diff --git a/.DS_Store b/.DS_Store index 9379249..2936c4d 100644 Binary files a/.DS_Store and b/.DS_Store differ diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS index 51a897f..a579a1b 100644 --- a/.github/CODEOWNERS +++ b/.github/CODEOWNERS @@ -3,8 +3,8 @@ * @lunamorrow @khiron @recombinatrix @RangikaM /polyconf/ @lunamorrow @recombinatrix -/polytop/ @lunamorrow @khiron -/polybuild/ @lunamorrow @RangikaM +/polytop/ @lunamorrow @khiron @recombinatrix +/polybuild/ @lunamorrow @RangikaM @recombinatrix # information on how to adjust the code owners can be found here: -# https://docs.github.com/en/repositories/managing-your-repositorys-settings-and-features/customizing-your-repository/about-code-owners \ No newline at end of file +https://docs.github.com/en/repositories/managing-your-repositorys-settings-and-features/customizing-your-repository/about-code-owners \ No newline at end of file diff --git a/README.md b/README.md index 73b197c..27ce5e0 100644 --- a/README.md +++ b/README.md @@ -2,19 +2,19 @@ *PolyConstruct* contains three python tools for generating polymer coordinate and topolgy files for molecular dynamics simulations. -*PolyConf* is a tool for generating ensembles of polymer conformations by combining monomer coordinate files. +* *PolyConf* is a tool for generating ensembles of polymer conformations by combining monomer coordinate files. -*PolyBuild* is a tool for generating polymer topology files for simulaton from polymer coordinate files, leveraging the functionality of the gromacs tool pdb2gmx. +* *PolyBuild* is a tool for generating polymer topology files for simulaton from polymer coordinate files, leveraging the functionality of the gromacs tool pdb2gmx. -*PolyTop* is a tool for generating polymer topology files from monomer topology files. +* *PolyTop* is a tool for generating polymer topology files from monomer topology files. *PolyConstruct* was published in the paper *PolyConstruct: adapting biomolecular simulation pipelines for polymers with PolyBuild, PolyConf and PolyTop*. ## Getting started -Detailed documentation is available at the [PolyConstruct ReadTheDocs](https://polyconstruct.readthedocs.io/en/latest/index.html). This includes installation instructions, tutorials and worked examples, and api documentation for all polyconstruct methods. +Detailed documentation is available at the [PolyConstruct ReadTheDocs](https://polyconstruct.readthedocs.io/en/latest/index.html). This includes installation instructions, tutorials and worked examples, and api documentation for all *PolyConstruct* methods. -There are also detailed tutorials for PolyConf in the folder [polyconf_examples](https://github.com/OMaraLab/polyconstruct/tree/main/polyconf_examples), and detailed tutorials for PolyTop in the folder [polytop_examples](https://github.com/OMaraLab/polyconstruct/tree/main/polytop_examples) +There is a series of detailed tutorials for *PolyConf* in the folder [polyconf_examples](https://github.com/OMaraLab/polyconstruct/tree/main/polyconf_examples), and for *PolyTop* in the folder [polytop_examples](https://github.com/OMaraLab/polyconstruct/tree/main/polytop_examples). A set of example input and output files for *PolyBuild* are presented in the folder [polybuild_examples/RTP_entries](https://github.com/OMaraLab/polyconstruct/tree/main/polybuild_examples/RTP_entries) ## Quick and dirty installation diff --git a/docs/CODEOWNERS b/docs/CODEOWNERS index 51a897f..a579a1b 100644 --- a/docs/CODEOWNERS +++ b/docs/CODEOWNERS @@ -3,8 +3,8 @@ * @lunamorrow @khiron @recombinatrix @RangikaM /polyconf/ @lunamorrow @recombinatrix -/polytop/ @lunamorrow @khiron -/polybuild/ @lunamorrow @RangikaM +/polytop/ @lunamorrow @khiron @recombinatrix +/polybuild/ @lunamorrow @RangikaM @recombinatrix # information on how to adjust the code owners can be found here: -# https://docs.github.com/en/repositories/managing-your-repositorys-settings-and-features/customizing-your-repository/about-code-owners \ No newline at end of file +https://docs.github.com/en/repositories/managing-your-repositorys-settings-and-features/customizing-your-repository/about-code-owners \ No newline at end of file diff --git a/docs/source/conf.py b/docs/source/conf.py index d2f4459..92f2ca2 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -24,12 +24,12 @@ # -- Project information ----------------------------------------------------- -project = "polyconstruct" +project = "PolyConstruct" copyright = ( - "2024, Luna Morrow. " + "2024, Rangika Munaweera, Ada Quinn, Luna Morrow, Megan O'Mara. " "A Python library for constructing polymer topologies and coordinates" ) -author = "Luna Morrow" +author = "Rangika Munaweera, Ada Quinn, Luna Morrow, Megan O'Mara" add_module_names = False # The short X.Y version @@ -195,7 +195,7 @@ # dir menu entry, description, category) texinfo_documents = [ (master_doc, "polyconstruct", "PolyConstruct Documentation", - author, "polyconstruct", "A group of packages to construct polymer topologies and coordinates for molecular dynamics simulation with GROMACS", + author, "polyconstruct", "A python library to generate polymer topology and coordinate files for molecular dynamics simulation with GROMACS", "Miscellaneous"), ] diff --git a/polybuild/.DS_Store b/polybuild/.DS_Store new file mode 100644 index 0000000..c44b6ff Binary files /dev/null and b/polybuild/.DS_Store differ diff --git a/polybuild_examples/.DS_Store b/polybuild_examples/.DS_Store new file mode 100644 index 0000000..c44b6ff Binary files /dev/null and b/polybuild_examples/.DS_Store differ diff --git a/polybuild/RTP_entries/EBPB.rtp b/polybuild_examples/RTP_entries/EBPB.rtp similarity index 100% rename from polybuild/RTP_entries/EBPB.rtp rename to polybuild_examples/RTP_entries/EBPB.rtp diff --git a/polybuild/RTP_entries/ELNR.rtp b/polybuild_examples/RTP_entries/ELNR.rtp similarity index 100% rename from polybuild/RTP_entries/ELNR.rtp rename to polybuild_examples/RTP_entries/ELNR.rtp diff --git a/polybuild/RTP_entries/ELPR.rtp b/polybuild_examples/RTP_entries/ELPR.rtp similarity index 100% rename from polybuild/RTP_entries/ELPR.rtp rename to polybuild_examples/RTP_entries/ELPR.rtp diff --git a/polybuild/RTP_entries/ELPS.rtp b/polybuild_examples/RTP_entries/ELPS.rtp similarity index 100% rename from polybuild/RTP_entries/ELPS.rtp rename to polybuild_examples/RTP_entries/ELPS.rtp diff --git a/polybuild/RTP_entries/EPBP.rtp b/polybuild_examples/RTP_entries/EPBP.rtp similarity index 100% rename from polybuild/RTP_entries/EPBP.rtp rename to polybuild_examples/RTP_entries/EPBP.rtp diff --git a/polybuild/RTP_entries/PEAD.rtp b/polybuild_examples/RTP_entries/PEAD.rtp similarity index 100% rename from polybuild/RTP_entries/PEAD.rtp rename to polybuild_examples/RTP_entries/PEAD.rtp diff --git a/polybuild/RTP_entries/PEMD.rtp b/polybuild_examples/RTP_entries/PEMD.rtp similarity index 100% rename from polybuild/RTP_entries/PEMD.rtp rename to polybuild_examples/RTP_entries/PEMD.rtp diff --git a/polybuild_examples/RTP_entries/PNIPAM_monomer.itp b/polybuild_examples/RTP_entries/PNIPAM_monomer.itp new file mode 100644 index 0000000..28860e9 --- /dev/null +++ b/polybuild_examples/RTP_entries/PNIPAM_monomer.itp @@ -0,0 +1,301 @@ +[ atoms ] +; nr type resnr residue atom cgnr charge mass + 1 opls_800 1 UNK C00 1 -0.2389 12.0110 + 2 opls_801 1 UNK C01 1 -0.1779 12.0110 + 3 opls_802 1 UNK C02 1 -0.1660 12.0110 + 4 opls_803 1 UNK C03 1 -0.1329 12.0110 + 5 opls_804 1 UNK C04 1 -0.1639 12.0110 + 6 opls_805 1 UNK C05 1 -0.2400 12.0110 + 7 opls_806 1 UNK C06 1 0.6111 12.0110 + 8 opls_807 1 UNK O07 1 -0.4483 15.9990 + 9 opls_808 1 UNK N08 1 -1.1135 14.0070 + 10 opls_809 1 UNK C09 1 0.2101 12.0110 + 11 opls_810 1 UNK C0A 1 -0.2525 12.0110 + 12 opls_811 1 UNK C0B 1 -0.2621 12.0110 + 13 opls_812 1 UNK H0C 1 0.0828 1.0080 + 14 opls_813 1 UNK H0D 1 0.0828 1.0080 + 15 opls_814 1 UNK H0E 1 0.0828 1.0080 + 16 opls_815 1 UNK H0F 1 0.0871 1.0080 + 17 opls_816 1 UNK H0G 1 0.0871 1.0080 + 18 opls_817 1 UNK H0H 1 0.1074 1.0080 + 19 opls_818 1 UNK H0I 1 0.1074 1.0080 + 20 opls_819 1 UNK H0J 1 0.1054 1.0080 + 21 opls_820 1 UNK H0K 1 0.0888 1.0080 + 22 opls_821 1 UNK H0M 1 0.0888 1.0080 + 23 opls_822 1 UNK H0N 1 0.0886 1.0080 + 24 opls_823 1 UNK H0O 1 0.0886 1.0080 + 25 opls_824 1 UNK H0P 1 0.0886 1.0080 + 26 opls_825 1 UNK H0Q 1 0.5084 1.0080 + 27 opls_826 1 UNK H0R 1 0.1356 1.0080 + 28 opls_827 1 UNK H0S 1 0.0906 1.0080 + 29 opls_828 1 UNK H0T 1 0.0906 1.0080 + 30 opls_829 1 UNK H0U 1 0.0906 1.0080 + 31 opls_830 1 UNK H0V 1 0.0908 1.0080 + 32 opls_831 1 UNK H0W 1 0.0908 1.0080 + 33 opls_832 1 UNK H0X 2 0.0908 1.0080 +[ bonds ] + 2 1 1 0.1529 224262.400 + 3 2 1 0.1529 224262.400 + 4 3 1 0.1529 224262.400 + 5 4 1 0.1529 224262.400 + 6 5 1 0.1529 224262.400 + 7 4 1 0.1522 265265.600 + 8 7 1 0.1229 476976.000 + 9 7 1 0.1335 410032.000 + 10 9 1 0.1449 282001.600 + 11 10 1 0.1529 224262.400 + 12 10 1 0.1529 224262.400 + 13 1 1 0.1090 284512.000 + 14 1 1 0.1090 284512.000 + 15 1 1 0.1090 284512.000 + 16 2 1 0.1090 284512.000 + 17 2 1 0.1090 284512.000 + 18 3 1 0.1090 284512.000 + 19 3 1 0.1090 284512.000 + 20 4 1 0.1090 284512.000 + 21 5 1 0.1090 284512.000 + 22 5 1 0.1090 284512.000 + 23 6 1 0.1090 284512.000 + 24 6 1 0.1090 284512.000 + 25 6 1 0.1090 284512.000 + 26 9 1 0.1010 363171.200 + 27 10 1 0.1090 284512.000 + 28 11 1 0.1090 284512.000 + 29 11 1 0.1090 284512.000 + 30 11 1 0.1090 284512.000 + 31 12 1 0.1090 284512.000 + 32 12 1 0.1090 284512.000 + 33 12 1 0.1090 284512.000 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 1 112.700 488.273 + 2 3 4 1 112.700 488.273 + 3 4 5 1 112.700 488.273 + 4 5 6 1 112.700 488.273 + 3 4 7 1 111.100 527.184 + 4 7 8 1 120.400 669.440 + 4 7 9 1 116.600 585.760 + 7 9 10 1 121.900 418.400 + 9 10 11 1 109.700 669.440 + 9 10 12 1 109.700 669.440 + 2 1 13 1 110.700 313.800 + 2 1 14 1 110.700 313.800 + 2 1 15 1 110.700 313.800 + 1 2 16 1 110.700 313.800 + 1 2 17 1 110.700 313.800 + 2 3 18 1 110.700 313.800 + 2 3 19 1 110.700 313.800 + 3 4 20 1 110.700 313.800 + 4 5 21 1 110.700 313.800 + 4 5 22 1 110.700 313.800 + 5 6 23 1 110.700 313.800 + 5 6 24 1 110.700 313.800 + 5 6 25 1 110.700 313.800 + 7 9 26 1 119.800 292.880 + 9 10 27 1 109.500 292.880 + 10 11 28 1 110.700 313.800 + 10 11 29 1 110.700 313.800 + 10 11 30 1 110.700 313.800 + 10 12 31 1 110.700 313.800 + 10 12 32 1 110.700 313.800 + 10 12 33 1 110.700 313.800 + 11 10 12 1 112.700 488.273 + 11 10 27 1 110.700 313.800 + 31 12 33 1 107.800 276.144 + 13 1 14 1 107.800 276.144 + 5 4 7 1 111.100 527.184 + 31 12 32 1 107.800 276.144 + 6 5 22 1 110.700 313.800 + 21 5 22 1 107.800 276.144 + 3 2 17 1 110.700 313.800 + 12 10 27 1 110.700 313.800 + 28 11 29 1 107.800 276.144 + 4 3 19 1 110.700 313.800 + 29 11 30 1 107.800 276.144 + 8 7 9 1 122.900 669.440 + 7 4 20 1 109.500 292.880 + 28 11 30 1 107.800 276.144 + 32 12 33 1 107.800 276.144 + 3 2 16 1 110.700 313.800 + 18 3 19 1 107.800 276.144 + 4 3 18 1 110.700 313.800 + 16 2 17 1 107.800 276.144 + 14 1 15 1 107.800 276.144 + 23 6 24 1 107.800 276.144 + 6 5 21 1 110.700 313.800 + 5 4 20 1 110.700 313.800 + 10 9 26 1 118.400 317.984 + 24 6 25 1 107.800 276.144 + 23 6 25 1 107.800 276.144 + 13 1 15 1 107.800 276.144 + +[ dihedrals ] +; IMPROPER DIHEDRAL ANGLES +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 26 9 7 10 4 180.000 10.460 2 + 9 7 4 8 4 180.000 43.932 2 + +[ dihedrals ] +; PROPER DIHEDRAL ANGLES +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 7 4 5 6 3 -4.960 6.286 1.310 -2.636 -0.000 0.000 + 7 4 3 2 3 -4.960 6.286 1.310 -2.636 -0.000 0.000 + 4 3 2 1 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 + 5 4 3 2 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 + 6 5 4 3 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 + 11 10 9 7 3 1.933 0.000 -1.933 -0.000 -0.000 0.000 + 12 10 9 7 3 1.933 0.000 -1.933 -0.000 -0.000 0.000 + 10 9 7 4 3 30.288 -4.812 -25.476 -0.000 -0.000 0.000 + 10 9 7 8 3 25.476 0.000 -25.476 -0.000 -0.000 0.000 + 26 9 7 4 3 20.502 0.000 -20.502 -0.000 -0.000 0.000 + 26 9 7 8 3 20.502 0.000 -20.502 -0.000 -0.000 0.000 + 26 9 10 11 3 0.000 0.000 0.000 -0.000 -0.000 0.000 + 26 9 10 12 3 0.000 0.000 0.000 -0.000 -0.000 0.000 + 20 4 7 9 3 0.000 0.000 0.000 -0.000 -0.000 0.000 + 20 4 7 8 3 0.000 0.000 0.000 -0.000 -0.000 0.000 + 22 5 4 7 3 -0.209 -0.628 0.000 0.837 -0.000 0.000 + 19 3 4 7 3 -0.209 -0.628 0.000 0.837 -0.000 0.000 + 18 3 4 7 3 -0.209 -0.628 0.000 0.837 -0.000 0.000 + 21 5 4 7 3 -0.209 -0.628 0.000 0.837 -0.000 0.000 + 30 11 10 12 3 0.628 1.883 0.000 -2.510 -0.000 0.000 + 15 1 2 3 3 0.628 1.883 0.000 -2.510 -0.000 0.000 + 29 11 10 12 3 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-0.000 0.000 + +[ pairs ] + 1 4 1 + 2 5 1 + 3 6 1 + 2 7 1 + 3 8 1 + 3 9 1 + 6 7 1 + 5 8 1 + 5 9 1 + 4 10 1 + 3 13 1 + 3 14 1 + 8 10 1 + 7 11 1 + 3 15 1 + 7 12 1 + 1 18 1 + 4 16 1 + 1 19 1 + 4 17 1 + 2 20 1 + 5 18 1 + 5 19 1 + 3 21 1 + 7 18 1 + 3 22 1 + 7 19 1 + 6 20 1 + 4 23 1 + 8 20 1 + 7 21 1 + 4 24 1 + 13 16 1 + 9 20 1 + 7 22 1 + 4 25 1 + 14 16 1 + 13 17 1 + 4 26 1 + 15 16 1 + 14 17 1 + 15 17 1 + 16 18 1 + 8 26 1 + 7 27 1 + 17 18 1 + 16 19 1 + 17 19 1 + 11 26 1 + 9 28 1 + 18 20 1 + 12 26 1 + 9 29 1 + 19 20 1 + 9 30 1 + 12 28 1 + 9 31 1 + 20 21 1 + 12 29 1 + 9 32 1 + 20 22 1 + 12 30 1 + 11 31 1 + 9 33 1 + 11 32 1 + 21 23 1 + 11 33 1 + 22 23 1 + 21 24 1 + 22 24 1 + 21 25 1 + 22 25 1 + 26 27 1 + 27 28 1 + 27 29 1 + 27 30 1 + 27 31 1 + 27 32 1 + 27 33 1 diff --git a/polybuild_examples/RTP_entries/PNIPAM_monomer.rtp b/polybuild_examples/RTP_entries/PNIPAM_monomer.rtp new file mode 100644 index 0000000..31ded90 --- /dev/null +++ b/polybuild_examples/RTP_entries/PNIPAM_monomer.rtp @@ -0,0 +1,301 @@ +[ atoms ] +C00 opls_800 -0.2389 1 +C01 opls_801 -0.1779 1 +C02 opls_802 -0.1660 1 +C03 opls_803 -0.1329 1 +C04 opls_804 -0.1639 1 +C05 opls_805 -0.2400 1 +C06 opls_806 0.6111 1 +O07 opls_807 -0.4483 1 +N08 opls_808 -1.1135 1 +C09 opls_809 0.2101 1 +C0A opls_810 -0.2525 1 +C0B opls_811 -0.2621 1 +H0C opls_812 0.0828 1 +H0D opls_813 0.0828 1 +H0E opls_814 0.0828 1 +H0F opls_815 0.0871 1 +H0G opls_816 0.0871 1 +H0H opls_817 0.1074 1 +H0I opls_818 0.1074 1 +H0J opls_819 0.1054 1 +H0K opls_820 0.0888 1 +H0M opls_821 0.0888 1 +H0N opls_822 0.0886 1 +H0O opls_823 0.0886 1 +H0P opls_824 0.0886 1 +H0Q opls_825 0.5084 1 +H0R opls_826 0.1356 1 +H0S opls_827 0.0906 1 +H0T opls_828 0.0906 1 +H0U opls_829 0.0906 1 +H0V opls_830 0.090S8 1 +H0W opls_831 0.0908 1 +H0X opls_832 0.0908 2 + +[ bonds ] +-C03 -C02 0.1529 224262.400 +C02 -C03 0.1529 224262.400 +C03 C02 0.1529 224262.400 ++C02 C03 0.1529 224262.400 ++C03 +C02 0.1529 224262.400 +C06 C03 0.1522 265265.600 +O07 C06 0.1229 476976.000 +N08 C06 0.1335 410032.000 +C09 N08 0.1449 282001.600 +C0A C09 0.1529 224262.400 +C0B C09 0.1529 224262.400 +-H0H -C02 0.1090 284512.000 +-H0I -C02 0.1090 284512.000 +H0E -C02 0.1090 284512.000 +-C06 -C03 0.1090 284512.000 +-H0J -C03 0.1090 284512.000 +H0H C02 0.1090 284512.000 +H0I C02 0.1090 284512.000 +H0J C03 0.1090 284512.000 ++H0H +C02 0.1090 284512.000 ++H0I +C02 0.1090 284512.000 +H0N +C03 0.1090 284512.000 ++H0J +C03 0.1090 284512.000 ++C06 +C03 0.1090 284512.000 +H0Q N08 0.1010 363171.200 +H0R C09 0.1090 284512.000 +H0S C0A 0.1090 284512.000 +H0T C0A 0.1090 284512.000 +H0U C0A 0.1090 284512.000 +H0V C0B 0.1090 284512.000 +H0W C0B 0.1090 284512.000 +H0X C0B 0.1090 284512.000 + + +[ angles ] +-C02 -C03 C02 112.700 488.273 +-C03 C02 C03 112.700 488.273 +C02 C03 +C02 112.700 488.273 +C03 +C02 +C03 112.700 488.273 +C02 C03 C06 111.100 527.184 +C03 C06 O07 120.400 669.440 +C03 C06 N08 116.600 585.760 +C06 N08 C09 121.900 418.400 +N08 C09 C0A 109.700 669.440 +N08 C09 C0B 109.700 669.440 +-C03 -C02 -H0H 110.700 313.800 +-C03 -C02 -H0I 110.700 313.800 +-C03 -C02 H0E 110.700 313.800 +-C02 -C03 -C06 110.700 313.800 +-C02 -C03 -H0J 110.700 313.800 +-C03 C02 H0H 110.700 313.800 +-C03 C02 H0I 110.700 313.800 +C02 C03 H0J 110.700 313.800 +C03 +C02 +H0H 110.700 313.800 +C03 +C02 +H0I 110.700 313.800 ++C02 +C03 H0N 110.700 313.800 ++C02 +C03 +H0J 110.700 313.800 ++C02 +C03 +C06 110.700 313.800 +C06 N08 H0Q 119.800 292.880 +N08 C09 H0R 109.500 292.880 +C09 C0A H0S 110.700 313.800 +C09 C0A H0T 110.700 313.800 +C09 C0A H0U 110.700 313.800 +C09 C0B H0V 110.700 313.800 +C09 C0B H0W 110.700 313.800 +C09 C0B H0X 110.700 313.800 +C0A C09 C0B 112.700 488.273 +C0A C09 H0R 110.700 313.800 +H0V C0B H0X 107.800 276.144 +-H0H -C02 -H0I 107.800 276.144 ++C02 C03 C06 111.100 527.184 +H0V C0B H0W 107.800 276.144 ++C03 +C02 +H0I 110.700 313.800 ++H0H +C02 +H0I 107.800 276.144 +C02 -C03 -H0J 110.700 313.800 +C0B C09 H0R 110.700 313.800 +H0S C0A H0T 107.800 276.144 +C03 C02 H0I 110.700 313.800 +H0T C0A H0U 107.800 276.144 +O07 C06 N08 122.900 669.440 +C06 C03 H0J 109.500 292.880 +H0S C0A H0U 107.800 276.144 +H0W C0B H0X 107.800 276.144 +C02 -C03 -C06 110.700 313.800 +H0H C02 H0I 107.800 276.144 +C03 C02 H0H 110.700 313.800 +-C06 -C03 -H0J 107.800 276.144 +-H0I -C02 H0E 107.800 276.144 +H0N +C03 +H0J 107.800 276.144 ++C03 +C02 +H0H 110.700 313.800 ++C02 C03 H0J 110.700 313.800 +C09 N08 H0Q 118.400 317.984 ++H0J +C03 +C06 107.800 276.144 +H0N +C03 +C06 107.800 276.144 +-H0H -C02 H0E 107.800 276.144 + + +[ dihedrals ] +H0Q N08 C06 C09 180.000 10.460 2 +N08 C06 C03 O07 180.000 43.932 2 + + +[ dihedrals ] +C06 C03 +C02 +C03 -4.96 6.286 1.31 -2.636 0 0 +C06 C03 C02 -C03 -4.96 6.286 1.31 -2.636 0 0 +C03 C02 -C03 -C02 2.301 -1.464 0.837 -1.674 0 0 ++C02 C03 C02 -C03 2.301 -1.464 0.837 -1.674 0 0 ++C03 +C02 C03 C02 2.301 -1.464 0.837 -1.674 0 0 +C0A C09 N08 C06 1.933 0 -1.933 0 0 0 +C0B C09 N08 C06 1.933 0 -1.933 0 0 0 +C09 N08 C06 C03 30.288 -4.812 -25.476 0 0 0 +C09 N08 C06 O07 25.476 0 -25.476 0 0 0 +H0Q N08 C06 C03 20.502 0 -20.502 0 0 0 +H0Q N08 C06 O07 20.502 0 -20.502 0 0 0 +H0Q N08 C09 C0A 0 0 0 0 0 0 +H0Q N08 C09 C0B 0 0 0 0 0 0 +H0J C03 C06 N08 0 0 0 0 0 0 +H0J C03 C06 O07 0 0 0 0 0 0 ++H0I +C02 C03 C06 -0.209 -0.628 0 0.837 0 0 +H0I C02 C03 C06 -0.209 -0.628 0 0.837 0 0 +H0H C02 C03 C06 -0.209 -0.628 0 0.837 0 0 ++H0H +C02 C03 C06 -0.209 -0.628 0 0.837 0 0 +H0U C0A C09 C0B 0.628 1.883 0 -2.51 0 0 +H0E -C02 -C03 C02 0.628 1.883 0 -2.51 0 0 +H0T C0A C09 C0B 0.628 1.883 0 -2.51 0 0 ++H0I +C02 C03 C02 0.628 1.883 0 -2.51 0 0 ++H0J +C03 +C02 C03 0.628 1.883 0 -2.51 0 0 +H0W C0B C09 C0A 0.628 1.883 0 -2.51 0 0 +-H0I -C02 -C03 C02 0.628 1.883 0 -2.51 0 0 +H0V C0B C09 C0A 0.628 1.883 0 -2.51 0 0 +H0J C03 +C02 +C03 0.628 1.883 0 -2.51 0 0 +-H0J -C03 C02 C03 0.628 1.883 0 -2.51 0 0 +H0I C02 C03 +C02 0.628 1.883 0 -2.51 0 0 +H0I C02 -C03 -C02 0.628 1.883 0 -2.51 0 0 +H0J C03 C02 -C03 0.628 1.883 0 -2.51 0 0 +H0X C0B C09 C0A 0.628 1.883 0 -2.51 0 0 +H0H C02 C03 +C02 0.628 1.883 0 -2.51 0 0 +H0N +C03 +C02 C03 0.628 1.883 0 -2.51 0 0 +H0H C02 -C03 -C02 0.628 1.883 0 -2.51 0 0 +-H0H -C02 -C03 C02 0.628 1.883 0 -2.51 0 0 ++H0H +C02 C03 C02 0.628 1.883 0 -2.51 0 0 +H0S C0A C09 C0B 0.628 1.883 0 -2.51 0 0 +-C06 -C03 C02 C03 0.628 1.883 0 -2.51 0 0 ++C06 +C03 +C02 C03 0.628 1.883 0 -2.51 0 0 +H0T C0A C09 H0R 0.628 1.883 0 -2.51 0 0 ++C06 +C03 +C02 +H0H 0.628 1.883 0 -2.51 0 0 +H0H C02 -C03 -H0J 0.628 1.883 0 -2.51 0 0 +H0I C02 -C03 -C06 0.628 1.883 0 -2.51 0 0 +H0J C03 C02 H0I 0.628 1.883 0 -2.51 0 0 +H0H C02 -C03 -C06 0.628 1.883 0 -2.51 0 0 +H0X C0B C09 H0R 0.628 1.883 0 -2.51 0 0 +H0V C0B C09 H0R 0.628 1.883 0 -2.51 0 0 +-C06 -C03 -C02 H0E 0.628 1.883 0 -2.51 0 0 +-H0J -C03 -C02 -H0I 0.628 1.883 0 -2.51 0 0 +-C06 -C03 -C02 -H0I 0.628 1.883 0 -2.51 0 0 +-H0J -C03 -C02 -H0H 0.628 1.883 0 -2.51 0 0 ++C06 +C03 +C02 +H0I 0.628 1.883 0 -2.51 0 0 ++H0J +C03 +C02 +H0H 0.628 1.883 0 -2.51 0 0 +H0S C0A C09 H0R 0.628 1.883 0 -2.51 0 0 +H0N +C03 +C02 +H0I 0.628 1.883 0 -2.51 0 0 +H0U C0A C09 H0R 0.628 1.883 0 -2.51 0 0 ++H0H +C02 C03 H0J 0.628 1.883 0 -2.51 0 0 +H0I C02 -C03 -H0J 0.628 1.883 0 -2.51 0 0 +H0J C03 C02 H0H 0.628 1.883 0 -2.51 0 0 +H0N +C03 +C02 +H0H 0.628 1.883 0 -2.51 0 0 ++H0I +C02 C03 H0J 0.628 1.883 0 -2.51 0 0 ++H0J +C03 +C02 +H0I 0.628 1.883 0 -2.51 0 0 +-H0J -C03 -C02 H0E 0.628 1.883 0 -2.51 0 0 +-C06 -C03 -C02 -H0H 0.628 1.883 0 -2.51 0 0 +H0W C0B C09 H0R 0.628 1.883 0 -2.51 0 0 +H0X C0B C09 N08 0.971 2.912 0 -3.883 0 0 +H0V C0B C09 N08 0.971 2.912 0 -3.883 0 0 +H0S C0A C09 N08 0.971 2.912 0 -3.883 0 0 +H0W C0B C09 N08 0.971 2.912 0 -3.883 0 0 +H0T C0A C09 N08 0.971 2.912 0 -3.883 0 0 +H0U C0A C09 N08 0.971 2.912 0 -3.883 0 0 +H0R C09 N08 C06 0 0 0 0 0 0 +H0R C09 N08 H0Q 0 0 0 0 0 0 +N08 C06 C03 C02 0.734 -9.985 -0.791 10.042 0 0 +N08 C06 C03 +C021 0.734 -9.985 -0.791 10.042 0 0 +O07 C06 C03 +C02 0 0 0 0 0 0 +O07 C06 C03 C02 0 0 0 0 0 0 + + +[ pairs ] +1 4 1 +2 5 1 +3 6 1 +2 7 1 +3 8 1 +3 9 1 +6 7 1 +5 8 1 +5 9 1 +4 10 1 +3 13 1 +3 14 1 +8 10 1 +7 11 1 +3 15 1 +7 12 1 +1 18 1 +4 16 1 +1 19 1 +4 17 1 +2 20 1 +5 18 1 +5 19 1 +3 21 1 +7 18 1 +3 22 1 +7 19 1 +6 20 1 +4 23 1 +8 20 1 +7 21 1 +4 24 1 +13 16 1 +9 20 1 +7 22 1 +4 25 1 +14 16 1 +13 17 1 +4 26 1 +15 16 1 +14 17 1 +15 17 1 +16 18 1 +8 26 1 +7 27 1 +17 18 1 +16 19 1 +17 19 1 +11 26 1 +9 28 1 +18 20 1 +12 26 1 +9 29 1 +19 20 1 +9 30 1 +12 28 1 +9 31 1 +20 21 1 +12 29 1 +9 32 1 +20 22 1 +12 30 1 +11 31 1 +9 33 1 +11 32 1 +21 23 1 +11 33 1 +22 23 1 +21 24 1 +22 24 1 +21 25 1 +22 25 1 +26 27 1 +27 28 1 +27 29 1 +27 30 1 +27 31 1 +27 32 1 +27 33 1 + diff --git a/polybuild_examples/readme.MD b/polybuild_examples/readme.MD new file mode 100644 index 0000000..eb851e9 --- /dev/null +++ b/polybuild_examples/readme.MD @@ -0,0 +1,7 @@ +# PolyBuild Examples + +This folder contains example input .itp files for use with *PolyBuild*, and the output RTP database entries. + +The use of *PolyBuild* is discussed in detail in the manuscript *PolyConstruct: adapting biomolecular simulation pipelines for polymers with PolyBuild, PolyConf and PolyTop*. + +Documentation is also available in the [*PolyBuild* section](https://polyconstruct.readthedocs.io/en/latest/polybuild.html) of the [*PolyConstruct* Documentation](https://polyconstruct.readthedocs.io/en/latest/) diff --git a/polytop_examples/dendrimer_ethylamine.py b/polytop_examples/dendrimer_ethylamine.py index 620198e..2ba478c 100755 --- a/polytop_examples/dendrimer_ethylamine.py +++ b/polytop_examples/dendrimer_ethylamine.py @@ -157,4 +157,4 @@ # for an easy visual structure check polymer.save_to_file('data/ethylamine_dendrimer.json') # optional, text dump in a dictionary format polymer.topology.to_ITP('data/ethylamine_dendrimer.itp') # write the itp to be used for simulation -Visualize.polymer(polymer,infer_bond_order=False).draw2D('data/ethylamine_dendrimer.png',(400,300)) # optional, visualize the structure in 2D \ No newline at end of file +Visualize.polymer(polymer,infer_bond_order=False).draw2D('data/ethylamine_dendrimer.png',(800,600)) # optional, visualize the structure in 2D \ No newline at end of file diff --git a/polytop_examples/linear_PEI.py b/polytop_examples/linear_PEI.py index db0ddd7..43dd7d1 100755 --- a/polytop_examples/linear_PEI.py +++ b/polytop_examples/linear_PEI.py @@ -73,4 +73,4 @@ polymer.topology.title = "pei polymer" # optional but good for identifying files, renames the ITP header and image polymer.save_to_file('data/pei_linear_polymer.json') # optional, text dump in a dictionary format polymer.topology.to_ITP('data/pei_linear_polymer.itp') # write the itp to be used for simulation -Visualize.polymer(polymer,infer_bond_order=False).draw2D('data/pei_linear_polymer.png',(400,300)) # optional, visualize the structure in 2D \ No newline at end of file +Visualize.polymer(polymer,infer_bond_order=False).draw2D('data/pei_linear_polymer.png',(800,600)) # optional, visualize the structure in 2D \ No newline at end of file diff --git a/polytop_examples/star_PEG.py b/polytop_examples/star_PEG.py index 47dd736..f8cc7ff 100755 --- a/polytop_examples/star_PEG.py +++ b/polytop_examples/star_PEG.py @@ -145,4 +145,4 @@ # for an easy visual structure check four_polymer.save_to_file('data/four_arm_star.json') # optional, text dump in a dictionary format four_polymer.topology.to_ITP('data/four_arm_star.itp') # write the itp to be used for simulation -Visualize.polymer(four_polymer,infer_bond_order=False).draw2D('data/four_arm_star.png',(400,300)) # optional, visualize the structure in 2D \ No newline at end of file +Visualize.polymer(four_polymer,infer_bond_order=False).draw2D('data/four_arm_star.png',(800,600)) # optional, visualize the structure in 2D \ No newline at end of file diff --git a/validation_simulations/4_arm_PEG_PolyConf.pdb b/validation_simulations/4_arm_PEG_PolyConf.pdb new file mode 100644 index 0000000..2ca7d3c --- /dev/null +++ b/validation_simulations/4_arm_PEG_PolyConf.pdb @@ -0,0 +1,93 @@ +TITLE MDANALYSIS FRAME 0: Created by PDBWriter +CRYST1 3.412 4.501 1.970 90.00 90.00 90.00 P 1 1 +HETATM 1 C5 8WDYX 1 1.827 -0.768 -0.022 1.00 0.00 SYST C +HETATM 2 C2 8WDYX 1 0.362 -0.271 -0.012 1.00 0.00 SYST C +HETATM 3 C1 8WDYX 1 0.107 0.604 -1.261 1.00 0.00 SYST C +HETATM 4 C3 8WDYX 1 0.124 0.541 1.281 1.00 0.00 SYST C +HETATM 5 C4 8WDYX 1 -0.547 -1.521 -0.037 1.00 0.00 SYST C +HETATM 6 C3 4Y3BX 2 -2.525 -1.002 -1.878 1.00 0.00 SYST C +HETATM 7 C2 4Y3BX 2 -2.000 0.344 -2.376 1.00 0.00 SYST C +HETATM 8 O1 4Y3BX 2 -1.258 1.038 -1.383 1.00 0.00 SYST O +HETATM 9 C3 4Y3BX 3 -2.714 -0.760 0.910 1.00 0.00 SYST C +HETATM 10 C2 4Y3BX 3 -2.120 0.565 0.434 1.00 0.00 SYST C +HETATM 11 O1 4Y3BX 3 -1.194 1.109 1.365 1.00 0.00 SYST O +HETATM 12 C3 4Y3BX 4 -3.094 -3.303 -0.508 1.00 0.00 SYST C +HETATM 13 C2 4Y3BX 4 -2.752 -1.869 -0.911 1.00 0.00 SYST C +HETATM 14 O1 4Y3BX 4 -1.947 -1.211 0.057 1.00 0.00 SYST O +HETATM 15 C3 4Y3BX 5 1.534 2.262 0.739 1.00 0.00 SYST C +HETATM 16 C2 4Y3BX 5 2.318 1.546 -0.361 1.00 0.00 SYST C +HETATM 17 O1 4Y3BX 5 2.798 0.275 0.055 1.00 0.00 SYST O +HETATM 18 C3 4Y3BX 6 -3.017 -3.982 -2.726 1.00 0.00 SYST C +HETATM 19 C2 4Y3BX 6 -2.748 -2.711 -3.532 1.00 0.00 SYST C +HETATM 20 O1 4Y3BX 6 -3.315 -1.557 -2.929 1.00 0.00 SYST O +HETATM 21 C3 4Y3BX 7 -3.601 -3.607 -0.065 1.00 0.00 SYST C +HETATM 22 C2 4Y3BX 7 -3.310 -2.306 -0.812 1.00 0.00 SYST C +HETATM 23 O1 4Y3BX 7 -3.680 -1.156 -0.063 1.00 0.00 SYST O +HETATM 24 C3 4Y3BX 8 -3.677 -6.255 -1.398 1.00 0.00 SYST C +HETATM 25 C2 4Y3BX 8 -3.457 -4.964 -2.187 1.00 0.00 SYST C +HETATM 26 O1 4Y3BX 8 -3.965 -3.822 -1.511 1.00 0.00 SYST O +HETATM 27 C3 4Y3BX 9 -1.235 3.424 -0.168 1.00 0.00 SYST C +HETATM 28 C2 4Y3BX 9 0.169 3.518 -0.766 1.00 0.00 SYST C +HETATM 29 O1 4Y3BX 9 1.181 3.547 0.230 1.00 0.00 SYST O +HETATM 30 C3 4Y3BX 10 -1.731 -6.682 -1.779 1.00 0.00 SYST C +HETATM 31 C2 4Y3BX 10 -1.343 -5.681 -2.866 1.00 0.00 SYST C +HETATM 32 O1 4Y3BX 10 -2.475 -5.071 -3.471 1.00 0.00 SYST O +HETATM 33 C3 4Y3BX 11 -2.469 -6.474 0.521 1.00 0.00 SYST C +HETATM 34 C2 4Y3BX 11 -2.130 -5.428 -0.541 1.00 0.00 SYST C +HETATM 35 O1 4Y3BX 11 -3.266 -4.678 -0.946 1.00 0.00 SYST O +HETATM 36 C3 4Y3BX 12 -2.649 -9.117 -0.631 1.00 0.00 SYST C +HETATM 37 C2 4Y3BX 12 -2.145 -8.073 -1.627 1.00 0.00 SYST C +HETATM 38 O1 4Y3BX 12 -3.203 -7.326 -2.211 1.00 0.00 SYST O +HETATM 39 C3 4Y3BX 13 -3.059 1.214 -1.446 1.00 0.00 SYST C +HETATM 40 C2 4Y3BX 13 -2.189 2.313 -2.056 1.00 0.00 SYST C +HETATM 41 O1 4Y3BX 13 -2.157 3.486 -1.256 1.00 0.00 SYST O +HETATM 42 C1 45ZJX 14 -0.523 -7.280 -1.312 1.00 0.00 SYST C +HETATM 43 C1 45ZJX 15 -1.273 -7.208 0.780 1.00 0.00 SYST C +HETATM 44 C1 45ZJX 16 -1.509 -9.849 -0.181 1.00 0.00 SYST C +HETATM 45 C1 45ZJX 17 -3.076 0.132 -2.375 1.00 0.00 SYST C +CONECT 1 2 17 +CONECT 2 1 3 4 5 +CONECT 3 2 8 +CONECT 4 2 11 +CONECT 5 2 14 +CONECT 6 7 20 +CONECT 7 6 8 +CONECT 8 3 7 +CONECT 9 10 23 +CONECT 10 9 11 +CONECT 11 4 10 +CONECT 12 13 26 +CONECT 13 12 14 +CONECT 14 5 13 +CONECT 15 16 29 +CONECT 16 15 17 +CONECT 17 1 16 +CONECT 18 19 32 +CONECT 19 18 20 +CONECT 20 6 19 +CONECT 21 22 35 +CONECT 22 21 23 +CONECT 23 9 22 +CONECT 24 25 38 +CONECT 25 24 26 +CONECT 26 12 25 +CONECT 27 28 41 +CONECT 28 27 29 +CONECT 29 15 28 +CONECT 30 31 42 +CONECT 31 30 32 +CONECT 32 18 31 +CONECT 33 34 43 +CONECT 34 33 35 +CONECT 35 21 34 +CONECT 36 37 44 +CONECT 37 36 38 +CONECT 38 24 37 +CONECT 39 40 45 +CONECT 40 39 41 +CONECT 41 27 40 +CONECT 42 30 +CONECT 43 33 +CONECT 44 36 +CONECT 45 39 +END diff --git a/validation_simulations/4_arm_PEG_PolyTop.itp b/validation_simulations/4_arm_PEG_PolyTop.itp new file mode 100644 index 0000000..98b5c98 --- /dev/null +++ b/validation_simulations/4_arm_PEG_PolyTop.itp @@ -0,0 +1,241 @@ +;----------------------------TITLE ----------------------------------------------------------------------------------------- +; four arm star polymer +; +;----------------------------TITLE ----------------------------------------------------------------------------------------- +; Pentaerythritol +; +; This file was generated at 00:34 on 2025-02-06 by +; +; Automatic Topology Builder +; +; REVISION 2025-01-17 09:57:26 +;--------------------------------------------------------------------------------------------------------------------------- +; Authors : Martin Stroet, Bertrand Caron, Alpeshkumar K. Malde, Thomas Lee, Alan E. Mark +; +; Institute : Molecular Dynamics group, +; School of Chemistry and Molecular Biosciences (SCMB), +; The University of Queensland, QLD 4072, Australia +; URL : https://atb.uq.edu.au +; Citations : 1. Malde AK, Zuo L, Breeze M, Stroet M, Poger D, Nair PC, Oostenbrink C, Mark AE. +; An Automated force field Topology Builder (ATB) and repository: version 1.0. +; Journal of Chemical Theory and Computation, 2011, 7, 4026-4037. +; 2. Stroet M, Caron B, Visscher K, Geerke D, Malde AK, Mark AE. +; Automated Topology Builder version 3.0: Prediction of solvation free enthalpies in water and hexane. +; DOI:10.1021/acs.jctc.8b00768 +; +; Disclaimer : +; While every effort has been made to ensure the accuracy and validity of parameters provided below +; the assignment of parameters is being based on an automated procedure combining data provided by a +; given user as well as calculations performed using third party software. They are provided as a guide. +; The authors of the ATB cannot guarantee that the parameters are complete or that the parameters provided +; are appropriate for use in any specific application. Users are advised to treat these parameters with discretion +; and to perform additional validation tests for their specific application if required. Neither the authors +; of the ATB or The University of Queensland except any responsibly for how the parameters may be used. +; +; Release notes and warnings: +; (1) The topology is based on a set of atomic coordinates and other data provided by the user after +; after quantum mechanical optimization of the structure using different levels of theory depending on +; the nature of the molecule. +; (2) In some cases the automatic bond, bond angle and dihedral type assignment is ambiguous. +; In these cases alternative type codes are provided at the end of the line. +; (3) While bonded parameters are taken where possible from the nominated force field non-standard bond, angle and dihedral +; type code may be incorporated in cases where an exact match could not be found. These are marked as "non-standard" +; or "uncertain" in comments. +; (4) In some cases it is not possible to assign an appropriate parameter automatically. "%%" is used as a place holder +; for those fields that could not be determined automatically. The parameters in these fields must be assigned manually +; before the file can be used. +;--------------------------------------------------------------------------------------------------------------------------- +; Input Structure : 8WDY +; Output : UNITED ATOM topology +; Use in conjunction with the corresponding united atom PDB file. +;--------------------------------------------------------------------------------------------------------------------------- +; Citing this topology file +; ATB molid: 39051 +; ATB Topology Hash: 07f0b +;--------------------------------------------------------------------------------------------------------------------------- +; Final Topology Generation was performed using: +; A B3LYP/6-31G* optimized geometry. +; Bonded and van der Waals parameters were taken from the GROMOS 54A7 parameter set. +; Initial charges were estimated using the ESP method of Merz-Kollman. +; Final charges and charge groups were generated by method described in the ATB paper. +; If required, additional bonded parameters were generated from a Hessian matrix calculated at the B3LYP/6-31G* level of theory. +;--------------------------------------------------------------------------------------------------------------------------- +; +; + +[ moleculetype ] +8WDY 3 +[ atoms ] + 1 CH2 1 8WDY C5 1 0.239437 14.0270 + 2 C 1 8WDY C2 2 0.074437 12.0110 + 3 CH2 1 8WDY C1 3 0.239437 14.0270 + 4 CH2 1 8WDY C3 4 0.239437 14.0270 + 5 CH2 1 8WDY C4 5 0.239437 14.0270 + 6 CH2 2 4Y3B C3 6 0.204625 14.0270 + 7 CH2 2 4Y3B C2 7 0.294625 14.0270 + 8 OE 2 4Y3B O1 8 -0.495375 15.9994 + 9 CH2 3 4Y3B C3 9 0.203375 14.0270 + 10 CH2 3 4Y3B C2 10 0.293375 14.0270 + 11 OE 3 4Y3B O1 11 -0.496625 15.9994 + 12 CH2 4 4Y3B C3 12 0.203375 14.0270 + 13 CH2 4 4Y3B C2 13 0.293375 14.0270 + 14 OE 4 4Y3B O1 14 -0.496625 15.9994 + 15 CH2 5 4Y3B C3 15 0.203612 14.0270 + 16 CH2 5 4Y3B C2 16 0.293612 14.0270 + 17 OE 5 4Y3B O1 17 -0.496387 15.9994 + 18 CH2 6 4Y3B C3 18 0.203600 14.0270 + 19 CH2 6 4Y3B C2 19 0.293600 14.0270 + 20 OE 6 4Y3B O1 20 -0.496400 15.9994 + 21 CH2 7 4Y3B C3 21 0.203350 14.0270 + 22 CH2 7 4Y3B C2 22 0.293350 14.0270 + 23 OE 7 4Y3B O1 23 -0.496650 15.9994 + 24 CH2 8 4Y3B C3 24 0.203398 14.0270 + 25 CH2 8 4Y3B C2 25 0.293397 14.0270 + 26 OE 8 4Y3B O1 26 -0.496603 15.9994 + 27 CH2 9 4Y3B C3 27 0.203442 14.0270 + 28 CH2 9 4Y3B C2 28 0.293442 14.0270 + 29 OE 9 4Y3B O1 29 -0.496557 15.9994 + 30 CH2 10 4Y3B C3 30 0.203390 14.0270 + 31 CH2 10 4Y3B C2 31 0.293390 14.0270 + 32 OE 10 4Y3B O1 32 -0.496610 15.9994 + 33 CH2 11 4Y3B C3 33 0.203349 14.0270 + 34 CH2 11 4Y3B C2 34 0.293349 14.0270 + 35 OE 11 4Y3B O1 35 -0.496650 15.9994 + 36 CH2 12 4Y3B C3 36 0.203368 14.0270 + 37 CH2 12 4Y3B C2 37 0.293368 14.0270 + 38 OE 12 4Y3B O1 38 -0.496632 15.9994 + 39 CH2 13 4Y3B C3 39 0.121819 14.0270 + 40 CH2 13 4Y3B C2 40 0.211819 14.0270 + 41 OE 13 4Y3B O1 41 -0.578181 15.9994 + 42 CH3 14 45ZJ C1 42 -0.094521 15.0350 + 43 CH3 15 45ZJ C1 43 -0.263282 15.0350 + 44 CH3 16 45ZJ C1 44 -0.344813 15.0350 + 45 CH3 17 45ZJ C1 45 -0.091681 15.0350 + +[ bonds ] + 1 2 2 0.1540 4.0057e+06 + 1 17 2 0.1430 8.1800e+06 + 2 5 2 0.1540 4.0057e+06 + 2 4 2 0.1540 4.0057e+06 + 2 3 2 0.1540 4.0057e+06 + 3 8 2 0.1430 8.1800e+06 + 4 11 2 0.1430 8.1800e+06 + 5 14 2 0.1430 8.1800e+06 + 6 7 2 0.1530 7.1500e+06 + 6 20 2 0.1430 8.1800e+06 + 7 8 2 0.1430 8.1800e+06 + 9 10 2 0.1530 7.1500e+06 + 9 23 2 0.1430 8.1800e+06 + 10 11 2 0.1430 8.1800e+06 + 12 26 2 0.1430 8.1800e+06 + 12 13 2 0.1530 7.1500e+06 + 13 14 2 0.1430 8.1800e+06 + 15 16 2 0.1530 7.1500e+06 + 15 29 2 0.1430 8.1800e+06 + 16 17 2 0.1430 8.1800e+06 + 18 19 2 0.1530 7.1500e+06 + 18 32 2 0.1430 8.1800e+06 + 19 20 2 0.1430 8.1800e+06 + 21 35 2 0.1430 8.1800e+06 + 21 22 2 0.1530 7.1500e+06 + 22 23 2 0.1430 8.1800e+06 + 24 38 2 0.1430 8.1800e+06 + 24 25 2 0.1530 7.1500e+06 + 25 26 2 0.1430 8.1800e+06 + 27 41 2 0.1430 8.1800e+06 + 27 28 2 0.1530 7.1500e+06 + 28 29 2 0.1430 8.1800e+06 + 30 42 2 0.1430 8.1800e+06 + 30 31 2 0.1530 7.1500e+06 + 31 32 2 0.1430 8.1800e+06 + 33 34 2 0.1530 7.1500e+06 + 33 43 2 0.1430 8.1800e+06 + 34 35 2 0.1430 8.1800e+06 + 36 37 2 0.1530 7.1500e+06 + 36 44 2 0.1430 8.1800e+06 + 37 38 2 0.1430 8.1800e+06 + 39 40 2 0.1530 7.1500e+06 + 39 45 2 0.1430 8.1800e+06 + 40 41 2 0.1430 8.1800e+06 + +[ pairs ] + +[ angles ] + 1 2 5 2 109.5000 5.2000e+02 + 2 1 17 2 115.0000 6.1000e+02 + 1 2 3 2 109.5000 5.2000e+02 + 1 2 4 2 109.5000 5.2000e+02 + 1 17 16 2 109.5000 4.5000e+02 + 4 2 5 2 109.5000 5.2000e+02 + 3 2 5 2 109.5000 5.2000e+02 + 2 5 14 2 115.0000 6.1000e+02 + 2 4 11 2 115.0000 6.1000e+02 + 3 2 4 2 109.5000 5.2000e+02 + 2 3 8 2 115.0000 6.1000e+02 + 3 8 7 2 109.5000 4.5000e+02 + 4 11 10 2 109.5000 4.5000e+02 + 5 14 13 2 109.5000 4.5000e+02 + 7 6 20 2 109.5000 5.2000e+02 + 6 7 8 2 111.0000 5.3000e+02 + 6 20 19 2 109.5000 4.5000e+02 + 9 10 11 2 111.0000 5.3000e+02 + 10 9 23 2 109.5000 5.2000e+02 + 9 23 22 2 109.5000 4.5000e+02 + 12 26 25 2 109.5000 4.5000e+02 + 13 12 26 2 109.5000 5.2000e+02 + 12 13 14 2 111.0000 5.3000e+02 + 15 16 17 2 111.0000 5.3000e+02 + 16 15 29 2 109.5000 5.2000e+02 + 15 29 28 2 109.5000 4.5000e+02 + 18 19 20 2 111.0000 5.3000e+02 + 19 18 32 2 109.5000 5.2000e+02 + 18 32 31 2 109.5000 4.5000e+02 + 22 21 35 2 109.5000 5.2000e+02 + 21 35 34 2 109.5000 4.5000e+02 + 21 22 23 2 111.0000 5.3000e+02 + 24 38 37 2 109.5000 4.5000e+02 + 25 24 38 2 109.5000 5.2000e+02 + 24 25 26 2 111.0000 5.3000e+02 + 27 41 40 2 109.5000 4.5000e+02 + 28 27 41 2 109.5000 5.2000e+02 + 27 28 29 2 111.0000 5.3000e+02 + 31 30 42 2 109.5000 5.2000e+02 + 30 31 32 2 111.0000 5.3000e+02 + 34 33 43 2 109.5000 5.2000e+02 + 33 34 35 2 111.0000 5.3000e+02 + 37 36 44 2 109.5000 5.2000e+02 + 36 37 38 2 111.0000 5.3000e+02 + 40 39 45 2 109.5000 5.2000e+02 + 39 40 41 2 111.0000 5.3000e+02 + +[ dihedrals ] + 17 1 2 3 1 0.0000 5.9200e+00 3 + 15 16 17 1 1 0.0000 1.2600e+00 3 + 3 2 5 14 1 0.0000 5.9200e+00 3 + 3 2 4 11 1 0.0000 5.9200e+00 3 + 4 2 3 8 1 0.0000 5.9200e+00 3 + 6 7 8 3 1 0.0000 1.2600e+00 3 + 9 10 11 4 1 0.0000 1.2600e+00 3 + 12 13 14 5 1 0.0000 1.2600e+00 3 + 20 6 7 8 1 0.0000 5.9200e+00 3 + 18 19 20 6 1 0.0000 1.2600e+00 3 + 23 9 10 11 1 0.0000 5.9200e+00 3 + 21 22 23 9 1 0.0000 1.2600e+00 3 + 24 25 26 12 1 0.0000 1.2600e+00 3 + 26 12 13 14 1 0.0000 5.9200e+00 3 + 29 15 16 17 1 0.0000 5.9200e+00 3 + 27 28 29 15 1 0.0000 1.2600e+00 3 + 32 18 19 20 1 0.0000 5.9200e+00 3 + 30 31 32 18 1 0.0000 1.2600e+00 3 + 35 21 22 23 1 0.0000 5.9200e+00 3 + 33 34 35 21 1 0.0000 1.2600e+00 3 + 36 37 38 24 1 0.0000 1.2600e+00 3 + 38 24 25 26 1 0.0000 5.9200e+00 3 + 39 40 41 27 1 0.0000 1.2600e+00 3 + 41 27 28 29 1 0.0000 5.9200e+00 3 + 42 30 31 32 1 0.0000 5.9200e+00 3 + 43 33 34 35 1 0.0000 5.9200e+00 3 + 44 36 37 38 1 0.0000 5.9200e+00 3 + 45 39 40 41 1 0.0000 5.9200e+00 3 + +[ exclusions ] diff --git a/validation_simulations/4_arm_PEG_PolyTop.top b/validation_simulations/4_arm_PEG_PolyTop.top new file mode 100644 index 0000000..4f0497f --- /dev/null +++ b/validation_simulations/4_arm_PEG_PolyTop.top @@ -0,0 +1,32 @@ +#define HEAVY_H + +; Include forcefield parameters +#include "./gromos54a7_atb.ff/forcefield.itp" +#include "./4_arm_PEG_PolyTop.top" + +; Include Position restraint file +#ifdef POSRES +#include "posre.itp" +#endif + +; Include water topology +#include "./gromos54a7_atb.ff/spc.itp" + +#ifdef POSRES_WATER +; Position restraint for each water oxygen +[ position_restraints ] +; i funct fcx fcy fcz + 1 1 1000 1000 1000 +#endif + +; Include topology for ions +#include "./gromos54a7_atb.ff/ions.itp" + +[ system ] +; Name +Star in waterbox + +[ molecules ] +; Compound #mols +8WDY 1 +SOL 1209 diff --git a/validation_simulations/Hyperbranched_PEI.pdb b/validation_simulations/Hyperbranched_PEI.pdb new file mode 100644 index 0000000..e950c9f --- /dev/null +++ b/validation_simulations/Hyperbranched_PEI.pdb @@ -0,0 +1,2144 @@ +HETATM 1 N1 ELPS 0 -3.302 35.427 -6.123 1.00 0.00 N +HETATM 2 H1 ELPS 0 -3.336 36.080 -6.908 1.00 0.00 H +HETATM 3 C2 ELPS 0 -4.511 34.603 -6.168 1.00 0.00 C +HETATM 4 C1 ELPS 0 -5.766 35.475 -6.169 1.00 0.00 C +HETATM 5 CS ELPS 0 -6.981 34.659 -6.183 1.00 0.00 C +HETATM 6 H2 ELPS 0 -3.277 35.943 -5.255 1.00 0.00 H +HETATM 7 N1 ELPR 1 0.447 34.688 -6.378 1.00 0.00 N +HETATM 8 H1 ELPR 1 0.446 33.958 -5.663 1.00 0.00 H +HETATM 9 C2 ELPR 1 -0.771 35.483 -6.213 1.00 0.00 C +HETATM 10 C1 ELPR 1 -2.014 34.595 -6.264 1.00 0.00 C +HETATM 11 H2 ELPR 1 0.451 34.263 -7.294 1.00 0.00 H +HETATM 12 N1 ELPR 2 4.192 35.458 -6.161 1.00 0.00 N +HETATM 13 H1 ELPR 2 4.159 36.257 -6.797 1.00 0.00 H +HETATM 14 C2 ELPR 2 2.980 34.664 -6.370 1.00 0.00 C +HETATM 15 C1 ELPR 2 1.728 35.521 -6.192 1.00 0.00 C +HETATM 16 H2 ELPR 2 4.219 35.787 -5.207 1.00 0.00 H +HETATM 17 N1 ELPR 3 7.938 34.774 -6.567 1.00 0.00 N +HETATM 18 H1 ELPR 3 7.935 33.914 -6.015 1.00 0.00 H +HETATM 19 C2 ELPR 3 6.723 35.523 -6.242 1.00 0.00 C +HETATM 20 C1 ELPR 3 5.477 34.668 -6.470 1.00 0.00 C +HETATM 21 H2 ELPR 3 7.940 34.544 -7.550 1.00 0.00 H +HETATM 22 N1 ELPR 4 11.686 35.473 -6.204 1.00 0.00 N +HETATM 23 H1 ELPR 4 11.655 36.385 -6.665 1.00 0.00 H +HETATM 24 C2 ELPR 4 10.471 34.742 -6.568 1.00 0.00 C +HETATM 25 C1 ELPR 4 9.222 35.549 -6.218 1.00 0.00 C +HETATM 26 H2 ELPR 4 11.715 35.602 -5.203 1.00 0.00 H +HETATM 27 N1 ELPR 5 15.429 34.875 -6.747 1.00 0.00 N +HETATM 28 H1 ELPR 5 15.425 33.921 -6.381 1.00 0.00 H +HETATM 29 C2 ELPR 5 14.217 35.547 -6.274 1.00 0.00 C +HETATM 30 C1 ELPR 5 12.968 34.759 -6.669 1.00 0.00 C +HETATM 31 H2 ELPR 5 15.429 34.849 -7.757 1.00 0.00 H +HETATM 32 N1 ELPR 6 19.180 35.475 -6.256 1.00 0.00 N +HETATM 33 H1 ELPR 6 19.151 36.462 -6.522 1.00 0.00 H +HETATM 34 C2 ELPR 6 17.962 34.837 -6.759 1.00 0.00 C +HETATM 35 C1 ELPR 6 16.716 35.560 -6.250 1.00 0.00 C +HETATM 36 H2 ELPR 6 19.211 35.397 -5.249 1.00 0.00 H +HETATM 37 N1 ELPR 7 22.920 34.989 -6.916 1.00 0.00 N +HETATM 38 H1 ELPR 7 22.914 33.981 -6.751 1.00 0.00 H +HETATM 39 C2 ELPR 7 21.711 35.555 -6.314 1.00 0.00 C +HETATM 40 C1 ELPR 7 20.459 34.867 -6.859 1.00 0.00 C +HETATM 41 H2 ELPR 7 22.918 35.169 -7.910 1.00 0.00 H +HETATM 42 N1 ELPR 8 26.252 35.002 -5.027 1.00 0.00 N +HETATM 43 H1 ELPR 8 26.762 35.521 -5.743 1.00 0.00 H +HETATM 44 C2 ELPR 8 25.044 34.450 -5.643 1.00 0.00 C +HETATM 45 C1 ELPR 8 24.210 35.555 -6.292 1.00 0.00 C +HETATM 46 H2 ELPR 8 25.993 35.627 -4.277 1.00 0.00 H +HETATM 47 N1 ELPR 9 29.342 33.467 -3.365 1.00 0.00 N +HETATM 48 H1 ELPR 9 28.816 32.869 -2.725 1.00 0.00 H +HETATM 49 C2 ELPR 9 28.441 34.514 -3.849 1.00 0.00 C +HETATM 50 C1 ELPR 9 27.191 33.908 -4.486 1.00 0.00 C +HETATM 51 H2 ELPR 9 29.671 32.918 -4.146 1.00 0.00 H +HETATM 52 N1 ELPR 10 32.591 33.463 -1.338 1.00 0.00 N +HETATM 53 H1 ELPR 10 33.069 34.146 -1.928 1.00 0.00 H +HETATM 54 C2 ELPR 10 31.466 32.917 -2.099 1.00 0.00 C +HETATM 55 C1 ELPR 10 30.546 34.034 -2.591 1.00 0.00 C +HETATM 56 H2 ELPR 10 32.246 33.919 -0.506 1.00 0.00 H +HETATM 57 N1 ELPR 11 35.765 31.960 0.190 1.00 0.00 N +HETATM 58 H1 ELPR 11 35.281 31.213 0.691 1.00 0.00 H +HETATM 59 C2 ELPR 11 34.779 32.987 -0.153 1.00 0.00 C +HETATM 60 C1 ELPR 11 33.618 32.385 -0.945 1.00 0.00 C +HETATM 61 H2 ELPR 11 36.174 31.589 -0.656 1.00 0.00 H +HETATM 62 N1 ELPR 12 38.929 31.910 2.347 1.00 0.00 N +HETATM 63 H1 ELPR 12 39.354 32.727 1.907 1.00 0.00 H +HETATM 64 C2 ELPR 12 37.891 31.401 1.448 1.00 0.00 C +HETATM 65 C1 ELPR 12 36.879 32.494 1.110 1.00 0.00 C +HETATM 66 H2 ELPR 12 38.512 32.179 3.227 1.00 0.00 H +HETATM 67 N1 ELPR 13 42.188 30.470 3.752 1.00 0.00 N +HETATM 68 H1 ELPR 13 41.767 29.604 4.094 1.00 0.00 H +HETATM 69 C2 ELPR 13 41.114 31.442 3.541 1.00 0.00 C +HETATM 70 C1 ELPR 13 40.047 30.882 2.600 1.00 0.00 C +HETATM 71 H2 ELPR 13 42.660 30.293 2.877 1.00 0.00 H +HETATM 72 N1 ELPR 14 45.268 30.342 6.024 1.00 0.00 N +HETATM 73 H1 ELPR 14 45.622 31.261 5.751 1.00 0.00 H +HETATM 74 C2 ELPR 14 44.317 29.903 5.001 1.00 0.00 C +HETATM 75 C1 ELPR 14 43.211 30.938 4.803 1.00 0.00 C +HETATM 76 H2 ELPR 14 44.797 30.413 6.915 1.00 0.00 H +HETATM 77 N1 ELPR 15 48.608 28.992 7.325 1.00 0.00 N +HETATM 78 H1 ELPR 15 48.267 28.044 7.492 1.00 0.00 H +HETATM 79 C2 ELPR 15 47.448 29.882 7.229 1.00 0.00 C +HETATM 80 C1 ELPR 15 46.476 29.396 6.154 1.00 0.00 C +HETATM 81 H2 ELPR 15 49.124 29.016 6.457 1.00 0.00 H +HETATM 82 N1 ELPR 16 50.524 28.594 10.617 1.00 0.00 N +HETATM 83 H1 ELPR 16 51.426 28.883 10.234 1.00 0.00 H +HETATM 84 C2 ELPR 16 49.657 28.221 9.498 1.00 0.00 C +HETATM 85 C1 ELPR 16 49.544 29.364 8.490 1.00 0.00 C +HETATM 86 H2 ELPR 16 50.110 29.364 11.122 1.00 0.00 H +HETATM 87 N1 ELPR 17 51.949 26.717 13.635 1.00 0.00 N +HETATM 88 H1 ELPR 17 51.049 26.345 13.946 1.00 0.00 H +HETATM 89 C2 ELPR 17 51.687 27.844 12.740 1.00 0.00 C +HETATM 90 C1 ELPR 17 50.780 27.423 11.584 1.00 0.00 C +HETATM 91 H2 ELPR 17 52.457 26.000 13.136 1.00 0.00 H +HETATM 92 N1 ELPR 18 53.726 26.342 17.007 1.00 0.00 N +HETATM 93 H1 ELPR 18 54.583 26.814 16.714 1.00 0.00 H +HETATM 94 C2 ELPR 18 52.999 25.934 15.804 1.00 0.00 C +HETATM 95 C1 ELPR 18 52.741 27.131 14.889 1.00 0.00 C +HETATM 96 H2 ELPR 18 53.157 26.980 17.545 1.00 0.00 H +HETATM 97 N1 ELPR 19 55.293 24.458 19.951 1.00 0.00 N +HETATM 98 H1 ELPR 19 54.457 23.912 20.167 1.00 0.00 H +HETATM 99 C2 ELPR 19 54.886 25.604 19.135 1.00 0.00 C +HETATM 100 C1 ELPR 19 54.130 25.146 17.888 1.00 0.00 C +HETATM 101 H2 ELPR 19 55.944 23.887 19.431 1.00 0.00 H +HETATM 102 N1 EPBP 20 56.924 24.074 23.394 1.00 0.00 N +HETATM 103 H1 EPBP 20 57.700 24.711 23.200 1.00 0.00 H +HETATM 104 C2 EPBP 20 56.346 23.664 22.114 1.00 0.00 C +HETATM 105 C1 EPBP 20 55.932 24.880 21.287 1.00 0.00 C +HETATM 106 N1 ELPR 21 58.637 22.215 26.271 1.00 0.00 N +HETATM 107 H1 ELPR 21 57.898 21.517 26.383 1.00 0.00 H +HETATM 108 C2 ELPR 21 58.080 23.348 25.527 1.00 0.00 C +HETATM 109 C1 ELPR 21 57.484 22.886 24.198 1.00 0.00 C +HETATM 110 H2 ELPR 21 59.404 21.814 25.751 1.00 0.00 H +HETATM 111 N1 ELPR 22 60.123 21.791 29.775 1.00 0.00 N +HETATM 112 H1 ELPR 22 60.786 22.565 29.689 1.00 0.00 H +HETATM 113 C2 ELPR 22 59.695 21.411 28.428 1.00 0.00 C +HETATM 114 C1 ELPR 22 59.121 22.613 27.678 1.00 0.00 C +HETATM 115 H2 ELPR 22 59.322 22.091 30.312 1.00 0.00 H +HETATM 116 N1 ELPR 23 61.977 19.988 32.599 1.00 0.00 N +HETATM 117 H1 ELPR 23 61.368 19.167 32.601 1.00 0.00 H +HETATM 118 C2 ELPR 23 61.272 21.075 31.915 1.00 0.00 C +HETATM 119 C1 ELPR 23 60.839 20.645 30.514 1.00 0.00 C +HETATM 120 H2 ELPR 23 62.830 19.774 32.102 1.00 0.00 H +HETATM 121 N1 ELPR 24 61.928 19.699 36.417 1.00 0.00 N +HETATM 122 H1 ELPR 24 62.944 19.732 36.525 1.00 0.00 H +HETATM 123 C2 ELPR 24 61.634 19.350 35.027 1.00 0.00 C +HETATM 124 C1 ELPR 24 62.308 20.326 34.064 1.00 0.00 C +HETATM 125 H2 ELPR 24 61.536 20.606 36.628 1.00 0.00 H +HETATM 126 N1 ELPR 25 61.218 18.043 39.796 1.00 0.00 N +HETATM 127 H1 ELPR 25 60.217 17.918 39.629 1.00 0.00 H +HETATM 128 C2 ELPR 25 61.710 19.051 38.856 1.00 0.00 C +HETATM 129 C1 ELPR 25 61.387 18.659 37.415 1.00 0.00 C +HETATM 130 H2 ELPR 25 61.698 17.169 39.636 1.00 0.00 H +HETATM 131 N1 ELPR 26 61.020 17.817 43.614 1.00 0.00 N +HETATM 132 H1 ELPR 26 62.002 18.050 43.771 1.00 0.00 H +HETATM 133 C2 ELPR 26 60.874 17.393 42.220 1.00 0.00 C +HETATM 134 C1 ELPR 26 61.397 18.466 41.266 1.00 0.00 C +HETATM 135 H2 ELPR 26 60.449 18.633 43.780 1.00 0.00 H +HETATM 136 N1 ELPR 27 60.463 16.112 46.998 1.00 0.00 N +HETATM 137 H1 ELPR 27 59.517 15.792 46.784 1.00 0.00 H +HETATM 138 C2 ELPR 27 60.801 17.182 46.056 1.00 0.00 C +HETATM 139 C1 ELPR 27 60.637 16.709 44.612 1.00 0.00 C +HETATM 140 H2 ELPR 27 61.112 15.346 46.886 1.00 0.00 H +HETATM 141 N1 ELPR 28 60.107 15.921 50.806 1.00 0.00 N +HETATM 142 H1 ELPR 28 61.014 16.343 51.005 1.00 0.00 H +HETATM 143 C2 ELPR 28 60.122 15.451 49.419 1.00 0.00 C +HETATM 144 C1 ELPR 28 60.476 16.589 48.463 1.00 0.00 C +HETATM 145 H2 ELPR 28 59.380 16.612 50.921 1.00 0.00 H +HETATM 146 N1 ELPR 29 59.710 14.200 54.204 1.00 0.00 N +HETATM 147 H1 ELPR 29 58.857 13.696 53.954 1.00 0.00 H +HETATM 148 C2 ELPR 29 59.883 15.298 53.251 1.00 0.00 C +HETATM 149 C1 ELPR 29 59.894 14.776 51.814 1.00 0.00 C +HETATM 150 H2 ELPR 29 60.501 13.575 54.145 1.00 0.00 H +HETATM 151 N1 ELPR 30 59.193 14.008 57.994 1.00 0.00 N +HETATM 152 H1 ELPR 30 59.989 14.605 58.227 1.00 0.00 H +HETATM 153 C2 ELPR 30 59.374 13.527 56.623 1.00 0.00 C +HETATM 154 C1 ELPR 30 59.553 14.695 55.654 1.00 0.00 C +HETATM 155 H2 ELPR 30 58.340 14.545 58.053 1.00 0.00 H +HETATM 156 N1 ELPR 31 58.954 12.303 61.415 1.00 0.00 N +HETATM 157 H1 ELPR 31 58.231 11.637 61.138 1.00 0.00 H +HETATM 158 C2 ELPR 31 58.962 13.397 60.442 1.00 0.00 C +HETATM 159 C1 ELPR 31 59.152 12.862 59.022 1.00 0.00 C +HETATM 160 H2 ELPR 31 59.854 11.844 61.413 1.00 0.00 H +HETATM 161 N1 ELPR 32 57.031 12.610 64.713 1.00 0.00 N +HETATM 162 H1 ELPR 32 57.844 12.448 65.310 1.00 0.00 H +HETATM 163 C2 ELPR 32 57.352 12.125 63.370 1.00 0.00 C +HETATM 164 C1 ELPR 32 58.625 12.783 62.841 1.00 0.00 C +HETATM 165 H2 ELPR 32 56.833 13.600 64.675 1.00 0.00 H +HETATM 166 N1 ELPR 33 54.408 11.667 67.340 1.00 0.00 N +HETATM 167 H1 ELPR 33 53.612 11.730 66.702 1.00 0.00 H +HETATM 168 C2 ELPR 33 55.526 12.398 66.739 1.00 0.00 C +HETATM 169 C1 ELPR 33 55.835 11.870 65.340 1.00 0.00 C +HETATM 170 H2 ELPR 33 54.666 10.698 67.464 1.00 0.00 H +HETATM 171 N1 ELPR 34 52.376 12.066 70.561 1.00 0.00 N +HETATM 172 H1 ELPR 34 53.189 12.111 71.178 1.00 0.00 H +HETATM 173 C2 ELPR 34 52.805 11.477 69.291 1.00 0.00 C +HETATM 174 C1 ELPR 34 53.971 12.261 68.691 1.00 0.00 C +HETATM 175 H2 ELPR 34 52.024 12.999 70.398 1.00 0.00 H +HETATM 176 N1 ELPR 35 49.869 11.046 73.270 1.00 0.00 N +HETATM 177 H1 ELPR 35 49.089 10.900 72.625 1.00 0.00 H +HETATM 178 C2 ELPR 35 50.872 11.867 72.589 1.00 0.00 C +HETATM 179 C1 ELPR 35 51.298 11.226 71.269 1.00 0.00 C +HETATM 180 H2 ELPR 35 50.274 10.154 73.517 1.00 0.00 H +HETATM 181 N1 ELPR 36 47.715 11.508 76.403 1.00 0.00 N +HETATM 182 H1 ELPR 36 48.495 11.759 77.014 1.00 0.00 H +HETATM 183 C2 ELPR 36 48.265 10.843 75.221 1.00 0.00 C +HETATM 184 C1 ELPR 36 49.308 11.724 74.533 1.00 0.00 C +HETATM 185 H2 ELPR 36 47.224 12.345 76.122 1.00 0.00 H +HETATM 186 N1 ELPR 37 45.333 10.442 79.205 1.00 0.00 N +HETATM 187 H1 ELPR 37 44.603 10.094 78.578 1.00 0.00 H +HETATM 188 C2 ELPR 37 46.210 11.323 78.432 1.00 0.00 C +HETATM 189 C1 ELPR 37 46.766 10.600 77.205 1.00 0.00 C +HETATM 190 H2 ELPR 37 45.868 9.664 79.565 1.00 0.00 H +HETATM 191 N1 ELPR 38 43.053 10.936 82.242 1.00 0.00 N +HETATM 192 H1 ELPR 38 43.767 11.381 82.822 1.00 0.00 H +HETATM 193 C2 ELPR 38 43.731 10.226 81.156 1.00 0.00 C +HETATM 194 C1 ELPR 38 44.639 11.172 80.369 1.00 0.00 C +HETATM 195 H2 ELPR 38 42.443 11.642 81.855 1.00 0.00 H +HETATM 196 N1 ELPR 39 40.797 9.854 85.141 1.00 0.00 N +HETATM 197 H1 ELPR 39 40.148 9.320 84.560 1.00 0.00 H +HETATM 198 C2 ELPR 39 41.544 10.763 84.269 1.00 0.00 C +HETATM 199 C1 ELPR 39 42.240 9.992 83.147 1.00 0.00 C +HETATM 200 H2 ELPR 39 41.439 9.222 85.599 1.00 0.00 H +HETATM 201 N1 EPBP 40 37.691 11.049 87.037 1.00 0.00 N +HETATM 202 H1 EPBP 40 38.052 10.811 87.964 1.00 0.00 H +HETATM 203 C2 EPBP 40 38.475 10.310 86.045 1.00 0.00 C +HETATM 204 C1 EPBP 40 39.967 10.601 86.201 1.00 0.00 C +HETATM 205 N1 ELPR 41 33.995 11.077 88.040 1.00 0.00 N +HETATM 206 H1 ELPR 41 33.642 11.208 87.089 1.00 0.00 H +HETATM 207 C2 ELPR 41 35.408 11.461 88.053 1.00 0.00 C +HETATM 208 C1 ELPR 41 36.198 10.674 87.009 1.00 0.00 C +HETATM 209 H2 ELPR 41 33.906 10.106 88.303 1.00 0.00 H +HETATM 210 N1 ELPR 42 30.857 12.371 89.813 1.00 0.00 N +HETATM 211 H1 ELPR 42 31.260 12.338 90.750 1.00 0.00 H +HETATM 212 C2 ELPR 42 31.670 11.521 88.941 1.00 0.00 C +HETATM 213 C1 ELPR 42 33.137 11.946 88.978 1.00 0.00 C +HETATM 214 H2 ELPR 42 30.876 13.321 89.471 1.00 0.00 H +HETATM 215 N1 ELPR 43 27.199 12.315 90.944 1.00 0.00 N +HETATM 216 H1 ELPR 43 26.812 12.240 90.002 1.00 0.00 H +HETATM 217 C2 ELPR 43 28.577 12.797 90.830 1.00 0.00 C +HETATM 218 C1 ELPR 43 29.397 11.890 89.914 1.00 0.00 C +HETATM 219 H2 ELPR 43 27.195 11.406 91.384 1.00 0.00 H +HETATM 220 N1 ELPR 44 24.017 13.682 92.580 1.00 0.00 N +HETATM 221 H1 ELPR 44 24.447 13.854 93.491 1.00 0.00 H +HETATM 222 C2 ELPR 44 24.871 12.746 91.846 1.00 0.00 C +HETATM 223 C1 ELPR 44 26.300 13.277 91.743 1.00 0.00 C +HETATM 224 H2 ELPR 44 23.950 14.550 92.069 1.00 0.00 H +HETATM 225 N1 ELPR 45 20.408 13.568 93.856 1.00 0.00 N +HETATM 226 H1 ELPR 45 20.002 13.290 92.960 1.00 0.00 H +HETATM 227 C2 ELPR 45 21.738 14.121 93.596 1.00 0.00 C +HETATM 228 C1 ELPR 45 22.604 13.122 92.830 1.00 0.00 C +HETATM 229 H2 ELPR 45 20.490 12.759 94.455 1.00 0.00 H +HETATM 230 N1 ELPR 46 17.173 14.977 95.344 1.00 0.00 N +HETATM 231 H1 ELPR 46 17.613 15.347 96.188 1.00 0.00 H +HETATM 232 C2 ELPR 46 18.079 13.987 94.759 1.00 0.00 C +HETATM 233 C1 ELPR 46 19.458 14.593 94.501 1.00 0.00 C +HETATM 234 H2 ELPR 46 17.023 15.728 94.685 1.00 0.00 H +HETATM 235 N1 ELPR 47 13.620 14.838 96.768 1.00 0.00 N +HETATM 236 H1 ELPR 47 13.214 14.370 95.957 1.00 0.00 H +HETATM 237 C2 ELPR 47 14.896 15.430 96.357 1.00 0.00 C +HETATM 238 C1 ELPR 47 15.817 14.371 95.751 1.00 0.00 C +HETATM 239 H2 ELPR 47 13.782 14.163 97.501 1.00 0.00 H +HETATM 240 N1 ELPR 48 10.409 16.924 96.837 1.00 0.00 N +HETATM 241 H1 ELPR 48 10.213 16.758 97.826 1.00 0.00 H +HETATM 242 C2 ELPR 48 11.350 15.898 96.387 1.00 0.00 C +HETATM 243 C1 ELPR 48 12.609 15.892 97.254 1.00 0.00 C +HETATM 244 H2 ELPR 48 10.824 17.838 96.723 1.00 0.00 H +HETATM 245 N1 ELPR 49 6.826 17.871 95.870 1.00 0.00 N +HETATM 246 H1 ELPR 49 7.013 17.928 94.867 1.00 0.00 H +HETATM 247 C2 ELPR 49 8.108 17.951 96.573 1.00 0.00 C +HETATM 248 C1 ELPR 49 9.067 16.869 96.081 1.00 0.00 C +HETATM 249 H2 ELPR 49 6.379 16.990 96.081 1.00 0.00 H +HETATM 250 N1 ELPR 50 3.671 20.041 95.814 1.00 0.00 N +HETATM 251 H1 ELPR 50 3.557 20.067 96.830 1.00 0.00 H +HETATM 252 C2 ELPR 50 4.551 18.920 95.486 1.00 0.00 C +HETATM 253 C1 ELPR 50 5.880 19.030 96.235 1.00 0.00 C +HETATM 254 H2 ELPR 50 4.092 20.904 95.499 1.00 0.00 H +HETATM 255 N1 ELPR 51 0.037 20.918 94.982 1.00 0.00 N +HETATM 256 H1 ELPR 51 0.137 20.784 93.974 1.00 0.00 H +HETATM 257 C2 ELPR 51 1.376 21.080 95.553 1.00 0.00 C +HETATM 258 C1 ELPR 51 2.270 19.895 95.193 1.00 0.00 C +HETATM 259 H2 ELPR 51 -0.407 20.107 95.388 1.00 0.00 H +HETATM 260 N1 ELPR 52 -3.071 23.146 94.782 1.00 0.00 N +HETATM 261 H1 ELPR 52 -3.095 23.360 95.781 1.00 0.00 H +HETATM 262 C2 ELPR 52 -2.242 21.955 94.596 1.00 0.00 C +HETATM 263 C1 ELPR 52 -0.854 22.155 95.201 1.00 0.00 C +HETATM 264 H2 ELPR 52 -2.664 23.922 94.280 1.00 0.00 H +HETATM 265 N1 ELPR 53 -6.746 23.979 94.100 1.00 0.00 N +HETATM 266 H1 ELPR 53 -6.735 23.660 93.129 1.00 0.00 H +HETATM 267 C2 ELPR 53 -5.360 24.198 94.521 1.00 0.00 C +HETATM 268 C1 ELPR 53 -4.523 22.936 94.314 1.00 0.00 C +HETATM 269 H2 ELPR 53 -7.168 23.270 94.683 1.00 0.00 H +HETATM 270 N1 ELPR 54 -9.819 26.237 93.744 1.00 0.00 N +HETATM 271 H1 ELPR 54 -9.754 26.630 94.686 1.00 0.00 H +HETATM 272 C2 ELPR 54 -9.031 25.005 93.716 1.00 0.00 C +HETATM 273 C1 ELPR 54 -7.592 25.265 94.160 1.00 0.00 C +HETATM 274 H2 ELPR 54 -9.442 26.895 93.077 1.00 0.00 H +HETATM 275 N1 ELPR 55 -13.523 27.056 93.222 1.00 0.00 N +HETATM 276 H1 ELPR 55 -13.601 26.565 92.328 1.00 0.00 H +HETATM 277 C2 ELPR 55 -12.102 27.301 93.482 1.00 0.00 C +HETATM 278 C1 ELPR 55 -11.309 25.995 93.442 1.00 0.00 C +HETATM 279 H2 ELPR 55 -13.906 26.480 93.958 1.00 0.00 H +HETATM 280 N1 ELPR 56 -15.729 29.749 91.626 1.00 0.00 N +HETATM 281 H1 ELPR 56 -16.406 29.779 92.393 1.00 0.00 H +HETATM 282 C2 ELPR 56 -14.984 28.494 91.733 1.00 0.00 C +HETATM 283 C1 ELPR 56 -14.338 28.358 93.111 1.00 0.00 C +HETATM 284 H2 ELPR 56 -15.092 30.528 91.707 1.00 0.00 H +HETATM 285 N1 ELPR 57 -18.047 31.266 88.983 1.00 0.00 N +HETATM 286 H1 ELPR 57 -17.399 31.130 88.203 1.00 0.00 H +HETATM 287 C2 ELPR 57 -17.281 31.181 90.226 1.00 0.00 C +HETATM 288 C1 ELPR 57 -16.514 29.861 90.307 1.00 0.00 C +HETATM 289 H2 ELPR 57 -18.749 30.540 88.969 1.00 0.00 H +HETATM 290 N1 ELPR 58 -20.125 34.010 87.305 1.00 0.00 N +HETATM 291 H1 ELPR 58 -20.694 34.211 88.127 1.00 0.00 H +HETATM 292 C2 ELPR 58 -19.513 32.693 87.489 1.00 0.00 C +HETATM 293 C1 ELPR 58 -18.721 32.637 88.795 1.00 0.00 C +HETATM 294 H2 ELPR 58 -19.401 34.709 87.217 1.00 0.00 H +HETATM 295 N1 ELPR 59 -22.568 35.488 84.753 1.00 0.00 N +HETATM 296 H1 ELPR 59 -22.038 35.185 83.933 1.00 0.00 H +HETATM 297 C2 ELPR 59 -21.670 35.453 85.908 1.00 0.00 C +HETATM 298 C1 ELPR 59 -21.046 34.067 86.072 1.00 0.00 C +HETATM 299 H2 ELPR 59 -23.342 34.857 84.907 1.00 0.00 H +HETATM 300 N1 EPBP 60 -24.522 38.259 82.972 1.00 0.00 N +HETATM 301 H1 EPBP 60 -24.963 38.621 83.819 1.00 0.00 H +HETATM 302 C2 EPBP 60 -24.040 36.906 83.256 1.00 0.00 C +HETATM 303 C1 EPBP 60 -23.106 36.903 84.465 1.00 0.00 C +HETATM 304 N1 ELPR 61 -27.083 39.725 80.532 1.00 0.00 N +HETATM 305 H1 ELPR 61 -26.694 39.269 79.704 1.00 0.00 H +HETATM 306 C2 ELPR 61 -26.059 39.712 81.578 1.00 0.00 C +HETATM 307 C1 ELPR 61 -25.577 38.287 81.850 1.00 0.00 C +HETATM 308 H2 ELPR 61 -27.895 39.215 80.848 1.00 0.00 H +HETATM 309 N1 ELPR 62 -28.926 42.494 78.633 1.00 0.00 N +HETATM 310 H1 ELPR 62 -29.218 43.003 79.471 1.00 0.00 H +HETATM 311 C2 ELPR 62 -28.563 41.133 79.034 1.00 0.00 C +HETATM 312 C1 ELPR 62 -27.496 41.153 80.127 1.00 0.00 C +HETATM 313 H2 ELPR 62 -28.124 42.951 78.223 1.00 0.00 H +HETATM 314 N1 ELPR 63 -31.590 43.977 76.314 1.00 0.00 N +HETATM 315 H1 ELPR 63 -31.358 43.384 75.515 1.00 0.00 H +HETATM 316 C2 ELPR 63 -30.455 43.957 77.239 1.00 0.00 C +HETATM 317 C1 ELPR 63 -30.101 42.524 77.636 1.00 0.00 C +HETATM 318 H2 ELPR 63 -32.409 43.611 76.778 1.00 0.00 H +HETATM 319 N1 ELPR 64 -32.008 46.800 73.760 1.00 0.00 N +HETATM 320 H1 ELPR 64 -32.932 47.086 74.088 1.00 0.00 H +HETATM 321 C2 ELPR 64 -31.750 45.448 74.257 1.00 0.00 C +HETATM 322 C1 ELPR 64 -31.891 45.389 75.777 1.00 0.00 C +HETATM 323 H2 ELPR 64 -31.310 47.432 74.125 1.00 0.00 H +HETATM 324 N1 ELPR 65 -32.323 48.350 70.272 1.00 0.00 N +HETATM 325 H1 ELPR 65 -31.444 47.967 69.920 1.00 0.00 H +HETATM 326 C2 ELPR 65 -32.287 48.297 71.734 1.00 0.00 C +HETATM 327 C1 ELPR 65 -32.015 46.874 72.221 1.00 0.00 C +HETATM 328 H2 ELPR 65 -33.094 47.793 69.933 1.00 0.00 H +HETATM 329 N1 ELPR 66 -32.580 51.184 67.708 1.00 0.00 N +HETATM 330 H1 ELPR 66 -33.399 51.621 68.135 1.00 0.00 H +HETATM 331 C2 ELPR 66 -32.487 49.811 68.209 1.00 0.00 C +HETATM 332 C1 ELPR 66 -32.452 49.788 69.736 1.00 0.00 C +HETATM 333 H2 ELPR 66 -31.750 51.696 67.970 1.00 0.00 H +HETATM 334 N1 ELPR 67 -33.056 52.737 64.240 1.00 0.00 N +HETATM 335 H1 ELPR 67 -32.299 52.211 63.798 1.00 0.00 H +HETATM 336 C2 ELPR 67 -32.854 52.689 65.689 1.00 0.00 C +HETATM 337 C1 ELPR 67 -32.761 51.245 66.180 1.00 0.00 C +HETATM 338 H2 ELPR 67 -33.942 52.312 64.009 1.00 0.00 H +HETATM 339 N1 ELPR 68 -33.154 55.553 61.647 1.00 0.00 N +HETATM 340 H1 ELPR 68 -33.834 56.123 62.155 1.00 0.00 H +HETATM 341 C2 ELPR 68 -33.227 54.188 62.170 1.00 0.00 C +HETATM 342 C1 ELPR 68 -33.013 54.172 63.684 1.00 0.00 C +HETATM 343 H2 ELPR 68 -32.226 55.922 61.796 1.00 0.00 H +HETATM 344 N1 ELPR 69 -33.783 57.137 58.217 1.00 0.00 N +HETATM 345 H1 ELPR 69 -33.181 56.490 57.705 1.00 0.00 H +HETATM 346 C2 ELPR 69 -33.419 57.068 59.634 1.00 0.00 C +HETATM 347 C1 ELPR 69 -33.505 55.632 60.150 1.00 0.00 C +HETATM 348 H2 ELPR 69 -34.748 56.862 58.103 1.00 0.00 H +HETATM 349 N1 ELPR 70 -33.733 59.911 55.577 1.00 0.00 N +HETATM 350 H1 ELPR 70 -34.246 60.588 56.146 1.00 0.00 H +HETATM 351 C2 ELPR 70 -33.964 58.581 56.143 1.00 0.00 C +HETATM 352 C1 ELPR 70 -33.575 58.542 57.621 1.00 0.00 C +HETATM 353 H2 ELPR 70 -32.746 60.124 55.606 1.00 0.00 H +HETATM 354 N1 ELPR 71 -34.503 61.550 52.203 1.00 0.00 N +HETATM 355 H1 ELPR 71 -34.079 60.808 51.641 1.00 0.00 H +HETATM 356 C2 ELPR 71 -33.988 61.433 53.569 1.00 0.00 C +HETATM 357 C1 ELPR 71 -34.244 60.034 54.130 1.00 0.00 C +HETATM 358 H2 ELPR 71 -35.507 61.437 52.210 1.00 0.00 H +HETATM 359 N1 ELPR 72 -32.923 63.979 49.700 1.00 0.00 N +HETATM 360 H1 ELPR 72 -33.785 64.497 49.517 1.00 0.00 H +HETATM 361 C2 ELPR 72 -33.287 62.693 50.298 1.00 0.00 C +HETATM 362 C1 ELPR 72 -34.142 62.895 51.548 1.00 0.00 C +HETATM 363 H2 ELPR 72 -32.346 64.500 50.345 1.00 0.00 H +HETATM 364 N1 ELPR 73 -31.139 65.017 46.473 1.00 0.00 N +HETATM 365 H1 ELPR 73 -30.329 64.410 46.617 1.00 0.00 H +HETATM 366 C2 ELPR 73 -31.816 65.177 47.762 1.00 0.00 C +HETATM 367 C1 ELPR 73 -32.182 63.820 48.359 1.00 0.00 C +HETATM 368 H2 ELPR 73 -31.770 64.587 45.812 1.00 0.00 H +HETATM 369 N1 ELPR 74 -29.416 67.421 44.041 1.00 0.00 N +HETATM 370 H1 ELPR 74 -30.198 68.078 43.991 1.00 0.00 H +HETATM 371 C2 ELPR 74 -29.926 66.151 44.561 1.00 0.00 C +HETATM 372 C1 ELPR 74 -30.628 66.352 45.903 1.00 0.00 C +HETATM 373 H2 ELPR 74 -28.710 67.783 44.666 1.00 0.00 H +HETATM 374 N1 ELPR 75 -27.776 68.497 40.753 1.00 0.00 N +HETATM 375 H1 ELPR 75 -27.063 67.765 40.761 1.00 0.00 H +HETATM 376 C2 ELPR 75 -28.305 68.629 42.112 1.00 0.00 C +HETATM 377 C1 ELPR 75 -28.829 67.287 42.624 1.00 0.00 C +HETATM 378 H2 ELPR 75 -28.522 68.235 40.124 1.00 0.00 H +HETATM 379 N1 ELPR 76 -25.910 70.850 38.375 1.00 0.00 N +HETATM 380 H1 ELPR 76 -26.578 71.617 38.460 1.00 0.00 H +HETATM 381 C2 ELPR 76 -26.568 69.624 38.832 1.00 0.00 C +HETATM 382 C1 ELPR 76 -27.109 69.792 40.251 1.00 0.00 C +HETATM 383 H2 ELPR 76 -25.105 71.038 38.955 1.00 0.00 H +HETATM 384 N1 ELPR 77 -24.410 71.993 35.042 1.00 0.00 N +HETATM 385 H1 ELPR 77 -23.823 71.166 34.916 1.00 0.00 H +HETATM 386 C2 ELPR 77 -24.791 72.064 36.454 1.00 0.00 C +HETATM 387 C1 ELPR 77 -25.475 70.772 36.900 1.00 0.00 C +HETATM 388 H2 ELPR 77 -25.239 71.909 34.472 1.00 0.00 H +HETATM 389 N1 ELPR 78 -22.406 74.266 32.698 1.00 0.00 N +HETATM 390 H1 ELPR 78 -22.935 75.112 32.917 1.00 0.00 H +HETATM 391 C2 ELPR 78 -23.209 73.112 33.113 1.00 0.00 C +HETATM 392 C1 ELPR 78 -23.592 73.218 34.588 1.00 0.00 C +HETATM 393 H2 ELPR 78 -21.534 74.272 33.207 1.00 0.00 H +HETATM 394 N1 ELPR 79 -21.036 75.500 29.341 1.00 0.00 N +HETATM 395 H1 ELPR 79 -20.603 74.611 29.086 1.00 0.00 H +HETATM 396 C2 ELPR 79 -21.280 75.486 30.786 1.00 0.00 C +HETATM 397 C1 ELPR 79 -22.119 74.272 31.186 1.00 0.00 C +HETATM 398 H2 ELPR 79 -21.914 75.600 28.852 1.00 0.00 H +HETATM 399 N1 EPBP 80 -17.898 77.142 27.885 1.00 0.00 N +HETATM 400 H1 EPBP 80 -18.406 77.795 27.284 1.00 0.00 H +HETATM 401 C2 EPBP 80 -18.817 76.066 28.260 1.00 0.00 C +HETATM 402 C1 EPBP 80 -20.078 76.627 28.915 1.00 0.00 C +HETATM 403 N1 ELPR 81 -14.601 77.288 25.943 1.00 0.00 N +HETATM 404 H1 ELPR 81 -14.141 76.554 26.486 1.00 0.00 H +HETATM 405 C2 ELPR 81 -15.741 77.778 26.719 1.00 0.00 C +HETATM 406 C1 ELPR 81 -16.679 76.632 27.095 1.00 0.00 C +HETATM 407 H2 ELPR 81 -14.929 76.905 25.068 1.00 0.00 H +HETATM 408 N1 ELPR 82 -11.383 78.888 24.619 1.00 0.00 N +HETATM 409 H1 ELPR 82 -11.850 79.678 24.169 1.00 0.00 H +HETATM 410 C2 ELPR 82 -12.382 77.845 24.852 1.00 0.00 C +HETATM 411 C1 ELPR 82 -13.559 78.387 25.664 1.00 0.00 C +HETATM 412 H2 ELPR 82 -10.992 79.185 25.502 1.00 0.00 H +HETATM 413 N1 ELPR 83 -8.167 79.092 22.549 1.00 0.00 N +HETATM 414 H1 ELPR 83 -7.757 78.237 22.932 1.00 0.00 H +HETATM 415 C2 ELPR 83 -9.224 79.532 23.463 1.00 0.00 C +HETATM 416 C1 ELPR 83 -10.251 78.423 23.686 1.00 0.00 C +HETATM 417 H2 ELPR 83 -8.564 78.899 21.641 1.00 0.00 H +HETATM 418 N1 ELPR 84 -4.867 80.618 21.346 1.00 0.00 N +HETATM 419 H1 ELPR 84 -5.275 81.512 21.068 1.00 0.00 H +HETATM 420 C2 ELPR 84 -5.951 79.640 21.451 1.00 0.00 C +HETATM 421 C1 ELPR 84 -7.037 80.128 22.408 1.00 0.00 C +HETATM 422 H2 ELPR 84 -4.415 80.718 22.244 1.00 0.00 H +HETATM 423 N1 ELPR 85 -1.731 80.909 19.167 1.00 0.00 N +HETATM 424 H1 ELPR 85 -1.389 79.968 19.372 1.00 0.00 H +HETATM 425 C2 ELPR 85 -2.705 81.271 20.201 1.00 0.00 C +HETATM 426 C1 ELPR 85 -3.821 80.231 20.284 1.00 0.00 C +HETATM 427 H2 ELPR 85 -2.181 80.915 18.263 1.00 0.00 H +HETATM 428 N1 ELPR 86 1.647 82.335 18.063 1.00 0.00 N +HETATM 429 H1 ELPR 86 1.315 83.297 17.967 1.00 0.00 H +HETATM 430 C2 ELPR 86 0.481 81.451 18.057 1.00 0.00 C +HETATM 431 C1 ELPR 86 -0.515 81.854 19.144 1.00 0.00 C +HETATM 432 H2 ELPR 86 2.142 82.235 18.938 1.00 0.00 H +HETATM 433 N1 ELPR 87 4.707 82.739 15.797 1.00 0.00 N +HETATM 434 H1 ELPR 87 4.967 81.750 15.815 1.00 0.00 H +HETATM 435 C2 ELPR 87 3.814 82.994 16.930 1.00 0.00 C +HETATM 436 C1 ELPR 87 2.608 82.054 16.894 1.00 0.00 C +HETATM 437 H2 ELPR 87 4.224 82.945 14.934 1.00 0.00 H +HETATM 438 N1 ELPR 88 8.461 83.453 16.046 1.00 0.00 N +HETATM 439 H1 ELPR 88 8.486 84.099 15.253 1.00 0.00 H +HETATM 440 C2 ELPR 88 7.235 82.660 15.945 1.00 0.00 C +HETATM 441 C1 ELPR 88 6.005 83.563 15.869 1.00 0.00 C +HETATM 442 H2 ELPR 88 8.454 83.977 16.909 1.00 0.00 H +HETATM 443 N1 ELPR 89 12.197 82.616 15.994 1.00 0.00 N +HETATM 444 H1 ELPR 89 12.141 81.894 16.716 1.00 0.00 H +HETATM 445 C2 ELPR 89 10.995 83.443 16.087 1.00 0.00 C +HETATM 446 C1 ELPR 89 9.732 82.588 15.979 1.00 0.00 C +HETATM 447 H2 ELPR 89 12.238 82.181 15.084 1.00 0.00 H +HETATM 448 N1 ELPR 90 15.945 83.292 16.400 1.00 0.00 N +HETATM 449 H1 ELPR 90 15.967 84.085 15.755 1.00 0.00 H +HETATM 450 C2 ELPR 90 14.726 82.527 16.135 1.00 0.00 C +HETATM 451 C1 ELPR 90 13.489 83.418 16.240 1.00 0.00 C +HETATM 452 H2 ELPR 90 15.931 83.631 17.351 1.00 0.00 H +HETATM 453 N1 ELPR 91 19.688 82.508 16.197 1.00 0.00 N +HETATM 454 H1 ELPR 91 19.633 81.654 16.757 1.00 0.00 H +HETATM 455 C2 ELPR 91 18.478 83.292 16.451 1.00 0.00 C +HETATM 456 C1 ELPR 91 17.223 82.466 16.166 1.00 0.00 C +HETATM 457 H2 ELPR 91 19.735 82.267 15.217 1.00 0.00 H +HETATM 458 N1 ELPR 92 23.430 83.115 16.750 1.00 0.00 N +HETATM 459 H1 ELPR 92 23.446 84.022 16.279 1.00 0.00 H +HETATM 460 C2 ELPR 92 22.216 82.411 16.329 1.00 0.00 C +HETATM 461 C1 ELPR 92 20.972 83.254 16.606 1.00 0.00 C +HETATM 462 H2 ELPR 92 23.411 83.254 17.750 1.00 0.00 H +HETATM 463 N1 ELPR 93 27.178 82.416 16.409 1.00 0.00 N +HETATM 464 H1 ELPR 93 27.130 81.466 16.784 1.00 0.00 H +HETATM 465 C2 ELPR 93 25.961 83.122 16.811 1.00 0.00 C +HETATM 466 C1 ELPR 93 24.715 82.363 16.359 1.00 0.00 C +HETATM 467 H2 ELPR 93 27.229 82.379 15.401 1.00 0.00 H +HETATM 468 N1 ELPR 94 30.913 82.926 17.090 1.00 0.00 N +HETATM 469 H1 ELPR 94 30.924 83.909 16.813 1.00 0.00 H +HETATM 470 C2 ELPR 94 29.707 82.313 16.530 1.00 0.00 C +HETATM 471 C1 ELPR 94 28.455 83.073 16.966 1.00 0.00 C +HETATM 472 H2 ELPR 94 30.889 82.859 18.098 1.00 0.00 H +HETATM 473 N1 ELPR 95 34.670 82.335 16.632 1.00 0.00 N +HETATM 474 H1 ELPR 95 34.628 81.330 16.806 1.00 0.00 H +HETATM 475 C2 ELPR 95 33.445 82.939 17.164 1.00 0.00 C +HETATM 476 C1 ELPR 95 32.206 82.277 16.561 1.00 0.00 C +HETATM 477 H2 ELPR 95 34.726 82.504 15.638 1.00 0.00 H +HETATM 478 N1 ELPR 96 37.898 82.286 18.693 1.00 0.00 N +HETATM 479 H1 ELPR 96 38.458 82.786 18.000 1.00 0.00 H +HETATM 480 C2 ELPR 96 36.710 81.759 18.020 1.00 0.00 C +HETATM 481 C1 ELPR 96 35.939 82.876 17.318 1.00 0.00 C +HETATM 482 H2 ELPR 96 37.616 82.925 19.423 1.00 0.00 H +HETATM 483 N1 ELPR 97 40.858 80.694 20.528 1.00 0.00 N +HETATM 484 H1 ELPR 97 40.285 80.117 21.145 1.00 0.00 H +HETATM 485 C2 ELPR 97 40.010 81.758 19.988 1.00 0.00 C +HETATM 486 C1 ELPR 97 38.780 81.176 19.293 1.00 0.00 C +HETATM 487 H2 ELPR 97 41.213 80.128 19.770 1.00 0.00 H +HETATM 488 N1 ELPR 98 43.997 80.632 22.722 1.00 0.00 N +HETATM 489 H1 ELPR 98 44.523 81.297 22.150 1.00 0.00 H +HETATM 490 C2 ELPR 98 42.900 80.106 21.908 1.00 0.00 C +HETATM 491 C1 ELPR 98 42.035 81.240 21.359 1.00 0.00 C +HETATM 492 H2 ELPR 98 43.621 81.106 23.531 1.00 0.00 H +HETATM 493 N1 ELPR 99 47.048 79.069 24.427 1.00 0.00 N +HETATM 494 H1 ELPR 99 46.522 78.339 24.910 1.00 0.00 H +HETATM 495 C2 ELPR 99 46.108 80.115 24.024 1.00 0.00 C +HETATM 496 C1 ELPR 99 44.975 79.534 23.177 1.00 0.00 C +HETATM 497 H2 ELPR 99 47.491 78.679 23.607 1.00 0.00 H +HETATM 498 N1 EPBP 100 50.094 78.963 26.746 1.00 0.00 N +HETATM 499 H1 EPBP 100 50.562 79.766 26.321 1.00 0.00 H +HETATM 500 C2 EPBP 100 49.093 78.471 25.800 1.00 0.00 C +HETATM 501 C1 EPBP 100 48.127 79.585 25.398 1.00 0.00 C +HETATM 502 N1 ELPR 101 53.239 77.460 28.333 1.00 0.00 N +HETATM 503 H1 ELPR 101 52.779 76.607 28.661 1.00 0.00 H +HETATM 504 C2 ELPR 101 52.201 78.456 28.057 1.00 0.00 C +HETATM 505 C1 ELPR 101 51.172 77.912 27.067 1.00 0.00 C +HETATM 506 H2 ELPR 101 53.752 77.263 27.485 1.00 0.00 H +HETATM 507 N1 ELPR 102 56.193 77.282 30.763 1.00 0.00 N +HETATM 508 H1 ELPR 102 56.583 78.188 30.500 1.00 0.00 H +HETATM 509 C2 ELPR 102 55.286 76.854 29.696 1.00 0.00 C +HETATM 510 C1 ELPR 102 54.217 77.914 29.432 1.00 0.00 C +HETATM 511 H2 ELPR 102 55.678 77.374 31.627 1.00 0.00 H +HETATM 512 N1 ELPR 103 59.426 75.864 32.249 1.00 0.00 N +HETATM 513 H1 ELPR 103 59.053 74.927 32.407 1.00 0.00 H +HETATM 514 C2 ELPR 103 58.296 76.781 32.084 1.00 0.00 C +HETATM 515 C1 ELPR 103 57.368 76.307 30.965 1.00 0.00 C +HETATM 516 H2 ELPR 103 59.987 75.866 31.409 1.00 0.00 H +HETATM 517 N1 ELPR 104 61.157 75.456 35.640 1.00 0.00 N +HETATM 518 H1 ELPR 104 62.086 75.717 35.303 1.00 0.00 H +HETATM 519 C2 ELPR 104 60.340 75.092 34.481 1.00 0.00 C +HETATM 520 C1 ELPR 104 60.309 76.226 33.457 1.00 0.00 C +HETATM 521 H2 ELPR 104 60.737 76.242 36.115 1.00 0.00 H +HETATM 522 N1 ELPR 105 62.374 73.577 38.747 1.00 0.00 N +HETATM 523 H1 ELPR 105 61.449 73.232 39.015 1.00 0.00 H +HETATM 524 C2 ELPR 105 62.187 74.701 37.827 1.00 0.00 C +HETATM 525 C1 ELPR 105 61.332 74.289 36.630 1.00 0.00 C +HETATM 526 H2 ELPR 105 62.888 72.842 38.283 1.00 0.00 H +HETATM 527 N1 ELPR 106 63.962 73.195 42.212 1.00 0.00 N +HETATM 528 H1 ELPR 106 64.845 73.641 41.959 1.00 0.00 H +HETATM 529 C2 ELPR 106 63.288 72.792 40.976 1.00 0.00 C +HETATM 530 C1 ELPR 106 63.110 73.985 40.038 1.00 0.00 C +HETATM 531 H2 ELPR 106 63.383 73.853 42.713 1.00 0.00 H +HETATM 532 N1 ELPR 107 65.324 71.306 45.251 1.00 0.00 N +HETATM 533 H1 ELPR 107 64.463 70.783 45.429 1.00 0.00 H +HETATM 534 C2 ELPR 107 64.991 72.453 44.403 1.00 0.00 C +HETATM 535 C1 ELPR 107 64.289 71.998 43.124 1.00 0.00 C +HETATM 536 H2 ELPR 107 65.986 70.713 44.772 1.00 0.00 H +HETATM 537 N1 ELPR 108 66.764 70.920 48.779 1.00 0.00 N +HETATM 538 H1 ELPR 108 67.565 71.534 48.620 1.00 0.00 H +HETATM 539 C2 ELPR 108 66.243 70.510 47.474 1.00 0.00 C +HETATM 540 C1 ELPR 108 65.903 71.726 46.614 1.00 0.00 C +HETATM 541 H2 ELPR 108 66.049 71.422 49.285 1.00 0.00 H +HETATM 542 N1 ELPR 109 68.276 69.051 51.760 1.00 0.00 N +HETATM 543 H1 ELPR 109 67.516 68.373 51.839 1.00 0.00 H +HETATM 544 C2 ELPR 109 67.787 70.188 50.978 1.00 0.00 C +HETATM 545 C1 ELPR 109 67.250 69.727 49.623 1.00 0.00 C +HETATM 546 H2 ELPR 109 69.059 68.626 51.285 1.00 0.00 H +HETATM 547 N1 ELPR 110 69.567 68.629 55.341 1.00 0.00 N +HETATM 548 H1 ELPR 110 70.251 69.385 55.282 1.00 0.00 H +HETATM 549 C2 ELPR 110 69.200 68.245 53.977 1.00 0.00 C +HETATM 550 C1 ELPR 110 68.695 69.452 53.186 1.00 0.00 C +HETATM 551 H2 ELPR 110 68.746 68.954 55.832 1.00 0.00 H +HETATM 552 N1 ELPR 111 71.224 66.811 58.276 1.00 0.00 N +HETATM 553 H1 ELPR 111 70.594 66.007 58.255 1.00 0.00 H +HETATM 554 C2 ELPR 111 70.584 67.907 57.546 1.00 0.00 C +HETATM 555 C1 ELPR 111 70.212 67.473 56.128 1.00 0.00 C +HETATM 556 H2 ELPR 111 72.095 66.569 57.826 1.00 0.00 H +HETATM 557 N1 ELPR 112 70.970 66.566 62.089 1.00 0.00 N +HETATM 558 H1 ELPR 112 71.978 66.575 62.250 1.00 0.00 H +HETATM 559 C2 ELPR 112 70.739 66.209 60.689 1.00 0.00 C +HETATM 560 C1 ELPR 112 71.486 67.158 59.753 1.00 0.00 C +HETATM 561 H2 ELPR 112 70.591 67.485 62.270 1.00 0.00 H +HETATM 562 N1 ELPR 113 70.043 64.964 65.444 1.00 0.00 N +HETATM 563 H1 ELPR 113 69.049 64.863 65.225 1.00 0.00 H +HETATM 564 C2 ELPR 113 70.609 65.951 64.522 1.00 0.00 C +HETATM 565 C1 ELPR 113 70.351 65.551 63.070 1.00 0.00 C +HETATM 566 H2 ELPR 113 70.509 64.077 65.317 1.00 0.00 H +HETATM 567 N1 ELPR 114 69.643 64.787 69.247 1.00 0.00 N +HETATM 568 H1 ELPR 114 70.621 64.997 69.455 1.00 0.00 H +HETATM 569 C2 ELPR 114 69.558 64.351 67.854 1.00 0.00 C +HETATM 570 C1 ELPR 114 70.157 65.399 66.916 1.00 0.00 C +HETATM 571 H2 ELPR 114 69.085 65.619 69.375 1.00 0.00 H +HETATM 572 N1 ELPR 115 68.867 63.134 72.615 1.00 0.00 N +HETATM 573 H1 ELPR 115 67.926 62.834 72.357 1.00 0.00 H +HETATM 574 C2 ELPR 115 69.280 64.184 71.681 1.00 0.00 C +HETATM 575 C1 ELPR 115 69.181 63.700 70.235 1.00 0.00 C +HETATM 576 H2 ELPR 115 69.502 62.351 72.544 1.00 0.00 H +HETATM 577 N1 ELPR 116 68.310 62.992 76.400 1.00 0.00 N +HETATM 578 H1 ELPR 116 69.218 63.395 76.643 1.00 0.00 H +HETATM 579 C2 ELPR 116 68.385 62.507 75.022 1.00 0.00 C +HETATM 580 C1 ELPR 116 68.817 63.625 74.074 1.00 0.00 C +HETATM 581 H2 ELPR 116 67.595 63.702 76.470 1.00 0.00 H +HETATM 582 N1 ELPR 117 67.695 61.319 79.790 1.00 0.00 N +HETATM 583 H1 ELPR 117 66.843 60.834 79.501 1.00 0.00 H +HETATM 584 C2 ELPR 117 67.944 62.403 78.837 1.00 0.00 C +HETATM 585 C1 ELPR 117 68.017 61.864 77.409 1.00 0.00 C +HETATM 586 H2 ELPR 117 68.472 60.674 79.778 1.00 0.00 H +HETATM 587 N1 ELPR 118 66.976 61.182 83.549 1.00 0.00 N +HETATM 588 H1 ELPR 118 67.775 61.761 83.818 1.00 0.00 H +HETATM 589 C2 ELPR 118 67.217 60.682 82.195 1.00 0.00 C +HETATM 590 C1 ELPR 118 67.474 61.834 81.226 1.00 0.00 C +HETATM 591 H2 ELPR 118 66.135 61.741 83.559 1.00 0.00 H +HETATM 592 N1 ELPR 119 66.519 59.522 86.971 1.00 0.00 N +HETATM 593 H1 ELPR 119 65.793 58.871 86.662 1.00 0.00 H +HETATM 594 C2 ELPR 119 66.605 60.604 85.988 1.00 0.00 C +HETATM 595 C1 ELPR 119 66.855 60.048 84.586 1.00 0.00 C +HETATM 596 H2 ELPR 119 67.405 59.040 87.020 1.00 0.00 H +HETATM 597 N1 EPBP 120 64.433 59.912 90.158 1.00 0.00 N +HETATM 598 H1 EPBP 120 65.211 59.734 90.798 1.00 0.00 H +HETATM 599 C2 EPBP 120 64.812 59.403 88.839 1.00 0.00 C +HETATM 600 C1 EPBP 120 66.129 60.023 88.372 1.00 0.00 C +HETATM 601 N1 ELPR 121 61.655 59.061 92.652 1.00 0.00 N +HETATM 602 H1 ELPR 121 60.894 59.137 91.971 1.00 0.00 H +HETATM 603 C2 ELPR 121 62.820 59.757 92.106 1.00 0.00 C +HETATM 604 C1 ELPR 121 63.190 59.206 90.729 1.00 0.00 C +HETATM 605 H2 ELPR 121 61.881 58.088 92.799 1.00 0.00 H +HETATM 606 N1 ELPR 122 59.466 59.545 95.757 1.00 0.00 N +HETATM 607 H1 ELPR 122 60.246 59.576 96.416 1.00 0.00 H +HETATM 608 C2 ELPR 122 59.947 58.931 94.517 1.00 0.00 C +HETATM 609 C1 ELPR 122 61.161 59.680 93.973 1.00 0.00 C +HETATM 610 H2 ELPR 122 59.147 60.484 95.567 1.00 0.00 H +HETATM 611 N1 ELPR 123 56.795 58.615 98.339 1.00 0.00 N +HETATM 612 H1 ELPR 123 56.048 58.482 97.654 1.00 0.00 H +HETATM 613 C2 ELPR 123 57.852 59.404 97.706 1.00 0.00 C +HETATM 614 C1 ELPR 123 58.331 58.738 96.414 1.00 0.00 C +HETATM 615 H2 ELPR 123 57.164 57.716 98.616 1.00 0.00 H +HETATM 616 N1 ELPR 124 54.493 59.165 101.349 1.00 0.00 N +HETATM 617 H1 ELPR 124 55.244 59.401 102.000 1.00 0.00 H +HETATM 618 C2 ELPR 124 55.086 58.473 100.204 1.00 0.00 C +HETATM 619 C1 ELPR 124 56.184 59.321 99.565 1.00 0.00 C +HETATM 620 H2 ELPR 124 54.039 60.011 101.035 1.00 0.00 H +HETATM 621 N1 ELPR 125 51.939 58.186 104.031 1.00 0.00 N +HETATM 622 H1 ELPR 125 51.236 57.852 103.370 1.00 0.00 H +HETATM 623 C2 ELPR 125 52.878 59.038 103.298 1.00 0.00 C +HETATM 624 C1 ELPR 125 53.480 58.288 102.109 1.00 0.00 C +HETATM 625 H2 ELPR 125 52.434 57.398 104.425 1.00 0.00 H +HETATM 626 N1 ELPR 126 49.515 58.768 106.939 1.00 0.00 N +HETATM 627 H1 ELPR 126 50.209 59.203 107.552 1.00 0.00 H +HETATM 628 C2 ELPR 126 50.233 58.031 105.897 1.00 0.00 C +HETATM 629 C1 ELPR 126 51.204 58.945 105.151 1.00 0.00 C +HETATM 630 H2 ELPR 126 48.944 59.484 106.513 1.00 0.00 H +HETATM 631 C51 ELPR 127 46.258 58.516 110.685 1.00 0.00 C +HETATM 632 N1 ELPR 127 47.082 57.774 109.724 1.00 0.00 N +HETATM 633 H1 ELPR 127 46.453 57.248 109.115 1.00 0.00 H +HETATM 634 C2 ELPR 127 47.898 58.654 108.885 1.00 0.00 C +HETATM 635 C1 ELPR 127 48.631 57.855 107.808 1.00 0.00 C +HETATM 636 H2 ELPR 127 47.683 57.132 110.221 1.00 0.00 H +TER +HETATM 637 N1 EBPB 128 53.652 24.596 25.315 1.00 0.00 N +HETATM 638 H1 EBPB 128 54.096 24.979 26.151 1.00 0.00 H +HETATM 639 C2 EBPB 128 54.675 23.886 24.545 1.00 0.00 C +HETATM 640 C1 EBPB 128 55.857 24.803 24.231 1.00 0.00 C +HETATM 641 H2 EBPB 128 53.274 25.349 24.759 1.00 0.00 H +HETATM 642 N1 ELPR 129 50.393 23.549 27.033 1.00 0.00 N +HETATM 643 H1 ELPR 129 50.006 23.074 26.215 1.00 0.00 H +HETATM 644 C2 ELPR 129 51.460 24.441 26.574 1.00 0.00 C +HETATM 645 C1 ELPR 129 52.510 23.671 25.775 1.00 0.00 C +HETATM 646 H2 ELPR 129 50.776 22.866 27.670 1.00 0.00 H +HETATM 647 N1 ELPR 130 47.044 24.080 28.812 1.00 0.00 N +HETATM 648 H1 ELPR 130 47.431 24.647 29.569 1.00 0.00 H +HETATM 649 C2 ELPR 130 48.148 23.349 28.187 1.00 0.00 C +HETATM 650 C1 ELPR 130 49.243 24.307 27.721 1.00 0.00 C +HETATM 651 H2 ELPR 130 46.608 24.682 28.128 1.00 0.00 H +HETATM 652 N1 EPBP 131 43.862 23.040 30.672 1.00 0.00 N +HETATM 653 H1 EPBP 131 43.541 22.392 29.949 1.00 0.00 H +HETATM 654 C2 EPBP 131 44.848 23.938 30.067 1.00 0.00 C +HETATM 655 C1 EPBP 131 45.985 23.144 29.423 1.00 0.00 C +HETATM 656 N1 ELPR 132 40.438 23.549 32.309 1.00 0.00 N +HETATM 657 H1 ELPR 132 40.751 24.276 32.954 1.00 0.00 H +HETATM 658 C2 ELPR 132 41.620 22.830 31.831 1.00 0.00 C +HETATM 659 C1 ELPR 132 42.629 23.792 31.206 1.00 0.00 C +HETATM 660 H2 ELPR 132 39.962 23.975 31.527 1.00 0.00 H +HETATM 661 N1 ELPR 133 37.328 22.550 34.308 1.00 0.00 N +HETATM 662 H1 ELPR 133 37.086 21.756 33.712 1.00 0.00 H +HETATM 663 C2 ELPR 133 38.237 23.417 33.557 1.00 0.00 C +HETATM 664 C1 ELPR 133 39.459 22.637 33.072 1.00 0.00 C +HETATM 665 H2 ELPR 133 37.790 22.217 35.142 1.00 0.00 H +HETATM 666 N1 EPBP 134 33.834 23.003 35.810 1.00 0.00 N +HETATM 667 H1 EPBP 134 34.062 23.860 36.317 1.00 0.00 H +HETATM 668 C2 EPBP 134 35.090 22.329 35.474 1.00 0.00 C +HETATM 669 C1 EPBP 134 36.017 23.259 34.694 1.00 0.00 C +HETATM 670 C51 ELPR 135 29.472 22.679 38.172 1.00 0.00 C +HETATM 671 N1 ELPR 135 30.788 22.073 37.938 1.00 0.00 N +HETATM 672 H1 ELPR 135 30.637 21.166 37.493 1.00 0.00 H +HETATM 673 C2 ELPR 135 31.628 22.880 37.050 1.00 0.00 C +HETATM 674 C1 ELPR 135 32.930 22.149 36.718 1.00 0.00 C +HETATM 675 H2 ELPR 135 31.261 21.941 38.820 1.00 0.00 H +TER +HETATM 676 N1 EBPB 136 37.501 14.395 85.184 1.00 0.00 N +HETATM 677 H1 EBPB 136 37.049 14.899 85.949 1.00 0.00 H +HETATM 678 C2 EBPB 136 37.320 12.961 85.417 1.00 0.00 C +HETATM 679 C1 EBPB 136 37.848 12.562 86.795 1.00 0.00 C +HETATM 680 H2 EBPB 136 38.487 14.613 85.172 1.00 0.00 H +HETATM 681 N1 ELPR 137 36.418 16.810 82.416 1.00 0.00 N +HETATM 682 H1 ELPR 137 36.782 16.241 81.649 1.00 0.00 H +HETATM 683 C2 ELPR 137 37.061 16.365 83.653 1.00 0.00 C +HETATM 684 C1 ELPR 137 36.855 14.866 83.868 1.00 0.00 C +HETATM 685 H2 ELPR 137 35.419 16.678 82.489 1.00 0.00 H +HETATM 686 N1 ELPR 138 36.354 20.109 80.473 1.00 0.00 N +HETATM 687 H1 ELPR 138 36.093 20.684 81.276 1.00 0.00 H +HETATM 688 C2 ELPR 138 36.035 18.716 80.792 1.00 0.00 C +HETATM 689 C1 ELPR 138 36.720 18.284 82.088 1.00 0.00 C +HETATM 690 H2 ELPR 138 37.345 20.198 80.301 1.00 0.00 H +HETATM 691 N1 EPBP 139 35.155 22.579 77.803 1.00 0.00 N +HETATM 692 H1 EPBP 139 35.321 21.950 77.015 1.00 0.00 H +HETATM 693 C2 EPBP 139 35.926 22.084 78.946 1.00 0.00 C +HETATM 694 C1 EPBP 139 35.571 20.629 79.253 1.00 0.00 C +HETATM 695 N1 ELPR 140 35.196 25.815 75.754 1.00 0.00 N +HETATM 696 H1 ELPR 140 35.139 26.437 76.562 1.00 0.00 H +HETATM 697 C2 ELPR 140 34.762 24.482 76.178 1.00 0.00 C +HETATM 698 C1 ELPR 140 35.583 23.994 77.370 1.00 0.00 C +HETATM 699 H2 ELPR 140 36.151 25.771 75.429 1.00 0.00 H +HETATM 700 N1 ELPR 141 33.907 28.358 73.197 1.00 0.00 N +HETATM 701 H1 ELPR 141 33.868 27.696 72.420 1.00 0.00 H +HETATM 702 C2 ELPR 141 34.781 27.793 74.227 1.00 0.00 C +HETATM 703 C1 ELPR 141 34.302 26.403 74.647 1.00 0.00 C +HETATM 704 H2 ELPR 141 32.980 28.490 73.576 1.00 0.00 H +HETATM 705 N1 EPBP 142 34.025 31.513 71.030 1.00 0.00 N +HETATM 706 H1 EPBP 142 34.173 32.156 71.810 1.00 0.00 H +HETATM 707 C2 EPBP 142 33.501 30.258 71.572 1.00 0.00 C +HETATM 708 C1 EPBP 142 34.433 29.695 72.644 1.00 0.00 C +HETATM 709 C51 ELPR 143 33.240 35.329 67.942 1.00 0.00 C +HETATM 710 N1 ELPR 143 32.674 34.142 68.594 1.00 0.00 N +HETATM 711 H1 ELPR 143 32.431 33.473 67.861 1.00 0.00 H +HETATM 712 C2 ELPR 143 33.623 33.493 69.502 1.00 0.00 C +HETATM 713 C1 ELPR 143 33.047 32.187 70.050 1.00 0.00 C +HETATM 714 H2 ELPR 143 31.842 34.402 69.104 1.00 0.00 H +TER +HETATM 715 N1 EBPB 144 -21.150 40.042 83.309 1.00 0.00 N +HETATM 716 H1 EBPB 144 -20.797 39.745 82.398 1.00 0.00 H +HETATM 717 C2 EBPB 144 -22.260 39.161 83.672 1.00 0.00 C +HETATM 718 C1 EBPB 144 -23.334 39.159 82.585 1.00 0.00 C +HETATM 719 H2 EBPB 144 -21.480 40.995 83.250 1.00 0.00 H +HETATM 720 N1 ELPR 145 -17.722 40.793 84.843 1.00 0.00 N +HETATM 721 H1 ELPR 145 -18.080 40.983 85.781 1.00 0.00 H +HETATM 722 C2 ELPR 145 -18.840 40.895 83.904 1.00 0.00 C +HETATM 723 C1 ELPR 145 -19.982 39.965 84.310 1.00 0.00 C +HETATM 724 H2 ELPR 145 -17.339 39.859 84.812 1.00 0.00 H +HETATM 725 N1 ELPR 146 -14.418 42.679 85.284 1.00 0.00 N +HETATM 726 H1 ELPR 146 -14.122 42.574 84.312 1.00 0.00 H +HETATM 727 C2 ELPR 146 -15.458 41.683 85.549 1.00 0.00 C +HETATM 728 C1 ELPR 146 -16.608 41.815 84.552 1.00 0.00 C +HETATM 729 H2 ELPR 146 -14.796 43.605 85.423 1.00 0.00 H +HETATM 730 N1 EPBP 147 -10.923 43.338 86.704 1.00 0.00 N +HETATM 731 H1 EPBP 147 -11.219 43.334 87.682 1.00 0.00 H +HETATM 732 C2 EPBP 147 -12.112 43.544 85.873 1.00 0.00 C +HETATM 733 C1 EPBP 147 -13.177 42.490 86.175 1.00 0.00 C +HETATM 734 N1 ELPR 148 -7.686 45.305 87.269 1.00 0.00 N +HETATM 735 H1 ELPR 148 -7.458 45.395 86.278 1.00 0.00 H +HETATM 736 C2 ELPR 148 -8.656 44.217 87.413 1.00 0.00 C +HETATM 737 C1 ELPR 148 -9.883 44.461 86.535 1.00 0.00 C +HETATM 738 H2 ELPR 148 -8.094 46.166 87.602 1.00 0.00 H +HETATM 739 N1 ELPR 149 -4.128 45.899 88.554 1.00 0.00 N +HETATM 740 H1 ELPR 149 -4.348 45.700 89.532 1.00 0.00 H +HETATM 741 C2 ELPR 149 -5.384 46.182 87.857 1.00 0.00 C +HETATM 742 C1 ELPR 149 -6.374 45.030 88.026 1.00 0.00 C +HETATM 743 H2 ELPR 149 -3.684 45.092 88.138 1.00 0.00 H +HETATM 744 N1 EPBP 150 -0.950 47.916 89.262 1.00 0.00 N +HETATM 745 H1 EPBP 150 -0.802 48.198 88.291 1.00 0.00 H +HETATM 746 C2 EPBP 150 -1.856 46.765 89.265 1.00 0.00 C +HETATM 747 C1 EPBP 150 -3.155 47.092 88.529 1.00 0.00 C +HETATM 748 C51 ELPR 151 3.534 49.650 90.527 1.00 0.00 C +HETATM 749 N1 ELPR 151 2.663 48.474 90.401 1.00 0.00 N +HETATM 750 H1 ELPR 151 2.527 48.089 91.337 1.00 0.00 H +HETATM 751 C2 ELPR 151 1.347 48.806 89.850 1.00 0.00 C +HETATM 752 C1 ELPR 151 0.426 47.585 89.867 1.00 0.00 C +HETATM 753 H2 ELPR 151 3.111 47.785 89.814 1.00 0.00 H +TER +HETATM 754 N1 EBPB 152 -16.229 77.633 31.297 1.00 0.00 N +HETATM 755 H1 EBPB 152 -15.685 78.452 31.017 1.00 0.00 H +HETATM 756 C2 EBPB 152 -16.653 76.935 30.082 1.00 0.00 C +HETATM 757 C1 EBPB 152 -17.419 77.875 29.152 1.00 0.00 C +HETATM 758 H2 EBPB 152 -17.042 77.930 31.817 1.00 0.00 H +HETATM 759 N1 ELPR 153 -14.030 76.694 34.288 1.00 0.00 N +HETATM 760 H1 ELPR 153 -14.518 75.820 34.491 1.00 0.00 H +HETATM 761 C2 ELPR 153 -14.906 77.518 33.454 1.00 0.00 C +HETATM 762 C1 ELPR 153 -15.332 76.763 32.196 1.00 0.00 C +HETATM 763 H2 ELPR 153 -13.176 76.495 33.786 1.00 0.00 H +HETATM 764 N1 ELPR 154 -12.486 77.109 37.768 1.00 0.00 N +HETATM 765 H1 ELPR 154 -12.093 78.034 37.585 1.00 0.00 H +HETATM 766 C2 ELPR 154 -12.777 76.479 36.479 1.00 0.00 C +HETATM 767 C1 ELPR 154 -13.692 77.363 35.633 1.00 0.00 C +HETATM 768 H2 ELPR 154 -13.340 77.204 38.297 1.00 0.00 H +HETATM 769 N1 EPBP 155 -10.169 76.260 40.696 1.00 0.00 N +HETATM 770 H1 EPBP 155 -10.498 75.298 40.798 1.00 0.00 H +HETATM 771 C2 EPBP 155 -11.173 77.002 39.931 1.00 0.00 C +HETATM 772 C1 EPBP 155 -11.454 76.319 38.593 1.00 0.00 C +HETATM 773 N1 ELPR 156 -8.736 76.573 44.234 1.00 0.00 N +HETATM 774 H1 ELPR 156 -8.511 77.566 44.155 1.00 0.00 H +HETATM 775 C2 ELPR 156 -8.907 76.039 42.881 1.00 0.00 C +HETATM 776 C1 ELPR 156 -9.959 76.833 42.110 1.00 0.00 C +HETATM 777 H2 ELPR 156 -9.596 76.462 44.751 1.00 0.00 H +HETATM 778 N1 ELPR 157 -6.318 75.839 47.111 1.00 0.00 N +HETATM 779 H1 ELPR 157 -6.473 74.829 47.108 1.00 0.00 H +HETATM 780 C2 ELPR 157 -7.434 76.470 46.404 1.00 0.00 C +HETATM 781 C1 ELPR 157 -7.585 75.892 44.997 1.00 0.00 C +HETATM 782 H2 ELPR 157 -5.453 76.048 46.633 1.00 0.00 H +HETATM 783 N1 EPBP 158 -4.976 76.025 50.694 1.00 0.00 N +HETATM 784 H1 EPBP 158 -4.928 77.045 50.721 1.00 0.00 H +HETATM 785 C2 EPBP 158 -5.045 75.614 49.290 1.00 0.00 C +HETATM 786 C1 EPBP 158 -6.217 76.290 48.580 1.00 0.00 C +HETATM 787 C51 ELPR 159 -2.465 75.718 54.973 1.00 0.00 C +HETATM 788 N1 ELPR 159 -2.479 75.426 53.535 1.00 0.00 N +HETATM 789 H1 ELPR 159 -2.455 74.411 53.425 1.00 0.00 H +HETATM 790 C2 ELPR 159 -3.685 75.925 52.871 1.00 0.00 C +HETATM 791 C1 ELPR 159 -3.727 75.479 51.409 1.00 0.00 C +HETATM 792 H2 ELPR 159 -1.662 75.831 53.100 1.00 0.00 H +TER +HETATM 793 N1 EBPB 160 48.001 78.663 29.939 1.00 0.00 N +HETATM 794 H1 EBPB 160 48.691 79.112 30.544 1.00 0.00 H +HETATM 795 C2 EBPB 160 48.684 78.230 28.719 1.00 0.00 C +HETATM 796 C1 EBPB 160 49.399 79.402 28.048 1.00 0.00 C +HETATM 797 H2 EBPB 160 47.276 79.326 29.703 1.00 0.00 H +HETATM 798 N1 ELPR 161 46.129 76.845 32.742 1.00 0.00 N +HETATM 799 H1 ELPR 161 45.514 76.319 32.117 1.00 0.00 H +HETATM 800 C2 ELPR 161 46.682 77.971 31.988 1.00 0.00 C +HETATM 801 C1 ELPR 161 47.388 77.488 30.722 1.00 0.00 C +HETATM 802 H2 ELPR 161 46.880 76.249 33.058 1.00 0.00 H +HETATM 803 N1 ELPR 162 43.903 76.541 35.843 1.00 0.00 N +HETATM 804 H1 ELPR 162 44.472 77.158 36.426 1.00 0.00 H +HETATM 805 C2 ELPR 162 44.725 76.101 34.715 1.00 0.00 C +HETATM 806 C1 ELPR 162 45.288 77.298 33.951 1.00 0.00 C +HETATM 807 H2 ELPR 162 43.101 77.047 35.499 1.00 0.00 H +HETATM 808 N1 EPBP 163 42.159 74.743 38.741 1.00 0.00 N +HETATM 809 H1 EPBP 163 41.679 74.061 38.151 1.00 0.00 H +HETATM 810 C2 EPBP 163 42.577 75.861 37.892 1.00 0.00 C +HETATM 811 C1 EPBP 163 43.432 75.369 36.725 1.00 0.00 C +HETATM 812 N1 ELPR 164 39.808 74.404 41.745 1.00 0.00 N +HETATM 813 H1 ELPR 164 40.232 75.163 42.281 1.00 0.00 H +HETATM 814 C2 ELPR 164 40.763 73.989 40.716 1.00 0.00 C +HETATM 815 C1 ELPR 164 41.179 75.175 39.847 1.00 0.00 C +HETATM 816 H2 ELPR 164 38.961 74.733 41.306 1.00 0.00 H +HETATM 817 N1 ELPR 165 38.183 72.658 44.741 1.00 0.00 N +HETATM 818 H1 ELPR 165 37.856 71.848 44.210 1.00 0.00 H +HETATM 819 C2 ELPR 165 38.474 73.733 43.791 1.00 0.00 C +HETATM 820 C1 ELPR 165 39.472 73.269 42.730 1.00 0.00 C +HETATM 821 H2 ELPR 165 39.025 72.414 45.244 1.00 0.00 H +HETATM 822 N1 EPBP 166 35.721 72.252 47.647 1.00 0.00 N +HETATM 823 H1 EPBP 166 35.984 73.123 48.112 1.00 0.00 H +HETATM 824 C2 EPBP 166 36.796 71.895 46.718 1.00 0.00 C +HETATM 825 C1 EPBP 166 37.076 73.036 45.742 1.00 0.00 C +HETATM 826 C51 ELPR 167 33.037 70.866 51.594 1.00 0.00 C +HETATM 827 N1 ELPR 167 34.196 70.585 50.739 1.00 0.00 N +HETATM 828 H1 ELPR 167 34.038 69.682 50.290 1.00 0.00 H +HETATM 829 C2 ELPR 167 34.376 71.590 49.689 1.00 0.00 C +HETATM 830 C1 ELPR 167 35.504 71.187 48.737 1.00 0.00 C +HETATM 831 H2 ELPR 167 35.031 70.538 51.307 1.00 0.00 H +TER +HETATM 832 N1 EBPB 168 62.795 63.182 89.023 1.00 0.00 N +HETATM 833 H1 EBPB 168 62.648 63.545 89.967 1.00 0.00 H +HETATM 834 C2 EBPB 168 63.015 61.739 89.123 1.00 0.00 C +HETATM 835 C1 EBPB 168 64.172 61.427 90.071 1.00 0.00 C +HETATM 836 H2 EBPB 168 63.608 63.621 88.615 1.00 0.00 H +HETATM 837 N1 ELPR 169 60.142 65.370 87.337 1.00 0.00 N +HETATM 838 H1 ELPR 169 60.223 64.924 86.421 1.00 0.00 H +HETATM 839 C2 ELPR 169 61.345 65.046 88.105 1.00 0.00 C +HETATM 840 C1 ELPR 169 61.548 63.534 88.191 1.00 0.00 C +HETATM 841 H2 ELPR 169 59.329 65.012 87.817 1.00 0.00 H +HETATM 842 N1 ELPR 170 58.582 68.627 86.062 1.00 0.00 N +HETATM 843 H1 ELPR 170 58.607 69.101 86.966 1.00 0.00 H +HETATM 844 C2 ELPR 170 58.714 67.189 86.303 1.00 0.00 C +HETATM 845 C1 ELPR 170 59.977 66.884 87.106 1.00 0.00 C +HETATM 846 H2 ELPR 170 59.352 68.945 85.492 1.00 0.00 H +HETATM 847 N1 EPBP 171 55.863 70.839 84.520 1.00 0.00 N +HETATM 848 H1 EPBP 171 55.772 70.290 83.663 1.00 0.00 H +HETATM 849 C2 EPBP 171 57.144 70.498 85.142 1.00 0.00 C +HETATM 850 C1 EPBP 171 57.250 68.992 85.379 1.00 0.00 C +HETATM 851 N1 ELPR 172 54.358 74.061 83.097 1.00 0.00 N +HETATM 852 H1 ELPR 172 54.554 74.628 83.923 1.00 0.00 H +HETATM 853 C2 ELPR 172 54.424 72.651 83.489 1.00 0.00 C +HETATM 854 C1 ELPR 172 55.771 72.327 84.133 1.00 0.00 C +HETATM 855 H2 ELPR 172 55.053 74.246 82.388 1.00 0.00 H +HETATM 856 N1 ELPR 173 51.597 76.320 81.704 1.00 0.00 N +HETATM 857 H1 ELPR 173 51.338 75.691 80.942 1.00 0.00 H +HETATM 858 C2 ELPR 173 52.931 75.938 82.172 1.00 0.00 C +HETATM 859 C1 ELPR 173 52.967 74.464 82.573 1.00 0.00 C +HETATM 860 H2 ELPR 173 50.934 76.224 82.460 1.00 0.00 H +HETATM 861 N1 EPBP 174 50.121 79.485 80.131 1.00 0.00 N +HETATM 862 H1 EPBP 174 50.480 80.119 80.848 1.00 0.00 H +HETATM 863 C2 EPBP 174 50.148 78.126 80.678 1.00 0.00 C +HETATM 864 C1 EPBP 174 51.551 77.759 81.158 1.00 0.00 C +HETATM 865 C51 ELPR 175 47.318 83.115 78.214 1.00 0.00 C +HETATM 866 N1 ELPR 175 47.345 81.810 78.885 1.00 0.00 N +HETATM 867 H1 ELPR 175 46.930 81.126 78.250 1.00 0.00 H +HETATM 868 C2 ELPR 175 48.705 81.368 79.201 1.00 0.00 C +HETATM 869 C1 ELPR 175 48.699 79.948 79.768 1.00 0.00 C +HETATM 870 H2 ELPR 175 46.799 81.856 79.734 1.00 0.00 H +TER +HETATM 871 N1 EBPB 176 45.668 22.425 33.992 1.00 0.00 N +HETATM 872 H1 EBPB 176 45.008 21.721 34.328 1.00 0.00 H +HETATM 873 C2 EBPB 176 45.016 23.182 32.923 1.00 0.00 C +HETATM 874 C1 EBPB 176 44.521 22.250 31.818 1.00 0.00 C +HETATM 875 H2 EBPB 176 46.493 21.969 33.629 1.00 0.00 H +HETATM 876 N1 ELPR 177 47.071 23.334 37.438 1.00 0.00 N +HETATM 877 H1 ELPR 177 47.646 24.109 37.102 1.00 0.00 H +HETATM 878 C2 ELPR 177 46.733 22.490 36.290 1.00 0.00 C +HETATM 879 C1 ELPR 177 46.056 23.309 35.192 1.00 0.00 C +HETATM 880 H2 ELPR 177 46.224 23.698 37.850 1.00 0.00 H +HETATM 881 N1 ELPR 178 49.014 22.770 40.689 1.00 0.00 N +HETATM 882 H1 ELPR 178 48.499 21.930 40.960 1.00 0.00 H +HETATM 883 C2 ELPR 178 48.217 23.486 39.692 1.00 0.00 C +HETATM 884 C1 ELPR 178 47.881 22.580 38.508 1.00 0.00 C +HETATM 885 H2 ELPR 178 49.901 22.506 40.286 1.00 0.00 H +HETATM 886 C51 ELPR 179 51.193 22.960 45.153 1.00 0.00 C +HETATM 887 N1 ELPR 179 50.285 23.613 44.202 1.00 0.00 N +HETATM 888 H1 ELPR 179 50.705 24.507 43.937 1.00 0.00 H +HETATM 889 C2 ELPR 179 50.088 22.826 42.983 1.00 0.00 C +HETATM 890 C1 ELPR 179 49.254 23.601 41.963 1.00 0.00 C +HETATM 891 H2 ELPR 179 49.393 23.778 44.646 1.00 0.00 H +TER +HETATM 892 N1 EBPB 180 31.939 23.482 79.676 1.00 0.00 N +HETATM 893 H1 EBPB 180 31.406 23.716 78.837 1.00 0.00 H +HETATM 894 C2 EBPB 180 33.361 23.510 79.330 1.00 0.00 C +HETATM 895 C1 EBPB 180 33.655 22.581 78.154 1.00 0.00 C +HETATM 896 H2 EBPB 180 31.686 22.556 79.990 1.00 0.00 H +HETATM 897 N1 ELPR 181 29.741 25.457 82.112 1.00 0.00 N +HETATM 898 H1 ELPR 181 30.343 25.305 82.924 1.00 0.00 H +HETATM 899 C2 ELPR 181 30.084 24.456 81.101 1.00 0.00 C +HETATM 900 C1 ELPR 181 31.574 24.510 80.762 1.00 0.00 C +HETATM 901 H2 ELPR 181 29.904 26.382 81.740 1.00 0.00 H +HETATM 902 N1 ELPR 182 26.573 26.264 84.106 1.00 0.00 N +HETATM 903 H1 ELPR 182 25.959 26.307 83.290 1.00 0.00 H +HETATM 904 C2 ELPR 182 27.953 26.400 83.639 1.00 0.00 C +HETATM 905 C1 ELPR 182 28.280 25.343 82.585 1.00 0.00 C +HETATM 906 H2 ELPR 182 26.459 25.373 84.567 1.00 0.00 H +HETATM 907 C51 ELPR 183 22.983 28.127 86.996 1.00 0.00 C +HETATM 908 N1 ELPR 183 24.317 28.323 86.417 1.00 0.00 N +HETATM 909 H1 ELPR 183 24.987 28.363 87.188 1.00 0.00 H +HETATM 910 C2 ELPR 183 24.712 27.226 85.531 1.00 0.00 C +HETATM 911 C1 ELPR 183 26.157 27.397 85.063 1.00 0.00 C +HETATM 912 H2 ELPR 183 24.338 29.193 85.906 1.00 0.00 H +TER +HETATM 913 N1 EBPB 184 -9.241 40.643 84.566 1.00 0.00 N +HETATM 914 H1 EBPB 184 -8.486 40.456 85.229 1.00 0.00 H +HETATM 915 C2 EBPB 184 -9.822 41.945 84.897 1.00 0.00 C +HETATM 916 C1 EBPB 184 -10.280 41.983 86.355 1.00 0.00 C +HETATM 917 H2 EBPB 184 -9.948 39.926 84.649 1.00 0.00 H +HETATM 918 N1 ELPR 185 -7.441 39.222 81.499 1.00 0.00 N +HETATM 919 H1 ELPR 185 -8.157 39.511 80.829 1.00 0.00 H +HETATM 920 C2 ELPR 185 -8.039 39.237 82.835 1.00 0.00 C +HETATM 921 C1 ELPR 185 -8.637 40.608 83.150 1.00 0.00 C +HETATM 922 H2 ELPR 185 -6.668 39.872 81.467 1.00 0.00 H +HETATM 923 N1 ELPR 186 -5.901 36.499 79.290 1.00 0.00 N +HETATM 924 H1 ELPR 186 -5.263 36.148 80.007 1.00 0.00 H +HETATM 925 C2 ELPR 186 -6.334 37.840 79.687 1.00 0.00 C +HETATM 926 C1 ELPR 186 -6.952 37.822 81.085 1.00 0.00 C +HETATM 927 H2 ELPR 186 -6.704 35.890 79.226 1.00 0.00 H +HETATM 928 C51 ELPR 187 -3.640 33.742 75.827 1.00 0.00 C +HETATM 929 N1 ELPR 187 -3.962 35.093 76.302 1.00 0.00 N +HETATM 930 H1 ELPR 187 -4.547 35.539 75.593 1.00 0.00 H +HETATM 931 C2 ELPR 187 -4.706 35.082 77.563 1.00 0.00 C +HETATM 932 C1 ELPR 187 -5.144 36.495 77.949 1.00 0.00 C +HETATM 933 H2 ELPR 187 -3.109 35.622 76.418 1.00 0.00 H +TER +HETATM 934 N1 EBPB 188 -7.044 77.689 39.005 1.00 0.00 N +HETATM 935 H1 EBPB 188 -6.388 77.073 39.487 1.00 0.00 H +HETATM 936 C2 EBPB 188 -8.300 77.690 39.757 1.00 0.00 C +HETATM 937 C1 EBPB 188 -8.831 76.268 39.933 1.00 0.00 C +HETATM 938 H2 EBPB 188 -7.210 77.342 38.071 1.00 0.00 H +HETATM 939 N1 ELPR 189 -4.475 80.379 38.093 1.00 0.00 N +HETATM 940 H1 ELPR 189 -5.159 81.034 37.709 1.00 0.00 H +HETATM 941 C2 ELPR 189 -5.094 79.053 38.136 1.00 0.00 C +HETATM 942 C1 ELPR 189 -6.402 79.086 38.927 1.00 0.00 C +HETATM 943 H2 ELPR 189 -4.222 80.664 39.028 1.00 0.00 H +HETATM 944 N1 ELPR 190 -1.443 81.855 36.278 1.00 0.00 N +HETATM 945 H1 ELPR 190 -0.791 81.130 36.582 1.00 0.00 H +HETATM 946 C2 ELPR 190 -2.607 81.817 37.164 1.00 0.00 C +HETATM 947 C1 ELPR 190 -3.230 80.421 37.188 1.00 0.00 C +HETATM 948 H2 ELPR 190 -1.735 81.669 35.330 1.00 0.00 H +HETATM 949 C51 ELPR 191 2.311 84.585 34.500 1.00 0.00 C +HETATM 950 N1 ELPR 191 1.223 84.485 35.480 1.00 0.00 N +HETATM 951 H1 ELPR 191 0.558 85.235 35.282 1.00 0.00 H +HETATM 952 C2 ELPR 191 0.508 83.210 35.398 1.00 0.00 C +HETATM 953 C1 ELPR 191 -0.701 83.203 36.334 1.00 0.00 C +HETATM 954 H2 ELPR 191 1.597 84.603 36.411 1.00 0.00 H +TER +HETATM 955 N1 EBPB 192 45.343 74.454 40.849 1.00 0.00 N +HETATM 956 H1 EBPB 192 45.051 73.608 41.342 1.00 0.00 H +HETATM 957 C2 EBPB 192 44.150 75.075 40.272 1.00 0.00 C +HETATM 958 C1 EBPB 192 43.399 74.089 39.378 1.00 0.00 C +HETATM 959 H2 EBPB 192 45.987 74.209 40.110 1.00 0.00 H +HETATM 960 N1 ELPR 193 47.941 75.552 43.439 1.00 0.00 N +HETATM 961 H1 ELPR 193 48.146 76.447 42.991 1.00 0.00 H +HETATM 962 C2 ELPR 193 47.292 74.690 42.450 1.00 0.00 C +HETATM 963 C1 ELPR 193 46.051 75.366 41.867 1.00 0.00 C +HETATM 964 H2 ELPR 193 47.317 75.701 44.220 1.00 0.00 H +HETATM 965 N1 ELPR 194 51.204 75.346 45.433 1.00 0.00 N +HETATM 966 H1 ELPR 194 51.035 74.403 45.789 1.00 0.00 H +HETATM 967 C2 ELPR 194 49.925 75.892 44.978 1.00 0.00 C +HETATM 968 C1 ELPR 194 49.272 74.970 43.949 1.00 0.00 C +HETATM 969 H2 ELPR 194 51.848 75.303 44.657 1.00 0.00 H +HETATM 970 C51 ELPR 195 55.074 75.890 48.506 1.00 0.00 C +HETATM 971 N1 ELPR 195 53.730 76.348 48.131 1.00 0.00 N +HETATM 972 H1 ELPR 195 53.808 77.321 47.829 1.00 0.00 H +HETATM 973 C2 ELPR 195 53.160 75.575 47.026 1.00 0.00 C +HETATM 974 C1 ELPR 195 51.827 76.171 46.574 1.00 0.00 C +HETATM 975 H2 ELPR 195 53.119 76.292 48.933 1.00 0.00 H +TER +HETATM 976 N1 EBPB 196 53.732 70.923 87.701 1.00 0.00 N +HETATM 977 H1 EBPB 196 52.843 71.056 87.213 1.00 0.00 H +HETATM 978 C2 EBPB 196 54.810 71.287 86.780 1.00 0.00 C +HETATM 979 C1 EBPB 196 54.713 70.487 85.482 1.00 0.00 C +HETATM 980 H2 EBPB 196 53.829 69.954 87.969 1.00 0.00 H +HETATM 981 N1 ELPR 197 52.538 72.266 91.083 1.00 0.00 N +HETATM 982 H1 ELPR 197 53.458 72.229 91.527 1.00 0.00 H +HETATM 983 C2 ELPR 197 52.572 71.402 89.901 1.00 0.00 C +HETATM 984 C1 ELPR 197 53.708 71.806 88.962 1.00 0.00 C +HETATM 985 H2 ELPR 197 52.337 73.215 90.802 1.00 0.00 H +HETATM 986 N1 ELPR 198 50.521 72.264 94.338 1.00 0.00 N +HETATM 987 H1 ELPR 198 49.610 72.191 93.882 1.00 0.00 H +HETATM 988 C2 ELPR 198 51.489 72.726 93.342 1.00 0.00 C +HETATM 989 C1 ELPR 198 51.500 71.806 92.123 1.00 0.00 C +HETATM 990 H2 ELPR 198 50.799 71.356 94.682 1.00 0.00 H +HETATM 991 C51 ELPR 199 48.340 73.164 98.713 1.00 0.00 C +HETATM 992 N1 ELPR 199 49.206 73.678 97.645 1.00 0.00 N +HETATM 993 H1 ELPR 199 50.129 73.846 98.048 1.00 0.00 H +HETATM 994 C2 ELPR 199 49.359 72.729 96.541 1.00 0.00 C +HETATM 995 C1 ELPR 199 50.376 73.240 95.520 1.00 0.00 C +HETATM 996 H2 ELPR 199 48.828 74.546 97.294 1.00 0.00 H +TER +HETATM 997 N1 EBPB 200 32.023 22.445 32.482 1.00 0.00 N +HETATM 998 H1 EBPB 200 31.210 23.015 32.722 1.00 0.00 H +HETATM 999 C2 EBPB 200 32.715 22.099 33.725 1.00 0.00 C +HETATM 1000 C1 EBPB 200 33.077 23.355 34.516 1.00 0.00 C +HETATM 1001 H2 EBPB 200 32.643 22.974 31.886 1.00 0.00 H +HETATM 1002 C51 ELPR 201 29.716 20.740 28.423 1.00 0.00 C +HETATM 1003 N1 ELPR 201 30.292 20.416 29.733 1.00 0.00 N +HETATM 1004 H1 ELPR 201 31.077 19.782 29.578 1.00 0.00 H +HETATM 1005 C2 ELPR 201 30.798 21.600 30.433 1.00 0.00 C +HETATM 1006 C1 ELPR 201 31.515 21.205 31.723 1.00 0.00 C +HETATM 1007 H2 ELPR 201 29.596 19.959 30.304 1.00 0.00 H +TER +HETATM 1008 N1 EBPB 202 36.471 30.018 68.491 1.00 0.00 N +HETATM 1009 H1 EBPB 202 36.882 30.914 68.220 1.00 0.00 H +HETATM 1010 C2 EBPB 202 35.189 30.288 69.142 1.00 0.00 C +HETATM 1011 C1 EBPB 202 35.365 31.248 70.318 1.00 0.00 C +HETATM 1012 H2 EBPB 202 37.086 29.547 69.139 1.00 0.00 H +HETATM 1013 C51 ELPR 203 38.805 27.733 64.744 1.00 0.00 C +HETATM 1014 N1 ELPR 203 37.518 28.124 65.331 1.00 0.00 N +HETATM 1015 H1 ELPR 203 37.012 27.268 65.565 1.00 0.00 H +HETATM 1016 C2 ELPR 203 37.675 28.906 66.560 1.00 0.00 C +HETATM 1017 C1 ELPR 203 36.320 29.170 67.215 1.00 0.00 C +HETATM 1018 H2 ELPR 203 36.987 28.657 64.658 1.00 0.00 H +TER +HETATM 1019 N1 EBPB 204 -1.284 51.390 90.838 1.00 0.00 N +HETATM 1020 H1 EBPB 204 -2.205 51.584 90.441 1.00 0.00 H +HETATM 1021 C2 EBPB 204 -0.679 50.303 90.067 1.00 0.00 C +HETATM 1022 C1 EBPB 204 -1.592 49.077 90.044 1.00 0.00 C +HETATM 1023 H2 EBPB 204 -1.384 51.106 91.802 1.00 0.00 H +HETATM 1024 C51 ELPR 205 -0.871 56.104 92.360 1.00 0.00 C +HETATM 1025 N1 ELPR 205 -0.349 55.048 91.485 1.00 0.00 N +HETATM 1026 H1 ELPR 205 0.609 54.848 91.779 1.00 0.00 H +HETATM 1027 C2 ELPR 205 -1.120 53.806 91.582 1.00 0.00 C +HETATM 1028 C1 ELPR 205 -0.463 52.692 90.768 1.00 0.00 C +HETATM 1029 H2 ELPR 205 -0.348 55.371 90.529 1.00 0.00 H +TER +HETATM 1030 N1 EBPB 206 -7.575 73.584 52.093 1.00 0.00 N +HETATM 1031 H1 EBPB 206 -7.572 73.977 53.036 1.00 0.00 H +HETATM 1032 C2 EBPB 206 -6.354 74.025 51.416 1.00 0.00 C +HETATM 1033 C1 EBPB 206 -6.241 75.549 51.432 1.00 0.00 C +HETATM 1034 H2 EBPB 206 -8.382 73.923 51.589 1.00 0.00 H +HETATM 1035 C51 ELPR 207 -10.274 69.707 53.637 1.00 0.00 C +HETATM 1036 N1 ELPR 207 -8.996 70.169 53.082 1.00 0.00 N +HETATM 1037 H1 ELPR 207 -8.893 69.753 52.155 1.00 0.00 H +HETATM 1038 C2 ELPR 207 -8.941 71.625 52.935 1.00 0.00 C +HETATM 1039 C1 ELPR 207 -7.657 72.053 52.225 1.00 0.00 C +HETATM 1040 H2 ELPR 207 -8.239 69.861 53.676 1.00 0.00 H +TER +HETATM 1041 N1 EBPB 208 32.752 71.396 45.384 1.00 0.00 N +HETATM 1042 H1 EBPB 208 32.042 71.758 46.023 1.00 0.00 H +HETATM 1043 C2 EBPB 208 33.980 71.180 46.151 1.00 0.00 C +HETATM 1044 C1 EBPB 208 34.412 72.461 46.864 1.00 0.00 C +HETATM 1045 H2 EBPB 208 32.925 72.071 44.653 1.00 0.00 H +HETATM 1046 C51 ELPR 209 29.241 69.333 42.534 1.00 0.00 C +HETATM 1047 N1 ELPR 209 30.394 69.110 43.414 1.00 0.00 N +HETATM 1048 H1 ELPR 209 31.131 68.677 42.855 1.00 0.00 H +HETATM 1049 C2 ELPR 209 30.924 70.356 43.973 1.00 0.00 C +HETATM 1050 C1 ELPR 209 32.205 70.097 44.766 1.00 0.00 C +HETATM 1051 H2 ELPR 209 30.131 68.489 44.165 1.00 0.00 H +TER +HETATM 1052 N1 EBPB 210 51.396 78.671 76.613 1.00 0.00 N +HETATM 1053 H1 EBPB 210 51.464 79.645 76.311 1.00 0.00 H +HETATM 1054 C2 EBPB 210 50.518 78.620 77.783 1.00 0.00 C +HETATM 1055 C1 EBPB 210 51.020 79.555 78.883 1.00 0.00 C +HETATM 1056 H2 EBPB 210 52.313 78.330 76.864 1.00 0.00 H +HETATM 1057 C51 ELPR 211 52.179 77.101 71.962 1.00 0.00 C +HETATM 1058 N1 ELPR 211 51.246 77.170 73.093 1.00 0.00 N +HETATM 1059 H1 ELPR 211 51.070 76.213 73.407 1.00 0.00 H +HETATM 1060 C2 ELPR 211 51.788 77.925 74.224 1.00 0.00 C +HETATM 1061 C1 ELPR 211 50.850 77.853 75.428 1.00 0.00 C +HETATM 1062 H2 ELPR 211 50.379 77.590 72.791 1.00 0.00 H +TER +CONECT 4 5 3 +CONECT 3 4 1 +CONECT 2 1 +CONECT 6 1 +CONECT 1 10 6 3 2 +CONECT 5 4 +CONECT 10 9 1 +CONECT 9 10 7 +CONECT 8 7 +CONECT 11 7 +CONECT 7 9 11 8 15 +CONECT 15 14 7 +CONECT 14 12 15 +CONECT 13 12 +CONECT 16 12 +CONECT 12 16 13 14 20 +CONECT 20 12 19 +CONECT 19 17 20 +CONECT 18 17 +CONECT 21 17 +CONECT 17 21 25 19 18 +CONECT 25 24 17 +CONECT 24 22 25 +CONECT 23 22 +CONECT 26 22 +CONECT 22 24 23 30 26 +CONECT 30 22 29 +CONECT 29 27 30 +CONECT 28 27 +CONECT 31 27 +CONECT 27 35 31 29 28 +CONECT 35 27 34 +CONECT 34 32 35 +CONECT 33 32 +CONECT 36 32 +CONECT 32 36 34 33 40 +CONECT 40 32 39 +CONECT 39 37 40 +CONECT 38 37 +CONECT 41 37 +CONECT 37 41 39 45 38 +CONECT 45 37 44 +CONECT 44 42 45 +CONECT 43 42 +CONECT 46 42 +CONECT 42 44 43 50 46 +CONECT 50 42 49 +CONECT 49 47 50 +CONECT 48 47 +CONECT 51 47 +CONECT 47 51 48 55 49 +CONECT 55 54 47 +CONECT 54 52 55 +CONECT 53 52 +CONECT 56 52 +CONECT 52 56 60 54 53 +CONECT 60 59 52 +CONECT 59 57 60 +CONECT 58 57 +CONECT 61 57 +CONECT 57 58 59 65 61 +CONECT 65 57 64 +CONECT 64 62 65 +CONECT 63 62 +CONECT 66 62 +CONECT 62 70 66 64 63 +CONECT 70 69 62 +CONECT 69 70 67 +CONECT 68 67 +CONECT 71 67 +CONECT 67 69 71 68 75 +CONECT 75 67 74 +CONECT 74 75 72 +CONECT 73 72 +CONECT 76 72 +CONECT 72 80 73 76 74 +CONECT 80 79 72 +CONECT 79 80 77 +CONECT 78 77 +CONECT 81 77 +CONECT 77 79 78 85 81 +CONECT 85 84 77 +CONECT 84 82 85 +CONECT 83 82 +CONECT 86 82 +CONECT 82 86 84 90 83 +CONECT 90 82 89 +CONECT 89 87 90 +CONECT 88 87 +CONECT 91 87 +CONECT 87 89 95 91 88 +CONECT 95 94 87 +CONECT 94 92 95 +CONECT 93 92 +CONECT 96 92 +CONECT 92 94 93 100 96 +CONECT 100 92 99 +CONECT 99 97 100 +CONECT 98 97 +CONECT 101 97 +CONECT 97 101 105 98 99 +CONECT 105 104 97 +CONECT 104 105 102 +CONECT 103 102 +CONECT 102 109 640 104 103 +CONECT 109 108 102 +CONECT 108 109 106 +CONECT 107 106 +CONECT 110 106 +CONECT 106 107 108 114 110 +CONECT 114 113 106 +CONECT 113 111 114 +CONECT 112 111 +CONECT 115 111 +CONECT 111 115 113 112 119 +CONECT 119 111 118 +CONECT 118 116 119 +CONECT 117 116 +CONECT 120 116 +CONECT 116 124 118 120 117 +CONECT 124 116 123 +CONECT 123 124 121 +CONECT 122 121 +CONECT 125 121 +CONECT 121 122 125 123 129 +CONECT 129 128 121 +CONECT 128 126 129 +CONECT 127 126 +CONECT 130 126 +CONECT 126 130 127 128 134 +CONECT 134 126 133 +CONECT 133 131 134 +CONECT 132 131 +CONECT 135 131 +CONECT 131 135 139 133 132 +CONECT 139 131 138 +CONECT 138 139 136 +CONECT 137 136 +CONECT 140 136 +CONECT 136 140 137 138 144 +CONECT 144 143 136 +CONECT 143 141 144 +CONECT 142 141 +CONECT 145 141 +CONECT 141 142 143 149 145 +CONECT 149 141 148 +CONECT 148 149 146 +CONECT 147 146 +CONECT 150 146 +CONECT 146 154 148 150 147 +CONECT 154 153 146 +CONECT 153 154 151 +CONECT 152 151 +CONECT 155 151 +CONECT 151 152 155 159 153 +CONECT 159 158 151 +CONECT 158 156 159 +CONECT 157 156 +CONECT 160 156 +CONECT 156 164 157 160 158 +CONECT 164 156 163 +CONECT 163 164 161 +CONECT 162 161 +CONECT 165 161 +CONECT 161 162 163 165 169 +CONECT 169 168 161 +CONECT 168 166 169 +CONECT 167 166 +CONECT 170 166 +CONECT 166 170 167 168 174 +CONECT 174 173 166 +CONECT 173 171 174 +CONECT 172 171 +CONECT 175 171 +CONECT 171 173 179 172 175 +CONECT 179 171 178 +CONECT 178 176 179 +CONECT 177 176 +CONECT 180 176 +CONECT 176 177 180 178 184 +CONECT 184 176 183 +CONECT 183 181 184 +CONECT 182 181 +CONECT 185 181 +CONECT 181 185 182 183 189 +CONECT 189 181 188 +CONECT 188 186 189 +CONECT 187 186 +CONECT 190 186 +CONECT 186 190 187 188 194 +CONECT 194 193 186 +CONECT 193 191 194 +CONECT 192 191 +CONECT 195 191 +CONECT 191 193 195 199 192 +CONECT 199 191 198 +CONECT 198 196 199 +CONECT 197 196 +CONECT 200 196 +CONECT 196 204 197 200 198 +CONECT 204 196 203 +CONECT 203 204 201 +CONECT 202 201 +CONECT 201 208 202 679 203 +CONECT 208 201 207 +CONECT 207 208 205 +CONECT 206 205 +CONECT 209 205 +CONECT 205 213 206 209 207 +CONECT 213 212 205 +CONECT 212 213 210 +CONECT 211 210 +CONECT 214 210 +CONECT 210 212 211 214 218 +CONECT 218 217 210 +CONECT 217 215 218 +CONECT 216 215 +CONECT 219 215 +CONECT 215 217 216 219 223 +CONECT 223 215 222 +CONECT 222 220 223 +CONECT 221 220 +CONECT 224 220 +CONECT 220 228 224 222 221 +CONECT 228 220 227 +CONECT 227 228 225 +CONECT 226 225 +CONECT 229 225 +CONECT 225 229 233 227 226 +CONECT 233 232 225 +CONECT 232 233 230 +CONECT 231 230 +CONECT 234 230 +CONECT 230 231 232 234 238 +CONECT 238 230 237 +CONECT 237 235 238 +CONECT 236 235 +CONECT 239 235 +CONECT 235 236 237 239 243 +CONECT 243 235 242 +CONECT 242 240 243 +CONECT 241 240 +CONECT 244 240 +CONECT 240 248 241 242 244 +CONECT 248 247 240 +CONECT 247 245 248 +CONECT 246 245 +CONECT 249 245 +CONECT 245 246 249 247 253 +CONECT 253 245 252 +CONECT 252 253 250 +CONECT 251 250 +CONECT 254 250 +CONECT 250 254 251 258 252 +CONECT 258 257 250 +CONECT 257 258 255 +CONECT 256 255 +CONECT 259 255 +CONECT 255 256 257 263 259 +CONECT 263 262 255 +CONECT 262 263 260 +CONECT 261 260 +CONECT 264 260 +CONECT 260 264 268 262 261 +CONECT 268 260 267 +CONECT 267 268 265 +CONECT 266 265 +CONECT 269 265 +CONECT 265 273 267 269 266 +CONECT 273 272 265 +CONECT 272 273 270 +CONECT 271 270 +CONECT 274 270 +CONECT 270 274 272 278 271 +CONECT 278 270 277 +CONECT 277 278 275 +CONECT 276 275 +CONECT 279 275 +CONECT 275 283 276 279 277 +CONECT 283 275 282 +CONECT 282 283 280 +CONECT 281 280 +CONECT 284 280 +CONECT 280 281 288 284 282 +CONECT 288 280 287 +CONECT 287 288 285 +CONECT 286 285 +CONECT 289 285 +CONECT 285 286 289 293 287 +CONECT 293 292 285 +CONECT 292 290 293 +CONECT 291 290 +CONECT 294 290 +CONECT 290 298 292 291 294 +CONECT 298 297 290 +CONECT 297 298 295 +CONECT 296 295 +CONECT 299 295 +CONECT 295 297 299 303 296 +CONECT 303 295 302 +CONECT 302 303 300 +CONECT 301 300 +CONECT 300 718 307 302 301 +CONECT 307 306 300 +CONECT 306 307 304 +CONECT 305 304 +CONECT 308 304 +CONECT 304 312 308 306 305 +CONECT 312 311 304 +CONECT 311 309 312 +CONECT 310 309 +CONECT 313 309 +CONECT 309 311 310 313 317 +CONECT 317 309 316 +CONECT 316 317 314 +CONECT 315 314 +CONECT 318 314 +CONECT 314 316 318 322 315 +CONECT 322 321 314 +CONECT 321 322 319 +CONECT 320 319 +CONECT 323 319 +CONECT 319 321 327 320 323 +CONECT 327 326 319 +CONECT 326 327 324 +CONECT 325 324 +CONECT 328 324 +CONECT 324 328 332 326 325 +CONECT 332 331 324 +CONECT 331 332 329 +CONECT 330 329 +CONECT 333 329 +CONECT 329 330 337 331 333 +CONECT 337 336 329 +CONECT 336 337 334 +CONECT 335 334 +CONECT 338 334 +CONECT 334 338 336 335 342 +CONECT 342 334 341 +CONECT 341 339 342 +CONECT 340 339 +CONECT 343 339 +CONECT 339 343 347 340 341 +CONECT 347 339 346 +CONECT 346 347 344 +CONECT 345 344 +CONECT 348 344 +CONECT 344 348 346 345 352 +CONECT 352 344 351 +CONECT 351 352 349 +CONECT 350 349 +CONECT 353 349 +CONECT 349 353 350 351 357 +CONECT 357 349 356 +CONECT 356 354 357 +CONECT 355 354 +CONECT 358 354 +CONECT 354 355 358 356 362 +CONECT 362 354 361 +CONECT 361 359 362 +CONECT 360 359 +CONECT 363 359 +CONECT 359 360 361 367 363 +CONECT 367 359 366 +CONECT 366 364 367 +CONECT 365 364 +CONECT 368 364 +CONECT 364 365 366 368 372 +CONECT 372 364 371 +CONECT 371 369 372 +CONECT 370 369 +CONECT 373 369 +CONECT 369 377 370 371 373 +CONECT 377 376 369 +CONECT 376 377 374 +CONECT 375 374 +CONECT 378 374 +CONECT 374 376 378 375 382 +CONECT 382 381 374 +CONECT 381 379 382 +CONECT 380 379 +CONECT 383 379 +CONECT 379 387 381 383 380 +CONECT 387 379 386 +CONECT 386 387 384 +CONECT 385 384 +CONECT 388 384 +CONECT 384 392 388 386 385 +CONECT 392 391 384 +CONECT 391 392 389 +CONECT 390 389 +CONECT 393 389 +CONECT 389 397 393 390 391 +CONECT 397 396 389 +CONECT 396 397 394 +CONECT 395 394 +CONECT 398 394 +CONECT 394 396 395 398 402 +CONECT 402 401 394 +CONECT 401 402 399 +CONECT 400 399 +CONECT 399 757 401 406 400 +CONECT 406 405 399 +CONECT 405 403 406 +CONECT 404 403 +CONECT 407 403 +CONECT 403 411 405 407 404 +CONECT 411 403 410 +CONECT 410 411 408 +CONECT 409 408 +CONECT 412 408 +CONECT 408 409 416 412 410 +CONECT 416 415 408 +CONECT 415 413 416 +CONECT 414 413 +CONECT 417 413 +CONECT 413 415 417 414 421 +CONECT 421 413 420 +CONECT 420 418 421 +CONECT 419 418 +CONECT 422 418 +CONECT 418 426 422 420 419 +CONECT 426 418 425 +CONECT 425 426 423 +CONECT 424 423 +CONECT 427 423 +CONECT 423 427 424 431 425 +CONECT 431 430 423 +CONECT 430 428 431 +CONECT 429 428 +CONECT 432 428 +CONECT 428 436 430 429 432 +CONECT 436 428 435 +CONECT 435 436 433 +CONECT 434 433 +CONECT 437 433 +CONECT 433 437 441 434 435 +CONECT 441 440 433 +CONECT 440 441 438 +CONECT 439 438 +CONECT 442 438 +CONECT 438 446 439 440 442 +CONECT 446 445 438 +CONECT 445 446 443 +CONECT 444 443 +CONECT 447 443 +CONECT 443 445 444 447 451 +CONECT 451 443 450 +CONECT 450 448 451 +CONECT 449 448 +CONECT 452 448 +CONECT 448 450 456 449 452 +CONECT 456 455 448 +CONECT 455 453 456 +CONECT 454 453 +CONECT 457 453 +CONECT 453 455 457 454 461 +CONECT 461 460 453 +CONECT 460 461 458 +CONECT 459 458 +CONECT 462 458 +CONECT 458 466 460 462 459 +CONECT 466 465 458 +CONECT 465 466 463 +CONECT 464 463 +CONECT 467 463 +CONECT 463 465 464 471 467 +CONECT 471 463 470 +CONECT 470 468 471 +CONECT 469 468 +CONECT 472 468 +CONECT 468 476 469 472 470 +CONECT 476 475 468 +CONECT 475 473 476 +CONECT 474 473 +CONECT 477 473 +CONECT 473 475 474 481 477 +CONECT 481 473 480 +CONECT 480 481 478 +CONECT 479 478 +CONECT 482 478 +CONECT 478 479 482 480 486 +CONECT 486 485 478 +CONECT 485 486 483 +CONECT 484 483 +CONECT 487 483 +CONECT 483 491 487 484 485 +CONECT 491 490 483 +CONECT 490 491 488 +CONECT 489 488 +CONECT 492 488 +CONECT 488 496 492 490 489 +CONECT 496 495 488 +CONECT 495 496 493 +CONECT 494 493 +CONECT 497 493 +CONECT 493 495 497 494 501 +CONECT 501 493 500 +CONECT 500 498 501 +CONECT 499 498 +CONECT 498 796 499 505 500 +CONECT 505 498 504 +CONECT 504 502 505 +CONECT 503 502 +CONECT 506 502 +CONECT 502 503 506 504 510 +CONECT 510 502 509 +CONECT 509 507 510 +CONECT 508 507 +CONECT 511 507 +CONECT 507 508 511 515 509 +CONECT 515 514 507 +CONECT 514 512 515 +CONECT 513 512 +CONECT 516 512 +CONECT 512 513 514 520 516 +CONECT 520 512 519 +CONECT 519 520 517 +CONECT 518 517 +CONECT 521 517 +CONECT 517 525 521 519 518 +CONECT 525 524 517 +CONECT 524 525 522 +CONECT 523 522 +CONECT 526 522 +CONECT 522 524 523 530 526 +CONECT 530 529 522 +CONECT 529 530 527 +CONECT 528 527 +CONECT 531 527 +CONECT 527 528 529 531 535 +CONECT 535 527 534 +CONECT 534 532 535 +CONECT 533 532 +CONECT 536 532 +CONECT 532 540 533 534 536 +CONECT 540 539 532 +CONECT 539 537 540 +CONECT 538 537 +CONECT 541 537 +CONECT 537 539 538 541 545 +CONECT 545 537 544 +CONECT 544 542 545 +CONECT 543 542 +CONECT 546 542 +CONECT 542 543 544 546 550 +CONECT 550 549 542 +CONECT 549 547 550 +CONECT 548 547 +CONECT 551 547 +CONECT 547 551 549 548 555 +CONECT 555 547 554 +CONECT 554 552 555 +CONECT 553 552 +CONECT 556 552 +CONECT 552 553 560 556 554 +CONECT 560 552 559 +CONECT 559 560 557 +CONECT 558 557 +CONECT 561 557 +CONECT 557 565 558 561 559 +CONECT 565 564 557 +CONECT 564 565 562 +CONECT 563 562 +CONECT 566 562 +CONECT 562 563 564 570 566 +CONECT 570 569 562 +CONECT 569 567 570 +CONECT 568 567 +CONECT 571 567 +CONECT 567 571 575 569 568 +CONECT 575 574 567 +CONECT 574 575 572 +CONECT 573 572 +CONECT 576 572 +CONECT 572 574 576 580 573 +CONECT 580 579 572 +CONECT 579 577 580 +CONECT 578 577 +CONECT 581 577 +CONECT 577 579 581 578 585 +CONECT 585 577 584 +CONECT 584 582 585 +CONECT 583 582 +CONECT 586 582 +CONECT 582 583 586 584 590 +CONECT 590 589 582 +CONECT 589 587 590 +CONECT 588 587 +CONECT 591 587 +CONECT 587 589 588 591 595 +CONECT 595 587 594 +CONECT 594 592 595 +CONECT 593 592 +CONECT 596 592 +CONECT 592 596 594 593 600 +CONECT 600 592 599 +CONECT 599 597 600 +CONECT 598 597 +CONECT 597 604 599 598 835 +CONECT 604 597 603 +CONECT 603 604 601 +CONECT 602 601 +CONECT 605 601 +CONECT 601 603 602 605 609 +CONECT 609 608 601 +CONECT 608 606 609 +CONECT 607 606 +CONECT 610 606 +CONECT 606 610 607 608 614 +CONECT 614 606 613 +CONECT 613 611 614 +CONECT 612 611 +CONECT 615 611 +CONECT 611 612 619 615 613 +CONECT 619 611 618 +CONECT 618 616 619 +CONECT 617 616 +CONECT 620 616 +CONECT 616 617 618 620 624 +CONECT 624 616 623 +CONECT 623 621 624 +CONECT 622 621 +CONECT 625 621 +CONECT 621 629 622 623 625 +CONECT 629 628 621 +CONECT 628 629 626 +CONECT 627 626 +CONECT 630 626 +CONECT 626 635 628 630 627 +CONECT 635 634 626 +CONECT 634 632 635 +CONECT 631 632 +CONECT 633 632 +CONECT 636 632 +CONECT 632 631 636 633 634 +CONECT 640 102 639 +CONECT 639 637 640 +CONECT 638 637 +CONECT 641 637 +CONECT 637 645 638 639 641 +CONECT 645 637 644 +CONECT 644 645 642 +CONECT 643 642 +CONECT 646 642 +CONECT 642 650 643 646 644 +CONECT 650 649 642 +CONECT 649 650 647 +CONECT 648 647 +CONECT 651 647 +CONECT 647 655 649 651 648 +CONECT 655 654 647 +CONECT 654 652 655 +CONECT 653 652 +CONECT 652 654 653 659 874 +CONECT 659 652 658 +CONECT 658 659 656 +CONECT 657 656 +CONECT 660 656 +CONECT 656 660 658 664 657 +CONECT 664 656 663 +CONECT 663 661 664 +CONECT 662 661 +CONECT 665 661 +CONECT 661 665 669 662 663 +CONECT 669 668 661 +CONECT 668 666 669 +CONECT 667 666 +CONECT 666 667 668 674 1000 +CONECT 674 666 673 +CONECT 673 671 674 +CONECT 670 671 +CONECT 672 671 +CONECT 675 671 +CONECT 671 672 673 670 675 +CONECT 679 201 678 +CONECT 678 679 676 +CONECT 677 676 +CONECT 680 676 +CONECT 676 684 680 678 677 +CONECT 684 683 676 +CONECT 683 684 681 +CONECT 682 681 +CONECT 685 681 +CONECT 681 685 683 682 689 +CONECT 689 688 681 +CONECT 688 686 689 +CONECT 687 686 +CONECT 690 686 +CONECT 686 688 687 690 694 +CONECT 694 686 693 +CONECT 693 691 694 +CONECT 692 691 +CONECT 691 698 895 693 692 +CONECT 698 697 691 +CONECT 697 698 695 +CONECT 696 695 +CONECT 699 695 +CONECT 695 697 703 699 696 +CONECT 703 702 695 +CONECT 702 700 703 +CONECT 701 700 +CONECT 704 700 +CONECT 700 702 701 708 704 +CONECT 708 707 700 +CONECT 707 708 705 +CONECT 706 705 +CONECT 705 1011 713 707 706 +CONECT 713 712 705 +CONECT 712 713 710 +CONECT 709 710 +CONECT 711 710 +CONECT 714 710 +CONECT 710 712 711 709 714 +CONECT 718 717 300 +CONECT 717 715 718 +CONECT 716 715 +CONECT 719 715 +CONECT 715 723 719 716 717 +CONECT 723 715 722 +CONECT 722 723 720 +CONECT 721 720 +CONECT 724 720 +CONECT 720 722 728 724 721 +CONECT 728 727 720 +CONECT 727 728 725 +CONECT 726 725 +CONECT 729 725 +CONECT 725 726 733 729 727 +CONECT 733 732 725 +CONECT 732 730 733 +CONECT 731 730 +CONECT 730 731 737 916 732 +CONECT 737 736 730 +CONECT 736 737 734 +CONECT 735 734 +CONECT 738 734 +CONECT 734 736 735 738 742 +CONECT 742 734 741 +CONECT 741 739 742 +CONECT 740 739 +CONECT 743 739 +CONECT 739 740 741 747 743 +CONECT 747 746 739 +CONECT 746 744 747 +CONECT 745 744 +CONECT 744 746 752 1022 745 +CONECT 752 744 751 +CONECT 751 752 749 +CONECT 748 749 +CONECT 750 749 +CONECT 753 749 +CONECT 749 753 748 750 751 +CONECT 757 399 756 +CONECT 756 757 754 +CONECT 755 754 +CONECT 758 754 +CONECT 754 762 755 756 758 +CONECT 762 761 754 +CONECT 761 762 759 +CONECT 760 759 +CONECT 763 759 +CONECT 759 763 761 767 760 +CONECT 767 759 766 +CONECT 766 767 764 +CONECT 765 764 +CONECT 768 764 +CONECT 764 772 768 766 765 +CONECT 772 771 764 +CONECT 771 769 772 +CONECT 770 769 +CONECT 769 771 776 770 937 +CONECT 776 775 769 +CONECT 775 776 773 +CONECT 774 773 +CONECT 777 773 +CONECT 773 774 775 777 781 +CONECT 781 780 773 +CONECT 780 778 781 +CONECT 779 778 +CONECT 782 778 +CONECT 778 786 780 782 779 +CONECT 786 778 785 +CONECT 785 783 786 +CONECT 784 783 +CONECT 783 791 784 785 1033 +CONECT 791 783 790 +CONECT 790 791 788 +CONECT 787 788 +CONECT 789 788 +CONECT 792 788 +CONECT 788 790 789 787 792 +CONECT 796 795 498 +CONECT 795 796 793 +CONECT 794 793 +CONECT 797 793 +CONECT 793 797 794 795 801 +CONECT 801 800 793 +CONECT 800 798 801 +CONECT 799 798 +CONECT 802 798 +CONECT 798 800 802 799 806 +CONECT 806 798 805 +CONECT 805 803 806 +CONECT 804 803 +CONECT 807 803 +CONECT 803 805 807 804 811 +CONECT 811 810 803 +CONECT 810 808 811 +CONECT 809 808 +CONECT 808 810 809 815 958 +CONECT 815 814 808 +CONECT 814 815 812 +CONECT 813 812 +CONECT 816 812 +CONECT 812 820 813 816 814 +CONECT 820 812 819 +CONECT 819 820 817 +CONECT 818 817 +CONECT 821 817 +CONECT 817 821 818 825 819 +CONECT 825 824 817 +CONECT 824 822 825 +CONECT 823 822 +CONECT 822 823 1044 824 830 +CONECT 830 822 829 +CONECT 829 827 830 +CONECT 826 827 +CONECT 828 827 +CONECT 831 827 +CONECT 827 828 831 829 826 +CONECT 835 597 834 +CONECT 834 835 832 +CONECT 833 832 +CONECT 836 832 +CONECT 832 836 834 833 840 +CONECT 840 839 832 +CONECT 839 837 840 +CONECT 838 837 +CONECT 841 837 +CONECT 837 841 839 838 845 +CONECT 845 837 844 +CONECT 844 845 842 +CONECT 843 842 +CONECT 846 842 +CONECT 842 846 844 843 850 +CONECT 850 849 842 +CONECT 849 847 850 +CONECT 848 847 +CONECT 847 849 854 848 979 +CONECT 854 847 853 +CONECT 853 851 854 +CONECT 852 851 +CONECT 855 851 +CONECT 851 852 859 853 855 +CONECT 859 858 851 +CONECT 858 856 859 +CONECT 857 856 +CONECT 860 856 +CONECT 856 858 864 860 857 +CONECT 864 856 863 +CONECT 863 864 861 +CONECT 862 861 +CONECT 861 862 863 869 1055 +CONECT 869 868 861 +CONECT 868 866 869 +CONECT 865 866 +CONECT 867 866 +CONECT 870 866 +CONECT 866 868 867 865 870 +CONECT 874 652 873 +CONECT 873 874 871 +CONECT 872 871 +CONECT 875 871 +CONECT 871 875 873 879 872 +CONECT 879 871 878 +CONECT 878 879 876 +CONECT 877 876 +CONECT 880 876 +CONECT 876 884 877 880 878 +CONECT 884 883 876 +CONECT 883 884 881 +CONECT 882 881 +CONECT 885 881 +CONECT 881 885 890 882 883 +CONECT 890 889 881 +CONECT 889 890 887 +CONECT 886 887 +CONECT 888 887 +CONECT 891 887 +CONECT 887 888 889 891 886 +CONECT 895 691 894 +CONECT 894 892 895 +CONECT 893 892 +CONECT 896 892 +CONECT 892 893 900 896 894 +CONECT 900 892 899 +CONECT 899 900 897 +CONECT 898 897 +CONECT 901 897 +CONECT 897 905 901 899 898 +CONECT 905 904 897 +CONECT 904 905 902 +CONECT 903 902 +CONECT 906 902 +CONECT 902 911 906 903 904 +CONECT 911 902 910 +CONECT 910 911 908 +CONECT 907 908 +CONECT 909 908 +CONECT 912 908 +CONECT 908 912 907 909 910 +CONECT 916 730 915 +CONECT 915 916 913 +CONECT 914 913 +CONECT 917 913 +CONECT 913 915 914 917 921 +CONECT 921 913 920 +CONECT 920 918 921 +CONECT 919 918 +CONECT 922 918 +CONECT 918 922 919 920 926 +CONECT 926 918 925 +CONECT 925 923 926 +CONECT 924 923 +CONECT 927 923 +CONECT 923 932 927 924 925 +CONECT 932 931 923 +CONECT 931 932 929 +CONECT 928 929 +CONECT 930 929 +CONECT 933 929 +CONECT 929 930 931 933 928 +CONECT 937 769 936 +CONECT 936 934 937 +CONECT 935 934 +CONECT 938 934 +CONECT 934 935 942 936 938 +CONECT 942 934 941 +CONECT 941 942 939 +CONECT 940 939 +CONECT 943 939 +CONECT 939 943 940 941 947 +CONECT 947 946 939 +CONECT 946 944 947 +CONECT 945 944 +CONECT 948 944 +CONECT 944 945 953 946 948 +CONECT 953 944 952 +CONECT 952 950 953 +CONECT 949 950 +CONECT 951 950 +CONECT 954 950 +CONECT 950 951 954 952 949 +CONECT 958 957 808 +CONECT 957 958 955 +CONECT 956 955 +CONECT 959 955 +CONECT 955 959 963 956 957 +CONECT 963 955 962 +CONECT 962 963 960 +CONECT 961 960 +CONECT 964 960 +CONECT 960 964 962 968 961 +CONECT 968 967 960 +CONECT 967 965 968 +CONECT 966 965 +CONECT 969 965 +CONECT 965 974 966 967 969 +CONECT 974 965 973 +CONECT 973 971 974 +CONECT 970 971 +CONECT 972 971 +CONECT 975 971 +CONECT 971 970 975 972 973 +CONECT 979 847 978 +CONECT 978 976 979 +CONECT 977 976 +CONECT 980 976 +CONECT 976 977 978 984 980 +CONECT 984 983 976 +CONECT 983 981 984 +CONECT 982 981 +CONECT 985 981 +CONECT 981 989 982 983 985 +CONECT 989 981 988 +CONECT 988 986 989 +CONECT 987 986 +CONECT 990 986 +CONECT 986 990 987 988 995 +CONECT 995 986 994 +CONECT 994 992 995 +CONECT 991 992 +CONECT 993 992 +CONECT 996 992 +CONECT 992 993 996 994 991 +CONECT 1000 666 999 +CONECT 999 997 1000 +CONECT 998 997 +CONECT 1001 997 +CONECT 997 1001 998 1006 999 +CONECT 1006 1005 997 +CONECT 1005 1003 1006 +CONECT 1002 1003 +CONECT 1004 1003 +CONECT 1007 1003 +CONECT 1003 1002 1004 1005 1007 +CONECT 1011 705 1010 +CONECT 1010 1011 1008 +CONECT 1009 1008 +CONECT 1012 1008 +CONECT 1008 1012 1017 1009 1010 +CONECT 1017 1016 1008 +CONECT 1016 1017 1014 +CONECT 1013 1014 +CONECT 1015 1014 +CONECT 1018 1014 +CONECT 1014 1013 1018 1015 1016 +CONECT 1022 744 1021 +CONECT 1021 1022 1019 +CONECT 1020 1019 +CONECT 1023 1019 +CONECT 1019 1020 1021 1023 1028 +CONECT 1028 1019 1027 +CONECT 1027 1025 1028 +CONECT 1024 1025 +CONECT 1026 1025 +CONECT 1029 1025 +CONECT 1025 1029 1024 1026 1027 +CONECT 1033 783 1032 +CONECT 1032 1030 1033 +CONECT 1031 1030 +CONECT 1034 1030 +CONECT 1030 1039 1031 1032 1034 +CONECT 1039 1038 1030 +CONECT 1038 1039 1036 +CONECT 1035 1036 +CONECT 1037 1036 +CONECT 1040 1036 +CONECT 1036 1040 1035 1037 1038 +CONECT 1044 822 1043 +CONECT 1043 1041 1044 +CONECT 1042 1041 +CONECT 1045 1041 +CONECT 1041 1045 1042 1043 1050 +CONECT 1050 1041 1049 +CONECT 1049 1047 1050 +CONECT 1046 1047 +CONECT 1048 1047 +CONECT 1051 1047 +CONECT 1047 1046 1048 1049 1051 +CONECT 1055 861 1054 +CONECT 1054 1052 1055 +CONECT 1053 1052 +CONECT 1056 1052 +CONECT 1052 1053 1054 1056 1061 +CONECT 1061 1052 1060 +CONECT 1060 1058 1061 +CONECT 1057 1058 +CONECT 1059 1058 +CONECT 1062 1058 +CONECT 1058 1057 1059 1060 1062 +END diff --git a/validation_simulations/MD_production_run.mdp b/validation_simulations/MD_production_run.mdp new file mode 100644 index 0000000..fda73ef --- /dev/null +++ b/validation_simulations/MD_production_run.mdp @@ -0,0 +1,46 @@ +title = molecular dynamics +constraints = all-bonds +;define = -DPOSRES + +integrator = md +dt = 0.002 ; ps ! +nsteps = 2500000 ; 5 ns +nstcomm = 10 +nstxout = 0 +nstvout = 0 +nstfout = 0 +nstxout-compressed = 1000 +nstlist = 10 +ns_type = grid +coulombtype = pme +rlist = 1.0 +rcoulomb = 1.0 +rcoulomb_switch = 0.0 +rvdw = 1.0 +rvdw_switch = 1.0 +pme_order = 4 +fourierspacing = 0.12 +; Berendsen temperature coupling is on in two groups +Tcoupl = v-rescale +tau_t = 0.1 0.1 +; MARTYNA, edit the line below here +tc-grps = water non-water +ref_t = 300 300 +; Pressure coupling is on +Pcoupl = Berendsen +tau_p = 0.5 +Pcoupltype = semiisotropic +compressibility = 4.5e-5 4.5e-5 +ref_p = 1.0 1.0 +refcoord-scaling = all +; Generate velocites is on at 300 K. +gen_vel = no +gen_temp = 300.0 +gen_seed = -1 + +; Type of constraint algorithm +constraint-algorithm = lincs + + + + diff --git a/validation_simulations/PEI_hyperbranched_PolyBuild.top b/validation_simulations/PEI_hyperbranched_PolyBuild.top new file mode 100644 index 0000000..674a835 --- /dev/null +++ b/validation_simulations/PEI_hyperbranched_PolyBuild.top @@ -0,0 +1,6999 @@ +; This is a standalone topology file +; +; Created by: +; :-) GROMACS - gmx pdb2gmx, 2022.3 (-: +; +; Executable: /usr/local/gromacs/bin/gmx +; Data prefix: /usr/local/gromacs +; Working dir: REDACTED, RUN IN THE SAME FOLDER AS YOUR PDB FILE +; Command line: +; gmx pdb2gmx -f Hyperbranched.pdb -merge interactive +; Force field was read from current directory or a relative path - path added. +; + +; Include forcefield parameters +#include "./gromos54a7_atb.ff/forcefield.itp" + +[ moleculetype ] +; Name nrexcl +Protein 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 0 ELPS rtp ELPS q +1.0 + 1 NL 0 ELPS N1 1 -0.2 14.0067 + 2 HS14 0 ELPS H1 2 0.3 1.008 + 3 HS14 0 ELPS H2 3 0.3 1.008 + 4 CH2 0 ELPS C2 4 0.3 14.027 + 5 CH2 0 ELPS C1 5 0.45 14.027 + 6 CH3 0 ELPS CS 6 -0.15 15.035 ; qtot 1 +; residue 1 ELPR rtp ELPR q +1.0 + 7 NL 1 ELPR N1 7 -0.2 14.0067 + 8 HS14 1 ELPR H1 8 0.3 1.008 + 9 HS14 1 ELPR H2 9 0.3 1.008 + 10 CH2 1 ELPR C2 10 0.3 14.027 + 11 CH2 1 ELPR C1 11 0.3 14.027 ; qtot 2 +; residue 2 ELPR rtp ELPR q +1.0 + 12 NL 2 ELPR N1 12 -0.2 14.0067 + 13 HS14 2 ELPR H1 13 0.3 1.008 + 14 HS14 2 ELPR H2 14 0.3 1.008 + 15 CH2 2 ELPR C2 15 0.3 14.027 + 16 CH2 2 ELPR C1 16 0.3 14.027 ; qtot 3 +; residue 3 ELPR rtp ELPR q +1.0 + 17 NL 3 ELPR N1 17 -0.2 14.0067 + 18 HS14 3 ELPR H1 18 0.3 1.008 + 19 HS14 3 ELPR H2 19 0.3 1.008 + 20 CH2 3 ELPR C2 20 0.3 14.027 + 21 CH2 3 ELPR C1 21 0.3 14.027 ; qtot 4 +; residue 4 ELPR rtp ELPR q +1.0 + 22 NL 4 ELPR N1 22 -0.2 14.0067 + 23 HS14 4 ELPR H1 23 0.3 1.008 + 24 HS14 4 ELPR H2 24 0.3 1.008 + 25 CH2 4 ELPR C2 25 0.3 14.027 + 26 CH2 4 ELPR C1 26 0.3 14.027 ; qtot 5 +; residue 5 ELPR rtp ELPR q +1.0 + 27 NL 5 ELPR N1 27 -0.2 14.0067 + 28 HS14 5 ELPR H1 28 0.3 1.008 + 29 HS14 5 ELPR H2 29 0.3 1.008 + 30 CH2 5 ELPR C2 30 0.3 14.027 + 31 CH2 5 ELPR C1 31 0.3 14.027 ; qtot 6 +; residue 6 ELPR rtp ELPR q +1.0 + 32 NL 6 ELPR N1 32 -0.2 14.0067 + 33 HS14 6 ELPR H1 33 0.3 1.008 + 34 HS14 6 ELPR H2 34 0.3 1.008 + 35 CH2 6 ELPR C2 35 0.3 14.027 + 36 CH2 6 ELPR C1 36 0.3 14.027 ; qtot 7 +; residue 7 ELPR rtp ELPR q +1.0 + 37 NL 7 ELPR N1 37 -0.2 14.0067 + 38 HS14 7 ELPR H1 38 0.3 1.008 + 39 HS14 7 ELPR H2 39 0.3 1.008 + 40 CH2 7 ELPR C2 40 0.3 14.027 + 41 CH2 7 ELPR C1 41 0.3 14.027 ; qtot 8 +; residue 8 ELPR rtp ELPR q +1.0 + 42 NL 8 ELPR N1 42 -0.2 14.0067 + 43 HS14 8 ELPR H1 43 0.3 1.008 + 44 HS14 8 ELPR H2 44 0.3 1.008 + 45 CH2 8 ELPR C2 45 0.3 14.027 + 46 CH2 8 ELPR C1 46 0.3 14.027 ; qtot 9 +; residue 9 ELPR rtp ELPR q +1.0 + 47 NL 9 ELPR N1 47 -0.2 14.0067 + 48 HS14 9 ELPR H1 48 0.3 1.008 + 49 HS14 9 ELPR H2 49 0.3 1.008 + 50 CH2 9 ELPR C2 50 0.3 14.027 + 51 CH2 9 ELPR C1 51 0.3 14.027 ; qtot 10 +; residue 10 ELPR rtp ELPR q +1.0 + 52 NL 10 ELPR N1 52 -0.2 14.0067 + 53 HS14 10 ELPR H1 53 0.3 1.008 + 54 HS14 10 ELPR H2 54 0.3 1.008 + 55 CH2 10 ELPR C2 55 0.3 14.027 + 56 CH2 10 ELPR C1 56 0.3 14.027 ; qtot 11 +; residue 11 ELPR rtp ELPR q +1.0 + 57 NL 11 ELPR N1 57 -0.2 14.0067 + 58 HS14 11 ELPR H1 58 0.3 1.008 + 59 HS14 11 ELPR H2 59 0.3 1.008 + 60 CH2 11 ELPR C2 60 0.3 14.027 + 61 CH2 11 ELPR C1 61 0.3 14.027 ; qtot 12 +; residue 12 ELPR rtp ELPR q +1.0 + 62 NL 12 ELPR N1 62 -0.2 14.0067 + 63 HS14 12 ELPR H1 63 0.3 1.008 + 64 HS14 12 ELPR H2 64 0.3 1.008 + 65 CH2 12 ELPR C2 65 0.3 14.027 + 66 CH2 12 ELPR C1 66 0.3 14.027 ; qtot 13 +; residue 13 ELPR rtp ELPR q +1.0 + 67 NL 13 ELPR N1 67 -0.2 14.0067 + 68 HS14 13 ELPR H1 68 0.3 1.008 + 69 HS14 13 ELPR H2 69 0.3 1.008 + 70 CH2 13 ELPR C2 70 0.3 14.027 + 71 CH2 13 ELPR C1 71 0.3 14.027 ; qtot 14 +; residue 14 ELPR rtp ELPR q +1.0 + 72 NL 14 ELPR N1 72 -0.2 14.0067 + 73 HS14 14 ELPR H1 73 0.3 1.008 + 74 HS14 14 ELPR H2 74 0.3 1.008 + 75 CH2 14 ELPR C2 75 0.3 14.027 + 76 CH2 14 ELPR C1 76 0.3 14.027 ; qtot 15 +; residue 15 ELPR rtp ELPR q +1.0 + 77 NL 15 ELPR N1 77 -0.2 14.0067 + 78 HS14 15 ELPR H1 78 0.3 1.008 + 79 HS14 15 ELPR H2 79 0.3 1.008 + 80 CH2 15 ELPR C2 80 0.3 14.027 + 81 CH2 15 ELPR C1 81 0.3 14.027 ; qtot 16 +; residue 16 ELPR rtp ELPR q +1.0 + 82 NL 16 ELPR N1 82 -0.2 14.0067 + 83 HS14 16 ELPR H1 83 0.3 1.008 + 84 HS14 16 ELPR H2 84 0.3 1.008 + 85 CH2 16 ELPR C2 85 0.3 14.027 + 86 CH2 16 ELPR C1 86 0.3 14.027 ; qtot 17 +; residue 17 ELPR rtp ELPR q +1.0 + 87 NL 17 ELPR N1 87 -0.2 14.0067 + 88 HS14 17 ELPR H1 88 0.3 1.008 + 89 HS14 17 ELPR H2 89 0.3 1.008 + 90 CH2 17 ELPR C2 90 0.3 14.027 + 91 CH2 17 ELPR C1 91 0.3 14.027 ; qtot 18 +; residue 18 ELPR rtp ELPR q +1.0 + 92 NL 18 ELPR N1 92 -0.2 14.0067 + 93 HS14 18 ELPR H1 93 0.3 1.008 + 94 HS14 18 ELPR H2 94 0.3 1.008 + 95 CH2 18 ELPR C2 95 0.3 14.027 + 96 CH2 18 ELPR C1 96 0.3 14.027 ; qtot 19 +; residue 19 ELPR rtp ELPR q +1.0 + 97 NL 19 ELPR N1 97 -0.2 14.0067 + 98 HS14 19 ELPR H1 98 0.3 1.008 + 99 HS14 19 ELPR H2 99 0.3 1.008 + 100 CH2 19 ELPR C2 100 0.3 14.027 + 101 CH2 19 ELPR C1 101 0.3 14.027 ; qtot 20 +; residue 20 EPBP rtp EPBP q +1.0 + 102 NL 20 EPBP N1 102 -0.2 14.0067 + 103 HS14 20 EPBP H1 103 0.6 1.008 + 104 CH2 20 EPBP C2 104 0.3 14.027 + 105 CH2 20 EPBP C1 105 0.3 14.027 ; qtot 21 +; residue 21 ELPR rtp ELPR q +1.0 + 106 NL 21 ELPR N1 106 -0.2 14.0067 + 107 HS14 21 ELPR H1 107 0.3 1.008 + 108 HS14 21 ELPR H2 108 0.3 1.008 + 109 CH2 21 ELPR C2 109 0.3 14.027 + 110 CH2 21 ELPR C1 110 0.3 14.027 ; qtot 22 +; residue 22 ELPR rtp ELPR q +1.0 + 111 NL 22 ELPR N1 111 -0.2 14.0067 + 112 HS14 22 ELPR H1 112 0.3 1.008 + 113 HS14 22 ELPR H2 113 0.3 1.008 + 114 CH2 22 ELPR C2 114 0.3 14.027 + 115 CH2 22 ELPR C1 115 0.3 14.027 ; qtot 23 +; residue 23 ELPR rtp ELPR q +1.0 + 116 NL 23 ELPR N1 116 -0.2 14.0067 + 117 HS14 23 ELPR H1 117 0.3 1.008 + 118 HS14 23 ELPR H2 118 0.3 1.008 + 119 CH2 23 ELPR C2 119 0.3 14.027 + 120 CH2 23 ELPR C1 120 0.3 14.027 ; qtot 24 +; residue 24 ELPR rtp ELPR q +1.0 + 121 NL 24 ELPR N1 121 -0.2 14.0067 + 122 HS14 24 ELPR H1 122 0.3 1.008 + 123 HS14 24 ELPR H2 123 0.3 1.008 + 124 CH2 24 ELPR C2 124 0.3 14.027 + 125 CH2 24 ELPR C1 125 0.3 14.027 ; qtot 25 +; residue 25 ELPR rtp ELPR q +1.0 + 126 NL 25 ELPR N1 126 -0.2 14.0067 + 127 HS14 25 ELPR H1 127 0.3 1.008 + 128 HS14 25 ELPR H2 128 0.3 1.008 + 129 CH2 25 ELPR C2 129 0.3 14.027 + 130 CH2 25 ELPR C1 130 0.3 14.027 ; qtot 26 +; residue 26 ELPR rtp ELPR q +1.0 + 131 NL 26 ELPR N1 131 -0.2 14.0067 + 132 HS14 26 ELPR H1 132 0.3 1.008 + 133 HS14 26 ELPR H2 133 0.3 1.008 + 134 CH2 26 ELPR C2 134 0.3 14.027 + 135 CH2 26 ELPR C1 135 0.3 14.027 ; qtot 27 +; residue 27 ELPR rtp ELPR q +1.0 + 136 NL 27 ELPR N1 136 -0.2 14.0067 + 137 HS14 27 ELPR H1 137 0.3 1.008 + 138 HS14 27 ELPR H2 138 0.3 1.008 + 139 CH2 27 ELPR C2 139 0.3 14.027 + 140 CH2 27 ELPR C1 140 0.3 14.027 ; qtot 28 +; residue 28 ELPR rtp ELPR q +1.0 + 141 NL 28 ELPR N1 141 -0.2 14.0067 + 142 HS14 28 ELPR H1 142 0.3 1.008 + 143 HS14 28 ELPR H2 143 0.3 1.008 + 144 CH2 28 ELPR C2 144 0.3 14.027 + 145 CH2 28 ELPR C1 145 0.3 14.027 ; qtot 29 +; residue 29 ELPR rtp ELPR q +1.0 + 146 NL 29 ELPR N1 146 -0.2 14.0067 + 147 HS14 29 ELPR H1 147 0.3 1.008 + 148 HS14 29 ELPR H2 148 0.3 1.008 + 149 CH2 29 ELPR C2 149 0.3 14.027 + 150 CH2 29 ELPR C1 150 0.3 14.027 ; qtot 30 +; residue 30 ELPR rtp ELPR q +1.0 + 151 NL 30 ELPR N1 151 -0.2 14.0067 + 152 HS14 30 ELPR H1 152 0.3 1.008 + 153 HS14 30 ELPR H2 153 0.3 1.008 + 154 CH2 30 ELPR C2 154 0.3 14.027 + 155 CH2 30 ELPR C1 155 0.3 14.027 ; qtot 31 +; residue 31 ELPR rtp ELPR q +1.0 + 156 NL 31 ELPR N1 156 -0.2 14.0067 + 157 HS14 31 ELPR H1 157 0.3 1.008 + 158 HS14 31 ELPR H2 158 0.3 1.008 + 159 CH2 31 ELPR C2 159 0.3 14.027 + 160 CH2 31 ELPR C1 160 0.3 14.027 ; qtot 32 +; residue 32 ELPR rtp ELPR q +1.0 + 161 NL 32 ELPR N1 161 -0.2 14.0067 + 162 HS14 32 ELPR H1 162 0.3 1.008 + 163 HS14 32 ELPR H2 163 0.3 1.008 + 164 CH2 32 ELPR C2 164 0.3 14.027 + 165 CH2 32 ELPR C1 165 0.3 14.027 ; qtot 33 +; residue 33 ELPR rtp ELPR q +1.0 + 166 NL 33 ELPR N1 166 -0.2 14.0067 + 167 HS14 33 ELPR H1 167 0.3 1.008 + 168 HS14 33 ELPR H2 168 0.3 1.008 + 169 CH2 33 ELPR C2 169 0.3 14.027 + 170 CH2 33 ELPR C1 170 0.3 14.027 ; qtot 34 +; residue 34 ELPR rtp ELPR q +1.0 + 171 NL 34 ELPR N1 171 -0.2 14.0067 + 172 HS14 34 ELPR H1 172 0.3 1.008 + 173 HS14 34 ELPR H2 173 0.3 1.008 + 174 CH2 34 ELPR C2 174 0.3 14.027 + 175 CH2 34 ELPR C1 175 0.3 14.027 ; qtot 35 +; residue 35 ELPR rtp ELPR q +1.0 + 176 NL 35 ELPR N1 176 -0.2 14.0067 + 177 HS14 35 ELPR H1 177 0.3 1.008 + 178 HS14 35 ELPR H2 178 0.3 1.008 + 179 CH2 35 ELPR C2 179 0.3 14.027 + 180 CH2 35 ELPR C1 180 0.3 14.027 ; qtot 36 +; residue 36 ELPR rtp ELPR q +1.0 + 181 NL 36 ELPR N1 181 -0.2 14.0067 + 182 HS14 36 ELPR H1 182 0.3 1.008 + 183 HS14 36 ELPR H2 183 0.3 1.008 + 184 CH2 36 ELPR C2 184 0.3 14.027 + 185 CH2 36 ELPR C1 185 0.3 14.027 ; qtot 37 +; residue 37 ELPR rtp ELPR q +1.0 + 186 NL 37 ELPR N1 186 -0.2 14.0067 + 187 HS14 37 ELPR H1 187 0.3 1.008 + 188 HS14 37 ELPR H2 188 0.3 1.008 + 189 CH2 37 ELPR C2 189 0.3 14.027 + 190 CH2 37 ELPR C1 190 0.3 14.027 ; qtot 38 +; residue 38 ELPR rtp ELPR q +1.0 + 191 NL 38 ELPR N1 191 -0.2 14.0067 + 192 HS14 38 ELPR H1 192 0.3 1.008 + 193 HS14 38 ELPR H2 193 0.3 1.008 + 194 CH2 38 ELPR C2 194 0.3 14.027 + 195 CH2 38 ELPR C1 195 0.3 14.027 ; qtot 39 +; residue 39 ELPR rtp ELPR q +1.0 + 196 NL 39 ELPR N1 196 -0.2 14.0067 + 197 HS14 39 ELPR H1 197 0.3 1.008 + 198 HS14 39 ELPR H2 198 0.3 1.008 + 199 CH2 39 ELPR C2 199 0.3 14.027 + 200 CH2 39 ELPR C1 200 0.3 14.027 ; qtot 40 +; residue 40 EPBP rtp EPBP q +1.0 + 201 NL 40 EPBP N1 201 -0.2 14.0067 + 202 HS14 40 EPBP H1 202 0.6 1.008 + 203 CH2 40 EPBP C2 203 0.3 14.027 + 204 CH2 40 EPBP C1 204 0.3 14.027 ; qtot 41 +; residue 41 ELPR rtp ELPR q +1.0 + 205 NL 41 ELPR N1 205 -0.2 14.0067 + 206 HS14 41 ELPR H1 206 0.3 1.008 + 207 HS14 41 ELPR H2 207 0.3 1.008 + 208 CH2 41 ELPR C2 208 0.3 14.027 + 209 CH2 41 ELPR C1 209 0.3 14.027 ; qtot 42 +; residue 42 ELPR rtp ELPR q +1.0 + 210 NL 42 ELPR N1 210 -0.2 14.0067 + 211 HS14 42 ELPR H1 211 0.3 1.008 + 212 HS14 42 ELPR H2 212 0.3 1.008 + 213 CH2 42 ELPR C2 213 0.3 14.027 + 214 CH2 42 ELPR C1 214 0.3 14.027 ; qtot 43 +; residue 43 ELPR rtp ELPR q +1.0 + 215 NL 43 ELPR N1 215 -0.2 14.0067 + 216 HS14 43 ELPR H1 216 0.3 1.008 + 217 HS14 43 ELPR H2 217 0.3 1.008 + 218 CH2 43 ELPR C2 218 0.3 14.027 + 219 CH2 43 ELPR C1 219 0.3 14.027 ; qtot 44 +; residue 44 ELPR rtp ELPR q +1.0 + 220 NL 44 ELPR N1 220 -0.2 14.0067 + 221 HS14 44 ELPR H1 221 0.3 1.008 + 222 HS14 44 ELPR H2 222 0.3 1.008 + 223 CH2 44 ELPR C2 223 0.3 14.027 + 224 CH2 44 ELPR C1 224 0.3 14.027 ; qtot 45 +; residue 45 ELPR rtp ELPR q +1.0 + 225 NL 45 ELPR N1 225 -0.2 14.0067 + 226 HS14 45 ELPR H1 226 0.3 1.008 + 227 HS14 45 ELPR H2 227 0.3 1.008 + 228 CH2 45 ELPR C2 228 0.3 14.027 + 229 CH2 45 ELPR C1 229 0.3 14.027 ; qtot 46 +; residue 46 ELPR rtp ELPR q +1.0 + 230 NL 46 ELPR N1 230 -0.2 14.0067 + 231 HS14 46 ELPR H1 231 0.3 1.008 + 232 HS14 46 ELPR H2 232 0.3 1.008 + 233 CH2 46 ELPR C2 233 0.3 14.027 + 234 CH2 46 ELPR C1 234 0.3 14.027 ; qtot 47 +; residue 47 ELPR rtp ELPR q +1.0 + 235 NL 47 ELPR N1 235 -0.2 14.0067 + 236 HS14 47 ELPR H1 236 0.3 1.008 + 237 HS14 47 ELPR H2 237 0.3 1.008 + 238 CH2 47 ELPR C2 238 0.3 14.027 + 239 CH2 47 ELPR C1 239 0.3 14.027 ; qtot 48 +; residue 48 ELPR rtp ELPR q +1.0 + 240 NL 48 ELPR N1 240 -0.2 14.0067 + 241 HS14 48 ELPR H1 241 0.3 1.008 + 242 HS14 48 ELPR H2 242 0.3 1.008 + 243 CH2 48 ELPR C2 243 0.3 14.027 + 244 CH2 48 ELPR C1 244 0.3 14.027 ; qtot 49 +; residue 49 ELPR rtp ELPR q +1.0 + 245 NL 49 ELPR N1 245 -0.2 14.0067 + 246 HS14 49 ELPR H1 246 0.3 1.008 + 247 HS14 49 ELPR H2 247 0.3 1.008 + 248 CH2 49 ELPR C2 248 0.3 14.027 + 249 CH2 49 ELPR C1 249 0.3 14.027 ; qtot 50 +; residue 50 ELPR rtp ELPR q +1.0 + 250 NL 50 ELPR N1 250 -0.2 14.0067 + 251 HS14 50 ELPR H1 251 0.3 1.008 + 252 HS14 50 ELPR H2 252 0.3 1.008 + 253 CH2 50 ELPR C2 253 0.3 14.027 + 254 CH2 50 ELPR C1 254 0.3 14.027 ; qtot 51 +; residue 51 ELPR rtp ELPR q +1.0 + 255 NL 51 ELPR N1 255 -0.2 14.0067 + 256 HS14 51 ELPR H1 256 0.3 1.008 + 257 HS14 51 ELPR H2 257 0.3 1.008 + 258 CH2 51 ELPR C2 258 0.3 14.027 + 259 CH2 51 ELPR C1 259 0.3 14.027 ; qtot 52 +; residue 52 ELPR rtp ELPR q +1.0 + 260 NL 52 ELPR N1 260 -0.2 14.0067 + 261 HS14 52 ELPR H1 261 0.3 1.008 + 262 HS14 52 ELPR H2 262 0.3 1.008 + 263 CH2 52 ELPR C2 263 0.3 14.027 + 264 CH2 52 ELPR C1 264 0.3 14.027 ; qtot 53 +; residue 53 ELPR rtp ELPR q +1.0 + 265 NL 53 ELPR N1 265 -0.2 14.0067 + 266 HS14 53 ELPR H1 266 0.3 1.008 + 267 HS14 53 ELPR H2 267 0.3 1.008 + 268 CH2 53 ELPR C2 268 0.3 14.027 + 269 CH2 53 ELPR C1 269 0.3 14.027 ; qtot 54 +; residue 54 ELPR rtp ELPR q +1.0 + 270 NL 54 ELPR N1 270 -0.2 14.0067 + 271 HS14 54 ELPR H1 271 0.3 1.008 + 272 HS14 54 ELPR H2 272 0.3 1.008 + 273 CH2 54 ELPR C2 273 0.3 14.027 + 274 CH2 54 ELPR C1 274 0.3 14.027 ; qtot 55 +; residue 55 ELPR rtp ELPR q +1.0 + 275 NL 55 ELPR N1 275 -0.2 14.0067 + 276 HS14 55 ELPR H1 276 0.3 1.008 + 277 HS14 55 ELPR H2 277 0.3 1.008 + 278 CH2 55 ELPR C2 278 0.3 14.027 + 279 CH2 55 ELPR C1 279 0.3 14.027 ; qtot 56 +; residue 56 ELPR rtp ELPR q +1.0 + 280 NL 56 ELPR N1 280 -0.2 14.0067 + 281 HS14 56 ELPR H1 281 0.3 1.008 + 282 HS14 56 ELPR H2 282 0.3 1.008 + 283 CH2 56 ELPR C2 283 0.3 14.027 + 284 CH2 56 ELPR C1 284 0.3 14.027 ; qtot 57 +; residue 57 ELPR rtp ELPR q +1.0 + 285 NL 57 ELPR N1 285 -0.2 14.0067 + 286 HS14 57 ELPR H1 286 0.3 1.008 + 287 HS14 57 ELPR H2 287 0.3 1.008 + 288 CH2 57 ELPR C2 288 0.3 14.027 + 289 CH2 57 ELPR C1 289 0.3 14.027 ; qtot 58 +; residue 58 ELPR rtp ELPR q +1.0 + 290 NL 58 ELPR N1 290 -0.2 14.0067 + 291 HS14 58 ELPR H1 291 0.3 1.008 + 292 HS14 58 ELPR H2 292 0.3 1.008 + 293 CH2 58 ELPR C2 293 0.3 14.027 + 294 CH2 58 ELPR C1 294 0.3 14.027 ; qtot 59 +; residue 59 ELPR rtp ELPR q +1.0 + 295 NL 59 ELPR N1 295 -0.2 14.0067 + 296 HS14 59 ELPR H1 296 0.3 1.008 + 297 HS14 59 ELPR H2 297 0.3 1.008 + 298 CH2 59 ELPR C2 298 0.3 14.027 + 299 CH2 59 ELPR C1 299 0.3 14.027 ; qtot 60 +; residue 60 EPBP rtp EPBP q +1.0 + 300 NL 60 EPBP N1 300 -0.2 14.0067 + 301 HS14 60 EPBP H1 301 0.6 1.008 + 302 CH2 60 EPBP C2 302 0.3 14.027 + 303 CH2 60 EPBP C1 303 0.3 14.027 ; qtot 61 +; residue 61 ELPR rtp ELPR q +1.0 + 304 NL 61 ELPR N1 304 -0.2 14.0067 + 305 HS14 61 ELPR H1 305 0.3 1.008 + 306 HS14 61 ELPR H2 306 0.3 1.008 + 307 CH2 61 ELPR C2 307 0.3 14.027 + 308 CH2 61 ELPR C1 308 0.3 14.027 ; qtot 62 +; residue 62 ELPR rtp ELPR q +1.0 + 309 NL 62 ELPR N1 309 -0.2 14.0067 + 310 HS14 62 ELPR H1 310 0.3 1.008 + 311 HS14 62 ELPR H2 311 0.3 1.008 + 312 CH2 62 ELPR C2 312 0.3 14.027 + 313 CH2 62 ELPR C1 313 0.3 14.027 ; qtot 63 +; residue 63 ELPR rtp ELPR q +1.0 + 314 NL 63 ELPR N1 314 -0.2 14.0067 + 315 HS14 63 ELPR H1 315 0.3 1.008 + 316 HS14 63 ELPR H2 316 0.3 1.008 + 317 CH2 63 ELPR C2 317 0.3 14.027 + 318 CH2 63 ELPR C1 318 0.3 14.027 ; qtot 64 +; residue 64 ELPR rtp ELPR q +1.0 + 319 NL 64 ELPR N1 319 -0.2 14.0067 + 320 HS14 64 ELPR H1 320 0.3 1.008 + 321 HS14 64 ELPR H2 321 0.3 1.008 + 322 CH2 64 ELPR C2 322 0.3 14.027 + 323 CH2 64 ELPR C1 323 0.3 14.027 ; qtot 65 +; residue 65 ELPR rtp ELPR q +1.0 + 324 NL 65 ELPR N1 324 -0.2 14.0067 + 325 HS14 65 ELPR H1 325 0.3 1.008 + 326 HS14 65 ELPR H2 326 0.3 1.008 + 327 CH2 65 ELPR C2 327 0.3 14.027 + 328 CH2 65 ELPR C1 328 0.3 14.027 ; qtot 66 +; residue 66 ELPR rtp ELPR q +1.0 + 329 NL 66 ELPR N1 329 -0.2 14.0067 + 330 HS14 66 ELPR H1 330 0.3 1.008 + 331 HS14 66 ELPR H2 331 0.3 1.008 + 332 CH2 66 ELPR C2 332 0.3 14.027 + 333 CH2 66 ELPR C1 333 0.3 14.027 ; qtot 67 +; residue 67 ELPR rtp ELPR q +1.0 + 334 NL 67 ELPR N1 334 -0.2 14.0067 + 335 HS14 67 ELPR H1 335 0.3 1.008 + 336 HS14 67 ELPR H2 336 0.3 1.008 + 337 CH2 67 ELPR C2 337 0.3 14.027 + 338 CH2 67 ELPR C1 338 0.3 14.027 ; qtot 68 +; residue 68 ELPR rtp ELPR q +1.0 + 339 NL 68 ELPR N1 339 -0.2 14.0067 + 340 HS14 68 ELPR H1 340 0.3 1.008 + 341 HS14 68 ELPR H2 341 0.3 1.008 + 342 CH2 68 ELPR C2 342 0.3 14.027 + 343 CH2 68 ELPR C1 343 0.3 14.027 ; qtot 69 +; residue 69 ELPR rtp ELPR q +1.0 + 344 NL 69 ELPR N1 344 -0.2 14.0067 + 345 HS14 69 ELPR H1 345 0.3 1.008 + 346 HS14 69 ELPR H2 346 0.3 1.008 + 347 CH2 69 ELPR C2 347 0.3 14.027 + 348 CH2 69 ELPR C1 348 0.3 14.027 ; qtot 70 +; residue 70 ELPR rtp ELPR q +1.0 + 349 NL 70 ELPR N1 349 -0.2 14.0067 + 350 HS14 70 ELPR H1 350 0.3 1.008 + 351 HS14 70 ELPR H2 351 0.3 1.008 + 352 CH2 70 ELPR C2 352 0.3 14.027 + 353 CH2 70 ELPR C1 353 0.3 14.027 ; qtot 71 +; residue 71 ELPR rtp ELPR q +1.0 + 354 NL 71 ELPR N1 354 -0.2 14.0067 + 355 HS14 71 ELPR H1 355 0.3 1.008 + 356 HS14 71 ELPR H2 356 0.3 1.008 + 357 CH2 71 ELPR C2 357 0.3 14.027 + 358 CH2 71 ELPR C1 358 0.3 14.027 ; qtot 72 +; residue 72 ELPR rtp ELPR q +1.0 + 359 NL 72 ELPR N1 359 -0.2 14.0067 + 360 HS14 72 ELPR H1 360 0.3 1.008 + 361 HS14 72 ELPR H2 361 0.3 1.008 + 362 CH2 72 ELPR C2 362 0.3 14.027 + 363 CH2 72 ELPR C1 363 0.3 14.027 ; qtot 73 +; residue 73 ELPR rtp ELPR q +1.0 + 364 NL 73 ELPR N1 364 -0.2 14.0067 + 365 HS14 73 ELPR H1 365 0.3 1.008 + 366 HS14 73 ELPR H2 366 0.3 1.008 + 367 CH2 73 ELPR C2 367 0.3 14.027 + 368 CH2 73 ELPR C1 368 0.3 14.027 ; qtot 74 +; residue 74 ELPR rtp ELPR q +1.0 + 369 NL 74 ELPR N1 369 -0.2 14.0067 + 370 HS14 74 ELPR H1 370 0.3 1.008 + 371 HS14 74 ELPR H2 371 0.3 1.008 + 372 CH2 74 ELPR C2 372 0.3 14.027 + 373 CH2 74 ELPR C1 373 0.3 14.027 ; qtot 75 +; residue 75 ELPR rtp ELPR q +1.0 + 374 NL 75 ELPR N1 374 -0.2 14.0067 + 375 HS14 75 ELPR H1 375 0.3 1.008 + 376 HS14 75 ELPR H2 376 0.3 1.008 + 377 CH2 75 ELPR C2 377 0.3 14.027 + 378 CH2 75 ELPR C1 378 0.3 14.027 ; qtot 76 +; residue 76 ELPR rtp ELPR q +1.0 + 379 NL 76 ELPR N1 379 -0.2 14.0067 + 380 HS14 76 ELPR H1 380 0.3 1.008 + 381 HS14 76 ELPR H2 381 0.3 1.008 + 382 CH2 76 ELPR C2 382 0.3 14.027 + 383 CH2 76 ELPR C1 383 0.3 14.027 ; qtot 77 +; residue 77 ELPR rtp ELPR q +1.0 + 384 NL 77 ELPR N1 384 -0.2 14.0067 + 385 HS14 77 ELPR H1 385 0.3 1.008 + 386 HS14 77 ELPR H2 386 0.3 1.008 + 387 CH2 77 ELPR C2 387 0.3 14.027 + 388 CH2 77 ELPR C1 388 0.3 14.027 ; qtot 78 +; residue 78 ELPR rtp ELPR q +1.0 + 389 NL 78 ELPR N1 389 -0.2 14.0067 + 390 HS14 78 ELPR H1 390 0.3 1.008 + 391 HS14 78 ELPR H2 391 0.3 1.008 + 392 CH2 78 ELPR C2 392 0.3 14.027 + 393 CH2 78 ELPR C1 393 0.3 14.027 ; qtot 79 +; residue 79 ELPR rtp ELPR q +1.0 + 394 NL 79 ELPR N1 394 -0.2 14.0067 + 395 HS14 79 ELPR H1 395 0.3 1.008 + 396 HS14 79 ELPR H2 396 0.3 1.008 + 397 CH2 79 ELPR C2 397 0.3 14.027 + 398 CH2 79 ELPR C1 398 0.3 14.027 ; qtot 80 +; residue 80 EPBP rtp EPBP q +1.0 + 399 NL 80 EPBP N1 399 -0.2 14.0067 + 400 HS14 80 EPBP H1 400 0.6 1.008 + 401 CH2 80 EPBP C2 401 0.3 14.027 + 402 CH2 80 EPBP C1 402 0.3 14.027 ; qtot 81 +; residue 81 ELPR rtp ELPR q +1.0 + 403 NL 81 ELPR N1 403 -0.2 14.0067 + 404 HS14 81 ELPR H1 404 0.3 1.008 + 405 HS14 81 ELPR H2 405 0.3 1.008 + 406 CH2 81 ELPR C2 406 0.3 14.027 + 407 CH2 81 ELPR C1 407 0.3 14.027 ; qtot 82 +; residue 82 ELPR rtp ELPR q +1.0 + 408 NL 82 ELPR N1 408 -0.2 14.0067 + 409 HS14 82 ELPR H1 409 0.3 1.008 + 410 HS14 82 ELPR H2 410 0.3 1.008 + 411 CH2 82 ELPR C2 411 0.3 14.027 + 412 CH2 82 ELPR C1 412 0.3 14.027 ; qtot 83 +; residue 83 ELPR rtp ELPR q +1.0 + 413 NL 83 ELPR N1 413 -0.2 14.0067 + 414 HS14 83 ELPR H1 414 0.3 1.008 + 415 HS14 83 ELPR H2 415 0.3 1.008 + 416 CH2 83 ELPR C2 416 0.3 14.027 + 417 CH2 83 ELPR C1 417 0.3 14.027 ; qtot 84 +; residue 84 ELPR rtp ELPR q +1.0 + 418 NL 84 ELPR N1 418 -0.2 14.0067 + 419 HS14 84 ELPR H1 419 0.3 1.008 + 420 HS14 84 ELPR H2 420 0.3 1.008 + 421 CH2 84 ELPR C2 421 0.3 14.027 + 422 CH2 84 ELPR C1 422 0.3 14.027 ; qtot 85 +; residue 85 ELPR rtp ELPR q +1.0 + 423 NL 85 ELPR N1 423 -0.2 14.0067 + 424 HS14 85 ELPR H1 424 0.3 1.008 + 425 HS14 85 ELPR H2 425 0.3 1.008 + 426 CH2 85 ELPR C2 426 0.3 14.027 + 427 CH2 85 ELPR C1 427 0.3 14.027 ; qtot 86 +; residue 86 ELPR rtp ELPR q +1.0 + 428 NL 86 ELPR N1 428 -0.2 14.0067 + 429 HS14 86 ELPR H1 429 0.3 1.008 + 430 HS14 86 ELPR H2 430 0.3 1.008 + 431 CH2 86 ELPR C2 431 0.3 14.027 + 432 CH2 86 ELPR C1 432 0.3 14.027 ; qtot 87 +; residue 87 ELPR rtp ELPR q +1.0 + 433 NL 87 ELPR N1 433 -0.2 14.0067 + 434 HS14 87 ELPR H1 434 0.3 1.008 + 435 HS14 87 ELPR H2 435 0.3 1.008 + 436 CH2 87 ELPR C2 436 0.3 14.027 + 437 CH2 87 ELPR C1 437 0.3 14.027 ; qtot 88 +; residue 88 ELPR rtp ELPR q +1.0 + 438 NL 88 ELPR N1 438 -0.2 14.0067 + 439 HS14 88 ELPR H1 439 0.3 1.008 + 440 HS14 88 ELPR H2 440 0.3 1.008 + 441 CH2 88 ELPR C2 441 0.3 14.027 + 442 CH2 88 ELPR C1 442 0.3 14.027 ; qtot 89 +; residue 89 ELPR rtp ELPR q +1.0 + 443 NL 89 ELPR N1 443 -0.2 14.0067 + 444 HS14 89 ELPR H1 444 0.3 1.008 + 445 HS14 89 ELPR H2 445 0.3 1.008 + 446 CH2 89 ELPR C2 446 0.3 14.027 + 447 CH2 89 ELPR C1 447 0.3 14.027 ; qtot 90 +; residue 90 ELPR rtp ELPR q +1.0 + 448 NL 90 ELPR N1 448 -0.2 14.0067 + 449 HS14 90 ELPR H1 449 0.3 1.008 + 450 HS14 90 ELPR H2 450 0.3 1.008 + 451 CH2 90 ELPR C2 451 0.3 14.027 + 452 CH2 90 ELPR C1 452 0.3 14.027 ; qtot 91 +; residue 91 ELPR rtp ELPR q +1.0 + 453 NL 91 ELPR N1 453 -0.2 14.0067 + 454 HS14 91 ELPR H1 454 0.3 1.008 + 455 HS14 91 ELPR H2 455 0.3 1.008 + 456 CH2 91 ELPR C2 456 0.3 14.027 + 457 CH2 91 ELPR C1 457 0.3 14.027 ; qtot 92 +; residue 92 ELPR rtp ELPR q +1.0 + 458 NL 92 ELPR N1 458 -0.2 14.0067 + 459 HS14 92 ELPR H1 459 0.3 1.008 + 460 HS14 92 ELPR H2 460 0.3 1.008 + 461 CH2 92 ELPR C2 461 0.3 14.027 + 462 CH2 92 ELPR C1 462 0.3 14.027 ; qtot 93 +; residue 93 ELPR rtp ELPR q +1.0 + 463 NL 93 ELPR N1 463 -0.2 14.0067 + 464 HS14 93 ELPR H1 464 0.3 1.008 + 465 HS14 93 ELPR H2 465 0.3 1.008 + 466 CH2 93 ELPR C2 466 0.3 14.027 + 467 CH2 93 ELPR C1 467 0.3 14.027 ; qtot 94 +; residue 94 ELPR rtp ELPR q +1.0 + 468 NL 94 ELPR N1 468 -0.2 14.0067 + 469 HS14 94 ELPR H1 469 0.3 1.008 + 470 HS14 94 ELPR H2 470 0.3 1.008 + 471 CH2 94 ELPR C2 471 0.3 14.027 + 472 CH2 94 ELPR C1 472 0.3 14.027 ; qtot 95 +; residue 95 ELPR rtp ELPR q +1.0 + 473 NL 95 ELPR N1 473 -0.2 14.0067 + 474 HS14 95 ELPR H1 474 0.3 1.008 + 475 HS14 95 ELPR H2 475 0.3 1.008 + 476 CH2 95 ELPR C2 476 0.3 14.027 + 477 CH2 95 ELPR C1 477 0.3 14.027 ; qtot 96 +; residue 96 ELPR rtp ELPR q +1.0 + 478 NL 96 ELPR N1 478 -0.2 14.0067 + 479 HS14 96 ELPR H1 479 0.3 1.008 + 480 HS14 96 ELPR H2 480 0.3 1.008 + 481 CH2 96 ELPR C2 481 0.3 14.027 + 482 CH2 96 ELPR C1 482 0.3 14.027 ; qtot 97 +; residue 97 ELPR rtp ELPR q +1.0 + 483 NL 97 ELPR N1 483 -0.2 14.0067 + 484 HS14 97 ELPR H1 484 0.3 1.008 + 485 HS14 97 ELPR H2 485 0.3 1.008 + 486 CH2 97 ELPR C2 486 0.3 14.027 + 487 CH2 97 ELPR C1 487 0.3 14.027 ; qtot 98 +; residue 98 ELPR rtp ELPR q +1.0 + 488 NL 98 ELPR N1 488 -0.2 14.0067 + 489 HS14 98 ELPR H1 489 0.3 1.008 + 490 HS14 98 ELPR H2 490 0.3 1.008 + 491 CH2 98 ELPR C2 491 0.3 14.027 + 492 CH2 98 ELPR C1 492 0.3 14.027 ; qtot 99 +; residue 99 ELPR rtp ELPR q +1.0 + 493 NL 99 ELPR N1 493 -0.2 14.0067 + 494 HS14 99 ELPR H1 494 0.3 1.008 + 495 HS14 99 ELPR H2 495 0.3 1.008 + 496 CH2 99 ELPR C2 496 0.3 14.027 + 497 CH2 99 ELPR C1 497 0.3 14.027 ; qtot 100 +; residue 100 EPBP rtp EPBP q +1.0 + 498 NL 100 EPBP N1 498 -0.2 14.0067 + 499 HS14 100 EPBP H1 499 0.6 1.008 + 500 CH2 100 EPBP C2 500 0.3 14.027 + 501 CH2 100 EPBP C1 501 0.3 14.027 ; qtot 101 +; residue 101 ELPR rtp ELPR q +1.0 + 502 NL 101 ELPR N1 502 -0.2 14.0067 + 503 HS14 101 ELPR H1 503 0.3 1.008 + 504 HS14 101 ELPR H2 504 0.3 1.008 + 505 CH2 101 ELPR C2 505 0.3 14.027 + 506 CH2 101 ELPR C1 506 0.3 14.027 ; qtot 102 +; residue 102 ELPR rtp ELPR q +1.0 + 507 NL 102 ELPR N1 507 -0.2 14.0067 + 508 HS14 102 ELPR H1 508 0.3 1.008 + 509 HS14 102 ELPR H2 509 0.3 1.008 + 510 CH2 102 ELPR C2 510 0.3 14.027 + 511 CH2 102 ELPR C1 511 0.3 14.027 ; qtot 103 +; residue 103 ELPR rtp ELPR q +1.0 + 512 NL 103 ELPR N1 512 -0.2 14.0067 + 513 HS14 103 ELPR H1 513 0.3 1.008 + 514 HS14 103 ELPR H2 514 0.3 1.008 + 515 CH2 103 ELPR C2 515 0.3 14.027 + 516 CH2 103 ELPR C1 516 0.3 14.027 ; qtot 104 +; residue 104 ELPR rtp ELPR q +1.0 + 517 NL 104 ELPR N1 517 -0.2 14.0067 + 518 HS14 104 ELPR H1 518 0.3 1.008 + 519 HS14 104 ELPR H2 519 0.3 1.008 + 520 CH2 104 ELPR C2 520 0.3 14.027 + 521 CH2 104 ELPR C1 521 0.3 14.027 ; qtot 105 +; residue 105 ELPR rtp ELPR q +1.0 + 522 NL 105 ELPR N1 522 -0.2 14.0067 + 523 HS14 105 ELPR H1 523 0.3 1.008 + 524 HS14 105 ELPR H2 524 0.3 1.008 + 525 CH2 105 ELPR C2 525 0.3 14.027 + 526 CH2 105 ELPR C1 526 0.3 14.027 ; qtot 106 +; residue 106 ELPR rtp ELPR q +1.0 + 527 NL 106 ELPR N1 527 -0.2 14.0067 + 528 HS14 106 ELPR H1 528 0.3 1.008 + 529 HS14 106 ELPR H2 529 0.3 1.008 + 530 CH2 106 ELPR C2 530 0.3 14.027 + 531 CH2 106 ELPR C1 531 0.3 14.027 ; qtot 107 +; residue 107 ELPR rtp ELPR q +1.0 + 532 NL 107 ELPR N1 532 -0.2 14.0067 + 533 HS14 107 ELPR H1 533 0.3 1.008 + 534 HS14 107 ELPR H2 534 0.3 1.008 + 535 CH2 107 ELPR C2 535 0.3 14.027 + 536 CH2 107 ELPR C1 536 0.3 14.027 ; qtot 108 +; residue 108 ELPR rtp ELPR q +1.0 + 537 NL 108 ELPR N1 537 -0.2 14.0067 + 538 HS14 108 ELPR H1 538 0.3 1.008 + 539 HS14 108 ELPR H2 539 0.3 1.008 + 540 CH2 108 ELPR C2 540 0.3 14.027 + 541 CH2 108 ELPR C1 541 0.3 14.027 ; qtot 109 +; residue 109 ELPR rtp ELPR q +1.0 + 542 NL 109 ELPR N1 542 -0.2 14.0067 + 543 HS14 109 ELPR H1 543 0.3 1.008 + 544 HS14 109 ELPR H2 544 0.3 1.008 + 545 CH2 109 ELPR C2 545 0.3 14.027 + 546 CH2 109 ELPR C1 546 0.3 14.027 ; qtot 110 +; residue 110 ELPR rtp ELPR q +1.0 + 547 NL 110 ELPR N1 547 -0.2 14.0067 + 548 HS14 110 ELPR H1 548 0.3 1.008 + 549 HS14 110 ELPR H2 549 0.3 1.008 + 550 CH2 110 ELPR C2 550 0.3 14.027 + 551 CH2 110 ELPR C1 551 0.3 14.027 ; qtot 111 +; residue 111 ELPR rtp ELPR q +1.0 + 552 NL 111 ELPR N1 552 -0.2 14.0067 + 553 HS14 111 ELPR H1 553 0.3 1.008 + 554 HS14 111 ELPR H2 554 0.3 1.008 + 555 CH2 111 ELPR C2 555 0.3 14.027 + 556 CH2 111 ELPR C1 556 0.3 14.027 ; qtot 112 +; residue 112 ELPR rtp ELPR q +1.0 + 557 NL 112 ELPR N1 557 -0.2 14.0067 + 558 HS14 112 ELPR H1 558 0.3 1.008 + 559 HS14 112 ELPR H2 559 0.3 1.008 + 560 CH2 112 ELPR C2 560 0.3 14.027 + 561 CH2 112 ELPR C1 561 0.3 14.027 ; qtot 113 +; residue 113 ELPR rtp ELPR q +1.0 + 562 NL 113 ELPR N1 562 -0.2 14.0067 + 563 HS14 113 ELPR H1 563 0.3 1.008 + 564 HS14 113 ELPR H2 564 0.3 1.008 + 565 CH2 113 ELPR C2 565 0.3 14.027 + 566 CH2 113 ELPR C1 566 0.3 14.027 ; qtot 114 +; residue 114 ELPR rtp ELPR q +1.0 + 567 NL 114 ELPR N1 567 -0.2 14.0067 + 568 HS14 114 ELPR H1 568 0.3 1.008 + 569 HS14 114 ELPR H2 569 0.3 1.008 + 570 CH2 114 ELPR C2 570 0.3 14.027 + 571 CH2 114 ELPR C1 571 0.3 14.027 ; qtot 115 +; residue 115 ELPR rtp ELPR q +1.0 + 572 NL 115 ELPR N1 572 -0.2 14.0067 + 573 HS14 115 ELPR H1 573 0.3 1.008 + 574 HS14 115 ELPR H2 574 0.3 1.008 + 575 CH2 115 ELPR C2 575 0.3 14.027 + 576 CH2 115 ELPR C1 576 0.3 14.027 ; qtot 116 +; residue 116 ELPR rtp ELPR q +1.0 + 577 NL 116 ELPR N1 577 -0.2 14.0067 + 578 HS14 116 ELPR H1 578 0.3 1.008 + 579 HS14 116 ELPR H2 579 0.3 1.008 + 580 CH2 116 ELPR C2 580 0.3 14.027 + 581 CH2 116 ELPR C1 581 0.3 14.027 ; qtot 117 +; residue 117 ELPR rtp ELPR q +1.0 + 582 NL 117 ELPR N1 582 -0.2 14.0067 + 583 HS14 117 ELPR H1 583 0.3 1.008 + 584 HS14 117 ELPR H2 584 0.3 1.008 + 585 CH2 117 ELPR C2 585 0.3 14.027 + 586 CH2 117 ELPR C1 586 0.3 14.027 ; qtot 118 +; residue 118 ELPR rtp ELPR q +1.0 + 587 NL 118 ELPR N1 587 -0.2 14.0067 + 588 HS14 118 ELPR H1 588 0.3 1.008 + 589 HS14 118 ELPR H2 589 0.3 1.008 + 590 CH2 118 ELPR C2 590 0.3 14.027 + 591 CH2 118 ELPR C1 591 0.3 14.027 ; qtot 119 +; residue 119 ELPR rtp ELPR q +1.0 + 592 NL 119 ELPR N1 592 -0.2 14.0067 + 593 HS14 119 ELPR H1 593 0.3 1.008 + 594 HS14 119 ELPR H2 594 0.3 1.008 + 595 CH2 119 ELPR C2 595 0.3 14.027 + 596 CH2 119 ELPR C1 596 0.3 14.027 ; qtot 120 +; residue 120 EPBP rtp EPBP q +1.0 + 597 NL 120 EPBP N1 597 -0.2 14.0067 + 598 HS14 120 EPBP H1 598 0.6 1.008 + 599 CH2 120 EPBP C2 599 0.3 14.027 + 600 CH2 120 EPBP C1 600 0.3 14.027 ; qtot 121 +; residue 121 ELPR rtp ELPR q +1.0 + 601 NL 121 ELPR N1 601 -0.2 14.0067 + 602 HS14 121 ELPR H1 602 0.3 1.008 + 603 HS14 121 ELPR H2 603 0.3 1.008 + 604 CH2 121 ELPR C2 604 0.3 14.027 + 605 CH2 121 ELPR C1 605 0.3 14.027 ; qtot 122 +; residue 122 ELPR rtp ELPR q +1.0 + 606 NL 122 ELPR N1 606 -0.2 14.0067 + 607 HS14 122 ELPR H1 607 0.3 1.008 + 608 HS14 122 ELPR H2 608 0.3 1.008 + 609 CH2 122 ELPR C2 609 0.3 14.027 + 610 CH2 122 ELPR C1 610 0.3 14.027 ; qtot 123 +; residue 123 ELPR rtp ELPR q +1.0 + 611 NL 123 ELPR N1 611 -0.2 14.0067 + 612 HS14 123 ELPR H1 612 0.3 1.008 + 613 HS14 123 ELPR H2 613 0.3 1.008 + 614 CH2 123 ELPR C2 614 0.3 14.027 + 615 CH2 123 ELPR C1 615 0.3 14.027 ; qtot 124 +; residue 124 ELPR rtp ELPR q +1.0 + 616 NL 124 ELPR N1 616 -0.2 14.0067 + 617 HS14 124 ELPR H1 617 0.3 1.008 + 618 HS14 124 ELPR H2 618 0.3 1.008 + 619 CH2 124 ELPR C2 619 0.3 14.027 + 620 CH2 124 ELPR C1 620 0.3 14.027 ; qtot 125 +; residue 125 ELPR rtp ELPR q +1.0 + 621 NL 125 ELPR N1 621 -0.2 14.0067 + 622 HS14 125 ELPR H1 622 0.3 1.008 + 623 HS14 125 ELPR H2 623 0.3 1.008 + 624 CH2 125 ELPR C2 624 0.3 14.027 + 625 CH2 125 ELPR C1 625 0.3 14.027 ; qtot 126 +; residue 126 ELPR rtp ELPR q +1.0 + 626 NL 126 ELPR N1 626 -0.2 14.0067 + 627 HS14 126 ELPR H1 627 0.3 1.008 + 628 HS14 126 ELPR H2 628 0.3 1.008 + 629 CH2 126 ELPR C2 629 0.3 14.027 + 630 CH2 126 ELPR C1 630 0.3 14.027 ; qtot 127 +; residue 127 ELPR rtp ELPR q +1.0 + 631 NL 127 ELPR N1 631 -0.2 14.0067 + 632 CH3 127 ELPR C 631 0 15.035 + 633 HS14 127 ELPR H1 632 0.3 1.008 + 634 HS14 127 ELPR H2 633 0.3 1.008 + 635 CH2 127 ELPR C2 634 0.3 14.027 + 636 CH2 127 ELPR C1 635 0.3 14.027 ; qtot 128 +; residue 128 EBPB rtp EBPB q +1.0 + 637 NL 128 EBPB N1 636 -0.2 14.0067 + 638 HS14 128 EBPB H1 637 0.3 1.008 + 639 HS14 128 EBPB H2 638 0.3 1.008 + 640 CH2 128 EBPB C2 639 0.3 14.027 + 641 CH2 128 EBPB C1 640 0.3 14.027 ; qtot 129 +; residue 129 ELPR rtp ELPR q +1.0 + 642 NL 129 ELPR N1 641 -0.2 14.0067 + 643 HS14 129 ELPR H1 642 0.3 1.008 + 644 HS14 129 ELPR H2 643 0.3 1.008 + 645 CH2 129 ELPR C2 644 0.3 14.027 + 646 CH2 129 ELPR C1 645 0.3 14.027 ; qtot 130 +; residue 130 ELPR rtp ELPR q +1.0 + 647 NL 130 ELPR N1 646 -0.2 14.0067 + 648 HS14 130 ELPR H1 647 0.3 1.008 + 649 HS14 130 ELPR H2 648 0.3 1.008 + 650 CH2 130 ELPR C2 649 0.3 14.027 + 651 CH2 130 ELPR C1 650 0.3 14.027 ; qtot 131 +; residue 131 EPBP rtp EPBP q +1.0 + 652 NL 131 EPBP N1 651 -0.2 14.0067 + 653 HS14 131 EPBP H1 652 0.6 1.008 + 654 CH2 131 EPBP C2 653 0.3 14.027 + 655 CH2 131 EPBP C1 654 0.3 14.027 ; qtot 132 +; residue 132 ELPR rtp ELPR q +1.0 + 656 NL 132 ELPR N1 655 -0.2 14.0067 + 657 HS14 132 ELPR H1 656 0.3 1.008 + 658 HS14 132 ELPR H2 657 0.3 1.008 + 659 CH2 132 ELPR C2 658 0.3 14.027 + 660 CH2 132 ELPR C1 659 0.3 14.027 ; qtot 133 +; residue 133 ELPR rtp ELPR q +1.0 + 661 NL 133 ELPR N1 660 -0.2 14.0067 + 662 HS14 133 ELPR H1 661 0.3 1.008 + 663 HS14 133 ELPR H2 662 0.3 1.008 + 664 CH2 133 ELPR C2 663 0.3 14.027 + 665 CH2 133 ELPR C1 664 0.3 14.027 ; qtot 134 +; residue 134 EPBP rtp EPBP q +1.0 + 666 NL 134 EPBP N1 665 -0.2 14.0067 + 667 HS14 134 EPBP H1 666 0.6 1.008 + 668 CH2 134 EPBP C2 667 0.3 14.027 + 669 CH2 134 EPBP C1 668 0.3 14.027 ; qtot 135 +; residue 135 ELPR rtp ELPR q +1.0 + 670 NL 135 ELPR N1 669 -0.2 14.0067 + 671 CH3 135 ELPR C 669 0 15.035 + 672 HS14 135 ELPR H1 670 0.3 1.008 + 673 HS14 135 ELPR H2 671 0.3 1.008 + 674 CH2 135 ELPR C2 672 0.3 14.027 + 675 CH2 135 ELPR C1 673 0.3 14.027 ; qtot 136 +; residue 136 EBPB rtp EBPB q +1.0 + 676 NL 136 EBPB N1 674 -0.2 14.0067 + 677 HS14 136 EBPB H1 675 0.3 1.008 + 678 HS14 136 EBPB H2 676 0.3 1.008 + 679 CH2 136 EBPB C2 677 0.3 14.027 + 680 CH2 136 EBPB C1 678 0.3 14.027 ; qtot 137 +; residue 137 ELPR rtp ELPR q +1.0 + 681 NL 137 ELPR N1 679 -0.2 14.0067 + 682 HS14 137 ELPR H1 680 0.3 1.008 + 683 HS14 137 ELPR H2 681 0.3 1.008 + 684 CH2 137 ELPR C2 682 0.3 14.027 + 685 CH2 137 ELPR C1 683 0.3 14.027 ; qtot 138 +; residue 138 ELPR rtp ELPR q +1.0 + 686 NL 138 ELPR N1 684 -0.2 14.0067 + 687 HS14 138 ELPR H1 685 0.3 1.008 + 688 HS14 138 ELPR H2 686 0.3 1.008 + 689 CH2 138 ELPR C2 687 0.3 14.027 + 690 CH2 138 ELPR C1 688 0.3 14.027 ; qtot 139 +; residue 139 EPBP rtp EPBP q +1.0 + 691 NL 139 EPBP N1 689 -0.2 14.0067 + 692 HS14 139 EPBP H1 690 0.6 1.008 + 693 CH2 139 EPBP C2 691 0.3 14.027 + 694 CH2 139 EPBP C1 692 0.3 14.027 ; qtot 140 +; residue 140 ELPR rtp ELPR q +1.0 + 695 NL 140 ELPR N1 693 -0.2 14.0067 + 696 HS14 140 ELPR H1 694 0.3 1.008 + 697 HS14 140 ELPR H2 695 0.3 1.008 + 698 CH2 140 ELPR C2 696 0.3 14.027 + 699 CH2 140 ELPR C1 697 0.3 14.027 ; qtot 141 +; residue 141 ELPR rtp ELPR q +1.0 + 700 NL 141 ELPR N1 698 -0.2 14.0067 + 701 HS14 141 ELPR H1 699 0.3 1.008 + 702 HS14 141 ELPR H2 700 0.3 1.008 + 703 CH2 141 ELPR C2 701 0.3 14.027 + 704 CH2 141 ELPR C1 702 0.3 14.027 ; qtot 142 +; residue 142 EPBP rtp EPBP q +1.0 + 705 NL 142 EPBP N1 703 -0.2 14.0067 + 706 HS14 142 EPBP H1 704 0.6 1.008 + 707 CH2 142 EPBP C2 705 0.3 14.027 + 708 CH2 142 EPBP C1 706 0.3 14.027 ; qtot 143 +; residue 143 ELPR rtp ELPR q +1.0 + 709 NL 143 ELPR N1 707 -0.2 14.0067 + 710 CH3 143 ELPR C 707 0 15.035 + 711 HS14 143 ELPR H1 708 0.3 1.008 + 712 HS14 143 ELPR H2 709 0.3 1.008 + 713 CH2 143 ELPR C2 710 0.3 14.027 + 714 CH2 143 ELPR C1 711 0.3 14.027 ; qtot 144 +; residue 144 EBPB rtp EBPB q +1.0 + 715 NL 144 EBPB N1 712 -0.2 14.0067 + 716 HS14 144 EBPB H1 713 0.3 1.008 + 717 HS14 144 EBPB H2 714 0.3 1.008 + 718 CH2 144 EBPB C2 715 0.3 14.027 + 719 CH2 144 EBPB C1 716 0.3 14.027 ; qtot 145 +; residue 145 ELPR rtp ELPR q +1.0 + 720 NL 145 ELPR N1 717 -0.2 14.0067 + 721 HS14 145 ELPR H1 718 0.3 1.008 + 722 HS14 145 ELPR H2 719 0.3 1.008 + 723 CH2 145 ELPR C2 720 0.3 14.027 + 724 CH2 145 ELPR C1 721 0.3 14.027 ; qtot 146 +; residue 146 ELPR rtp ELPR q +1.0 + 725 NL 146 ELPR N1 722 -0.2 14.0067 + 726 HS14 146 ELPR H1 723 0.3 1.008 + 727 HS14 146 ELPR H2 724 0.3 1.008 + 728 CH2 146 ELPR C2 725 0.3 14.027 + 729 CH2 146 ELPR C1 726 0.3 14.027 ; qtot 147 +; residue 147 EPBP rtp EPBP q +1.0 + 730 NL 147 EPBP N1 727 -0.2 14.0067 + 731 HS14 147 EPBP H1 728 0.6 1.008 + 732 CH2 147 EPBP C2 729 0.3 14.027 + 733 CH2 147 EPBP C1 730 0.3 14.027 ; qtot 148 +; residue 148 ELPR rtp ELPR q +1.0 + 734 NL 148 ELPR N1 731 -0.2 14.0067 + 735 HS14 148 ELPR H1 732 0.3 1.008 + 736 HS14 148 ELPR H2 733 0.3 1.008 + 737 CH2 148 ELPR C2 734 0.3 14.027 + 738 CH2 148 ELPR C1 735 0.3 14.027 ; qtot 149 +; residue 149 ELPR rtp ELPR q +1.0 + 739 NL 149 ELPR N1 736 -0.2 14.0067 + 740 HS14 149 ELPR H1 737 0.3 1.008 + 741 HS14 149 ELPR H2 738 0.3 1.008 + 742 CH2 149 ELPR C2 739 0.3 14.027 + 743 CH2 149 ELPR C1 740 0.3 14.027 ; qtot 150 +; residue 150 EPBP rtp EPBP q +1.0 + 744 NL 150 EPBP N1 741 -0.2 14.0067 + 745 HS14 150 EPBP H1 742 0.6 1.008 + 746 CH2 150 EPBP C2 743 0.3 14.027 + 747 CH2 150 EPBP C1 744 0.3 14.027 ; qtot 151 +; residue 151 ELPR rtp ELPR q +1.0 + 748 NL 151 ELPR N1 745 -0.2 14.0067 + 749 CH3 151 ELPR C 745 0 15.035 + 750 HS14 151 ELPR H1 746 0.3 1.008 + 751 HS14 151 ELPR H2 747 0.3 1.008 + 752 CH2 151 ELPR C2 748 0.3 14.027 + 753 CH2 151 ELPR C1 749 0.3 14.027 ; qtot 152 +; residue 152 EBPB rtp EBPB q +1.0 + 754 NL 152 EBPB N1 750 -0.2 14.0067 + 755 HS14 152 EBPB H1 751 0.3 1.008 + 756 HS14 152 EBPB H2 752 0.3 1.008 + 757 CH2 152 EBPB C2 753 0.3 14.027 + 758 CH2 152 EBPB C1 754 0.3 14.027 ; qtot 153 +; residue 153 ELPR rtp ELPR q +1.0 + 759 NL 153 ELPR N1 755 -0.2 14.0067 + 760 HS14 153 ELPR H1 756 0.3 1.008 + 761 HS14 153 ELPR H2 757 0.3 1.008 + 762 CH2 153 ELPR C2 758 0.3 14.027 + 763 CH2 153 ELPR C1 759 0.3 14.027 ; qtot 154 +; residue 154 ELPR rtp ELPR q +1.0 + 764 NL 154 ELPR N1 760 -0.2 14.0067 + 765 HS14 154 ELPR H1 761 0.3 1.008 + 766 HS14 154 ELPR H2 762 0.3 1.008 + 767 CH2 154 ELPR C2 763 0.3 14.027 + 768 CH2 154 ELPR C1 764 0.3 14.027 ; qtot 155 +; residue 155 EPBP rtp EPBP q +1.0 + 769 NL 155 EPBP N1 765 -0.2 14.0067 + 770 HS14 155 EPBP H1 766 0.6 1.008 + 771 CH2 155 EPBP C2 767 0.3 14.027 + 772 CH2 155 EPBP C1 768 0.3 14.027 ; qtot 156 +; residue 156 ELPR rtp ELPR q +1.0 + 773 NL 156 ELPR N1 769 -0.2 14.0067 + 774 HS14 156 ELPR H1 770 0.3 1.008 + 775 HS14 156 ELPR H2 771 0.3 1.008 + 776 CH2 156 ELPR C2 772 0.3 14.027 + 777 CH2 156 ELPR C1 773 0.3 14.027 ; qtot 157 +; residue 157 ELPR rtp ELPR q +1.0 + 778 NL 157 ELPR N1 774 -0.2 14.0067 + 779 HS14 157 ELPR H1 775 0.3 1.008 + 780 HS14 157 ELPR H2 776 0.3 1.008 + 781 CH2 157 ELPR C2 777 0.3 14.027 + 782 CH2 157 ELPR C1 778 0.3 14.027 ; qtot 158 +; residue 158 EPBP rtp EPBP q +1.0 + 783 NL 158 EPBP N1 779 -0.2 14.0067 + 784 HS14 158 EPBP H1 780 0.6 1.008 + 785 CH2 158 EPBP C2 781 0.3 14.027 + 786 CH2 158 EPBP C1 782 0.3 14.027 ; qtot 159 +; residue 159 ELPR rtp ELPR q +1.0 + 787 NL 159 ELPR N1 783 -0.2 14.0067 + 788 CH3 159 ELPR C 783 0 15.035 + 789 HS14 159 ELPR H1 784 0.3 1.008 + 790 HS14 159 ELPR H2 785 0.3 1.008 + 791 CH2 159 ELPR C2 786 0.3 14.027 + 792 CH2 159 ELPR C1 787 0.3 14.027 ; qtot 160 +; residue 160 EBPB rtp EBPB q +1.0 + 793 NL 160 EBPB N1 788 -0.2 14.0067 + 794 HS14 160 EBPB H1 789 0.3 1.008 + 795 HS14 160 EBPB H2 790 0.3 1.008 + 796 CH2 160 EBPB C2 791 0.3 14.027 + 797 CH2 160 EBPB C1 792 0.3 14.027 ; qtot 161 +; residue 161 ELPR rtp ELPR q +1.0 + 798 NL 161 ELPR N1 793 -0.2 14.0067 + 799 HS14 161 ELPR H1 794 0.3 1.008 + 800 HS14 161 ELPR H2 795 0.3 1.008 + 801 CH2 161 ELPR C2 796 0.3 14.027 + 802 CH2 161 ELPR C1 797 0.3 14.027 ; qtot 162 +; residue 162 ELPR rtp ELPR q +1.0 + 803 NL 162 ELPR N1 798 -0.2 14.0067 + 804 HS14 162 ELPR H1 799 0.3 1.008 + 805 HS14 162 ELPR H2 800 0.3 1.008 + 806 CH2 162 ELPR C2 801 0.3 14.027 + 807 CH2 162 ELPR C1 802 0.3 14.027 ; qtot 163 +; residue 163 EPBP rtp EPBP q +1.0 + 808 NL 163 EPBP N1 803 -0.2 14.0067 + 809 HS14 163 EPBP H1 804 0.6 1.008 + 810 CH2 163 EPBP C2 805 0.3 14.027 + 811 CH2 163 EPBP C1 806 0.3 14.027 ; qtot 164 +; residue 164 ELPR rtp ELPR q +1.0 + 812 NL 164 ELPR N1 807 -0.2 14.0067 + 813 HS14 164 ELPR H1 808 0.3 1.008 + 814 HS14 164 ELPR H2 809 0.3 1.008 + 815 CH2 164 ELPR C2 810 0.3 14.027 + 816 CH2 164 ELPR C1 811 0.3 14.027 ; qtot 165 +; residue 165 ELPR rtp ELPR q +1.0 + 817 NL 165 ELPR N1 812 -0.2 14.0067 + 818 HS14 165 ELPR H1 813 0.3 1.008 + 819 HS14 165 ELPR H2 814 0.3 1.008 + 820 CH2 165 ELPR C2 815 0.3 14.027 + 821 CH2 165 ELPR C1 816 0.3 14.027 ; qtot 166 +; residue 166 EPBP rtp EPBP q +1.0 + 822 NL 166 EPBP N1 817 -0.2 14.0067 + 823 HS14 166 EPBP H1 818 0.6 1.008 + 824 CH2 166 EPBP C2 819 0.3 14.027 + 825 CH2 166 EPBP C1 820 0.3 14.027 ; qtot 167 +; residue 167 ELPR rtp ELPR q +1.0 + 826 NL 167 ELPR N1 821 -0.2 14.0067 + 827 CH3 167 ELPR C 821 0 15.035 + 828 HS14 167 ELPR H1 822 0.3 1.008 + 829 HS14 167 ELPR H2 823 0.3 1.008 + 830 CH2 167 ELPR C2 824 0.3 14.027 + 831 CH2 167 ELPR C1 825 0.3 14.027 ; qtot 168 +; residue 168 EBPB rtp EBPB q +1.0 + 832 NL 168 EBPB N1 826 -0.2 14.0067 + 833 HS14 168 EBPB H1 827 0.3 1.008 + 834 HS14 168 EBPB H2 828 0.3 1.008 + 835 CH2 168 EBPB C2 829 0.3 14.027 + 836 CH2 168 EBPB C1 830 0.3 14.027 ; qtot 169 +; residue 169 ELPR rtp ELPR q +1.0 + 837 NL 169 ELPR N1 831 -0.2 14.0067 + 838 HS14 169 ELPR H1 832 0.3 1.008 + 839 HS14 169 ELPR H2 833 0.3 1.008 + 840 CH2 169 ELPR C2 834 0.3 14.027 + 841 CH2 169 ELPR C1 835 0.3 14.027 ; qtot 170 +; residue 170 ELPR rtp ELPR q +1.0 + 842 NL 170 ELPR N1 836 -0.2 14.0067 + 843 HS14 170 ELPR H1 837 0.3 1.008 + 844 HS14 170 ELPR H2 838 0.3 1.008 + 845 CH2 170 ELPR C2 839 0.3 14.027 + 846 CH2 170 ELPR C1 840 0.3 14.027 ; qtot 171 +; residue 171 EPBP rtp EPBP q +1.0 + 847 NL 171 EPBP N1 841 -0.2 14.0067 + 848 HS14 171 EPBP H1 842 0.6 1.008 + 849 CH2 171 EPBP C2 843 0.3 14.027 + 850 CH2 171 EPBP C1 844 0.3 14.027 ; qtot 172 +; residue 172 ELPR rtp ELPR q +1.0 + 851 NL 172 ELPR N1 845 -0.2 14.0067 + 852 HS14 172 ELPR H1 846 0.3 1.008 + 853 HS14 172 ELPR H2 847 0.3 1.008 + 854 CH2 172 ELPR C2 848 0.3 14.027 + 855 CH2 172 ELPR C1 849 0.3 14.027 ; qtot 173 +; residue 173 ELPR rtp ELPR q +1.0 + 856 NL 173 ELPR N1 850 -0.2 14.0067 + 857 HS14 173 ELPR H1 851 0.3 1.008 + 858 HS14 173 ELPR H2 852 0.3 1.008 + 859 CH2 173 ELPR C2 853 0.3 14.027 + 860 CH2 173 ELPR C1 854 0.3 14.027 ; qtot 174 +; residue 174 EPBP rtp EPBP q +1.0 + 861 NL 174 EPBP N1 855 -0.2 14.0067 + 862 HS14 174 EPBP H1 856 0.6 1.008 + 863 CH2 174 EPBP C2 857 0.3 14.027 + 864 CH2 174 EPBP C1 858 0.3 14.027 ; qtot 175 +; residue 175 ELPR rtp ELPR q +1.0 + 865 NL 175 ELPR N1 859 -0.2 14.0067 + 866 CH3 175 ELPR C 859 0 15.035 + 867 HS14 175 ELPR H1 860 0.3 1.008 + 868 HS14 175 ELPR H2 861 0.3 1.008 + 869 CH2 175 ELPR C2 862 0.3 14.027 + 870 CH2 175 ELPR C1 863 0.3 14.027 ; qtot 176 +; residue 176 EBPB rtp EBPB q +1.0 + 871 NL 176 EBPB N1 864 -0.2 14.0067 + 872 HS14 176 EBPB H1 865 0.3 1.008 + 873 HS14 176 EBPB H2 866 0.3 1.008 + 874 CH2 176 EBPB C2 867 0.3 14.027 + 875 CH2 176 EBPB C1 868 0.3 14.027 ; qtot 177 +; residue 177 ELPR rtp ELPR q +1.0 + 876 NL 177 ELPR N1 869 -0.2 14.0067 + 877 HS14 177 ELPR H1 870 0.3 1.008 + 878 HS14 177 ELPR H2 871 0.3 1.008 + 879 CH2 177 ELPR C2 872 0.3 14.027 + 880 CH2 177 ELPR C1 873 0.3 14.027 ; qtot 178 +; residue 178 ELPR rtp ELPR q +1.0 + 881 NL 178 ELPR N1 874 -0.2 14.0067 + 882 HS14 178 ELPR H1 875 0.3 1.008 + 883 HS14 178 ELPR H2 876 0.3 1.008 + 884 CH2 178 ELPR C2 877 0.3 14.027 + 885 CH2 178 ELPR C1 878 0.3 14.027 ; qtot 179 +; residue 179 ELPR rtp ELPR q +1.0 + 886 NL 179 ELPR N1 879 -0.2 14.0067 + 887 CH3 179 ELPR C 879 0 15.035 + 888 HS14 179 ELPR H1 880 0.3 1.008 + 889 HS14 179 ELPR H2 881 0.3 1.008 + 890 CH2 179 ELPR C2 882 0.3 14.027 + 891 CH2 179 ELPR C1 883 0.3 14.027 ; qtot 180 +; residue 180 EBPB rtp EBPB q +1.0 + 892 NL 180 EBPB N1 884 -0.2 14.0067 + 893 HS14 180 EBPB H1 885 0.3 1.008 + 894 HS14 180 EBPB H2 886 0.3 1.008 + 895 CH2 180 EBPB C2 887 0.3 14.027 + 896 CH2 180 EBPB C1 888 0.3 14.027 ; qtot 181 +; residue 181 ELPR rtp ELPR q +1.0 + 897 NL 181 ELPR N1 889 -0.2 14.0067 + 898 HS14 181 ELPR H1 890 0.3 1.008 + 899 HS14 181 ELPR H2 891 0.3 1.008 + 900 CH2 181 ELPR C2 892 0.3 14.027 + 901 CH2 181 ELPR C1 893 0.3 14.027 ; qtot 182 +; residue 182 ELPR rtp ELPR q +1.0 + 902 NL 182 ELPR N1 894 -0.2 14.0067 + 903 HS14 182 ELPR H1 895 0.3 1.008 + 904 HS14 182 ELPR H2 896 0.3 1.008 + 905 CH2 182 ELPR C2 897 0.3 14.027 + 906 CH2 182 ELPR C1 898 0.3 14.027 ; qtot 183 +; residue 183 ELPR rtp ELPR q +1.0 + 907 NL 183 ELPR N1 899 -0.2 14.0067 + 908 CH3 183 ELPR C 899 0 15.035 + 909 HS14 183 ELPR H1 900 0.3 1.008 + 910 HS14 183 ELPR H2 901 0.3 1.008 + 911 CH2 183 ELPR C2 902 0.3 14.027 + 912 CH2 183 ELPR C1 903 0.3 14.027 ; qtot 184 +; residue 184 EBPB rtp EBPB q +1.0 + 913 NL 184 EBPB N1 904 -0.2 14.0067 + 914 HS14 184 EBPB H1 905 0.3 1.008 + 915 HS14 184 EBPB H2 906 0.3 1.008 + 916 CH2 184 EBPB C2 907 0.3 14.027 + 917 CH2 184 EBPB C1 908 0.3 14.027 ; qtot 185 +; residue 185 ELPR rtp ELPR q +1.0 + 918 NL 185 ELPR N1 909 -0.2 14.0067 + 919 HS14 185 ELPR H1 910 0.3 1.008 + 920 HS14 185 ELPR H2 911 0.3 1.008 + 921 CH2 185 ELPR C2 912 0.3 14.027 + 922 CH2 185 ELPR C1 913 0.3 14.027 ; qtot 186 +; residue 186 ELPR rtp ELPR q +1.0 + 923 NL 186 ELPR N1 914 -0.2 14.0067 + 924 HS14 186 ELPR H1 915 0.3 1.008 + 925 HS14 186 ELPR H2 916 0.3 1.008 + 926 CH2 186 ELPR C2 917 0.3 14.027 + 927 CH2 186 ELPR C1 918 0.3 14.027 ; qtot 187 +; residue 187 ELPR rtp ELPR q +1.0 + 928 NL 187 ELPR N1 919 -0.2 14.0067 + 929 CH3 187 ELPR C 919 0 15.035 + 930 HS14 187 ELPR H1 920 0.3 1.008 + 931 HS14 187 ELPR H2 921 0.3 1.008 + 932 CH2 187 ELPR C2 922 0.3 14.027 + 933 CH2 187 ELPR C1 923 0.3 14.027 ; qtot 188 +; residue 188 EBPB rtp EBPB q +1.0 + 934 NL 188 EBPB N1 924 -0.2 14.0067 + 935 HS14 188 EBPB H1 925 0.3 1.008 + 936 HS14 188 EBPB H2 926 0.3 1.008 + 937 CH2 188 EBPB C2 927 0.3 14.027 + 938 CH2 188 EBPB C1 928 0.3 14.027 ; qtot 189 +; residue 189 ELPR rtp ELPR q +1.0 + 939 NL 189 ELPR N1 929 -0.2 14.0067 + 940 HS14 189 ELPR H1 930 0.3 1.008 + 941 HS14 189 ELPR H2 931 0.3 1.008 + 942 CH2 189 ELPR C2 932 0.3 14.027 + 943 CH2 189 ELPR C1 933 0.3 14.027 ; qtot 190 +; residue 190 ELPR rtp ELPR q +1.0 + 944 NL 190 ELPR N1 934 -0.2 14.0067 + 945 HS14 190 ELPR H1 935 0.3 1.008 + 946 HS14 190 ELPR H2 936 0.3 1.008 + 947 CH2 190 ELPR C2 937 0.3 14.027 + 948 CH2 190 ELPR C1 938 0.3 14.027 ; qtot 191 +; residue 191 ELPR rtp ELPR q +1.0 + 949 NL 191 ELPR N1 939 -0.2 14.0067 + 950 CH3 191 ELPR C 939 0 15.035 + 951 HS14 191 ELPR H1 940 0.3 1.008 + 952 HS14 191 ELPR H2 941 0.3 1.008 + 953 CH2 191 ELPR C2 942 0.3 14.027 + 954 CH2 191 ELPR C1 943 0.3 14.027 ; qtot 192 +; residue 192 EBPB rtp EBPB q +1.0 + 955 NL 192 EBPB N1 944 -0.2 14.0067 + 956 HS14 192 EBPB H1 945 0.3 1.008 + 957 HS14 192 EBPB H2 946 0.3 1.008 + 958 CH2 192 EBPB C2 947 0.3 14.027 + 959 CH2 192 EBPB C1 948 0.3 14.027 ; qtot 193 +; residue 193 ELPR rtp ELPR q +1.0 + 960 NL 193 ELPR N1 949 -0.2 14.0067 + 961 HS14 193 ELPR H1 950 0.3 1.008 + 962 HS14 193 ELPR H2 951 0.3 1.008 + 963 CH2 193 ELPR C2 952 0.3 14.027 + 964 CH2 193 ELPR C1 953 0.3 14.027 ; qtot 194 +; residue 194 ELPR rtp ELPR q +1.0 + 965 NL 194 ELPR N1 954 -0.2 14.0067 + 966 HS14 194 ELPR H1 955 0.3 1.008 + 967 HS14 194 ELPR H2 956 0.3 1.008 + 968 CH2 194 ELPR C2 957 0.3 14.027 + 969 CH2 194 ELPR C1 958 0.3 14.027 ; qtot 195 +; residue 195 ELPR rtp ELPR q +1.0 + 970 NL 195 ELPR N1 959 -0.2 14.0067 + 971 CH3 195 ELPR C 959 0 15.035 + 972 HS14 195 ELPR H1 960 0.3 1.008 + 973 HS14 195 ELPR H2 961 0.3 1.008 + 974 CH2 195 ELPR C2 962 0.3 14.027 + 975 CH2 195 ELPR C1 963 0.3 14.027 ; qtot 196 +; residue 196 EBPB rtp EBPB q +1.0 + 976 NL 196 EBPB N1 964 -0.2 14.0067 + 977 HS14 196 EBPB H1 965 0.3 1.008 + 978 HS14 196 EBPB H2 966 0.3 1.008 + 979 CH2 196 EBPB C2 967 0.3 14.027 + 980 CH2 196 EBPB C1 968 0.3 14.027 ; qtot 197 +; residue 197 ELPR rtp ELPR q +1.0 + 981 NL 197 ELPR N1 969 -0.2 14.0067 + 982 HS14 197 ELPR H1 970 0.3 1.008 + 983 HS14 197 ELPR H2 971 0.3 1.008 + 984 CH2 197 ELPR C2 972 0.3 14.027 + 985 CH2 197 ELPR C1 973 0.3 14.027 ; qtot 198 +; residue 198 ELPR rtp ELPR q +1.0 + 986 NL 198 ELPR N1 974 -0.2 14.0067 + 987 HS14 198 ELPR H1 975 0.3 1.008 + 988 HS14 198 ELPR H2 976 0.3 1.008 + 989 CH2 198 ELPR C2 977 0.3 14.027 + 990 CH2 198 ELPR C1 978 0.3 14.027 ; qtot 199 +; residue 199 ELPR rtp ELPR q +1.0 + 991 NL 199 ELPR N1 979 -0.2 14.0067 + 992 CH3 199 ELPR C 979 0 15.035 + 993 HS14 199 ELPR H1 980 0.3 1.008 + 994 HS14 199 ELPR H2 981 0.3 1.008 + 995 CH2 199 ELPR C2 982 0.3 14.027 + 996 CH2 199 ELPR C1 983 0.3 14.027 ; qtot 200 +; residue 200 EBPB rtp EBPB q +1.0 + 997 NL 200 EBPB N1 984 -0.2 14.0067 + 998 HS14 200 EBPB H1 985 0.3 1.008 + 999 HS14 200 EBPB H2 986 0.3 1.008 + 1000 CH2 200 EBPB C2 987 0.3 14.027 + 1001 CH2 200 EBPB C1 988 0.3 14.027 ; qtot 201 +; residue 201 ELPR rtp ELPR q +1.0 + 1002 NL 201 ELPR N1 989 -0.2 14.0067 + 1003 CH3 201 ELPR C 989 0 15.035 + 1004 HS14 201 ELPR H1 990 0.3 1.008 + 1005 HS14 201 ELPR H2 991 0.3 1.008 + 1006 CH2 201 ELPR C2 992 0.3 14.027 + 1007 CH2 201 ELPR C1 993 0.3 14.027 ; qtot 202 +; residue 202 EBPB rtp EBPB q +1.0 + 1008 NL 202 EBPB N1 994 -0.2 14.0067 + 1009 HS14 202 EBPB H1 995 0.3 1.008 + 1010 HS14 202 EBPB H2 996 0.3 1.008 + 1011 CH2 202 EBPB C2 997 0.3 14.027 + 1012 CH2 202 EBPB C1 998 0.3 14.027 ; qtot 203 +; residue 203 ELPR rtp ELPR q +1.0 + 1013 NL 203 ELPR N1 999 -0.2 14.0067 + 1014 CH3 203 ELPR C 999 0 15.035 + 1015 HS14 203 ELPR H1 1000 0.3 1.008 + 1016 HS14 203 ELPR H2 1001 0.3 1.008 + 1017 CH2 203 ELPR C2 1002 0.3 14.027 + 1018 CH2 203 ELPR C1 1003 0.3 14.027 ; qtot 204 +; residue 204 EBPB rtp EBPB q +1.0 + 1019 NL 204 EBPB N1 1004 -0.2 14.0067 + 1020 HS14 204 EBPB H1 1005 0.3 1.008 + 1021 HS14 204 EBPB H2 1006 0.3 1.008 + 1022 CH2 204 EBPB C2 1007 0.3 14.027 + 1023 CH2 204 EBPB C1 1008 0.3 14.027 ; qtot 205 +; residue 205 ELPR rtp ELPR q +1.0 + 1024 NL 205 ELPR N1 1009 -0.2 14.0067 + 1025 CH3 205 ELPR C 1009 0 15.035 + 1026 HS14 205 ELPR H1 1010 0.3 1.008 + 1027 HS14 205 ELPR H2 1011 0.3 1.008 + 1028 CH2 205 ELPR C2 1012 0.3 14.027 + 1029 CH2 205 ELPR C1 1013 0.3 14.027 ; qtot 206 +; residue 206 EBPB rtp EBPB q +1.0 + 1030 NL 206 EBPB N1 1014 -0.2 14.0067 + 1031 HS14 206 EBPB H1 1015 0.3 1.008 + 1032 HS14 206 EBPB H2 1016 0.3 1.008 + 1033 CH2 206 EBPB C2 1017 0.3 14.027 + 1034 CH2 206 EBPB C1 1018 0.3 14.027 ; qtot 207 +; residue 207 ELPR rtp ELPR q +1.0 + 1035 NL 207 ELPR N1 1019 -0.2 14.0067 + 1036 CH3 207 ELPR C 1019 0 15.035 + 1037 HS14 207 ELPR H1 1020 0.3 1.008 + 1038 HS14 207 ELPR H2 1021 0.3 1.008 + 1039 CH2 207 ELPR C2 1022 0.3 14.027 + 1040 CH2 207 ELPR C1 1023 0.3 14.027 ; qtot 208 +; residue 208 EBPB rtp EBPB q +1.0 + 1041 NL 208 EBPB N1 1024 -0.2 14.0067 + 1042 HS14 208 EBPB H1 1025 0.3 1.008 + 1043 HS14 208 EBPB H2 1026 0.3 1.008 + 1044 CH2 208 EBPB C2 1027 0.3 14.027 + 1045 CH2 208 EBPB C1 1028 0.3 14.027 ; qtot 209 +; residue 209 ELPR rtp ELPR q +1.0 + 1046 NL 209 ELPR N1 1029 -0.2 14.0067 + 1047 CH3 209 ELPR C 1029 0 15.035 + 1048 HS14 209 ELPR H1 1030 0.3 1.008 + 1049 HS14 209 ELPR H2 1031 0.3 1.008 + 1050 CH2 209 ELPR C2 1032 0.3 14.027 + 1051 CH2 209 ELPR C1 1033 0.3 14.027 ; qtot 210 +; residue 210 EBPB rtp EBPB q +1.0 + 1052 NL 210 EBPB N1 1034 -0.2 14.0067 + 1053 HS14 210 EBPB H1 1035 0.3 1.008 + 1054 HS14 210 EBPB H2 1036 0.3 1.008 + 1055 CH2 210 EBPB C2 1037 0.3 14.027 + 1056 CH2 210 EBPB C1 1038 0.3 14.027 ; qtot 211 +; residue 211 ELPR rtp ELPR q +1.0 + 1057 NL 211 ELPR N1 1039 -0.2 14.0067 + 1058 CH3 211 ELPR C 1039 0 15.035 + 1059 HS14 211 ELPR H1 1040 0.3 1.008 + 1060 HS14 211 ELPR H2 1041 0.3 1.008 + 1061 CH2 211 ELPR C2 1042 0.3 14.027 + 1062 CH2 211 ELPR C1 1043 0.3 14.027 ; qtot 212 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 2 0.1030 3.2991e+06 + 1 3 2 0.1030 3.2991e+06 + 1 4 2 0.1520 5.4300e+06 + 1 11 2 0.1530 7.1500e+06 + 4 5 2 0.1530 7.1500e+06 + 5 6 2 0.1500 3.5556e+06 + 7 8 2 0.1030 3.2991e+06 + 7 9 2 0.1030 3.2991e+06 + 7 10 2 0.1500 3.5556e+06 + 7 16 2 0.1500 3.5556e+06 + 10 11 2 0.1530 7.1500e+06 + 12 13 2 0.1030 1.6495e+07 + 12 14 2 0.1030 3.2991e+06 + 12 15 2 0.1500 3.5556e+06 + 12 21 2 0.1500 3.5556e+06 + 15 16 2 0.1530 7.1500e+06 + 17 18 2 0.1030 3.2991e+06 + 17 19 2 0.1030 3.2991e+06 + 17 20 2 0.1500 3.5556e+06 + 17 26 2 0.1530 7.1500e+06 + 20 21 2 0.1530 7.1500e+06 + 22 23 2 0.1030 1.6495e+07 + 22 24 2 0.1030 1.6495e+07 + 22 25 2 0.1500 3.5556e+06 + 22 31 2 0.1530 7.1500e+06 + 25 26 2 0.1530 7.1500e+06 + 27 28 2 0.1030 1.6495e+07 + 27 29 2 0.1030 1.6495e+07 + 27 30 2 0.1520 5.4300e+06 + 27 36 2 0.1530 7.1500e+06 + 30 31 2 0.1530 7.1500e+06 + 32 33 2 0.1030 1.6495e+07 + 32 34 2 0.1030 1.6495e+07 + 32 35 2 0.1500 3.5556e+06 + 32 41 2 0.1530 7.1500e+06 + 35 36 2 0.1530 7.1500e+06 + 37 38 2 0.1030 3.2991e+06 + 37 39 2 0.1030 1.6495e+07 + 37 40 2 0.1520 5.4300e+06 + 37 46 2 0.1530 7.1500e+06 + 40 41 2 0.1530 7.1500e+06 + 42 43 2 0.1030 1.6495e+07 + 42 44 2 0.1030 1.6495e+07 + 42 45 2 0.1500 3.5556e+06 + 42 51 2 0.1500 3.5556e+06 + 45 46 2 0.1530 7.1500e+06 + 47 48 2 0.1030 3.2991e+06 + 47 49 2 0.1030 3.2991e+06 + 47 50 2 0.1500 3.5556e+06 + 47 56 2 0.1530 7.1500e+06 + 50 51 2 0.1530 7.1500e+06 + 52 53 2 0.1030 3.2991e+06 + 52 54 2 0.1030 3.2991e+06 + 52 55 2 0.1500 3.5556e+06 + 52 61 2 0.1530 7.1500e+06 + 55 56 2 0.1530 7.1500e+06 + 57 58 2 0.1030 3.2991e+06 + 57 59 2 0.1030 3.2991e+06 + 57 60 2 0.1500 3.5556e+06 + 57 66 2 0.1530 7.1500e+06 + 60 61 2 0.1530 7.1500e+06 + 62 63 2 0.1030 1.6495e+07 + 62 64 2 0.1030 1.6495e+07 + 62 65 2 0.1500 3.5556e+06 + 62 71 2 0.1500 3.5556e+06 + 65 66 2 0.1530 7.1500e+06 + 67 68 2 0.1030 1.6495e+07 + 67 69 2 0.1030 3.2991e+06 + 67 70 2 0.1500 3.5556e+06 + 67 76 2 0.1530 7.1500e+06 + 70 71 2 0.1520 5.4300e+06 + 72 73 2 0.1030 1.6495e+07 + 72 74 2 0.1030 3.2991e+06 + 72 75 2 0.1520 5.4300e+06 + 72 81 2 0.1500 3.5556e+06 + 75 76 2 0.1530 7.1500e+06 + 77 78 2 0.1030 1.6495e+07 + 77 79 2 0.1030 3.2991e+06 + 77 80 2 0.1520 5.4300e+06 + 77 86 2 0.1500 3.5556e+06 + 80 81 2 0.1530 7.1500e+06 + 82 83 2 0.1030 3.2991e+06 + 82 84 2 0.1030 3.2991e+06 + 82 85 2 0.1500 3.5556e+06 + 82 91 2 0.1530 7.1500e+06 + 85 86 2 0.1530 7.1500e+06 + 87 88 2 0.1030 3.2991e+06 + 87 89 2 0.1030 3.2991e+06 + 87 90 2 0.1500 3.5556e+06 + 87 96 2 0.1530 7.1500e+06 + 90 91 2 0.1530 7.1500e+06 + 92 93 2 0.1030 1.6495e+07 + 92 94 2 0.1030 3.2991e+06 + 92 95 2 0.1500 3.5556e+06 + 92 101 2 0.1530 7.1500e+06 + 95 96 2 0.1530 7.1500e+06 + 97 98 2 0.1030 3.2991e+06 + 97 99 2 0.1030 3.2991e+06 + 97 100 2 0.1500 3.5556e+06 + 97 105 2 0.1530 7.1500e+06 + 100 101 2 0.1530 7.1500e+06 + 102 103 2 0.1030 3.2991e+06 + 102 104 2 0.1520 5.4300e+06 + 102 110 2 0.1540 4.0057e+06 + 102 641 2 0.1500 3.5556e+06 + 104 105 2 0.1530 7.1500e+06 + 106 107 2 0.1030 1.6495e+07 + 106 108 2 0.1030 1.6495e+07 + 106 109 2 0.1500 3.5556e+06 + 106 115 2 0.1500 3.5556e+06 + 109 110 2 0.1530 7.1500e+06 + 111 112 2 0.1030 1.6495e+07 + 111 113 2 0.1030 3.2991e+06 + 111 114 2 0.1500 3.5556e+06 + 111 120 2 0.1500 3.5556e+06 + 114 115 2 0.1530 7.1500e+06 + 116 117 2 0.1030 3.2991e+06 + 116 118 2 0.1030 1.6495e+07 + 116 119 2 0.1500 3.5556e+06 + 116 125 2 0.1530 7.1500e+06 + 119 120 2 0.1520 5.4300e+06 + 121 122 2 0.1030 3.2991e+06 + 121 123 2 0.1030 1.6495e+07 + 121 124 2 0.1500 3.5556e+06 + 121 130 2 0.1530 7.1500e+06 + 124 125 2 0.1530 7.1500e+06 + 126 127 2 0.1030 3.2991e+06 + 126 128 2 0.1030 3.2991e+06 + 126 129 2 0.1520 5.4300e+06 + 126 135 2 0.1500 3.5556e+06 + 129 130 2 0.1530 7.1500e+06 + 131 132 2 0.1030 3.2991e+06 + 131 133 2 0.1030 3.2991e+06 + 131 134 2 0.1500 3.5556e+06 + 131 140 2 0.1530 7.1500e+06 + 134 135 2 0.1530 7.1500e+06 + 136 137 2 0.1030 1.6495e+07 + 136 138 2 0.1030 1.6495e+07 + 136 139 2 0.1500 3.5556e+06 + 136 145 2 0.1530 7.1500e+06 + 139 140 2 0.1530 7.1500e+06 + 141 142 2 0.1030 1.6495e+07 + 141 143 2 0.1030 3.2991e+06 + 141 144 2 0.1500 3.5556e+06 + 141 150 2 0.1530 7.1500e+06 + 144 145 2 0.1520 5.4300e+06 + 146 147 2 0.1030 3.2991e+06 + 146 148 2 0.1030 3.2991e+06 + 146 149 2 0.1520 5.4300e+06 + 146 155 2 0.1530 7.1500e+06 + 149 150 2 0.1530 7.1500e+06 + 151 152 2 0.1030 3.2991e+06 + 151 153 2 0.1030 3.2991e+06 + 151 154 2 0.1500 3.5556e+06 + 151 160 2 0.1500 3.5556e+06 + 154 155 2 0.1530 7.1500e+06 + 156 157 2 0.1030 1.6495e+07 + 156 158 2 0.1030 3.2991e+06 + 156 159 2 0.1500 3.5556e+06 + 156 165 2 0.1530 7.1500e+06 + 159 160 2 0.1530 7.1500e+06 + 161 162 2 0.1030 1.6495e+07 + 161 163 2 0.1030 1.6495e+07 + 161 164 2 0.1500 3.5556e+06 + 161 170 2 0.1500 3.5556e+06 + 164 165 2 0.1530 7.1500e+06 + 166 167 2 0.1030 1.6495e+07 + 166 168 2 0.1030 3.2991e+06 + 166 169 2 0.1500 3.5556e+06 + 166 175 2 0.1500 3.5556e+06 + 169 170 2 0.1520 5.4300e+06 + 171 172 2 0.1030 1.6495e+07 + 171 173 2 0.1030 3.2991e+06 + 171 174 2 0.1500 3.5556e+06 + 171 180 2 0.1530 7.1500e+06 + 174 175 2 0.1530 7.1500e+06 + 176 177 2 0.1030 3.2991e+06 + 176 178 2 0.1030 3.2991e+06 + 176 179 2 0.1520 5.4300e+06 + 176 185 2 0.1500 3.5556e+06 + 179 180 2 0.1520 5.4300e+06 + 181 182 2 0.1030 3.2991e+06 + 181 183 2 0.1030 3.2991e+06 + 181 184 2 0.1500 3.5556e+06 + 181 190 2 0.1530 7.1500e+06 + 184 185 2 0.1530 7.1500e+06 + 186 187 2 0.1030 1.6495e+07 + 186 188 2 0.1030 1.6495e+07 + 186 189 2 0.1500 3.5556e+06 + 186 195 2 0.1500 3.5556e+06 + 189 190 2 0.1520 5.4300e+06 + 191 192 2 0.1030 1.6495e+07 + 191 193 2 0.1030 3.2991e+06 + 191 194 2 0.1500 3.5556e+06 + 191 200 2 0.1530 7.1500e+06 + 194 195 2 0.1530 7.1500e+06 + 196 197 2 0.1030 3.2991e+06 + 196 198 2 0.1030 3.2991e+06 + 196 199 2 0.1500 3.5556e+06 + 196 204 2 0.1530 7.1500e+06 + 199 200 2 0.1530 7.1500e+06 + 201 202 2 0.1030 3.2991e+06 + 201 203 2 0.1520 5.4300e+06 + 201 209 2 0.1540 4.0057e+06 + 201 680 2 0.1500 3.5556e+06 + 203 204 2 0.1520 5.4300e+06 + 205 206 2 0.1030 3.2991e+06 + 205 207 2 0.1030 3.2991e+06 + 205 208 2 0.1500 3.5556e+06 + 205 214 2 0.1530 7.1500e+06 + 208 209 2 0.1530 7.1500e+06 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2 0.1500 3.5556e+06 + 243 244 2 0.1530 7.1500e+06 + 245 246 2 0.1030 3.2991e+06 + 245 247 2 0.1030 3.2991e+06 + 245 248 2 0.1500 3.5556e+06 + 245 254 2 0.1530 7.1500e+06 + 248 249 2 0.1530 7.1500e+06 + 250 251 2 0.1030 3.2991e+06 + 250 252 2 0.1030 3.2991e+06 + 250 253 2 0.1500 3.5556e+06 + 250 259 2 0.1530 7.1500e+06 + 253 254 2 0.1530 7.1500e+06 + 255 256 2 0.1030 3.2991e+06 + 255 257 2 0.1030 3.2991e+06 + 255 258 2 0.1500 3.5556e+06 + 255 264 2 0.1530 7.1500e+06 + 258 259 2 0.1530 7.1500e+06 + 260 261 2 0.1030 3.2991e+06 + 260 262 2 0.1030 3.2991e+06 + 260 263 2 0.1520 5.4300e+06 + 260 269 2 0.1530 7.1500e+06 + 263 264 2 0.1530 7.1500e+06 + 265 266 2 0.1030 3.2991e+06 + 265 267 2 0.1030 3.2991e+06 + 265 268 2 0.1500 3.5556e+06 + 265 274 2 0.1530 7.1500e+06 + 268 269 2 0.1530 7.1500e+06 + 270 271 2 0.1030 1.6495e+07 + 270 272 2 0.1030 3.2991e+06 + 270 273 2 0.1500 3.5556e+06 + 270 279 2 0.1500 3.5556e+06 + 273 274 2 0.1520 5.4300e+06 + 275 276 2 0.1030 3.2991e+06 + 275 277 2 0.1030 3.2991e+06 + 275 278 2 0.1500 3.5556e+06 + 275 284 2 0.1530 7.1500e+06 + 278 279 2 0.1530 7.1500e+06 + 280 281 2 0.1030 3.2991e+06 + 280 282 2 0.1030 3.2991e+06 + 280 283 2 0.1500 3.5556e+06 + 280 289 2 0.1530 7.1500e+06 + 283 284 2 0.1530 7.1500e+06 + 285 286 2 0.1030 3.2991e+06 + 285 287 2 0.1030 3.2991e+06 + 285 288 2 0.1520 5.4300e+06 + 285 294 2 0.1500 3.5556e+06 + 288 289 2 0.1530 7.1500e+06 + 290 291 2 0.1030 1.6495e+07 + 290 292 2 0.1030 3.2991e+06 + 290 293 2 0.1500 3.5556e+06 + 290 299 2 0.1530 7.1500e+06 + 293 294 2 0.1520 5.4300e+06 + 295 296 2 0.1030 3.2991e+06 + 295 297 2 0.1030 3.2991e+06 + 295 298 2 0.1500 3.5556e+06 + 295 303 2 0.1530 7.1500e+06 + 298 299 2 0.1530 7.1500e+06 + 300 301 2 0.1030 3.2991e+06 + 300 302 2 0.1520 5.4300e+06 + 300 308 2 0.1540 4.0057e+06 + 300 719 2 0.1500 3.5556e+06 + 302 303 2 0.1520 5.4300e+06 + 304 305 2 0.1030 3.2991e+06 + 304 306 2 0.1030 1.6495e+07 + 304 307 2 0.1500 3.5556e+06 + 304 313 2 0.1530 7.1500e+06 + 307 308 2 0.1520 5.4300e+06 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2 0.1530 7.1500e+06 + 342 343 2 0.1530 7.1500e+06 + 344 345 2 0.1030 3.2991e+06 + 344 346 2 0.1030 3.2991e+06 + 344 347 2 0.1500 3.5556e+06 + 344 353 2 0.1530 7.1500e+06 + 347 348 2 0.1520 5.4300e+06 + 349 350 2 0.1030 3.2991e+06 + 349 351 2 0.1030 1.6495e+07 + 349 352 2 0.1500 3.5556e+06 + 349 358 2 0.1530 7.1500e+06 + 352 353 2 0.1520 5.4300e+06 + 354 355 2 0.1030 3.2991e+06 + 354 356 2 0.1030 3.2991e+06 + 354 357 2 0.1500 3.5556e+06 + 354 363 2 0.1530 7.1500e+06 + 357 358 2 0.1530 7.1500e+06 + 359 360 2 0.1030 3.2991e+06 + 359 361 2 0.1030 3.2991e+06 + 359 362 2 0.1500 3.5556e+06 + 359 368 2 0.1530 7.1500e+06 + 362 363 2 0.1530 7.1500e+06 + 364 365 2 0.1030 3.2991e+06 + 364 366 2 0.1030 3.2991e+06 + 364 367 2 0.1500 3.5556e+06 + 364 373 2 0.1530 7.1500e+06 + 367 368 2 0.1520 5.4300e+06 + 369 370 2 0.1030 3.2991e+06 + 369 371 2 0.1030 3.2991e+06 + 369 372 2 0.1500 3.5556e+06 + 369 378 2 0.1500 3.5556e+06 + 372 373 2 0.1520 5.4300e+06 + 374 375 2 0.1030 3.2991e+06 + 374 376 2 0.1030 3.2991e+06 + 374 377 2 0.1520 5.4300e+06 + 374 383 2 0.1500 3.5556e+06 + 377 378 2 0.1520 5.4300e+06 + 379 380 2 0.1030 1.6495e+07 + 379 381 2 0.1030 3.2991e+06 + 379 382 2 0.1520 5.4300e+06 + 379 388 2 0.1500 3.5556e+06 + 382 383 2 0.1530 7.1500e+06 + 384 385 2 0.1030 3.2991e+06 + 384 386 2 0.1030 3.2991e+06 + 384 387 2 0.1500 3.5556e+06 + 384 393 2 0.1500 3.5556e+06 + 387 388 2 0.1530 7.1500e+06 + 389 390 2 0.1030 3.2991e+06 + 389 391 2 0.1030 3.2991e+06 + 389 392 2 0.1500 3.5556e+06 + 389 398 2 0.1530 7.1500e+06 + 392 393 2 0.1530 7.1500e+06 + 394 395 2 0.1030 3.2991e+06 + 394 396 2 0.1030 3.2991e+06 + 394 397 2 0.1500 3.5556e+06 + 394 402 2 0.1530 7.1500e+06 + 397 398 2 0.1520 5.4300e+06 + 399 400 2 0.1030 3.2991e+06 + 399 401 2 0.1520 5.4300e+06 + 399 407 2 0.1540 4.0057e+06 + 399 758 2 0.1500 3.5556e+06 + 401 402 2 0.1530 7.1500e+06 + 403 404 2 0.1030 3.2991e+06 + 403 405 2 0.1030 3.2991e+06 + 403 406 2 0.1500 3.5556e+06 + 403 412 2 0.1530 7.1500e+06 + 406 407 2 0.1530 7.1500e+06 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1022 1023 744 1 0.00 5.92 3 + 1025 1024 1028 1029 1 gd_1 + 1024 1028 1029 1019 1 0.00 5.92 3 + 1040 1030 1033 1034 1 0.00 1.05 3 + 1033 1030 1040 1039 1 0.00 1.05 3 + 1033 1030 1040 1039 1 0.00 1.05 3 + 1030 1033 1034 783 1 0.00 5.92 3 + 1036 1035 1039 1040 1 gd_1 + 1035 1039 1040 1030 1 0.00 5.92 3 + 1051 1041 1044 1045 1 0.00 1.05 3 + 1044 1041 1051 1050 1 0.00 1.05 3 + 1044 1041 1051 1050 1 0.00 1.05 3 + 1041 1044 1045 822 1 0.00 5.92 3 + 1047 1046 1050 1051 1 gd_1 + 1046 1050 1051 1041 1 0.00 5.92 3 + 1062 1052 1055 1056 1 0.00 1.05 3 + 1055 1052 1062 1061 1 0.00 1.05 3 + 1055 1052 1062 1061 1 0.00 1.05 3 + 1052 1055 1056 861 1 0.00 5.92 3 + 1058 1057 1061 1062 1 gd_1 + 1057 1061 1062 1052 1 0.00 5.92 3 + +; Include Position restraint file +#ifdef POSRES +#include "posre.itp" +#endif + +; Include water topology +#include "./gromos54a7_atb.ff/spc.itp" + +#ifdef POSRES_WATER +; Position restraint for each water oxygen +[ position_restraints ] +; i funct fcx fcy fcz + 1 1 1000 1000 1000 +#endif + +; Include topology for ions +#include "./gromos54a7_atb.ff/ions.itp" + +[ system ] +; Name +Protein in water + +[ molecules ] +; Compound #mols +Protein 1 +SOL 90097 +CL 212 diff --git a/validation_simulations/readme.MD b/validation_simulations/readme.MD new file mode 100644 index 0000000..f23e357 --- /dev/null +++ b/validation_simulations/readme.MD @@ -0,0 +1,5 @@ +# Validation simulation inputs + +These files contain inputs for the validation simulations discussed in the manuscript *PolyConstruct: adapting biomolecular simulation pipelines for polymers with PolyBuild, PolyConf and PolyTop*. + +In addition to these files, a user will need to obtain a copy of the version of the modified GROMOS 54a7 forcefield as published by the Automated Topology Builder. These can be obtained from the ATB website at [https://atb.uq.edu.au/index.py?tab=forcefield_files](https://atb.uq.edu.au/index.py?tab=forcefield_files) \ No newline at end of file