19.657 -0.540 1.00 23.49 A C +ATOM 495 CG1 ILE A 899 44.884 19.165 -1.840 1.00 23.52 A C +ATOM 496 CG2 ILE A 899 46.394 18.539 0.011 1.00 25.66 A C +ATOM 497 CD1 ILE A 899 45.784 19.161 -3.077 1.00 24.30 A C +ATOM 498 N GLU A 900 45.709 21.290 2.254 1.00 23.19 A N +ATOM 499 CA GLU A 900 46.271 21.464 3.623 1.00 23.86 A C +ATOM 500 C GLU A 900 45.144 21.484 4.654 1.00 22.70 A C +ATOM 501 O GLU A 900 45.298 21.039 5.783 1.00 20.52 A O +ATOM 502 CB GLU A 900 46.968 22.819 3.719 1.00 23.23 A C +ATOM 503 CG GLU A 900 48.306 22.850 2.937 1.00 30.25 A C +ATOM 504 CD GLU A 900 49.315 21.774 3.410 1.00 37.08 A C +ATOM 505 OE1 GLU A 900 49.402 21.421 4.636 1.00 34.05 A O +ATOM 506 OE2 GLU A 900 50.042 21.208 2.550 1.00 30.33 A O1- +ATOM 507 N ILE A 901 44.025 22.083 4.276 1.00 21.56 A N +ATOM 508 CA ILE A 901 42.821 22.004 5.158 1.00 21.75 A C +ATOM 509 C ILE A 901 42.486 20.577 5.518 1.00 20.86 A C +ATOM 510 O ILE A 901 42.520 20.189 6.692 1.00 22.01 A O +ATOM 511 CB ILE A 901 41.599 22.829 4.608 1.00 22.83 A C +ATOM 512 CG1 ILE A 901 41.900 24.317 4.782 1.00 24.96 A C +ATOM 513 CG2 ILE A 901 40.280 22.330 5.280 1.00 21.94 A C +ATOM 514 CD1 ILE A 901 41.103 25.268 3.893 1.00 21.70 A C +ATOM 515 N LEU A 902 42.290 19.754 4.512 1.00 22.33 A N +ATOM 516 CA LEU A 902 41.870 18.386 4.730 1.00 21.57 A C +ATOM 517 C LEU A 902 42.926 17.551 5.464 1.00 24.72 A C +ATOM 518 O LEU A 902 42.632 16.824 6.384 1.00 22.67 A O +ATOM 519 CB LEU A 902 41.375 17.725 3.437 1.00 21.62 A C +ATOM 520 CG LEU A 902 40.930 16.263 3.647 1.00 27.31 A C +ATOM 521 CD1 LEU A 902 39.600 16.315 4.413 1.00 26.25 A C +ATOM 522 CD2 LEU A 902 40.731 15.620 2.275 1.00 26.12 A C +ATOM 523 N LYS A 903 44.178 17.694 5.071 1.00 23.28 A N +ATOM 524 CA LYS A 903 45.283 17.012 5.764 1.00 24.40 A C +ATOM 525 C LYS A 903 45.338 17.305 7.294 1.00 27.55 A C +ATOM 526 O LYS A 903 45.707 16.445 8.109 1.00 28.87 A O +ATOM 527 CB LYS A 903 46.547 17.525 4.993 1.00 27.10 A C +ATOM 528 CG LYS A 903 47.879 17.004 5.472 1.00 34.95 A C +ATOM 529 CD LYS A 903 48.985 17.019 4.358 1.00 32.31 A C +ATOM 530 CE LYS A 903 49.187 18.304 3.638 1.00 39.86 A C +ATOM 531 NZ LYS A 903 50.583 18.453 3.036 1.00 36.81 A N1+ +ATOM 532 N SER A 904 44.993 18.528 7.670 1.00 26.11 A N +ATOM 533 CA SER A 904 44.994 18.989 9.089 1.00 27.29 A C +ATOM 534 C SER A 904 43.816 18.434 9.920 1.00 27.56 A C +ATOM 535 O SER A 904 43.773 18.566 11.165 1.00 24.96 A O +ATOM 536 CB SER A 904 44.958 20.528 9.079 1.00 30.30 A C +ATOM 537 OG SER A 904 43.618 21.071 8.880 1.00 29.11 A O +ATOM 538 N LEU A 905 42.849 17.810 9.255 1.00 23.88 A N +ATOM 539 CA LEU A 905 41.616 17.338 9.923 1.00 24.44 A C +ATOM 540 C LEU A 905 41.714 15.860 10.168 1.00 25.79 A C +ATOM 541 O LEU A 905 41.956 15.077 9.208 1.00 24.33 A O +ATOM 542 CB LEU A 905 40.331 17.683 9.065 1.00 20.39 A C +ATOM 543 CG LEU A 905 40.132 19.213 8.806 1.00 22.32 A C +ATOM 544 CD1 LEU A 905 38.983 19.371 7.822 1.00 21.74 A C +ATOM 545 CD2 LEU A 905 39.682 19.907 10.098 1.00 24.98 A C +ATOM 546 N GLN A 906 41.559 15.409 11.415 1.00 23.43 A N +ATOM 547 CA GLN A 906 41.493 13.976 11.637 1.00 25.32 A C +ATOM 548 C GLN A 906 40.316 13.758 12.539 1.00 28.44 A C +ATOM 549 O GLN A 906 40.398 14.064 13.754 1.00 28.55 A O +ATOM 550 CB GLN A 906 42.738 13.446 12.370 1.00 36.15 A C +ATOM 551 CG GLN A 906 44.027 13.454 11.547 1.00 47.18 A C +ATOM 552 CD GLN A 906 45.257 13.793 12.403 1.00 56.92 A C +ATOM 553 NE2 GLN A 906 45.611 12.894 13.324 1.00 67.27 A N +ATOM 554 OE1 GLN A 906 45.870 14.860 12.247 1.00 63.10 A O +ATOM 555 N HIS A 907 39.221 13.215 11.992 1.00 26.64 A N +ATOM 556 CA HIS A 907 38.018 13.083 12.843 1.00 25.23 A C +ATOM 557 C HIS A 907 37.216 11.968 12.267 1.00 25.39 A C +ATOM 558 O HIS A 907 37.227 11.784 11.062 1.00 25.30 A O +ATOM 559 CB HIS A 907 37.247 14.392 12.850 1.00 23.87 A C +ATOM 560 CG HIS A 907 36.042 14.386 13.793 1.00 24.46 A C +ATOM 561 CD2 HIS A 907 35.899 14.825 15.117 1.00 24.87 A C +ATOM 562 ND1 HIS A 907 34.866 13.855 13.433 1.00 25.08 A N +ATOM 563 CE1 HIS A 907 33.967 13.953 14.473 1.00 24.68 A C +ATOM 564 NE2 HIS A 907 34.599 14.596 15.491 1.00 24.21 A N +ATOM 565 N ASP A 908 36.505 11.216 13.095 1.00 23.45 A N +ATOM 566 CA ASP A 908 35.680 10.074 12.571 1.00 26.92 A C +ATOM 567 C ASP A 908 34.682 10.444 11.477 1.00 24.14 A C +ATOM 568 O ASP A 908 34.347 9.609 10.634 1.00 24.35 A O +ATOM 569 CB ASP A 908 34.838 9.436 13.684 1.00 31.60 A C +ATOM 570 CG ASP A 908 35.694 8.687 14.733 1.00 40.67 A C +ATOM 571 OD1 ASP A 908 36.749 8.144 14.410 1.00 37.17 A O +ATOM 572 OD2 ASP A 908 35.293 8.673 15.902 1.00 42.10 A O1- +ATOM 573 N ASN A 909 34.173 11.679 11.545 1.00 24.08 A N +ATOM 574 CA ASN A 909 33.157 12.160 10.556 1.00 24.82 A C +ATOM 575 C ASN A 909 33.684 13.182 9.589 1.00 22.98 A C +ATOM 576 O ASN A 909 32.933 14.006 9.133 1.00 20.37 A O +ATOM 577 CB ASN A 909 31.925 12.733 11.337 1.00 20.86 A C +ATOM 578 CG ASN A 909 31.473 11.748 12.431 1.00 26.58 A C +ATOM 579 ND2 ASN A 909 31.010 10.599 12.018 1.00 25.45 A N +ATOM 580 OD1 ASN A 909 31.594 12.019 13.622 1.00 26.32 A O +ATOM 581 N ILE A 910 35.001 13.155 9.311 1.00 20.86 A N +ATOM 582 CA ILE A 910 35.569 13.899 8.179 1.00 20.14 A C +ATOM 583 C ILE A 910 36.310 12.877 7.291 1.00 23.71 A C +ATOM 584 O ILE A 910 37.011 12.027 7.803 1.00 23.26 A O +ATOM 585 CB ILE A 910 36.519 15.005 8.713 1.00 21.79 A C +ATOM 586 CG1 ILE A 910 35.624 16.071 9.476 1.00 22.82 A C +ATOM 587 CG2 ILE A 910 37.393 15.625 7.573 1.00 19.94 A C +ATOM 588 CD1 ILE A 910 36.412 17.237 9.931 1.00 24.48 A C +ATOM 589 N VAL A 911 36.073 12.922 5.988 1.00 22.99 A N +ATOM 590 CA VAL A 911 36.729 11.979 5.070 1.00 23.15 A C +ATOM 591 C VAL A 911 38.300 12.056 5.250 1.00 21.53 A C +ATOM 592 O VAL A 911 38.886 13.169 5.454 1.00 21.03 A O +ATOM 593 CB VAL A 911 36.246 12.225 3.592 1.00 22.85 A C +ATOM 594 CG1 VAL A 911 36.742 13.561 3.005 1.00 22.45 A C +ATOM 595 CG2 VAL A 911 36.594 11.050 2.698 1.00 21.37 A C +ATOM 596 N LYS A 912 38.923 10.896 5.193 1.00 22.63 A N +ATOM 597 CA LYS A 912 40.363 10.714 5.434 1.00 23.43 A C +ATOM 598 C LYS A 912 41.212 11.052 4.215 1.00 26.53 A C +ATOM 599 O LYS A 912 41.039 10.488 3.118 1.00 24.51 A O +ATOM 600 CB LYS A 912 40.658 9.276 5.899 1.00 25.89 A C +ATOM 601 CG LYS A 912 40.061 8.927 7.247 1.00 29.56 A C +ATOM 602 CD LYS A 912 40.226 7.436 7.580 1.00 31.48 A C +ATOM 603 CE LYS A 912 40.114 7.328 9.094 1.00 33.89 A C +ATOM 604 NZ LYS A 912 39.811 5.908 9.347 1.00 45.99 A N1+ +ATOM 605 N TYR A 913 42.072 12.035 4.418 1.00 26.31 A N +ATOM 606 CA TYR A 913 43.173 12.358 3.530 1.00 25.04 A C +ATOM 607 C TYR A 913 44.133 11.159 3.470 1.00 25.11 A C +ATOM 608 O TYR A 913 44.504 10.602 4.532 1.00 23.59 A O +ATOM 609 CB TYR A 913 43.901 13.611 4.070 1.00 23.90 A C +ATOM 610 CG TYR A 913 45.269 13.864 3.412 1.00 24.60 A C +ATOM 611 CD1 TYR A 913 45.384 14.619 2.246 1.00 26.96 A C +ATOM 612 CD2 TYR A 913 46.436 13.394 4.024 1.00 28.83 A C +ATOM 613 CE1 TYR A 913 46.610 14.843 1.648 1.00 28.18 A C +ATOM 614 CE2 TYR A 913 47.678 13.608 3.442 1.00 32.17 A C +ATOM 615 CZ TYR A 913 47.761 14.308 2.261 1.00 30.43 A C +ATOM 616 OH TYR A 913 49.006 14.510 1.694 1.00 36.10 A O +ATOM 617 N LYS A 914 44.586 10.785 2.260 1.00 22.51 A N +ATOM 618 CA LYS A 914 45.629 9.757 2.127 1.00 23.38 A C +ATOM 619 C LYS A 914 46.926 10.310 1.580 1.00 25.76 A C +ATOM 620 O LYS A 914 47.983 9.854 1.951 1.00 26.48 A O +ATOM 621 CB LYS A 914 45.175 8.639 1.183 1.00 25.50 A C +ATOM 622 CG LYS A 914 44.057 7.804 1.743 1.00 31.64 A C +ATOM 623 CD LYS A 914 43.838 6.655 0.755 1.00 38.04 A C +ATOM 624 CE LYS A 914 43.275 5.487 1.509 1.00 40.86 A C +ATOM 625 NZ LYS A 914 44.374 4.645 2.021 1.00 42.73 A N1+ +ATOM 626 N GLY A 915 46.851 11.323 0.746 1.00 23.74 A N +ATOM 627 CA GLY A 915 48.058 11.820 0.107 1.00 28.37 A C +ATOM 628 C GLY A 915 47.831 12.702 -1.077 1.00 33.78 A C +ATOM 629 O GLY A 915 46.674 13.172 -1.346 1.00 29.58 A O +ATOM 630 N VAL A 916 48.924 12.946 -1.820 1.00 30.45 A N +ATOM 631 CA VAL A 916 48.815 13.768 -3.000 1.00 29.63 A C +ATOM 632 C VAL A 916 49.516 13.105 -4.191 1.00 33.88 A C +ATOM 633 O VAL A 916 50.358 12.211 -4.051 1.00 32.63 A O +ATOM 634 CB VAL A 916 49.320 15.186 -2.778 1.00 30.65 A C +ATOM 635 CG1 VAL A 916 48.464 15.892 -1.756 1.00 29.51 A C +ATOM 636 CG2 VAL A 916 50.744 15.151 -2.259 1.00 36.80 A C +ATOM 637 N CYS A 917 49.145 13.534 -5.370 1.00 30.69 A N +ATOM 638 CA CYS A 917 49.786 13.017 -6.573 1.00 35.97 A C +ATOM 639 C CYS A 917 50.277 14.249 -7.305 1.00 30.21 A C +ATOM 640 O CYS A 917 49.494 15.193 -7.554 1.00 36.97 A O +ATOM 641 CB CYS A 917 48.759 12.138 -7.350 1.00 38.48 A C +ATOM 642 SG CYS A 917 49.277 11.705 -8.996 1.00 54.02 A S +ATOM 643 N TYR A 918 51.585 14.349 -7.557 1.00 31.36 A N +ATOM 644 CA TYR A 918 52.148 15.471 -8.377 1.00 31.65 A C +ATOM 645 C TYR A 918 52.540 15.017 -9.799 1.00 33.41 A C +ATOM 646 O TYR A 918 53.047 13.918 -10.003 1.00 34.38 A O +ATOM 647 CB TYR A 918 53.436 16.036 -7.766 1.00 33.68 A C +ATOM 648 CG TYR A 918 53.280 16.584 -6.350 1.00 29.75 A C +ATOM 649 CD1 TYR A 918 53.393 15.727 -5.258 1.00 27.22 A C +ATOM 650 CD2 TYR A 918 53.051 17.931 -6.126 1.00 27.08 A C +ATOM 651 CE1 TYR A 918 53.313 16.193 -3.955 1.00 29.15 A C +ATOM 652 CE2 TYR A 918 52.925 18.410 -4.826 1.00 30.25 A C +ATOM 653 CZ TYR A 918 53.080 17.525 -3.750 1.00 27.63 A C +ATOM 654 OH TYR A 918 52.951 17.968 -2.441 1.00 34.29 A O +ATOM 655 N SER A 919 52.258 15.820 -10.801 1.00 43.13 A N +ATOM 656 CA SER A 919 52.539 15.328 -12.179 1.00 44.96 A C +ATOM 657 C SER A 919 53.750 16.116 -12.613 1.00 43.93 A C +ATOM 658 O SER A 919 53.875 17.271 -12.164 1.00 44.93 A O +ATOM 659 CB SER A 919 51.382 15.671 -13.101 1.00 49.89 A C +ATOM 660 OG SER A 919 51.476 17.051 -13.377 1.00 52.13 A O +ATOM 661 N ARG A 923 52.863 21.463 -12.719 1.00 50.10 A N +ATOM 662 CA ARG A 923 52.662 21.044 -11.320 1.00 54.49 A C +ATOM 663 C ARG A 923 51.174 20.918 -11.012 1.00 59.03 A C +ATOM 664 O ARG A 923 50.635 21.706 -10.212 1.00 64.83 A O +ATOM 665 CB ARG A 923 53.324 22.031 -10.329 1.00 46.73 A C +ATOM 666 CG ARG A 923 53.243 21.614 -8.848 1.00 41.32 A C +ATOM 667 CD ARG A 923 54.011 22.612 -8.007 1.00 40.44 A C +ATOM 668 NE ARG A 923 54.121 22.311 -6.572 1.00 38.05 A N +ATOM 669 CZ ARG A 923 53.280 22.733 -5.619 1.00 40.93 A C +ATOM 670 NH1 ARG A 923 52.178 23.420 -5.945 1.00 39.95 A N1+ +ATOM 671 NH2 ARG A 923 53.545 22.473 -4.340 1.00 38.33 A N +ATOM 672 N ASN A 924 50.510 19.951 -11.653 1.00 55.01 A N +ATOM 673 CA ASN A 924 49.092 19.682 -11.342 1.00 54.74 A C +ATOM 674 C ASN A 924 49.042 18.790 -10.109 1.00 49.06 A C +ATOM 675 O ASN A 924 50.007 18.096 -9.818 1.00 53.16 A O +ATOM 676 CB ASN A 924 48.357 19.008 -12.503 1.00 49.96 A C +ATOM 677 CG ASN A 924 46.834 19.174 -12.409 1.00 56.14 A C +ATOM 678 ND2 ASN A 924 46.100 18.150 -12.830 1.00 55.88 A N +ATOM 679 OD1 ASN A 924 46.328 20.213 -11.960 1.00 55.17 A O +ATOM 680 N LEU A 925 47.911 18.790 -9.412 1.00 46.03 A N +ATOM 681 CA LEU A 925 47.829 18.223 -8.067 1.00 40.56 A C +ATOM 682 C LEU A 925 46.588 17.380 -7.992 1.00 31.94 A C +ATOM 683 O LEU A 925 45.531 17.842 -8.396 1.00 32.46 A O +ATOM 684 CB LEU A 925 47.671 19.352 -7.044 1.00 45.03 A C +ATOM 685 CG LEU A 925 48.894 20.092 -6.564 1.00 56.44 A C +ATOM 686 CD1 LEU A 925 48.436 21.243 -5.677 1.00 45.31 A C +ATOM 687 CD2 LEU A 925 49.753 19.090 -5.808 1.00 53.10 A C +ATOM 688 N LYS A 926 46.705 16.146 -7.529 1.00 29.35 A N +ATOM 689 CA LYS A 926 45.521 15.329 -7.257 1.00 26.18 A C +ATOM 690 C LYS A 926 45.510 15.073 -5.791 1.00 26.52 A C +ATOM 691 O LYS A 926 46.566 14.788 -5.171 1.00 26.38 A O +ATOM 692 CB LYS A 926 45.601 14.059 -8.101 1.00 26.72 A C +ATOM 693 CG LYS A 926 45.334 14.480 -9.564 1.00 33.71 A C +ATOM 694 CD LYS A 926 45.617 13.400 -10.559 1.00 43.05 A C +ATOM 695 CE LYS A 926 45.478 14.014 -11.947 1.00 44.02 A C +ATOM 696 NZ LYS A 926 45.540 12.917 -12.941 1.00 57.78 A N1+ +ATOM 697 N LEU A 927 44.349 15.283 -5.194 1.00 22.87 A N +ATOM 698 CA LEU A 927 44.170 14.931 -3.789 1.00 22.69 A C +ATOM 699 C LEU A 927 43.655 13.497 -3.640 1.00 24.04 A C +ATOM 700 O LEU A 927 42.576 13.162 -4.170 1.00 23.63 A O +ATOM 701 CB LEU A 927 43.170 15.909 -3.167 1.00 22.37 A C +ATOM 702 CG LEU A 927 42.512 15.552 -1.834 1.00 27.32 A C +ATOM 703 CD1 LEU A 927 43.610 15.493 -0.759 1.00 26.62 A C +ATOM 704 CD2 LEU A 927 41.464 16.602 -1.486 1.00 22.68 A C +ATOM 705 N ILE A 928 44.395 12.660 -2.891 1.00 25.32 A N +ATOM 706 CA ILE A 928 44.061 11.245 -2.704 1.00 24.16 A C +ATOM 707 C ILE A 928 43.345 11.046 -1.366 1.00 25.10 A C +ATOM 708 O ILE A 928 43.849 11.490 -0.332 1.00 24.77 A O +ATOM 709 CB ILE A 928 45.295 10.306 -2.843 1.00 26.22 A C +ATOM 710 CG1 ILE A 928 46.164 10.696 -4.078 1.00 26.95 A C +ATOM 711 CG2 ILE A 928 44.896 8.813 -2.806 1.00 26.33 A C +ATOM 712 CD1 ILE A 928 45.401 10.748 -5.384 1.00 26.32 A C +ATOM 713 N MET A 929 42.179 10.394 -1.400 1.00 22.51 A N +ATOM 714 CA MET A 929 41.348 10.189 -0.159 1.00 22.29 A C +ATOM 715 C MET A 929 40.856 8.797 -0.040 1.00 22.69 A C +ATOM 716 O MET A 929 40.839 8.052 -1.043 1.00 22.75 A O +ATOM 717 CB MET A 929 40.163 11.161 -0.146 1.00 22.95 A C +ATOM 718 CG MET A 929 40.557 12.617 -0.236 1.00 23.56 A C +ATOM 719 SD MET A 929 39.157 13.756 -0.513 1.00 26.16 A S +ATOM 720 CE MET A 929 38.926 13.501 -2.330 1.00 22.30 A C +ATOM 721 N GLU A 930 40.399 8.380 1.147 1.00 22.19 A N +ATOM 722 CA GLU A 930 39.755 7.074 1.216 1.00 20.92 A C +ATOM 723 C GLU A 930 38.483 7.145 0.311 1.00 23.85 A C +ATOM 724 O GLU A 930 37.882 8.221 0.131 1.00 25.52 A O +ATOM 725 CB GLU A 930 39.362 6.716 2.672 1.00 22.24 A C +ATOM 726 CG GLU A 930 38.287 7.697 3.190 1.00 22.12 A C +ATOM 727 CD GLU A 930 37.859 7.459 4.647 1.00 23.69 A C +ATOM 728 OE1 GLU A 930 38.095 6.339 5.167 1.00 26.76 A O +ATOM 729 OE2 GLU A 930 37.353 8.432 5.299 1.00 26.40 A O1- +ATOM 730 N TYR A 931 38.108 6.000 -0.277 1.00 24.23 A N +ATOM 731 CA TYR A 931 36.889 5.922 -1.080 1.00 23.45 A C +ATOM 732 C TYR A 931 35.742 5.460 -0.145 1.00 24.29 A C +ATOM 733 O TYR A 931 35.861 4.449 0.518 1.00 24.59 A O +ATOM 734 CB TYR A 931 37.061 4.911 -2.207 1.00 24.53 A C +ATOM 735 CG TYR A 931 35.783 4.686 -2.951 1.00 27.45 A C +ATOM 736 CD1 TYR A 931 35.166 5.713 -3.675 1.00 24.25 A C +ATOM 737 CD2 TYR A 931 35.187 3.432 -2.922 1.00 27.45 A C +ATOM 738 CE1 TYR A 931 33.936 5.493 -4.326 1.00 26.30 A C +ATOM 739 CE2 TYR A 931 34.001 3.179 -3.574 1.00 28.03 A C +ATOM 740 CZ TYR A 931 33.380 4.172 -4.261 1.00 29.50 A C +ATOM 741 OH TYR A 931 32.184 3.842 -4.885 1.00 30.74 A O +ATOM 742 N LEU A 932 34.639 6.190 -0.121 1.00 24.74 A N +ATOM 743 CA LEU A 932 33.469 5.825 0.744 1.00 24.28 A C +ATOM 744 C LEU A 932 32.375 5.269 -0.141 1.00 22.16 A C +ATOM 745 O LEU A 932 31.893 5.930 -1.038 1.00 26.52 A O +ATOM 746 CB LEU A 932 32.987 7.012 1.616 1.00 25.10 A C +ATOM 747 CG LEU A 932 34.092 7.584 2.526 1.00 25.53 A C +ATOM 748 CD1 LEU A 932 33.565 8.777 3.353 1.00 24.89 A C +ATOM 749 CD2 LEU A 932 34.684 6.554 3.469 1.00 23.60 A C +ATOM 750 N PRO A 933 32.086 3.994 0.058 1.00 24.03 A N +ATOM 751 CA PRO A 933 31.423 3.278 -1.076 1.00 23.60 A C +ATOM 752 C PRO A 933 29.922 3.496 -1.212 1.00 27.52 A C +ATOM 753 O PRO A 933 29.400 3.132 -2.244 1.00 26.95 A O +ATOM 754 CB PRO A 933 31.706 1.802 -0.751 1.00 25.78 A C +ATOM 755 CG PRO A 933 31.988 1.762 0.740 1.00 27.99 A C +ATOM 756 CD PRO A 933 32.642 3.094 1.080 1.00 22.21 A C +ATOM 757 N TYR A 934 29.217 4.031 -0.196 1.00 26.15 A N +ATOM 758 CA TYR A 934 27.719 4.233 -0.302 1.00 29.22 A C +ATOM 759 C TYR A 934 27.338 5.579 -0.867 1.00 32.51 A C +ATOM 760 O TYR A 934 26.147 5.962 -0.868 1.00 30.25 A O +ATOM 761 CB TYR A 934 27.086 4.081 1.066 1.00 31.86 A C +ATOM 762 CG TYR A 934 27.024 2.651 1.494 1.00 35.16 A C +ATOM 763 CD1 TYR A 934 28.191 1.909 1.696 1.00 40.01 A C +ATOM 764 CD2 TYR A 934 25.809 2.002 1.655 1.00 44.25 A C +ATOM 765 CE1 TYR A 934 28.160 0.581 2.057 1.00 39.21 A C +ATOM 766 CE2 TYR A 934 25.776 0.656 2.050 1.00 51.95 A C +ATOM 767 CZ TYR A 934 26.968 -0.041 2.260 1.00 43.80 A C +ATOM 768 OH TYR A 934 26.979 -1.370 2.632 1.00 41.86 A O +ATOM 769 N GLY A 935 28.343 6.327 -1.349 1.00 29.17 A N +ATOM 770 CA GLY A 935 28.094 7.574 -2.081 1.00 25.61 A C +ATOM 771 C GLY A 935 27.701 8.754 -1.184 1.00 29.22 A C +ATOM 772 O GLY A 935 27.951 8.780 0.059 1.00 26.83 A O +ATOM 773 N SER A 936 27.101 9.753 -1.799 1.00 23.83 A N +ATOM 774 CA SER A 936 26.716 10.968 -1.039 1.00 28.44 A C +ATOM 775 C SER A 936 25.420 10.733 -0.272 1.00 29.03 A C +ATOM 776 O SER A 936 24.568 9.940 -0.694 1.00 26.28 A O +ATOM 777 CB SER A 936 26.526 12.159 -1.973 1.00 29.43 A C +ATOM 778 OG SER A 936 25.196 12.151 -2.509 1.00 33.51 A O +ATOM 779 N LEU A 937 25.293 11.385 0.870 1.00 27.08 A N +ATOM 780 CA LEU A 937 24.136 11.214 1.720 1.00 26.21 A C +ATOM 781 C LEU A 937 22.848 11.691 0.980 1.00 24.99 A C +ATOM 782 O LEU A 937 21.804 11.044 1.098 1.00 27.94 A O +ATOM 783 CB LEU A 937 24.317 11.973 3.064 1.00 22.72 A C +ATOM 784 CG LEU A 937 23.125 11.890 4.050 1.00 27.16 A C +ATOM 785 CD1 LEU A 937 22.753 10.448 4.380 1.00 22.51 A C +ATOM 786 CD2 LEU A 937 23.565 12.653 5.323 1.00 22.75 A C +ATOM 787 N ARG A 938 22.928 12.745 0.185 1.00 26.21 A N +ATOM 788 CA ARG A 938 21.758 13.144 -0.641 1.00 31.95 A C +ATOM 789 C ARG A 938 21.218 11.940 -1.527 1.00 35.60 A C +ATOM 790 O ARG A 938 20.011 11.624 -1.583 1.00 32.22 A O +ATOM 791 CB ARG A 938 22.120 14.365 -1.473 1.00 33.26 A C +ATOM 792 CG ARG A 938 20.948 14.936 -2.246 1.00 34.29 A C +ATOM 793 CD ARG A 938 21.235 16.242 -2.920 1.00 41.31 A C +ATOM 794 NE ARG A 938 22.025 16.053 -4.131 1.00 61.54 A N +ATOM 795 CZ ARG A 938 22.473 17.032 -4.941 1.00 67.72 A C +ATOM 796 NH1 ARG A 938 22.228 18.326 -4.701 1.00 71.48 A N1+ +ATOM 797 NH2 ARG A 938 23.190 16.711 -6.012 1.00 72.86 A N +ATOM 798 N ASP A 939 22.140 11.267 -2.199 1.00 32.83 A N +ATOM 799 CA ASP A 939 21.787 10.142 -3.076 1.00 33.73 A C +ATOM 800 C ASP A 939 21.290 8.949 -2.302 1.00 32.63 A C +ATOM 801 O ASP A 939 20.255 8.344 -2.673 1.00 35.54 A O +ATOM 802 CB ASP A 939 23.000 9.791 -3.928 1.00 35.12 A C +ATOM 803 CG ASP A 939 23.246 10.831 -4.987 1.00 38.78 A C +ATOM 804 OD1 ASP A 939 22.422 11.744 -5.166 1.00 41.31 A O +ATOM 805 OD2 ASP A 939 24.274 10.763 -5.658 1.00 42.80 A O1- +ATOM 806 N TYR A 940 21.999 8.633 -1.213 1.00 29.32 A N +ATOM 807 CA TYR A 940 21.710 7.530 -0.339 1.00 31.33 A C +ATOM 808 C TYR A 940 20.279 7.673 0.237 1.00 37.38 A C +ATOM 809 O TYR A 940 19.469 6.730 0.165 1.00 34.02 A O +ATOM 810 CB TYR A 940 22.739 7.494 0.794 1.00 30.75 A C +ATOM 811 CG TYR A 940 22.631 6.300 1.713 1.00 32.51 A C +ATOM 812 CD1 TYR A 940 23.039 5.057 1.295 1.00 32.92 A C +ATOM 813 CD2 TYR A 940 22.100 6.421 3.001 1.00 33.47 A C +ATOM 814 CE1 TYR A 940 22.953 3.940 2.131 1.00 36.09 A C +ATOM 815 CE2 TYR A 940 22.010 5.327 3.859 1.00 36.56 A C +ATOM 816 CZ TYR A 940 22.432 4.076 3.425 1.00 37.04 A C +ATOM 817 OH TYR A 940 22.374 2.956 4.250 1.00 41.43 A O +ATOM 818 N LEU A 941 19.949 8.862 0.754 1.00 32.08 A N +ATOM 819 CA LEU A 941 18.705 9.013 1.467 1.00 36.39 A C +ATOM 820 C LEU A 941 17.555 8.922 0.427 1.00 37.97 A C +ATOM 821 O LEU A 941 16.534 8.317 0.675 1.00 40.21 A O +ATOM 822 CB LEU A 941 18.701 10.343 2.230 1.00 38.10 A C +ATOM 823 CG LEU A 941 17.602 10.543 3.256 1.00 43.55 A C +ATOM 824 CD1 LEU A 941 17.419 9.309 4.126 1.00 45.76 A C +ATOM 825 CD2 LEU A 941 17.894 11.762 4.112 1.00 41.84 A C +ATOM 826 N GLN A 942 17.757 9.524 -0.733 1.00 42.13 A N +ATOM 827 CA GLN A 942 16.789 9.551 -1.794 1.00 48.97 A C +ATOM 828 C GLN A 942 16.501 8.106 -2.217 1.00 49.86 A C +ATOM 829 O GLN A 942 15.341 7.745 -2.435 1.00 53.25 A O +ATOM 830 CB GLN A 942 17.418 10.290 -2.924 1.00 49.11 A C +ATOM 831 CG GLN A 942 16.565 11.237 -3.699 1.00 60.66 A C +ATOM 832 CD GLN A 942 17.472 12.029 -4.581 1.00 69.54 A C +ATOM 833 NE2 GLN A 942 16.983 12.434 -5.738 1.00 80.05 A N +ATOM 834 OE1 GLN A 942 18.634 12.249 -4.232 1.00 70.32 A O +ATOM 835 N LYS A 943 17.521 7.259 -2.264 1.00 43.35 A N +ATOM 836 CA LYS A 943 17.347 5.852 -2.613 1.00 52.38 A C +ATOM 837 C LYS A 943 16.735 4.951 -1.562 1.00 50.95 A C +ATOM 838 O LYS A 943 16.081 4.010 -1.892 1.00 53.03 A O +ATOM 839 CB LYS A 943 18.641 5.200 -3.109 1.00 55.20 A C +ATOM 840 CG LYS A 943 19.423 6.081 -4.043 1.00 65.95 A C +ATOM 841 CD LYS A 943 20.434 5.361 -4.919 1.00 73.19 A C +ATOM 842 CE LYS A 943 21.097 4.206 -4.211 1.00 78.38 A C +ATOM 843 NZ LYS A 943 22.575 4.319 -4.323 1.00 90.43 A N1+ +ATOM 844 N HIS A 944 16.949 5.223 -0.306 1.00 46.15 A N +ATOM 845 CA HIS A 944 16.468 4.360 0.722 1.00 44.16 A C +ATOM 846 C HIS A 944 15.363 4.904 1.544 1.00 47.23 A C +ATOM 847 O HIS A 944 15.187 4.471 2.679 1.00 61.58 A O +ATOM 848 CB HIS A 944 17.600 3.967 1.605 1.00 41.82 A C +ATOM 849 CG HIS A 944 18.705 3.295 0.881 1.00 46.87 A C +ATOM 850 CD2 HIS A 944 20.053 3.465 0.945 1.00 49.02 A C +ATOM 851 ND1 HIS A 944 18.489 2.345 -0.008 1.00 47.56 A N +ATOM 852 CE1 HIS A 944 19.641 1.917 -0.482 1.00 57.42 A C +ATOM 853 NE2 HIS A 944 20.601 2.611 0.096 1.00 56.22 A N +ATOM 854 N LYS A 945 14.580 5.811 1.002 1.00 49.71 A N +ATOM 855 CA LYS A 945 14.111 6.975 1.679 1.00 52.68 A C +ATOM 856 C LYS A 945 13.505 6.731 3.018 1.00 61.07 A C +ATOM 857 O LYS A 945 14.096 7.078 3.995 1.00 65.85 A O +ATOM 858 CB LYS A 945 12.970 7.589 0.878 1.00 55.65 A C +ATOM 859 CG LYS A 945 13.352 8.301 -0.393 1.00 57.71 A C +ATOM 860 CD LYS A 945 12.231 8.236 -1.383 1.00 69.46 A C +ATOM 861 CE LYS A 945 11.245 7.164 -0.975 1.00 76.89 A C +ATOM 862 NZ LYS A 945 11.222 5.997 -1.905 1.00 84.32 A N1+ +ATOM 863 N GLU A 946 12.423 6.008 3.135 1.00 68.42 A N +ATOM 864 CA GLU A 946 11.818 6.035 4.437 1.00 69.74 A C +ATOM 865 C GLU A 946 12.212 4.853 5.220 1.00 69.00 A C +ATOM 866 O GLU A 946 11.868 4.764 6.380 1.00 56.22 A O +ATOM 867 CB GLU A 946 10.313 6.178 4.383 1.00 76.16 A C +ATOM 868 CG GLU A 946 9.841 7.535 4.822 1.00 75.20 A C +ATOM 869 CD GLU A 946 9.234 8.294 3.687 1.00 79.55 A C +ATOM 870 OE1 GLU A 946 9.483 7.902 2.535 1.00 82.06 A O +ATOM 871 OE2 GLU A 946 8.504 9.264 3.949 1.00 80.72 A O1- +ATOM 872 N ARG A 947 12.946 3.976 4.538 1.00 57.75 A N +ATOM 873 CA ARG A 947 13.521 2.747 5.056 1.00 49.66 A C +ATOM 874 C ARG A 947 14.617 3.100 6.069 1.00 45.04 A C +ATOM 875 O ARG A 947 15.058 2.316 6.867 1.00 37.90 A O +ATOM 876 CB ARG A 947 14.033 2.006 3.872 1.00 51.87 A C +ATOM 877 CG ARG A 947 13.439 2.618 2.621 1.00 62.66 A C +ATOM 878 CD ARG A 947 12.530 1.683 1.835 1.00 76.04 A C +ATOM 879 NE ARG A 947 11.110 1.785 2.189 1.00 90.50 A N +ATOM 880 CZ ARG A 947 10.208 0.801 2.035 1.00 98.58 A C +ATOM 881 NH1 ARG A 947 10.552 -0.387 1.534 1.00 93.49 A N1+ +ATOM 882 NH2 ARG A 947 8.946 1.001 2.377 1.00 87.89 A N +ATOM 883 N ILE A 948 15.029 4.341 5.991 1.00 46.50 A N +ATOM 884 CA ILE A 948 15.855 4.956 6.980 1.00 39.05 A C +ATOM 885 C ILE A 948 14.908 5.643 7.934 1.00 36.05 A C +ATOM 886 O ILE A 948 14.191 6.496 7.524 1.00 38.52 A O +ATOM 887 CB ILE A 948 16.689 6.027 6.296 1.00 38.48 A C +ATOM 888 CG1 ILE A 948 17.733 5.372 5.403 1.00 38.53 A C +ATOM 889 CG2 ILE A 948 17.277 6.977 7.312 1.00 34.58 A C +ATOM 890 CD1 ILE A 948 18.320 6.282 4.378 1.00 46.17 A C +ATOM 891 N ASP A 949 14.906 5.276 9.198 1.00 31.22 A N +ATOM 892 CA ASP A 949 13.952 5.871 10.119 1.00 38.98 A C +ATOM 893 C ASP A 949 14.477 7.046 10.896 1.00 36.08 A C +ATOM 894 O ASP A 949 15.586 7.430 10.708 1.00 33.23 A O +ATOM 895 CB ASP A 949 13.335 4.839 11.043 1.00 44.82 A C +ATOM 896 CG ASP A 949 14.333 4.174 11.909 1.00 51.53 A C +ATOM 897 OD1 ASP A 949 15.329 4.799 12.228 1.00 51.52 A O +ATOM 898 OD2 ASP A 949 14.104 3.029 12.294 1.00 54.65 A O1- +ATOM 899 N HIS A 950 13.652 7.630 11.751 1.00 37.03 A N +ATOM 900 CA HIS A 950 14.054 8.858 12.462 1.00 35.63 A C +ATOM 901 C HIS A 950 15.261 8.663 13.302 1.00 35.39 A C +ATOM 902 O HIS A 950 16.105 9.559 13.340 1.00 29.50 A O +ATOM 903 CB HIS A 950 12.890 9.402 13.298 1.00 37.16 A C +ATOM 904 CG HIS A 950 11.825 10.046 12.453 1.00 37.37 A C +ATOM 905 CD2 HIS A 950 10.742 10.854 12.788 1.00 40.15 A C +ATOM 906 ND1 HIS A 950 11.817 9.931 11.116 1.00 40.67 A N +ATOM 907 CE1 HIS A 950 10.784 10.646 10.600 1.00 41.24 A C +ATOM 908 NE2 HIS A 950 10.125 11.207 11.629 1.00 44.37 A N +ATOM 909 N ILE A 951 15.359 7.512 13.981 1.00 34.73 A N +ATOM 910 CA ILE A 951 16.540 7.178 14.828 1.00 39.61 A C +ATOM 911 C ILE A 951 17.874 7.180 14.015 1.00 36.32 A C +ATOM 912 O ILE A 951 18.915 7.636 14.475 1.00 34.54 A O +ATOM 913 CB ILE A 951 16.338 5.809 15.515 1.00 40.87 A C +ATOM 914 CG1 ILE A 951 15.474 5.951 16.776 1.00 51.55 A C +ATOM 915 CG2 ILE A 951 17.652 5.201 15.954 1.00 39.99 A C +ATOM 916 CD1 ILE A 951 14.766 4.654 17.175 1.00 47.77 A C +ATOM 917 N LYS A 952 17.814 6.631 12.808 1.00 35.65 A N +ATOM 918 CA LYS A 952 18.941 6.596 11.911 1.00 32.61 A C +ATOM 919 C LYS A 952 19.255 8.016 11.405 1.00 31.24 A C +ATOM 920 O LYS A 952 20.426 8.462 11.425 1.00 30.49 A O +ATOM 921 CB LYS A 952 18.624 5.659 10.766 1.00 36.36 A C +ATOM 922 CG LYS A 952 19.746 5.568 9.746 1.00 38.97 A C +ATOM 923 CD LYS A 952 21.013 5.102 10.428 1.00 41.03 A C +ATOM 924 CE LYS A 952 20.965 3.656 10.822 1.00 40.51 A C +ATOM 925 NZ LYS A 952 22.323 3.324 11.335 1.00 40.66 A N1+ +ATOM 926 N LEU A 953 18.233 8.751 10.973 1.00 27.36 A N +ATOM 927 CA LEU A 953 18.494 10.157 10.527 1.00 25.18 A C +ATOM 928 C LEU A 953 19.221 10.943 11.627 1.00 24.90 A C +ATOM 929 O LEU A 953 20.055 11.817 11.341 1.00 25.56 A O +ATOM 930 CB LEU A 953 17.177 10.868 10.190 1.00 27.51 A C +ATOM 931 CG LEU A 953 16.498 10.400 8.897 1.00 28.16 A C +ATOM 932 CD1 LEU A 953 15.235 11.245 8.748 1.00 31.49 A C +ATOM 933 CD2 LEU A 953 17.468 10.582 7.721 1.00 25.63 A C +ATOM 934 N LEU A 954 18.873 10.698 12.873 1.00 22.60 A N +ATOM 935 CA LEU A 954 19.506 11.456 13.959 1.00 24.89 A C +ATOM 936 C LEU A 954 20.922 10.931 14.300 1.00 24.81 A C +ATOM 937 O LEU A 954 21.736 11.648 14.877 1.00 26.84 A O +ATOM 938 CB LEU A 954 18.634 11.454 15.211 1.00 27.84 A C +ATOM 939 CG LEU A 954 17.246 12.101 15.129 1.00 29.71 A C +ATOM 940 CD1 LEU A 954 16.582 11.982 16.482 1.00 32.64 A C +ATOM 941 CD2 LEU A 954 17.363 13.582 14.777 1.00 33.78 A C +ATOM 942 N GLN A 955 21.170 9.654 14.092 1.00 27.84 A N +ATOM 943 CA GLN A 955 22.571 9.220 14.118 1.00 28.76 A C +ATOM 944 C GLN A 955 23.409 10.058 13.136 1.00 26.18 A C +ATOM 945 O GLN A 955 24.488 10.551 13.484 1.00 28.08 A O +ATOM 946 CB GLN A 955 22.651 7.737 13.757 1.00 29.72 A C +ATOM 947 CG GLN A 955 24.013 7.132 14.078 1.00 31.74 A C +ATOM 948 CD GLN A 955 24.092 5.651 13.719 1.00 37.70 A C +ATOM 949 NE2 GLN A 955 24.918 4.950 14.425 1.00 33.23 A N +ATOM 950 OE1 GLN A 955 23.449 5.170 12.804 1.00 40.34 A O +ATOM 951 N TYR A 956 22.883 10.226 11.904 1.00 24.56 A N +ATOM 952 CA TYR A 956 23.592 10.922 10.866 1.00 25.95 A C +ATOM 953 C TYR A 956 23.744 12.349 11.303 1.00 24.22 A C +ATOM 954 O TYR A 956 24.831 12.937 11.095 1.00 23.30 A O +ATOM 955 CB TYR A 956 22.851 10.876 9.543 1.00 27.59 A C +ATOM 956 CG TYR A 956 22.801 9.455 8.998 1.00 28.17 A C +ATOM 957 CD1 TYR A 956 23.693 8.483 9.470 1.00 31.91 A C +ATOM 958 CD2 TYR A 956 21.826 9.091 8.061 1.00 33.59 A C +ATOM 959 CE1 TYR A 956 23.666 7.169 9.011 1.00 36.12 A C +ATOM 960 CE2 TYR A 956 21.774 7.783 7.575 1.00 37.15 A C +ATOM 961 CZ TYR A 956 22.694 6.811 8.056 1.00 35.95 A C +ATOM 962 OH TYR A 956 22.648 5.461 7.617 1.00 37.99 A O +ATOM 963 N THR A 957 22.661 12.911 11.850 1.00 20.77 A N +ATOM 964 CA THR A 957 22.631 14.375 12.206 1.00 20.22 A C +ATOM 965 C THR A 957 23.725 14.629 13.276 1.00 21.61 A C +ATOM 966 O THR A 957 24.474 15.656 13.236 1.00 22.30 A O +ATOM 967 CB THR A 957 21.247 14.680 12.870 1.00 22.82 A C +ATOM 968 CG2 THR A 957 21.236 16.045 13.409 1.00 19.77 A C +ATOM 969 OG1 THR A 957 20.190 14.498 11.878 1.00 23.21 A O +ATOM 970 N SER A 958 23.752 13.723 14.273 1.00 22.55 A N +ATOM 971 CA SER A 958 24.754 13.818 15.372 1.00 23.53 A C +ATOM 972 C SER A 958 26.192 13.769 14.825 1.00 24.19 A C +ATOM 973 O SER A 958 27.052 14.508 15.229 1.00 25.32 A O +ATOM 974 CB SER A 958 24.556 12.630 16.266 1.00 23.47 A C +ATOM 975 OG SER A 958 25.551 12.623 17.282 1.00 24.46 A O +ATOM 976 N GLN A 959 26.426 12.831 13.918 1.00 26.26 A N +ATOM 977 CA GLN A 959 27.758 12.674 13.284 1.00 25.65 A C +ATOM 978 C GLN A 959 28.177 13.910 12.486 1.00 25.32 A C +ATOM 979 O GLN A 959 29.334 14.386 12.550 1.00 22.83 A O +ATOM 980 CB GLN A 959 27.745 11.410 12.427 1.00 24.38 A C +ATOM 981 CG GLN A 959 27.735 10.088 13.235 1.00 24.38 A C +ATOM 982 CD GLN A 959 27.487 8.859 12.396 1.00 26.12 A C +ATOM 983 NE2 GLN A 959 27.338 7.715 13.070 1.00 26.60 A N +ATOM 984 OE1 GLN A 959 27.331 8.927 11.157 1.00 30.86 A O +ATOM 985 N ILE A 960 27.233 14.459 11.748 1.00 23.85 A N +ATOM 986 CA ILE A 960 27.444 15.697 10.994 1.00 22.49 A C +ATOM 987 C ILE A 960 27.768 16.841 11.934 1.00 23.78 A C +ATOM 988 O ILE A 960 28.672 17.619 11.712 1.00 20.50 A O +ATOM 989 CB ILE A 960 26.224 16.067 10.122 1.00 22.91 A C +ATOM 990 CG1 ILE A 960 26.075 15.122 8.921 1.00 23.05 A C +ATOM 991 CG2 ILE A 960 26.409 17.454 9.593 1.00 24.82 A C +ATOM 992 CD1 ILE A 960 24.649 15.023 8.316 1.00 22.56 A C +ATOM 993 N CYS A 961 26.954 16.978 12.972 1.00 23.51 A N +ATOM 994 CA CYS A 961 27.154 17.987 13.937 1.00 20.14 A C +ATOM 995 C CYS A 961 28.584 17.933 14.623 1.00 22.00 A C +ATOM 996 O CYS A 961 29.231 18.970 14.896 1.00 24.35 A O +ATOM 997 CB CYS A 961 26.036 17.706 14.963 1.00 31.19 A C +ATOM 998 SG CYS A 961 25.919 19.178 15.863 1.00 45.44 A S +ATOM 999 N LYS A 962 29.046 16.720 14.868 1.00 21.57 A N +ATOM 1000 CA LYS A 962 30.328 16.481 15.522 1.00 25.35 A C +ATOM 1001 C LYS A 962 31.514 16.765 14.598 1.00 23.14 A C +ATOM 1002 O LYS A 962 32.517 17.347 15.039 1.00 22.45 A O +ATOM 1003 CB LYS A 962 30.338 15.041 15.972 1.00 22.85 A C +ATOM 1004 CG LYS A 962 29.595 14.921 17.304 1.00 22.10 A C +ATOM 1005 CD LYS A 962 29.378 13.457 17.691 1.00 22.34 A C +ATOM 1006 CE LYS A 962 28.383 13.412 18.887 1.00 24.55 A C +ATOM 1007 NZ LYS A 962 28.195 12.018 19.405 1.00 29.36 A N1+ +ATOM 1008 N GLY A 963 31.406 16.393 13.324 1.00 21.35 A N +ATOM 1009 CA GLY A 963 32.450 16.852 12.313 1.00 21.56 A C +ATOM 1010 C GLY A 963 32.510 18.344 12.176 1.00 21.68 A C +ATOM 1011 O GLY A 963 33.595 18.966 12.089 1.00 24.82 A O +ATOM 1012 N MET A 964 31.346 18.982 12.214 1.00 19.21 A N +ATOM 1013 CA MET A 964 31.343 20.465 12.148 1.00 16.94 A C +ATOM 1014 C MET A 964 31.950 21.083 13.386 1.00 20.58 A C +ATOM 1015 O MET A 964 32.612 22.176 13.362 1.00 20.95 A O +ATOM 1016 CB MET A 964 29.915 20.989 11.985 1.00 18.89 A C +ATOM 1017 CG MET A 964 29.343 20.745 10.555 1.00 17.13 A C +ATOM 1018 SD MET A 964 30.440 21.419 9.260 1.00 22.98 A S +ATOM 1019 CE MET A 964 30.354 23.164 9.563 1.00 19.72 A C +ATOM 1020 N GLU A 965 31.608 20.510 14.523 1.00 20.78 A N +ATOM 1021 CA GLU A 965 32.094 21.116 15.771 1.00 23.31 A C +ATOM 1022 C GLU A 965 33.612 21.023 15.804 1.00 22.23 A C +ATOM 1023 O GLU A 965 34.310 21.977 16.132 1.00 25.31 A O +ATOM 1024 CB GLU A 965 31.581 20.335 16.955 1.00 24.07 A C +ATOM 1025 CG GLU A 965 31.695 21.134 18.241 1.00 26.70 A C +ATOM 1026 CD GLU A 965 32.887 20.695 19.076 1.00 32.40 A C +ATOM 1027 OE1 GLU A 965 33.619 19.748 18.688 1.00 37.62 A O +ATOM 1028 OE2 GLU A 965 33.113 21.336 20.115 1.00 34.35 A O1- +ATOM 1029 N TYR A 966 34.101 19.875 15.422 1.00 22.61 A N +ATOM 1030 CA TYR A 966 35.562 19.695 15.294 1.00 24.74 A C +ATOM 1031 C TYR A 966 36.176 20.672 14.303 1.00 23.70 A C +ATOM 1032 O TYR A 966 37.144 21.367 14.581 1.00 23.46 A O +ATOM 1033 CB TYR A 966 35.844 18.250 14.883 1.00 23.24 A C +ATOM 1034 CG TYR A 966 37.339 17.996 14.555 1.00 25.30 A C +ATOM 1035 CD1 TYR A 966 38.286 17.865 15.571 1.00 28.79 A C +ATOM 1036 CD2 TYR A 966 37.782 17.872 13.235 1.00 24.68 A C +ATOM 1037 CE1 TYR A 966 39.650 17.630 15.270 1.00 30.59 A C +ATOM 1038 CE2 TYR A 966 39.123 17.667 12.929 1.00 24.86 A C +ATOM 1039 CZ TYR A 966 40.053 17.529 13.949 1.00 29.42 A C +ATOM 1040 OH TYR A 966 41.405 17.308 13.624 1.00 28.13 A O +ATOM 1041 N LEU A 967 35.573 20.784 13.119 1.00 25.85 A N +ATOM 1042 CA LEU A 967 36.003 21.725 12.102 1.00 25.16 A C +ATOM 1043 C LEU A 967 36.113 23.113 12.693 1.00 28.58 A C +ATOM 1044 O LEU A 967 37.085 23.859 12.456 1.00 24.90 A O +ATOM 1045 CB LEU A 967 34.941 21.811 10.954 1.00 26.76 A C +ATOM 1046 CG LEU A 967 35.405 22.497 9.679 1.00 32.32 A C +ATOM 1047 CD1 LEU A 967 36.550 21.721 9.020 1.00 24.60 A C +ATOM 1048 CD2 LEU A 967 34.252 22.667 8.667 1.00 31.44 A C +ATOM 1049 N GLY A 968 35.112 23.494 13.474 1.00 24.73 A N +ATOM 1050 CA GLY A 968 35.156 24.862 13.994 1.00 22.77 A C +ATOM 1051 C GLY A 968 36.274 25.049 15.031 1.00 26.33 A C +ATOM 1052 O GLY A 968 36.762 26.172 15.208 1.00 25.11 A O +ATOM 1053 N THR A 969 36.726 23.987 15.679 1.00 28.81 A N +ATOM 1054 CA THR A 969 37.846 24.179 16.592 1.00 30.14 A C +ATOM 1055 C THR A 969 39.136 24.524 15.825 1.00 32.60 A C +ATOM 1056 O THR A 969 40.054 25.009 16.438 1.00 30.96 A O +ATOM 1057 CB THR A 969 38.108 22.976 17.525 1.00 32.20 A C +ATOM 1058 CG2 THR A 969 36.880 22.608 18.377 1.00 30.06 A C +ATOM 1059 OG1 THR A 969 38.580 21.874 16.743 1.00 34.36 A O +ATOM 1060 N LYS A 970 39.227 24.257 14.513 1.00 28.73 A N +ATOM 1061 CA LYS A 970 40.396 24.683 13.764 1.00 30.68 A C +ATOM 1062 C LYS A 970 40.174 26.005 13.119 1.00 28.81 A C +ATOM 1063 O LYS A 970 41.002 26.436 12.312 1.00 27.36 A O +ATOM 1064 CB LYS A 970 40.701 23.697 12.682 1.00 33.49 A C +ATOM 1065 CG LYS A 970 40.692 22.284 13.185 1.00 38.55 A C +ATOM 1066 CD LYS A 970 42.092 21.751 13.179 1.00 43.38 A C +ATOM 1067 CE LYS A 970 42.099 20.475 14.009 1.00 40.48 A C +ATOM 1068 NZ LYS A 970 43.447 20.325 14.598 1.00 44.85 A N1+ +ATOM 1069 N ARG A 971 39.030 26.642 13.392 1.00 27.28 A N +ATOM 1070 CA ARG A 971 38.751 27.979 12.843 1.00 26.93 A C +ATOM 1071 C ARG A 971 38.561 27.939 11.305 1.00 25.67 A C +ATOM 1072 O ARG A 971 38.875 28.890 10.560 1.00 24.84 A O +ATOM 1073 CB ARG A 971 39.821 29.001 13.304 1.00 32.48 A C +ATOM 1074 CG ARG A 971 39.803 29.181 14.843 1.00 34.95 A C +ATOM 1075 CD ARG A 971 40.723 30.288 15.372 1.00 36.09 A C +ATOM 1076 NE ARG A 971 40.582 31.615 14.739 1.00 36.41 A N +ATOM 1077 CZ ARG A 971 39.584 32.471 14.962 1.00 35.97 A C +ATOM 1078 NH1 ARG A 971 38.609 32.180 15.808 1.00 42.10 A N1+ +ATOM 1079 NH2 ARG A 971 39.555 33.629 14.339 1.00 35.57 A N +ATOM 1080 N TYR A 972 37.988 26.836 10.855 1.00 22.44 A N +ATOM 1081 CA TYR A 972 37.610 26.718 9.479 1.00 22.82 A C +ATOM 1082 C TYR A 972 36.100 26.910 9.338 1.00 21.10 A C +ATOM 1083 O TYR A 972 35.330 26.412 10.169 1.00 22.95 A O +ATOM 1084 CB TYR A 972 37.905 25.268 9.068 1.00 22.88 A C +ATOM 1085 CG TYR A 972 39.368 24.905 9.078 1.00 25.41 A C +ATOM 1086 CD1 TYR A 972 40.382 25.898 9.068 1.00 29.12 A C +ATOM 1087 CD2 TYR A 972 39.741 23.551 9.090 1.00 26.56 A C +ATOM 1088 CE1 TYR A 972 41.750 25.513 9.050 1.00 34.23 A C +ATOM 1089 CE2 TYR A 972 41.088 23.166 9.052 1.00 29.35 A C +ATOM 1090 CZ TYR A 972 42.065 24.131 9.034 1.00 32.20 A C +ATOM 1091 OH TYR A 972 43.375 23.680 9.048 1.00 31.22 A O +ATOM 1092 N ILE A 973 35.693 27.561 8.243 1.00 24.06 A N +ATOM 1093 CA ILE A 973 34.267 27.788 7.951 1.00 22.20 A C +ATOM 1094 C ILE A 973 33.990 27.091 6.620 1.00 21.98 A C +ATOM 1095 O ILE A 973 34.581 27.482 5.543 1.00 20.62 A O +ATOM 1096 CB ILE A 973 33.929 29.271 7.758 1.00 22.52 A C +ATOM 1097 CG1 ILE A 973 34.541 30.214 8.851 1.00 20.88 A C +ATOM 1098 CG2 ILE A 973 32.411 29.467 7.649 1.00 19.32 A C +ATOM 1099 CD1 ILE A 973 34.149 29.816 10.297 1.00 23.17 A C +ATOM 1100 N HIS A 974 33.150 26.075 6.691 1.00 22.95 A N +ATOM 1101 CA HIS A 974 32.864 25.223 5.572 1.00 24.79 A C +ATOM 1102 C HIS A 974 32.195 25.868 4.401 1.00 25.20 A C +ATOM 1103 O HIS A 974 32.647 25.734 3.288 1.00 24.93 A O +ATOM 1104 CB HIS A 974 32.022 24.052 6.036 1.00 24.98 A C +ATOM 1105 CG HIS A 974 31.925 22.934 5.035 1.00 25.11 A C +ATOM 1106 CD2 HIS A 974 32.600 21.750 4.946 1.00 22.15 A C +ATOM 1107 ND1 HIS A 974 31.088 22.956 4.018 1.00 25.99 A N +ATOM 1108 CE1 HIS A 974 31.248 21.865 3.300 1.00 26.33 A C +ATOM 1109 NE2 HIS A 974 32.154 21.120 3.884 1.00 23.53 A N +ATOM 1110 N ARG A 975 31.131 26.581 4.676 1.00 23.77 A N +ATOM 1111 CA ARG A 975 30.378 27.385 3.762 1.00 24.65 A C +ATOM 1112 C ARG A 975 29.458 26.609 2.837 1.00 25.45 A C +ATOM 1113 O ARG A 975 28.586 27.190 2.316 1.00 28.64 A O +ATOM 1114 CB ARG A 975 31.248 28.318 2.942 1.00 24.54 A C +ATOM 1115 CG ARG A 975 32.031 29.313 3.754 1.00 29.61 A C +ATOM 1116 CD ARG A 975 32.966 30.096 2.897 1.00 33.74 A C +ATOM 1117 NE ARG A 975 32.268 30.796 1.871 1.00 33.51 A N +ATOM 1118 CZ ARG A 975 32.504 30.684 0.586 1.00 32.81 A C +ATOM 1119 NH1 ARG A 975 33.423 29.896 0.139 1.00 28.38 A N1+ +ATOM 1120 NH2 ARG A 975 31.799 31.396 -0.242 1.00 28.08 A N +ATOM 1121 N ASP A 976 29.634 25.301 2.713 1.00 23.33 A N +ATOM 1122 CA ASP A 976 28.851 24.485 1.726 1.00 21.44 A C +ATOM 1123 C ASP A 976 28.260 23.262 2.438 1.00 22.58 A C +ATOM 1124 O ASP A 976 28.269 22.133 1.898 1.00 22.95 A O +ATOM 1125 CB ASP A 976 29.868 24.120 0.551 1.00 21.59 A C +ATOM 1126 CG ASP A 976 29.227 23.667 -0.736 1.00 26.99 A C +ATOM 1127 OD1 ASP A 976 28.017 23.920 -0.985 1.00 26.75 A O +ATOM 1128 OD2 ASP A 976 29.997 23.016 -1.542 1.00 29.53 A O1- +ATOM 1129 N LEU A 977 27.701 23.442 3.667 1.00 19.54 A N +ATOM 1130 CA LEU A 977 27.232 22.285 4.400 1.00 23.34 A C +ATOM 1131 C LEU A 977 25.821 21.936 3.842 1.00 24.61 A C +ATOM 1132 O LEU A 977 24.899 22.727 4.024 1.00 25.44 A O +ATOM 1133 CB LEU A 977 27.057 22.627 5.895 1.00 24.20 A C +ATOM 1134 CG LEU A 977 27.207 21.555 6.987 1.00 33.63 A C +ATOM 1135 CD1 LEU A 977 26.457 21.748 8.301 1.00 27.93 A C +ATOM 1136 CD2 LEU A 977 27.144 20.123 6.511 1.00 30.08 A C +ATOM 1137 N ALA A 978 25.683 20.784 3.226 1.00 21.91 A N +ATOM 1138 CA ALA A 978 24.453 20.365 2.456 1.00 23.71 A C +ATOM 1139 C ALA A 978 24.629 18.865 2.326 1.00 24.51 A C +ATOM 1140 O ALA A 978 25.782 18.337 2.329 1.00 21.79 A O +ATOM 1141 CB ALA A 978 24.366 21.039 1.077 1.00 23.24 A C +ATOM 1142 N THR A 979 23.521 18.127 2.238 1.00 22.09 A N +ATOM 1143 CA THR A 979 23.663 16.694 2.273 1.00 21.29 A C +ATOM 1144 C THR A 979 24.428 16.234 0.995 1.00 20.57 A C +ATOM 1145 O THR A 979 24.945 15.104 0.956 1.00 22.27 A O +ATOM 1146 CB THR A 979 22.321 15.935 2.339 1.00 23.95 A C +ATOM 1147 CG2 THR A 979 21.544 16.229 3.726 1.00 21.22 A C +ATOM 1148 OG1 THR A 979 21.552 16.254 1.156 1.00 23.91 A O +ATOM 1149 N ARG A 980 24.483 17.047 -0.045 1.00 23.48 A N +ATOM 1150 CA ARG A 980 25.240 16.579 -1.240 1.00 26.40 A C +ATOM 1151 C ARG A 980 26.763 16.534 -0.896 1.00 28.61 A C +ATOM 1152 O ARG A 980 27.520 15.815 -1.571 1.00 29.64 A O +ATOM 1153 CB ARG A 980 25.032 17.484 -2.448 1.00 29.06 A C +ATOM 1154 CG ARG A 980 25.388 18.916 -2.217 1.00 29.73 A C +ATOM 1155 CD ARG A 980 25.324 19.709 -3.510 1.00 39.11 A C +ATOM 1156 NE ARG A 980 25.415 21.142 -3.175 1.00 47.32 A N +ATOM 1157 CZ ARG A 980 26.546 21.843 -3.050 1.00 55.03 A C +ATOM 1158 NH1 ARG A 980 27.728 21.269 -3.260 1.00 66.98 A N1+ +ATOM 1159 NH2 ARG A 980 26.501 23.129 -2.724 1.00 63.20 A N +ATOM 1160 N ASN A 981 27.205 17.310 0.110 1.00 26.11 A N +ATOM 1161 CA ASN A 981 28.644 17.235 0.521 1.00 24.47 A C +ATOM 1162 C ASN A 981 28.963 16.323 1.680 1.00 23.69 A C +ATOM 1163 O ASN A 981 30.128 16.301 2.214 1.00 23.99 A O +ATOM 1164 CB ASN A 981 29.118 18.643 0.789 1.00 24.72 A C +ATOM 1165 CG ASN A 981 29.138 19.432 -0.464 1.00 27.77 A C +ATOM 1166 ND2 ASN A 981 28.735 20.703 -0.405 1.00 25.20 A N +ATOM 1167 OD1 ASN A 981 29.514 18.890 -1.514 1.00 27.06 A O +ATOM 1168 N ILE A 982 27.982 15.511 2.086 1.00 23.49 A N +ATOM 1169 CA ILE A 982 28.181 14.547 3.150 1.00 22.95 A C +ATOM 1170 C ILE A 982 28.218 13.174 2.433 1.00 24.87 A C +ATOM 1171 O ILE A 982 27.497 12.969 1.463 1.00 25.35 A O +ATOM 1172 CB ILE A 982 27.025 14.583 4.220 1.00 23.32 A C +ATOM 1173 CG1 ILE A 982 26.874 15.985 4.876 1.00 24.17 A C +ATOM 1174 CG2 ILE A 982 27.248 13.519 5.275 1.00 21.69 A C +ATOM 1175 CD1 ILE A 982 28.082 16.494 5.624 1.00 25.88 A C +ATOM 1176 N LEU A 983 29.037 12.236 2.928 1.00 24.15 A N +ATOM 1177 CA LEU A 983 29.245 10.932 2.255 1.00 24.27 A C +ATOM 1178 C LEU A 983 28.965 9.855 3.230 1.00 25.13 A C +ATOM 1179 O LEU A 983 29.123 10.039 4.468 1.00 23.12 A O +ATOM 1180 CB LEU A 983 30.732 10.770 1.790 1.00 23.77 A C +ATOM 1181 CG LEU A 983 31.269 11.812 0.836 1.00 23.79 A C +ATOM 1182 CD1 LEU A 983 32.807 11.616 0.755 1.00 25.80 A C +ATOM 1183 CD2 LEU A 983 30.563 11.727 -0.524 1.00 24.57 A C +ATOM 1184 N VAL A 984 28.592 8.699 2.676 1.00 22.39 A N +ATOM 1185 CA VAL A 984 28.210 7.583 3.524 1.00 25.22 A C +ATOM 1186 C VAL A 984 29.263 6.511 3.440 1.00 27.36 A C +ATOM 1187 O VAL A 984 29.520 5.988 2.371 1.00 27.47 A O +ATOM 1188 CB VAL A 984 26.828 6.999 3.110 1.00 24.09 A C +ATOM 1189 CG1 VAL A 984 26.508 5.907 4.067 1.00 23.19 A C +ATOM 1190 CG2 VAL A 984 25.757 8.150 3.032 1.00 21.45 A C +ATOM 1191 N GLU A 985 29.882 6.226 4.570 1.00 26.39 A N +ATOM 1192 CA GLU A 985 30.835 5.126 4.636 1.00 28.99 A C +ATOM 1193 C GLU A 985 30.139 3.778 4.696 1.00 31.54 A C +ATOM 1194 O GLU A 985 30.509 2.848 3.973 1.00 28.86 A O +ATOM 1195 CB GLU A 985 31.766 5.261 5.845 1.00 25.79 A C +ATOM 1196 CG GLU A 985 32.758 4.079 5.933 1.00 31.59 A C +ATOM 1197 CD GLU A 985 33.837 4.302 6.976 1.00 35.34 A C +ATOM 1198 OE1 GLU A 985 33.686 5.208 7.810 1.00 33.35 A O +ATOM 1199 OE2 GLU A 985 34.873 3.613 6.919 1.00 33.77 A O1- +ATOM 1200 N ASN A 986 29.149 3.680 5.576 1.00 30.93 A N +ATOM 1201 CA ASN A 986 28.368 2.442 5.749 1.00 35.46 A C +ATOM 1202 C ASN A 986 27.036 2.878 6.437 1.00 39.95 A C +ATOM 1203 O ASN A 986 26.887 4.071 6.748 1.00 35.32 A O +ATOM 1204 CB ASN A 986 29.148 1.402 6.565 1.00 31.51 A C +ATOM 1205 CG ASN A 986 29.564 1.904 7.944 1.00 39.05 A C +ATOM 1206 ND2 ASN A 986 30.855 1.786 8.258 1.00 33.24 A N +ATOM 1207 OD1 ASN A 986 28.750 2.380 8.719 1.00 35.69 A O +ATOM 1208 N GLU A 987 26.101 1.942 6.678 1.00 41.92 A N +ATOM 1209 CA GLU A 987 24.820 2.256 7.377 1.00 44.17 A C +ATOM 1210 C GLU A 987 24.962 3.021 8.698 1.00 41.11 A C +ATOM 1211 O GLU A 987 24.033 3.671 9.132 1.00 40.95 A O +ATOM 1212 CB GLU A 987 24.013 0.972 7.629 1.00 48.98 A C +ATOM 1213 CG GLU A 987 23.222 0.585 6.406 1.00 70.68 A C +ATOM 1214 CD GLU A 987 23.185 -0.911 6.166 1.00 87.43 A C +ATOM 1215 OE1 GLU A 987 23.278 -1.670 7.159 1.00 99.29 A O +ATOM 1216 OE2 GLU A 987 23.061 -1.320 4.984 1.00 88.33 A O1- +ATOM 1217 N ASN A 988 26.116 2.943 9.347 1.00 36.17 A N +ATOM 1218 CA ASN A 988 26.266 3.614 10.618 1.00 37.23 A C +ATOM 1219 C ASN A 988 27.164 4.828 10.679 1.00 35.13 A C +ATOM 1220 O ASN A 988 27.387 5.326 11.771 1.00 35.51 A O +ATOM 1221 CB ASN A 988 26.753 2.616 11.630 1.00 35.82 A C +ATOM 1222 CG ASN A 988 25.645 1.688 12.026 1.00 45.11 A C +ATOM 1223 ND2 ASN A 988 25.849 0.410 11.821 1.00 42.27 A N +ATOM 1224 OD1 ASN A 988 24.575 2.137 12.422 1.00 47.46 A O +ATOM 1225 N ARG A 989 27.727 5.252 9.546 1.00 32.33 A N +ATOM 1226 CA ARG A 989 28.685 6.359 9.556 1.00 28.76 A C +ATOM 1227 C ARG A 989 28.674 7.223 8.306 1.00 27.22 A C +ATOM 1228 O ARG A 989 28.861 6.771 7.169 1.00 32.32 A O +ATOM 1229 CB ARG A 989 30.128 5.893 9.897 1.00 30.51 A C +ATOM 1230 CG ARG A 989 31.017 7.080 10.238 1.00 32.37 A C +ATOM 1231 CD ARG A 989 32.143 6.711 11.183 1.00 37.32 A C +ATOM 1232 NE ARG A 989 33.181 6.122 10.357 1.00 46.12 A N +ATOM 1233 CZ ARG A 989 34.417 5.804 10.761 1.00 53.52 A C +ATOM 1234 NH1 ARG A 989 34.762 6.008 12.042 1.00 42.90 A N1+ +ATOM 1235 NH2 ARG A 989 35.307 5.281 9.867 1.00 43.04 A N +ATOM 1236 N VAL A 990 28.476 8.499 8.546 1.00 24.86 A N +ATOM 1237 CA VAL A 990 28.615 9.479 7.496 1.00 24.34 A C +ATOM 1238 C VAL A 990 29.800 10.395 7.845 1.00 23.64 A C +ATOM 1239 O VAL A 990 30.201 10.500 9.020 1.00 21.84 A O +ATOM 1240 CB VAL A 990 27.310 10.291 7.242 1.00 24.52 A C +ATOM 1241 CG1 VAL A 990 26.165 9.372 6.920 1.00 24.37 A C +ATOM 1242 CG2 VAL A 990 26.968 11.165 8.478 1.00 26.51 A C +ATOM 1243 N LYS A 991 30.323 11.068 6.808 1.00 23.74 A N +ATOM 1244 CA LYS A 991 31.457 11.966 6.967 1.00 22.30 A C +ATOM 1245 C LYS A 991 31.252 13.181 6.101 1.00 22.84 A C +ATOM 1246 O LYS A 991 30.725 13.086 4.964 1.00 24.40 A O +ATOM 1247 CB LYS A 991 32.835 11.304 6.664 1.00 21.30 A C +ATOM 1248 CG LYS A 991 33.075 9.983 7.352 1.00 22.89 A C +ATOM 1249 CD LYS A 991 34.543 9.545 7.187 1.00 24.05 A C +ATOM 1250 CE LYS A 991 34.784 8.077 7.559 1.00 25.62 A C +ATOM 1251 NZ LYS A 991 36.220 7.791 7.913 1.00 25.07 A N1+ +ATOM 1252 N ILE A 992 31.706 14.326 6.603 1.00 20.54 A N +ATOM 1253 CA ILE A 992 31.742 15.516 5.752 1.00 22.20 A C +ATOM 1254 C ILE A 992 32.813 15.219 4.639 1.00 24.76 A C +ATOM 1255 O ILE A 992 33.899 14.817 4.968 1.00 22.61 A O +ATOM 1256 CB ILE A 992 32.100 16.797 6.549 1.00 22.32 A C +ATOM 1257 CG1 ILE A 992 31.024 17.083 7.636 1.00 25.63 A C +ATOM 1258 CG2 ILE A 992 32.197 18.021 5.600 1.00 19.56 A C +ATOM 1259 CD1 ILE A 992 31.541 18.077 8.661 1.00 28.50 A C +ATOM 1260 N GLY A 993 32.492 15.407 3.360 1.00 22.19 A N +ATOM 1261 CA GLY A 993 33.317 14.749 2.293 1.00 24.10 A C +ATOM 1262 C GLY A 993 33.874 15.676 1.230 1.00 23.47 A C +ATOM 1263 O GLY A 993 34.489 15.228 0.258 1.00 22.58 A O +ATOM 1264 N ASP A 994 33.663 16.968 1.382 1.00 21.82 A N +ATOM 1265 CA ASP A 994 34.250 17.917 0.417 1.00 21.99 A C +ATOM 1266 C ASP A 994 34.445 19.195 1.179 1.00 23.67 A C +ATOM 1267 O ASP A 994 33.644 19.464 2.059 1.00 24.91 A O +ATOM 1268 CB ASP A 994 33.326 18.235 -0.753 1.00 21.19 A C +ATOM 1269 CG ASP A 994 34.010 19.056 -1.808 1.00 21.31 A C +ATOM 1270 OD1 ASP A 994 34.822 18.452 -2.605 1.00 22.63 A O +ATOM 1271 OD2 ASP A 994 33.786 20.301 -1.835 1.00 22.70 A O1- +ATOM 1272 N PHE A 995 35.504 19.956 0.846 1.00 22.30 A N +ATOM 1273 CA PHE A 995 35.923 21.206 1.556 1.00 23.17 A C +ATOM 1274 C PHE A 995 36.297 22.261 0.541 1.00 21.05 A C +ATOM 1275 O PHE A 995 37.061 23.190 0.813 1.00 21.71 A O +ATOM 1276 CB PHE A 995 37.084 20.914 2.518 1.00 21.47 A C +ATOM 1277 CG PHE A 995 36.671 20.020 3.607 1.00 23.37 A C +ATOM 1278 CD1 PHE A 995 36.651 18.614 3.403 1.00 21.60 A C +ATOM 1279 CD2 PHE A 995 36.114 20.564 4.794 1.00 23.12 A C +ATOM 1280 CE1 PHE A 995 36.172 17.755 4.375 1.00 22.37 A C +ATOM 1281 CE2 PHE A 995 35.670 19.681 5.774 1.00 22.38 A C +ATOM 1282 CZ PHE A 995 35.673 18.289 5.559 1.00 20.58 A C +ATOM 1283 N GLY A 996 35.658 22.193 -0.632 1.00 21.42 A N +ATOM 1284 CA GLY A 996 36.072 23.054 -1.738 1.00 21.00 A C +ATOM 1285 C GLY A 996 35.776 24.535 -1.497 1.00 21.58 A C +ATOM 1286 O GLY A 996 36.499 25.368 -2.011 1.00 22.95 A O +ATOM 1287 N LEU A 997 34.755 24.877 -0.697 1.00 19.47 A N +ATOM 1288 CA LEU A 997 34.449 26.281 -0.366 1.00 22.78 A C +ATOM 1289 C LEU A 997 35.015 26.721 1.015 1.00 22.84 A C +ATOM 1290 O LEU A 997 34.896 27.913 1.376 1.00 22.59 A O +ATOM 1291 CB LEU A 997 32.905 26.554 -0.351 1.00 25.23 A C +ATOM 1292 CG LEU A 997 32.226 26.281 -1.708 1.00 27.35 A C +ATOM 1293 CD1 LEU A 997 30.803 26.877 -1.798 1.00 27.36 A C +ATOM 1294 CD2 LEU A 997 33.116 26.676 -2.891 1.00 29.70 A C +ATOM 1295 N THR A 998 35.625 25.781 1.718 1.00 24.54 A N +ATOM 1296 CA THR A 998 36.049 26.024 3.101 1.00 23.95 A C +ATOM 1297 C THR A 998 37.034 27.235 3.176 1.00 25.63 A C +ATOM 1298 O THR A 998 37.959 27.357 2.363 1.00 28.25 A O +ATOM 1299 CB THR A 998 36.580 24.731 3.747 1.00 22.37 A C +ATOM 1300 CG2 THR A 998 37.094 24.958 5.202 1.00 20.68 A C +ATOM 1301 OG1 THR A 998 35.492 23.809 3.791 1.00 21.39 A O +ATOM 1302 N LYS A 999 36.821 28.111 4.158 1.00 23.57 A N +ATOM 1303 CA LYS A 999 37.739 29.203 4.418 1.00 23.51 A C +ATOM 1304 C LYS A 999 38.355 29.115 5.827 1.00 26.09 A C +ATOM 1305 O LYS A 999 37.776 28.505 6.721 1.00 24.02 A O +ATOM 1306 CB LYS A 999 37.016 30.535 4.275 1.00 27.41 A C +ATOM 1307 CG LYS A 999 36.490 30.872 2.872 1.00 29.78 A C +ATOM 1308 CD LYS A 999 37.589 31.148 1.882 1.00 33.85 A C +ATOM 1309 CE LYS A 999 36.994 31.224 0.494 1.00 35.35 A C +ATOM 1310 NZ LYS A 999 38.072 31.331 -0.511 1.00 34.57 A N1+ +ATOM 1311 N VAL A1000 39.542 29.708 6.017 1.00 22.49 A N +ATOM 1312 CA VAL A1000 40.176 29.782 7.338 1.00 25.80 A C +ATOM 1313 C VAL A1000 39.913 31.163 7.898 1.00 26.41 A C +ATOM 1314 O VAL A1000 40.131 32.158 7.200 1.00 28.33 A O +ATOM 1315 CB VAL A1000 41.695 29.500 7.252 1.00 30.13 A C +ATOM 1316 CG1 VAL A1000 42.265 29.484 8.684 1.00 30.21 A C +ATOM 1317 CG2 VAL A1000 41.928 28.142 6.556 1.00 30.07 A C +ATOM 1318 N LEU A1001 39.375 31.260 9.115 1.00 26.11 A N +ATOM 1319 CA LEU A1001 39.154 32.575 9.656 1.00 28.21 A C +ATOM 1320 C LEU A1001 40.474 33.334 9.860 1.00 33.60 A C +ATOM 1321 O LEU A1001 41.465 32.725 10.188 1.00 31.73 A O +ATOM 1322 CB LEU A1001 38.433 32.486 10.988 1.00 32.13 A C +ATOM 1323 CG LEU A1001 36.993 31.972 11.044 1.00 31.36 A C +ATOM 1324 CD1 LEU A1001 36.671 31.709 12.512 1.00 30.57 A C +ATOM 1325 CD2 LEU A1001 36.082 33.047 10.455 1.00 28.11 A C +ATOM 1326 N PRO A1002 40.464 34.659 9.672 1.00 32.49 A N +ATOM 1327 CA PRO A1002 41.563 35.532 10.056 1.00 36.58 A C +ATOM 1328 C PRO A1002 41.812 35.399 11.577 1.00 38.88 A C +ATOM 1329 O PRO A1002 40.896 35.092 12.372 1.00 30.73 A O +ATOM 1330 CB PRO A1002 41.035 36.937 9.732 1.00 35.21 A C +ATOM 1331 CG PRO A1002 39.790 36.784 8.943 1.00 35.72 A C +ATOM 1332 CD PRO A1002 39.271 35.397 9.182 1.00 37.15 A C +ATOM 1333 N GLN A1003 43.051 35.664 11.986 1.00 46.06 A N +ATOM 1334 CA GLN A1003 43.469 35.448 13.378 1.00 46.60 A C +ATOM 1335 C GLN A1003 42.659 36.292 14.338 1.00 39.92 A C +ATOM 1336 O GLN A1003 42.299 35.856 15.433 1.00 46.04 A O +ATOM 1337 CB GLN A1003 44.965 35.751 13.527 1.00 55.49 A C +ATOM 1338 CG GLN A1003 45.587 35.386 14.867 1.00 69.91 A C +ATOM 1339 CD GLN A1003 47.051 35.819 14.941 1.00 78.84 A C +ATOM 1340 NE2 GLN A1003 47.912 35.138 14.191 1.00 80.00 A N +ATOM 1341 OE1 GLN A1003 47.394 36.775 15.636 1.00 89.17 A O +ATOM 1342 N ASP A1004 42.327 37.488 13.904 1.00 39.94 A N +ATOM 1343 CA ASP A1004 41.687 38.441 14.759 1.00 49.02 A C +ATOM 1344 C ASP A1004 40.207 38.647 14.402 1.00 51.62 A C +ATOM 1345 O ASP A1004 39.608 39.616 14.870 1.00 52.33 A O +ATOM 1346 CB ASP A1004 42.425 39.780 14.590 1.00 55.23 A C +ATOM 1347 CG ASP A1004 42.373 40.305 13.127 1.00 61.60 A C +ATOM 1348 OD1 ASP A1004 42.332 39.485 12.169 1.00 63.49 A O +ATOM 1349 OD2 ASP A1004 42.351 41.545 12.933 1.00 70.36 A O1- +ATOM 1350 N LYS A1005 39.615 37.791 13.563 1.00 44.27 A N +ATOM 1351 CA LYS A1005 38.195 37.973 13.249 1.00 43.04 A C +ATOM 1352 C LYS A1005 37.369 36.661 13.394 1.00 34.45 A C +ATOM 1353 O LYS A1005 37.926 35.590 13.243 1.00 33.57 A O +ATOM 1354 CB LYS A1005 38.060 38.619 11.870 1.00 46.61 A C +ATOM 1355 CG LYS A1005 37.974 40.139 11.925 1.00 56.89 A C +ATOM 1356 CD LYS A1005 37.691 40.743 10.547 1.00 59.75 A C +ATOM 1357 CE LYS A1005 37.014 42.106 10.640 1.00 69.15 A C +ATOM 1358 NZ LYS A1005 37.731 43.155 11.424 1.00 74.57 A N1+ +ATOM 1359 N GLU A1006 36.075 36.766 13.729 1.00 31.04 A N +ATOM 1360 CA GLU A1006 35.184 35.598 13.847 1.00 32.70 A C +ATOM 1361 C GLU A1006 34.350 35.380 12.570 1.00 31.91 A C +ATOM 1362 O GLU A1006 33.485 34.532 12.607 1.00 30.13 A O +ATOM 1363 CB GLU A1006 34.265 35.662 15.097 1.00 35.63 A C +ATOM 1364 CG GLU A1006 35.029 35.926 16.429 1.00 41.74 A C +ATOM 1365 CD GLU A1006 36.304 35.075 16.600 1.00 49.33 A C +ATOM 1366 OE1 GLU A1006 36.245 33.822 16.488 1.00 46.86 A O +ATOM 1367 OE2 GLU A1006 37.396 35.666 16.840 1.00 60.88 A O1- +HETATM 1368 N PTR A1007 34.619 36.108 11.473 1.00 29.70 A N +HETATM 1369 CA PTR A1007 33.947 35.873 10.177 1.00 30.54 A C +HETATM 1370 C PTR A1007 34.935 36.044 9.068 1.00 33.03 A C +HETATM 1371 O PTR A1007 35.942 36.675 9.275 1.00 31.19 A O +HETATM 1372 CB PTR A1007 32.725 36.760 9.929 1.00 32.85 A C +HETATM 1373 CG PTR A1007 33.125 38.197 9.956 1.00 34.58 A C +HETATM 1374 CD1 PTR A1007 33.538 38.741 8.733 1.00 42.18 A C +HETATM 1375 CD2 PTR A1007 33.076 38.944 11.142 1.00 38.92 A C +HETATM 1376 CE1 PTR A1007 33.925 40.058 8.654 1.00 46.33 A C +HETATM 1377 CE2 PTR A1007 33.484 40.282 11.056 1.00 44.19 A C +HETATM 1378 CZ PTR A1007 33.895 40.821 9.815 1.00 52.57 A C +HETATM 1379 OH PTR A1007 34.304 42.123 9.676 1.00 64.37 A O +HETATM 1380 P PTR A1007 33.270 43.341 9.880 1.00 73.69 A P +HETATM 1381 O1P PTR A1007 34.191 44.495 9.574 1.00 75.46 A O +HETATM 1382 O2P PTR A1007 32.799 43.285 11.328 1.00 63.96 A O1- +HETATM 1383 O3P PTR A1007 32.198 43.069 8.855 1.00 79.99 A O1- +HETATM 1384 N PTR A1008 34.678 35.462 7.891 1.00 28.23 A N +HETATM 1385 CA PTR A1008 35.512 35.695 6.714 1.00 27.35 A C +HETATM 1386 C PTR A1008 34.613 36.334 5.697 1.00 29.58 A C +HETATM 1387 O PTR A1008 33.534 35.780 5.397 1.00 29.33 A O +HETATM 1388 CB PTR A1008 35.940 34.259 6.277 1.00 26.03 A C +HETATM 1389 CG PTR A1008 36.928 34.391 5.141 1.00 30.75 A C +HETATM 1390 CD1 PTR A1008 38.320 34.213 5.346 1.00 37.68 A C +HETATM 1391 CD2 PTR A1008 36.435 34.665 3.873 1.00 35.31 A C +HETATM 1392 CE1 PTR A1008 39.198 34.304 4.252 1.00 44.15 A C +HETATM 1393 CE2 PTR A1008 37.294 34.771 2.797 1.00 41.30 A C +HETATM 1394 CZ PTR A1008 38.658 34.594 2.980 1.00 44.48 A C +HETATM 1395 OH PTR A1008 39.376 34.773 1.825 1.00 60.09 A O +HETATM 1396 P PTR A1008 40.704 34.067 1.246 1.00 63.05 A P +HETATM 1397 O1P PTR A1008 40.552 32.568 1.403 1.00 78.48 A O +HETATM 1398 O2P PTR A1008 41.732 34.667 2.191 1.00 76.15 A O1- +HETATM 1399 O3P PTR A1008 40.643 34.529 -0.200 1.00 75.09 A O1- +ATOM 1400 N LYS A1009 34.994 37.486 5.137 1.00 27.01 A N +ATOM 1401 CA LYS A1009 34.140 38.120 4.112 1.00 33.30 A C +ATOM 1402 C LYS A1009 34.692 37.779 2.744 1.00 32.75 A C +ATOM 1403 O LYS A1009 35.876 37.994 2.485 1.00 30.82 A O +ATOM 1404 CB LYS A1009 34.099 39.656 4.308 1.00 35.39 A C +ATOM 1405 CG LYS A1009 33.401 40.396 3.181 1.00 44.45 A C +ATOM 1406 CD LYS A1009 32.974 41.814 3.561 1.00 54.28 A C +ATOM 1407 CE LYS A1009 32.409 41.883 4.981 1.00 59.98 A C +ATOM 1408 NZ LYS A1009 31.252 42.822 5.105 1.00 73.77 A N1+ +ATOM 1409 N VAL A1010 33.851 37.234 1.879 1.00 30.27 A N +ATOM 1410 CA VAL A1010 34.264 36.772 0.547 1.00 35.57 A C +ATOM 1411 C VAL A1010 33.954 37.929 -0.395 1.00 41.26 A C +ATOM 1412 O VAL A1010 32.771 38.253 -0.603 1.00 40.96 A O +ATOM 1413 CB VAL A1010 33.547 35.447 0.152 1.00 33.70 A C +ATOM 1414 CG1 VAL A1010 33.838 35.028 -1.304 1.00 34.98 A C +ATOM 1415 CG2 VAL A1010 33.988 34.338 1.101 1.00 34.19 A C +ATOM 1416 N LYS A1011 34.993 38.584 -0.948 1.00 35.48 A N +ATOM 1417 CA LYS A1011 34.744 39.805 -1.731 1.00 43.16 A C +ATOM 1418 C LYS A1011 34.234 39.512 -3.165 1.00 44.86 A C +ATOM 1419 O LYS A1011 33.370 40.214 -3.689 1.00 48.55 A O +ATOM 1420 CB LYS A1011 35.998 40.693 -1.766 1.00 45.02 A C +ATOM 1421 CG LYS A1011 36.542 41.028 -0.372 1.00 51.71 A C +ATOM 1422 CD LYS A1011 37.851 41.813 -0.428 1.00 57.02 A C +ATOM 1423 CE LYS A1011 38.809 41.310 -1.502 1.00 64.02 A C +ATOM 1424 NZ LYS A1011 40.001 42.210 -1.576 1.00 68.23 A N1+ +ATOM 1425 N GLU A1012 34.728 38.464 -3.801 1.00 36.30 A N +ATOM 1426 CA GLU A1012 34.214 38.174 -5.153 1.00 39.15 A C +ATOM 1427 C GLU A1012 33.714 36.743 -5.217 1.00 31.54 A C +ATOM 1428 O GLU A1012 34.417 35.878 -5.684 1.00 36.68 A O +ATOM 1429 CB GLU A1012 35.295 38.417 -6.229 1.00 39.57 A C +ATOM 1430 CG GLU A1012 35.766 39.843 -6.270 1.00 45.44 A C +ATOM 1431 CD GLU A1012 36.557 40.151 -7.520 1.00 54.42 A C +ATOM 1432 OE1 GLU A1012 37.052 39.224 -8.210 1.00 57.35 A O +ATOM 1433 OE2 GLU A1012 36.673 41.347 -7.796 1.00 56.62 A O1- +ATOM 1434 N PRO A1013 32.478 36.511 -4.759 1.00 32.33 A N +ATOM 1435 CA PRO A1013 32.005 35.145 -4.600 1.00 33.77 A C +ATOM 1436 C PRO A1013 31.932 34.403 -5.967 1.00 33.34 A C +ATOM 1437 O PRO A1013 31.681 35.031 -6.990 1.00 28.68 A O +ATOM 1438 CB PRO A1013 30.659 35.298 -3.898 1.00 32.87 A C +ATOM 1439 CG PRO A1013 30.460 36.752 -3.608 1.00 35.62 A C +ATOM 1440 CD PRO A1013 31.534 37.537 -4.275 1.00 33.39 A C +ATOM 1441 N GLY A1014 32.231 33.105 -5.953 1.00 34.68 A N +ATOM 1442 CA GLY A1014 32.106 32.229 -7.129 1.00 37.25 A C +ATOM 1443 C GLY A1014 30.816 31.481 -6.891 1.00 36.23 A C +ATOM 1444 O GLY A1014 29.790 32.089 -6.609 1.00 35.78 A O +ATOM 1445 N GLU A1015 30.890 30.168 -6.977 1.00 34.64 A N +ATOM 1446 CA GLU A1015 29.844 29.228 -6.547 1.00 45.01 A C +ATOM 1447 C GLU A1015 29.234 29.626 -5.223 1.00 40.23 A C +ATOM 1448 O GLU A1015 29.986 29.914 -4.273 1.00 41.57 A O +ATOM 1449 CB GLU A1015 30.457 27.818 -6.366 1.00 53.51 A C +ATOM 1450 CG GLU A1015 29.463 26.709 -6.071 1.00 65.30 A C +ATOM 1451 CD GLU A1015 30.157 25.384 -5.813 1.00 84.84 A C +ATOM 1452 OE1 GLU A1015 31.202 25.114 -6.463 1.00 98.32 A O +ATOM 1453 OE2 GLU A1015 29.668 24.615 -4.949 1.00 92.46 A O1- +ATOM 1454 N SER A1016 27.891 29.719 -5.155 1.00 29.71 A N +ATOM 1455 CA SER A1016 27.262 30.179 -3.898 1.00 29.27 A C +ATOM 1456 C SER A1016 25.936 29.420 -3.741 1.00 26.56 A C +ATOM 1457 O SER A1016 25.011 29.702 -4.499 1.00 28.11 A O +ATOM 1458 CB SER A1016 26.995 31.715 -3.962 1.00 29.43 A C +ATOM 1459 OG SER A1016 28.177 32.507 -4.090 1.00 29.14 A O +ATOM 1460 N PRO A1017 25.828 28.478 -2.797 1.00 23.09 A N +ATOM 1461 CA PRO A1017 24.597 27.677 -2.606 1.00 23.98 A C +ATOM 1462 C PRO A1017 23.643 28.511 -1.727 1.00 24.51 A C +ATOM 1463 O PRO A1017 23.434 28.244 -0.520 1.00 20.94 A O +ATOM 1464 CB PRO A1017 25.091 26.448 -1.886 1.00 26.92 A C +ATOM 1465 CG PRO A1017 26.394 26.857 -1.211 1.00 26.20 A C +ATOM 1466 CD PRO A1017 26.918 28.095 -1.877 1.00 27.07 A C +ATOM 1467 N ILE A1018 23.106 29.529 -2.382 1.00 21.82 A N +ATOM 1468 CA ILE A1018 22.370 30.582 -1.730 1.00 23.43 A C +ATOM 1469 C ILE A1018 21.142 30.062 -1.006 1.00 22.36 A C +ATOM 1470 O ILE A1018 20.751 30.686 0.004 1.00 21.96 A O +ATOM 1471 CB ILE A1018 21.934 31.704 -2.751 1.00 23.47 A C +ATOM 1472 CG1 ILE A1018 20.923 31.128 -3.789 1.00 25.92 A C +ATOM 1473 CG2 ILE A1018 23.130 32.467 -3.311 1.00 25.59 A C +ATOM 1474 CD1 ILE A1018 20.327 32.254 -4.596 1.00 22.47 A C +ATOM 1475 N PHE A1019 20.532 28.930 -1.450 1.00 21.46 A N +ATOM 1476 CA PHE A1019 19.419 28.390 -0.650 1.00 20.62 A C +ATOM 1477 C PHE A1019 19.812 27.807 0.728 1.00 22.56 A C +ATOM 1478 O PHE A1019 18.926 27.418 1.501 1.00 19.63 A O +ATOM 1479 CB PHE A1019 18.498 27.477 -1.491 1.00 23.31 A C +ATOM 1480 CG PHE A1019 17.957 28.200 -2.695 1.00 23.08 A C +ATOM 1481 CD1 PHE A1019 17.078 29.267 -2.519 1.00 26.33 A C +ATOM 1482 CD2 PHE A1019 18.408 27.884 -3.986 1.00 25.80 A C +ATOM 1483 CE1 PHE A1019 16.591 29.988 -3.625 1.00 23.86 A C +ATOM 1484 CE2 PHE A1019 17.904 28.588 -5.117 1.00 26.53 A C +ATOM 1485 CZ PHE A1019 17.025 29.668 -4.911 1.00 22.81 A C +ATOM 1486 N TRP A1020 21.130 27.705 0.987 1.00 22.21 A N +ATOM 1487 CA TRP A1020 21.649 27.163 2.267 1.00 23.48 A C +ATOM 1488 C TRP A1020 22.272 28.336 3.061 1.00 20.19 A C +ATOM 1489 O TRP A1020 22.789 28.153 4.119 1.00 21.35 A O +ATOM 1490 CB TRP A1020 22.697 26.049 2.064 1.00 21.78 A C +ATOM 1491 CG TRP A1020 22.076 24.680 1.819 1.00 23.01 A C +ATOM 1492 CD1 TRP A1020 22.073 23.601 2.663 1.00 21.69 A C +ATOM 1493 CD2 TRP A1020 21.375 24.210 0.610 1.00 22.76 A C +ATOM 1494 CE2 TRP A1020 20.991 22.841 0.866 1.00 22.18 A C +ATOM 1495 CE3 TRP A1020 21.088 24.761 -0.613 1.00 23.26 A C +ATOM 1496 NE1 TRP A1020 21.401 22.531 2.114 1.00 22.27 A N +ATOM 1497 CZ2 TRP A1020 20.290 22.067 -0.075 1.00 23.35 A C +ATOM 1498 CZ3 TRP A1020 20.378 23.964 -1.580 1.00 22.24 A C +ATOM 1499 CH2 TRP A1020 20.031 22.632 -1.315 1.00 21.35 A C +ATOM 1500 N TYR A1021 22.283 29.520 2.489 1.00 19.57 A N +ATOM 1501 CA TYR A1021 22.993 30.646 3.105 1.00 21.58 A C +ATOM 1502 C TYR A1021 22.233 31.445 4.169 1.00 23.25 A C +ATOM 1503 O TYR A1021 21.067 31.856 3.924 1.00 20.43 A O +ATOM 1504 CB TYR A1021 23.335 31.644 2.006 1.00 21.50 A C +ATOM 1505 CG TYR A1021 24.705 31.416 1.309 1.00 21.13 A C +ATOM 1506 CD1 TYR A1021 25.394 30.206 1.437 1.00 23.92 A C +ATOM 1507 CD2 TYR A1021 25.296 32.467 0.550 1.00 22.70 A C +ATOM 1508 CE1 TYR A1021 26.628 30.006 0.770 1.00 23.07 A C +ATOM 1509 CE2 TYR A1021 26.517 32.280 -0.109 1.00 23.64 A C +ATOM 1510 CZ TYR A1021 27.192 31.067 0.055 1.00 21.45 A C +ATOM 1511 OH TYR A1021 28.449 30.892 -0.552 1.00 25.64 A O +ATOM 1512 N ALA A1022 22.928 31.785 5.265 1.00 20.78 A N +ATOM 1513 CA ALA A1022 22.415 32.726 6.272 1.00 23.17 A C +ATOM 1514 C ALA A1022 22.182 34.106 5.622 1.00 23.36 A C +ATOM 1515 O ALA A1022 22.854 34.456 4.648 1.00 21.80 A O +ATOM 1516 CB ALA A1022 23.447 32.868 7.394 1.00 23.62 A C +ATOM 1517 N PRO A1023 21.281 34.921 6.194 1.00 22.01 A N +ATOM 1518 CA PRO A1023 20.999 36.272 5.720 1.00 23.28 A C +ATOM 1519 C PRO A1023 22.236 37.145 5.534 1.00 23.92 A C +ATOM 1520 O PRO A1023 22.314 37.871 4.533 1.00 22.41 A O +ATOM 1521 CB PRO A1023 20.150 36.881 6.866 1.00 24.54 A C +ATOM 1522 CG PRO A1023 19.461 35.727 7.455 1.00 28.80 A C +ATOM 1523 CD PRO A1023 20.378 34.511 7.289 1.00 22.72 A C +ATOM 1524 N GLU A1024 23.163 37.127 6.523 1.00 23.82 A N +ATOM 1525 CA GLU A1024 24.348 37.952 6.481 1.00 23.71 A C +ATOM 1526 C GLU A1024 25.310 37.519 5.391 1.00 24.05 A C +ATOM 1527 O GLU A1024 26.156 38.289 4.966 1.00 25.73 A O +ATOM 1528 CB GLU A1024 25.066 38.028 7.875 1.00 25.13 A C +ATOM 1529 CG GLU A1024 25.708 36.732 8.334 1.00 25.60 A C +ATOM 1530 CD GLU A1024 24.773 35.749 9.005 1.00 23.73 A C +ATOM 1531 OE1 GLU A1024 23.497 35.913 9.037 1.00 23.87 A O +ATOM 1532 OE2 GLU A1024 25.321 34.734 9.462 1.00 24.99 A O1- +ATOM 1533 N SER A1025 25.196 36.273 4.995 1.00 24.74 A N +ATOM 1534 CA SER A1025 26.038 35.717 3.941 1.00 23.49 A C +ATOM 1535 C SER A1025 25.463 36.178 2.628 1.00 23.70 A C +ATOM 1536 O SER A1025 26.221 36.500 1.730 1.00 26.61 A O +ATOM 1537 CB SER A1025 26.084 34.198 4.015 1.00 24.91 A C +ATOM 1538 OG SER A1025 26.602 33.773 5.285 1.00 26.65 A O +ATOM 1539 N LEU A1026 24.121 36.229 2.521 1.00 23.49 A N +ATOM 1540 CA LEU A1026 23.491 36.810 1.328 1.00 24.08 A C +ATOM 1541 C LEU A1026 23.725 38.298 1.215 1.00 25.83 A C +ATOM 1542 O LEU A1026 23.970 38.783 0.106 1.00 27.10 A O +ATOM 1543 CB LEU A1026 21.952 36.550 1.239 1.00 22.22 A C +ATOM 1544 CG LEU A1026 21.567 35.073 1.253 1.00 22.62 A C +ATOM 1545 CD1 LEU A1026 20.070 34.935 1.509 1.00 23.00 A C +ATOM 1546 CD2 LEU A1026 21.984 34.466 -0.087 1.00 25.07 A C +ATOM 1547 N THR A1027 23.644 39.041 2.315 1.00 22.98 A N +ATOM 1548 CA THR A1027 23.684 40.493 2.146 1.00 26.26 A C +ATOM 1549 C THR A1027 25.114 41.029 2.127 1.00 31.41 A C +ATOM 1550 O THR A1027 25.410 41.972 1.412 1.00 27.36 A O +ATOM 1551 CB THR A1027 22.986 41.240 3.272 1.00 28.59 A C +ATOM 1552 CG2 THR A1027 21.522 41.023 3.244 1.00 28.82 A C +ATOM 1553 OG1 THR A1027 23.497 40.789 4.505 1.00 29.15 A O +ATOM 1554 N GLU A1028 25.990 40.433 2.934 1.00 30.45 A N +ATOM 1555 CA GLU A1028 27.333 41.007 3.092 1.00 33.37 A C +ATOM 1556 C GLU A1028 28.442 40.036 2.816 1.00 31.14 A C +ATOM 1557 O GLU A1028 29.620 40.388 3.047 1.00 31.38 A O +ATOM 1558 CB GLU A1028 27.537 41.501 4.503 1.00 34.10 A C +ATOM 1559 CG GLU A1028 26.680 42.670 4.860 1.00 47.63 A C +ATOM 1560 CD GLU A1028 26.882 42.978 6.308 1.00 60.84 A C +ATOM 1561 OE1 GLU A1028 26.705 42.062 7.147 1.00 72.26 A O +ATOM 1562 OE2 GLU A1028 27.273 44.116 6.598 1.00 76.65 A O1- +ATOM 1563 N SER A1029 28.079 38.842 2.336 1.00 30.58 A N +ATOM 1564 CA SER A1029 29.053 37.812 1.999 1.00 29.39 A C +ATOM 1565 C SER A1029 29.979 37.470 3.195 1.00 28.91 A C +ATOM 1566 O SER A1029 31.194 37.161 3.037 1.00 31.47 A O +ATOM 1567 CB SER A1029 29.784 38.278 0.724 1.00 32.37 A C +ATOM 1568 OG SER A1029 30.397 37.209 0.073 1.00 37.34 A O +ATOM 1569 N LYS A1030 29.380 37.474 4.399 1.00 28.67 A N +ATOM 1570 CA LYS A1030 30.098 37.153 5.651 1.00 27.55 A C +ATOM 1571 C LYS A1030 29.807 35.732 6.090 1.00 27.40 A C +ATOM 1572 O LYS A1030 28.650 35.379 6.274 1.00 26.99 A O +ATOM 1573 CB LYS A1030 29.659 38.081 6.799 1.00 27.80 A C +ATOM 1574 CG LYS A1030 30.302 39.474 6.639 1.00 35.15 A C +ATOM 1575 CD LYS A1030 29.773 40.506 7.659 1.00 43.33 A C +ATOM 1576 CE LYS A1030 29.664 39.945 9.086 1.00 51.09 A C +ATOM 1577 NZ LYS A1030 29.590 41.027 10.116 1.00 45.22 A N1+ +ATOM 1578 N PHE A1031 30.858 34.956 6.300 1.00 23.64 A N +ATOM 1579 CA PHE A1031 30.746 33.567 6.748 1.00 26.79 A C +ATOM 1580 C PHE A1031 31.438 33.355 8.069 1.00 27.99 A C +ATOM 1581 O PHE A1031 32.557 33.833 8.261 1.00 27.24 A O +ATOM 1582 CB PHE A1031 31.335 32.649 5.677 1.00 21.96 A C +ATOM 1583 CG PHE A1031 30.644 32.843 4.367 1.00 21.71 A C +ATOM 1584 CD1 PHE A1031 31.018 33.904 3.488 1.00 24.31 A C +ATOM 1585 CD2 PHE A1031 29.535 32.037 4.062 1.00 21.37 A C +ATOM 1586 CE1 PHE A1031 30.294 34.097 2.298 1.00 22.12 A C +ATOM 1587 CE2 PHE A1031 28.847 32.175 2.879 1.00 22.81 A C +ATOM 1588 CZ PHE A1031 29.191 33.230 2.001 1.00 20.98 A C +ATOM 1589 N SER A1032 30.794 32.550 8.914 1.00 24.91 A N +ATOM 1590 CA SER A1032 31.240 32.342 10.277 1.00 23.38 A C +ATOM 1591 C SER A1032 30.781 30.972 10.739 1.00 24.66 A C +ATOM 1592 O SER A1032 29.980 30.301 10.054 1.00 22.47 A O +ATOM 1593 CB SER A1032 30.623 33.432 11.159 1.00 25.91 A C +ATOM 1594 OG SER A1032 29.181 33.310 11.164 1.00 27.92 A O +ATOM 1595 N VAL A1033 31.220 30.565 11.932 1.00 21.10 A N +ATOM 1596 CA VAL A1033 30.633 29.354 12.490 1.00 21.97 A C +ATOM 1597 C VAL A1033 29.058 29.476 12.499 1.00 21.42 A C +ATOM 1598 O VAL A1033 28.337 28.493 12.268 1.00 20.60 A O +ATOM 1599 CB VAL A1033 31.252 29.137 13.906 1.00 21.78 A C +ATOM 1600 CG1 VAL A1033 30.486 28.079 14.652 1.00 24.64 A C +ATOM 1601 CG2 VAL A1033 32.735 28.761 13.737 1.00 22.15 A C +ATOM 1602 N ALA A1034 28.553 30.684 12.770 1.00 21.81 A N +ATOM 1603 CA ALA A1034 27.108 30.861 12.964 1.00 20.92 A C +ATOM 1604 C ALA A1034 26.411 30.665 11.591 1.00 21.59 A C +ATOM 1605 O ALA A1034 25.276 30.208 11.572 1.00 21.82 A O +ATOM 1606 CB ALA A1034 26.817 32.288 13.472 1.00 24.58 A C +ATOM 1607 N SER A1035 27.062 31.029 10.461 1.00 22.02 A N +ATOM 1608 CA SER A1035 26.432 30.790 9.141 1.00 22.88 A C +ATOM 1609 C SER A1035 26.522 29.317 8.783 1.00 21.68 A C +ATOM 1610 O SER A1035 25.582 28.784 8.168 1.00 20.38 A O +ATOM 1611 CB SER A1035 26.935 31.724 8.020 1.00 22.46 A C +ATOM 1612 OG SER A1035 28.306 31.483 7.739 1.00 22.77 A O +ATOM 1613 N ASP A1036 27.579 28.607 9.230 1.00 19.42 A N +ATOM 1614 CA ASP A1036 27.574 27.165 9.112 1.00 18.58 A C +ATOM 1615 C ASP A1036 26.454 26.560 9.914 1.00 19.67 A C +ATOM 1616 O ASP A1036 25.867 25.559 9.478 1.00 18.67 A O +ATOM 1617 CB ASP A1036 28.900 26.537 9.595 1.00 19.60 A C +ATOM 1618 CG ASP A1036 29.986 26.594 8.550 1.00 19.90 A C +ATOM 1619 OD1 ASP A1036 29.698 26.904 7.376 1.00 19.79 A O +ATOM 1620 OD2 ASP A1036 31.162 26.301 8.880 1.00 19.80 A O1- +ATOM 1621 N VAL A1037 26.182 27.095 11.118 1.00 18.81 A N +ATOM 1622 CA VAL A1037 25.037 26.556 11.918 1.00 19.23 A C +ATOM 1623 C VAL A1037 23.704 26.762 11.181 1.00 18.60 A C +ATOM 1624 O VAL A1037 22.842 25.871 11.146 1.00 19.82 A O +ATOM 1625 CB VAL A1037 24.965 27.163 13.337 1.00 21.87 A C +ATOM 1626 CG1 VAL A1037 23.594 26.867 14.020 1.00 18.22 A C +ATOM 1627 CG2 VAL A1037 26.166 26.687 14.162 1.00 20.94 A C +ATOM 1628 N TRP A1038 23.548 27.934 10.594 1.00 19.47 A N +ATOM 1629 CA TRP A1038 22.338 28.174 9.732 1.00 21.99 A C +ATOM 1630 C TRP A1038 22.198 27.103 8.660 1.00 22.34 A C +ATOM 1631 O TRP A1038 21.118 26.484 8.509 1.00 21.20 A O +ATOM 1632 CB TRP A1038 22.416 29.525 9.062 1.00 21.82 A C +ATOM 1633 CG TRP A1038 21.235 29.784 8.116 1.00 22.04 A C +ATOM 1634 CD1 TRP A1038 21.020 29.260 6.868 1.00 21.44 A C +ATOM 1635 CD2 TRP A1038 20.141 30.758 8.352 1.00 25.32 A C +ATOM 1636 CE2 TRP A1038 19.277 30.714 7.155 1.00 24.26 A C +ATOM 1637 CE3 TRP A1038 19.823 31.641 9.393 1.00 23.06 A C +ATOM 1638 NE1 TRP A1038 19.823 29.761 6.318 1.00 22.67 A N +ATOM 1639 CZ2 TRP A1038 18.108 31.516 7.038 1.00 22.03 A C +ATOM 1640 CZ3 TRP A1038 18.667 32.470 9.266 1.00 24.18 A C +ATOM 1641 CH2 TRP A1038 17.805 32.365 8.104 1.00 24.83 A C +ATOM 1642 N SER A1039 23.280 26.817 7.902 1.00 19.10 A N +ATOM 1643 CA SER A1039 23.253 25.752 6.878 1.00 20.18 A C +ATOM 1644 C SER A1039 23.008 24.407 7.436 1.00 20.08 A C +ATOM 1645 O SER A1039 22.318 23.590 6.810 1.00 19.73 A O +ATOM 1646 CB SER A1039 24.580 25.646 6.002 1.00 22.82 A C +ATOM 1647 OG SER A1039 24.897 26.930 5.598 1.00 28.78 A O +ATOM 1648 N PHE A1040 23.515 24.137 8.643 1.00 18.10 A N +ATOM 1649 CA PHE A1040 23.187 22.894 9.246 1.00 20.49 A C +ATOM 1650 C PHE A1040 21.608 22.757 9.502 1.00 19.06 A C +ATOM 1651 O PHE A1040 21.048 21.636 9.499 1.00 19.01 A O +ATOM 1652 CB PHE A1040 23.953 22.738 10.619 1.00 21.53 A C +ATOM 1653 CG PHE A1040 23.448 21.588 11.424 1.00 24.28 A C +ATOM 1654 CD1 PHE A1040 23.835 20.276 11.114 1.00 24.45 A C +ATOM 1655 CD2 PHE A1040 22.518 21.796 12.456 1.00 26.46 A C +ATOM 1656 CE1 PHE A1040 23.380 19.179 11.827 1.00 28.78 A C +ATOM 1657 CE2 PHE A1040 22.019 20.695 13.180 1.00 29.37 A C +ATOM 1658 CZ PHE A1040 22.441 19.385 12.865 1.00 31.21 A C +ATOM 1659 N GLY A1041 20.917 23.861 9.838 1.00 19.43 A N +ATOM 1660 CA GLY A1041 19.471 23.705 10.040 1.00 18.04 A C +ATOM 1661 C GLY A1041 18.880 23.268 8.672 1.00 18.89 A C +ATOM 1662 O GLY A1041 17.918 22.502 8.627 1.00 21.63 A O +ATOM 1663 N VAL A1042 19.446 23.759 7.571 1.00 21.82 A N +ATOM 1664 CA VAL A1042 18.991 23.348 6.214 1.00 21.33 A C +ATOM 1665 C VAL A1042 19.267 21.863 5.941 1.00 21.23 A C +ATOM 1666 O VAL A1042 18.428 21.135 5.348 1.00 19.53 A O +ATOM 1667 CB VAL A1042 19.538 24.272 5.061 1.00 20.40 A C +ATOM 1668 CG1 VAL A1042 18.936 23.875 3.688 1.00 21.79 A C +ATOM 1669 CG2 VAL A1042 19.359 25.771 5.327 1.00 18.90 A C +ATOM 1670 N VAL A1043 20.452 21.368 6.350 1.00 20.97 A N +ATOM 1671 CA VAL A1043 20.712 19.913 6.288 1.00 21.24 A C +ATOM 1672 C VAL A1043 19.655 19.082 7.058 1.00 21.97 A C +ATOM 1673 O VAL A1043 19.157 18.057 6.594 1.00 20.66 A O +ATOM 1674 CB VAL A1043 22.140 19.642 6.815 1.00 20.24 A C +ATOM 1675 CG1 VAL A1043 22.363 18.204 7.170 1.00 21.92 A C +ATOM 1676 CG2 VAL A1043 23.150 20.071 5.756 1.00 19.53 A C +ATOM 1677 N LEU A1044 19.312 19.538 8.245 1.00 23.71 A N +ATOM 1678 CA LEU A1044 18.333 18.828 9.062 1.00 24.72 A C +ATOM 1679 C LEU A1044 16.980 18.771 8.327 1.00 23.04 A C +ATOM 1680 O LEU A1044 16.384 17.710 8.277 1.00 23.98 A O +ATOM 1681 CB LEU A1044 18.233 19.485 10.458 1.00 25.02 A C +ATOM 1682 CG LEU A1044 17.674 18.730 11.661 1.00 33.68 A C +ATOM 1683 CD1 LEU A1044 18.143 17.274 11.682 1.00 33.82 A C +ATOM 1684 CD2 LEU A1044 18.087 19.562 12.897 1.00 32.10 A C +ATOM 1685 N TYR A1045 16.593 19.890 7.737 1.00 20.80 A N +ATOM 1686 CA TYR A1045 15.469 19.985 6.820 1.00 24.69 A C +ATOM 1687 C TYR A1045 15.591 18.979 5.665 1.00 26.91 A C +ATOM 1688 O TYR A1045 14.649 18.205 5.382 1.00 25.36 A O +ATOM 1689 CB TYR A1045 15.311 21.411 6.291 1.00 23.68 A C +ATOM 1690 CG TYR A1045 14.125 21.499 5.297 1.00 26.63 A C +ATOM 1691 CD1 TYR A1045 14.328 21.242 3.962 1.00 24.50 A C +ATOM 1692 CD2 TYR A1045 12.801 21.780 5.741 1.00 28.37 A C +ATOM 1693 CE1 TYR A1045 13.293 21.307 3.039 1.00 27.12 A C +ATOM 1694 CE2 TYR A1045 11.735 21.852 4.822 1.00 26.72 A C +ATOM 1695 CZ TYR A1045 11.986 21.565 3.492 1.00 26.82 A C +ATOM 1696 OH TYR A1045 11.019 21.597 2.528 1.00 26.82 A O +ATOM 1697 N GLU A1046 16.757 18.979 4.977 1.00 25.08 A N +ATOM 1698 CA GLU A1046 16.948 18.074 3.875 1.00 23.47 A C +ATOM 1699 C GLU A1046 16.709 16.659 4.345 1.00 21.38 A C +ATOM 1700 O GLU A1046 15.979 15.965 3.665 1.00 26.05 A O +ATOM 1701 CB GLU A1046 18.383 18.124 3.298 1.00 22.32 A C +ATOM 1702 CG GLU A1046 18.689 19.377 2.539 1.00 20.67 A C +ATOM 1703 CD GLU A1046 20.074 19.240 1.996 1.00 23.25 A C +ATOM 1704 OE1 GLU A1046 20.194 18.588 0.910 1.00 24.16 A O +ATOM 1705 OE2 GLU A1046 21.017 19.753 2.699 1.00 21.42 A O1- +ATOM 1706 N LEU A1047 17.288 16.240 5.479 1.00 21.02 A N +ATOM 1707 CA LEU A1047 17.212 14.883 6.002 1.00 22.16 A C +ATOM 1708 C LEU A1047 15.751 14.491 6.286 1.00 24.71 A C +ATOM 1709 O LEU A1047 15.314 13.391 5.911 1.00 25.14 A O +ATOM 1710 CB LEU A1047 17.951 14.710 7.353 1.00 21.27 A C +ATOM 1711 CG LEU A1047 19.508 14.834 7.222 1.00 22.85 A C +ATOM 1712 CD1 LEU A1047 20.091 14.702 8.591 1.00 19.27 A C +ATOM 1713 CD2 LEU A1047 20.091 13.891 6.190 1.00 22.63 A C +ATOM 1714 N PHE A1048 15.045 15.403 6.941 1.00 27.30 A N +ATOM 1715 CA PHE A1048 13.660 15.084 7.354 1.00 27.08 A C +ATOM 1716 C PHE A1048 12.618 15.176 6.245 1.00 28.55 A C +ATOM 1717 O PHE A1048 11.466 14.725 6.465 1.00 29.94 A O +ATOM 1718 CB PHE A1048 13.298 15.813 8.658 1.00 26.22 A C +ATOM 1719 CG PHE A1048 13.869 15.101 9.878 1.00 27.61 A C +ATOM 1720 CD1 PHE A1048 15.228 15.260 10.241 1.00 25.37 A C +ATOM 1721 CD2 PHE A1048 13.107 14.152 10.550 1.00 25.66 A C +ATOM 1722 CE1 PHE A1048 15.778 14.508 11.262 1.00 27.31 A C +ATOM 1723 CE2 PHE A1048 13.645 13.423 11.614 1.00 27.28 A C +ATOM 1724 CZ PHE A1048 14.980 13.623 11.975 1.00 26.62 A C +ATOM 1725 N THR A1049 12.983 15.750 5.094 1.00 27.18 A N +ATOM 1726 CA THR A1049 12.144 15.707 3.882 1.00 30.16 A C +ATOM 1727 C THR A1049 12.524 14.512 2.965 1.00 31.22 A C +ATOM 1728 O THR A1049 11.973 14.357 1.863 1.00 30.82 A O +ATOM 1729 CB THR A1049 12.237 16.950 3.013 1.00 31.37 A C +ATOM 1730 CG2 THR A1049 11.693 18.188 3.752 1.00 32.00 A C +ATOM 1731 OG1 THR A1049 13.597 17.127 2.554 1.00 33.99 A O +ATOM 1732 N TYR A1050 13.493 13.721 3.411 1.00 30.39 A N +ATOM 1733 CA TYR A1050 13.959 12.490 2.694 1.00 32.32 A C +ATOM 1734 C TYR A1050 14.387 12.838 1.295 1.00 35.47 A C +ATOM 1735 O TYR A1050 14.246 12.016 0.363 1.00 32.24 A O +ATOM 1736 CB TYR A1050 12.860 11.420 2.697 1.00 36.82 A C +ATOM 1737 CG TYR A1050 12.793 10.791 4.043 1.00 38.60 A C +ATOM 1738 CD1 TYR A1050 13.661 9.765 4.369 1.00 39.98 A C +ATOM 1739 CD2 TYR A1050 11.922 11.259 5.017 1.00 38.48 A C +ATOM 1740 CE1 TYR A1050 13.651 9.188 5.637 1.00 42.20 A C +ATOM 1741 CE2 TYR A1050 11.899 10.673 6.294 1.00 40.04 A C +ATOM 1742 CZ TYR A1050 12.769 9.663 6.587 1.00 40.45 A C +ATOM 1743 OH TYR A1050 12.769 9.068 7.825 1.00 47.35 A O +ATOM 1744 N ILE A1051 14.852 14.093 1.145 1.00 35.25 A N +ATOM 1745 CA ILE A1051 15.303 14.682 -0.135 1.00 36.43 A C +ATOM 1746 C ILE A1051 14.177 14.656 -1.185 1.00 44.10 A C +ATOM 1747 O ILE A1051 14.461 14.574 -2.377 1.00 44.45 A O +ATOM 1748 CB ILE A1051 16.601 13.965 -0.701 1.00 40.73 A C +ATOM 1749 CG1 ILE A1051 17.578 13.520 0.418 1.00 38.83 A C +ATOM 1750 CG2 ILE A1051 17.348 14.853 -1.705 1.00 44.15 A C +ATOM 1751 CD1 ILE A1051 18.063 14.667 1.259 1.00 39.98 A C +ATOM 1752 N GLU A1052 12.899 14.706 -0.784 1.00 41.31 A N +ATOM 1753 CA GLU A1052 11.828 14.844 -1.799 1.00 39.52 A C +ATOM 1754 C GLU A1052 12.034 16.121 -2.609 1.00 44.37 A C +ATOM 1755 O GLU A1052 12.058 17.239 -2.042 1.00 38.00 A O +ATOM 1756 CB GLU A1052 10.461 14.836 -1.133 1.00 42.92 A C +ATOM 1757 CG GLU A1052 9.303 14.626 -2.104 1.00 47.64 A C +ATOM 1758 CD GLU A1052 7.943 14.755 -1.445 1.00 52.11 A C +ATOM 1759 OE1 GLU A1052 7.877 14.620 -0.214 1.00 44.27 A O +ATOM 1760 OE2 GLU A1052 6.932 15.010 -2.150 1.00 56.69 A O1- +ATOM 1761 N LYS A1053 12.194 15.963 -3.932 1.00 48.80 A N +ATOM 1762 CA LYS A1053 12.620 17.074 -4.824 1.00 49.86 A C +ATOM 1763 C LYS A1053 11.658 18.284 -4.804 1.00 47.70 A C +ATOM 1764 O LYS A1053 12.107 19.445 -4.748 1.00 39.23 A O +ATOM 1765 CB LYS A1053 12.885 16.588 -6.271 1.00 63.02 A C +ATOM 1766 CG LYS A1053 13.081 17.722 -7.292 1.00 69.94 A C +ATOM 1767 CD LYS A1053 13.786 17.277 -8.570 1.00 75.79 A C +ATOM 1768 CE LYS A1053 14.842 18.301 -8.986 1.00 78.19 A C +ATOM 1769 NZ LYS A1053 15.912 17.696 -9.832 1.00 81.96 A N1+ +ATOM 1770 N SER A1054 10.351 18.012 -4.813 1.00 41.97 A N +ATOM 1771 CA SER A1054 9.353 19.091 -4.738 1.00 41.63 A C +ATOM 1772 C SER A1054 9.434 19.782 -3.377 1.00 41.36 A C +ATOM 1773 O SER A1054 8.816 20.853 -3.168 1.00 40.95 A O +ATOM 1774 CB SER A1054 7.916 18.552 -4.934 1.00 44.45 A C +ATOM 1775 OG SER A1054 7.611 17.553 -3.950 1.00 49.12 A O +ATOM 1776 N LYS A1055 10.160 19.167 -2.439 1.00 35.41 A N +ATOM 1777 CA LYS A1055 10.351 19.808 -1.132 1.00 40.57 A C +ATOM 1778 C LYS A1055 11.789 20.341 -0.800 1.00 36.41 A C +ATOM 1779 O LYS A1055 12.048 20.744 0.346 1.00 31.14 A O +ATOM 1780 CB LYS A1055 9.883 18.882 -0.030 1.00 35.71 A C +ATOM 1781 CG LYS A1055 8.445 18.377 -0.161 1.00 51.12 A C +ATOM 1782 CD LYS A1055 7.451 19.500 -0.437 1.00 51.51 A C +ATOM 1783 CE LYS A1055 6.032 19.119 -0.039 1.00 64.93 A C +ATOM 1784 NZ LYS A1055 5.785 17.661 -0.253 1.00 63.63 A N1+ +ATOM 1785 N SER A1056 12.674 20.356 -1.793 1.00 32.75 A N +ATOM 1786 CA SER A1056 14.045 20.723 -1.584 1.00 31.22 A C +ATOM 1787 C SER A1056 14.070 22.232 -1.206 1.00 28.22 A C +ATOM 1788 O SER A1056 13.144 22.993 -1.493 1.00 30.74 A O +ATOM 1789 CB SER A1056 14.857 20.410 -2.842 1.00 28.33 A C +ATOM 1790 OG SER A1056 14.556 21.361 -3.845 1.00 27.22 A O +ATOM 1791 N PRO A1057 15.138 22.664 -0.516 1.00 29.19 A N +ATOM 1792 CA PRO A1057 15.272 24.101 -0.218 1.00 26.14 A C +ATOM 1793 C PRO A1057 15.119 25.017 -1.463 1.00 25.83 A C +ATOM 1794 O PRO A1057 14.415 25.996 -1.385 1.00 28.26 A O +ATOM 1795 CB PRO A1057 16.658 24.200 0.473 1.00 25.97 A C +ATOM 1796 CG PRO A1057 16.785 22.800 1.116 1.00 26.01 A C +ATOM 1797 CD PRO A1057 16.205 21.846 0.096 1.00 24.67 A C +ATOM 1798 N PRO A1058 15.769 24.692 -2.613 1.00 25.09 A N +ATOM 1799 CA PRO A1058 15.536 25.556 -3.758 1.00 23.26 A C +ATOM 1800 C PRO A1058 14.057 25.546 -4.206 1.00 23.69 A C +ATOM 1801 O PRO A1058 13.541 26.618 -4.483 1.00 27.65 A O +ATOM 1802 CB PRO A1058 16.438 24.908 -4.846 1.00 23.99 A C +ATOM 1803 CG PRO A1058 17.639 24.452 -3.991 1.00 24.11 A C +ATOM 1804 CD PRO A1058 16.856 23.713 -2.909 1.00 23.17 A C +ATOM 1805 N ALA A1059 13.418 24.377 -4.242 1.00 24.22 A N +ATOM 1806 CA ALA A1059 12.007 24.351 -4.727 1.00 27.25 A C +ATOM 1807 C ALA A1059 11.127 25.142 -3.780 1.00 27.84 A C +ATOM 1808 O ALA A1059 10.256 25.890 -4.225 1.00 25.53 A O +ATOM 1809 CB ALA A1059 11.515 22.926 -4.833 1.00 27.69 A C +ATOM 1810 N GLU A1060 11.349 24.993 -2.468 1.00 25.20 A N +ATOM 1811 CA GLU A1060 10.476 25.665 -1.478 1.00 26.29 A C +ATOM 1812 C GLU A1060 10.746 27.149 -1.409 1.00 27.93 A C +ATOM 1813 O GLU A1060 9.796 27.938 -1.394 1.00 28.03 A O +ATOM 1814 CB GLU A1060 10.560 25.035 -0.084 1.00 25.80 A C +ATOM 1815 CG GLU A1060 10.095 23.593 -0.055 1.00 28.01 A C +ATOM 1816 CD GLU A1060 8.552 23.471 0.178 1.00 37.80 A C +ATOM 1817 OE1 GLU A1060 7.854 24.437 0.558 1.00 33.70 A O +ATOM 1818 OE2 GLU A1060 8.029 22.376 -0.017 1.00 48.66 A O1- +ATOM 1819 N PHE A1061 12.036 27.568 -1.447 1.00 24.04 A N +ATOM 1820 CA PHE A1061 12.277 28.999 -1.423 1.00 18.99 A C +ATOM 1821 C PHE A1061 11.764 29.683 -2.684 1.00 23.38 A C +ATOM 1822 O PHE A1061 11.315 30.841 -2.597 1.00 22.61 A O +ATOM 1823 CB PHE A1061 13.766 29.361 -1.235 1.00 19.58 A C +ATOM 1824 CG PHE A1061 14.205 29.303 0.240 1.00 22.24 A C +ATOM 1825 CD1 PHE A1061 13.568 30.076 1.197 1.00 21.41 A C +ATOM 1826 CD2 PHE A1061 15.261 28.487 0.652 1.00 23.00 A C +ATOM 1827 CE1 PHE A1061 13.986 30.055 2.548 1.00 24.14 A C +ATOM 1828 CE2 PHE A1061 15.677 28.465 1.994 1.00 22.27 A C +ATOM 1829 CZ PHE A1061 15.010 29.223 2.942 1.00 21.18 A C +ATOM 1830 N MET A1062 11.922 29.023 -3.831 1.00 24.61 A N +ATOM 1831 CA MET A1062 11.466 29.584 -5.110 1.00 27.27 A C +ATOM 1832 C MET A1062 9.947 29.747 -5.074 1.00 23.38 A C +ATOM 1833 O MET A1062 9.429 30.732 -5.547 1.00 24.96 A O +ATOM 1834 CB MET A1062 11.861 28.718 -6.290 1.00 26.21 A C +ATOM 1835 CG MET A1062 13.332 28.921 -6.713 1.00 24.25 A C +ATOM 1836 SD MET A1062 13.918 30.575 -6.887 1.00 26.03 A S +ATOM 1837 CE MET A1062 12.793 31.271 -8.209 1.00 25.16 A C +ATOM 1838 N ARG A1063 9.262 28.785 -4.506 1.00 23.59 A N +ATOM 1839 CA ARG A1063 7.825 28.968 -4.369 1.00 27.56 A C +ATOM 1840 C ARG A1063 7.470 30.181 -3.508 1.00 28.44 A C +ATOM 1841 O ARG A1063 6.734 31.070 -3.936 1.00 26.92 A O +ATOM 1842 CB ARG A1063 7.215 27.653 -3.927 1.00 30.03 A C +ATOM 1843 CG ARG A1063 5.737 27.670 -3.602 1.00 33.29 A C +ATOM 1844 CD ARG A1063 5.289 26.394 -2.891 1.00 35.10 A C +ATOM 1845 NE ARG A1063 5.872 26.184 -1.532 1.00 40.46 A N +ATOM 1846 CZ ARG A1063 5.589 26.876 -0.420 1.00 44.31 A C +ATOM 1847 NH1 ARG A1063 4.724 27.919 -0.426 1.00 39.95 A N1+ +ATOM 1848 NH2 ARG A1063 6.223 26.552 0.730 1.00 38.24 A N +ATOM 1849 N MET A1064 8.125 30.349 -2.361 1.00 27.23 A N +ATOM 1850 CA MET A1064 7.868 31.495 -1.511 1.00 22.44 A C +ATOM 1851 C MET A1064 8.218 32.841 -2.091 1.00 25.86 A C +ATOM 1852 O MET A1064 7.549 33.863 -1.778 1.00 24.65 A O +ATOM 1853 CB MET A1064 8.572 31.300 -0.138 1.00 25.77 A C +ATOM 1854 CG MET A1064 7.967 30.115 0.613 1.00 25.86 A C +ATOM 1855 SD MET A1064 8.708 29.945 2.273 1.00 28.77 A S +ATOM 1856 CE MET A1064 10.005 28.806 1.921 1.00 25.72 A C +ATOM 1857 N ILE A1065 9.257 32.952 -2.925 1.00 20.30 A N +ATOM 1858 CA ILE A1065 9.539 34.290 -3.472 1.00 21.33 A C +ATOM 1859 C ILE A1065 8.779 34.450 -4.804 1.00 20.52 A C +ATOM 1860 O ILE A1065 8.746 35.517 -5.310 1.00 24.84 A O +ATOM 1861 CB ILE A1065 11.043 34.616 -3.640 1.00 24.41 A C +ATOM 1862 CG1 ILE A1065 11.682 33.694 -4.724 1.00 23.04 A C +ATOM 1863 CG2 ILE A1065 11.774 34.521 -2.241 1.00 26.27 A C +ATOM 1864 CD1 ILE A1065 13.158 34.010 -5.029 1.00 22.11 A C +ATOM 1865 N GLY A1066 8.270 33.360 -5.360 1.00 23.39 A N +ATOM 1866 CA GLY A1066 7.590 33.392 -6.681 1.00 27.79 A C +ATOM 1867 C GLY A1066 8.559 32.811 -7.742 1.00 27.59 A C +ATOM 1868 O GLY A1066 9.728 33.285 -7.879 1.00 25.01 A O +ATOM 1869 N ASN A1067 8.135 31.785 -8.461 1.00 30.22 A N +ATOM 1870 CA ASN A1067 8.978 31.184 -9.530 1.00 29.77 A C +ATOM 1871 C ASN A1067 9.354 32.119 -10.707 1.00 29.70 A C +ATOM 1872 O ASN A1067 10.177 31.779 -11.564 1.00 30.76 A O +ATOM 1873 CB ASN A1067 8.316 29.946 -10.064 1.00 36.74 A C +ATOM 1874 CG ASN A1067 8.144 28.920 -9.004 1.00 39.70 A C +ATOM 1875 ND2 ASN A1067 6.956 28.781 -8.514 1.00 48.77 A N +ATOM 1876 OD1 ASN A1067 9.092 28.309 -8.591 1.00 42.93 A O +ATOM 1877 N ASP A1068 8.778 33.309 -10.751 1.00 28.41 A N +ATOM 1878 CA ASP A1068 9.138 34.263 -11.814 1.00 28.58 A C +ATOM 1879 C ASP A1068 10.448 34.972 -11.509 1.00 29.32 A C +ATOM 1880 O ASP A1068 10.983 35.689 -12.363 1.00 28.35 A O +ATOM 1881 CB ASP A1068 8.031 35.313 -11.931 1.00 32.40 A C +ATOM 1882 CG ASP A1068 7.697 35.938 -10.554 1.00 31.54 A C +ATOM 1883 OD1 ASP A1068 7.463 35.218 -9.605 1.00 34.02 A O +ATOM 1884 OD2 ASP A1068 7.755 37.129 -10.402 1.00 35.37 A O1- +ATOM 1885 N LYS A1069 10.969 34.839 -10.275 1.00 26.31 A N +ATOM 1886 CA LYS A1069 12.178 35.565 -9.932 1.00 23.17 A C +ATOM 1887 C LYS A1069 13.371 34.837 -10.538 1.00 21.83 A C +ATOM 1888 O LYS A1069 13.421 33.624 -10.505 1.00 23.88 A O +ATOM 1889 CB LYS A1069 12.381 35.706 -8.377 1.00 22.35 A C +ATOM 1890 CG LYS A1069 11.060 36.207 -7.732 1.00 24.08 A C +ATOM 1891 CD LYS A1069 10.637 37.570 -8.301 1.00 24.91 A C +ATOM 1892 CE LYS A1069 9.455 38.211 -7.491 1.00 27.13 A C +ATOM 1893 NZ LYS A1069 8.353 37.252 -7.283 1.00 29.57 A N1+ +ATOM 1894 N GLN A1070 14.312 35.610 -11.035 1.00 23.41 A N +ATOM 1895 CA GLN A1070 15.448 35.059 -11.818 1.00 25.31 A C +ATOM 1896 C GLN A1070 16.764 35.724 -11.472 1.00 22.25 A C +ATOM 1897 O GLN A1070 16.826 36.915 -11.154 1.00 23.86 A O +ATOM 1898 CB GLN A1070 15.165 35.291 -13.321 1.00 23.27 A C +ATOM 1899 CG GLN A1070 14.030 34.382 -13.838 1.00 25.75 A C +ATOM 1900 CD GLN A1070 13.856 34.479 -15.352 1.00 23.37 A C +ATOM 1901 NE2 GLN A1070 13.735 35.680 -15.821 1.00 19.95 A N +ATOM 1902 OE1 GLN A1070 13.813 33.470 -16.075 1.00 25.32 A O +ATOM 1903 N GLY A1071 17.858 34.991 -11.651 1.00 28.15 A N +ATOM 1904 CA GLY A1071 19.178 35.636 -11.438 1.00 24.54 A C +ATOM 1905 C GLY A1071 19.262 36.408 -10.128 1.00 28.73 A C +ATOM 1906 O GLY A1071 18.762 35.958 -9.040 1.00 24.53 A O +ATOM 1907 N GLN A1072 19.927 37.548 -10.201 1.00 26.08 A N +ATOM 1908 CA GLN A1072 20.178 38.342 -8.976 1.00 28.77 A C +ATOM 1909 C GLN A1072 18.890 38.753 -8.201 1.00 31.38 A C +ATOM 1910 O GLN A1072 18.972 38.930 -7.003 1.00 26.37 A O +ATOM 1911 CB GLN A1072 21.036 39.564 -9.258 1.00 30.71 A C +ATOM 1912 CG GLN A1072 20.331 40.578 -10.150 1.00 38.51 A C +ATOM 1913 CD GLN A1072 21.259 41.719 -10.546 1.00 51.44 A C +ATOM 1914 NE2 GLN A1072 21.933 42.341 -9.547 1.00 56.07 A N +ATOM 1915 OE1 GLN A1072 21.386 42.033 -11.733 1.00 56.47 A O +ATOM 1916 N MET A1073 17.726 38.847 -8.872 1.00 27.58 A N +ATOM 1917 CA MET A1073 16.425 39.029 -8.174 1.00 27.59 A C +ATOM 1918 C MET A1073 16.056 37.949 -7.194 1.00 25.35 A C +ATOM 1919 O MET A1073 15.319 38.221 -6.226 1.00 30.48 A O +ATOM 1920 CB MET A1073 15.268 39.239 -9.179 1.00 32.05 A C +ATOM 1921 CG MET A1073 15.455 40.556 -9.926 1.00 31.11 A C +ATOM 1922 SD MET A1073 15.848 42.004 -8.878 1.00 47.15 A S +ATOM 1923 CE MET A1073 14.334 42.184 -7.929 1.00 41.05 A C +ATOM 1924 N ILE A1074 16.444 36.688 -7.477 1.00 22.19 A N +ATOM 1925 CA ILE A1074 16.311 35.649 -6.457 1.00 25.97 A C +ATOM 1926 C ILE A1074 16.945 36.031 -5.120 1.00 27.61 A C +ATOM 1927 O ILE A1074 16.279 35.936 -4.065 1.00 25.95 A O +ATOM 1928 CB ILE A1074 16.824 34.278 -6.932 1.00 22.97 A C +ATOM 1929 CG1 ILE A1074 16.058 33.847 -8.192 1.00 21.81 A C +ATOM 1930 CG2 ILE A1074 16.822 33.268 -5.775 1.00 22.13 A C +ATOM 1931 CD1 ILE A1074 16.611 32.573 -8.900 1.00 22.58 A C +ATOM 1932 N VAL A1075 18.194 36.486 -5.179 1.00 27.11 A N +ATOM 1933 CA VAL A1075 18.949 36.878 -3.975 1.00 25.63 A C +ATOM 1934 C VAL A1075 18.263 38.097 -3.305 1.00 27.60 A C +ATOM 1935 O VAL A1075 18.034 38.088 -2.089 1.00 24.93 A O +ATOM 1936 CB VAL A1075 20.419 37.215 -4.322 1.00 23.16 A C +ATOM 1937 CG1 VAL A1075 21.193 37.575 -3.066 1.00 23.76 A C +ATOM 1938 CG2 VAL A1075 21.080 35.992 -5.033 1.00 26.61 A C +ATOM 1939 N PHE A1076 17.881 39.111 -4.091 1.00 29.65 A N +ATOM 1940 CA PHE A1076 17.082 40.223 -3.556 1.00 29.89 A C +ATOM 1941 C PHE A1076 15.856 39.749 -2.802 1.00 30.40 A C +ATOM 1942 O PHE A1076 15.682 40.147 -1.641 1.00 24.34 A O +ATOM 1943 CB PHE A1076 16.665 41.236 -4.640 1.00 36.64 A C +ATOM 1944 CG PHE A1076 15.712 42.323 -4.138 1.00 38.13 A C +ATOM 1945 CD1 PHE A1076 16.204 43.496 -3.499 1.00 40.25 A C +ATOM 1946 CD2 PHE A1076 14.339 42.187 -4.273 1.00 38.26 A C +ATOM 1947 CE1 PHE A1076 15.331 44.488 -3.037 1.00 43.31 A C +ATOM 1948 CE2 PHE A1076 13.458 43.182 -3.820 1.00 37.78 A C +ATOM 1949 CZ PHE A1076 13.958 44.339 -3.205 1.00 41.71 A C +ATOM 1950 N HIS A1077 15.013 38.910 -3.431 1.00 27.40 A N +ATOM 1951 CA HIS A1077 13.756 38.472 -2.783 1.00 26.78 A C +ATOM 1952 C HIS A1077 13.936 37.484 -1.694 1.00 25.30 A C +ATOM 1953 O HIS A1077 13.199 37.509 -0.692 1.00 25.51 A O +ATOM 1954 CB HIS A1077 12.747 37.940 -3.820 1.00 28.63 A C +ATOM 1955 CG HIS A1077 12.203 39.033 -4.696 1.00 31.72 A C +ATOM 1956 CD2 HIS A1077 11.188 39.984 -4.455 1.00 32.81 A C +ATOM 1957 ND1 HIS A1077 12.749 39.355 -5.905 1.00 35.11 A N +ATOM 1958 CE1 HIS A1077 12.082 40.428 -6.415 1.00 33.23 A C +ATOM 1959 NE2 HIS A1077 11.154 40.814 -5.533 1.00 33.13 A N +ATOM 1960 N LEU A1078 14.954 36.620 -1.823 1.00 22.10 A N +ATOM 1961 CA LEU A1078 15.331 35.712 -0.725 1.00 24.42 A C +ATOM 1962 C LEU A1078 15.720 36.483 0.560 1.00 26.15 A C +ATOM 1963 O LEU A1078 15.274 36.074 1.621 1.00 24.92 A O +ATOM 1964 CB LEU A1078 16.448 34.732 -1.175 1.00 23.71 A C +ATOM 1965 CG LEU A1078 16.962 33.686 -0.180 1.00 24.42 A C +ATOM 1966 CD1 LEU A1078 15.766 32.875 0.395 1.00 21.40 A C +ATOM 1967 CD2 LEU A1078 18.019 32.710 -0.804 1.00 21.42 A C +ATOM 1968 N ILE A1079 16.535 37.547 0.431 1.00 22.54 A N +ATOM 1969 CA ILE A1079 16.954 38.414 1.596 1.00 29.04 A C +ATOM 1970 C ILE A1079 15.703 39.003 2.271 1.00 32.15 A C +ATOM 1971 O ILE A1079 15.497 38.910 3.502 1.00 27.95 A O +ATOM 1972 CB ILE A1079 17.905 39.523 1.141 1.00 28.06 A C +ATOM 1973 CG1 ILE A1079 19.297 38.934 0.724 1.00 29.31 A C +ATOM 1974 CG2 ILE A1079 18.036 40.647 2.173 1.00 25.64 A C +ATOM 1975 CD1 ILE A1079 20.187 39.947 0.018 1.00 26.54 A C +ATOM 1976 N GLU A1080 14.804 39.487 1.425 1.00 25.12 A N +ATOM 1977 CA GLU A1080 13.542 40.149 1.942 1.00 28.98 A C +ATOM 1978 C GLU A1080 12.722 39.115 2.641 1.00 23.82 A C +ATOM 1979 O GLU A1080 12.240 39.355 3.750 1.00 27.56 A O +ATOM 1980 CB GLU A1080 12.710 40.837 0.817 1.00 28.86 A C +ATOM 1981 CG GLU A1080 13.449 42.037 0.238 1.00 41.54 A C +ATOM 1982 CD GLU A1080 13.856 42.996 1.368 1.00 50.00 A C +ATOM 1983 OE1 GLU A1080 12.938 43.356 2.146 1.00 45.57 A O +ATOM 1984 OE2 GLU A1080 15.073 43.317 1.550 1.00 48.58 A O1- +ATOM 1985 N LEU A1081 12.568 37.959 2.018 1.00 22.54 A N +ATOM 1986 CA LEU A1081 11.837 36.863 2.645 1.00 23.42 A C +ATOM 1987 C LEU A1081 12.379 36.476 4.035 1.00 24.85 A C +ATOM 1988 O LEU A1081 11.612 36.454 5.020 1.00 23.79 A O +ATOM 1989 CB LEU A1081 11.767 35.607 1.743 1.00 24.23 A C +ATOM 1990 CG LEU A1081 11.048 34.351 2.297 1.00 24.38 A C +ATOM 1991 CD1 LEU A1081 9.498 34.539 2.318 1.00 24.01 A C +ATOM 1992 CD2 LEU A1081 11.334 33.073 1.500 1.00 25.94 A C +ATOM 1993 N LEU A1082 13.672 36.101 4.077 1.00 23.86 A N +ATOM 1994 CA LEU A1082 14.350 35.755 5.364 1.00 24.43 A C +ATOM 1995 C LEU A1082 14.288 36.866 6.414 1.00 23.38 A C +ATOM 1996 O LEU A1082 14.078 36.580 7.604 1.00 24.77 A O +ATOM 1997 CB LEU A1082 15.829 35.410 5.126 1.00 24.28 A C +ATOM 1998 CG LEU A1082 16.032 34.165 4.249 1.00 24.68 A C +ATOM 1999 CD1 LEU A1082 17.568 33.989 3.991 1.00 23.58 A C +ATOM 2000 CD2 LEU A1082 15.321 32.937 4.744 1.00 20.35 A C +ATOM 2001 N LYS A1083 14.486 38.122 5.993 1.00 22.83 A N +ATOM 2002 CA LYS A1083 14.356 39.253 6.948 1.00 26.94 A C +ATOM 2003 C LYS A1083 12.966 39.400 7.535 1.00 29.15 A C +ATOM 2004 O LYS A1083 12.842 39.880 8.655 1.00 29.00 A O +ATOM 2005 CB LYS A1083 14.707 40.589 6.301 1.00 29.88 A C +ATOM 2006 CG LYS A1083 16.185 40.752 5.985 1.00 38.33 A C +ATOM 2007 CD LYS A1083 16.430 42.124 5.335 1.00 44.59 A C +ATOM 2008 CE LYS A1083 17.895 42.549 5.478 1.00 56.90 A C +ATOM 2009 NZ LYS A1083 18.180 43.745 4.623 1.00 61.72 A N1+ +ATOM 2010 N ASN A1084 11.947 38.924 6.811 1.00 30.55 A N +ATOM 2011 CA ASN A1084 10.538 38.902 7.276 1.00 30.23 A C +ATOM 2012 C ASN A1084 10.044 37.607 7.884 1.00 29.10 A C +ATOM 2013 O ASN A1084 8.862 37.369 7.922 1.00 28.30 A O +ATOM 2014 CB ASN A1084 9.654 39.346 6.124 1.00 35.91 A C +ATOM 2015 CG ASN A1084 9.733 40.827 5.958 1.00 44.01 A C +ATOM 2016 ND2 ASN A1084 10.431 41.292 4.915 1.00 40.70 A N +ATOM 2017 OD1 ASN A1084 9.231 41.570 6.821 1.00 47.96 A O +ATOM 2018 N ASN A1085 10.963 36.774 8.358 1.00 29.65 A N +ATOM 2019 CA ASN A1085 10.696 35.466 8.960 1.00 27.97 A C +ATOM 2020 C ASN A1085 10.160 34.422 8.068 1.00 26.72 A C +ATOM 2021 O ASN A1085 9.658 33.420 8.585 1.00 26.49 A O +ATOM 2022 CB ASN A1085 9.748 35.569 10.170 1.00 35.43 A C +ATOM 2023 CG ASN A1085 10.342 36.412 11.226 1.00 46.33 A C +ATOM 2024 ND2 ASN A1085 9.916 37.678 11.291 1.00 52.72 A N +ATOM 2025 OD1 ASN A1085 11.262 35.973 11.910 1.00 53.41 A O +ATOM 2026 N GLY A1086 10.248 34.588 6.757 1.00 25.24 A N +ATOM 2027 CA GLY A1086 9.822 33.475 5.911 1.00 24.13 A C +ATOM 2028 C GLY A1086 10.858 32.360 6.116 1.00 24.58 A C +ATOM 2029 O GLY A1086 12.067 32.655 6.216 1.00 26.21 A O +ATOM 2030 N ARG A1087 10.433 31.105 6.203 1.00 26.97 A N +ATOM 2031 CA ARG A1087 11.350 30.009 6.521 1.00 25.52 A C +ATOM 2032 C ARG A1087 10.814 28.810 5.796 1.00 29.03 A C +ATOM 2033 O ARG A1087 9.597 28.749 5.437 1.00 28.50 A O +ATOM 2034 CB ARG A1087 11.389 29.716 8.072 1.00 26.94 A C +ATOM 2035 CG ARG A1087 12.016 30.811 8.937 1.00 27.33 A C +ATOM 2036 CD ARG A1087 13.549 30.930 8.730 1.00 23.82 A C +ATOM 2037 NE ARG A1087 14.205 31.900 9.594 1.00 24.44 A N +ATOM 2038 CZ ARG A1087 14.364 33.181 9.306 1.00 26.03 A C +ATOM 2039 NH1 ARG A1087 13.934 33.672 8.137 1.00 26.25 A N1+ +ATOM 2040 NH2 ARG A1087 15.041 33.970 10.116 1.00 25.20 A N +ATOM 2041 N LEU A1088 11.699 27.850 5.505 1.00 26.57 A N +ATOM 2042 CA LEU A1088 11.245 26.526 5.092 1.00 23.61 A C +ATOM 2043 C LEU A1088 10.200 25.909 6.061 1.00 28.43 A C +ATOM 2044 O LEU A1088 10.291 26.063 7.287 1.00 25.04 A O +ATOM 2045 CB LEU A1088 12.461 25.566 4.961 1.00 24.66 A C +ATOM 2046 CG LEU A1088 13.503 25.986 3.897 1.00 21.32 A C +ATOM 2047 CD1 LEU A1088 14.742 25.129 4.172 1.00 23.75 A C +ATOM 2048 CD2 LEU A1088 12.936 25.725 2.499 1.00 21.83 A C +ATOM 2049 N PRO A1089 9.257 25.138 5.514 1.00 30.61 A N +ATOM 2050 CA PRO A1089 8.183 24.557 6.312 1.00 30.91 A C +ATOM 2051 C PRO A1089 8.633 23.361 7.149 1.00 34.93 A C +ATOM 2052 O PRO A1089 9.632 22.666 6.818 1.00 31.65 A O +ATOM 2053 CB PRO A1089 7.196 24.068 5.254 1.00 29.42 A C +ATOM 2054 CG PRO A1089 8.006 23.884 4.040 1.00 28.87 A C +ATOM 2055 CD PRO A1089 9.007 24.984 4.060 1.00 29.00 A C +ATOM 2056 N ARG A1090 7.872 23.073 8.199 1.00 31.56 A N +ATOM 2057 CA ARG A1090 8.100 21.855 8.936 1.00 31.44 A C +ATOM 2058 C ARG A1090 7.948 20.628 8.030 1.00 33.92 A C +ATOM 2059 O ARG A1090 6.875 20.430 7.454 1.00 34.91 A O +ATOM 2060 CB ARG A1090 7.107 21.766 10.077 1.00 35.78 A C +ATOM 2061 CG ARG A1090 7.359 20.570 10.976 1.00 39.80 A C +ATOM 2062 CD ARG A1090 6.583 20.740 12.272 1.00 47.48 A C +ATOM 2063 NE ARG A1090 5.980 19.507 12.672 1.00 52.51 A N +ATOM 2064 CZ ARG A1090 5.840 19.122 13.929 1.00 56.01 A C +ATOM 2065 NH1 ARG A1090 6.258 19.886 14.926 1.00 57.08 A N1+ +ATOM 2066 NH2 ARG A1090 5.276 17.949 14.167 1.00 63.06 A N +ATOM 2067 N PRO A1091 9.009 19.799 7.880 1.00 33.58 A N +ATOM 2068 CA PRO A1091 8.803 18.591 7.057 1.00 34.82 A C +ATOM 2069 C PRO A1091 7.675 17.693 7.617 1.00 37.69 A C +ATOM 2070 O PRO A1091 7.574 17.499 8.826 1.00 36.90 A O +ATOM 2071 CB PRO A1091 10.131 17.860 7.180 1.00 37.26 A C +ATOM 2072 CG PRO A1091 11.131 18.963 7.393 1.00 35.44 A C +ATOM 2073 CD PRO A1091 10.415 19.930 8.311 1.00 34.25 A C +ATOM 2074 N ASP A1092 6.881 17.122 6.720 1.00 41.07 A N +ATOM 2075 CA ASP A1092 5.812 16.210 7.107 1.00 47.16 A C +ATOM 2076 C ASP A1092 6.284 15.096 7.987 1.00 42.18 A C +ATOM 2077 O ASP A1092 7.227 14.451 7.653 1.00 39.44 A O +ATOM 2078 CB ASP A1092 5.111 15.634 5.899 1.00 56.47 A C +ATOM 2079 CG ASP A1092 3.640 15.431 6.170 1.00 72.16 A C +ATOM 2080 OD1 ASP A1092 3.299 14.581 7.041 1.00 69.98 A O +ATOM 2081 OD2 ASP A1092 2.831 16.170 5.558 1.00 84.52 A O1- +ATOM 2082 N GLY A1093 5.652 14.922 9.149 1.00 43.17 A N +ATOM 2083 CA GLY A1093 6.014 13.872 10.106 1.00 37.66 A C +ATOM 2084 C GLY A1093 7.268 14.156 10.906 1.00 43.01 A C +ATOM 2085 O GLY A1093 7.715 13.311 11.658 1.00 40.07 A O +ATOM 2086 N CYS A1094 7.848 15.339 10.755 1.00 36.26 A N +ATOM 2087 CA CYS A1094 9.000 15.708 11.559 1.00 40.23 A C +ATOM 2088 C CYS A1094 8.676 15.830 13.047 1.00 45.18 A C +ATOM 2089 O CYS A1094 7.747 16.543 13.405 1.00 51.14 A O +ATOM 2090 CB CYS A1094 9.542 17.053 11.047 1.00 38.20 A C +ATOM 2091 SG CYS A1094 11.110 17.660 11.744 1.00 36.91 A S +ATOM 2092 N PRO A1095 9.473 15.194 13.921 1.00 45.19 A N +ATOM 2093 CA PRO A1095 9.355 15.466 15.364 1.00 44.71 A C +ATOM 2094 C PRO A1095 9.547 16.946 15.768 1.00 49.95 A C +ATOM 2095 O PRO A1095 10.353 17.724 15.165 1.00 39.94 A O +ATOM 2096 CB PRO A1095 10.459 14.601 16.003 1.00 43.00 A C +ATOM 2097 CG PRO A1095 10.848 13.618 14.962 1.00 48.56 A C +ATOM 2098 CD PRO A1095 10.602 14.292 13.628 1.00 43.51 A C +ATOM 2099 N ASP A1096 8.826 17.320 16.821 1.00 44.76 A N +ATOM 2100 CA ASP A1096 8.662 18.715 17.187 1.00 47.68 A C +ATOM 2101 C ASP A1096 9.974 19.302 17.529 1.00 39.14 A C +ATOM 2102 O ASP A1096 10.251 20.434 17.106 1.00 34.21 A O +ATOM 2103 CB ASP A1096 7.794 18.861 18.452 1.00 60.96 A C +ATOM 2104 CG ASP A1096 6.392 18.368 18.246 1.00 66.46 A C +ATOM 2105 OD1 ASP A1096 5.668 18.984 17.432 1.00 68.60 A O +ATOM 2106 OD2 ASP A1096 6.028 17.364 18.905 1.00 75.70 A O1- +ATOM 2107 N GLU A1097 10.704 18.532 18.351 1.00 34.18 A N +ATOM 2108 CA GLU A1097 11.996 18.873 18.869 1.00 41.70 A C +ATOM 2109 C GLU A1097 13.011 19.066 17.764 1.00 35.04 A C +ATOM 2110 O GLU A1097 13.978 19.828 17.948 1.00 34.18 A O +ATOM 2111 CB GLU A1097 12.510 17.783 19.781 1.00 43.32 A C +ATOM 2112 CG GLU A1097 12.687 18.278 21.198 1.00 53.25 A C +ATOM 2113 CD GLU A1097 12.946 17.146 22.176 1.00 59.05 A C +ATOM 2114 OE1 GLU A1097 12.697 15.977 21.806 1.00 54.89 A O +ATOM 2115 OE2 GLU A1097 13.389 17.428 23.312 1.00 57.70 A O1- +ATOM 2116 N ILE A1098 12.776 18.406 16.628 1.00 37.05 A N +ATOM 2117 CA ILE A1098 13.732 18.501 15.482 1.00 32.61 A C +ATOM 2118 C ILE A1098 13.408 19.737 14.732 1.00 31.98 A C +ATOM 2119 O ILE A1098 14.321 20.471 14.357 1.00 29.80 A O +ATOM 2120 CB ILE A1098 13.704 17.264 14.544 1.00 33.34 A C +ATOM 2121 CG1 ILE A1098 13.947 15.997 15.345 1.00 32.51 A C +ATOM 2122 CG2 ILE A1098 14.730 17.439 13.401 1.00 27.33 A C +ATOM 2123 CD1 ILE A1098 15.229 16.023 16.126 1.00 38.04 A C +ATOM 2124 N TYR A1099 12.102 20.015 14.511 1.00 32.31 A N +ATOM 2125 CA TYR A1099 11.736 21.311 13.914 1.00 32.12 A C +ATOM 2126 C TYR A1099 12.197 22.471 14.772 1.00 31.92 A C +ATOM 2127 O TYR A1099 12.582 23.475 14.212 1.00 28.35 A O +ATOM 2128 CB TYR A1099 10.204 21.475 13.482 1.00 33.90 A C +ATOM 2129 CG TYR A1099 9.924 22.703 12.577 1.00 36.61 A C +ATOM 2130 CD1 TYR A1099 10.531 22.790 11.355 1.00 43.09 A C +ATOM 2131 CD2 TYR A1099 9.033 23.748 12.925 1.00 42.24 A C +ATOM 2132 CE1 TYR A1099 10.337 23.869 10.502 1.00 49.00 A C +ATOM 2133 CE2 TYR A1099 8.794 24.856 12.045 1.00 39.91 A C +ATOM 2134 CZ TYR A1099 9.475 24.901 10.819 1.00 50.00 A C +ATOM 2135 OH TYR A1099 9.443 25.921 9.852 1.00 46.33 A O +ATOM 2136 N MET A1100 12.114 22.388 16.106 1.00 30.24 A N +ATOM 2137 CA MET A1100 12.540 23.498 16.950 1.00 31.15 A C +ATOM 2138 C MET A1100 14.042 23.810 16.732 1.00 29.41 A C +ATOM 2139 O MET A1100 14.483 25.004 16.698 1.00 28.94 A O +ATOM 2140 CB MET A1100 12.275 23.176 18.429 1.00 35.42 A C +ATOM 2141 CG MET A1100 12.853 24.145 19.458 1.00 42.59 A C +ATOM 2142 SD MET A1100 14.635 24.000 19.958 1.00 57.83 A S +ATOM 2143 CE MET A1100 14.738 22.386 20.825 1.00 43.08 A C +ATOM 2144 N ILE A1101 14.821 22.751 16.601 1.00 28.61 A N +ATOM 2145 CA ILE A1101 16.289 22.917 16.363 1.00 26.79 A C +ATOM 2146 C ILE A1101 16.522 23.615 15.016 1.00 25.97 A C +ATOM 2147 O ILE A1101 17.302 24.578 14.952 1.00 27.30 A O +ATOM 2148 CB ILE A1101 17.017 21.568 16.425 1.00 30.21 A C +ATOM 2149 CG1 ILE A1101 16.989 21.040 17.875 1.00 38.30 A C +ATOM 2150 CG2 ILE A1101 18.466 21.691 15.860 1.00 28.06 A C +ATOM 2151 CD1 ILE A1101 17.559 19.645 18.124 1.00 38.15 A C +ATOM 2152 N MET A1102 15.867 23.184 13.937 1.00 27.67 A N +ATOM 2153 CA MET A1102 16.113 23.871 12.619 1.00 26.23 A C +ATOM 2154 C MET A1102 15.791 25.313 12.775 1.00 24.91 A C +ATOM 2155 O MET A1102 16.547 26.241 12.388 1.00 24.28 A O +ATOM 2156 CB MET A1102 15.161 23.353 11.500 1.00 25.39 A C +ATOM 2157 CG MET A1102 15.171 21.903 11.167 1.00 31.52 A C +ATOM 2158 SD MET A1102 13.770 21.560 10.005 1.00 30.28 A S +ATOM 2159 CE MET A1102 13.779 19.850 10.435 1.00 23.95 A C +ATOM 2160 N THR A1103 14.619 25.577 13.385 1.00 26.85 A N +ATOM 2161 CA THR A1103 14.248 26.993 13.442 1.00 24.12 A C +ATOM 2162 C THR A1103 15.138 27.798 14.296 1.00 24.88 A C +ATOM 2163 O THR A1103 15.375 28.977 13.986 1.00 24.48 A O +ATOM 2164 CB THR A1103 12.758 27.196 13.876 1.00 26.60 A C +ATOM 2165 CG2 THR A1103 11.832 26.607 12.863 1.00 27.23 A C +ATOM 2166 OG1 THR A1103 12.545 26.487 15.065 1.00 31.68 A O +ATOM 2167 N GLU A1104 15.682 27.205 15.355 1.00 24.38 A N +ATOM 2168 CA GLU A1104 16.668 27.937 16.138 1.00 26.92 A C +ATOM 2169 C GLU A1104 17.987 28.183 15.368 1.00 25.03 A C +ATOM 2170 O GLU A1104 18.661 29.183 15.594 1.00 21.35 A O +ATOM 2171 CB GLU A1104 16.962 27.147 17.401 1.00 29.35 A C +ATOM 2172 CG GLU A1104 17.526 27.989 18.500 1.00 52.16 A C +ATOM 2173 CD GLU A1104 17.754 27.200 19.784 1.00 63.82 A C +ATOM 2174 OE1 GLU A1104 17.106 26.145 19.964 1.00 70.70 A O +ATOM 2175 OE2 GLU A1104 18.575 27.644 20.610 1.00 68.69 A O1- +ATOM 2176 N CYS A1105 18.392 27.212 14.538 1.00 23.03 A N +ATOM 2177 CA CYS A1105 19.565 27.487 13.638 1.00 26.69 A C +ATOM 2178 C CYS A1105 19.241 28.582 12.638 1.00 21.72 A C +ATOM 2179 O CYS A1105 20.128 29.277 12.190 1.00 23.32 A O +ATOM 2180 CB CYS A1105 19.954 26.223 12.881 1.00 24.55 A C +ATOM 2181 SG CYS A1105 20.447 24.822 13.900 1.00 24.51 A S +ATOM 2182 N TRP A1106 17.962 28.720 12.236 1.00 22.40 A N +ATOM 2183 CA TRP A1106 17.620 29.818 11.318 1.00 24.76 A C +ATOM 2184 C TRP A1106 17.248 31.119 11.975 1.00 26.80 A C +ATOM 2185 O TRP A1106 16.344 31.829 11.519 1.00 27.52 A O +ATOM 2186 CB TRP A1106 16.493 29.425 10.365 1.00 22.74 A C +ATOM 2187 CG TRP A1106 16.729 28.150 9.606 1.00 23.54 A C +ATOM 2188 CD1 TRP A1106 17.946 27.657 9.091 1.00 24.22 A C +ATOM 2189 CD2 TRP A1106 15.727 27.117 9.299 1.00 24.07 A C +ATOM 2190 CE2 TRP A1106 16.445 26.052 8.564 1.00 22.70 A C +ATOM 2191 CE3 TRP A1106 14.322 26.999 9.486 1.00 23.15 A C +ATOM 2192 NE1 TRP A1106 17.766 26.414 8.509 1.00 23.84 A N +ATOM 2193 CZ2 TRP A1106 15.777 24.926 8.057 1.00 25.06 A C +ATOM 2194 CZ3 TRP A1106 13.686 25.856 9.011 1.00 21.96 A C +ATOM 2195 CH2 TRP A1106 14.391 24.831 8.324 1.00 23.89 A C +ATOM 2196 N ASN A1107 17.895 31.457 13.090 1.00 31.40 A N +ATOM 2197 CA ASN A1107 17.732 32.778 13.680 1.00 29.85 A C +ATOM 2198 C ASN A1107 18.388 33.896 12.881 1.00 33.39 A C +ATOM 2199 O ASN A1107 19.552 33.777 12.481 1.00 27.89 A O +ATOM 2200 CB ASN A1107 18.381 32.787 15.045 1.00 36.41 A C +ATOM 2201 CG ASN A1107 17.397 32.961 16.141 1.00 45.22 A C +ATOM 2202 ND2 ASN A1107 17.265 34.206 16.586 1.00 51.94 A N +ATOM 2203 OD1 ASN A1107 16.781 31.994 16.617 1.00 50.36 A O +ATOM 2204 N ASN A1108 17.688 35.032 12.730 1.00 26.29 A N +ATOM 2205 CA ASN A1108 18.280 36.149 12.023 1.00 31.38 A C +ATOM 2206 C ASN A1108 19.469 36.667 12.840 1.00 31.64 A C +ATOM 2207 O ASN A1108 20.503 36.980 12.265 1.00 29.53 A O +ATOM 2208 CB ASN A1108 17.247 37.250 11.703 1.00 35.31 A C +ATOM 2209 CG ASN A1108 16.357 36.874 10.514 1.00 36.37 A C +ATOM 2210 ND2 ASN A1108 15.197 37.489 10.425 1.00 33.41 A N +ATOM 2211 OD1 ASN A1108 16.703 36.005 9.708 1.00 34.58 A O +ATOM 2212 N ASN A1109 19.341 36.633 14.174 1.00 27.26 A N +ATOM 2213 CA ASN A1109 20.357 37.169 15.050 1.00 29.67 A C +ATOM 2214 C ASN A1109 21.439 36.136 15.120 1.00 27.69 A C +ATOM 2215 O ASN A1109 21.256 35.032 15.670 1.00 29.37 A O +ATOM 2216 CB ASN A1109 19.826 37.511 16.438 1.00 31.48 A C +ATOM 2217 CG ASN A1109 20.912 38.116 17.360 1.00 43.30 A C +ATOM 2218 ND2 ASN A1109 20.474 38.965 18.291 1.00 50.37 A N +ATOM 2219 OD1 ASN A1109 22.108 37.820 17.259 1.00 44.76 A O +ATOM 2220 N VAL A1110 22.584 36.495 14.555 1.00 28.33 A N +ATOM 2221 CA VAL A1110 23.781 35.585 14.558 1.00 33.92 A C +ATOM 2222 C VAL A1110 24.068 34.978 15.952 1.00 32.41 A C +ATOM 2223 O VAL A1110 24.215 33.716 16.118 1.00 30.99 A O +ATOM 2224 CB VAL A1110 24.972 36.291 13.896 1.00 38.34 A C +ATOM 2225 CG1 VAL A1110 26.230 35.483 13.989 1.00 47.49 A C +ATOM 2226 CG2 VAL A1110 24.659 36.502 12.424 1.00 39.24 A C +ATOM 2227 N ASN A1111 24.048 35.827 16.976 1.00 32.53 A N +ATOM 2228 CA ASN A1111 24.342 35.378 18.342 1.00 34.83 A C +ATOM 2229 C ASN A1111 23.376 34.466 18.968 1.00 36.68 A C +ATOM 2230 O ASN A1111 23.706 33.828 19.939 1.00 40.10 A O +ATOM 2231 CB ASN A1111 24.565 36.563 19.290 1.00 37.18 A C +ATOM 2232 CG ASN A1111 25.785 37.321 18.926 1.00 41.93 A C +ATOM 2233 ND2 ASN A1111 25.682 38.642 18.939 1.00 53.57 A N +ATOM 2234 OD1 ASN A1111 26.815 36.725 18.565 1.00 55.98 A O +ATOM 2235 N GLN A1112 22.163 34.406 18.441 1.00 35.12 A N +ATOM 2236 CA GLN A1112 21.181 33.496 18.967 1.00 32.95 A C +ATOM 2237 C GLN A1112 21.122 32.137 18.353 1.00 33.05 A C +ATOM 2238 O GLN A1112 20.284 31.338 18.748 1.00 33.62 A O +ATOM 2239 CB GLN A1112 19.804 34.124 18.847 1.00 40.89 A C +ATOM 2240 CG GLN A1112 19.728 35.445 19.572 1.00 42.88 A C +ATOM 2241 CD GLN A1112 18.299 35.796 19.867 1.00 50.53 A C +ATOM 2242 NE2 GLN A1112 17.986 35.950 21.164 1.00 50.44 A N +ATOM 2243 OE1 GLN A1112 17.459 35.906 18.939 1.00 43.86 A O +ATOM 2244 N ARG A1113 21.952 31.846 17.357 1.00 26.73 A N +ATOM 2245 CA ARG A1113 21.991 30.494 16.818 1.00 26.57 A C +ATOM 2246 C ARG A1113 22.715 29.622 17.799 1.00 26.34 A C +ATOM 2247 O ARG A1113 23.665 30.083 18.442 1.00 26.17 A O +ATOM 2248 CB ARG A1113 22.713 30.500 15.447 1.00 23.41 A C +ATOM 2249 CG ARG A1113 21.916 31.359 14.489 1.00 23.01 A C +ATOM 2250 CD ARG A1113 22.567 31.408 13.096 1.00 23.28 A C +ATOM 2251 NE ARG A1113 22.000 32.537 12.356 1.00 24.21 A N +ATOM 2252 CZ ARG A1113 22.631 33.189 11.391 1.00 26.07 A C +ATOM 2253 NH1 ARG A1113 23.905 32.847 11.050 1.00 22.81 A N1+ +ATOM 2254 NH2 ARG A1113 22.031 34.219 10.847 1.00 24.77 A N +ATOM 2255 N PRO A1114 22.303 28.356 17.940 1.00 24.94 A N +ATOM 2256 CA PRO A1114 23.040 27.489 18.861 1.00 24.20 A C +ATOM 2257 C PRO A1114 24.463 27.159 18.415 1.00 23.86 A C +ATOM 2258 O PRO A1114 24.801 27.340 17.237 1.00 23.10 A O +ATOM 2259 CB PRO A1114 22.280 26.165 18.812 1.00 25.29 A C +ATOM 2260 CG PRO A1114 21.366 26.261 17.597 1.00 24.42 A C +ATOM 2261 CD PRO A1114 21.093 27.718 17.403 1.00 27.45 A C +ATOM 2262 N SER A1115 25.274 26.639 19.337 1.00 22.01 A N +ATOM 2263 CA SER A1115 26.638 26.174 19.004 1.00 23.00 A C +ATOM 2264 C SER A1115 26.523 24.720 18.558 1.00 22.49 A C +ATOM 2265 O SER A1115 25.559 23.988 18.872 1.00 23.37 A O +ATOM 2266 CB SER A1115 27.602 26.304 20.245 1.00 23.37 A C +ATOM 2267 OG SER A1115 27.161 25.320 21.167 1.00 27.59 A O +ATOM 2268 N PHE A1116 27.513 24.264 17.792 1.00 22.68 A N +ATOM 2269 CA PHE A1116 27.520 22.867 17.352 1.00 23.57 A C +ATOM 2270 C PHE A1116 27.753 21.957 18.520 1.00 21.54 A C +ATOM 2271 O PHE A1116 27.366 20.761 18.492 1.00 21.14 A O +ATOM 2272 CB PHE A1116 28.624 22.618 16.319 1.00 23.31 A C +ATOM 2273 CG PHE A1116 28.228 23.006 14.925 1.00 22.43 A C +ATOM 2274 CD1 PHE A1116 27.170 22.324 14.262 1.00 22.10 A C +ATOM 2275 CD2 PHE A1116 28.949 23.993 14.243 1.00 22.59 A C +ATOM 2276 CE1 PHE A1116 26.843 22.639 12.939 1.00 19.66 A C +ATOM 2277 CE2 PHE A1116 28.566 24.344 12.951 1.00 22.70 A C +ATOM 2278 CZ PHE A1116 27.508 23.671 12.324 1.00 19.58 A C +ATOM 2279 N ARG A1117 28.415 22.482 19.548 1.00 22.36 A N +ATOM 2280 CA AARG A1117 28.615 21.646 20.737 0.50 23.45 A C +ATOM 2281 CA BARG A1117 28.633 21.687 20.751 0.50 24.17 A C +ATOM 2282 C ARG A1117 27.289 21.356 21.433 1.00 23.19 A C +ATOM 2283 O ARG A1117 27.025 20.205 21.787 1.00 23.35 A O +ATOM 2284 CB AARG A1117 29.624 22.219 21.754 0.50 23.91 A C +ATOM 2285 CB BARG A1117 29.601 22.416 21.709 0.50 25.30 A C +ATOM 2286 CG AARG A1117 29.570 21.477 23.109 0.50 22.36 A C +ATOM 2287 CG BARG A1117 29.898 21.696 23.032 0.50 26.38 A C +ATOM 2288 CD AARG A1117 30.406 22.189 24.190 0.50 22.73 A C +ATOM 2289 CD BARG A1117 30.679 22.658 23.949 0.50 24.22 A C +ATOM 2290 NE AARG A1117 31.799 22.438 23.801 0.50 24.66 A N +ATOM 2291 NE BARG A1117 29.759 23.538 24.635 0.50 24.85 A N +ATOM 2292 CZ AARG A1117 32.554 23.407 24.335 0.50 24.88 A C +ATOM 2293 CZ BARG A1117 30.043 24.734 25.132 0.50 25.30 A C +ATOM 2294 NH1AARG A1117 32.030 24.217 25.229 0.50 24.16 A N1+ +ATOM 2295 NH1BARG A1117 31.258 25.218 25.056 0.50 30.01 A N1+ +ATOM 2296 NH2AARG A1117 33.807 23.585 23.963 0.50 20.57 A N +ATOM 2297 NH2BARG A1117 29.109 25.405 25.759 0.50 25.38 A N +ATOM 2298 N ASP A1118 26.458 22.382 21.599 1.00 24.91 A N +ATOM 2299 CA ASP A1118 25.129 22.193 22.215 1.00 27.95 A C +ATOM 2300 C ASP A1118 24.194 21.446 21.311 1.00 24.47 A C +ATOM 2301 O ASP A1118 23.404 20.621 21.786 1.00 25.08 A O +ATOM 2302 CB ASP A1118 24.511 23.547 22.502 1.00 33.73 A C +ATOM 2303 CG ASP A1118 25.263 24.276 23.643 1.00 42.70 A C +ATOM 2304 OD1 ASP A1118 25.999 23.630 24.447 1.00 43.55 A O +ATOM 2305 OD2 ASP A1118 25.148 25.497 23.707 1.00 42.93 A O1- +ATOM 2306 N LEU A1119 24.254 21.713 20.002 1.00 22.85 A N +ATOM 2307 CA LEU A1119 23.500 20.862 19.058 1.00 24.00 A C +ATOM 2308 C LEU A1119 23.815 19.374 19.198 1.00 25.68 A C +ATOM 2309 O LEU A1119 22.901 18.587 19.202 1.00 25.22 A O +ATOM 2310 CB LEU A1119 23.714 21.305 17.587 1.00 26.66 A C +ATOM 2311 CG LEU A1119 23.166 22.695 17.283 1.00 24.73 A C +ATOM 2312 CD1 LEU A1119 23.691 23.141 15.923 1.00 26.55 A C +ATOM 2313 CD2 LEU A1119 21.639 22.563 17.308 1.00 31.83 A C +ATOM 2314 N ALA A1120 25.111 18.953 19.252 1.00 25.37 A N +ATOM 2315 CA ALA A1120 25.399 17.512 19.394 1.00 21.60 A C +ATOM 2316 C ALA A1120 24.859 16.991 20.710 1.00 22.39 A C +ATOM 2317 O ALA A1120 24.329 15.880 20.757 1.00 24.30 A O +ATOM 2318 CB ALA A1120 26.903 17.203 19.344 1.00 21.32 A C +ATOM 2319 N LEU A1121 24.989 17.793 21.762 1.00 24.56 A N +ATOM 2320 CA LEU A1121 24.465 17.364 23.062 1.00 27.38 A C +ATOM 2321 C LEU A1121 22.957 17.084 22.875 1.00 25.77 A C +ATOM 2322 O LEU A1121 22.445 15.990 23.233 1.00 28.38 A O +ATOM 2323 CB LEU A1121 24.735 18.408 24.156 1.00 23.41 A C +ATOM 2324 CG LEU A1121 26.170 18.295 24.713 1.00 22.75 A C +ATOM 2325 CD1 LEU A1121 26.448 19.613 25.414 1.00 22.05 A C +ATOM 2326 CD2 LEU A1121 26.238 17.114 25.642 1.00 23.03 A C +ATOM 2327 N ARG A1122 22.288 18.055 22.329 1.00 26.27 A N +ATOM 2328 CA ARG A1122 20.800 17.949 22.185 1.00 31.86 A C +ATOM 2329 C ARG A1122 20.318 16.787 21.291 1.00 24.73 A C +ATOM 2330 O ARG A1122 19.350 16.066 21.583 1.00 23.56 A O +ATOM 2331 CB ARG A1122 20.261 19.266 21.653 1.00 31.19 A C +ATOM 2332 CG ARG A1122 20.516 20.365 22.664 1.00 44.19 A C +ATOM 2333 CD ARG A1122 20.565 21.778 22.073 1.00 55.07 A C +ATOM 2334 NE ARG A1122 19.258 22.263 21.600 1.00 57.45 A N +ATOM 2335 CZ ARG A1122 19.016 23.507 21.211 1.00 58.63 A C +ATOM 2336 NH1 ARG A1122 19.976 24.420 21.284 1.00 53.26 A N1+ +ATOM 2337 NH2 ARG A1122 17.808 23.828 20.772 1.00 58.00 A N +ATOM 2338 N VAL A1123 20.976 16.642 20.154 1.00 22.61 A N +ATOM 2339 CA VAL A1123 20.600 15.542 19.214 1.00 25.81 A C +ATOM 2340 C VAL A1123 20.829 14.199 19.902 1.00 24.97 A C +ATOM 2341 O VAL A1123 19.990 13.275 19.756 1.00 24.79 A O +ATOM 2342 CB VAL A1123 21.295 15.673 17.807 1.00 23.35 A C +ATOM 2343 CG1 VAL A1123 20.948 14.488 16.918 1.00 26.83 A C +ATOM 2344 CG2 VAL A1123 20.873 16.986 17.183 1.00 25.70 A C +ATOM 2345 N ASP A1124 21.929 14.062 20.665 1.00 25.21 A N +ATOM 2346 CA ASP A1124 22.224 12.733 21.254 1.00 24.95 A C +ATOM 2347 C ASP A1124 21.241 12.478 22.423 1.00 25.02 A C +ATOM 2348 O ASP A1124 20.835 11.340 22.623 1.00 24.67 A O +ATOM 2349 CB ASP A1124 23.628 12.562 21.799 1.00 22.98 A C +ATOM 2350 CG ASP A1124 24.688 12.391 20.709 1.00 23.76 A C +ATOM 2351 OD1 ASP A1124 24.325 12.190 19.524 1.00 25.32 A O +ATOM 2352 OD2 ASP A1124 25.898 12.464 21.071 1.00 24.21 A O1- +ATOM 2353 N GLN A1125 20.833 13.541 23.105 1.00 26.57 A N +ATOM 2354 CA GLN A1125 19.677 13.462 24.069 1.00 28.14 A C +ATOM 2355 C GLN A1125 18.385 12.964 23.394 1.00 28.92 A C +ATOM 2356 O GLN A1125 17.760 12.003 23.876 1.00 31.58 A O +ATOM 2357 CB GLN A1125 19.432 14.818 24.792 1.00 30.55 A C +ATOM 2358 CG GLN A1125 18.380 14.733 25.938 1.00 31.59 A C +ATOM 2359 CD GLN A1125 18.834 13.788 27.014 1.00 34.66 A C +ATOM 2360 NE2 GLN A1125 18.217 12.604 27.093 1.00 33.85 A N +ATOM 2361 OE1 GLN A1125 19.773 14.084 27.733 1.00 39.36 A O +ATOM 2362 N ILE A1126 17.966 13.608 22.306 1.00 25.78 A N +ATOM 2363 CA ILE A1126 16.807 13.158 21.527 1.00 27.28 A C +ATOM 2364 C ILE A1126 16.910 11.681 21.103 1.00 33.22 A C +ATOM 2365 O ILE A1126 15.908 10.913 21.185 1.00 31.40 A O +ATOM 2366 CB ILE A1126 16.568 14.059 20.318 1.00 25.93 A C +ATOM 2367 CG1 ILE A1126 16.191 15.483 20.789 1.00 27.14 A C +ATOM 2368 CG2 ILE A1126 15.452 13.452 19.421 1.00 30.22 A C +ATOM 2369 CD1 ILE A1126 16.275 16.532 19.707 1.00 27.64 A C +ATOM 2370 N ARG A1127 18.106 11.259 20.651 1.00 28.84 A N +ATOM 2371 CA ARG A1127 18.326 9.871 20.236 1.00 31.88 A C +ATOM 2372 C ARG A1127 18.104 8.944 21.397 1.00 34.04 A C +ATOM 2373 O ARG A1127 17.477 7.867 21.269 1.00 35.42 A O +ATOM 2374 CB ARG A1127 19.785 9.647 19.754 1.00 29.75 A C +ATOM 2375 CG ARG A1127 20.072 10.374 18.470 1.00 32.91 A C +ATOM 2376 CD ARG A1127 21.572 10.397 18.186 1.00 31.64 A C +ATOM 2377 NE ARG A1127 22.051 9.058 17.809 1.00 35.95 A N +ATOM 2378 CZ ARG A1127 23.329 8.684 17.823 1.00 34.96 A C +ATOM 2379 NH1 ARG A1127 24.277 9.527 18.242 1.00 33.52 A N1+ +ATOM 2380 NH2 ARG A1127 23.651 7.451 17.439 1.00 38.10 A N +ATOM 2381 N ASP A1128 18.672 9.352 22.528 1.00 32.37 A N +ATOM 2382 CA ASP A1128 18.514 8.599 23.777 1.00 36.81 A C +ATOM 2383 C ASP A1128 17.023 8.462 24.161 1.00 36.99 A C +ATOM 2384 O ASP A1128 16.558 7.351 24.393 1.00 41.90 A O +ATOM 2385 CB ASP A1128 19.364 9.180 24.916 1.00 40.63 A C +ATOM 2386 CG ASP A1128 19.491 8.216 26.074 1.00 49.79 A C +ATOM 2387 OD1 ASP A1128 19.810 7.033 25.855 1.00 53.54 A O +ATOM 2388 OD2 ASP A1128 19.256 8.621 27.205 1.00 53.62 A O1- +ATOM 2389 N ASN A1129 16.287 9.577 24.188 1.00 36.34 A N +ATOM 2390 CA ASN A1129 14.859 9.574 24.499 1.00 34.17 A C +ATOM 2391 C ASN A1129 14.109 8.568 23.570 1.00 39.79 A C +ATOM 2392 O ASN A1129 13.295 7.812 24.028 1.00 40.28 A O +ATOM 2393 CB ASN A1129 14.231 11.003 24.416 1.00 29.97 A C +ATOM 2394 CG ASN A1129 14.803 12.016 25.427 1.00 29.81 A C +ATOM 2395 ND2 ASN A1129 14.600 13.274 25.152 1.00 30.59 A N +ATOM 2396 OD1 ASN A1129 15.449 11.670 26.401 1.00 34.76 A O +ATOM 2397 N MET A1130 14.442 8.546 22.277 1.00 43.37 A N +ATOM 2398 CA MET A1130 13.790 7.694 21.283 1.00 42.36 A C +ATOM 2399 C MET A1130 14.157 6.215 21.339 1.00 48.89 A C +ATOM 2400 O MET A1130 13.378 5.373 20.911 1.00 55.76 A O +ATOM 2401 CB MET A1130 14.068 8.223 19.863 1.00 44.13 A C +ATOM 2402 CG MET A1130 13.369 9.518 19.500 1.00 49.31 A C +ATOM 2403 SD MET A1130 13.801 10.082 17.826 1.00 63.87 A S +ATOM 2404 CE MET A1130 12.782 11.586 17.695 1.00 48.26 A C +ATOM 2405 N ALA A1131 15.323 5.890 21.876 1.00 50.70 A N +ATOM 2406 CA ALA A1131 15.895 4.564 21.687 1.00 59.58 A C +ATOM 2407 C ALA A1131 15.161 3.416 22.433 1.00 64.96 A C +ATOM 2408 O ALA A1131 14.836 3.512 23.622 1.00 66.53 A O +ATOM 2409 CB ALA A1131 17.398 4.587 21.998 1.00 57.21 A C +TER +CONECT 1361 1368 +CONECT 1368 1361 1369 +CONECT 1369 1368 1370 1372 +CONECT 1370 1369 1371 1384 +CONECT 1371 1370 +CONECT 1372 1369 1373 +CONECT 1373 1372 1374 1375 +CONECT 1374 1373 1376 +CONECT 1375 1373 1377 +CONECT 1376 1374 1378 +CONECT 1377 1375 1378 +CONECT 1378 1376 1377 1379 +CONECT 1379 1378 1380 +CONECT 1380 1379 1381 1382 1383 +CONECT 1381 1380 +CONECT 1382 1380 +CONECT 1383 1380 +CONECT 1384 1370 1385 +CONECT 1385 1384 1386 1388 +CONECT 1386 1385 1387 1400 +CONECT 1387 1386 +CONECT 1388 1385 1389 +CONECT 1389 1388 1390 1391 +CONECT 1390 1389 1392 +CONECT 1391 1389 1393 +CONECT 1392 1390 1394 +CONECT 1393 1391 1394 +CONECT 1394 1392 1393 1395 +CONECT 1395 1394 1396 +CONECT 1396 1395 1397 1398 1399 +CONECT 1397 1396 +CONECT 1398 1396 +CONECT 1399 1396 +CONECT 1400 1386 +END diff --git a/rlmm/resources/jak2/5aep_lig.mol2 b/rlmm/resources/jak2/5aep_lig.mol2 new file mode 100644 index 0000000..0c004bb --- /dev/null +++ b/rlmm/resources/jak2/5aep_lig.mol2 @@ -0,0 +1,91 @@ +# created with PyMOL 2.3.2 +@MOLECULE +obj01 +39 42 1 +SMALL +USER_CHARGES +@ATOM +1 CL 33.720 17.683 -7.444 Cl 1 QUP2000 0.000 +2 C1 32.365 11.969 -3.681 C.2 1 QUP2000 0.000 +3 C2 33.033 10.808 -3.027 C.2 1 QUP2000 0.000 +4 C3 34.187 10.994 -2.278 C.2 1 QUP2000 0.000 +5 C4 34.992 12.131 -1.930 C.2 1 QUP2000 0.000 +6 C5 36.021 11.641 -1.148 C.2 1 QUP2000 0.000 +7 C6 35.852 10.272 -1.026 C.2 1 QUP2000 0.000 +8 N7 34.754 9.936 -1.711 N.2 1 QUP2000 0.000 +9 N8 34.224 8.651 -1.847 N.2 1 QUP2000 0.000 +10 C9 33.110 8.504 -2.576 C.2 1 QUP2000 0.000 +11 N10 32.522 9.562 -3.157 N.2 1 QUP2000 0.000 +12 C11 31.158 11.932 -4.379 C.2 1 QUP2000 0.000 +13 C12 30.892 13.220 -4.826 C.2 1 QUP2000 0.000 +14 C13 29.718 13.685 -5.618 C.2 1 QUP2000 0.000 +15 O14 28.760 12.943 -5.757 O.2 1 QUP2000 0.000 +16 N15 29.748 14.902 -6.154 N.pl3 1 QUP2000 0.000 +17 N16 31.917 13.945 -4.390 N.2 1 QUP2000 0.000 +18 C17 32.016 15.257 -4.629 C.2 1 QUP2000 0.000 +19 C18 32.702 15.763 -5.733 C.2 1 QUP2000 0.000 +20 C19 32.816 17.122 -5.998 C.2 1 QUP2000 0.000 +21 C21 32.232 18.043 -5.145 C.2 1 QUP2000 0.000 +22 C22 31.543 17.574 -4.039 C.2 1 QUP2000 0.000 +23 C23 31.442 16.209 -3.795 C.2 1 QUP2000 0.000 +24 C24 30.683 15.744 -2.581 C.3 1 QUP2000 0.000 +25 C25 32.838 13.278 -3.700 C.2 1 QUP2000 0.000 +26 H01 34.826 13.168 -2.223 H 1 QUP2000 0.000 +27 H02 36.825 12.229 -0.705 H 1 QUP2000 0.000 +28 H03 36.498 9.591 -0.471 H 1 QUP2000 0.000 +29 H04 32.675 7.512 -2.699 H 1 QUP2000 0.000 +30 H05 30.536 11.052 -4.544 H 1 QUP2000 0.000 +31 H06 30.556 15.493 -6.021 H 1 QUP2000 0.000 +32 H07 28.962 15.235 -6.694 H 1 QUP2000 0.000 +33 H08 33.171 15.059 -6.420 H 1 QUP2000 0.000 +34 H09 32.313 19.112 -5.339 H 1 QUP2000 0.000 +35 H10 31.076 18.281 -3.354 H 1 QUP2000 0.000 +36 H11 29.689 15.411 -2.880 H 1 QUP2000 0.000 +37 H12 31.217 14.917 -2.113 H 1 QUP2000 0.000 +38 H13 30.592 16.566 -1.871 H 1 QUP2000 0.000 +39 H14 33.753 13.667 -3.252 H 1 QUP2000 0.000 +@BOND +1 1 20 1 +2 2 3 1 +3 3 4 ar +4 3 11 ar +5 4 5 ar +6 5 26 1 +7 5 6 ar +8 6 27 1 +9 6 7 ar +10 7 28 1 +11 4 8 ar +12 7 8 ar +13 8 9 ar +14 9 10 ar +15 10 29 1 +16 10 11 ar +17 2 12 ar +18 12 30 1 +19 12 13 ar +20 13 14 1 +21 14 15 2 +22 14 16 1 +23 16 31 1 +24 16 32 1 +25 13 17 ar +26 17 25 ar +27 17 18 1 +28 18 19 ar +29 19 33 1 +30 19 20 ar +31 20 21 ar +32 21 22 ar +33 21 34 1 +34 22 23 ar +35 22 35 1 +36 18 23 ar +37 23 24 1 +38 24 36 1 +39 24 37 1 +40 24 38 1 +41 2 25 ar +42 25 39 1 +@SUBSTRUCTURE +1 QUP2000 1 GROUP 1 A QUP From 0258ee6c8208aae0b8c36cca4e7d68e313a63ebf Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 28 May 2020 13:50:15 -0500 Subject: [PATCH 211/271] updated examplff14SBes --- rlmm/environment/systemloader.py | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index da87812..bd2cb03 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -63,11 +63,18 @@ def __init__(self, config_: Config): fixer = PDBFixer(self.config.pdb_file_name) if self.config.use_pdbfixer: + logger.log("Fixing with PDBFixer") fixer.removeHeterogens(keepWater=False) fixer.findMissingResidues() fixer.findNonstandardResidues() - fixer.replaceNonstandardResidues() fixer.findMissingAtoms() + + logger.log("Found missing residues: ", fixer.missingResidues) + logger.log("Found missing terminals residues: ", fixer.missingTerminals) + logger.log("Found missing atoms:", fixer.missingAtoms) + logger.log("Found nonstandard residues:", fixer.nonstandardResidues) + + # fixer.replaceNonstandardResidues() fixer.addMissingAtoms() fixer.addMissingHydrogens(7.0) From b29a2f754b67352b7062e6456a6ad09ad1718d53 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 28 May 2020 23:11:48 -0500 Subject: [PATCH 212/271] updated examplff14SBes --- expiriments/jak2/jak2_example.py | 1 + expiriments/jak2/jak2_example_cuda.yaml | 72 +- rlmm/environment/openmmWrapper.py | 676 +----------------- rlmm/environment/openmmWrappers/__init__.py | 0 rlmm/environment/openmmWrappers/mcmc.py | 144 ++++ .../openmmWrappers/replicaexchange.py | 172 +++++ rlmm/environment/openmmWrappers/standard.py | 126 ++++ rlmm/environment/openmmWrappers/utils.py | 202 ++++++ rlmm/environment/systemloader.py | 2 +- rlmm/utils/loggers.py | 20 + 10 files changed, 708 insertions(+), 707 deletions(-) create mode 100644 rlmm/environment/openmmWrappers/__init__.py create mode 100644 rlmm/environment/openmmWrappers/mcmc.py create mode 100644 rlmm/environment/openmmWrappers/replicaexchange.py create mode 100644 rlmm/environment/openmmWrappers/standard.py create mode 100644 rlmm/environment/openmmWrappers/utils.py diff --git a/expiriments/jak2/jak2_example.py b/expiriments/jak2/jak2_example.py index c7caa25..91c46a3 100644 --- a/expiriments/jak2/jak2_example.py +++ b/expiriments/jak2/jak2_example.py @@ -51,6 +51,7 @@ def test_load_test_system(): logger = logging.getLogger(__name__) logger.setLevel(logging.DEBUG) logging.getLogger('openforcefield').setLevel(logging.CRITICAL) + logging.getLogger('openmmtools').setLevel(logging.DEBUG) warnings.filterwarnings("ignore") diff --git a/expiriments/jak2/jak2_example_cuda.yaml b/expiriments/jak2/jak2_example_cuda.yaml index 5727b80..2feaa78 100644 --- a/expiriments/jak2/jak2_example_cuda.yaml +++ b/expiriments/jak2/jak2_example_cuda.yaml @@ -3,17 +3,17 @@ env: samples_per_step: 75 #so every ligand is simulated for 512ps number of sim_steps to take, should be at least 128 to correctly sample mmgbsa scores movie_frames: 75 # number of snapshots to save per env step, ideally divides samples per step verbose: True - tempdir : 'runs_ex_moleculegrow/' - overwrite_static : False - equilibrate : False + tempdir: 'runs_ex_moleculegrow/' + overwrite_static: False + equilibrate: False systemloader: - - module : PDBLigandSystemBuilder - - pdb_file_name : 'rlmm/resources/jak2/5aep_apo.pdb' - - ligand_file_name : 'rlmm/resources/jak2/5aep_lig.mol2' - - use_pdbfixer : False - - explicit : True - - method : amber + - module: PDBLigandSystemBuilder + - pdb_file_name: 'rlmm/resources/jak2/receptor.pdb' + - ligand_file_name: 'rlmm/resources/jak2/crystal_ligand.mol2' + - use_pdbfixer: True + - explicit: True + - method: amber # #actions: # - module : FastRocsActionSpace @@ -21,47 +21,47 @@ systemloader: # - space_size : 50 actions: - - module : MoleculePiecewiseGrow - - atoms : ['C', 'O', "N", 'F', 'S', 'H', 'Br', 'Cl'] - - allow_removal : True - - allowed_ring_sizes : [3,4,5,6,7,8] - - allow_no_modification : False - - allow_bonds_between_rings : False - + - module: MoleculePiecewiseGrow + - atoms: ['C', 'O', "N", 'F', 'S', 'H', 'Br', 'Cl'] + - allow_removal: True + - allowed_ring_sizes: [3,4,5,6,7,8] + - allow_no_modification: False + - allow_bonds_between_rings: False obsmethods: - - module : PDBFile + - module: PDBFile openmmWrapper: - - module : MCMCOpenMMSimulationWrapper - - n_steps : 5000 - - hybrid : True - - displacement_sigma : 0.75 - - ligand_pertubation_samples : 1 - - params : + - module: MCMCReplicaExchangeOpenMMSimulationWrapper + - n_steps: 500 + - n_replicas: 2 + - t_min_k: 310.0 + - t_max_k: 310.0 + - hybrid: False + - displacement_sigma: 0 + - ligand_pertubation_samples: 0 + - params: { - 'minMaxIters' : 0, - 'createSystem' : { - 'rigidWater' : True, - 'removeCMMotion' : False, -# 'implicitSolvent': app.GBn2, - 'ewaldErrorTolerance' : 0.0005, + 'minMaxIters': 0, + 'createSystem': { + 'rigidWater': True, + 'removeCMMotion': False, + 'ewaldErrorTolerance': 0.0005, 'nonbondedMethod': app.PME, - 'nonbondedCutoff': 1.5 * unit.nanometer, + 'nonbondedCutoff': 0.9 * unit.nanometer, 'constraints': app.HBonds }, 'integrator': mm.LangevinIntegrator, 'integrator_params': { 'temperature': 310.15 * unit.kelvin, - 'collision_rate': 1.0 / unit.picoseconds, + 'collision_rate': 5.0 / unit.picoseconds, 'timestep': 2.0 * unit.femtoseconds }, 'integrator_setConstraintTolerance': 0.00001, - 'platform_config' : + 'platform_config': { - 'UseCpuPme' : 'false', - 'Precision' : 'mixed', - }, - 'platform': mm.Platform.getPlatformByName('CUDA') + 'Precision' : 'mixed', + }, + 'platform': mm.Platform.getPlatformByName('OpenCL') } diff --git a/rlmm/environment/openmmWrapper.py b/rlmm/environment/openmmWrapper.py index 4442717..7be2a37 100644 --- a/rlmm/environment/openmmWrapper.py +++ b/rlmm/environment/openmmWrapper.py @@ -1,671 +1,7 @@ -import itertools -import subprocess -import sys -from io import StringIO +# noinspection PyUnresolvedReferences +from rlmm.environment.openmmWrappers.replicaexchange import MCMCReplicaExchangeOpenMMSimulationWrapper +# noinspection PyUnresolvedReferences +from rlmm.environment.openmmWrappers.mcmc import MCMCOpenMMSimulationWrapper +# noinspection PyUnresolvedReferences +from rlmm.environment.openmmWrappers.standard import OpenMMSimulationWrapper -import mdtraj as md -import mdtraj.utils as mdtrajutils -import numpy as np -import pandas as pd -import simtk.openmm as mm -from openmmtools import cache -from openmmtools import integrators -from openmmtools.mcmc import WeightedMove, MCMCSampler, LangevinSplittingDynamicsMove, SequenceMove, \ - MCDisplacementMove, MCRotationMove, GHMCMove -from openmmtools.states import ThermodynamicState, SamplerState -from simtk import unit -from simtk.openmm import app -from tqdm import tqdm - -from rlmm.environment.systemloader import working_directory -from rlmm.utils.config import Config -from rlmm.utils.loggers import StateDataReporter, DCDReporter -from rlmm.utils.loggers import make_message_writer - - -def get_mdtraj_box(boxvec=None, a=None, b=None, c=None, iterset=-1): - if boxvec is not None: - a, b, c = boxvec - elif None in [a, b, c]: - exit() - - a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) - a, b, c = np.array(a), np.array(b), np.array(c) - a, b, c, alpha, beta, gamma = md.utils.unitcell.box_vectors_to_lengths_and_angles(a, b, c) - if iterset is -1: - return a, b, c, alpha, beta, gamma - else: - return [[a, b, c]] * iterset, [[alpha, beta, gamma]] * iterset - - -class SystemParams(Config): - def __init__(self, config_dict): - self.createSystem = None - self.platform = None - self.minMaxIters = None - self.integrator_setConstraintTolerance = None - self.platform_config = None - self.integrator_params = None - for k, v in config_dict.items(): - if k != "platform_config" and isinstance(v, dict): - for k_, v_ in v.items(): - try: - exec('v[k_] = ' + v_) - except TypeError: - v[k_] = v_ - else: - exec('config_dict[k] = ' + str(v)) - self.__dict__.update(config_dict) - - -class MCMCOpenMMSimulationWrapper: - class Config(Config): - def __init__(self, args): - self.hybrid = None - self.ligand_pertubation_samples = None - self.displacement_sigma = None - self.verbose = None - self.n_steps = None - self.parameters = SystemParams(args['params']) - self.warmupparameters = None - if "warmupparams" in args: - self.warmupparameters = SystemParams(args['warmupparams']) - - self.systemloader = None - if args is not None: - self.__dict__.update(args) - - def get_obj(self, system_loader, *args, **kwargs): - self.systemloader = system_loader - return MCMCOpenMMSimulationWrapper(self, *args, **kwargs) - - def __init__(self, config_: Config, old_sampler_state=None): - """ - - :param systemLoader: - :param config: - """ - self._times = None - self.config = config_ - self.logger = make_message_writer(self.config.verbose, self.__class__.__name__) - with self.logger("__init__") as logger: - self.explicit = self.config.systemloader.explicit - self.amber = bool(self.config.systemloader.config.method == 'amber') - self._trajs = np.zeros((1, 1)) - self._id_number = int(self.config.systemloader.params_written) - - if self.config.systemloader.system is None: - system = self.config.systemloader.get_system(self.config.parameters.createSystem) - self.system = system - self.topology = self.config.systemloader.topology - - cache.global_context_cache.set_platform(self.config.parameters.platform, - self.config.parameters.platform_config) - cache.global_context_cache.time_to_live = 10 - prot_atoms = None - - # positions, velocities = self.warmup( - # self.config.systemloader.get_warmup_system(self.config.warmupparameters.createSystem)) - # positions, velocities = self.relax_ligand((copy.deepcopy(system), self.topology, positions, velocities)) - # positions, velocities = self.relax((system, self.topology, positions, velocities)) - positions, velocities = self.config.systemloader.get_positions(), None - - else: - system = self.config.systemloader.system - self.system = system - self.topology = self.config.systemloader.topology - past_sampler_state_velocities = old_sampler_state.sampler.sampler_state.velocities - prot_atoms = md.Topology.from_openmm(self.topology).select("protein") - positions, velocities = self.config.systemloader.get_positions(), None - - if self.config.hybrid: - atoms = md.Topology.from_openmm(self.topology).select("resn UNK or resn UNL") - subset_pertub = SequenceMove( - list(map(lambda x: x(), [lambda : WeightedMove([(MCRotationMove(atom_subset=atoms), 0.2), - (MCDisplacementMove(atom_subset=atoms, - displacement_sigma=self.config.displacement_sigma * unit.angstrom), - 0.8)])] * self.config.ligand_pertubation_samples))) - langevin_move = LangevinSplittingDynamicsMove( - timestep=self.config.parameters.integrator_params['timestep'], - n_steps=int(self.config.n_steps / 2), - collision_rate=self.config.parameters.integrator_params['collision_rate'], - reassign_velocities=True, - n_restart_attempts=6, - constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) - ghmc_move = GHMCMove(timestep=self.config.parameters.integrator_params['timestep'], - n_steps=int(self.config.n_steps / 2), - collision_rate=self.config.parameters.integrator_params['collision_rate']) - sequence_move = SequenceMove([subset_pertub, ghmc_move, langevin_move]) - else: - langevin_move = LangevinSplittingDynamicsMove( - timestep=self.config.parameters.integrator_params['timestep'], - n_steps=self.config.n_steps, - collision_rate=self.config.parameters.integrator_params['collision_rate'], - reassign_velocities=False, - n_restart_attempts=6, - constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) - sequence_move = langevin_move - - self.sampler = MCMCSampler(ThermodynamicState(system=system, - temperature=self.config.parameters.integrator_params[ - 'temperature'], - pressure=1.0 * unit.atmosphere if self.config.systemloader.explicit else None) - , SamplerState(positions=positions, velocities=velocities, - box_vectors=self.config.systemloader.boxvec), move=sequence_move) - self.sampler.minimize(max_iterations=self.config.parameters.minMaxIters) - - # set velocities from temperature - ctx = cache.global_context_cache.get_context(self.sampler.thermodynamic_state)[0] - ctx.setVelocitiesToTemperature(300 * unit.kelvin) - self.sampler.sampler_state.velocities = ctx.getState(getVelocities=True).getVelocities() - - # reassign protein velocities from prior simulation - if prot_atoms is not None: - velocities = self.sampler.sampler_state.velocities - for prot_atom in prot_atoms: - velocities[prot_atom] = past_sampler_state_velocities[prot_atom] - self.sampler.sampler_state.velocities = velocities - - def relax(self, system): - with self.logger('relax') as logger: - system, topology, positions, velocities = system - - integrator = integrators.GeodesicBAOABIntegrator( - temperature=self.config.warmupparameters.integrator_params['temperature'], - collision_rate=self.config.warmupparameters.integrator_params['collision_rate'], - timestep=self.config.warmupparameters.integrator_params['timestep'], - constraint_tolerance=self.config.warmupparameters.integrator_setConstraintTolerance) - thermo_state = ThermodynamicState(system=system, - temperature=self.config.warmupparameters.integrator_params['temperature']) - - context_cache = cache.ContextCache(self.config.warmupparameters.platform, - self.config.warmupparameters.platform_config) - context, context_integrator = context_cache.get_context(thermo_state, - integrator) - context.reinitialize(preserveState=True) - - context.setPositions(positions) - context.setVelocities(velocities) - context.setPeriodicBoxVectors(*system.getDefaultPeriodicBoxVectors()) - - mm.LocalEnergyMinimizer.minimize(context) - velocities = context.getState(getVelocities=True).getVelocities() - positions = context.getState(getPositions=True).getPositions() - step_size = 100000 - updates = 100 - delta = int(step_size / updates) - reporter = StateDataReporter(sys.stdout, 1, step=True, time=True, potentialEnergy=True, - kineticEnergy=True, totalEnergy=True, temperature=True, - progress=True, remainingTime=True, speed=True, elapsedTime=True, - separator='\t', - totalSteps=step_size * 100) - dcdreporter = DCDReporter('relax.dcd', 1, append=False) - - _trajectory = np.zeros((updates, self.system.getNumParticles(), 3)) - for j in range(updates): - context_integrator.step(delta) - _ctx, _integrator = context_cache.get_context(thermo_state) - _state = _ctx.getState(getPositions=True, getVelocities=True, getForces=True, - getEnergy=True, getParameters=True, enforcePeriodicBox=False) - system = _ctx.getSystem() - positions, velocities = _state.getPositions(), _state.getVelocities() - reporter.report(system, _state, delta * (j + 1)) - dcdreporter.report(topology, _state, delta * (j + 1), 0.5 * unit.femtosecond) - _trajectory[j] = _state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) - - a, b, c, alpha, beta, gamma = get_mdtraj_box(boxvec=self.config.systemloader.boxvec) - _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), - unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]).reshape( - (_trajectory.shape[0], 3)), - unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory.shape[0]]).reshape( - (_trajectory.shape[0], 3))) - _trajectory.save_mdcrd("relax.crd") - _trajectory.image_molecules(inplace=True) - _trajectory.save_hdf5("relax.h5") - _trajectory.save_mdcrd("relax_image.crd") - - return positions, velocities - - def relax_ligand(self, system): - ''' - Performs equilibration step by restraining protein positions. - :param system: MM system to use - :return: positions and velocities after relaxation - ''' - system, topology, positions, velocities = system - - ## BACKBONE RESTRAIN - force = mm.CustomExternalForce('k_restr*periodicdistance(x, y, z, x0, y0, z0)^2') - # Add the restraint weight as a global parameter in kcal/mol/A^2 - force.addGlobalParameter("k_restr", 5.0) - # force.addGlobalParameter("k_restr", weight*unit.kilocalories_per_mole/unit.angstroms**2) - # Define the target xyz coords for the restraint as per-atom (per-particle) parameters - force.addPerParticleParameter("x0") - force.addPerParticleParameter("y0") - force.addPerParticleParameter("z0") - positions_ = positions.value_in_unit(unit.nanometer) - for i, atom_id in enumerate(md.Topology.from_openmm(topology).select("backbone")): - pos = positions_[atom_id] - pops = mm.Vec3(pos[0], pos[1], pos[2]) - _ = force.addParticle(int(atom_id), pops) - - system.addForce(force) - - integrator = integrators.GeodesicBAOABIntegrator( - temperature=self.config.warmupparameters.integrator_params['temperature'], - collision_rate=self.config.warmupparameters.integrator_params['collision_rate'], - timestep=self.config.warmupparameters.integrator_params['timestep'], - constraint_tolerance=self.config.warmupparameters.integrator_setConstraintTolerance) - thermo_state = ThermodynamicState(system=system, - temperature=self.config.warmupparameters.integrator_params['temperature']) - - context_cache = cache.ContextCache(self.config.warmupparameters.platform, - self.config.warmupparameters.platform_config) - context, context_integrator = context_cache.get_context(thermo_state, - integrator) - - context.reinitialize(preserveState=True) - context.setPositions(positions) - context.setVelocities(velocities) - context.setPeriodicBoxVectors(*system.getDefaultPeriodicBoxVectors()) - mm.LocalEnergyMinimizer.minimize(context) - velocities = context.getState(getVelocities=True).getVelocities() - positions = context.getState(getPositions=True).getPositions() - step_size = 100000 - updates = 100 - delta = int(step_size / updates) - reporter = StateDataReporter(sys.stdout, 1, step=True, time=True, potentialEnergy=True, - kineticEnergy=True, totalEnergy=True, temperature=True, - progress=True, remainingTime=True, speed=True, elapsedTime=True, separator='\t', - totalSteps=updates) - - _trajectory = np.zeros((updates, self.system.getNumParticles(), 3)) - for j in range(updates): - context_integrator.step(delta) - _ctx, _integrator = context_cache.get_context(thermo_state) - _state = _ctx.getState(getPositions=True, getVelocities=True, getForces=True, - getEnergy=True, getParameters=True, enforcePeriodicBox=False) - positions, velocities = _state.getPositions(), _state.getVelocities() - reporter.report(_ctx.getSystem(), _state, j) - _trajectory[j] = _state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) - - a, b, c, alpha, beta, gamma = get_mdtraj_box(boxvec=self.config.systemloader.boxvec) - _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), - unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]).reshape( - (_trajectory.shape[0], 3)), - unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory.shape[0]]).reshape( - (_trajectory.shape[0], 3))) - _trajectory.image_molecules(inplace=True) - _trajectory.save_hdf5("relax_ligand.h5") - return positions, velocities - - def warmup(self, system): - from rlmm.utils.loggers import StateDataReporter - system, topology, positions = system - - temperatures = [250 * unit.kelvin, 275 * unit.kelvin, 290 * unit.kelvin, 300 * unit.kelvin, - self.config.warmupparameters.integrator_params['temperature']] - - integrator = integrators.GeodesicBAOABIntegrator(temperature=temperatures[0], - collision_rate=self.config.warmupparameters.integrator_params[ - 'collision_rate'], - timestep=self.config.warmupparameters.integrator_params[ - 'timestep'], - constraint_tolerance=self.config.warmupparameters.integrator_setConstraintTolerance) - thermo_state = ThermodynamicState(system=system, temperature=temperatures[0]) - - context_cache = cache.ContextCache(self.config.warmupparameters.platform, - self.config.warmupparameters.platform_config) - context, context_integrator = context_cache.get_context(thermo_state, - integrator) - context.setPositions(positions) - mm.LocalEnergyMinimizer.minimize(context) - context.setVelocitiesToTemperature(temperatures[0]) - velocities = context.getState(getVelocities=True) - positions = context.getState(getPositions=True) - - step_size = 100000 - updates = 100 - delta = int(step_size / updates) - reporter = StateDataReporter(sys.stdout, 1, step=True, time=True, potentialEnergy=False, - kineticEnergy=False, totalEnergy=True, temperature=True, volume=False, - density=False, - progress=True, remainingTime=True, speed=True, elapsedTime=True, separator='\t', - totalSteps=updates * len(temperatures), - systemMass=np.sum([self.system.getParticleMass(pid) for pid in - range(self.system.getNumParticles())])) - - _trajectory = np.zeros((len(temperatures) * updates, self.system.getNumParticles(), 3)) - for i, temp in enumerate(temperatures): - if i != 0: - thermo_state = ThermodynamicState(system=system, - temperature=temp) - integrator = integrators.GeodesicBAOABIntegrator(temperature=temp, - collision_rate= - self.config.warmupparameters.integrator_params[ - 'collision_rate'], - timestep= - self.config.warmupparameters.integrator_params[ - 'timestep'], - constraint_tolerance=self.config.warmupparameters.integrator_setConstraintTolerance) - context, context_integrator = context_cache.get_context(thermo_state, - integrator) - context.setPositions(positions) - context.setVelocities(velocities) - context.setPeriodicBoxVectors(*system.getDefaultPeriodicBoxVectors()) - for j in range(updates): - context_integrator.step(delta) - _ctx, _ = context_cache.get_context(thermo_state) - _state = _ctx.getState(getPositions=True, getVelocities=True, getForces=True, - getEnergy=True, getParameters=True, enforcePeriodicBox=False) - positions, velocities = _state.getPositions(), _state.getVelocities() - reporter.report(_ctx.getSystem(), _state, i * j + j) - _trajectory[i * updates + j] = _state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) - - a, b, c, alpha, beta, gamma = get_mdtraj_box(boxvec=self.config.systemloader.boxvec) - _trajectory = md.Trajectory(_trajectory, md.Topology.from_openmm(topology), - unitcell_lengths=np.array([[a, b, c] * _trajectory.shape[0]]).reshape( - (_trajectory.shape[0], 3)), - unitcell_angles=np.array([[alpha, beta, gamma] * _trajectory.shape[0]]).reshape( - (_trajectory.shape[0], 3))) - - return positions, velocities - - def run(self, iters, steps_per_iter): - """ - - :param steps: - """ - with self.logger("run") as logger: - - if 'cur_sim_steps' not in self.__dict__: - self.cur_sim_steps = 0.0 * unit.picosecond - - pbar = tqdm(range(iters), desc="running {} steps per sample".format(steps_per_iter)) - self._trajs = np.zeros((iters, self.system.getNumParticles(), 3)) - self._times = np.zeros((iters)) - dcdreporter = DCDReporter(f"{self.config.tempdir()}/traj.dcd", 1, append=False) - for i in pbar: - self.sampler.run(steps_per_iter) - self.cur_sim_steps += (steps_per_iter * self.get_sim_time()) - _state = cache.global_context_cache.get_context(self.sampler.thermodynamic_state)[0].getState( - getPositions=True) - dcdreporter.report(self.topology, _state, (i + 1), 0.5 * unit.femtosecond) - - # log trajectory - self._trajs[i] = np.array(self.sampler.sampler_state.positions.value_in_unit(unit.angstrom)).reshape( - (self.system.getNumParticles(), 3)) - self._times[i] = self.cur_sim_steps.value_in_unit(unit.picosecond) - pbar.close() - - def decomp_to_csv(self, decomp_filename, csv_filename): - with open(decomp_filename, 'r') as f: - header = '' - while 'Resid 1' not in header: - header = f.readline() - h1 = header.strip().split(',') - h2 = f.readline() - h2 = h2.strip().split(',') - resid = h1[:2] - h1, h2 = list(dict.fromkeys(h1[2:])), list(dict.fromkeys(h2)) - h1.remove('') - h2.remove('') - header = ','.join(resid + list(map(' '.join, list(itertools.product(h1, h2))))) + '\n' - with open(csv_filename, 'w') as csvfile: - csvfile.write(header) - csvfile.writelines(f.readlines()) - return pd.read_csv(csv_filename) - - def results_to_csv(self, results_filename, csv_filename): - with open(results_filename, 'r') as f: - header = '' - while 'Differences (Complex - Receptor - Ligand)' not in header: - header = f.readline() - header = f.readline() - header = [h.strip() for h in header.strip().split(' ') if h] - header = ','.join(header) + '\n' - with open(csv_filename, 'w') as csvfile: - csvfile.write(header) - f.readline() - while True: - l = f.readline() - if '---' not in l: - l = [c.strip() for c in l.split(' ') if c] - l = ','.join(l) + '\n' - csvfile.write(l) - if 'TOTAL' in l: - break - return pd.read_csv(csv_filename) - - def writetraj(self): - if self.explicit: - lengths, angles = get_mdtraj_box(boxvec=self.sampler.sampler_state.box_vectors, - iterset=self._trajs.shape[0]) - traj = md.Trajectory(self._trajs, md.Topology.from_openmm(self.topology), - unitcell_lengths=lengths, - unitcell_angles=angles, time=self._times) - traj.image_molecules(inplace=True) - else: - traj = md.Trajectory(self._trajs, md.Topology.from_openmm(self.topology), time=self._times) - - traj.save_hdf5(f'{self.config.tempdir()}/mdtraj_traj.h5') - - def run_amber_mmgbsa(self, run_decomp=False): - with self.logger('run_amber_mmgbsa') as logger: - complex_prmtop = f"com.prmtop" - traj = "traj.dcd" - with working_directory(self.config.tempdir()): - if self.explicit: - with open("cpptraj_input.txt", 'w') as f: - f.write("strip :WAT parmout stripped.prmtop outprefix traj.dcd nobox\n" + - "trajout test2.dcd\n" + - "run\n") - proc = subprocess.run(['cpptraj', '-p', complex_prmtop, '-y', traj, '-i', 'cpptraj_input.txt'], - check=True, capture_output=True) - complex_prmtop = "stripped.prmtop" - traj = "test2.dcd" - - try: - proc = subprocess.run(['ante-MMPBSA.py', - '-p', complex_prmtop, - '-l', 'noslig.prmtop', - '-r', 'nosapo.prmtop', - '-n', ':UNL'], check=True, capture_output=True) - except subprocess.CalledProcessError as e: - logger.error(e, e.stderr.decode("UTF-8"), e.stdout.decode("UTF-8")) - - with open("mmpbsa_input.txt", 'w') as f: - f.write( - '&general\ninterval=5,\nverbose=3, keep_files=0, strip_mask=":WAT:CL:CIO:CS:IB:K:LI:MG:NA:RB:HOH",\n/\n&gb\nigb=5, saltcon=0.1000,\n/\n' - ) - if run_decomp: - f.write('&decomp\nidecomp=1,csv_format=1\n/\n') - - logger.log("Running amber MMPBSA.py, might take awhile...") - # process = subprocess.Popen(['MMPBSA.py', '-y', traj, - # '-i', 'mmpbsa_input.txt', - # '-cp', complex_prmtop, - # '-rp', 'nosapo.prmtop', - # '-lp', 'noslig.prmtop'], stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) - # - proc = subprocess.run(['MMPBSA.py', '-y', traj, - '-i', 'mmpbsa_input.txt', - '-cp', complex_prmtop, - '-rp', 'nosapo.prmtop', - '-lp', 'noslig.prmtop'], capture_output=True, check=True) - # - # decomp = self.decomp_to_csv('FINAL_DECOMP_MMPBSA.dat', 'decomp.csv') - results = self.results_to_csv('FINAL_RESULTS_MMPBSA.dat', 'result.csv') - logger.log(results.iloc[-1]) - - def get_sim_time(self): - return self.config.n_steps * self.config.parameters.integrator_params['timestep'] - - def get_velocities(self): - return self.sampler.sampler_state.velocities - - def get_coordinates(self): - coords = np.array(self.sampler.sampler_state.positions.value_in_unit(unit.angstrom)) - if self.explicit: - trajectory_positions = coords.reshape( - (1, self.sampler.sampler_state.n_particles, 3)) - lengths, angles = get_mdtraj_box(boxvec=self.sampler.sampler_state.box_vectors, iterset=1) - - traj = md.Trajectory(trajectory_positions, md.Topology.from_openmm(self.topology), - unitcell_lengths=lengths, unitcell_angles=angles) - - traj = traj.image_molecules(inplace=False) - coords = traj.xyz.reshape((traj.n_atoms, 3)) - - return coords - - def get_pdb(self, file_name=None): - if file_name is None: - output = StringIO() - else: - output = open(file_name, 'w') - app.PDBFile.writeFile(self.topology, - self.get_coordinates(), - file=output, keepIds=False) - if file_name is None: - return output.getvalue() - else: - output.close() - return True - - -class OpenMMSimulationWrapper: - class Config(Config): - def __init__(self, args): - self.parameters = SystemParams(args['params']) - self.systemloader = None - if args is not None: - self.__dict__.update(args) - - def get_obj(self, system_loader, *args, **kwargs): - self.systemloader = system_loader - return OpenMMSimulationWrapper(self, *args, **kwargs) - - def __init__(self, config_: Config, ln=None, prior_sim=None): - """ - - :param systemLoader: - :param config: - """ - self.config = config_ - self.logger = make_message_writer(self.config.verbose, self.__class__.__name__) - if ln is None: - system = self.config.systemloader.get_system(self.config.parameters.createSystem) - prot_atoms = None - else: - system = self.config.systemloader.system - prot_atoms = md.Topology.from_openmm(self.topology).select("protein") - self.topology = self.config.systemloader.topology - self.explicit = self.config.systemloader.explicit - - integrator = integrators.LangevinIntegrator(temperature=self.config.parameters.integrator_params['temperature'], - timestep=self.config.parameters.integrator_params['timestep'], - collision_rate=self.config.parameters.integrator_params[ - 'collision_rate'], - constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) - - # prepare simulation - prior_sim_vel = None - if prior_sim is not None: - prior_sim_vel = prior_sim.context.getState(getVelocities=True).getVelocities(asNumpy=True) - del prior_sim - self.simulation = app.Simulation(self.topology, system, integrator, - self.config.parameters.platform, self.config.parameters.platform_config) - self.simulation.context.setPositions(self.config.systemloader.positions) - - self.simulation.minimizeEnergy(self.config.parameters.minMaxIters) - - if prot_atoms is not None: - self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) - cur_vel = self.simulation.context.getState(getVelocities=True).getVelocities(asNumpy=True) - for i in prot_atoms: - cur_vel[i] = prior_sim_vel[i] - self.simulation.context.setVelocities(cur_vel) - else: - self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) - - def get_sim_time(self): - return self.config.parameters.integrator_params['timestep'] - - def get_coordinates(self): - coords = np.array( - self.simulation.context.getState(getPositions=True).getPositions().value_in_unit(unit.angstrom)) - - if self.explicit: - lengths, angles = get_mdtraj_box(boxvec=self.simulation.system.getDefaultPeriodicBoxVectors(), iterset=1) - - traj = md.Trajectory(coords.reshape( - (1, self.simulation.system.getNumParticles(), 3)), md.Topology.from_openmm(self.topology), - unitcell_lengths=lengths, unitcell_angles=angles) - - traj = traj.image_molecules(inplace=False) - coords = traj.xyz.reshape((traj.n_atoms, 3)) - - return coords - - def get_pdb(self, file_name=None): - """ - - :return: - """ - if file_name is None: - output = StringIO() - else: - output = open(file_name, 'w') - - app.PDBFile.writeFile(self.simulation.topology, - self.simulation.context.getState(getPositions=True).getPositions(), - file=output) - if file_name is None: - return output.getvalue() - else: - output.close() - return True - - def run(self, iters, steps_per_iter): - """ - - :param steps: - """ - with self.logger("run") as logger: - - if 'cur_sim_steps' not in self.__dict__: - self.cur_sim_steps = 0.0 * unit.picosecond - - pbar = tqdm(range(iters), desc="running {} steps per sample".format(steps_per_iter)) - self._trajs = np.zeros((iters, self.system.getNumParticles(), 3)) - self._times = np.zeros((iters)) - dcdreporter = DCDReporter(f"{self.config.tempdir()}/traj.dcd", 1, append=False) - for i in pbar: - self.simulation.run(steps_per_iter) - self.cur_sim_steps += (steps_per_iter * self.get_sim_time()) - _state = self.simulation.context.getState(getPositions=True) - dcdreporter.report(self.topology, _state, (i + 1), 0.5 * unit.femtosecond) - - # log trajectory - self._trajs[i] = np.array( - self.simulation.context.getState(getPositions=True).getPositions().value_in_unit( - unit.angstrom)).reshape( - (self.simulation.system.getNumParticles(), 3)) - self._times[i] = self.cur_sim_steps.value_in_unit(unit.picosecond) - pbar.close() - - def writetraj(self): - if self.explicit: - lengths, angles = get_mdtraj_box(boxvec=self.simulation.system.getDefaultPeriodicBoxVectors(), - iterset=self._trajs.shape[0]) - traj = md.Trajectory(self._trajs, md.Topology.from_openmm(self.topology), - unitcell_lengths=lengths, - unitcell_angles=angles, time=self._times) - traj.image_molecules(inplace=True) - else: - traj = md.Trajectory(self._trajs, md.Topology.from_openmm(self.topology), time=self._times) - - traj.save_pdb(f'{self.config.tempdir()}/mdtraj_traj.pdb') - traj.save_hdf5(f'{self.config.tempdir()}/mdtraj_traj.h5') - traj.save_dcd(f'{self.config.tempdir()}/mdtraj_traj.dcd') diff --git a/rlmm/environment/openmmWrappers/__init__.py b/rlmm/environment/openmmWrappers/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/rlmm/environment/openmmWrappers/mcmc.py b/rlmm/environment/openmmWrappers/mcmc.py new file mode 100644 index 0000000..107a387 --- /dev/null +++ b/rlmm/environment/openmmWrappers/mcmc.py @@ -0,0 +1,144 @@ +import mdtraj as md +import numpy as np +from openmmtools import cache +from openmmtools.mcmc import MCMCSampler +from openmmtools.states import ThermodynamicState, SamplerState +from simtk import unit +from tqdm import tqdm + +import rlmm.environment.openmmWrappers.utils as mmWrapperUtils +from rlmm.utils.config import Config +from rlmm.utils.loggers import DCDReporter +from rlmm.utils.loggers import make_message_writer + + +class MCMCOpenMMSimulationWrapper: + class Config(Config): + def __init__(self, args): + self.hybrid = None + self.ligand_pertubation_samples = None + self.displacement_sigma = None + self.verbose = None + self.n_steps = None + self.parameters = mmWrapperUtils.SystemParams(args['params']) + self.warmupparameters = None + if "warmupparams" in args: + self.warmupparameters = mmWrapperUtils.SystemParams(args['warmupparams']) + + self.systemloader = None + if args is not None: + self.__dict__.update(args) + + def get_obj(self, system_loader, *args, **kwargs): + self.systemloader = system_loader + return MCMCOpenMMSimulationWrapper(self, *args, **kwargs) + + def __init__(self, config_: Config, old_sampler_state=None): + """ + + :param systemLoader: + :param config: + """ + self._times = None + self.config = config_ + self.logger = make_message_writer(self.config.verbose, self.__class__.__name__) + with self.logger("__init__") as logger: + self.explicit = self.config.systemloader.explicit + self.amber = bool(self.config.systemloader.config.method == 'amber') + self._trajs = np.zeros((1, 1)) + self._id_number = int(self.config.systemloader.params_written) + + if self.config.systemloader.system is None: + self.system = self.config.systemloader.get_system(self.config.parameters.createSystem) + self.topology = self.config.systemloader.topology + + cache.global_context_cache.set_platform(self.config.parameters.platform, + self.config.parameters.platform_config) + prot_atoms = None + + positions, velocities = self.config.systemloader.get_positions(), None + + else: + self.system = self.config.systemloader.system + self.topology = self.config.systemloader.topology + past_sampler_state_velocities = old_sampler_state.sampler.sampler_state.velocities + prot_atoms = md.Topology.from_openmm(self.topology).select("protein") + positions, velocities = self.config.systemloader.get_positions(), None + + sequence_move = mmWrapperUtils.prepare_mcmc(self.topology, self.config) + + self.sampler = MCMCSampler(ThermodynamicState(system=self.system, + temperature=self.config.parameters.integrator_params[ + 'temperature'], + pressure=1.0 * unit.atmosphere if self.config.systemloader.explicit else None) + , SamplerState(positions=positions, velocities=velocities, + box_vectors=self.config.systemloader.boxvec), move=sequence_move) + self.sampler.minimize(max_iterations=self.config.parameters.minMaxIters) + + # set velocities from temperature + ctx = cache.global_context_cache.get_context(self.sampler.thermodynamic_state)[0] + ctx.setVelocitiesToTemperature(self.config.parameters.integrator_params[ + 'temperature']) + self.sampler.sampler_state.velocities = ctx.getState(getVelocities=True).getVelocities() + + # reassign protein velocities from prior simulation + if prot_atoms is not None: + velocities = self.sampler.sampler_state.velocities + for prot_atom in prot_atoms: + velocities[prot_atom] = past_sampler_state_velocities[prot_atom] + self.sampler.sampler_state.velocities = velocities + + def run(self, iters, steps_per_iter): + """ + + :param steps: + """ + with self.logger("run") as logger: + + if 'cur_sim_steps' not in self.__dict__: + self.cur_sim_steps = 0.0 * unit.picosecond + + pbar = tqdm(range(iters), desc="running {} steps per sample".format(steps_per_iter)) + self._trajs = np.zeros((iters, self.system.getNumParticles(), 3)) + self._times = np.zeros((iters)) + dcdreporter = DCDReporter(f"{self.config.tempdir()}/traj.dcd", 1, append=False) + for i in pbar: + self.sampler.run(steps_per_iter) + self.cur_sim_steps += (steps_per_iter * self.get_sim_time()) + _state = cache.global_context_cache.get_context(self.sampler.thermodynamic_state)[0].getState( + getPositions=True) + dcdreporter.report(self.topology, _state, (i + 1), 0.5 * unit.femtosecond) + + # log trajectory + self._trajs[i] = np.array(self.sampler.sampler_state.positions.value_in_unit(unit.angstrom)).reshape( + (self.system.getNumParticles(), 3)) + self._times[i] = self.cur_sim_steps.value_in_unit(unit.picosecond) + pbar.close() + + def writetraj(self): + if self.explicit: + lengths, angles = mmWrapperUtils.get_mdtraj_box(boxvec=self.sampler.sampler_state.box_vectors, + iterset=self._trajs.shape[0]) + traj = md.Trajectory(self._trajs, md.Topology.from_openmm(self.topology), + unitcell_lengths=lengths, + unitcell_angles=angles, time=self._times) + traj.image_molecules(inplace=True) + else: + traj = md.Trajectory(self._trajs, md.Topology.from_openmm(self.topology), time=self._times) + + traj.save_hdf5(f'{self.config.tempdir()}/mdtraj_traj.h5') + + def run_amber_mmgbsa(self, run_decomp=False): + return mmWrapperUtils.run_amber_mmgbsa(self.logger, self.explicit, self.config.tempdir(), run_decomp=run_decomp) + + def get_sim_time(self): + return self.config.n_steps * self.config.parameters.integrator_params['timestep'] + + def get_velocities(self): + return self.sampler.sampler_state.velocities + + def get_coordinates(self): + return mmWrapperUtils.get_coordinates_samplers(self.topology, self.sampler.sampler_state, self.explicit) + + def get_pdb(self, file_name=None): + return mmWrapperUtils.get_pdb(self.topology, self.get_coordinates(), file_name=file_name) diff --git a/rlmm/environment/openmmWrappers/replicaexchange.py b/rlmm/environment/openmmWrappers/replicaexchange.py new file mode 100644 index 0000000..257699f --- /dev/null +++ b/rlmm/environment/openmmWrappers/replicaexchange.py @@ -0,0 +1,172 @@ +import copy +import math +import tempfile + +import mdtraj as md +import numpy as np +import openmmtools +from openmmtools import cache +from openmmtools.multistate import ReplicaExchangeSampler +from simtk import unit +from tqdm import tqdm + +import rlmm.environment.openmmWrappers.utils as mmWrapperUtils +from rlmm.utils.config import Config +from rlmm.utils.loggers import DCDReporter, make_message_writer + + +class MCMCReplicaExchangeOpenMMSimulationWrapper: + class Config(Config): + def __init__(self, args): + self.t_max_k = None + self.t_min_k = None + self.n_replicas = None + self.temps_in_k = None + self.hybrid = None + self.ligand_pertubation_samples = None + self.displacement_sigma = None + self.verbose = None + self.n_steps = None + self.parameters = mmWrapperUtils.SystemParams(args['params']) + self.warmupparameters = None + if "warmupparams" in args: + self.warmupparameters = mmWrapperUtils.SystemParams(args['warmupparams']) + + self.systemloader = None + if args is not None: + self.__dict__.update(args) + + if self.temps_in_k is None: + self.T_min = self.t_min_k * unit.kelvin # Minimum temperature. + self.T_max = self.t_max_k * unit.kelvin # Maximum temperature. + self.temps_in_k = [ + self.T_min + (self.T_max - self.T_min) * (math.exp(float(i) / float(self.n_replicas - 1)) - 1.0) / ( + math.e - 1.0) for i in range(self.n_replicas)] + print("MCMCReplicaExchange Temps", self.temps_in_k) + elif None in [self.T_min, self.T_max, self.n_replicas]: + self.temps_in_k = self.temps_in_k * unit.kelvin + self.T_min = min(self.temps_in_k) + self.T_max = max(self.temps_in_k) + self.n_replicas = len(self.temps_in_k) + else: + assert (False) + + def get_obj(self, system_loader, *args, **kwargs): + self.systemloader = system_loader + return MCMCReplicaExchangeOpenMMSimulationWrapper(self, *args, **kwargs) + + def __init__(self, config_: Config, old_sampler_state=None): + """ + + :param systemLoader: + :param config: + """ + self._times = None + self.config = config_ + self.logger = make_message_writer(self.config.verbose, self.__class__.__name__) + with self.logger("__init__") as logger: + self.explicit = self.config.systemloader.explicit + self.amber = bool(self.config.systemloader.config.method == 'amber') + self._trajs = np.zeros((1, 1)) + self._id_number = int(self.config.systemloader.params_written) + + if self.config.systemloader.system is None: + self.system = self.config.systemloader.get_system(self.config.parameters.createSystem) + cache.global_context_cache.set_platform(self.config.parameters.platform, + self.config.parameters.platform_config) + cache.global_context_cache.time_to_live = 10 + + else: + self.system = self.config.systemloader.system + self.topology = self.config.systemloader.topology + positions, velocities = self.config.systemloader.get_positions(), None + + + sequence_move = mmWrapperUtils.prepare_mcmc(self.topology, self.config) + + protocol = {'temperature': self.config.temps_in_k} + if self.explicit: + protocol['pressure'] = [1.0 * unit.atmosphere ] * self.config.n_replicas + + thermo_states = [openmmtools.states.ThermodynamicState(copy.deepcopy(self.system), temperature=t, pressure=1.0 * unit.atmosphere if self.config.systemloader.explicit else None) for t in self.config.temps_in_k] + sampler_states = [openmmtools.states.SamplerState(positions=positions, velocities=velocities, + box_vectors=self.config.systemloader.boxvec) for _ in + thermo_states] + + self.simulation = ReplicaExchangeSampler(mcmc_moves=sequence_move, number_of_iterations=500) + self.storage_path = tempfile.NamedTemporaryFile(delete=True).name + '.nc' + self.reporter = openmmtools.multistate.MultiStateReporter(self.storage_path, checkpoint_interval=10) + self.simulation.create(thermodynamic_states=thermo_states, + sampler_states=sampler_states, + storage=self.reporter) + + logger.log("Minimizing...", self.simulation.Status) + self.simulation.minimize(max_iterations=self.config.parameters.minMaxIters) + self.simulation.equilibrate(1) + logger.log("Done, minimizing...", self.simulation.Status) + + # for idx in range(self.config.n_replicas): + # ctx = cache.global_context_cache.get_context(self.simulation._thermodynamic_states[idx])[0] + # ctx.setPositions(self.simulation.sampler_states[idx].positions) + # ctx.setVelocitiesToTemperature(self.config.temps_in_k[idx]) + # self.simulation.sampler_states[idx].velocities = ctx.getState(getVelocities=True).getVelocities() + + + def run(self, iters, steps_per_iter, idx=0): + """ + + :param steps: + """ + with self.logger("run") as logger: + + if 'cur_sim_steps' not in self.__dict__: + self.cur_sim_steps = 0.0 * unit.picosecond + + pbar = tqdm(range(1), desc="running {} steps per sample".format(steps_per_iter)) + self._trajs = np.zeros((iters, self.system.getNumParticles(), 3)) + self._times = np.zeros((iters)) + dcdreporter = DCDReporter(f"{self.config.tempdir()}/traj.dcd", 1, append=False) + for i in pbar: + self.simulation.run(1) + self.cur_sim_steps += (steps_per_iter * self.get_sim_time()) + + positions = self.simulation.sampler_states[idx].positions + boxvectors = self.simulation.sampler_states[idx].box_vectors + + dcdreporter.report_ns(self.topology, positions, boxvectors, (i + 1), 0.5 * unit.femtosecond) + + # log trajectory + self._trajs[i] = np.array(positions.value_in_unit(unit.angstrom)).reshape( + (self.system.getNumParticles(), 3)) + self._times[i] = self.cur_sim_steps.value_in_unit(unit.picosecond) + pbar.close() + exit() + + def writetraj(self, idx=0): + if self.explicit: + lengths, angles = mmWrapperUtils.get_mdtraj_box(boxvec=self.simulation.sampler_states[idx].box_vectors, + iterset=self._trajs.shape[0]) + traj = md.Trajectory(self._trajs, md.Topology.from_openmm(self.topology), + unitcell_lengths=lengths, + unitcell_angles=angles, time=self._times) + traj.image_molecules(inplace=True) + else: + traj = md.Trajectory(self._trajs, md.Topology.from_openmm(self.topology), time=self._times) + + traj.save_hdf5(f'{self.config.tempdir()}/mdtraj_traj.h5') + + def run_amber_mmgbsa(self, run_decomp=False): + mmWrapperUtils.run_amber_mmgbsa(self.logger, self.explicit, self.config.tempdir(), run_decomp=run_decomp) + + def get_sim_time(self): + return self.config.n_steps * self.config.parameters.integrator_params['timestep'] + + def get_velocities(self, idx=0): + return self.simulation.sampler_states[idx].velocities + + def get_coordinates(self, idx=0): + return mmWrapperUtils.get_coordinates_samplers(self.topology, self.simulation.sampler_states[idx], + self.explicit) + + def get_pdb(self, file_name=None, idx=0): + mmWrapperUtils.get_pdb(self.topology, self.get_coordinates(idx), file_name=file_name) diff --git a/rlmm/environment/openmmWrappers/standard.py b/rlmm/environment/openmmWrappers/standard.py new file mode 100644 index 0000000..172f3fa --- /dev/null +++ b/rlmm/environment/openmmWrappers/standard.py @@ -0,0 +1,126 @@ +import mdtraj as md +import numpy as np +from openmmtools import integrators +from simtk import unit +from simtk.openmm import app +from tqdm import tqdm + +import rlmm.environment.openmmWrappers.utils as mmWrapperUtils +from rlmm.utils.config import Config +from rlmm.utils.loggers import DCDReporter +from rlmm.utils.loggers import make_message_writer + + +class OpenMMSimulationWrapper: + class Config(Config): + def __init__(self, args): + self.parameters = mmWrapperUtils.SystemParams(args['params']) + self.systemloader = None + if args is not None: + self.__dict__.update(args) + + def get_obj(self, system_loader, *args, **kwargs): + self.systemloader = system_loader + return OpenMMSimulationWrapper(self, *args, **kwargs) + + def __init__(self, config_: Config, ln=None, prior_sim=None): + """ + + :param systemLoader: + :param config: + """ + self.config = config_ + self.logger = make_message_writer(self.config.verbose, self.__class__.__name__) + if ln is None: + system = self.config.systemloader.get_system(self.config.parameters.createSystem) + prot_atoms = None + else: + system = self.config.systemloader.system + prot_atoms = md.Topology.from_openmm(self.topology).select("protein") + self.topology = self.config.systemloader.topology + self.explicit = self.config.systemloader.explicit + + integrator = integrators.LangevinIntegrator(temperature=self.config.parameters.integrator_params['temperature'], + timestep=self.config.parameters.integrator_params['timestep'], + collision_rate=self.config.parameters.integrator_params[ + 'collision_rate'], + constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) + + # prepare simulation + prior_sim_vel = None + if prior_sim is not None: + prior_sim_vel = prior_sim.context.getState(getVelocities=True).getVelocities(asNumpy=True) + del prior_sim + self.simulation = app.Simulation(self.topology, system, integrator, + self.config.parameters.platform, self.config.parameters.platform_config) + self.simulation.context.setPositions(self.config.systemloader.positions) + + self.simulation.minimizeEnergy(self.config.parameters.minMaxIters) + + if prot_atoms is not None: + self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) + cur_vel = self.simulation.context.getState(getVelocities=True).getVelocities(asNumpy=True) + for i in prot_atoms: + cur_vel[i] = prior_sim_vel[i] + self.simulation.context.setVelocities(cur_vel) + else: + self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) + + def get_sim_time(self): + return self.config.parameters.integrator_params['timestep'] + + def get_coordinates(self): + return mmWrapperUtils.get_coordinates(self.topology, + self.simulation.context.getState(getPositions=True).getPositions(), + self.simulation.system.getDefaultPeriodicBoxVectors(), + self.simulation.system.getNumParticles(), + self.explicit) + + def get_pdb(self, file_name=None): + return mmWrapperUtils.get_pdb(self.simulation.topology, + self.simulation.context.getState(getPositions=True).getPositions(), + file_name=file_name) + + def run(self, iters, steps_per_iter): + """ + + :param steps: + """ + with self.logger("run") as logger: + + if 'cur_sim_steps' not in self.__dict__: + self.cur_sim_steps = 0.0 * unit.picosecond + + pbar = tqdm(range(iters), desc="running {} steps per sample".format(steps_per_iter)) + self._trajs = np.zeros((iters, self.system.getNumParticles(), 3)) + self._times = np.zeros((iters)) + dcdreporter = DCDReporter(f"{self.config.tempdir()}/traj.dcd", 1, append=False) + for i in pbar: + self.simulation.run(steps_per_iter) + self.cur_sim_steps += (steps_per_iter * self.get_sim_time()) + _state = self.simulation.context.getState(getPositions=True) + dcdreporter.report(self.topology, _state, (i + 1), 0.5 * unit.femtosecond) + + # log trajectory + self._trajs[i] = np.array( + self.simulation.context.getState(getPositions=True).getPositions().value_in_unit( + unit.angstrom)).reshape( + (self.simulation.system.getNumParticles(), 3)) + self._times[i] = self.cur_sim_steps.value_in_unit(unit.picosecond) + pbar.close() + + def writetraj(self): + if self.explicit: + lengths, angles = mmWrapperUtils.get_mdtraj_box( + boxvec=self.simulation.system.getDefaultPeriodicBoxVectors(), + iterset=self._trajs.shape[0]) + traj = md.Trajectory(self._trajs, md.Topology.from_openmm(self.topology), + unitcell_lengths=lengths, + unitcell_angles=angles, time=self._times) + traj.image_molecules(inplace=True) + else: + traj = md.Trajectory(self._trajs, md.Topology.from_openmm(self.topology), time=self._times) + + traj.save_pdb(f'{self.config.tempdir()}/mdtraj_traj.pdb') + traj.save_hdf5(f'{self.config.tempdir()}/mdtraj_traj.h5') + traj.save_dcd(f'{self.config.tempdir()}/mdtraj_traj.dcd') diff --git a/rlmm/environment/openmmWrappers/utils.py b/rlmm/environment/openmmWrappers/utils.py new file mode 100644 index 0000000..c5645b0 --- /dev/null +++ b/rlmm/environment/openmmWrappers/utils.py @@ -0,0 +1,202 @@ +import itertools +import subprocess +from io import StringIO + +import mdtraj as md +import mdtraj.utils as mdtrajutils +import numpy as np +import openmmtools +import pandas as pd +from openmmtools.mcmc import WeightedMove, LangevinSplittingDynamicsMove, SequenceMove, \ + MCDisplacementMove, MCRotationMove, GHMCMove +from simtk import unit +from simtk.openmm import app + +from rlmm.environment.systemloader import working_directory +from rlmm.utils.config import Config + + +def get_mdtraj_box(boxvec=None, a=None, b=None, c=None, iterset=-1): + if boxvec is not None: + a, b, c = boxvec + elif None in [a, b, c]: + exit() + + a, b, c = a.value_in_unit(unit.angstrom), b.value_in_unit(unit.angstrom), c.value_in_unit(unit.angstrom) + a, b, c = np.array(a), np.array(b), np.array(c) + a, b, c, alpha, beta, gamma = md.utils.unitcell.box_vectors_to_lengths_and_angles(a, b, c) + if iterset is -1: + return a, b, c, alpha, beta, gamma + else: + return [[a, b, c]] * iterset, [[alpha, beta, gamma]] * iterset + + +def get_coordinates_samplers(topology: app.topology.Topology, sampler_state: openmmtools.states.SamplerState, explicit: bool): + return get_coordinates(topology, sampler_state.positions, sampler_state.box_vectors, sampler_state.n_particles, + explicit) + + +def get_coordinates(topology: app.topology.Topology, + coords, + boxvecs, + n_particles: int, + explicit: bool): + coords = np.array(coords.value_in_unit(unit.angstrom)) + + if explicit: + trajectory_positions = coords.reshape( + (1, n_particles, 3)) + lengths, angles = get_mdtraj_box(boxvec=boxvecs, iterset=1) + + traj = md.Trajectory(trajectory_positions, md.Topology.from_openmm(topology), + unitcell_lengths=lengths, unitcell_angles=angles) + + traj = traj.image_molecules(inplace=False) + coords = traj.xyz.reshape((traj.n_atoms, 3)) + + return coords + + +def get_pdb(topology, coords, file_name=None): + if file_name is None: + output = StringIO() + else: + output = open(file_name, 'w') + app.PDBFile.writeFile(topology, + coords, + file=output, keepIds=False) + if file_name is None: + return output.getvalue() + else: + output.close() + return True + + +def run_amber_mmgbsa(logger, explicit, tempdir, run_decomp=False): + with logger('run_amber_mmgbsa') as logger: + complex_prmtop = f"com.prmtop" + traj = "traj.dcd" + with working_directory(tempdir): + if explicit: + with open("cpptraj_input.txt", 'w') as f: + f.write("strip :WAT parmout stripped.prmtop outprefix traj.dcd nobox\n" + + "trajout test2.dcd\n" + + "run\n") + proc = subprocess.run(['cpptraj', '-p', complex_prmtop, '-y', traj, '-i', 'cpptraj_input.txt'], + check=True, capture_output=True) + complex_prmtop = "stripped.prmtop" + traj = "test2.dcd" + + try: + proc = subprocess.run(['ante-MMPBSA.py', + '-p', complex_prmtop, + '-l', 'noslig.prmtop', + '-r', 'nosapo.prmtop', + '-n', ':UNL'], check=True, capture_output=True) + except subprocess.CalledProcessError as e: + logger.error(e, e.stderr.decode("UTF-8"), e.stdout.decode("UTF-8")) + + with open("mmpbsa_input.txt", 'w') as f: + f.write( + '&general\ninterval=5,\nverbose=3, keep_files=0, strip_mask=":WAT:CL:CIO:CS:IB:K:LI:MG:NA:RB:HOH",\n/\n&gb\nigb=5, saltcon=0.1000,\n/\n' + ) + if run_decomp: + f.write('&decomp\nidecomp=1,csv_format=1\n/\n') + + logger.log("Running amber MMPBSA.py, might take awhile...") + # process = subprocess.Popen(['MMPBSA.py', '-y', traj, + # '-i', 'mmpbsa_input.txt', + # '-cp', complex_prmtop, + # '-rp', 'nosapo.prmtop', + # '-lp', 'noslig.prmtop'], stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) + # + proc = subprocess.run(['MMPBSA.py', '-y', traj, + '-i', 'mmpbsa_input.txt', + '-cp', complex_prmtop, + '-rp', 'nosapo.prmtop', + '-lp', 'noslig.prmtop'], capture_output=True, check=True) + # + # decomp = self.decomp_to_csv('FINAL_DECOMP_MMPBSA.dat', 'decomp.csv') + results = results_to_csv('FINAL_RESULTS_MMPBSA.dat', 'result.csv') + logger.log(results.iloc[-1]) + + +def decomp_to_csv(decomp_filename, csv_filename): + with open(decomp_filename, 'r') as f: + header = '' + while 'Resid 1' not in header: + header = f.readline() + h1 = header.strip().split(',') + h2 = f.readline() + h2 = h2.strip().split(',') + resid = h1[:2] + h1, h2 = list(dict.fromkeys(h1[2:])), list(dict.fromkeys(h2)) + h1.remove('') + h2.remove('') + header = ','.join(resid + list(map(' '.join, list(itertools.product(h1, h2))))) + '\n' + with open(csv_filename, 'w') as csvfile: + csvfile.write(header) + csvfile.writelines(f.readlines()) + return pd.read_csv(csv_filename) + + +def results_to_csv(results_filename, csv_filename): + with open(results_filename, 'r') as f: + header = '' + while 'Differences (Complex - Receptor - Ligand)' not in header: + header = f.readline() + header = f.readline() + header = [h.strip() for h in header.strip().split(' ') if h] + header = ','.join(header) + '\n' + with open(csv_filename, 'w') as csvfile: + csvfile.write(header) + f.readline() + while True: + l = f.readline() + if '---' not in l: + l = [c.strip() for c in l.split(' ') if c] + l = ','.join(l) + '\n' + csvfile.write(l) + if 'TOTAL' in l: + break + return pd.read_csv(csv_filename) + + +def prepare_mcmc(topology, config): + sequence_move = LangevinSplittingDynamicsMove( + timestep=config.parameters.integrator_params['timestep'], + n_steps=config.n_steps, + collision_rate=config.parameters.integrator_params['collision_rate'], + reassign_velocities=True, + n_restart_attempts=6, + splitting='R V V V V O V V V V R') + + if config.hybrid: + atoms = md.Topology.from_openmm(topology).select("resn UNL") + rot_move = MCRotationMove(atom_subset=atoms) + trans_move = MCDisplacementMove(atom_subset=atoms,displacement_sigma=config.displacement_sigma * unit.angstrom) + sequence_move = SequenceMove([trans_move, rot_move, sequence_move]) + + return sequence_move + + +class SystemParams(Config): + def __init__(self, config_dict): + # noinspection PyUnresolvedReferences + import simtk.openmm as mm + self.createSystem = None + self.platform = None + self.minMaxIters = None + self.integrator_setConstraintTolerance = None + self.platform_config = None + self.integrator_params = None + for k, v in config_dict.items(): + if k != "platform_config" and isinstance(v, dict): + for k_, v_ in v.items(): + try: + exec('v[k_] = ' + v_) + except TypeError: + v[k_] = v_ + else: + exec('config_dict[k] = ' + str(v)) + self.__dict__.update(config_dict) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index bd2cb03..b8645a5 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -289,7 +289,7 @@ def __setup_system_ex_amber(self, pdbfile: str = None): with open('leap.in', 'w+') as leap: leap.write("source leaprc.protein.ff14SB\n") leap.write("source leaprc.water.tip3p\n") - leap.write("source leaprc.phosaa10\n") + # leap.write("source leaprc.phosaa10\n") leap.write("source leaprc.gaff\n") leap.write("set default PBRadii mbondi3\n") leap.write("rec = loadPDB apo_new.pdb # May need full filepath?\n") diff --git a/rlmm/utils/loggers.py b/rlmm/utils/loggers.py index 632388c..e8dcf54 100644 --- a/rlmm/utils/loggers.py +++ b/rlmm/utils/loggers.py @@ -100,6 +100,26 @@ def describeNextReport(self, simulation): steps = self._reportInterval - simulation.currentStep%self._reportInterval return (steps, True, False, False, False, self._enforcePeriodicBox) + def report_ns(self, topology, pos, boxvec, currentStep, stepsize): + """Generate a report. + Parameters + ---------- + simulation : Simulation + The Simulation to generate a report for + state : State + The current state of the simulation + """ + + if self._dcd is None: + self._dcd = DCDFile( + self._out, topology, stepsize, + currentStep, self._reportInterval, self._append + ) + self._dcd.writeModel(pos, boxvec) + + def __del__(self): + self._out.close() + def report(self, topology, state, currentStep, stepsize): """Generate a report. Parameters From 06524d69b499873059437af74b5e27e7a4d88808 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Thu, 28 May 2020 23:48:08 -0500 Subject: [PATCH 213/271] updated examplff14SBes --- expiriments/jak2/jak2_example_cuda.yaml | 34 ++++----- .../openmmWrappers/replicaexchange.py | 47 ++++++------- rlmm/environment/openmmWrappers/utils.py | 8 +-- rlmm/environment/systemloader.py | 70 +++++++++---------- 4 files changed, 70 insertions(+), 89 deletions(-) diff --git a/expiriments/jak2/jak2_example_cuda.yaml b/expiriments/jak2/jak2_example_cuda.yaml index 2feaa78..4f4f9bf 100644 --- a/expiriments/jak2/jak2_example_cuda.yaml +++ b/expiriments/jak2/jak2_example_cuda.yaml @@ -1,7 +1,7 @@ env: sim_steps: 1 # one sim step will be 2ps, number of simulations steps to take at a time - samples_per_step: 75 #so every ligand is simulated for 512ps number of sim_steps to take, should be at least 128 to correctly sample mmgbsa scores - movie_frames: 75 # number of snapshots to save per env step, ideally divides samples per step + samples_per_step: 25 #so every ligand is simulated for 512ps number of sim_steps to take, should be at least 128 to correctly sample mmgbsa scores + movie_frames: 25 # number of snapshots to save per env step, ideally divides samples per step verbose: True tempdir: 'runs_ex_moleculegrow/' overwrite_static: False @@ -9,16 +9,11 @@ env: systemloader: - module: PDBLigandSystemBuilder - - pdb_file_name: 'rlmm/resources/jak2/receptor.pdb' - - ligand_file_name: 'rlmm/resources/jak2/crystal_ligand.mol2' - - use_pdbfixer: True - - explicit: True + - pdb_file_name: 'rlmm/resources/jak2/5aep_apo.pdb' + - ligand_file_name: 'rlmm/resources/jak2/5aep_lig.mol2' + - use_pdbfixer: False + - explicit: False - method: amber -# -#actions: -# - module : FastRocsActionSpace -# - host : "kontrol:8080" -# - space_size : 50 actions: - module: MoleculePiecewiseGrow @@ -32,11 +27,8 @@ obsmethods: - module: PDBFile openmmWrapper: - - module: MCMCReplicaExchangeOpenMMSimulationWrapper - - n_steps: 500 - - n_replicas: 2 - - t_min_k: 310.0 - - t_max_k: 310.0 + - module: MCMCOpenMMSimulationWrapper + - n_steps: 50 - hybrid: False - displacement_sigma: 0 - ligand_pertubation_samples: 0 @@ -45,16 +37,18 @@ openmmWrapper: 'minMaxIters': 0, 'createSystem': { 'rigidWater': True, - 'removeCMMotion': False, - 'ewaldErrorTolerance': 0.0005, - 'nonbondedMethod': app.PME, + 'removeCMMotion': True, +# 'ewaldErrorTolerance': 0.0005, +# 'nonbondedMethod': app.PME, + 'implicitSolvent': app.GBn2, + 'nonbondedMethod': app.CutoffNonPeriodic, 'nonbondedCutoff': 0.9 * unit.nanometer, 'constraints': app.HBonds }, 'integrator': mm.LangevinIntegrator, 'integrator_params': { 'temperature': 310.15 * unit.kelvin, - 'collision_rate': 5.0 / unit.picoseconds, + 'collision_rate': 1.0 / unit.picoseconds, 'timestep': 2.0 * unit.femtoseconds }, 'integrator_setConstraintTolerance': 0.00001, diff --git a/rlmm/environment/openmmWrappers/replicaexchange.py b/rlmm/environment/openmmWrappers/replicaexchange.py index 257699f..e682f87 100644 --- a/rlmm/environment/openmmWrappers/replicaexchange.py +++ b/rlmm/environment/openmmWrappers/replicaexchange.py @@ -81,17 +81,17 @@ def __init__(self, config_: Config, old_sampler_state=None): self.topology = self.config.systemloader.topology positions, velocities = self.config.systemloader.get_positions(), None - sequence_move = mmWrapperUtils.prepare_mcmc(self.topology, self.config) - protocol = {'temperature': self.config.temps_in_k} + thermo_states = [openmmtools.states.ThermodynamicState(copy.deepcopy(self.system), temperature=t, + pressure=1.0 * unit.atmosphere if self.config.systemloader.explicit else None) + for t in self.config.temps_in_k] + if self.explicit: - protocol['pressure'] = [1.0 * unit.atmosphere ] * self.config.n_replicas + sampler_states = [openmmtools.states.SamplerState(positions=positions, velocities=velocities, box_vectors=self.config.systemloader.boxvec) for _ in thermo_states] + else: + sampler_states = [openmmtools.states.SamplerState(positions=positions, velocities=velocities) for _ in thermo_states] - thermo_states = [openmmtools.states.ThermodynamicState(copy.deepcopy(self.system), temperature=t, pressure=1.0 * unit.atmosphere if self.config.systemloader.explicit else None) for t in self.config.temps_in_k] - sampler_states = [openmmtools.states.SamplerState(positions=positions, velocities=velocities, - box_vectors=self.config.systemloader.boxvec) for _ in - thermo_states] self.simulation = ReplicaExchangeSampler(mcmc_moves=sequence_move, number_of_iterations=500) self.storage_path = tempfile.NamedTemporaryFile(delete=True).name + '.nc' @@ -105,13 +105,6 @@ def __init__(self, config_: Config, old_sampler_state=None): self.simulation.equilibrate(1) logger.log("Done, minimizing...", self.simulation.Status) - # for idx in range(self.config.n_replicas): - # ctx = cache.global_context_cache.get_context(self.simulation._thermodynamic_states[idx])[0] - # ctx.setPositions(self.simulation.sampler_states[idx].positions) - # ctx.setVelocitiesToTemperature(self.config.temps_in_k[idx]) - # self.simulation.sampler_states[idx].velocities = ctx.getState(getVelocities=True).getVelocities() - - def run(self, iters, steps_per_iter, idx=0): """ @@ -123,22 +116,22 @@ def run(self, iters, steps_per_iter, idx=0): self.cur_sim_steps = 0.0 * unit.picosecond pbar = tqdm(range(1), desc="running {} steps per sample".format(steps_per_iter)) - self._trajs = np.zeros((iters, self.system.getNumParticles(), 3)) - self._times = np.zeros((iters)) - dcdreporter = DCDReporter(f"{self.config.tempdir()}/traj.dcd", 1, append=False) + # self._trajs = np.zeros((iters, self.system.getNumParticles(), 3)) + # self._times = np.zeros((iters)) + # dcdreporter = DCDReporter(f"{self.config.tempdir()}/traj.dcd", 1, append=False) for i in pbar: self.simulation.run(1) - self.cur_sim_steps += (steps_per_iter * self.get_sim_time()) - - positions = self.simulation.sampler_states[idx].positions - boxvectors = self.simulation.sampler_states[idx].box_vectors - - dcdreporter.report_ns(self.topology, positions, boxvectors, (i + 1), 0.5 * unit.femtosecond) - + # self.cur_sim_steps += (steps_per_iter * self.get_sim_time()) + # + # positions = self.simulation.sampler_states[idx].positions + # boxvectors = self.simulation.sampler_states[idx].box_vectors + # + # dcdreporter.report_ns(self.topology, positions, boxvectors, (i + 1), 0.5 * unit.femtosecond) + # # log trajectory - self._trajs[i] = np.array(positions.value_in_unit(unit.angstrom)).reshape( - (self.system.getNumParticles(), 3)) - self._times[i] = self.cur_sim_steps.value_in_unit(unit.picosecond) + # self._trajs[i] = np.array(positions.value_in_unit(unit.angstrom)).reshape( + # (self.system.getNumParticles(), 3)) + # self._times[i] = self.cur_sim_steps.value_in_unit(unit.picosecond) pbar.close() exit() diff --git a/rlmm/environment/openmmWrappers/utils.py b/rlmm/environment/openmmWrappers/utils.py index c5645b0..890ce83 100644 --- a/rlmm/environment/openmmWrappers/utils.py +++ b/rlmm/environment/openmmWrappers/utils.py @@ -82,13 +82,13 @@ def run_amber_mmgbsa(logger, explicit, tempdir, run_decomp=False): f.write("strip :WAT parmout stripped.prmtop outprefix traj.dcd nobox\n" + "trajout test2.dcd\n" + "run\n") - proc = subprocess.run(['cpptraj', '-p', complex_prmtop, '-y', traj, '-i', 'cpptraj_input.txt'], + subprocess.run(['cpptraj', '-p', complex_prmtop, '-y', traj, '-i', 'cpptraj_input.txt'], check=True, capture_output=True) complex_prmtop = "stripped.prmtop" traj = "test2.dcd" try: - proc = subprocess.run(['ante-MMPBSA.py', + subprocess.run(['ante-MMPBSA.py', '-p', complex_prmtop, '-l', 'noslig.prmtop', '-r', 'nosapo.prmtop', @@ -110,7 +110,7 @@ def run_amber_mmgbsa(logger, explicit, tempdir, run_decomp=False): # '-rp', 'nosapo.prmtop', # '-lp', 'noslig.prmtop'], stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) # - proc = subprocess.run(['MMPBSA.py', '-y', traj, + subprocess.run(['MMPBSA.py', '-y', traj, '-i', 'mmpbsa_input.txt', '-cp', complex_prmtop, '-rp', 'nosapo.prmtop', @@ -169,7 +169,7 @@ def prepare_mcmc(topology, config): collision_rate=config.parameters.integrator_params['collision_rate'], reassign_velocities=True, n_restart_attempts=6, - splitting='R V V V V O V V V V R') + constraint_tolerance=config.parameters.integrator_setConstraintTolerance) if config.hybrid: atoms = md.Topology.from_openmm(topology).select("resn UNL") diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index b8645a5..fe58c6e 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -289,7 +289,7 @@ def __setup_system_ex_amber(self, pdbfile: str = None): with open('leap.in', 'w+') as leap: leap.write("source leaprc.protein.ff14SB\n") leap.write("source leaprc.water.tip3p\n") - # leap.write("source leaprc.phosaa10\n") + leap.write("source leaprc.phosaa10\n") leap.write("source leaprc.gaff\n") leap.write("set default PBRadii mbondi3\n") leap.write("rec = loadPDB apo_new.pdb # May need full filepath?\n") @@ -330,17 +330,20 @@ def __setup_system_ex_amber(self, pdbfile: str = None): except Exception as e: logger.error("EXCEPTION CAUGHT BAD SPOT", e) - def __setup_system_im(self, pdbin=None): + def __setup_system_im(self, pdbfile: str = None): with self.logger("__setup_system_im") as logger: try: with tempfile.TemporaryDirectory() as dirpath: - if pdbin is None: - pdbin = f'{self.config.tempdir}apo.pdb' - shutil.copy(pdbin, f"{dirpath}/apo.pdb") + dirpath = self.config.tempdir() + # Move inital file over to new system. + shutil.copy(pdbfile, f"{dirpath}/init.pdb") + + # Assign charges and extract new ligand cmd.reinitialize() - cmd.load(f'{dirpath}/apo.pdb') + cmd.load(f'{dirpath}/init.pdb') cmd.remove("polymer") + cmd.remove("resn HOH or resn Cl or resn Na") cmd.save(f'{dirpath}/lig.pdb') cmd.save(f'{dirpath}/lig.mol2') ifs = oechem.oemolistream(f'{dirpath}/lig.pdb') @@ -355,25 +358,24 @@ def __setup_system_im(self, pdbin=None): oechem.OEWriteMolecule(ofs, oemol) ofs.close() + # remove hydrogens and ligand from PDB cmd.reinitialize() - cmd.load(f'{dirpath}/apo.pdb') - cmd.remove("resn UNL or resn UNK") + cmd.load(f'{dirpath}/init.pdb') cmd.remove("not polymer") cmd.remove("hydrogens") cmd.save(f'{dirpath}/apo.pdb') with working_directory(dirpath): subprocess.run( - f'antechamber -i lig.pdb -fi pdb -o lig.mol2 -fo mol2 -pf y -an y -a charged.mol2 -fa mol2 -ao crg', - shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) - subprocess.run(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod', shell=True, - stdout=subprocess.DEVNULL, - stderr=subprocess.DEVNULL) + f'antechamber -i lig.pdb -fi pdb -o lig.mol2 -fo mol2 -pf y -an y -a charged.mol2 -fa mol2 -ao crg'.split( + " "), check=True, capture_output=True) + subprocess.run(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod'.split(" "), check=True, + capture_output=True) try: - subprocess.run(f'pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry', shell=True, - stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) + subprocess.run('pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry'.split(" "), check=True, + capture_output=True) except subprocess.CalledProcessError as e: - logger.error("Known bug, pdb4amber returns error when there was no error", e.output) + logger.error("Known bug, pdb4amber returns error when there was no error", e.stdout, e.stderr) pass # Wrap tleap @@ -386,12 +388,12 @@ def __setup_system_im(self, pdbin=None): leap.write("saveAmberParm rec apo.prmtop apo.inpcrd\n") leap.write("lig = loadmol2 lig.mol2\n") leap.write("loadAmberParams lig.frcmod\n") - leap.write("com = combine {rec lig}\n") leap.write("saveAmberParm lig lig.prmtop lig.inpcrd\n") + leap.write("com = combine {rec lig}\n") leap.write("saveAmberParm com com.prmtop com.inpcrd\n") leap.write("quit\n") try: - subprocess.check_output(f'tleap -f leap.in', shell=True) + subprocess.run('tleap -f leap.in'.split(" "), check=True, capture_output=True) except subprocess.CalledProcessError as e: logger.error("tleap error", e.output.decode("UTF-8")) exit() @@ -402,29 +404,21 @@ def __setup_system_im(self, pdbin=None): for comp in ['com', 'apo', 'lig']: for ext in ['prmtop', 'inpcrd']: shutil.copy(f'{dirpath}/{comp}.{ext}', - f"{self.config.tempdir}{comp}_{self.params_written}.{ext}") + f"{self.config.tempdir()}/{comp}_{self.params_written}.{ext}") + self.system = prmtop.createSystem(**self.params) + self.boxvec = self.system.getDefaultPeriodicBoxVectors() self.topology, self.positions = prmtop.topology, inpcrd.positions + with open("{}".format(self.config.pdb_file_name), 'w') as f: + app.PDBFile.writeFile(self.topology, self.positions, file=f, keepIds=True) + logger.log("wrote ", "{}".format(self.config.pdb_file_name)) + with open("{}".format(self.config.pdb_file_name), 'r') as f: + self.pdb = app.PDBFile(f) + self.params_written += 1 + return self.system, self.topology, self.positions except Exception as e: - logger.error("EXCEPTION CAUGHT BAD SPOT", e.output.decode("UTF-8")) - - def get_warmup_system(self, params): - """ - - :param params: - :return: - """ - with self.logger("get_system") as logger: - self.warmupparams = params - - logger.log("Loading inital system", self.config.pdb_file_name) - if self.config.explicit and self.config.method == 'amber': - return self.__setup_system_ex_warmup_amber() - elif self.config.explicit: - return self.__setup_system_ex_warmup_mm() - else: - assert (False) + logger.error("EXCEPTION CAUGHT BAD SPOT", e) def get_system(self, params): """ @@ -445,7 +439,7 @@ def get_system(self, params): elif self.config.explicit: self.system, self.topology, self.positions = self.__setup_system_ex_mm() else: - self.system, self.topology, self.positions = self.__setup_system_im() + self.system, self.topology, self.positions = self.__setup_system_im(pdbfile=self.config.pdb_file_name) return self.system From ba56dcaad48dd08c9b5c2f412a403db9503a9ae2 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 13:55:55 -0500 Subject: [PATCH 214/271] updated examplff14SBes --- rlmm/resources/jak2/hit1.mol2 | 108 ++++++++++++++++++++++++++++++++++ 1 file changed, 108 insertions(+) create mode 100644 rlmm/resources/jak2/hit1.mol2 diff --git a/rlmm/resources/jak2/hit1.mol2 b/rlmm/resources/jak2/hit1.mol2 new file mode 100644 index 0000000..5dafa7c --- /dev/null +++ b/rlmm/resources/jak2/hit1.mol2 @@ -0,0 +1,108 @@ +@MOLECULE +C38533057 + 45 48 0 0 0 +SMALL +GASTEIGER + +@ATOM + 1 C 32.7097 22.1341 -5.6262 C.ar 1 UNL1 -0.0432 + 2 C 31.5340 10.1352 -3.6797 C.ar 1 UNL1 -0.0440 + 3 C 32.5237 12.3392 -3.6820 C.ar 1 UNL1 -0.0440 + 4 C 32.5908 9.6614 -2.9025 C.ar 1 UNL1 -0.0469 + 5 C 33.5806 11.8654 -2.9047 C.ar 1 UNL1 -0.0469 + 6 C 31.6193 21.2887 -5.7978 C.ar 1 UNL1 -0.0511 + 7 C 33.9063 21.5730 -5.2102 C.ar 1 UNL1 0.0276 + 8 C 32.9962 19.4647 -5.1392 C.ar 1 UNL1 0.0354 + 9 C 31.5004 11.4742 -4.0695 C.ar 1 UNL1 0.0891 + 10 C 33.6141 10.5265 -2.5149 C.ar 1 UNL1 0.0590 + 11 C 31.7569 19.9271 -5.5517 C.ar 1 UNL1 0.0198 + 12 C 29.9672 15.9980 -3.6830 C.2 1 UNL1 0.0141 + 13 C 30.0972 14.7182 -4.0433 C.2 1 UNL1 0.0152 + 14 C 30.8578 15.4379 -6.3712 C.2 1 UNL1 -0.0000 + 15 C 30.7324 16.7277 -6.0330 C.2 1 UNL1 -0.0617 + 16 C 30.2770 17.0357 -4.6610 C.2 1 UNL1 0.1853 + 17 C 30.5480 14.3562 -5.4065 C.2 1 UNL1 0.2016 + 18 C 30.3942 11.9700 -4.8825 C.2 1 UNL1 0.4141 + 19 C 34.7149 10.0329 -1.7031 C.2 1 UNL1 0.3389 + 20 C 30.5902 18.9814 -5.7297 C.3 1 UNL1 0.1160 + 21 C 36.7524 10.6584 -0.6305 C.3 1 UNL1 0.0820 + 22 N 34.0783 20.2554 -4.9614 N.ar 1 UNL1 -0.2628 + 23 N 30.9452 17.9028 -6.6838 N.pl3 1 UNL1 -0.6054 + 24 N 30.2057 18.2949 -4.4817 N.2 1 UNL1 -0.2511 + 25 N 30.6696 13.1238 -5.7473 N.am 1 UNL1 -0.1444 + 26 O 29.2565 11.5133 -4.8756 O.2 1 UNL1 -0.2141 + 27 O 34.8265 8.8638 -1.3105 O.2 1 UNL1 -0.2450 + 28 O 35.6184 11.0222 -1.4251 O.3 1 UNL1 -0.4645 + 29 H 32.6256 23.1987 -5.8123 H 1 UNL1 0.0633 + 30 H 30.7414 9.4525 -3.9756 H 1 UNL1 0.0627 + 31 H 32.5075 13.3847 -3.9792 H 1 UNL1 0.0627 + 32 H 32.6064 8.6163 -2.6038 H 1 UNL1 0.0626 + 33 H 34.3724 12.5485 -2.6080 H 1 UNL1 0.0626 + 34 H 30.6673 21.6990 -6.1234 H 1 UNL1 0.0623 + 35 H 34.7863 22.1902 -5.0613 H 1 UNL1 0.0829 + 36 H 33.1638 18.4123 -4.9322 H 1 UNL1 0.0834 + 37 H 29.6384 16.2768 -2.6890 H 1 UNL1 0.0685 + 38 H 29.8732 13.9242 -3.3382 H 1 UNL1 0.0685 + 39 H 31.1926 15.1593 -7.3662 H 1 UNL1 0.0672 + 40 H 29.7010 19.5623 -6.0643 H 1 UNL1 0.0901 + 41 H 37.3905 11.5332 -0.4830 H 1 UNL1 0.0661 + 42 H 37.3123 9.8665 -1.1342 H 1 UNL1 0.0661 + 43 H 36.4050 10.2958 0.3398 H 1 UNL1 0.0661 + 44 H 29.9090 18.7105 -3.5978 H 1 UNL1 0.4445 + 45 H 31.0033 12.9404 -6.7065 H 1 UNL1 0.4475 +@UNITY_ATOM_ATTR +23 1 +charge -1 +24 1 +charge 1 +25 1 +charge 1 +@BOND + 1 1 6 ar + 2 1 7 ar + 3 2 4 ar + 4 2 9 ar + 5 3 5 ar + 6 3 9 ar + 7 4 10 ar + 8 5 10 ar + 9 6 11 ar + 10 7 22 ar + 11 8 11 ar + 12 8 22 ar + 13 9 18 1 + 14 10 19 1 + 15 11 20 1 + 16 12 13 2 + 17 12 16 1 + 18 13 17 1 + 19 14 15 2 + 20 14 17 1 + 21 15 16 1 + 22 15 23 1 + 23 16 24 2 + 24 17 25 2 + 25 18 25 am + 26 18 26 2 + 27 19 27 2 + 28 19 28 1 + 29 20 23 1 + 30 20 24 1 + 31 21 28 1 + 32 1 29 1 + 33 2 30 1 + 34 3 31 1 + 35 4 32 1 + 36 5 33 1 + 37 6 34 1 + 38 7 35 1 + 39 8 36 1 + 40 12 37 1 + 41 13 38 1 + 42 14 39 1 + 43 20 40 1 + 44 21 41 1 + 45 21 42 1 + 46 21 43 1 + 47 24 44 1 + 48 25 45 1 From e73aa0a5d31004be003f8f0f3de0ab6b13a45c55 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 14:16:15 -0500 Subject: [PATCH 215/271] updated examplff14SBes --- rlmm/resources/jak2/hit1.mol2 | 215 ++++++++++++++++++---------------- 1 file changed, 116 insertions(+), 99 deletions(-) diff --git a/rlmm/resources/jak2/hit1.mol2 b/rlmm/resources/jak2/hit1.mol2 index 5dafa7c..4b2a5ac 100644 --- a/rlmm/resources/jak2/hit1.mol2 +++ b/rlmm/resources/jak2/hit1.mol2 @@ -1,108 +1,125 @@ @MOLECULE -C38533057 - 45 48 0 0 0 +C39226863 + 55 59 0 0 0 SMALL GASTEIGER @ATOM - 1 C 32.7097 22.1341 -5.6262 C.ar 1 UNL1 -0.0432 - 2 C 31.5340 10.1352 -3.6797 C.ar 1 UNL1 -0.0440 - 3 C 32.5237 12.3392 -3.6820 C.ar 1 UNL1 -0.0440 - 4 C 32.5908 9.6614 -2.9025 C.ar 1 UNL1 -0.0469 - 5 C 33.5806 11.8654 -2.9047 C.ar 1 UNL1 -0.0469 - 6 C 31.6193 21.2887 -5.7978 C.ar 1 UNL1 -0.0511 - 7 C 33.9063 21.5730 -5.2102 C.ar 1 UNL1 0.0276 - 8 C 32.9962 19.4647 -5.1392 C.ar 1 UNL1 0.0354 - 9 C 31.5004 11.4742 -4.0695 C.ar 1 UNL1 0.0891 - 10 C 33.6141 10.5265 -2.5149 C.ar 1 UNL1 0.0590 - 11 C 31.7569 19.9271 -5.5517 C.ar 1 UNL1 0.0198 - 12 C 29.9672 15.9980 -3.6830 C.2 1 UNL1 0.0141 - 13 C 30.0972 14.7182 -4.0433 C.2 1 UNL1 0.0152 - 14 C 30.8578 15.4379 -6.3712 C.2 1 UNL1 -0.0000 - 15 C 30.7324 16.7277 -6.0330 C.2 1 UNL1 -0.0617 - 16 C 30.2770 17.0357 -4.6610 C.2 1 UNL1 0.1853 - 17 C 30.5480 14.3562 -5.4065 C.2 1 UNL1 0.2016 - 18 C 30.3942 11.9700 -4.8825 C.2 1 UNL1 0.4141 - 19 C 34.7149 10.0329 -1.7031 C.2 1 UNL1 0.3389 - 20 C 30.5902 18.9814 -5.7297 C.3 1 UNL1 0.1160 - 21 C 36.7524 10.6584 -0.6305 C.3 1 UNL1 0.0820 - 22 N 34.0783 20.2554 -4.9614 N.ar 1 UNL1 -0.2628 - 23 N 30.9452 17.9028 -6.6838 N.pl3 1 UNL1 -0.6054 - 24 N 30.2057 18.2949 -4.4817 N.2 1 UNL1 -0.2511 - 25 N 30.6696 13.1238 -5.7473 N.am 1 UNL1 -0.1444 - 26 O 29.2565 11.5133 -4.8756 O.2 1 UNL1 -0.2141 - 27 O 34.8265 8.8638 -1.3105 O.2 1 UNL1 -0.2450 - 28 O 35.6184 11.0222 -1.4251 O.3 1 UNL1 -0.4645 - 29 H 32.6256 23.1987 -5.8123 H 1 UNL1 0.0633 - 30 H 30.7414 9.4525 -3.9756 H 1 UNL1 0.0627 - 31 H 32.5075 13.3847 -3.9792 H 1 UNL1 0.0627 - 32 H 32.6064 8.6163 -2.6038 H 1 UNL1 0.0626 - 33 H 34.3724 12.5485 -2.6080 H 1 UNL1 0.0626 - 34 H 30.6673 21.6990 -6.1234 H 1 UNL1 0.0623 - 35 H 34.7863 22.1902 -5.0613 H 1 UNL1 0.0829 - 36 H 33.1638 18.4123 -4.9322 H 1 UNL1 0.0834 - 37 H 29.6384 16.2768 -2.6890 H 1 UNL1 0.0685 - 38 H 29.8732 13.9242 -3.3382 H 1 UNL1 0.0685 - 39 H 31.1926 15.1593 -7.3662 H 1 UNL1 0.0672 - 40 H 29.7010 19.5623 -6.0643 H 1 UNL1 0.0901 - 41 H 37.3905 11.5332 -0.4830 H 1 UNL1 0.0661 - 42 H 37.3123 9.8665 -1.1342 H 1 UNL1 0.0661 - 43 H 36.4050 10.2958 0.3398 H 1 UNL1 0.0661 - 44 H 29.9090 18.7105 -3.5978 H 1 UNL1 0.4445 - 45 H 31.0033 12.9404 -6.7065 H 1 UNL1 0.4475 + 1 C 32.8647 12.3841 -2.8499 C.ar 1 UNL1 -0.0158 + 2 C 33.1192 11.0123 -2.8543 C.ar 1 UNL1 -0.0165 + 3 C 31.0429 10.6248 -4.0300 C.ar 1 UNL1 -0.0060 + 4 C 30.7903 11.9993 -4.0205 C.ar 1 UNL1 0.0626 + 5 C 31.7047 12.8824 -3.4459 C.ar 1 UNL1 0.1320 + 6 C 32.2118 10.1349 -3.4474 C.ar 1 UNL1 0.1210 + 7 C 31.5977 19.8228 -5.8548 C.ar 1 UNL1 0.0293 + 8 C 29.5388 12.5325 -4.5864 C.2 1 UNL1 0.1706 + 9 C 32.8704 19.4996 -5.5701 C.ar 1 UNL1 0.0927 + 10 C 31.2252 21.2532 -5.9428 C.ar 1 UNL1 0.2519 + 11 C 33.5479 21.6668 -5.4276 C.ar 1 UNL1 0.1133 + 12 C 29.2971 14.0036 -4.3785 C.3 1 UNL1 0.0508 + 13 C 35.8313 22.6721 -6.0268 C.3 1 UNL1 -0.0427 + 14 C 34.8066 23.7417 -6.2575 C.3 1 UNL1 -0.0427 + 15 C 30.3248 16.2328 -3.9098 C.3 1 UNL1 0.0280 + 16 C 31.2694 14.8440 -5.7737 C.3 1 UNL1 0.0280 + 17 C 31.5599 17.1270 -3.9522 C.3 1 UNL1 -0.0278 + 18 C 32.5059 15.7361 -5.8061 C.3 1 UNL1 -0.0278 + 19 C 34.5822 22.7040 -5.2015 C.3 1 UNL1 0.0172 + 20 C 30.6168 14.7877 -4.3722 C.3 1 UNL1 0.1272 + 21 C 31.4961 7.9551 -4.0735 C.3 1 UNL1 0.0788 + 22 C 33.2891 18.0782 -5.4732 C.3 1 UNL1 0.0117 + 23 N 33.8762 20.4150 -5.3491 N.ar 1 UNL1 -0.2330 + 24 N 32.2765 22.1169 -5.7123 N.ar 1 UNL1 -0.3106 + 25 N 32.1344 17.1231 -5.3460 N.4 1 UNL1 0.2398 + 26 O 28.7225 11.8020 -5.1352 O.2 1 UNL1 -0.2918 + 27 O 30.0762 21.5962 -6.1996 O.2 1 UNL1 -0.2678 + 28 O 31.5381 14.2393 -3.4097 O.3 1 UNL1 -0.4842 + 29 O 32.4646 8.7973 -3.4505 O.3 1 UNL1 -0.4951 + 30 H 33.5806 13.0597 -2.3891 H 1 UNL1 0.0655 + 31 H 34.0278 10.6334 -2.3942 H 1 UNL1 0.0655 + 32 H 30.3378 9.9287 -4.4767 H 1 UNL1 0.0662 + 33 H 30.8253 19.0822 -6.0247 H 1 UNL1 0.0692 + 34 H 28.6345 14.3698 -5.1708 H 1 UNL1 0.0384 + 35 H 28.7767 14.1028 -3.4179 H 1 UNL1 0.0384 + 36 H 35.9419 21.9082 -6.7867 H 1 UNL1 0.0272 + 37 H 36.7561 22.9558 -5.5393 H 1 UNL1 0.0272 + 38 H 35.0419 24.7457 -5.9258 H 1 UNL1 0.0272 + 39 H 34.2308 23.6968 -7.1739 H 1 UNL1 0.0272 + 40 H 29.9537 16.2235 -2.8770 H 1 UNL1 0.0356 + 41 H 29.5363 16.6763 -4.5317 H 1 UNL1 0.0356 + 42 H 30.5408 15.2104 -6.5087 H 1 UNL1 0.0356 + 43 H 31.5734 13.8450 -6.1060 H 1 UNL1 0.0356 + 44 H 31.2911 18.1608 -3.7112 H 1 UNL1 0.0816 + 45 H 32.3427 16.7865 -3.2656 H 1 UNL1 0.0816 + 46 H 33.3026 15.3661 -5.1512 H 1 UNL1 0.0816 + 47 H 32.8876 15.8220 -6.8289 H 1 UNL1 0.0816 + 48 H 34.6716 23.0129 -4.1719 H 1 UNL1 0.0379 + 49 H 31.8202 6.9137 -4.0057 H 1 UNL1 0.0660 + 50 H 31.3803 8.2444 -5.1210 H 1 UNL1 0.0660 + 51 H 30.5399 8.0709 -3.5577 H 1 UNL1 0.0660 + 52 H 33.9163 17.9221 -4.5910 H 1 UNL1 0.0882 + 53 H 33.8440 17.7799 -6.3668 H 1 UNL1 0.0882 + 54 H 32.1077 23.1180 -5.7538 H 1 UNL1 0.1700 + 55 H 31.4008 17.4691 -5.9798 H 1 UNL1 0.2037 @UNITY_ATOM_ATTR -23 1 -charge -1 -24 1 -charge 1 25 1 charge 1 @BOND - 1 1 6 ar - 2 1 7 ar - 3 2 4 ar - 4 2 9 ar - 5 3 5 ar - 6 3 9 ar - 7 4 10 ar - 8 5 10 ar - 9 6 11 ar - 10 7 22 ar - 11 8 11 ar - 12 8 22 ar - 13 9 18 1 - 14 10 19 1 - 15 11 20 1 - 16 12 13 2 - 17 12 16 1 - 18 13 17 1 - 19 14 15 2 - 20 14 17 1 - 21 15 16 1 - 22 15 23 1 - 23 16 24 2 - 24 17 25 2 - 25 18 25 am - 26 18 26 2 - 27 19 27 2 - 28 19 28 1 - 29 20 23 1 - 30 20 24 1 - 31 21 28 1 - 32 1 29 1 - 33 2 30 1 - 34 3 31 1 - 35 4 32 1 - 36 5 33 1 - 37 6 34 1 - 38 7 35 1 - 39 8 36 1 - 40 12 37 1 - 41 13 38 1 - 42 14 39 1 - 43 20 40 1 - 44 21 41 1 - 45 21 42 1 - 46 21 43 1 - 47 24 44 1 - 48 25 45 1 + 1 1 2 ar + 2 1 5 ar + 3 2 6 ar + 4 3 4 ar + 5 3 6 ar + 6 4 5 ar + 7 4 8 1 + 8 5 28 1 + 9 6 29 1 + 10 7 9 ar + 11 7 10 ar + 12 8 12 1 + 13 8 26 2 + 14 9 22 1 + 15 9 23 ar + 16 10 24 ar + 17 10 27 2 + 18 11 19 1 + 19 11 23 ar + 20 11 24 ar + 21 12 20 1 + 22 13 14 1 + 23 13 19 1 + 24 14 19 1 + 25 15 17 1 + 26 15 20 1 + 27 16 18 1 + 28 16 20 1 + 29 17 25 1 + 30 18 25 1 + 31 20 28 1 + 32 21 29 1 + 33 22 25 1 + 34 1 30 1 + 35 2 31 1 + 36 3 32 1 + 37 7 33 1 + 38 12 34 1 + 39 12 35 1 + 40 13 36 1 + 41 13 37 1 + 42 14 38 1 + 43 14 39 1 + 44 15 40 1 + 45 15 41 1 + 46 16 42 1 + 47 16 43 1 + 48 17 44 1 + 49 17 45 1 + 50 18 46 1 + 51 18 47 1 + 52 19 48 1 + 53 21 49 1 + 54 21 50 1 + 55 21 51 1 + 56 22 52 1 + 57 22 53 1 + 58 24 54 1 + 59 25 55 1 From 2e3003cc4373bbd342ef7e94066f17b46ff5b406 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 14:17:24 -0500 Subject: [PATCH 216/271] updated examplff14SBes --- rlmm/environment/openmmWrappers/utils.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/rlmm/environment/openmmWrappers/utils.py b/rlmm/environment/openmmWrappers/utils.py index 890ce83..23b9037 100644 --- a/rlmm/environment/openmmWrappers/utils.py +++ b/rlmm/environment/openmmWrappers/utils.py @@ -73,7 +73,10 @@ def get_pdb(topology, coords, file_name=None): def run_amber_mmgbsa(logger, explicit, tempdir, run_decomp=False): + with logger('run_amber_mmgbsa') as logger: + logger.log("PASSING") + return complex_prmtop = f"com.prmtop" traj = "traj.dcd" with working_directory(tempdir): From ab8191adce0fe404b19cfe68ead1cf7b5d73de54 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 17:25:50 -0500 Subject: [PATCH 217/271] updated examplff14SBes --- rlmm/environment/systemloader.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index fe58c6e..24f209c 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -472,7 +472,7 @@ def reload_system(self, ln: str, smis: oechem.OEMol, old_pdb: str, is_oe_already elif self.config.explicit: self.system, self.topology, self.positions = self.__setup_system_ex_mm() else: - self.system, self.topology, self.positions = self.__setup_system_im() + self.system, self.topology, self.positions = self.__setup_system_im( pdbfile=self.config.pdb_file_name) return self.system From cbccaefc79bb2fb98046a9c700e5347bd0240c59 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 19:17:05 -0500 Subject: [PATCH 218/271] updated examplff14SBes --- rlmm/environment/openmmEnv.py | 20 +++++++++++++------- rlmm/environment/openmmWrappers/mcmc.py | 1 + rlmm/environment/openmmWrappers/standard.py | 4 ++-- rlmm/environment/openmmWrappers/utils.py | 20 ++++++++++++++++++++ rlmm/environment/systemloader.py | 2 -- 5 files changed, 36 insertions(+), 11 deletions(-) diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index 787ac7b..32b772e 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -9,6 +9,7 @@ from rlmm.utils.config import Config from rlmm.utils.loggers import make_message_writer +from rlmm.environment.openmmWrappers.utils import detect_ligand_flyaway class EnvStepData: @@ -106,14 +107,15 @@ def step(self, action, sim_steps=10): self.data['actions'].append(action) with self.logger("step") as logger: + init_obs = self.get_obs() + self.openmm_simulation.run(self.samples_per_step, self.sim_steps) self.openmm_simulation.run_amber_mmgbsa() - self.openmm_simulation.writetraj() + traj = self.openmm_simulation.writetraj() + flew_away = detect_ligand_flyaway(traj) + logger.log("FLYAWAY:", flew_away) - return self.get_obs(), \ - 0, \ - False, \ - {'energies' : 0} + return self.get_obs(), 0, False, {'flew_away': flew_away, 'init_obs': init_obs} def reset(self): """ @@ -127,11 +129,15 @@ def reset(self): self.sim_time = 0 * unit.nanosecond self.action.setup(self.config.systemloader.ligand_file_name) self.openmm_simulation = self.config.openmmWrapper.get_obj(self.systemloader) + + init_obs = self.get_obs() self.openmm_simulation.run(self.samples_per_step, self.sim_steps) self.openmm_simulation.run_amber_mmgbsa() - self.openmm_simulation.writetraj() + traj = self.openmm_simulation.writetraj() + flew_away = detect_ligand_flyaway(traj) + logger.log("FLYAWAY:", flew_away) - return self.get_obs() + return self.get_obs(), 0, False, {'flew_away' : flew_away, 'init_obs' : init_obs} def render(self, mode='human', close=False): """ diff --git a/rlmm/environment/openmmWrappers/mcmc.py b/rlmm/environment/openmmWrappers/mcmc.py index 107a387..5e4a973 100644 --- a/rlmm/environment/openmmWrappers/mcmc.py +++ b/rlmm/environment/openmmWrappers/mcmc.py @@ -127,6 +127,7 @@ def writetraj(self): traj = md.Trajectory(self._trajs, md.Topology.from_openmm(self.topology), time=self._times) traj.save_hdf5(f'{self.config.tempdir()}/mdtraj_traj.h5') + return traj def run_amber_mmgbsa(self, run_decomp=False): return mmWrapperUtils.run_amber_mmgbsa(self.logger, self.explicit, self.config.tempdir(), run_decomp=run_decomp) diff --git a/rlmm/environment/openmmWrappers/standard.py b/rlmm/environment/openmmWrappers/standard.py index 172f3fa..129b0e3 100644 --- a/rlmm/environment/openmmWrappers/standard.py +++ b/rlmm/environment/openmmWrappers/standard.py @@ -121,6 +121,6 @@ def writetraj(self): else: traj = md.Trajectory(self._trajs, md.Topology.from_openmm(self.topology), time=self._times) - traj.save_pdb(f'{self.config.tempdir()}/mdtraj_traj.pdb') + # traj.save_pdb(f'{self.config.tempdir()}/mdtraj_traj.pdb') traj.save_hdf5(f'{self.config.tempdir()}/mdtraj_traj.h5') - traj.save_dcd(f'{self.config.tempdir()}/mdtraj_traj.dcd') + # traj.save_dcd(f'{self.config.tempdir()}/mdtraj_traj.dcd') diff --git a/rlmm/environment/openmmWrappers/utils.py b/rlmm/environment/openmmWrappers/utils.py index 23b9037..5ea4cdb 100644 --- a/rlmm/environment/openmmWrappers/utils.py +++ b/rlmm/environment/openmmWrappers/utils.py @@ -71,6 +71,26 @@ def get_pdb(topology, coords, file_name=None): output.close() return True +def detect_ligand_flyaway(traj, eps=2.0): + traj = traj.atom_slice(traj.topology.select("protein or resn UNL")) + resn = len(list(traj.topology.residues)) + group_1 = list(range(resn)) + group_2 = [resn - 1] + pairs = list(itertools.product(group_1, group_2)) + res, pairs = md.compute_contacts(traj, pairs) + pocket_resids = list(np.where(res[0] <= 5)[0] + 1) + pocket_resids = ["resid {}".format(id) for id in pocket_resids] + pocket_resids = " or ".join(pocket_resids) + + group_1 = list(traj.topology.select(pocket_resids)) + group_2 = list(traj.topology.select("not protein")) + pairs = list(itertools.product(group_1, group_2)) + res = md.compute_distances(traj, pairs) + distances = np.quantile(res, 0.5, axis=1) + if np.mean(distances[:int(distances.shape[0]/2)]) - np.mean(distances[int(distances.shape[0]/2):]) >= eps: + return True + else: + return False def run_amber_mmgbsa(logger, explicit, tempdir, run_decomp=False): diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 24f209c..9659eac 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -447,8 +447,6 @@ def reload_system(self, ln: str, smis: oechem.OEMol, old_pdb: str, is_oe_already with self.logger("reload_system") as logger: logger.log("Loading {} with new smiles {}".format(old_pdb, ln)) with tempfile.TemporaryDirectory() as dirpath: - # self.mol = Molecule.from_smiles(ln, hydrogens_are_explicit=True, allow_undefined_stereo=True) - ofs = oechem.oemolostream("{}/newlig.mol2".format(dirpath)) oechem.OEWriteMolecule(ofs, smis) ofs.close() From a35017d262c5ffa0f61240bab3c81180bc609a96 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 19:17:46 -0500 Subject: [PATCH 219/271] updated examplff14SBes --- expiriments/jak2/jak2_example.py | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/expiriments/jak2/jak2_example.py b/expiriments/jak2/jak2_example.py index 91c46a3..f58e129 100644 --- a/expiriments/jak2/jak2_example.py +++ b/expiriments/jak2/jak2_example.py @@ -66,13 +66,16 @@ def test_load_test_system(): shutil.copy(conf_file, f"{config.configs['tempdir']()}/config.yaml") env = OpenMMEnv(OpenMMEnv.Config(config.configs)) - policy = ExpertPolicy(env, num_returns=20, sort='dscores', trackHScores=False, orig_pdb=config.configs['systemloader'].pdb_file_name) + policy = ExpertPolicy(env, num_returns=50, sort='iscores', trackHScores=False, orig_pdb=config.configs['systemloader'].pdb_file_name) - obs = env.reset() + obs, _, _, data = env.reset() energies = [] for i in range(100): ### MASTER RANK env.config.tempdir.start_step(i+1) + if data['flew_away']: + obs = data['init_obs'] + choice = policy.choose_action(obs) print("Action taken: ", choice[1]) From a9b18a115991eb05c1f75013f90745a89c7c92c8 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 19:23:50 -0500 Subject: [PATCH 220/271] updated examplff14SBes --- rlmm/environment/openmmWrappers/utils.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrappers/utils.py b/rlmm/environment/openmmWrappers/utils.py index 5ea4cdb..993ec5d 100644 --- a/rlmm/environment/openmmWrappers/utils.py +++ b/rlmm/environment/openmmWrappers/utils.py @@ -87,7 +87,7 @@ def detect_ligand_flyaway(traj, eps=2.0): pairs = list(itertools.product(group_1, group_2)) res = md.compute_distances(traj, pairs) distances = np.quantile(res, 0.5, axis=1) - if np.mean(distances[:int(distances.shape[0]/2)]) - np.mean(distances[int(distances.shape[0]/2):]) >= eps: + if np.abs(np.mean(distances[:int(distances.shape[0] * 0.1)]) - np.mean(distances[int(distances.shape[0]* 0.9):])) >= eps: return True else: return False From 37f21bb56f3cd1364368923e65f2a97b20dfb43a Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 19:44:29 -0500 Subject: [PATCH 221/271] updated examplff14SBes --- rlmm/rl/Expert.py | 68 +++++++----- rlmm/utils/loggers.py | 246 ++++++++++++------------------------------ 2 files changed, 111 insertions(+), 203 deletions(-) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 38e7169..795c2ea 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -99,8 +99,13 @@ def choose_action(self, pdb_string): class ExpertPolicy: - def __init__(self, env, sort='dscores', return_docked_pose=False, num_returns=-1, orig_pdb=None, useHybrid=False, - trackHScores=True): + def __init__(self, env, sort='dscores', + return_docked_pose=False, + num_returns=-1, + orig_pdb=None, + useHybrid=False, + trackHScores=True, + optimize=False): self.logger = make_message_writer(env.verbose, self.__class__.__name__) with self.logger("__init__") as logger: self.sort = sort @@ -112,13 +117,17 @@ def __init__(self, env, sort='dscores', return_docked_pose=False, num_returns=-1 self.start_dobj = None self.start_receptor = None self.track_hscores = trackHScores - assert (not (not self.track_hscores and self.sort == 'hscores')) + if not self.track_hscores and self.sort == 'hscores': + logger.error("Track hscores is set to false but the sorting method desired is hscores. Assuming this was error, continuing by setting track_hscores to True") + self.track_hscores = True + self.past_receptors = [] self.past_dockobjs = [] self.past_coordinates = [] - self.pca = PCA(2) + self.optimize = optimize + self.dockmethod = oedocking.OEDockMethod_Hybrid if useHybrid else oedocking.OEDockMethod_Chemgauss4 - if self.orig_pdb is not None: + if (not (self.sort != 'iscore' and self.optimize)) and self.orig_pdb is not None: pdb = oechem.OEMol() prot = oechem.OEMol() lig = oechem.OEMol() @@ -138,6 +147,10 @@ def __init__(self, env, sort='dscores', return_docked_pose=False, num_returns=-1 self.start_dobj.Initialize(self.start_receptor) assert (self.start_dobj.IsInitialized()) logger.log("done") + elif self.sort != 'iscore' and self.optimize: + logger.log("Skipping building inital receptor because optmize is set and sorting method is not iscore") + else: + logger.log("Skipping building inital receptor because orig_pdb was not provided.") def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pose=False): with self.logger("getscores") as logger: @@ -148,12 +161,17 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos protein = oechem.OEMol(prot) receptor = oechem.OEGraphMol() - logger.log("Creating receptor from recent pdb, this might take awhile") - oedocking.OEMakeReceptor(receptor, protein, lig) - dockobj = oedocking.OEDock(self.dockmethod) - dockobj.Initialize(receptor) - assert (dockobj.IsInitialized()) - logger.log("done") + + if not(self.sort == 'iscore' and self.optimize): + logger.log("Creating receptor from recent pdb, this might take awhile") + oedocking.OEMakeReceptor(receptor, protein, lig) + dockobj = oedocking.OEDock(self.dockmethod) + dockobj.Initialize(receptor) + assert (dockobj.IsInitialized()) + logger.log("done") + else: + dockobj = None + logger.log("Skipping receptor building as optimize is set and sort method is iscore.") pscores = [] dscores = [] @@ -164,28 +182,36 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos for idx in idxs: try: res = self.env.action.get_aligned_action(actions[idx], gsmis[idx]) + if res is None: logger.error("Alignment failed and returned none for ", gsmis[idx]) continue + ps, ds, ds_start, ds_old = None, None, None, None new_mol, new_mol2, gs, action = res - dockedpose = oechem.OEMol() - dockobj.DockMultiConformerMolecule(dockedpose, new_mol, 1) - ds = dockedpose.GetEnergy() - ps = dockobj.ScoreLigand(new_mol) - ds_old = [] - ds_start = None + if dockobj is not None: + dockedpose = oechem.OEMol() + dockobj.DockMultiConformerMolecule(dockedpose, new_mol, 1) + ds = dockedpose.GetEnergy() + ps = dockobj.ScoreLigand(new_mol) + dscores.append(ds) + pscores.append(ps) + if return_docked_pose: + new_mol = oechem.OEMol(dockedpose) + if self.start_dobj is not None: dockedpose2 = oechem.OEMol() newmol2 = oechem.OEMol(new_mol) self.start_dobj.DockMultiConformerMolecule(dockedpose2, newmol2, 1) ds_start = dockedpose2.GetEnergy() + ds_start_scores.append(ds_start) if self.track_hscores: for olddobj in self.past_dockobjs: dockedpose2 = oechem.OEMol() newmol2 = oechem.OEMol(new_mol) olddobj.DockMultiConformerMolecule(dockedpose2, newmol2, 1) ds_old.append(dockedpose2.GetEnergy()) + ds_old_scores.append(ds_old) new_mol2 = oechem.OEMol(new_mol) oechem.OEAssignAromaticFlags(new_mol) @@ -199,17 +225,9 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos | oechem.OESMILESFlag_Isotopes | oechem.OESMILESFlag_BondStereo | oechem.OESMILESFlag_AtomStereo) - if self.track_hscores: - ds_old_scores.append(ds_old) - ds_start_scores.append(ds_start) - dscores.append(ds) - pscores.append(ps) logger.log( "Proposed action data... Pose Score {}, Dock Score {}, Init Score {}, History Scores {}".format( ps, ds, ds_start, ds_old)) - # if return_docked_pose: - # new_mol = oechem.OEMol(dockedpose) - # new_mol2 = oechem.OEMol(dockedpose) data.append((new_mol, new_mol2, gs, action)) except Exception as p: diff --git a/rlmm/utils/loggers.py b/rlmm/utils/loggers.py index e8dcf54..841c2ff 100644 --- a/rlmm/utils/loggers.py +++ b/rlmm/utils/loggers.py @@ -1,11 +1,21 @@ import sys import time -import math -from simtk import unit -from simtk import openmm as mm +from simtk import openmm as mm +from simtk import unit from simtk.openmm.app import DCDFile -from simtk.unit import nanometer + + +class bcolors: + HEADER = '\033[95m' + OKBLUE = '\033[94m' + OKGREEN = '\033[92m' + WARNING = '\033[93m' + FAIL = '\033[91m' + ENDC = '\033[0m' + BOLD = '\033[1m' + UNDERLINE = '\033[4m' + def make_message_writer(verbose_, class_name_): class MessageWriter(object): @@ -21,19 +31,24 @@ def __init__(self, method_name, verbose=None, enter_message=True): def log(self, *args, **kwargs): if self.verbose: - print("INFO [{}:{}]".format(self.class_name, self.method_name), *args, **kwargs) + print(f"INFO [{self.class_name}:{self.method_name}]", *args, **kwargs) - def error(self, *args, **kwargs): - print("ERROR [{}:{}]".format(self.class_name, self.method_name), *args, **kwargs, file=sys.stderr) + def error(self, *args, exit_all=False, **kwargs): + print(f"{bcolors.WARNING}ERROR [{self.class_name}:{self.method_name}]{bcolors.ENDC}", *args, **kwargs, + file=sys.stderr) + if exit_all: + exit() def failure(self, *args, exit_all=False, **kwargs): - print("FAILURE [{}:{}]".format(self.class_name, self.method_name), *args, **kwargs, file=sys.stderr) + print(f"{bcolors.WARNING}FAILURE [{self.class_name}:{self.method_name}]{bcolors.ENDC}", *args, **kwargs, + file=sys.stderr) if exit_all: exit() @classmethod def static_failure(cls, method_name, *args, exit_all=False, **kwargs): - print("FAILURE [{}:{}]".format(cls.class_name, method_name), *args, **kwargs, file=sys.stderr) + print(f"{bcolors.WARNING}ERROR [{cls.class_name}:{method_name}]{bcolors.ENDC}", *args, **kwargs, + file=sys.stderr) if exit_all: exit() @@ -48,30 +63,15 @@ def __exit__(self, *args, **kwargs): return MessageWriter - - - +# Modified from OpenMM +# Peter Eastman, Jason Swails, John D Chodera, Robert T McGibbon, Yutong Zhao, Kyle A Beauchamp, +# Lee-PingWang, Andrew C Simmonett, Matthew P Harrigan, Chaya D Stern, et al. Openmm 7: Rapid development of +# highperformance algorithms for molecular dynamics.PLoS computational biology, 13(7):e1005659, 2017 class DCDReporter(object): - """DCDReporter outputs a series of frames from a Simulation to a DCD file. - To use it, create a DCDReporter, then add it to the Simulation's list of reporters. - """ + def __init__(self, file, reportInterval, append=False, enforcePeriodicBox=None): - """Create a DCDReporter. - Parameters - ---------- - file : string - The file to write to - reportInterval : int - The interval (in time steps) at which to write frames - append : bool=False - If True, open an existing DCD file to append to. If False, create a new file. - enforcePeriodicBox: bool - Specifies whether particle positions should be translated so the center of every molecule - lies in the same periodic box. If None (the default), it will automatically decide whether - to translate molecules based on whether the system being simulated uses periodic boundary - conditions. - """ + self._reportInterval = reportInterval self._append = append self._enforcePeriodicBox = enforcePeriodicBox @@ -83,32 +83,11 @@ def __init__(self, file, reportInterval, append=False, enforcePeriodicBox=None): self._dcd = None def describeNextReport(self, simulation): - """Get information about the next report this object will generate. - Parameters - ---------- - simulation : Simulation - The Simulation to generate a report for - Returns - ------- - tuple - A six element tuple. The first element is the number of steps - until the next report. The next four elements specify whether - that report will require positions, velocities, forces, and - energies respectively. The final element specifies whether - positions should be wrapped to lie in a single periodic box. - """ - steps = self._reportInterval - simulation.currentStep%self._reportInterval + + steps = self._reportInterval - simulation.currentStep % self._reportInterval return (steps, True, False, False, False, self._enforcePeriodicBox) def report_ns(self, topology, pos, boxvec, currentStep, stepsize): - """Generate a report. - Parameters - ---------- - simulation : Simulation - The Simulation to generate a report for - state : State - The current state of the simulation - """ if self._dcd is None: self._dcd = DCDFile( @@ -121,15 +100,6 @@ def __del__(self): self._out.close() def report(self, topology, state, currentStep, stepsize): - """Generate a report. - Parameters - ---------- - simulation : Simulation - The Simulation to generate a report for - state : State - The current state of the simulation - """ - if self._dcd is None: self._dcd = DCDFile( self._out, topology, stepsize, @@ -140,67 +110,17 @@ def report(self, topology, state, currentStep, stepsize): def __del__(self): self._out.close() + +# Modified from OpenMM +# Peter Eastman, Jason Swails, John D Chodera, Robert T McGibbon, Yutong Zhao, Kyle A Beauchamp, +# Lee-PingWang, Andrew C Simmonett, Matthew P Harrigan, Chaya D Stern, et al. Openmm 7: Rapid development of +# highperformance algorithms for molecular dynamics.PLoS computational biology, 13(7):e1005659, 2017 class StateDataReporter(object): - """StateDataReporter outputs information about a simulation, such as energy and temperature, to a file. - - To use it, create a StateDataReporter, then add it to the Simulation's list of reporters. The set of - data to write is configurable using boolean flags passed to the constructor. By default the data is - written in comma-separated-value (CSV) format, but you can specify a different separator to use. - """ - - def __init__(self, file, reportInterval, step=False, time=False, potentialEnergy=False, kineticEnergy=False, totalEnergy=False, temperature=False, volume=False, density=False, - progress=False, remainingTime=False, speed=False, elapsedTime=False, separator=',', systemMass=None, totalSteps=None): - """Create a StateDataReporter. - - Parameters - ---------- - file : string or file - The file to write to, specified as a file name or file object - reportInterval : int - The interval (in time steps) at which to write frames - step : bool=False - Whether to write the current step index to the file - time : bool=False - Whether to write the current time to the file - potentialEnergy : bool=False - Whether to write the potential energy to the file - kineticEnergy : bool=False - Whether to write the kinetic energy to the file - totalEnergy : bool=False - Whether to write the total energy to the file - temperature : bool=False - Whether to write the instantaneous temperature to the file - volume : bool=False - Whether to write the periodic box volume to the file - density : bool=False - Whether to write the system density to the file - progress : bool=False - Whether to write current progress (percent completion) to the file. - If this is True, you must also specify totalSteps. - remainingTime : bool=False - Whether to write an estimate of the remaining clock time until - completion to the file. If this is True, you must also specify - totalSteps. - speed : bool=False - Whether to write an estimate of the simulation speed in ns/day to - the file - elapsedTime : bool=False - Whether to write the elapsed time of the simulation in seconds to - the file. - separator : string=',' - The separator to use between columns in the file - systemMass : mass=None - The total mass to use for the system when reporting density. If - this is None (the default), the system mass is computed by summing - the masses of all particles. This parameter is useful when the - particle masses do not reflect their actual physical mass, such as - when some particles have had their masses set to 0 to immobilize - them. - totalSteps : int=None - The total number of steps that will be included in the simulation. - This is required if either progress or remainingTime is set to True, - and defines how many steps will indicate 100% completion. - """ + def __init__(self, file, reportInterval, step=False, time=False, potentialEnergy=False, kineticEnergy=False, + totalEnergy=False, temperature=False, volume=False, density=False, + progress=False, remainingTime=False, speed=False, elapsedTime=False, separator=',', systemMass=None, + totalSteps=None): + self._reportInterval = reportInterval self._openedFile = False if (progress or remainingTime) and totalSteps is None: @@ -228,21 +148,11 @@ def __init__(self, file, reportInterval, step=False, time=False, potentialEnergy self._needsForces = False self._needEnergy = potentialEnergy or kineticEnergy or totalEnergy or temperature - def report(self, system, state, currentStep): - """Generate a report. - - Parameters - ---------- - simulation : Simulation - The Simulation to generate a report for - state : State - The current state of the simulation - """ if not self._hasInitialized: self._initializeConstants(system) headers = self._constructHeaders() - print('#"%s"' % ('"'+self._separator+'"').join(headers), file=self._out) + print('#"%s"' % ('"' + self._separator + '"').join(headers), file=self._out) try: self._out.flush() except AttributeError: @@ -263,27 +173,13 @@ def report(self, system, state, currentStep): pass def _constructReportValues(self, state, currentStep): - """Query the simulation for the current state of our observables of interest. - - Parameters - ---------- - simulation : Simulation - The Simulation to generate a report for - state : State - The current state of the simulation - - Returns - ------- - A list of values summarizing the current state of - the simulation, to be printed or saved. Each element in the list - corresponds to one of the columns in the resulting CSV file. - """ + values = [] box = state.getPeriodicBoxVectors() - volume = box[0][0]*box[1][1]*box[2][2] + volume = box[0][0] * box[1][1] * box[2][2] clockTime = time.time() if self._progress: - values.append('%.1f%%' % (100.0*currentStep/self._totalSteps)) + values.append('%.1f%%' % (100.0 * currentStep / self._totalSteps)) if self._step: values.append(currentStep) if self._time: @@ -293,36 +189,38 @@ def _constructReportValues(self, state, currentStep): if self._kineticEnergy: values.append(state.getKineticEnergy().value_in_unit(unit.kilojoules_per_mole)) if self._totalEnergy: - values.append((state.getKineticEnergy()+state.getPotentialEnergy()).value_in_unit(unit.kilojoules_per_mole)) + values.append( + (state.getKineticEnergy() + state.getPotentialEnergy()).value_in_unit(unit.kilojoules_per_mole)) if self._temperature: - values.append((2*state.getKineticEnergy()/(self._dof*unit.MOLAR_GAS_CONSTANT_R)).value_in_unit(unit.kelvin)) + values.append( + (2 * state.getKineticEnergy() / (self._dof * unit.MOLAR_GAS_CONSTANT_R)).value_in_unit(unit.kelvin)) if self._volume: - values.append(volume.value_in_unit(unit.nanometer**3)) + values.append(volume.value_in_unit(unit.nanometer ** 3)) if self._density: - values.append((self._totalMass/volume).value_in_unit(unit.gram/unit.item/unit.milliliter)) + values.append((self._totalMass / volume).value_in_unit(unit.gram / unit.item / unit.milliliter)) if self._speed: - elapsedDays = (clockTime-self._initialClockTime)/86400.0 - elapsedNs = (state.getTime()-self._initialSimulationTime).value_in_unit(unit.nanosecond) + elapsedDays = (clockTime - self._initialClockTime) / 86400.0 + elapsedNs = (state.getTime() - self._initialSimulationTime).value_in_unit(unit.nanosecond) if elapsedDays > 0.0: - values.append('%.3g' % (elapsedNs/elapsedDays)) + values.append('%.3g' % (elapsedNs / elapsedDays)) else: values.append('--') if self._elapsedTime: values.append(time.time() - self._initialClockTime) if self._remainingTime: - elapsedSeconds = clockTime-self._initialClockTime - elapsedSteps = currentStep-self._initialSteps + elapsedSeconds = clockTime - self._initialClockTime + elapsedSteps = currentStep - self._initialSteps if elapsedSteps == 0: value = '--' else: - estimatedTotalSeconds = (self._totalSteps-self._initialSteps)*elapsedSeconds/elapsedSteps - remainingSeconds = int(estimatedTotalSeconds-elapsedSeconds) - remainingDays = remainingSeconds//86400 - remainingSeconds -= remainingDays*86400 - remainingHours = remainingSeconds//3600 - remainingSeconds -= remainingHours*3600 - remainingMinutes = remainingSeconds//60 - remainingSeconds -= remainingMinutes*60 + estimatedTotalSeconds = (self._totalSteps - self._initialSteps) * elapsedSeconds / elapsedSteps + remainingSeconds = int(estimatedTotalSeconds - elapsedSeconds) + remainingDays = remainingSeconds // 86400 + remainingSeconds -= remainingDays * 86400 + remainingHours = remainingSeconds // 3600 + remainingSeconds -= remainingHours * 3600 + remainingMinutes = remainingSeconds // 60 + remainingSeconds -= remainingMinutes * 60 if remainingDays > 0: value = "%d:%d:%02d:%02d" % (remainingDays, remainingHours, remainingMinutes, remainingSeconds) elif remainingHours > 0: @@ -335,31 +233,23 @@ def _constructReportValues(self, state, currentStep): return values def _initializeConstants(self, system): - """Initialize a set of constants required for the reports - Parameters - - simulation (Simulation) The simulation to generate a report for - """ if self._temperature: # Compute the number of degrees of freedom. dof = 0 for i in range(system.getNumParticles()): - if system.getParticleMass(i) > 0*unit.dalton: + if system.getParticleMass(i) > 0 * unit.dalton: dof += 3 for i in range(system.getNumConstraints()): p1, p2, distance = system.getConstraintParameters(i) - if system.getParticleMass(p1) > 0*unit.dalton or system.getParticleMass(p2) > 0*unit.dalton: + if system.getParticleMass(p1) > 0 * unit.dalton or system.getParticleMass(p2) > 0 * unit.dalton: dof -= 1 if any(type(system.getForce(i)) == mm.CMMotionRemover for i in range(system.getNumForces())): dof -= 3 self._dof = dof - def _constructHeaders(self): - """Construct the headers for the CSV output - Returns: a list of strings giving the title of each observable being reported on. - """ headers = [] if self._progress: headers.append('Progress (%)') @@ -389,4 +279,4 @@ def _constructHeaders(self): def __del__(self): if self._openedFile: - self._out.close() \ No newline at end of file + self._out.close() From 30241ae3fce6158b99c26c77b088aa9cc16cd695 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 19:45:07 -0500 Subject: [PATCH 222/271] updated examplff14SBes --- expiriments/jak2/jak2_example.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/expiriments/jak2/jak2_example.py b/expiriments/jak2/jak2_example.py index f58e129..b3966be 100644 --- a/expiriments/jak2/jak2_example.py +++ b/expiriments/jak2/jak2_example.py @@ -66,7 +66,7 @@ def test_load_test_system(): shutil.copy(conf_file, f"{config.configs['tempdir']()}/config.yaml") env = OpenMMEnv(OpenMMEnv.Config(config.configs)) - policy = ExpertPolicy(env, num_returns=50, sort='iscores', trackHScores=False, orig_pdb=config.configs['systemloader'].pdb_file_name) + policy = ExpertPolicy(env, num_returns=50, sort='iscores', optimize=True, trackHScores=False, orig_pdb=config.configs['systemloader'].pdb_file_name) obs, _, _, data = env.reset() energies = [] From 9f3d6450bad4cdc285a673163c8a1f83c5099f8d Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 20:09:07 -0500 Subject: [PATCH 223/271] updated examplff14SBes --- rlmm/rl/Expert.py | 14 ++++++- rlmm/rlmm.py | 2 +- rlmm/utils/config.py | 6 +++ rlmm_runner.py | 87 ++++++++++++++++++++++++++++++++++++++++++++ 4 files changed, 107 insertions(+), 2 deletions(-) create mode 100644 rlmm_runner.py diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 795c2ea..4f43325 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -1,9 +1,10 @@ +import importlib +import inspect import tempfile import traceback import numpy as np from openeye import oechem, oedocking -from sklearn.decomposition import PCA from rlmm.utils.loggers import make_message_writer @@ -97,8 +98,19 @@ def choose_action(self, pdb_string): return new_mol2, action +def get_policy(env, config): + my_module = importlib.import_module('rlmm.rl.Expert') + clsmembers = inspect.getmembers(my_module, inspect.isclass) + class_matches = (list(filter(lambda x: x[0] == config['module'], clsmembers)))[0] + del config['module'] + return class_matches[1].from_config(env, config) + class ExpertPolicy: + @classmethod + def from_config(cls, env, config): + return cls(env, **config) + def __init__(self, env, sort='dscores', return_docked_pose=False, num_returns=-1, diff --git a/rlmm/rlmm.py b/rlmm/rlmm.py index c7a68b1..43c5e75 100644 --- a/rlmm/rlmm.py +++ b/rlmm/rlmm.py @@ -7,4 +7,4 @@ if __name__ == "__main__": # Do something if this file is invoked on its own - pass + pass \ No newline at end of file diff --git a/rlmm/utils/config.py b/rlmm/utils/config.py index 9756b60..567ebd0 100644 --- a/rlmm/utils/config.py +++ b/rlmm/utils/config.py @@ -13,6 +13,12 @@ def __init__(self, config_dict): if k == 'env': self.configs.update(v) continue + elif k in ['general', 'policy']: + if not isinstance(v, list): + v = [v] + self.configs[k] = dict(pair for d in v for pair in d.items()) + continue + my_module = importlib.import_module('rlmm.environment.{}'.format(k)) clsmembers = inspect.getmembers(my_module, inspect.isclass) class_matches = (list(filter(lambda x: x[0] == v[0]['module'], clsmembers)))[0] diff --git a/rlmm_runner.py b/rlmm_runner.py new file mode 100644 index 0000000..4f99cbe --- /dev/null +++ b/rlmm_runner.py @@ -0,0 +1,87 @@ + + +def setup_temp_files(config): + try: + os.mkdir(config.configs['tempdir']) + except FileExistsError: + pass + if config.configs['tempdir'][-1] == '/': + config.configs['tempdir'] = config.configs['tempdir'][:-1] + if not config.configs['overwrite_static']: + config.configs['tempdir'] = config.configs['tempdir'] + "/{}".format( + datetime.now().strftime("rlmm_%d_%m_%YT%H%M%S")) + try: + os.mkdir(config.configs['tempdir']) + except FileExistsError: + print("Somehow the directory already exists... exiting") + exit() + else: + try: + shutil.rmtree(config.configs['tempdir']) + os.mkdir(config.configs['tempdir']) + except FileExistsError: + print("Somehow the directory already exists... exiting") + exit() + + config.configs['tempdir'] = FileContext(simulation_workers=1, tmpdir=config.configs['tempdir']) + + for k, v in config.configs.items(): + if k in ['actions', 'systemloader', 'openmmWrapper', 'obsmethods']: + for k_, v_ in config.configs.items(): + if k_ != k: + v.update(k_, v_) + + +def run_from_yaml(yaml, steps=100): + oechem.OEThrow.SetLevel(oechem.OEErrorLevel_Warning) + logger = logging.getLogger(__name__) + logger.setLevel(logging.DEBUG) + logging.getLogger('openforcefield').setLevel(logging.CRITICAL) + logging.getLogger('openmmtools').setLevel(logging.DEBUG) + warnings.filterwarnings("ignore") + + conf_file = yaml + config = Config.load_yaml(conf_file) + setup_temp_files(config) + shutil.copy(conf_file, f"{config.configs['tempdir']()}/config.yaml") + + env = OpenMMEnv(OpenMMEnv.Config(config.configs)) + policy = get_policy(env, config.configs['policy']) + + obs, _, _, data = env.reset() + for i in range(config.configs['general']['max_iters']): + env.config.tempdir.start_step(i + 1) + if data['flew_away']: + obs = data['init_obs'] + + choice = policy.choose_action(obs) + print("Action taken: ", choice[1]) + + obs, reward, done, data = env.step(choice) + + with open(config.configs['tempdir'] + "rundata.pkl", 'wb') as f: + pickle.dump(env.data, f) + + +if __name__ == "__main__": + import logging + import os + import pickle + import shutil + import warnings + from datetime import datetime + + from openeye import oechem + + from rlmm.environment.openmmEnv import OpenMMEnv + from rlmm.rl.Expert import ExpertPolicy, get_policy + from rlmm.utils.config import Config + from rlmm.utils.filecontext import FileContext + + import argparse + + parser = argparse.ArgumentParser() + parser.add_argument('-c', type=str, default='expiriments/jak2/jak2_example_cuda.yaml') + args = parser.parse_args() + + run_from_yaml(args.c) From d6385912ba85176568d6a35fe759cf107d0cc56f Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 20:09:40 -0500 Subject: [PATCH 224/271] updated examplff14SBes --- examples/example1.py | 74 -------------------------- examples/example2.py | 74 -------------------------- expiriments/jak2/jak2_example.py | 90 -------------------------------- 3 files changed, 238 deletions(-) delete mode 100644 examples/example1.py delete mode 100644 examples/example2.py delete mode 100644 expiriments/jak2/jak2_example.py diff --git a/examples/example1.py b/examples/example1.py deleted file mode 100644 index e298bb7..0000000 --- a/examples/example1.py +++ /dev/null @@ -1,74 +0,0 @@ -import os -import pickle -import shutil -from datetime import datetime - -from rlmm.environment.openmmEnv import OpenMMEnv -from rlmm.rl.Expert import ExpertPolicy -from rlmm.utils.config import Config - - -def setup_temp_files(config): - try: - os.mkdir(config.configs['tempdir']) - except FileExistsError: - pass - if config.configs['tempdir'][-1] != '/': - config.configs['tempdir'] = config.configs['tempdir'] + "/" - if not config.configs['overwrite_static']: - config.configs['tempdir'] = config.configs['tempdir'] + "{}/".format( - datetime.now().strftime("rlmm_%d_%m_%YT%H%M%S")) - try: - os.mkdir(config.configs['tempdir']) - except FileExistsError: - print("Somehow the directory already exists... exiting") - exit() - else: - try: - shutil.rmtree(config.configs['tempdir']) - os.mkdir(config.configs['tempdir']) - except FileExistsError: - print("Somehow the directory already exists... exiting") - exit() - - for k, v in config.configs.items(): - if k in ['actions', 'systemloader', 'openmmWrapper', 'obsmethods']: - for k_, v_ in config.configs.items(): - if k_ != k: - v.update(k_, v_) - - -def test_load_test_system(): - import logging - import warnings - import shutil - from openeye import oechem - oechem.OEThrow.SetLevel(oechem.OEErrorLevel_Warning) - logger = logging.getLogger(__name__) - logger.setLevel(logging.DEBUG) - logging.getLogger('openforcefield').setLevel(logging.CRITICAL) - warnings.filterwarnings("ignore") - - conf_file = 'examples/example1_config.yaml' - config = Config.load_yaml(conf_file) - setup_temp_files(config) - shutil.copy(conf_file, config.configs['tempdir'] + "config.yaml") - env = OpenMMEnv(OpenMMEnv.Config(config.configs)) - policy = ExpertPolicy(env, num_returns=-1, sort='dscores', orig_pdb=config.configs['systemloader'].pdb_file_name) - - obs = env.reset() - energies = [] - for i in range(100): - ### MASTER RANK - choice = policy.choose_action(obs) - print("Action taken: ", choice[1]) - - ## SLAVES RANK - obs, reward, done, data = env.step(choice) - energies.append(data['energies']) - with open("rundata.pkl", 'wb') as f: - pickle.dump(env.data, f) - - -if __name__ == '__main__': - test_load_test_system() diff --git a/examples/example2.py b/examples/example2.py deleted file mode 100644 index 4d49e3f..0000000 --- a/examples/example2.py +++ /dev/null @@ -1,74 +0,0 @@ -import os -import pickle -import shutil -from datetime import datetime - -from rlmm.environment.openmmEnv import OpenMMEnv -from rlmm.rl.Expert import ExpertPolicy -from rlmm.utils.config import Config - - -def setup_temp_files(config): - try: - os.mkdir(config.configs['tempdir']) - except FileExistsError: - pass - if config.configs['tempdir'][-1] != '/': - config.configs['tempdir'] = config.configs['tempdir'] + "/" - if not config.configs['overwrite_static']: - config.configs['tempdir'] = config.configs['tempdir'] + "{}/".format( - datetime.now().strftime("rlmm_%d_%m_%YT%H%M%S")) - try: - os.mkdir(config.configs['tempdir']) - except FileExistsError: - print("Somehow the directory already exists... exiting") - exit() - else: - try: - shutil.rmtree(config.configs['tempdir']) - os.mkdir(config.configs['tempdir']) - except FileExistsError: - print("Somehow the directory already exists... exiting") - exit() - - for k, v in config.configs.items(): - if k in ['actions', 'systemloader', 'openmmWrapper', 'obsmethods']: - for k_, v_ in config.configs.items(): - if k_ != k: - v.update(k_, v_) - - -def test_load_test_system(): - import logging - import warnings - import shutil - from openeye import oechem - oechem.OEThrow.SetLevel(oechem.OEErrorLevel_Warning) - logger = logging.getLogger(__name__) - logger.setLevel(logging.DEBUG) - logging.getLogger('openforcefield').setLevel(logging.CRITICAL) - warnings.filterwarnings("ignore") - - conf_file = 'examples/example2_config.yaml' - config = Config.load_yaml(conf_file) - setup_temp_files(config) - shutil.copy(conf_file, config.configs['tempdir'] + "config.yaml") - env = OpenMMEnv(OpenMMEnv.Config(config.configs)) - policy = ExpertPolicy(env, num_returns=-1, sort='dscores', orig_pdb=config.configs['systemloader'].pdb_file_name) - - obs = env.reset() - energies = [] - for i in range(100): - ### MASTER RANK - choice = policy.choose_action(obs) - print("Action taken: ", choice[1]) - - ## SLAVES RANK - obs, reward, done, data = env.step(choice) - energies.append(data['energies']) - with open("rundata.pkl", 'wb') as f: - pickle.dump(env.data, f) - - -if __name__ == '__main__': - test_load_test_system() diff --git a/expiriments/jak2/jak2_example.py b/expiriments/jak2/jak2_example.py deleted file mode 100644 index b3966be..0000000 --- a/expiriments/jak2/jak2_example.py +++ /dev/null @@ -1,90 +0,0 @@ -import os -import pickle -import shutil -from datetime import datetime - -from rlmm.environment.openmmEnv import OpenMMEnv -from rlmm.rl.Expert import ExpertPolicy -from rlmm.utils.config import Config -from rlmm.utils.filecontext import FileContext - - -def setup_temp_files(config): - try: - os.mkdir(config.configs['tempdir']) - except FileExistsError: - pass - if config.configs['tempdir'][-1] == '/': - config.configs['tempdir'] = config.configs['tempdir'][:-1] - if not config.configs['overwrite_static']: - config.configs['tempdir'] = config.configs['tempdir'] + "/{}".format( - datetime.now().strftime("rlmm_%d_%m_%YT%H%M%S")) - try: - os.mkdir(config.configs['tempdir']) - except FileExistsError: - print("Somehow the directory already exists... exiting") - exit() - else: - try: - shutil.rmtree(config.configs['tempdir']) - os.mkdir(config.configs['tempdir']) - except FileExistsError: - print("Somehow the directory already exists... exiting") - exit() - - config.configs['tempdir'] = FileContext(simulation_workers=1, tmpdir=config.configs['tempdir']) - - for k, v in config.configs.items(): - if k in ['actions', 'systemloader', 'openmmWrapper', 'obsmethods']: - for k_, v_ in config.configs.items(): - if k_ != k: - v.update(k_, v_) - - - -def test_load_test_system(): - import logging - import warnings - import shutil - from openeye import oechem - oechem.OEThrow.SetLevel(oechem.OEErrorLevel_Warning) - logger = logging.getLogger(__name__) - logger.setLevel(logging.DEBUG) - logging.getLogger('openforcefield').setLevel(logging.CRITICAL) - logging.getLogger('openmmtools').setLevel(logging.DEBUG) - warnings.filterwarnings("ignore") - - - import argparse - - parser = argparse.ArgumentParser() - parser.add_argument('-c', type=str, default='expiriments/jak2/jak2_example_cuda.yaml') - args = parser.parse_args() - conf_file = args.c - config = Config.load_yaml(conf_file) - setup_temp_files(config) - shutil.copy(conf_file, f"{config.configs['tempdir']()}/config.yaml") - - env = OpenMMEnv(OpenMMEnv.Config(config.configs)) - policy = ExpertPolicy(env, num_returns=50, sort='iscores', optimize=True, trackHScores=False, orig_pdb=config.configs['systemloader'].pdb_file_name) - - obs, _, _, data = env.reset() - energies = [] - for i in range(100): - ### MASTER RANK - env.config.tempdir.start_step(i+1) - if data['flew_away']: - obs = data['init_obs'] - - choice = policy.choose_action(obs) - print("Action taken: ", choice[1]) - - ## SLAVES RANK - obs, reward, done, data = env.step(choice) -# energies.append(data['energies']) -# with open(config.configs['tempdir'] + "rundata.pkl", 'wb') as f: -# pickle.dump(env.data, f) - - -if __name__ == '__main__': - test_load_test_system() From 578688d403f7f830a5438d668d64409a4c5bdf02 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 20:19:07 -0500 Subject: [PATCH 225/271] updated examplff14SBes --- rlmm/rl/Expert.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 4f43325..5e6aa33 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -121,6 +121,8 @@ def __init__(self, env, sort='dscores', self.logger = make_message_writer(env.verbose, self.__class__.__name__) with self.logger("__init__") as logger: self.sort = sort + if self.sort not in ['iscores', 'dscores', 'hscores', 'pscores']: + logger.failure(f"{self.sort} is not a valid sorting method. Exiting", exit_all=True) self.return_docked_pose = return_docked_pose self.num_returns = num_returns self.env = env From 42bf467868407c083bd7c9f701033d834c18bc73 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 20:19:48 -0500 Subject: [PATCH 226/271] updated examplff14SBes --- rlmm/rl/Expert.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 5e6aa33..a020b72 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -141,7 +141,7 @@ def __init__(self, env, sort='dscores', self.optimize = optimize self.dockmethod = oedocking.OEDockMethod_Hybrid if useHybrid else oedocking.OEDockMethod_Chemgauss4 - if (not (self.sort != 'iscore' and self.optimize)) and self.orig_pdb is not None: + if (not (self.sort != 'iscores' and self.optimize)) and self.orig_pdb is not None: pdb = oechem.OEMol() prot = oechem.OEMol() lig = oechem.OEMol() @@ -161,7 +161,7 @@ def __init__(self, env, sort='dscores', self.start_dobj.Initialize(self.start_receptor) assert (self.start_dobj.IsInitialized()) logger.log("done") - elif self.sort != 'iscore' and self.optimize: + elif self.sort != 'iscores' and self.optimize: logger.log("Skipping building inital receptor because optmize is set and sorting method is not iscore") else: logger.log("Skipping building inital receptor because orig_pdb was not provided.") @@ -176,7 +176,7 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos protein = oechem.OEMol(prot) receptor = oechem.OEGraphMol() - if not(self.sort == 'iscore' and self.optimize): + if not(self.sort == 'iscores' and self.optimize): logger.log("Creating receptor from recent pdb, this might take awhile") oedocking.OEMakeReceptor(receptor, protein, lig) dockobj = oedocking.OEDock(self.dockmethod) @@ -200,7 +200,7 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos if res is None: logger.error("Alignment failed and returned none for ", gsmis[idx]) continue - ps, ds, ds_start, ds_old = None, None, None, None + ps, ds, ds_start, ds_old = None, None, None, [] new_mol, new_mol2, gs, action = res if dockobj is not None: From 77a49e29efefd56e5c49e1d5751e9baea26f583e Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 20:22:35 -0500 Subject: [PATCH 227/271] updated examplff14SBes --- rlmm_runner.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/rlmm_runner.py b/rlmm_runner.py index 4f99cbe..de68413 100644 --- a/rlmm_runner.py +++ b/rlmm_runner.py @@ -35,9 +35,9 @@ def setup_temp_files(config): def run_from_yaml(yaml, steps=100): oechem.OEThrow.SetLevel(oechem.OEErrorLevel_Warning) logger = logging.getLogger(__name__) - logger.setLevel(logging.DEBUG) - logging.getLogger('openforcefield').setLevel(logging.CRITICAL) - logging.getLogger('openmmtools').setLevel(logging.DEBUG) + logger.setLevel(logging.WARNING) + logging.getLogger('openforcefield').setLevel(logging.WARNING) + logging.getLogger('openmmtools').setLevel(logging.WARNING) warnings.filterwarnings("ignore") conf_file = yaml From 2170c27b19c5c97c81c59b008e52a89f8ae45cb4 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 20:25:08 -0500 Subject: [PATCH 228/271] updated examplff14SBes --- rlmm/rl/Expert.py | 4 ++-- rlmm_runner.py | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index a020b72..5f53979 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -98,12 +98,12 @@ def choose_action(self, pdb_string): return new_mol2, action -def get_policy(env, config): +def get_policy(env, config, **kwargs): my_module = importlib.import_module('rlmm.rl.Expert') clsmembers = inspect.getmembers(my_module, inspect.isclass) class_matches = (list(filter(lambda x: x[0] == config['module'], clsmembers)))[0] del config['module'] - return class_matches[1].from_config(env, config) + return class_matches[1].from_config(env, config, **kwargs) class ExpertPolicy: diff --git a/rlmm_runner.py b/rlmm_runner.py index de68413..fdb9846 100644 --- a/rlmm_runner.py +++ b/rlmm_runner.py @@ -46,7 +46,7 @@ def run_from_yaml(yaml, steps=100): shutil.copy(conf_file, f"{config.configs['tempdir']()}/config.yaml") env = OpenMMEnv(OpenMMEnv.Config(config.configs)) - policy = get_policy(env, config.configs['policy']) + policy = get_policy(env, config.configs['policy'], orig_pdb=config.configs['systemloader'].pdb_file_name) obs, _, _, data = env.reset() for i in range(config.configs['general']['max_iters']): From 376903726829a42fe7953c071a74537a8079109e Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 20:26:01 -0500 Subject: [PATCH 229/271] updated examplff14SBes --- rlmm/rl/Expert.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 5f53979..2b07e4d 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -108,8 +108,8 @@ def get_policy(env, config, **kwargs): class ExpertPolicy: @classmethod - def from_config(cls, env, config): - return cls(env, **config) + def from_config(cls, env, config, **kwargs): + return cls(env, **config, **kwargs) def __init__(self, env, sort='dscores', return_docked_pose=False, From 809fdfa76ebb3ced40b4bab639d21a69a95d905b Mon Sep 17 00:00:00 2001 From: Austin Date: Sat, 30 May 2020 21:20:44 -0500 Subject: [PATCH 230/271] updated env --- environment.yml => environment.yaml | 31 +++++++++++++++++++---------- 1 file changed, 20 insertions(+), 11 deletions(-) rename environment.yml => environment.yaml (92%) diff --git a/environment.yml b/environment.yaml similarity index 92% rename from environment.yml rename to environment.yaml index cf31c3b..e5b1ff9 100644 --- a/environment.yml +++ b/environment.yaml @@ -1,20 +1,33 @@ name: rlmmdev2 channels: - - omnia - openeye - schrodinger - omnia/label/rc + - anaconda + - omnia - conda-forge - defaults dependencies: + - _libgcc_mutex=0.1=conda_forge + - _openmp_mutex=4.5=0_gnu + - alabaster=0.7.12=py_0 + - ambertools=18.0=0 + - apbs=1.5=hd8ae8d1_0 + - arpack=3.7.0=hc6cf775_1 + - astor=0.7.1=py_0 + - attrs=19.3.0=py_0 - babel=2.8.0=py_0 + - backcall=0.1.0=py_0 + - bleach=3.1.5=pyh9f0ad1d_0 + - blosc=1.18.1=he1b5a44_0 - boost=1.72.0=py37h9de70de_0 - boost-cpp=1.72.0=h8e57a91_0 - brotlipy=0.7.0=py37h8f50634_1000 - bson=0.5.9=py_0 - bzip2=1.0.8=h516909a_2 + - ca-certificates=2020.4.5.1=hecc5488_0 - cairo=1.16.0=hcf35c78_1003 - - certifi=2020.4.5.1=py37hc8dfbb8_0 + - certifi=2020.4.5.1=py37_0 - cffi=1.14.0=py37hd463f26_0 - cftime=1.1.3=py37h03ebfcd_0 - chardet=3.0.4=py37hc8dfbb8_1006 @@ -67,6 +80,7 @@ dependencies: - libcurl=7.69.1=hf7181ac_0 - libedit=3.1.20181209=hc058e9b_0 - libffi=3.2.1=he1b5a44_1007 + - libgcc=7.2.0=h69d50b8_2 - libgcc-ng=9.2.0=h24d8f2e_2 - libgfortran-ng=7.5.0=hdf63c60_6 - libglu=9.0.0=he1b5a44_1001 @@ -92,6 +106,7 @@ dependencies: - lz4-c=1.9.2=he1b5a44_1 - lzo=2.10=h14c3975_1000 - markupsafe=1.1.1=py37h8f50634_1 + - matplotlib=3.2.1=0 - matplotlib-base=3.2.1=py37h30547a4_0 - mdtraj=1.9.4=py37h4112681_0 - mengine=1=h14c3975_1 @@ -120,7 +135,7 @@ dependencies: - openmm=7.4.2=py37_cuda101_rc_1 - openmmforcefields=0.7.2=py37_0 - openmmtools=0.19.0=py37_1 - - openssl=1.1.1g=h516909a_0 + - openssl=1.1.1g=h7b6447c_0 - oset=0.1.3=py37_1 - packaging=20.4=pyh9f0ad1d_0 - pandas=1.0.3=py37h0da4684_1 @@ -133,6 +148,7 @@ dependencies: - perl=5.26.2=h516909a_1006 - pexpect=4.8.0=py37hc8dfbb8_1 - pickleshare=0.7.5=py37hc8dfbb8_1001 + - pigz=2.4=h84994c4_0 - pillow=7.1.2=py37h718be6c_0 - pip=20.0.2=py37_3 - pixman=0.38.0=h516909a_1003 @@ -216,26 +232,19 @@ dependencies: - zlib=1.2.11=h7b6447c_3 - zstd=1.4.4=h6597ccf_3 - pip: - - amberlite==16.0 - - ambertools==17.0 - cloudpickle==1.3.0 - future==0.18.2 - gym==0.17.2 - joblib==0.15.1 - llvmlite==0.32.1 - - mmpbsa-py==16.0 - moleculekit==0.3.1 - numba==0.49.1 - - packmol-memgen==1.1.0rc0 - - parmed==at20RC5+54.g5702a232fe.dirty - - pdb4amber==1.7.dev0 - pyglet==1.5.0 - pyqt5-sip==4.19.18 - pyqtchart==5.12 - pyqtwebengine==5.12.1 - - pytraj==2.0.5 - - sander==16.0 - scikit-learn==0.23.1 - threadpoolctl==2.0.0 - tqdm==4.46.0 +prefix: /home/aclyde/miniconda3/envs/rlmmdev2 From ad380161596ac43e749201e11029055670a624c1 Mon Sep 17 00:00:00 2001 From: Austin Date: Sat, 30 May 2020 21:38:08 -0500 Subject: [PATCH 231/271] updated conf --- expiriments/jak2/jak2_example_cuda.yaml | 24 +++++++++++++++++++----- 1 file changed, 19 insertions(+), 5 deletions(-) diff --git a/expiriments/jak2/jak2_example_cuda.yaml b/expiriments/jak2/jak2_example_cuda.yaml index 4f4f9bf..5b5db35 100644 --- a/expiriments/jak2/jak2_example_cuda.yaml +++ b/expiriments/jak2/jak2_example_cuda.yaml @@ -1,16 +1,28 @@ +general: + max_iters : 100 + env: sim_steps: 1 # one sim step will be 2ps, number of simulations steps to take at a time - samples_per_step: 25 #so every ligand is simulated for 512ps number of sim_steps to take, should be at least 128 to correctly sample mmgbsa scores - movie_frames: 25 # number of snapshots to save per env step, ideally divides samples per step + samples_per_step: 100 #so every ligand is simulated for 512ps number of sim_steps to take, should be at least 128 to correctly sample mmgbsa scores + movie_frames: 100 # number of snapshots to save per env step, ideally divides samples per step verbose: True tempdir: 'runs_ex_moleculegrow/' overwrite_static: False equilibrate: False +policy: + - module: ExpertPolicy + - return_docked_pose : False + - useHybrid : False + - num_returns : 50 + - trackHScores : False + - optimize : True + - sort : iscores + systemloader: - module: PDBLigandSystemBuilder - pdb_file_name: 'rlmm/resources/jak2/5aep_apo.pdb' - - ligand_file_name: 'rlmm/resources/jak2/5aep_lig.mol2' + - ligand_file_name: 'rlmm/resources/jak2/hit1.mol2' - use_pdbfixer: False - explicit: False - method: amber @@ -22,13 +34,15 @@ actions: - allowed_ring_sizes: [3,4,5,6,7,8] - allow_no_modification: False - allow_bonds_between_rings: False + - starting_smiles : c1cc(cc2c1O[C@@]1(CC2=O)CC[N@H+](CC1)Cc1cc(=O)[nH]c(C2CC2)n1)OC + obsmethods: - module: PDBFile openmmWrapper: - module: MCMCOpenMMSimulationWrapper - - n_steps: 50 + - n_steps: 5000 - hybrid: False - displacement_sigma: 0 - ligand_pertubation_samples: 0 @@ -56,6 +70,6 @@ openmmWrapper: { 'Precision' : 'mixed', }, - 'platform': mm.Platform.getPlatformByName('OpenCL') + 'platform': mm.Platform.getPlatformByName('CUDA') } From 03a8d891e293c4a9e0c4d5191e24765145867b62 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 22:14:52 -0500 Subject: [PATCH 232/271] updated examplff14SBes --- rlmm/environment/openmmWrappers/mcmc.py | 73 ++++++++----- rlmm/environment/openmmWrappers/utils.py | 30 +++++- rlmm/environment/systemloader.py | 124 ++--------------------- rlmm/utils/analysis_helpers.py | 21 ++++ 4 files changed, 106 insertions(+), 142 deletions(-) create mode 100644 rlmm/utils/analysis_helpers.py diff --git a/rlmm/environment/openmmWrappers/mcmc.py b/rlmm/environment/openmmWrappers/mcmc.py index 5e4a973..8f690e4 100644 --- a/rlmm/environment/openmmWrappers/mcmc.py +++ b/rlmm/environment/openmmWrappers/mcmc.py @@ -1,7 +1,11 @@ +import copy + import mdtraj as md import numpy as np +from simtk import openmm as mm +from openmmtools import forcefactories from openmmtools import cache -from openmmtools.mcmc import MCMCSampler +from openmmtools.mcmc import MCMCSampler, LangevinSplittingDynamicsMove from openmmtools.states import ThermodynamicState, SamplerState from simtk import unit from tqdm import tqdm @@ -54,39 +58,60 @@ def __init__(self, config_: Config, old_sampler_state=None): cache.global_context_cache.set_platform(self.config.parameters.platform, self.config.parameters.platform_config) - prot_atoms = None - positions, velocities = self.config.systemloader.get_positions(), None else: self.system = self.config.systemloader.system self.topology = self.config.systemloader.topology - past_sampler_state_velocities = old_sampler_state.sampler.sampler_state.velocities - prot_atoms = md.Topology.from_openmm(self.topology).select("protein") positions, velocities = self.config.systemloader.get_positions(), None - sequence_move = mmWrapperUtils.prepare_mcmc(self.topology, self.config) + positions, velocities = self.relax_ligand(positions, velocities) + + thermo_state = ThermodynamicState(system=self.system, + temperature=self.config.parameters.integrator_params['temperature'], + pressure=1.0 * unit.atmosphere if self.config.systemloader.explicit + else None) + sampler_state = SamplerState(positions=positions, velocities=velocities, + box_vectors=self.config.systemloader.boxvec) - self.sampler = MCMCSampler(ThermodynamicState(system=self.system, - temperature=self.config.parameters.integrator_params[ - 'temperature'], - pressure=1.0 * unit.atmosphere if self.config.systemloader.explicit else None) - , SamplerState(positions=positions, velocities=velocities, - box_vectors=self.config.systemloader.boxvec), move=sequence_move) + self.sampler = MCMCSampler(thermo_state, + sampler_state, + move=mmWrapperUtils.prepare_mcmc(self.topology, self.config)) self.sampler.minimize(max_iterations=self.config.parameters.minMaxIters) - # set velocities from temperature - ctx = cache.global_context_cache.get_context(self.sampler.thermodynamic_state)[0] - ctx.setVelocitiesToTemperature(self.config.parameters.integrator_params[ - 'temperature']) - self.sampler.sampler_state.velocities = ctx.getState(getVelocities=True).getVelocities() - - # reassign protein velocities from prior simulation - if prot_atoms is not None: - velocities = self.sampler.sampler_state.velocities - for prot_atom in prot_atoms: - velocities[prot_atom] = past_sampler_state_velocities[prot_atom] - self.sampler.sampler_state.velocities = velocities + def relax_ligand(self, positions, velocities): + with self.logger("relax_ligand") as logger: + cache.global_context_cache.empty() + system = copy.deepcopy(self.config.systemloader._unconstrained_system) + force = mmWrapperUtils.get_backbone_restraint_force(self.topology, positions) + system.addForce(force) + + thermo_state = ThermodynamicState(system=system, + temperature=self.config.parameters.integrator_params['temperature'], + pressure=1.0 * unit.atmosphere if self.config.systemloader.explicit + else None) + sampler_state = SamplerState(positions=positions, velocities=velocities, + box_vectors=self.config.systemloader.boxvec) + + forcefactories.restrain_atoms(thermo_state, sampler_state, mmWrapperUtils.get_ligand_ids(self.topology), sigma= 3.0 * unit.angstrom) + + sampler = MCMCSampler(thermo_state, + sampler_state, + move=LangevinSplittingDynamicsMove(timestep=0.5 * unit.femtosecond, + n_steps=500, + collision_rate=self.config.parameters.integrator_params['collision_rate'], + reassign_velocities=True, + n_restart_attempts=6, + constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance)) + + sampler.minimize(max_iterations=self.config.parameters.minMaxIters) + + logger.log("Build unconstrained system. Relaxing for 25 ps") + sampler.run(100) + positions, velocities = sampler.sampler_state.positions, sampler.sampler_state.velocities + + cache.global_context_cache.empty() + return positions, velocities def run(self, iters, steps_per_iter): """ diff --git a/rlmm/environment/openmmWrappers/utils.py b/rlmm/environment/openmmWrappers/utils.py index 993ec5d..7c6fce9 100644 --- a/rlmm/environment/openmmWrappers/utils.py +++ b/rlmm/environment/openmmWrappers/utils.py @@ -1,8 +1,9 @@ import itertools import subprocess from io import StringIO - +import shutil import mdtraj as md +from simtk import openmm as mm import mdtraj.utils as mdtrajutils import numpy as np import openmmtools @@ -71,6 +72,31 @@ def get_pdb(topology, coords, file_name=None): output.close() return True +def get_ligand_ids(topology): + return md.Topology.from_openmm(topology).select("resn UNL") + +def get_protein_ids(topology): + return md.Topology.from_openmm(topology).select("protein") + +def get_backbone_ids(topology): + return md.Topology.from_openmm(topology).select("protein and backbone") + +def get_selection_ids(topology, sele): + return md.Topology.from_openmm(topology).select(sele) + +def get_backbone_restraint_force(topology, positions): + force = mm.CustomExternalForce('k_restr*periodicdistance(x, y, z, x0, y0, z0)^2') + force.addGlobalParameter("k_restr", 5.0) + force.addPerParticleParameter("x0") + force.addPerParticleParameter("y0") + force.addPerParticleParameter("z0") + positions_ = positions.value_in_unit(unit.nanometer) + for i, atom_id in enumerate(get_backbone_ids(topology)): + pos = positions_[atom_id] + pops = mm.Vec3(pos[0], pos[1], pos[2]) + _ = force.addParticle(int(atom_id), pops) + return force + def detect_ligand_flyaway(traj, eps=2.0): traj = traj.atom_slice(traj.topology.select("protein or resn UNL")) resn = len(list(traj.topology.residues)) @@ -109,6 +135,8 @@ def run_amber_mmgbsa(logger, explicit, tempdir, run_decomp=False): check=True, capture_output=True) complex_prmtop = "stripped.prmtop" traj = "test2.dcd" + else: + shutil.copyfile(com) try: subprocess.run(['ante-MMPBSA.py', diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 9659eac..3c365e2 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -1,10 +1,10 @@ +import copy import os import shutil import subprocess import tempfile from contextlib import contextmanager -import mdtraj as md from openeye import oechem, oequacpac from openforcefield.topology import Molecule from openmmforcefields.generators import SystemGenerator @@ -90,122 +90,6 @@ def __init__(self, config_: Config): def get_mobile(self): return len(self.pdb.positions) - def __setup_system_ex_warmup_amber(self): - curr_path = os.getcwd() - with self.logger("__setup_system_ex_warmup_amber") as logger: - try: - with tempfile.TemporaryDirectory() as dirpath: - shutil.copy(f'{self.config.tempdir()}apo.pdb', f"{dirpath}/apo.pdb") - - cmd.reinitialize() - cmd.load(f'{dirpath}/apo.pdb') - cmd.remove("polymer") - cmd.remove("resn HOH or resn Cl or resn Na") - cmd.save(f'{dirpath}/lig.pdb') - cmd.save(f'{dirpath}/lig.mol2') - ifs = oechem.oemolistream(f'{dirpath}/lig.pdb') - oemol = oechem.OEMol() - oechem.OEReadMolecule(ifs, oemol) - ifs.close() - ofs = oechem.oemolostream() - oemol.SetTitle("UNL") - oechem.OEAddExplicitHydrogens(oemol) - oequacpac.OEAssignCharges(oemol, oequacpac.OEAM1BCCCharges()) - if ofs.open(f'{dirpath}/charged.mol2'): - oechem.OEWriteMolecule(ofs, oemol) - ofs.close() - - cmd.reinitialize() - cmd.load(f'{dirpath}/apo.pdb') - cmd.remove("resn UNL or resn UNK") - cmd.remove("not polymer") - cmd.remove("resn HOH or resn Cl or resn Na") - cmd.remove("hydrogens") - cmd.save(f'{dirpath}/apo.pdb') - - with working_directory(dirpath): - subprocess.run( - f'antechamber -i lig.pdb -fi pdb -o lig.mol2 -fo mol2 -pf y -an y -a charged.mol2 -fa mol2 -ao crg', - shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) - subprocess.run(f'parmchk2 -i lig.mol2 -f mol2 -o lig.frcmod', shell=True, - stdout=subprocess.DEVNULL, - stderr=subprocess.DEVNULL) - try: - subprocess.run(f'pdb4amber -i apo.pdb -o apo_new.pdb --reduce --dry', shell=True, - stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL) - except subprocess.CalledProcessError as e: - logger.error("Known bug, pdb4amber returns error when there was no error", e.output) - pass - - # Wrap tleap - with open('leap.in', 'w+') as leap: - leap.write("source leaprc.protein.ff14SB\n") - leap.write("source leaprc.water.tip3p \n") - leap.write("source leaprc.phosaa10\n") - leap.write("source leaprc.gaff\n") - leap.write("set default PBRadii mbondi3\n") - leap.write("rec = loadPDB apo_new.pdb # May need full filepath?\n") - leap.write("saveAmberParm rec apo.prmtop apo.inpcrd\n") - leap.write("lig = loadmol2 lig.mol2\n") - leap.write("loadAmberParams lig.frcmod\n") - leap.write("saveAmberParm lig lig.prmtop lig.inpcrd\n") - leap.write("com = combine {rec lig}\n") - leap.write("saveAmberParm com us_com.prmtop us_com.inpcrd\n") - leap.write("solvateBox com TIP3PBOX 10\n") - leap.write("saveAmberParm com com.prmtop com.inpcrd\n") - leap.write("quit\n") - try: - subprocess.check_output(f'tleap -f leap.in', shell=True) - except subprocess.CalledProcessError as e: - logger.error("tleap error", e.output.decode("UTF-8")) - exit() - - prmtop = app.AmberPrmtopFile(f'com.prmtop') - inpcrd = app.AmberInpcrdFile(f'com.inpcrd') - for comp in ['us_com', 'com', 'apo', 'lig']: - for ext in ['prmtop', 'inpcrd']: - shutil.copy(f'{dirpath}/{comp}.{ext}', - f"{self.config.tempdir()}com_{self.params_written}.{ext}") - system = prmtop.createSystem(**self.params) - topology, positions = prmtop.topology, inpcrd.positions - - _topology = md.Topology.from_openmm(topology) - cs = 0 - for i, atom in enumerate(_topology.atoms): - if atom.residue.name.lower() in ['hoh', 'cl', 'na']: - continue # Skip these atoms - cs += 1 - system.setParticleMass(i, 0 * unit.dalton) - self.params_written += 1 - return system, topology, positions - except Exception as e: - logger.error("EXCEPTION CAUGHT BAD SPOT", e.output.decode("UTF-8")) - - def __setup_system_ex_warmup_mm(self): - with self.logger("__setup_system_ex_warmup_mm") as logger: - amber_forcefields = ['amber/protein.ff14SB.xml', 'amber/phosaa10', 'amber/tip3p_standard.xml'] - small_molecule_forcefield = 'openff-1.1.0' - # small_molecule_forcefield = 'gaff-2.11' - - openmm_system_generator = SystemGenerator(forcefields=amber_forcefields, - forcefield_kwargs=self.warmupparams, - molecules=[self.mol], - small_molecule_forcefield=small_molecule_forcefield, - ) - - boxvec = self.boxvec - system = openmm_system_generator.create_system(self.topology) - system.setDefaultPeriodicBoxVectors(*boxvec) - - topology = md.Topology.from_openmm(self.topology) - cs = 0 - for i, atom in enumerate(topology.atoms): - if atom.residue.name.lower() in ['hoh', 'cl', 'na']: - continue # Skip these atoms - cs += 1 - system.setParticleMass(i, 0 * unit.dalton) - - return system, self.topology, self.positions def __setup_system_ex_mm(self): with self.logger("__setup_system_ex_mm") as logger: @@ -317,6 +201,9 @@ def __setup_system_ex_amber(self, pdbfile: str = None): f"{self.config.tempdir()}/{comp}_{self.params_written}.{ext}") self.system = prmtop.createSystem(**self.params) + mod_parms = copy.deepcopy(self.params) + mod_parms['constraints'] = None + self._unconstrained_system = prmtop.createSystem(mod_parms) self.boxvec = self.system.getDefaultPeriodicBoxVectors() self.topology, self.positions = prmtop.topology, inpcrd.positions with open("{}".format(self.config.pdb_file_name), 'w') as f: @@ -407,6 +294,9 @@ def __setup_system_im(self, pdbfile: str = None): f"{self.config.tempdir()}/{comp}_{self.params_written}.{ext}") self.system = prmtop.createSystem(**self.params) + mod_parms = copy.deepcopy(self.params) + mod_parms['constraints'] = None + self._unconstrained_system = prmtop.createSystem(mod_parms) self.boxvec = self.system.getDefaultPeriodicBoxVectors() self.topology, self.positions = prmtop.topology, inpcrd.positions with open("{}".format(self.config.pdb_file_name), 'w') as f: diff --git a/rlmm/utils/analysis_helpers.py b/rlmm/utils/analysis_helpers.py new file mode 100644 index 0000000..d002dfb --- /dev/null +++ b/rlmm/utils/analysis_helpers.py @@ -0,0 +1,21 @@ +import glob + + +def create_pbsa_analysis(): + with open("run.sh", 'w') as f: + files = map(lambda x: x.split("/")[0], glob.glob("*/traj.dcd")) + first_run = True + pids = [] + for folder in files: + if first_run: + f.write(f"cd {folder}\n") + first_run = False + else: + f.write(f"cd ../{folder}\n") + f.write(f"ante-MMPBSA.py -p com_{folder}.prmtop -l noslig.prmtop -r nosapo.prmtop -n :UNL\n") + f.write( + f"mpiexec -np 4 MMPBSA.py.MPI -cp com_{folder}.prmtop -lp noslig.prmtop -rp nosapo.prmtop -y traj.dcd -i ../../mmpbsa_input.txt -prefix gbsa_ &\n") + f.write(f"process_id{folder}=$!\n") + pids.append(f"wait $process_id{folder}") + for pid in pids: + f.write(pid + "\n") From bc66a866343a4e2b513515bc1406bd0944304790 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 22:15:57 -0500 Subject: [PATCH 233/271] updated examplff14SBes --- rlmm/environment/systemloader.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 3c365e2..18c07ff 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -203,7 +203,7 @@ def __setup_system_ex_amber(self, pdbfile: str = None): self.system = prmtop.createSystem(**self.params) mod_parms = copy.deepcopy(self.params) mod_parms['constraints'] = None - self._unconstrained_system = prmtop.createSystem(mod_parms) + self._unconstrained_system = prmtop.createSystem(**mod_parms) self.boxvec = self.system.getDefaultPeriodicBoxVectors() self.topology, self.positions = prmtop.topology, inpcrd.positions with open("{}".format(self.config.pdb_file_name), 'w') as f: @@ -296,7 +296,7 @@ def __setup_system_im(self, pdbfile: str = None): self.system = prmtop.createSystem(**self.params) mod_parms = copy.deepcopy(self.params) mod_parms['constraints'] = None - self._unconstrained_system = prmtop.createSystem(mod_parms) + self._unconstrained_system = prmtop.createSystem(**mod_parms) self.boxvec = self.system.getDefaultPeriodicBoxVectors() self.topology, self.positions = prmtop.topology, inpcrd.positions with open("{}".format(self.config.pdb_file_name), 'w') as f: From 4ba85b7bf474a4aee953e32075b12164ae3e645f Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 22:34:10 -0500 Subject: [PATCH 234/271] updated examplff14SBes --- rlmm/environment/openmmWrappers/mcmc.py | 17 +++++++++++------ rlmm/environment/openmmWrappers/utils.py | 11 ++++++++--- 2 files changed, 19 insertions(+), 9 deletions(-) diff --git a/rlmm/environment/openmmWrappers/mcmc.py b/rlmm/environment/openmmWrappers/mcmc.py index 8f690e4..184be14 100644 --- a/rlmm/environment/openmmWrappers/mcmc.py +++ b/rlmm/environment/openmmWrappers/mcmc.py @@ -83,18 +83,23 @@ def relax_ligand(self, positions, velocities): with self.logger("relax_ligand") as logger: cache.global_context_cache.empty() system = copy.deepcopy(self.config.systemloader._unconstrained_system) - force = mmWrapperUtils.get_backbone_restraint_force(self.topology, positions) - system.addForce(force) - thermo_state = ThermodynamicState(system=system, + thermo_state_ = ThermodynamicState(system=system, temperature=self.config.parameters.integrator_params['temperature'], pressure=1.0 * unit.atmosphere if self.config.systemloader.explicit else None) + + force = mmWrapperUtils.get_backbone_restraint_force(self.topology, positions, self.explicit, thermo_state_.kT / 3.0**2) + del thermo_state_ + system.addForce(force) + + thermo_state = ThermodynamicState(system=system, + temperature=self.config.parameters.integrator_params['temperature'], + pressure=1.0 * unit.atmosphere if self.config.systemloader.explicit + else None) sampler_state = SamplerState(positions=positions, velocities=velocities, box_vectors=self.config.systemloader.boxvec) - forcefactories.restrain_atoms(thermo_state, sampler_state, mmWrapperUtils.get_ligand_ids(self.topology), sigma= 3.0 * unit.angstrom) - sampler = MCMCSampler(thermo_state, sampler_state, move=LangevinSplittingDynamicsMove(timestep=0.5 * unit.femtosecond, @@ -107,7 +112,7 @@ def relax_ligand(self, positions, velocities): sampler.minimize(max_iterations=self.config.parameters.minMaxIters) logger.log("Build unconstrained system. Relaxing for 25 ps") - sampler.run(100) + sampler.run(40) positions, velocities = sampler.sampler_state.positions, sampler.sampler_state.velocities cache.global_context_cache.empty() diff --git a/rlmm/environment/openmmWrappers/utils.py b/rlmm/environment/openmmWrappers/utils.py index 7c6fce9..d81e248 100644 --- a/rlmm/environment/openmmWrappers/utils.py +++ b/rlmm/environment/openmmWrappers/utils.py @@ -84,9 +84,14 @@ def get_backbone_ids(topology): def get_selection_ids(topology, sele): return md.Topology.from_openmm(topology).select(sele) -def get_backbone_restraint_force(topology, positions): - force = mm.CustomExternalForce('k_restr*periodicdistance(x, y, z, x0, y0, z0)^2') - force.addGlobalParameter("k_restr", 5.0) +def get_backbone_restraint_force(topology, positions, explicit, K): + if explicit: + energy_expression = '(k_restr/2)*periodicdistance(x, y, z, x0, y0, z0)^2' # periodic distance + else: + energy_expression = '(k_restr/2)*((x-x0)^2 + (y-y0)^2 + (z-z0)^2)' # non-periodic distance + + force = mm.CustomExternalForce(energy_expression) + force.addGlobalParameter("k_restr", K) force.addPerParticleParameter("x0") force.addPerParticleParameter("y0") force.addPerParticleParameter("z0") From 399c45a29ef1eecc5da2649700b19e7d6d08de14 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 22:43:24 -0500 Subject: [PATCH 235/271] updated examplff14SBes --- rlmm/environment/openmmWrappers/mcmc.py | 7 +++++-- rlmm/environment/openmmWrappers/utils.py | 20 +++++++++++++++++++- rlmm_runner.py | 6 +++--- 3 files changed, 27 insertions(+), 6 deletions(-) diff --git a/rlmm/environment/openmmWrappers/mcmc.py b/rlmm/environment/openmmWrappers/mcmc.py index 184be14..c0bac4e 100644 --- a/rlmm/environment/openmmWrappers/mcmc.py +++ b/rlmm/environment/openmmWrappers/mcmc.py @@ -89,9 +89,12 @@ def relax_ligand(self, positions, velocities): pressure=1.0 * unit.atmosphere if self.config.systemloader.explicit else None) - force = mmWrapperUtils.get_backbone_restraint_force(self.topology, positions, self.explicit, thermo_state_.kT / 3.0**2) + pforce = mmWrapperUtils.get_backbone_restraint_force(self.topology, positions, self.explicit, K=5.0) + lforce = mmWrapperUtils.get_ligand_restraint_force(self.topology, positions, self.explicit, K=thermo_state_.kT / 3.0 ** 2) + del thermo_state_ - system.addForce(force) + system.addForce(pforce) + system.addForce(lforce) thermo_state = ThermodynamicState(system=system, temperature=self.config.parameters.integrator_params['temperature'], diff --git a/rlmm/environment/openmmWrappers/utils.py b/rlmm/environment/openmmWrappers/utils.py index d81e248..71e9a87 100644 --- a/rlmm/environment/openmmWrappers/utils.py +++ b/rlmm/environment/openmmWrappers/utils.py @@ -84,7 +84,7 @@ def get_backbone_ids(topology): def get_selection_ids(topology, sele): return md.Topology.from_openmm(topology).select(sele) -def get_backbone_restraint_force(topology, positions, explicit, K): +def get_backbone_restraint_force(topology, positions, explicit, K=5.0): if explicit: energy_expression = '(k_restr/2)*periodicdistance(x, y, z, x0, y0, z0)^2' # periodic distance else: @@ -102,6 +102,24 @@ def get_backbone_restraint_force(topology, positions, explicit, K): _ = force.addParticle(int(atom_id), pops) return force +def get_ligand_restraint_force(topology, positions, explicit, K=5.0): + if explicit: + energy_expression = '(k_restr/2)*periodicdistance(x, y, z, x0, y0, z0)^2' # periodic distance + else: + energy_expression = '(k_restr/2)*((x-x0)^2 + (y-y0)^2 + (z-z0)^2)' # non-periodic distance + + force = mm.CustomExternalForce(energy_expression) + force.addGlobalParameter("k_restr", K) + force.addPerParticleParameter("x0") + force.addPerParticleParameter("y0") + force.addPerParticleParameter("z0") + positions_ = positions.value_in_unit(unit.nanometer) + for i, atom_id in enumerate(get_ligand_ids(topology)): + pos = positions_[atom_id] + pops = mm.Vec3(pos[0], pos[1], pos[2]) + _ = force.addParticle(int(atom_id), pops) + return force + def detect_ligand_flyaway(traj, eps=2.0): traj = traj.atom_slice(traj.topology.select("protein or resn UNL")) resn = len(list(traj.topology.residues)) diff --git a/rlmm_runner.py b/rlmm_runner.py index fdb9846..79ce268 100644 --- a/rlmm_runner.py +++ b/rlmm_runner.py @@ -35,9 +35,9 @@ def setup_temp_files(config): def run_from_yaml(yaml, steps=100): oechem.OEThrow.SetLevel(oechem.OEErrorLevel_Warning) logger = logging.getLogger(__name__) - logger.setLevel(logging.WARNING) - logging.getLogger('openforcefield').setLevel(logging.WARNING) - logging.getLogger('openmmtools').setLevel(logging.WARNING) + logger.setLevel(logging.ERROR) + logging.getLogger('openforcefield').setLevel(logging.ERROR) + logging.getLogger('openmmtools').setLevel(logging.ERROR) warnings.filterwarnings("ignore") conf_file = yaml From 25f027cc7094ca217d71fcd6bf7726b0aec3619c Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 23:00:28 -0500 Subject: [PATCH 236/271] updated examplff14SBes --- rlmm/environment/openmmWrappers/mcmc.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/rlmm/environment/openmmWrappers/mcmc.py b/rlmm/environment/openmmWrappers/mcmc.py index c0bac4e..a4f267d 100644 --- a/rlmm/environment/openmmWrappers/mcmc.py +++ b/rlmm/environment/openmmWrappers/mcmc.py @@ -106,7 +106,7 @@ def relax_ligand(self, positions, velocities): sampler = MCMCSampler(thermo_state, sampler_state, move=LangevinSplittingDynamicsMove(timestep=0.5 * unit.femtosecond, - n_steps=500, + n_steps=100, collision_rate=self.config.parameters.integrator_params['collision_rate'], reassign_velocities=True, n_restart_attempts=6, @@ -114,8 +114,8 @@ def relax_ligand(self, positions, velocities): sampler.minimize(max_iterations=self.config.parameters.minMaxIters) - logger.log("Build unconstrained system. Relaxing for 25 ps") - sampler.run(40) + logger.log("Build unconstrained system. Relaxing for 2.5 ps") + sampler.run(50) positions, velocities = sampler.sampler_state.positions, sampler.sampler_state.velocities cache.global_context_cache.empty() From 7a6fe294ca7fbf59d4bf0274b88731c7a8d0f783 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 23:02:25 -0500 Subject: [PATCH 237/271] updated examplff14SBes --- rlmm/environment/openmmWrappers/mcmc.py | 2 +- rlmm/environment/openmmWrappers/utils.py | 19 +++++++++++++++++++ 2 files changed, 20 insertions(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrappers/mcmc.py b/rlmm/environment/openmmWrappers/mcmc.py index a4f267d..2340640 100644 --- a/rlmm/environment/openmmWrappers/mcmc.py +++ b/rlmm/environment/openmmWrappers/mcmc.py @@ -89,7 +89,7 @@ def relax_ligand(self, positions, velocities): pressure=1.0 * unit.atmosphere if self.config.systemloader.explicit else None) - pforce = mmWrapperUtils.get_backbone_restraint_force(self.topology, positions, self.explicit, K=5.0) + pforce = mmWrapperUtils.get_protein_restraint_force(self.topology, positions, self.explicit, K=5.0) lforce = mmWrapperUtils.get_ligand_restraint_force(self.topology, positions, self.explicit, K=thermo_state_.kT / 3.0 ** 2) del thermo_state_ diff --git a/rlmm/environment/openmmWrappers/utils.py b/rlmm/environment/openmmWrappers/utils.py index 71e9a87..bdd4ac9 100644 --- a/rlmm/environment/openmmWrappers/utils.py +++ b/rlmm/environment/openmmWrappers/utils.py @@ -84,6 +84,25 @@ def get_backbone_ids(topology): def get_selection_ids(topology, sele): return md.Topology.from_openmm(topology).select(sele) +def get_protein_restraint_force(topology, positions, explicit, K=5.0): + if explicit: + energy_expression = '(k_restr/2)*periodicdistance(x, y, z, x0, y0, z0)^2' # periodic distance + else: + energy_expression = '(k_restr/2)*((x-x0)^2 + (y-y0)^2 + (z-z0)^2)' # non-periodic distance + + force = mm.CustomExternalForce(energy_expression) + force.addGlobalParameter("k_restr", K) + force.addPerParticleParameter("x0") + force.addPerParticleParameter("y0") + force.addPerParticleParameter("z0") + positions_ = positions.value_in_unit(unit.nanometer) + for i, atom_id in enumerate(get_protein_ids(topology)): + pos = positions_[atom_id] + pops = mm.Vec3(pos[0], pos[1], pos[2]) + _ = force.addParticle(int(atom_id), pops) + return force + + def get_backbone_restraint_force(topology, positions, explicit, K=5.0): if explicit: energy_expression = '(k_restr/2)*periodicdistance(x, y, z, x0, y0, z0)^2' # periodic distance From 8f44e4eed826b43f7c67f4cd5ac75f50f21288a9 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 23:20:53 -0500 Subject: [PATCH 238/271] updated examplff14SBes --- rlmm/environment/openmmEnv.py | 8 ++++---- rlmm/environment/openmmWrappers/utils.py | 8 +++----- 2 files changed, 7 insertions(+), 9 deletions(-) diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index 32b772e..d0020e6 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -112,8 +112,8 @@ def step(self, action, sim_steps=10): self.openmm_simulation.run(self.samples_per_step, self.sim_steps) self.openmm_simulation.run_amber_mmgbsa() traj = self.openmm_simulation.writetraj() - flew_away = detect_ligand_flyaway(traj) - logger.log("FLYAWAY:", flew_away) + flew_away, d = detect_ligand_flyaway(traj, return_difference=True) + logger.log(f"FLEWAWAY: {flew_away}, with distance {d}") return self.get_obs(), 0, False, {'flew_away': flew_away, 'init_obs': init_obs} @@ -134,8 +134,8 @@ def reset(self): self.openmm_simulation.run(self.samples_per_step, self.sim_steps) self.openmm_simulation.run_amber_mmgbsa() traj = self.openmm_simulation.writetraj() - flew_away = detect_ligand_flyaway(traj) - logger.log("FLYAWAY:", flew_away) + flew_away, d = detect_ligand_flyaway(traj, return_difference=True) + logger.log(f"FLEWAWAY: {flew_away}, with distance {d}") return self.get_obs(), 0, False, {'flew_away' : flew_away, 'init_obs' : init_obs} diff --git a/rlmm/environment/openmmWrappers/utils.py b/rlmm/environment/openmmWrappers/utils.py index bdd4ac9..ecae5a7 100644 --- a/rlmm/environment/openmmWrappers/utils.py +++ b/rlmm/environment/openmmWrappers/utils.py @@ -139,7 +139,7 @@ def get_ligand_restraint_force(topology, positions, explicit, K=5.0): _ = force.addParticle(int(atom_id), pops) return force -def detect_ligand_flyaway(traj, eps=2.0): +def detect_ligand_flyaway(traj, eps=2.0, return_difference=False): traj = traj.atom_slice(traj.topology.select("protein or resn UNL")) resn = len(list(traj.topology.residues)) group_1 = list(range(resn)) @@ -155,10 +155,8 @@ def detect_ligand_flyaway(traj, eps=2.0): pairs = list(itertools.product(group_1, group_2)) res = md.compute_distances(traj, pairs) distances = np.quantile(res, 0.5, axis=1) - if np.abs(np.mean(distances[:int(distances.shape[0] * 0.1)]) - np.mean(distances[int(distances.shape[0]* 0.9):])) >= eps: - return True - else: - return False + difference = np.abs(np.mean(distances[:int(distances.shape[0] * 0.1)]) - np.mean(distances[int(distances.shape[0]* 0.9):])) + return difference >= eps if not return_difference else (difference >= eps, difference) def run_amber_mmgbsa(logger, explicit, tempdir, run_decomp=False): From 9d9d0a77a6c092156a962198b6767b1699cc28b4 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 23:36:05 -0500 Subject: [PATCH 239/271] updated examplff14SBes --- rlmm/environment/openmmWrappers/mcmc.py | 8 ++++---- rlmm/environment/openmmWrappers/utils.py | 4 ++-- rlmm/rl/Expert.py | 8 +++++++- 3 files changed, 13 insertions(+), 7 deletions(-) diff --git a/rlmm/environment/openmmWrappers/mcmc.py b/rlmm/environment/openmmWrappers/mcmc.py index 2340640..9105e33 100644 --- a/rlmm/environment/openmmWrappers/mcmc.py +++ b/rlmm/environment/openmmWrappers/mcmc.py @@ -105,8 +105,8 @@ def relax_ligand(self, positions, velocities): sampler = MCMCSampler(thermo_state, sampler_state, - move=LangevinSplittingDynamicsMove(timestep=0.5 * unit.femtosecond, - n_steps=100, + move=LangevinSplittingDynamicsMove(timestep=0.1 * unit.femtosecond, + n_steps=1000, collision_rate=self.config.parameters.integrator_params['collision_rate'], reassign_velocities=True, n_restart_attempts=6, @@ -114,8 +114,8 @@ def relax_ligand(self, positions, velocities): sampler.minimize(max_iterations=self.config.parameters.minMaxIters) - logger.log("Build unconstrained system. Relaxing for 2.5 ps") - sampler.run(50) + logger.log("Build unconstrained system. Relaxing for 1 ps") + sampler.run(10) positions, velocities = sampler.sampler_state.positions, sampler.sampler_state.velocities cache.global_context_cache.empty() diff --git a/rlmm/environment/openmmWrappers/utils.py b/rlmm/environment/openmmWrappers/utils.py index ecae5a7..a7ae2e0 100644 --- a/rlmm/environment/openmmWrappers/utils.py +++ b/rlmm/environment/openmmWrappers/utils.py @@ -96,7 +96,7 @@ def get_protein_restraint_force(topology, positions, explicit, K=5.0): force.addPerParticleParameter("y0") force.addPerParticleParameter("z0") positions_ = positions.value_in_unit(unit.nanometer) - for i, atom_id in enumerate(get_protein_ids(topology)): + for i, atom_id in enumerate(md.Topology.from_openmm(topology).select("protein and (not type H)")): pos = positions_[atom_id] pops = mm.Vec3(pos[0], pos[1], pos[2]) _ = force.addParticle(int(atom_id), pops) @@ -133,7 +133,7 @@ def get_ligand_restraint_force(topology, positions, explicit, K=5.0): force.addPerParticleParameter("y0") force.addPerParticleParameter("z0") positions_ = positions.value_in_unit(unit.nanometer) - for i, atom_id in enumerate(get_ligand_ids(topology)): + for i, atom_id in enumerate(md.Topology.from_openmm(topology).select("resn UNL and (not type H)")): pos = positions_[atom_id] pops = mm.Vec3(pos[0], pos[1], pos[2]) _ = force.addParticle(int(atom_id), pops) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 2b07e4d..1db2b9b 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -4,7 +4,7 @@ import traceback import numpy as np -from openeye import oechem, oedocking +from openeye import oechem, oedocking, oeszybki from rlmm.utils.loggers import make_message_writer @@ -227,6 +227,12 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos ds_old.append(dockedpose2.GetEnergy()) ds_old_scores.append(ds_old) + opts = oeszybki.OESzybkiOptions() + opts.GetGeneralOptions().SetForceFieldType(oeszybki.OEForceFieldType_SMIRNOFF) + sz = oeszybki.OESzybki(opts) + results = oeszybki.OESzybkiResults() + if not sz(new_mol, results): + logger.failure("Szybki failured.", exit_all=True) new_mol2 = oechem.OEMol(new_mol) oechem.OEAssignAromaticFlags(new_mol) oechem.OEAssignAromaticFlags(new_mol2) From ba6d35fae23dabc314ca63fb0838091741e17a72 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 23:36:47 -0500 Subject: [PATCH 240/271] updated examplff14SBes --- rlmm/rl/Expert.py | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 1db2b9b..dce4a08 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -227,6 +227,11 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos ds_old.append(dockedpose2.GetEnergy()) ds_old_scores.append(ds_old) + + oechem.OEAssignAromaticFlags(new_mol) + oechem.OEAddExplicitHydrogens(new_mol) + oechem.OE3DToInternalStereo(new_mol) + opts = oeszybki.OESzybkiOptions() opts.GetGeneralOptions().SetForceFieldType(oeszybki.OEForceFieldType_SMIRNOFF) sz = oeszybki.OESzybki(opts) @@ -234,12 +239,7 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos if not sz(new_mol, results): logger.failure("Szybki failured.", exit_all=True) new_mol2 = oechem.OEMol(new_mol) - oechem.OEAssignAromaticFlags(new_mol) - oechem.OEAssignAromaticFlags(new_mol2) - oechem.OEAddExplicitHydrogens(new_mol) - oechem.OEAddExplicitHydrogens(new_mol2) - oechem.OE3DToInternalStereo(new_mol) - oechem.OE3DToInternalStereo(new_mol2) + gs = oechem.OECreateSmiString( new_mol, oechem.OESMILESFlag_DEFAULT | oechem.OESMILESFlag_Hydrogens | oechem.OESMILESFlag_Isotopes | oechem.OESMILESFlag_BondStereo From f7a1661cf1fb7736db6e00d344d44d4644a94e58 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sat, 30 May 2020 23:53:34 -0500 Subject: [PATCH 241/271] updated examplff14SBes --- rlmm/environment/actions.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index 2e7bc27..8bfc53a 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -338,9 +338,9 @@ def fastrocs_query(self, qmol, numHits, host): continue if first: - logger.log("%s/%s" % ("current", "total")) + # logger.log("%s/%s" % ("current", "total")) first = False - logger.log("%i/%i" % (current, total)) + # logger.log("%i/%i" % (current, total)) if total <= current: break results = s.QueryResults(idx) From 1a4fd4018fb255218058f18f7168271dad778860 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 31 May 2020 00:41:44 -0500 Subject: [PATCH 242/271] updated examplff14SBes --- rlmm/environment/openmmWrappers/mcmc.py | 3 ++- rlmm/environment/systemloader.py | 16 ++++++++++------ 2 files changed, 12 insertions(+), 7 deletions(-) diff --git a/rlmm/environment/openmmWrappers/mcmc.py b/rlmm/environment/openmmWrappers/mcmc.py index 9105e33..b4f8321 100644 --- a/rlmm/environment/openmmWrappers/mcmc.py +++ b/rlmm/environment/openmmWrappers/mcmc.py @@ -65,7 +65,8 @@ def __init__(self, config_: Config, old_sampler_state=None): self.topology = self.config.systemloader.topology positions, velocities = self.config.systemloader.get_positions(), None - positions, velocities = self.relax_ligand(positions, velocities) + if self.config.systemloader.relax_ligand: + positions, velocities = self.relax_ligand(positions, velocities) thermo_state = ThermodynamicState(system=self.system, temperature=self.config.parameters.integrator_params['temperature'], diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 18c07ff..89627ae 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -35,6 +35,7 @@ def update(self, k, v): self.__dict__[k] = v def __init__(self, config_dict): + self.relax_ligand = config_dict['relax_ligand'] self.use_pdbfixer = config_dict['use_pdbfixer'] self.tempdir = None self.method = config_dict['method'] @@ -201,9 +202,10 @@ def __setup_system_ex_amber(self, pdbfile: str = None): f"{self.config.tempdir()}/{comp}_{self.params_written}.{ext}") self.system = prmtop.createSystem(**self.params) - mod_parms = copy.deepcopy(self.params) - mod_parms['constraints'] = None - self._unconstrained_system = prmtop.createSystem(**mod_parms) + if self.config.relax_ligand: + mod_parms = copy.deepcopy(self.params) + mod_parms['constraints'] = None + self._unconstrained_system = prmtop.createSystem(**mod_parms) self.boxvec = self.system.getDefaultPeriodicBoxVectors() self.topology, self.positions = prmtop.topology, inpcrd.positions with open("{}".format(self.config.pdb_file_name), 'w') as f: @@ -294,9 +296,11 @@ def __setup_system_im(self, pdbfile: str = None): f"{self.config.tempdir()}/{comp}_{self.params_written}.{ext}") self.system = prmtop.createSystem(**self.params) - mod_parms = copy.deepcopy(self.params) - mod_parms['constraints'] = None - self._unconstrained_system = prmtop.createSystem(**mod_parms) + + if self.config.relax_ligand: + mod_parms = copy.deepcopy(self.params) + mod_parms['constraints'] = None + self._unconstrained_system = prmtop.createSystem(**mod_parms) self.boxvec = self.system.getDefaultPeriodicBoxVectors() self.topology, self.positions = prmtop.topology, inpcrd.positions with open("{}".format(self.config.pdb_file_name), 'w') as f: From ae931bb80a560fe9c1b6b7912978523bb1568a92 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 31 May 2020 00:43:53 -0500 Subject: [PATCH 243/271] updated examplff14SBes --- rlmm/environment/openmmWrappers/mcmc.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/openmmWrappers/mcmc.py b/rlmm/environment/openmmWrappers/mcmc.py index b4f8321..cd0ba87 100644 --- a/rlmm/environment/openmmWrappers/mcmc.py +++ b/rlmm/environment/openmmWrappers/mcmc.py @@ -65,7 +65,7 @@ def __init__(self, config_: Config, old_sampler_state=None): self.topology = self.config.systemloader.topology positions, velocities = self.config.systemloader.get_positions(), None - if self.config.systemloader.relax_ligand: + if self.config.systemloader.config.relax_ligand: positions, velocities = self.relax_ligand(positions, velocities) thermo_state = ThermodynamicState(system=self.system, From eea09967d516ef2861479ec85bd7a87c5454fc60 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 31 May 2020 00:44:23 -0500 Subject: [PATCH 244/271] updated examplff14SBes --- expiriments/jak2/jak2_example_cuda.yaml | 18 ++++++++++-------- 1 file changed, 10 insertions(+), 8 deletions(-) diff --git a/expiriments/jak2/jak2_example_cuda.yaml b/expiriments/jak2/jak2_example_cuda.yaml index 5b5db35..1e94381 100644 --- a/expiriments/jak2/jak2_example_cuda.yaml +++ b/expiriments/jak2/jak2_example_cuda.yaml @@ -17,15 +17,17 @@ policy: - num_returns : 50 - trackHScores : False - optimize : True - - sort : iscores + - sort : dscores systemloader: - module: PDBLigandSystemBuilder - pdb_file_name: 'rlmm/resources/jak2/5aep_apo.pdb' - ligand_file_name: 'rlmm/resources/jak2/hit1.mol2' - use_pdbfixer: False - - explicit: False + - explicit: True - method: amber + - relax_ligand: False + actions: - module: MoleculePiecewiseGrow @@ -51,11 +53,11 @@ openmmWrapper: 'minMaxIters': 0, 'createSystem': { 'rigidWater': True, - 'removeCMMotion': True, -# 'ewaldErrorTolerance': 0.0005, -# 'nonbondedMethod': app.PME, - 'implicitSolvent': app.GBn2, - 'nonbondedMethod': app.CutoffNonPeriodic, + 'removeCMMotion': False, + 'ewaldErrorTolerance': 0.0005, + 'nonbondedMethod': app.PME, +# 'implicitSolvent': app.GBn2, +# 'nonbondedMethod': app.CutoffNonPeriodic, 'nonbondedCutoff': 0.9 * unit.nanometer, 'constraints': app.HBonds }, @@ -70,6 +72,6 @@ openmmWrapper: { 'Precision' : 'mixed', }, - 'platform': mm.Platform.getPlatformByName('CUDA') + 'platform': mm.Platform.getPlatformByName('OpenCL') } From 02049c1fce51bc338af851a4ab0877d7783e3767 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 31 May 2020 00:56:43 -0500 Subject: [PATCH 245/271] updated examplff14SBes --- rlmm/environment/actions.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index 8bfc53a..c012b2d 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -322,9 +322,10 @@ def fastrocs_query(self, qmol, numHits, host): s = ServerProxy("http://" + host) data = Binary(bytes) - idx = s.SubmitQuery(data, numHits) + # idx = s.SubmitQuery(data, numHits) + dargs = {'altStarts' : None, 'tversky' : False, 'shapeOnly' : True} - dargs = {'altStarts' : None, 'tversky' : True, 'shapeOnly' : False} + idx = s.SubmitQuery(data, numHits, 'oeb', 'oeb', dargs) first = False while True: From a5e03d007f7600c51b0b2b47f36978e872aef23a Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 31 May 2020 01:03:31 -0500 Subject: [PATCH 246/271] updated examplff14SBes --- rlmm/environment/actions.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index c012b2d..9164f79 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -323,7 +323,8 @@ def fastrocs_query(self, qmol, numHits, host): s = ServerProxy("http://" + host) data = Binary(bytes) # idx = s.SubmitQuery(data, numHits) - dargs = {'altStarts' : None, 'tversky' : False, 'shapeOnly' : True} + + dargs = {'altStarts' : 'random', 'tversky' : True, 'shapeOnly' : True} idx = s.SubmitQuery(data, numHits, 'oeb', 'oeb', dargs) From a64d8142a16821217c7b662110a2541b77c0ae7a Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 31 May 2020 01:10:41 -0500 Subject: [PATCH 247/271] updated examplff14SBes --- rlmm/environment/actions.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index 9164f79..e1af0fa 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -324,7 +324,7 @@ def fastrocs_query(self, qmol, numHits, host): data = Binary(bytes) # idx = s.SubmitQuery(data, numHits) - dargs = {'altStarts' : 'random', 'tversky' : True, 'shapeOnly' : True} + dargs = {'altStarts' : 'random', 'tversky' : False, 'shapeOnly' : True} idx = s.SubmitQuery(data, numHits, 'oeb', 'oeb', dargs) From 94b5077c8d428562a809525663f04de5fa7aa258 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 31 May 2020 01:16:58 -0500 Subject: [PATCH 248/271] updated examplff14SBes --- rlmm/environment/openmmEnv.py | 7 ++++--- rlmm/environment/openmmWrappers/utils.py | 4 +++- 2 files changed, 7 insertions(+), 4 deletions(-) diff --git a/rlmm/environment/openmmEnv.py b/rlmm/environment/openmmEnv.py index d0020e6..78853ce 100644 --- a/rlmm/environment/openmmEnv.py +++ b/rlmm/environment/openmmEnv.py @@ -9,7 +9,7 @@ from rlmm.utils.config import Config from rlmm.utils.loggers import make_message_writer -from rlmm.environment.openmmWrappers.utils import detect_ligand_flyaway +from rlmm.environment.openmmWrappers.utils import detect_ligand_flyaway, get_pocket_residues class EnvStepData: @@ -112,7 +112,7 @@ def step(self, action, sim_steps=10): self.openmm_simulation.run(self.samples_per_step, self.sim_steps) self.openmm_simulation.run_amber_mmgbsa() traj = self.openmm_simulation.writetraj() - flew_away, d = detect_ligand_flyaway(traj, return_difference=True) + flew_away, d = detect_ligand_flyaway(traj, self.pocket_residues, return_difference=True) logger.log(f"FLEWAWAY: {flew_away}, with distance {d}") return self.get_obs(), 0, False, {'flew_away': flew_away, 'init_obs': init_obs} @@ -134,7 +134,8 @@ def reset(self): self.openmm_simulation.run(self.samples_per_step, self.sim_steps) self.openmm_simulation.run_amber_mmgbsa() traj = self.openmm_simulation.writetraj() - flew_away, d = detect_ligand_flyaway(traj, return_difference=True) + self.pocket_residues = get_pocket_residues(traj) + flew_away, d = detect_ligand_flyaway(traj, self.pocket_residues, return_difference=True) logger.log(f"FLEWAWAY: {flew_away}, with distance {d}") return self.get_obs(), 0, False, {'flew_away' : flew_away, 'init_obs' : init_obs} diff --git a/rlmm/environment/openmmWrappers/utils.py b/rlmm/environment/openmmWrappers/utils.py index a7ae2e0..97b40f7 100644 --- a/rlmm/environment/openmmWrappers/utils.py +++ b/rlmm/environment/openmmWrappers/utils.py @@ -139,7 +139,7 @@ def get_ligand_restraint_force(topology, positions, explicit, K=5.0): _ = force.addParticle(int(atom_id), pops) return force -def detect_ligand_flyaway(traj, eps=2.0, return_difference=False): +def get_pocket_residues(traj): traj = traj.atom_slice(traj.topology.select("protein or resn UNL")) resn = len(list(traj.topology.residues)) group_1 = list(range(resn)) @@ -149,7 +149,9 @@ def detect_ligand_flyaway(traj, eps=2.0, return_difference=False): pocket_resids = list(np.where(res[0] <= 5)[0] + 1) pocket_resids = ["resid {}".format(id) for id in pocket_resids] pocket_resids = " or ".join(pocket_resids) + return pocket_resids +def detect_ligand_flyaway(traj, pocket_resids, eps=2.0, return_difference=False): group_1 = list(traj.topology.select(pocket_resids)) group_2 = list(traj.topology.select("not protein")) pairs = list(itertools.product(group_1, group_2)) From 21cf2df6faf685d63a249f0ef9d8c08674c4b5b1 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 31 May 2020 01:26:32 -0500 Subject: [PATCH 249/271] updated examplff14SBes --- rlmm/environment/actions.py | 2 +- rlmm/environment/openmmWrappers/utils.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index e1af0fa..512b269 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -324,7 +324,7 @@ def fastrocs_query(self, qmol, numHits, host): data = Binary(bytes) # idx = s.SubmitQuery(data, numHits) - dargs = {'altStarts' : 'random', 'tversky' : False, 'shapeOnly' : True} + dargs = {'altStarts' : 'random', 'tversky' : False, 'shapeOnly' : False} idx = s.SubmitQuery(data, numHits, 'oeb', 'oeb', dargs) diff --git a/rlmm/environment/openmmWrappers/utils.py b/rlmm/environment/openmmWrappers/utils.py index 97b40f7..23ca21e 100644 --- a/rlmm/environment/openmmWrappers/utils.py +++ b/rlmm/environment/openmmWrappers/utils.py @@ -156,7 +156,7 @@ def detect_ligand_flyaway(traj, pocket_resids, eps=2.0, return_difference=False) group_2 = list(traj.topology.select("not protein")) pairs = list(itertools.product(group_1, group_2)) res = md.compute_distances(traj, pairs) - distances = np.quantile(res, 0.5, axis=1) + distances = np.quantile(res, 0.75, axis=1) difference = np.abs(np.mean(distances[:int(distances.shape[0] * 0.1)]) - np.mean(distances[int(distances.shape[0]* 0.9):])) return difference >= eps if not return_difference else (difference >= eps, difference) From 0eab5690968011d2fc67e3248c2fcf905cd5dec5 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 31 May 2020 01:34:42 -0500 Subject: [PATCH 250/271] updated examplff14SBes --- rlmm/environment/actions.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index 512b269..655fb1c 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -325,6 +325,9 @@ def fastrocs_query(self, qmol, numHits, host): # idx = s.SubmitQuery(data, numHits) dargs = {'altStarts' : 'random', 'tversky' : False, 'shapeOnly' : False} + assert(numHits is not None) + assert(data is not None) + assert(dargs is not None) idx = s.SubmitQuery(data, numHits, 'oeb', 'oeb', dargs) From 4cd28924b76b63ab2cc38d69509e785a4a45e70d Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 31 May 2020 01:55:02 -0500 Subject: [PATCH 251/271] updated examplff14SBes --- rlmm/environment/openmmWrappers/utils.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rlmm/environment/openmmWrappers/utils.py b/rlmm/environment/openmmWrappers/utils.py index 23ca21e..8cea1f1 100644 --- a/rlmm/environment/openmmWrappers/utils.py +++ b/rlmm/environment/openmmWrappers/utils.py @@ -156,8 +156,8 @@ def detect_ligand_flyaway(traj, pocket_resids, eps=2.0, return_difference=False) group_2 = list(traj.topology.select("not protein")) pairs = list(itertools.product(group_1, group_2)) res = md.compute_distances(traj, pairs) - distances = np.quantile(res, 0.75, axis=1) - difference = np.abs(np.mean(distances[:int(distances.shape[0] * 0.1)]) - np.mean(distances[int(distances.shape[0]* 0.9):])) + distances = np.quantile(res, 0.95, axis=1) + difference = np.abs(np.mean(distances[:int(distances.shape[0] * 0.05)]) - np.mean(distances[int(distances.shape[0]* 0.95):])) return difference >= eps if not return_difference else (difference >= eps, difference) def run_amber_mmgbsa(logger, explicit, tempdir, run_decomp=False): From 132320ec8f9c3c5ba9f2383e6eec62d48ce42463 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 31 May 2020 01:57:03 -0500 Subject: [PATCH 252/271] updated examplff14SBes --- rlmm/environment/systemloader.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 89627ae..2a6da23 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -75,7 +75,7 @@ def __init__(self, config_: Config): logger.log("Found missing atoms:", fixer.missingAtoms) logger.log("Found nonstandard residues:", fixer.nonstandardResidues) - # fixer.replaceNonstandardResidues() + fixer.replaceNonstandardResidues() fixer.addMissingAtoms() fixer.addMissingHydrogens(7.0) From 63c62e2dce63e0a9eabe787f8b9f60ee7cddcae6 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 31 May 2020 01:58:43 -0500 Subject: [PATCH 253/271] updated examplff14SBes --- rlmm/environment/systemloader.py | 11 +++++++---- 1 file changed, 7 insertions(+), 4 deletions(-) diff --git a/rlmm/environment/systemloader.py b/rlmm/environment/systemloader.py index 2a6da23..8e0af95 100644 --- a/rlmm/environment/systemloader.py +++ b/rlmm/environment/systemloader.py @@ -65,19 +65,22 @@ def __init__(self, config_: Config): if self.config.use_pdbfixer: logger.log("Fixing with PDBFixer") - fixer.removeHeterogens(keepWater=False) + fixer.findMissingResidues() fixer.findNonstandardResidues() + fixer.replaceNonstandardResidues() + fixer.removeHeterogens(keepWater=False) fixer.findMissingAtoms() + fixer.addMissingAtoms() + fixer.addMissingHydrogens(7.0) + + logger.log("Found missing residues: ", fixer.missingResidues) logger.log("Found missing terminals residues: ", fixer.missingTerminals) logger.log("Found missing atoms:", fixer.missingAtoms) logger.log("Found nonstandard residues:", fixer.nonstandardResidues) - fixer.replaceNonstandardResidues() - fixer.addMissingAtoms() - fixer.addMissingHydrogens(7.0) self.config.pdb_file_name = f"{self.config.tempdir(main_context=True)}/inital_fixed.pdb" with open(self.config.pdb_file_name, 'w') as f: From 549cbb263c15abc19177488ddd7efdf2796e4f46 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 31 May 2020 02:01:20 -0500 Subject: [PATCH 254/271] updated examplff14SBes --- rlmm/rl/Expert.py | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index dce4a08..7de16f2 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -232,12 +232,12 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos oechem.OEAddExplicitHydrogens(new_mol) oechem.OE3DToInternalStereo(new_mol) - opts = oeszybki.OESzybkiOptions() - opts.GetGeneralOptions().SetForceFieldType(oeszybki.OEForceFieldType_SMIRNOFF) - sz = oeszybki.OESzybki(opts) - results = oeszybki.OESzybkiResults() - if not sz(new_mol, results): - logger.failure("Szybki failured.", exit_all=True) + # opts = oeszybki.OESzybkiOptions() + # opts.GetGeneralOptions().SetForceFieldType(oeszybki.OEForceFieldType_SMIRNOFF) + # sz = oeszybki.OESzybki(opts) + # results = oeszybki.OESzybkiResults() + # if not sz(new_mol, results): + # logger.failure("Szybki failured.", exit_all=True) new_mol2 = oechem.OEMol(new_mol) gs = oechem.OECreateSmiString( From 5599ba18adebddd25381add8ea2f718e5f9a61bc Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 31 May 2020 02:14:12 -0500 Subject: [PATCH 255/271] updated examplff14SBes --- rlmm/environment/openmmWrappers/utils.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rlmm/environment/openmmWrappers/utils.py b/rlmm/environment/openmmWrappers/utils.py index 8cea1f1..2376be0 100644 --- a/rlmm/environment/openmmWrappers/utils.py +++ b/rlmm/environment/openmmWrappers/utils.py @@ -153,7 +153,7 @@ def get_pocket_residues(traj): def detect_ligand_flyaway(traj, pocket_resids, eps=2.0, return_difference=False): group_1 = list(traj.topology.select(pocket_resids)) - group_2 = list(traj.topology.select("not protein")) + group_2 = list(traj.topology.select("resn UNL")) pairs = list(itertools.product(group_1, group_2)) res = md.compute_distances(traj, pairs) distances = np.quantile(res, 0.95, axis=1) @@ -260,7 +260,7 @@ def prepare_mcmc(topology, config): timestep=config.parameters.integrator_params['timestep'], n_steps=config.n_steps, collision_rate=config.parameters.integrator_params['collision_rate'], - reassign_velocities=True, + reassign_velocities=False, n_restart_attempts=6, constraint_tolerance=config.parameters.integrator_setConstraintTolerance) From 546177f4599c2c8bd15e43750bb67e53b788c859 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 31 May 2020 02:28:22 -0500 Subject: [PATCH 256/271] updated examplff14SBes --- rlmm/environment/openmmWrappers/standard.py | 55 ++++++++++----------- 1 file changed, 25 insertions(+), 30 deletions(-) diff --git a/rlmm/environment/openmmWrappers/standard.py b/rlmm/environment/openmmWrappers/standard.py index 129b0e3..329509a 100644 --- a/rlmm/environment/openmmWrappers/standard.py +++ b/rlmm/environment/openmmWrappers/standard.py @@ -14,6 +14,7 @@ class OpenMMSimulationWrapper: class Config(Config): def __init__(self, args): + self.verbose = None self.parameters = mmWrapperUtils.SystemParams(args['params']) self.systemloader = None if args is not None: @@ -23,51 +24,41 @@ def get_obj(self, system_loader, *args, **kwargs): self.systemloader = system_loader return OpenMMSimulationWrapper(self, *args, **kwargs) - def __init__(self, config_: Config, ln=None, prior_sim=None): + def __init__(self, config_: Config, old_sampler_state=None): """ :param systemLoader: :param config: """ + self._times = None self.config = config_ self.logger = make_message_writer(self.config.verbose, self.__class__.__name__) - if ln is None: - system = self.config.systemloader.get_system(self.config.parameters.createSystem) - prot_atoms = None + if self.config.systemloader.system is None: + self.system = self.config.systemloader.get_system(self.config.parameters.createSystem) + self.topology = self.config.systemloader.topology + positions, velocities = self.config.systemloader.get_positions(), None + else: - system = self.config.systemloader.system - prot_atoms = md.Topology.from_openmm(self.topology).select("protein") + self.system = self.config.systemloader.system + self.topology = self.config.systemloader.topology + positions, velocities = self.config.systemloader.get_positions(), None + self.topology = self.config.systemloader.topology self.explicit = self.config.systemloader.explicit - integrator = integrators.LangevinIntegrator(temperature=self.config.parameters.integrator_params['temperature'], + integrator = integrators.GeodesicBAOABIntegrator(temperature=self.config.parameters.integrator_params['temperature'], timestep=self.config.parameters.integrator_params['timestep'], collision_rate=self.config.parameters.integrator_params[ 'collision_rate'], constraint_tolerance=self.config.parameters.integrator_setConstraintTolerance) - - # prepare simulation - prior_sim_vel = None - if prior_sim is not None: - prior_sim_vel = prior_sim.context.getState(getVelocities=True).getVelocities(asNumpy=True) - del prior_sim - self.simulation = app.Simulation(self.topology, system, integrator, + self.simulation = app.Simulation(self.topology, self.system, integrator, self.config.parameters.platform, self.config.parameters.platform_config) self.simulation.context.setPositions(self.config.systemloader.positions) - self.simulation.minimizeEnergy(self.config.parameters.minMaxIters) - - if prot_atoms is not None: - self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) - cur_vel = self.simulation.context.getState(getVelocities=True).getVelocities(asNumpy=True) - for i in prot_atoms: - cur_vel[i] = prior_sim_vel[i] - self.simulation.context.setVelocities(cur_vel) - else: - self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) + self.simulation.context.setVelocitiesToTemperature(self.config.parameters.integrator_params['temperature']) def get_sim_time(self): - return self.config.parameters.integrator_params['timestep'] + return self.config.parameters.integrator_params['timestep'] *self.config.n_steps def get_coordinates(self): return mmWrapperUtils.get_coordinates(self.topology, @@ -76,6 +67,12 @@ def get_coordinates(self): self.simulation.system.getNumParticles(), self.explicit) + def get_velocities(self): + return self.simulation.context.getState(getVelocities=True).getVelocities(asNumpy=True) + + def run_amber_mmgbsa(self, run_decomp=False): + return mmWrapperUtils.run_amber_mmgbsa(self.logger, self.explicit, self.config.tempdir(), run_decomp=run_decomp) + def get_pdb(self, file_name=None): return mmWrapperUtils.get_pdb(self.simulation.topology, self.simulation.context.getState(getPositions=True).getPositions(), @@ -96,16 +93,14 @@ def run(self, iters, steps_per_iter): self._times = np.zeros((iters)) dcdreporter = DCDReporter(f"{self.config.tempdir()}/traj.dcd", 1, append=False) for i in pbar: - self.simulation.run(steps_per_iter) + self.simulation.step(self.config.n_steps * steps_per_iter) self.cur_sim_steps += (steps_per_iter * self.get_sim_time()) _state = self.simulation.context.getState(getPositions=True) dcdreporter.report(self.topology, _state, (i + 1), 0.5 * unit.femtosecond) # log trajectory - self._trajs[i] = np.array( - self.simulation.context.getState(getPositions=True).getPositions().value_in_unit( - unit.angstrom)).reshape( - (self.simulation.system.getNumParticles(), 3)) + self._trajs[i] = np.array(_state.getPositions(asNumpy=True).value_in_unit(unit.angstrom)).reshape( + (self.system.getNumParticles(), 3)) self._times[i] = self.cur_sim_steps.value_in_unit(unit.picosecond) pbar.close() From 3a86004d09a0a621bba262a905f803eb3dc41d43 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 31 May 2020 02:29:48 -0500 Subject: [PATCH 257/271] updated examplff14SBes --- rlmm/environment/openmmWrappers/mcmc.py | 8 ++++++-- rlmm/environment/openmmWrappers/utils.py | 2 +- 2 files changed, 7 insertions(+), 3 deletions(-) diff --git a/rlmm/environment/openmmWrappers/mcmc.py b/rlmm/environment/openmmWrappers/mcmc.py index cd0ba87..6857601 100644 --- a/rlmm/environment/openmmWrappers/mcmc.py +++ b/rlmm/environment/openmmWrappers/mcmc.py @@ -65,8 +65,8 @@ def __init__(self, config_: Config, old_sampler_state=None): self.topology = self.config.systemloader.topology positions, velocities = self.config.systemloader.get_positions(), None - if self.config.systemloader.config.relax_ligand: - positions, velocities = self.relax_ligand(positions, velocities) + # if self.config.systemloader.config.relax_ligand: + # positions, velocities = self.relax_ligand(positions, velocities) thermo_state = ThermodynamicState(system=self.system, temperature=self.config.parameters.integrator_params['temperature'], @@ -79,6 +79,10 @@ def __init__(self, config_: Config, old_sampler_state=None): sampler_state, move=mmWrapperUtils.prepare_mcmc(self.topology, self.config)) self.sampler.minimize(max_iterations=self.config.parameters.minMaxIters) + ctx = cache.global_context_cache.get_context(self.sampler.thermodynamic_state)[0] + ctx.setVelocitiesToTemperature(self.config.parameters.integrator_params[ + 'temperature']) + self.sampler.sampler_state.velocities = ctx.getState(getVelocities=True).getVelocities() def relax_ligand(self, positions, velocities): with self.logger("relax_ligand") as logger: diff --git a/rlmm/environment/openmmWrappers/utils.py b/rlmm/environment/openmmWrappers/utils.py index 2376be0..8414841 100644 --- a/rlmm/environment/openmmWrappers/utils.py +++ b/rlmm/environment/openmmWrappers/utils.py @@ -260,7 +260,7 @@ def prepare_mcmc(topology, config): timestep=config.parameters.integrator_params['timestep'], n_steps=config.n_steps, collision_rate=config.parameters.integrator_params['collision_rate'], - reassign_velocities=False, + reassign_velocities=True, n_restart_attempts=6, constraint_tolerance=config.parameters.integrator_setConstraintTolerance) From c722d0d4941d6ef4fc52146b2c3fb1a9a9e50e48 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 31 May 2020 02:47:08 -0500 Subject: [PATCH 258/271] updated examplff14SBes --- rlmm/environment/openmmWrappers/standard.py | 1 + 1 file changed, 1 insertion(+) diff --git a/rlmm/environment/openmmWrappers/standard.py b/rlmm/environment/openmmWrappers/standard.py index 329509a..73941d0 100644 --- a/rlmm/environment/openmmWrappers/standard.py +++ b/rlmm/environment/openmmWrappers/standard.py @@ -119,3 +119,4 @@ def writetraj(self): # traj.save_pdb(f'{self.config.tempdir()}/mdtraj_traj.pdb') traj.save_hdf5(f'{self.config.tempdir()}/mdtraj_traj.h5') # traj.save_dcd(f'{self.config.tempdir()}/mdtraj_traj.dcd') + return traj \ No newline at end of file From 2c8ed221f3dd52019a7915d270999dd2c76fe746 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 31 May 2020 03:29:16 -0500 Subject: [PATCH 259/271] updated examplff14SBes --- rlmm/environment/actions.py | 12 ++++++++---- 1 file changed, 8 insertions(+), 4 deletions(-) diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index 655fb1c..126f5d7 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -202,9 +202,9 @@ def __call__(self, new_smile): overlayoptions.SetOverlapFunc( oeshape.OEOverlapFunc(oeshape.OEAnalyticShapeFunc(), oeshape.OEAnalyticColorFunc())) options.SetOverlayOptions(overlayoptions) - options.SetNumBestHits(10) - options.SetConfsPerHit(1) - options.SetMaxHits(10000) + # options.SetNumBestHits(10) + options.SetConfsPerHit(100) + # options.SetMaxHits(10000) rocs = oeshape.OEROCS(options) for fitmol in fitfs.GetOEMols(): @@ -221,7 +221,7 @@ def __call__(self, new_smile): rocs.AddMolecule(oechem.OEMol(enantiomer)) for res in rocs.Overlay(self.refmol): - outmol = oechem.OEMol(res.GetOverlayConf()) + outmol = oechem.OEMol(res.GetOverlayConfs()) good_mol = oechem.OEMol(outmol) oechem.OEAddExplicitHydrogens(good_mol) oechem.OEClearSDData(good_mol) @@ -252,10 +252,14 @@ def filter_smiles(smis): filt = oemolprop.OEFilter(oemolprop.OEFilterType_BlockBuster) goods = [] + counter, good = 0,0 for i, mol in enumerate(ims.GetOEGraphMols()): + counter += 1 if filt(mol): oechem.OEWriteMolecule(oms, mol) goods.append(i) + good += 1 + print("FILTERD", counter, "ACCEPTED", good) actions = str(oms.GetString().decode("utf-8")) actions = actions.split("\n") From 272c21048d708507ecdd8ae0db29d81319456d90 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 31 May 2020 04:15:37 -0500 Subject: [PATCH 260/271] updated examplff14SBes --- rlmm/environment/openmmWrappers/mcmc.py | 2 +- rlmm/environment/openmmWrappers/standard.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/rlmm/environment/openmmWrappers/mcmc.py b/rlmm/environment/openmmWrappers/mcmc.py index 6857601..ab50439 100644 --- a/rlmm/environment/openmmWrappers/mcmc.py +++ b/rlmm/environment/openmmWrappers/mcmc.py @@ -148,7 +148,7 @@ def run(self, iters, steps_per_iter): dcdreporter.report(self.topology, _state, (i + 1), 0.5 * unit.femtosecond) # log trajectory - self._trajs[i] = np.array(self.sampler.sampler_state.positions.value_in_unit(unit.angstrom)).reshape( + self._trajs[i] = np.array(self.sampler.sampler_state.positions.value_in_unit(unit.nanometer)).reshape( (self.system.getNumParticles(), 3)) self._times[i] = self.cur_sim_steps.value_in_unit(unit.picosecond) pbar.close() diff --git a/rlmm/environment/openmmWrappers/standard.py b/rlmm/environment/openmmWrappers/standard.py index 73941d0..220f9e1 100644 --- a/rlmm/environment/openmmWrappers/standard.py +++ b/rlmm/environment/openmmWrappers/standard.py @@ -99,7 +99,7 @@ def run(self, iters, steps_per_iter): dcdreporter.report(self.topology, _state, (i + 1), 0.5 * unit.femtosecond) # log trajectory - self._trajs[i] = np.array(_state.getPositions(asNumpy=True).value_in_unit(unit.angstrom)).reshape( + self._trajs[i] = np.array(_state.getPositions(asNumpy=True).value_in_unit(unit.nanometer)).reshape( (self.system.getNumParticles(), 3)) self._times[i] = self.cur_sim_steps.value_in_unit(unit.picosecond) pbar.close() From 4a30221739d51a96ad6d7c81a010902959f45adf Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 31 May 2020 04:32:07 -0500 Subject: [PATCH 261/271] updated examplff14SBes --- rlmm/environment/actions.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index 126f5d7..eac5fdc 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -144,9 +144,9 @@ def from_oemol(self, from_oemol): overlayoptions.SetOverlapFunc( oeshape.OEOverlapFunc(oeshape.OEAnalyticShapeFunc(), oeshape.OEAnalyticColorFunc())) options.SetOverlayOptions(overlayoptions) - options.SetNumBestHits(10) - options.SetConfsPerHit(1) - options.SetMaxHits(10000) + # options.SetNumBestHits(10) + options.SetConfsPerHit(200) + # options.SetMaxHits(10000) rocs = oeshape.OEROCS(options) for tautomer in oequacpac.OEGetReasonableTautomers(from_oemol, tautomer_options, pKa_norm): @@ -203,7 +203,7 @@ def __call__(self, new_smile): oeshape.OEOverlapFunc(oeshape.OEAnalyticShapeFunc(), oeshape.OEAnalyticColorFunc())) options.SetOverlayOptions(overlayoptions) # options.SetNumBestHits(10) - options.SetConfsPerHit(100) + options.SetConfsPerHit(200) # options.SetMaxHits(10000) rocs = oeshape.OEROCS(options) From 968e22a87fc70224123e32cfde6be9daec4dac8f Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 31 May 2020 04:40:56 -0500 Subject: [PATCH 262/271] updated examplff14SBes --- rlmm/environment/openmmWrappers/utils.py | 8 ++++---- rlmm/rl/Expert.py | 5 +++-- 2 files changed, 7 insertions(+), 6 deletions(-) diff --git a/rlmm/environment/openmmWrappers/utils.py b/rlmm/environment/openmmWrappers/utils.py index 8414841..484b92e 100644 --- a/rlmm/environment/openmmWrappers/utils.py +++ b/rlmm/environment/openmmWrappers/utils.py @@ -142,21 +142,21 @@ def get_ligand_restraint_force(topology, positions, explicit, K=5.0): def get_pocket_residues(traj): traj = traj.atom_slice(traj.topology.select("protein or resn UNL")) resn = len(list(traj.topology.residues)) - group_1 = list(range(resn)) + group_1 = list(range(resn-1)) group_2 = [resn - 1] pairs = list(itertools.product(group_1, group_2)) res, pairs = md.compute_contacts(traj, pairs) - pocket_resids = list(np.where(res[0] <= 5)[0] + 1) + pocket_resids = list(np.where(res[0] <= 0.5)[0] + 1) pocket_resids = ["resid {}".format(id) for id in pocket_resids] pocket_resids = " or ".join(pocket_resids) return pocket_resids -def detect_ligand_flyaway(traj, pocket_resids, eps=2.0, return_difference=False): +def detect_ligand_flyaway(traj, pocket_resids, eps=0.2, return_difference=False): group_1 = list(traj.topology.select(pocket_resids)) group_2 = list(traj.topology.select("resn UNL")) pairs = list(itertools.product(group_1, group_2)) res = md.compute_distances(traj, pairs) - distances = np.quantile(res, 0.95, axis=1) + distances = np.quantile(res, 0.99, axis=1) difference = np.abs(np.mean(distances[:int(distances.shape[0] * 0.05)]) - np.mean(distances[int(distances.shape[0]* 0.95):])) return difference >= eps if not return_difference else (difference >= eps, difference) diff --git a/rlmm/rl/Expert.py b/rlmm/rl/Expert.py index 7de16f2..088fc1c 100644 --- a/rlmm/rl/Expert.py +++ b/rlmm/rl/Expert.py @@ -211,7 +211,7 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos dscores.append(ds) pscores.append(ps) if return_docked_pose: - new_mol = oechem.OEMol(dockedpose) + new_mol_ = oechem.OEMol(dockedpose) if self.start_dobj is not None: dockedpose2 = oechem.OEMol() @@ -227,7 +227,8 @@ def getscores(self, actions, gsmis, prot, lig, num_returns=10, return_docked_pos ds_old.append(dockedpose2.GetEnergy()) ds_old_scores.append(ds_old) - + if dockobj is not None and return_docked_pose: + new_mol = new_mol_ oechem.OEAssignAromaticFlags(new_mol) oechem.OEAddExplicitHydrogens(new_mol) oechem.OE3DToInternalStereo(new_mol) From cfec9f6a5baf8bac4f2c5c2a3b551aaa342dad48 Mon Sep 17 00:00:00 2001 From: Austin Clyde Date: Sun, 31 May 2020 06:15:18 -0500 Subject: [PATCH 263/271] updated examplff14SBes --- rlmm/environment/actions.py | 60 ++-------------- rlmm/resources/jak2/5aep.oeb | Bin 0 -> 1021682 bytes rlmm/resources/jak2/decoy1.mol2 | 122 ++++++++++++++++++++++++++++++++ rlmm/rl/Expert.py | 14 ++-- 4 files changed, 131 insertions(+), 65 deletions(-) create mode 100644 rlmm/resources/jak2/5aep.oeb create mode 100644 rlmm/resources/jak2/decoy1.mol2 diff --git a/rlmm/environment/actions.py b/rlmm/environment/actions.py index eac5fdc..7bdea68 100644 --- a/rlmm/environment/actions.py +++ b/rlmm/environment/actions.py @@ -142,7 +142,7 @@ def from_oemol(self, from_oemol): options = oeshape.OEROCSOptions() overlayoptions = oeshape.OEOverlayOptions() overlayoptions.SetOverlapFunc( - oeshape.OEOverlapFunc(oeshape.OEAnalyticShapeFunc(), oeshape.OEAnalyticColorFunc())) + oeshape.OEOverlapFunc(oeshape.OEAnalyticShapeFunc())) options.SetOverlayOptions(overlayoptions) # options.SetNumBestHits(10) options.SetConfsPerHit(200) @@ -174,65 +174,15 @@ def from_oemol(self, from_oemol): return None + def __call__(self, new_smile): with self.logger("__call__") as logger: fitfs = oechem.oemolistream() fitfs.SetFormat(oechem.OEFormat_SMI) fitfs.openstring(new_smile) - - tautomer_options = oequacpac.OETautomerOptions() - tautomer_options.SetMaxTautomersGenerated(4096) - tautomer_options.SetMaxTautomersToReturn(128) - tautomer_options.SetCarbonHybridization(True) - tautomer_options.SetMaxZoneSize(50) - tautomer_options.SetApplyWarts(True) - - pKa_norm = True - - omegaOpts = oeomega.OEOmegaOptions(oeomega.OEOmegaSampling_Pose) - omegaOpts.SetStrictAtomTypes(False) - omegaOpts.SetStrictStereo(False) - omegaOpts.SetSampleHydrogens(True) - omegaOpts.SetMaxSearchTime(30) - omegaOpts.SetFixDeleteH(True) - omega = oeomega.OEOmega(omegaOpts) - - options = oeshape.OEROCSOptions() - overlayoptions = oeshape.OEOverlayOptions() - overlayoptions.SetOverlapFunc( - oeshape.OEOverlapFunc(oeshape.OEAnalyticShapeFunc(), oeshape.OEAnalyticColorFunc())) - options.SetOverlayOptions(overlayoptions) - # options.SetNumBestHits(10) - options.SetConfsPerHit(200) - # options.SetMaxHits(10000) - rocs = oeshape.OEROCS(options) - - for fitmol in fitfs.GetOEMols(): - logger.log("Getting mol from fitfs") - for tautomer in oequacpac.OEGetReasonableTautomers(fitmol, tautomer_options, pKa_norm): - logger.log("got tautomer") - for enantiomer in oeomega.OEFlipper(tautomer, 4, False): - logger.log("got enantiomer") - enantiomer = oechem.OEMol(enantiomer) - ret_code = omega.Build(enantiomer) - if ret_code != oeomega.OEOmegaReturnCode_Success: - logger.error("got oemeg_failed", oeomega.OEGetOmegaError(ret_code)) - else: - rocs.AddMolecule(oechem.OEMol(enantiomer)) - - for res in rocs.Overlay(self.refmol): - outmol = oechem.OEMol(res.GetOverlayConfs()) - good_mol = oechem.OEMol(outmol) - oechem.OEAddExplicitHydrogens(good_mol) - oechem.OEClearSDData(good_mol) - oeshape.OEDeleteCompressedColorAtoms(good_mol) - oeshape.OEClearCachedSelfColor(good_mol) - oeshape.OEClearCachedSelfShape(good_mol) - oeshape.OERemoveColorAtoms(good_mol) - logger.log("Got a good mol") - return good_mol - logger.error("Returning None.") - return None + mol = oechem.OEMol() + oechem.OEReadMolecule(fitfs, mol) + return self.from_oemol(mol) def filter_smiles(smis): diff --git a/rlmm/resources/jak2/5aep.oeb b/rlmm/resources/jak2/5aep.oeb new file mode 100644 index 0000000000000000000000000000000000000000..3c6f28bdd97f9a84a14716c94d0b1ef7bd1f565d GIT binary patch literal 1021682 zcmbrm3A|0^-~PX@d(HD&ny;e~p`6`S04MzqZ}%C2xF_ 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