Mercurial > repos > bgruening > autodock_vina
changeset 9:90ea16534012 draft default tip
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
| author | bgruening |
|---|---|
| date | Tue, 21 Dec 2021 14:18:33 +0000 |
| parents | 7a871df65202 |
| children | |
| files | convert_pdbqt_to_sdf.py docking.xml test-data/ligand1_docked.sdf test-data/ligand1_docked_flex.pdbqt test-data/ligand2_docked.sdf test-data/ligand2_docked_flex.pdbqt test-data/ligand_docked.sdf test-data/ligand_docked_opt.sdf test-data/ligand_params.sdf test-data/protein_flex.pdbqt test-data/protein_rigid.pdbqt |
| diffstat | 11 files changed, 6651 insertions(+), 1210 deletions(-) [+] |
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--- a/convert_pdbqt_to_sdf.py Tue Jul 28 08:13:41 2020 -0400 +++ b/convert_pdbqt_to_sdf.py Tue Dec 21 14:18:33 2021 +0000 @@ -1,40 +1,43 @@ import sys -from openbabel import pybel, openbabel +from openbabel import openbabel, pybel + def main(): - if len(sys.argv) == 3: - process(sys.argv[1], sys.argv[2]) - else: - print("Usage: convert_pdbqt_to_sdf.py <input-pdbqt-file> <output-sdf-file>") - exit(1) + if len(sys.argv) == 3: + process(sys.argv[1], sys.argv[2]) + else: + print("Usage: convert_pdbqt_to_sdf.py <input-pdbqt-file> <output-sdf-file>") + exit(1) + def add_property(mol, prop_name, prop_value): - newData = openbabel.OBPairData() - newData.SetAttribute(prop_name) - newData.SetValue(prop_value) - mol.OBMol.CloneData(newData) + newData = openbabel.OBPairData() + newData.SetAttribute(prop_name) + newData.SetValue(prop_value) + mol.OBMol.CloneData(newData) + def process(input, output): - docked = pybel.readfile('pdbqt', input) - sdf = pybel.Outputfile("sdf", output, overwrite=True) - for mol in docked: - if mol.OBMol.HasData('REMARK'): - remark = mol.OBMol.GetData('REMARK').GetValue() - lines = remark.splitlines() - tokens = lines[0].split() - - # add the score property - add_property(mol, "SCORE", tokens[2]) - # add the first RMSD property - add_property(mol, "RMSD_LB", tokens[3]) - # add the second RMSD property - add_property(mol, "RMSD_UB", tokens[4]) + docked = pybel.readfile("pdbqt", input) + sdf = pybel.Outputfile("sdf", output, overwrite=True) + for mol in docked: + if mol.OBMol.HasData("REMARK"): + remark = mol.OBMol.GetData("REMARK").GetValue() + lines = remark.splitlines() + tokens = lines[0].split() - sdf.write(mol) + # add the score property + add_property(mol, "SCORE", tokens[2]) + # add the first RMSD property + add_property(mol, "RMSD_LB", tokens[3]) + # add the second RMSD property + add_property(mol, "RMSD_UB", tokens[4]) - sdf.close() + sdf.write(mol) + + sdf.close() + if __name__ == "__main__": main() -
--- a/docking.xml Tue Jul 28 08:13:41 2020 -0400 +++ b/docking.xml Tue Dec 21 14:18:33 2021 +0000 @@ -1,13 +1,14 @@ <tool id="docking" name="VINA Docking" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> + <description>tool to perform protein-ligand docking with Autodock Vina</description> <macros> - <token name="@TOOL_VERSION@">1.1.2</token> + <token name="@TOOL_VERSION@">1.2.3</token> <token name="@GALAXY_VERSION@">0</token> </macros> - <description>tool to perform protein-ligand docking with Autodock Vina</description> <requirements> - <requirement type="package" version="@TOOL_VERSION@">autodock-vina</requirement> + <requirement type="package" version="@TOOL_VERSION@">vina</requirement> + <requirement type="package" version="3.9">python</requirement> <requirement type="package" version="3.1.1">openbabel</requirement> - <requirement type="package" version="20200722">parallel</requirement> + <requirement type="package" version="20211022">parallel</requirement> </requirements> <command detect_errors="exit_code"><![CDATA[ #if $ligands.is_of_type("sdf") @@ -18,11 +19,14 @@ mkdir output && ls ligand*.pdbqt | parallel --will-cite -j \${GALAXY_SLOTS:-1} $'OUTNAME={.}_docked && vina --receptor \'$receptor\' + #if $flex: + --flex \'$flex\' + #end if --ligand {} --out ./\${OUTNAME}.pdbqt - --log ./\${OUTNAME}.log --cpu 1 - #if $config_params.config_params == 'vals': + --verbosity 2 + #if $config_params.config_params == "vals": --center_x $config_params.center_x --center_y $config_params.center_y --center_z $config_params.center_z @@ -32,23 +36,41 @@ #if $config_params.exh != "": --exhaustiveness $config_params.exh #end if - #if $config_params.seed.seed == 'true': + #if $config_params.seed.seed == "true": --seed $config_params.seed.seed_value #end if - #else if $config_params.config_params == 'file': + #else if $config_params.config_params == "file": --config $config_params.box #if $config_params.exh != "": --exhaustiveness $config_params.exh #end if #end if - && python \'$__tool_directory__/convert_pdbqt_to_sdf.py\' ./\${OUTNAME}.pdbqt output/\${OUTNAME}.sdf' - + #if $settings.scoring: + --scoring \'$settings.scoring\' + #end if + #if $settings.num_modes: + --num_modes \'$settings.num_modes\' + #end if + #if $settings.min_rmsd: + --min_rmsd \'$settings.min_rmsd\' + #end if + #if $settings.energy_range: + --energy_range \'$settings.energy_range\' + #end if + #if $output == "sdf": + && python \'$__tool_directory__/convert_pdbqt_to_sdf.py\' ./\${OUTNAME}.pdbqt output/\${OUTNAME}.sdf + #end if + ' + #if $output == "pdbqt": + && mv *docked.pdbqt output/ + #end if ]]></command> <inputs> - <param type="data" name="receptor" format="pdbqt" label="Receptor" help="Select a receptor (PDBQT format). This can be prepared using the receptor preparation tool." /> + <param type="data" name="receptor" format="pdbqt" label="Receptor" help="Select a receptor (PDBQT format). This can be prepared using the receptor preparation tool. If the 'Flexible side chains' option is chosen, it should contain only the rigid part of the receptor." /> <param type="data" name="ligands" format="sdf,pdbqt" label="Ligands" help="Select ligands (SDF format with multiple ligands or PDBQT format with single ligand)." /> + <param type="data" name="flex" format="pdbqt" optional="true" label="Flexible side chains" help="Part of the receptor which should be treated flexibly (PDBQT format)." /> <param name="ph_value" type="float" value="7.4" min="0" max="14" label="Specify pH value for ligand protonation" - help="Only used in case the input is a SD file."/> + help="Only used if the input is a SD file."/> <conditional name="config_params"> <param name="config_params" type="select" label="Specify parameters"> <option value="file">Upload a config file to specify parameters</option> @@ -77,21 +99,41 @@ help="Exhaustiveness of global search (optional - if not specified a default of 8 is used, if specified will override any value specified in the config file)"/> </when> </conditional> + + <section name="settings" title="Optional settings" expanded="true" help="All these settings can also be specified in the config file. Specifying them additionally here overrides the config file."> + <param type="select" name="scoring" label="Scoring function" optional="true" help="Function to use for scoring the poses." value="vina"> + <option value="vina">vina</option> + <option value="ad4">ad4</option> + <option value="vinardo">vinardo</option> + </param> + <param type="integer" name="num_modes" optional="true" label="Number of poses" help="Maximum number of binding poses to generate (default 9)" /> + <param type="float" name="min_rmsd" optional="true" label="Minimum RMSD between output poses (default 1)" /> + <param type="float" name="energy_range" optional="true" label="Energy range" help="Maximum energy difference between the best binding mode and the worst one displayed (kcal/mol) (default 3)"/> + </section> + <param type="select" name="output" label="Output format" help="Format for the docking poses."> + <option value="sdf" selected="true">SDF</option> + <option value="pdbqt">PDBQT</option> + </param> </inputs> <outputs> <collection name="sdf_outputs" type="list" label="Docked ligands for ${on_string}" > <discover_datasets pattern="__name_and_ext__" directory="output" visible="false" /> + <filter>output == "sdf"</filter> + </collection> + <collection name="pdbqt_outputs" type="list" label="Docked structures for ${on_string}" > + <discover_datasets pattern="__name_and_ext__" directory="output" visible="false" /> + <filter>output == "pdbqt"</filter> </collection> </outputs> <tests> - <test> <param name="receptor" value="protein.pdbqt"/> <param name="ligands" value="input_ligands.sdf"/> <param name="box" value="box.txt"/> <output_collection name="sdf_outputs" type="list" count="5"> - <element name="ligand1_docked" file="ligand1_docked.sdf" lines_diff="20"/> - <element name="ligand2_docked" file="ligand2_docked.sdf" lines_diff="20"/> + <!-- linesdiff because there is a time stamp for each of the 9 poses --> + <element name="ligand1_docked" file="ligand1_docked.sdf" lines_diff="18"/> + <element name="ligand2_docked" file="ligand2_docked.sdf" lines_diff="18"/> <!-- we check only the first 2 --> </output_collection> </test> @@ -101,7 +143,21 @@ <param name="ligands" value="input_ligand.pdbqt"/> <param name="box" value="box.txt"/> <output_collection name="sdf_outputs" type="list" count="1"> - <element name="ligand1_docked" file="ligand_docked.sdf" lines_diff="1084"/> + <element name="ligand1_docked" file="ligand_docked.sdf" lines_diff="18"/> + </output_collection> + </test> + + <!-- test with optional params --> + <test> + <param name="receptor" value="protein.pdbqt"/> + <param name="ligands" value="input_ligand.pdbqt"/> + <param name="box" value="box.txt"/> + <param name="scoring" value="vinardo"/> + <param name="energy_range" value="5"/> + <param name="num_modes" value="20"/> + <param name="min_rmsd" value="0.5"/> + <output_collection name="sdf_outputs" type="list" count="1"> + <element name="ligand1_docked" file="ligand_docked_opt.sdf" lines_diff="40"/> </output_collection> </test> @@ -121,10 +177,32 @@ <param name="seed_value" value="8" /> <param name="exh" value="10" /> <output_collection name="sdf_outputs" type="list" count="1"> - <element name="ligand1_docked" file="ligand_params.sdf" lines_diff="1084"/> + <element name="ligand1_docked" file="ligand_params.sdf" lines_diff="18"/> </output_collection> </test> + <!-- flexible docking --> + <test> + <param name="receptor" value="protein_rigid.pdbqt"/> + <param name="flex" value="protein_flex.pdbqt"/> + <param name="ligands" value="input_ligands.sdf"/> + <param name="config_params" value="vals"/> + <param name="center_x" value="15.2" /> + <param name="center_y" value="53.9" /> + <param name="center_z" value="16.9" /> + <param name="size_x" value="20" /> + <param name="size_y" value="20" /> + <param name="size_z" value="20" /> + <param name="seed" value="true" /> + <param name="seed_value" value="8" /> + <param name="exh" value="10" /> + <param name="output" value="pdbqt"/> + <output_collection name="pdbqt_outputs" type="list" count="5"> + <element name="ligand1_docked" file="ligand1_docked_flex.pdbqt"/> + <element name="ligand2_docked" file="ligand2_docked_flex.pdbqt"/> + <!-- we check only the first 2 --> + </output_collection> + </test> </tests> <help><![CDATA[ @@ -245,5 +323,6 @@ ]]></help> <citations> <citation type="doi">10.1002/jcc.21334</citation> + <citation type="doi">10.1021/acs.jcim.1c00203</citation> </citations> </tool>
--- a/test-data/ligand1_docked.sdf Tue Jul 28 08:13:41 2020 -0400 +++ b/test-data/ligand1_docked.sdf Tue Dec 21 14:18:33 2021 +0000 @@ -1,39 +1,39 @@ = - OpenBabel07272015563D + OpenBabel11082113133D 18 19 0 0 1 0 0 0 0 0999 V2000 - 34.9430 -44.6790 75.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9810 -45.3120 74.1360 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.8000 -45.4860 73.4300 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.5650 -45.0460 73.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5600 -44.4150 75.1790 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.7310 -44.2300 75.8970 C 0 0 0 0 0 3 0 0 0 0 0 0 - 31.3080 -45.2470 73.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1600 -44.5040 73.4380 C 0 0 0 0 0 3 0 0 0 0 0 0 - 28.9830 -44.6880 72.7230 C 0 0 0 0 0 3 0 0 0 0 0 0 - 28.9280 -45.6270 71.7060 C 0 0 0 0 0 3 0 0 0 0 0 0 - 30.0510 -46.3710 71.4040 C 0 0 0 0 0 3 0 0 0 0 0 0 - 31.2300 -46.1900 72.1180 C 0 0 0 0 0 3 0 0 0 0 0 0 - 36.0990 -44.4850 76.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.4420 -44.6700 76.3250 C 0 0 0 0 0 1 0 0 0 0 0 0 - 37.3130 -44.2430 75.3990 C 0 0 2 0 0 3 0 0 0 0 0 0 - 37.3440 -42.7630 75.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.7170 -42.4800 73.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 - 36.9800 -41.9400 75.8900 O 0 0 0 0 0 1 0 0 0 0 0 0 - 1 6 1 0 0 0 0 + 34.9500 -44.7140 75.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7160 -44.3540 75.8920 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.5660 -44.5710 75.1490 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.6060 -45.1410 73.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8610 -45.4910 73.3550 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.0220 -45.2840 74.0850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.3530 -45.3630 73.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3280 -46.2560 72.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.1690 -46.4650 71.2770 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.0090 -45.7780 71.5970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.0120 -44.8930 72.6570 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.1710 -44.6810 73.3950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.1110 -44.5170 76.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.4560 -44.7090 76.2620 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.3170 -44.2630 75.3590 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.3470 -42.7770 75.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7110 -42.4720 73.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.9910 -41.9700 75.8950 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 1 13 1 0 0 0 0 - 2 1 2 0 0 0 0 - 3 4 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 7 8 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 12 1 0 0 0 0 7 4 1 0 0 0 0 - 9 8 2 0 0 0 0 - 10 9 1 0 0 0 0 - 11 10 2 0 0 0 0 - 11 12 1 0 0 0 0 - 12 7 2 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 15 13 1 0 0 0 0 15 14 1 1 0 0 0 16 15 1 0 0 0 0 @@ -44,7 +44,11 @@ 1 > <REMARK> - VINA RESULT: -6.3 0.000 0.000 + VINA RESULT: -6.314 0.000 0.000 + INTER + INTRA: -8.427 + INTER: -7.803 + INTRA: -0.624 + UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -60,7 +64,7 @@ F 4 > <SCORE> --6.3 +-6.314 > <RMSD_LB> 0.000 @@ -70,34 +74,34 @@ $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 18 19 0 0 1 0 0 0 0 0999 V2000 - 32.0500 -45.3100 74.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9770 -45.9810 73.3150 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.3280 -45.8550 73.6020 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.7920 -45.0680 74.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.8350 -44.4060 75.4450 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.4790 -44.5220 75.1760 C 0 0 0 0 0 3 0 0 0 0 0 0 - 36.2510 -44.9480 74.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.1130 -46.0300 74.7440 C 0 0 0 0 0 3 0 0 0 0 0 0 - 38.4720 -45.9310 75.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 - 38.9980 -44.7470 75.5040 C 0 0 0 0 0 3 0 0 0 0 0 0 - 38.1650 -43.6660 75.7140 C 0 0 0 0 0 3 0 0 0 0 0 0 - 36.8040 -43.7630 75.4470 C 0 0 0 0 0 3 0 0 0 0 0 0 - 30.7000 -45.4190 73.8560 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.0680 -44.0450 72.8440 C 0 0 0 0 0 1 0 0 0 0 0 0 - 30.2080 -45.0170 72.5830 C 0 0 2 0 0 3 0 0 0 0 0 0 - 29.7880 -46.2760 71.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.6430 -46.7120 72.0560 O 0 0 0 0 0 1 0 0 0 0 0 0 - 30.6060 -46.7740 71.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 6 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 1 2 0 0 0 0 - 3 4 2 0 0 0 0 + 31.3820 -45.1000 73.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7260 -44.3660 74.7810 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.0400 -44.3810 75.2220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.0360 -45.1170 74.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6590 -45.8460 73.4300 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.3500 -45.8400 72.9720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.4430 -45.1180 75.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3100 -46.1710 74.7570 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.6200 -46.1850 75.2200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.0890 -45.1460 76.0080 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.2480 -44.0960 76.3210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.9370 -44.0800 75.8590 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.0870 -45.1010 73.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2410 -43.4140 71.7600 C 0 0 0 0 0 1 0 0 0 0 0 0 + 29.8550 -44.8050 71.8060 C 0 0 2 0 0 3 0 0 0 0 0 0 + 28.9540 -45.8990 71.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.4530 -45.6950 70.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.7900 -46.9270 71.9300 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 4 7 1 0 0 0 0 - 4 5 1 0 0 0 0 - 6 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 1 2 0 0 0 0 7 12 1 0 0 0 0 8 7 2 0 0 0 0 8 9 1 0 0 0 0 @@ -107,15 +111,19 @@ 13 1 1 0 0 0 0 15 14 1 1 0 0 0 15 13 1 0 0 0 0 - 16 17 1 0 0 0 0 16 15 1 0 0 0 0 - 18 16 2 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 M END > <MODEL> 2 > <REMARK> - VINA RESULT: -5.8 3.237 7.165 + VINA RESULT: -5.762 3.621 7.123 + INTER + INTRA: -7.746 + INTER: -7.084 + INTRA: -0.662 + UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -131,62 +139,66 @@ F 4 > <SCORE> --5.8 +-5.762 > <RMSD_LB> -3.237 +3.621 > <RMSD_UB> -7.165 +7.123 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 18 19 0 0 1 0 0 0 0 0999 V2000 - 31.4470 -45.1280 73.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4190 -45.8820 73.0110 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.7210 -45.8640 73.4870 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.0930 -45.1050 74.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0930 -44.3560 75.2400 C 0 0 0 0 0 3 0 0 0 0 0 0 - 31.7850 -44.3650 74.7800 C 0 0 0 0 0 3 0 0 0 0 0 0 - 35.5020 -45.1010 75.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.9820 -44.0510 75.8860 C 0 0 0 0 0 3 0 0 0 0 0 0 - 37.2950 -44.0350 76.3430 C 0 0 0 0 0 3 0 0 0 0 0 0 - 38.1580 -45.0670 76.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 - 37.7030 -46.1140 75.2350 C 0 0 0 0 0 3 0 0 0 0 0 0 - 36.3900 -46.1320 74.7760 C 0 0 0 0 0 3 0 0 0 0 0 0 - 30.1430 -45.1290 73.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.2510 -43.3800 71.9090 C 0 0 0 0 0 1 0 0 0 0 0 0 - 29.8790 -44.7650 71.8710 C 0 0 2 0 0 3 0 0 0 0 0 0 - 28.9750 -45.8380 71.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.4260 -45.5710 70.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 - 28.8580 -46.9120 71.8930 O 0 0 0 0 0 1 0 0 0 0 0 0 + 35.4940 -45.0800 75.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0820 -45.5870 74.0710 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.7600 -45.4300 73.6850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.8200 -44.7790 74.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2650 -44.2810 75.7290 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.5850 -44.4260 76.1300 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.4020 -44.6250 74.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9290 -45.2870 72.9220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.6120 -45.1450 72.5010 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.7420 -44.3310 73.2070 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.1890 -43.6700 74.3340 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.5060 -43.8090 74.7560 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.8030 -45.2130 75.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.5040 -46.3640 74.5470 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.8420 -45.0110 74.7620 C 0 0 2 0 0 3 0 0 0 0 0 0 + 38.7800 -43.9460 75.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.8370 -44.3440 75.8480 O 0 0 0 0 0 1 0 0 0 0 0 0 + 38.4380 -42.7520 75.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 1 6 1 0 0 0 0 - 2 3 1 0 0 0 0 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 3 4 2 0 0 0 0 - 4 7 1 0 0 0 0 4 5 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 10 9 1 0 0 0 0 - 11 10 2 0 0 0 0 - 12 7 2 0 0 0 0 - 12 11 1 0 0 0 0 - 13 1 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 4 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 15 13 1 0 0 0 0 - 16 15 1 0 0 0 0 - 16 18 1 0 0 0 0 - 17 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 M END > <MODEL> 3 > <REMARK> - VINA RESULT: -5.8 3.605 7.128 + VINA RESULT: -5.667 1.386 1.972 + INTER + INTRA: -7.628 + INTER: -7.070 + INTRA: -0.559 + UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -202,44 +214,44 @@ F 4 > <SCORE> --5.8 +-5.667 > <RMSD_LB> -3.605 +1.386 > <RMSD_UB> -7.128 +1.972 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 18 19 0 0 1 0 0 0 0 0999 V2000 - 34.0470 -41.9620 78.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.0270 -42.8940 78.6480 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.8040 -43.7600 77.5880 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.6180 -43.7290 76.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6510 -42.7810 77.2000 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.8580 -41.9050 78.2550 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.4020 -44.6730 75.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.1840 -45.3420 75.5520 C 0 0 0 0 0 3 0 0 0 0 0 0 - 31.9750 -46.2280 74.5030 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.9850 -46.4700 73.5870 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.1960 -45.8190 73.7190 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.4080 -44.9330 74.7690 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.2400 -41.0830 80.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8990 -39.5050 79.4490 C 0 0 0 0 0 1 0 0 0 0 0 0 - 34.4180 -39.7020 79.7310 C 0 0 2 0 0 3 0 0 0 0 0 0 - 33.9040 -38.9060 80.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6660 -38.8080 81.9090 O 0 0 0 0 0 1 0 0 0 0 0 0 - 32.7710 -38.3940 80.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1150 -41.9600 78.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9040 -41.9440 78.2850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.7150 -42.8210 77.2280 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.7090 -43.7240 76.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9170 -43.7150 77.5350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.1230 -42.8470 78.5960 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.4810 -44.6570 75.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2430 -45.2820 75.5050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.0220 -46.1570 74.4490 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.0400 -46.4320 73.5510 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.2700 -45.8250 73.7080 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.4940 -44.9500 74.7640 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.3330 -41.1050 80.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0140 -39.5840 79.3730 C 0 0 0 0 0 1 0 0 0 0 0 0 + 34.5510 -39.7250 79.7620 C 0 0 2 0 0 3 0 0 0 0 0 0 + 34.1650 -38.9440 81.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0370 -38.8230 81.8960 O 0 0 0 0 0 1 0 0 0 0 0 0 + 33.0150 -38.4660 81.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 5 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 2 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 @@ -250,14 +262,18 @@ 15 14 1 1 0 0 0 15 13 1 0 0 0 0 15 16 1 0 0 0 0 + 16 18 2 0 0 0 0 16 17 1 0 0 0 0 - 18 16 2 0 0 0 0 M END > <MODEL> 4 > <REMARK> - VINA RESULT: -5.7 4.132 5.378 + VINA RESULT: -5.658 4.140 5.435 + INTER + INTRA: -7.618 + INTER: -7.098 + INTRA: -0.519 + UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -273,62 +289,66 @@ F 4 > <SCORE> --5.7 +-5.658 > <RMSD_LB> -4.132 +4.140 > <RMSD_UB> -5.378 +5.435 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 18 19 0 0 1 0 0 0 0 0999 V2000 - 35.1110 -44.9490 75.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3340 -44.3260 76.1500 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.9820 -44.1290 75.9120 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.3710 -44.5360 74.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1790 -45.1590 73.7570 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.5320 -45.3670 73.9790 C 0 0 0 0 0 3 0 0 0 0 0 0 - 30.9150 -44.3100 74.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3330 -44.6040 73.2480 C 0 0 0 0 0 3 0 0 0 0 0 0 - 28.9790 -44.3920 73.0200 C 0 0 0 0 0 3 0 0 0 0 0 0 - 28.1780 -43.8730 74.0240 C 0 0 0 0 0 3 0 0 0 0 0 0 - 28.7330 -43.5780 75.2540 C 0 0 0 0 0 3 0 0 0 0 0 0 - 30.0870 -43.7890 75.4850 C 0 0 0 0 0 3 0 0 0 0 0 0 - 36.4550 -45.1650 75.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.4810 -45.7510 74.3210 C 0 0 0 0 0 1 0 0 0 0 0 0 - 37.3810 -44.7040 74.4070 C 0 0 2 0 0 3 0 0 0 0 0 0 - 37.8700 -43.3270 74.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.9280 -43.2880 75.5070 O 0 0 0 0 0 1 0 0 0 0 0 0 - 37.1950 -42.3360 74.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7650 -41.7160 79.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6070 -41.7930 78.4490 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.5640 -42.6720 77.3780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.6560 -43.4850 77.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8070 -43.3840 77.8320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.8670 -42.5130 78.9090 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.5850 -44.4210 75.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7270 -44.7200 75.1310 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.6700 -45.5860 74.0450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.4660 -46.1650 73.6810 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.3270 -45.8840 74.4090 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.3800 -45.0180 75.4950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.8380 -40.8580 80.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3020 -38.5660 80.1140 C 0 0 0 0 0 1 0 0 0 0 0 0 + 32.7750 -39.9370 80.5080 C 0 0 2 0 0 3 0 0 0 0 0 0 + 32.3580 -40.0440 81.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.1660 -40.3260 82.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2350 -39.8600 82.8390 O 0 0 0 0 0 1 0 0 0 0 0 0 1 13 1 0 0 0 0 - 1 2 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 1 2 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 1 1 0 0 0 0 7 4 1 0 0 0 0 - 7 12 1 0 0 0 0 8 7 2 0 0 0 0 9 8 1 0 0 0 0 - 9 10 2 0 0 0 0 + 10 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 + 12 7 1 0 0 0 0 + 13 15 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 - 15 13 1 0 0 0 0 - 16 17 1 0 0 0 0 - 18 16 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 18 1 0 0 0 0 M END > <MODEL> 5 > <REMARK> - VINA RESULT: -5.7 1.315 2.281 + VINA RESULT: -5.318 4.637 6.142 + INTER + INTRA: -7.197 + INTER: -6.585 + INTRA: -0.612 + UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -344,53 +364,53 @@ F 4 > <SCORE> --5.7 +-5.318 > <RMSD_LB> -1.315 +4.637 > <RMSD_UB> -2.281 +6.142 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 18 19 0 0 1 0 0 0 0 0999 V2000 - 35.8460 -45.0340 75.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.6920 -45.6730 74.4190 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.4450 -45.6830 73.8140 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.3280 -45.0720 74.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5150 -44.4400 75.6400 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.7560 -44.4170 76.2580 C 0 0 0 0 0 3 0 0 0 0 0 0 - 31.9960 -45.0990 73.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7080 -46.0500 72.7500 C 0 0 0 0 0 3 0 0 0 0 0 0 - 30.4730 -46.0800 72.1140 C 0 0 0 0 0 3 0 0 0 0 0 0 - 29.5000 -45.1510 72.4440 C 0 0 0 0 0 3 0 0 0 0 0 0 - 29.7640 -44.2030 73.4140 C 0 0 0 0 0 3 0 0 0 0 0 0 - 30.9990 -44.1710 74.0510 C 0 0 0 0 0 3 0 0 0 0 0 0 - 37.0740 -45.0010 76.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 - 37.3100 -43.1220 74.8630 C 0 0 0 0 0 1 0 0 0 0 0 0 - 38.0060 -43.9940 75.8950 C 0 0 2 0 0 3 0 0 0 0 0 0 - 39.2570 -44.6950 75.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 - 40.3510 -44.3150 75.8320 O 0 0 0 0 0 1 0 0 0 0 0 0 - 39.1030 -45.6070 74.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1190 -44.5840 75.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7160 -45.1780 74.2090 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.0980 -45.2840 74.1610 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.9160 -44.8060 75.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2860 -44.2120 76.2960 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.9050 -44.1010 76.3630 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.4010 -44.9310 75.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.2260 -43.8290 75.3640 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.6090 -43.9330 75.2890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 39.1980 -45.1420 74.9560 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.4010 -46.2430 74.7100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.0170 -46.1420 74.7840 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.7490 -44.4690 75.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.5780 -42.4560 75.7900 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.1100 -43.3950 74.7180 C 0 0 2 0 0 3 0 0 0 0 0 0 + 29.0270 -43.9930 73.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.8530 -43.6360 74.0460 O 0 0 0 0 0 1 0 0 0 0 0 0 + 29.3840 -44.7820 72.9290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 1 6 1 0 0 0 0 - 1 13 1 0 0 0 0 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 3 4 2 0 0 0 0 - 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 - 7 12 1 0 0 0 0 7 4 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 10 2 0 0 0 0 - 9 8 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 2 0 0 0 0 - 15 14 1 6 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 15 13 1 0 0 0 0 + 15 14 1 1 0 0 0 16 17 1 0 0 0 0 16 15 1 0 0 0 0 18 16 2 0 0 0 0 @@ -399,7 +419,11 @@ 6 > <REMARK> - VINA RESULT: -5.5 1.448 2.150 + VINA RESULT: -5.078 3.255 7.043 + INTER + INTRA: -6.902 + INTER: -6.258 + INTRA: -0.643 + UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -415,44 +439,44 @@ F 4 > <SCORE> --5.5 +-5.078 > <RMSD_LB> -1.448 +3.255 > <RMSD_UB> -2.150 +7.043 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 18 19 0 0 1 0 0 0 0 0999 V2000 - 35.8220 -42.1190 77.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.9570 -40.7360 77.3540 C 0 0 0 0 0 3 0 0 0 0 0 0 - 35.3760 -40.0820 78.4290 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.6510 -40.7690 79.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5330 -42.1580 79.2780 C 0 0 0 0 0 3 0 0 0 0 0 0 - 35.1100 -42.8300 78.2110 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.0340 -40.0410 80.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.8230 -39.3020 81.4470 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.2590 -38.6250 82.5220 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.8920 -38.6800 82.7370 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.0950 -39.4040 81.8720 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.6560 -40.0830 80.7960 C 0 0 0 0 0 3 0 0 0 0 0 0 - 36.3930 -42.8000 76.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 - 37.9830 -44.5450 76.2410 C 0 0 0 0 0 1 0 0 0 0 0 0 - 36.4980 -44.2170 76.2720 C 0 0 2 0 0 3 0 0 0 0 0 0 - 35.7090 -44.8040 75.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2130 -45.7810 74.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6110 -44.2830 74.8280 O 0 0 0 0 0 1 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 6 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 + 36.0150 -42.2910 77.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.3320 -42.9870 78.0050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.8010 -42.2870 79.0780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.9340 -40.8960 79.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6280 -40.2240 78.1810 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.1630 -40.9080 77.0990 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.3550 -40.1660 80.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1680 -39.4020 81.2040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.6400 -38.7240 82.2950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.2850 -38.8030 82.5720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.4640 -39.5510 81.7520 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.9900 -40.2310 80.6590 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.5500 -42.9560 75.9290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.4120 -44.3700 76.2550 C 0 0 0 0 0 1 0 0 0 0 0 0 + 36.9030 -44.3270 76.0750 C 0 0 2 0 0 3 0 0 0 0 0 0 + 36.4060 -45.0660 74.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5480 -46.3040 74.8220 O 0 0 0 0 0 1 0 0 0 0 0 0 + 35.8790 -44.3900 73.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 4 7 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 @@ -463,14 +487,18 @@ 13 1 1 0 0 0 0 15 14 1 6 0 0 0 16 15 1 0 0 0 0 - 17 16 2 0 0 0 0 - 18 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 16 2 0 0 0 0 M END > <MODEL> 7 > <REMARK> - VINA RESULT: -5.2 5.042 7.639 + VINA RESULT: -5.061 4.931 7.619 + INTER + INTRA: -6.880 + INTER: -6.253 + INTRA: -0.628 + UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -486,62 +514,66 @@ F 4 > <SCORE> --5.2 +-5.061 > <RMSD_LB> -5.042 +4.931 > <RMSD_UB> -7.639 +7.619 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 18 19 0 0 1 0 0 0 0 0999 V2000 - 33.9370 -44.1400 76.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9940 -43.6930 77.4190 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.8080 -42.5880 78.2350 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.5870 -41.9000 78.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5440 -42.3730 77.4820 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.7100 -43.4790 76.6620 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.4140 -40.7120 79.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.4640 -40.2590 79.9780 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.3110 -39.1570 80.8110 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.0990 -38.4880 80.8610 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.0490 -38.9180 80.0730 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.1990 -40.0210 79.2400 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.0870 -45.2390 75.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6280 -46.0800 73.6550 C 0 0 0 0 0 1 0 0 0 0 0 0 - 34.4040 -45.0340 74.4410 C 0 0 2 0 0 3 0 0 0 0 0 0 - 35.9180 -45.1470 74.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.4550 -46.1740 74.7550 O 0 0 0 0 0 1 0 0 0 0 0 0 - 36.5160 -44.2200 73.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 6 2 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 + 36.7630 -45.1070 75.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6520 -45.4370 74.2890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.3910 -45.0610 74.7250 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.1980 -44.3610 75.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.3350 -44.0450 76.6790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.6050 -44.4100 76.2570 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.8290 -43.9700 76.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6360 -42.8510 77.1890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.3660 -42.4820 77.6170 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.2620 -43.2320 77.2440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.4320 -44.3400 76.4380 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.7010 -44.7120 76.0090 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.0310 -45.4600 74.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 39.3940 -43.7420 75.5250 C 0 0 0 0 0 1 0 0 0 0 0 0 + 38.9320 -44.4330 74.2520 C 0 0 2 0 0 3 0 0 0 0 0 0 + 38.1890 -43.5170 73.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.9770 -43.9590 72.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.8280 -42.4000 73.7050 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 4 7 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 12 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 - 9 10 1 0 0 0 0 + 10 9 1 0 0 0 0 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 12 11 1 0 0 0 0 13 1 1 0 0 0 0 - 15 14 1 6 0 0 0 15 13 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 18 1 0 0 0 0 16 15 1 0 0 0 0 - 16 17 1 0 0 0 0 - 18 16 2 0 0 0 0 + 17 16 2 0 0 0 0 M END > <MODEL> 8 > <REMARK> - VINA RESULT: -5.1 4.047 6.722 + VINA RESULT: -4.610 2.766 3.739 + INTER + INTRA: -6.324 + INTER: -6.577 + INTRA: 0.253 + UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -557,62 +589,66 @@ F 4 > <SCORE> --5.1 +-4.610 > <RMSD_LB> -4.047 +2.766 > <RMSD_UB> -6.722 +3.739 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 18 19 0 0 1 0 0 0 0 0999 V2000 - 34.7830 -43.5140 77.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.4850 -42.9340 78.5520 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.8800 -41.9340 79.2970 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.5800 -41.4840 79.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9010 -42.0860 77.9530 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.4900 -43.0900 77.1990 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.9520 -40.4040 79.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.6620 -39.9490 79.5500 C 0 0 0 0 0 3 0 0 0 0 0 0 - 31.0700 -38.9400 80.3000 C 0 0 0 0 0 3 0 0 0 0 0 0 - 31.7620 -38.3580 81.3500 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.0380 -38.7940 81.6500 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.6320 -39.8030 80.9010 C 0 0 0 0 0 3 0 0 0 0 0 0 - 35.3540 -44.5150 76.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8330 -45.5620 74.6810 C 0 0 0 0 0 1 0 0 0 0 0 0 - 35.7350 -44.2270 75.4010 C 0 0 2 0 0 3 0 0 0 0 0 0 - 37.0480 -43.4510 75.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.0400 -42.2980 74.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.0320 -44.0110 75.9720 O 0 0 0 0 0 1 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 4 3 1 0 0 0 0 - 4 7 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 1 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 12 1 0 0 0 0 + 31.3630 -44.6700 73.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6520 -45.8770 72.5020 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.9320 -46.2380 71.3740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.9170 -45.4260 70.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.6500 -44.2180 71.5060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.3620 -43.8390 72.6340 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.1570 -45.8380 69.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.1900 -45.0630 68.4690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.4800 -45.4350 67.3340 C 0 0 0 0 0 3 0 0 0 0 0 0 + 27.7140 -46.5890 67.3410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 27.6690 -47.3700 68.4800 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.3770 -47.0000 69.6170 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.0640 -44.2780 74.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2260 -45.4420 76.3020 C 0 0 0 0 0 1 0 0 0 0 0 0 + 32.8600 -45.2420 74.9340 C 0 0 2 0 0 3 0 0 0 0 0 0 + 34.2880 -44.7070 74.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6160 -44.0700 76.0050 O 0 0 0 0 0 1 0 0 0 0 0 0 + 35.0350 -44.9550 74.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 1 1 0 0 0 0 + 7 4 1 0 0 0 0 8 7 2 0 0 0 0 - 8 9 1 0 0 0 0 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 10 11 1 0 0 0 0 - 12 11 2 0 0 0 0 - 13 1 1 0 0 0 0 - 15 14 1 6 0 0 0 + 11 12 2 0 0 0 0 + 12 7 1 0 0 0 0 + 13 15 1 0 0 0 0 15 16 1 0 0 0 0 - 15 13 1 0 0 0 0 - 16 18 1 0 0 0 0 - 17 16 2 0 0 0 0 + 15 14 1 1 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 M END > <MODEL> 9 > <REMARK> - VINA RESULT: -5.0 4.531 6.799 + VINA RESULT: -4.515 2.478 4.537 + INTER + INTRA: -6.207 + INTER: -5.570 + INTRA: -0.636 + UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -628,12 +664,12 @@ F 4 > <SCORE> --5.0 +-4.515 > <RMSD_LB> -4.531 +2.478 > <RMSD_UB> -6.799 +4.537 $$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand1_docked_flex.pdbqt Tue Dec 21 14:18:33 2021 +0000 @@ -0,0 +1,567 @@ +MODEL 1 +REMARK VINA RESULT: -9.488 0.000 0.000 +REMARK INTER + INTRA: -13.271 +REMARK INTER: -11.622 +REMARK INTRA: -1.650 +REMARK UNBOUND: -1.564 +REMARK Name = +REMARK 5 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_8 +REMARK 2 A between atoms: C_2 and C_13 +REMARK 3 A between atoms: C_8 and C_9 +REMARK 4 A between atoms: C_8 and O_18 +REMARK 5 A between atoms: C_10 and O_18 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 16.180 56.319 12.922 0.00 0.00 +0.000 A +ATOM 2 C UNL 1 16.341 57.632 13.357 0.00 0.00 +0.000 A +ATOM 3 C UNL 1 15.267 58.505 13.283 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 14.020 58.108 12.778 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 13.890 56.782 12.347 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 14.953 55.893 12.416 0.00 0.00 +0.000 A +ENDROOT +BRANCH 4 7 +ATOM 7 C UNL 1 12.880 59.068 12.707 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 11.894 58.937 11.725 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 10.832 59.830 11.647 0.00 0.00 +0.000 A +ATOM 10 C UNL 1 10.738 60.879 12.547 0.00 0.00 +0.000 A +ATOM 11 C UNL 1 11.701 61.025 13.525 0.00 0.00 +0.000 A +ATOM 12 C UNL 1 12.765 60.134 13.606 0.00 0.00 +0.000 A +ENDBRANCH 4 7 +BRANCH 1 13 +ATOM 13 O UNL 1 17.226 55.424 12.988 0.00 0.00 +0.000 OA +BRANCH 13 15 +ATOM 14 C UNL 1 17.571 53.682 14.543 0.00 0.00 +0.000 C +ATOM 15 C UNL 1 16.937 54.049 13.211 0.00 0.00 +0.000 C +BRANCH 15 16 +ATOM 16 C UNL 1 17.488 53.263 12.025 0.00 0.00 +0.000 C +ATOM 17 O UNL 1 17.133 53.631 10.889 0.00 0.00 +0.000 OA +ATOM 18 O UNL 1 18.267 52.319 12.267 0.00 0.00 +0.000 OA +ENDBRANCH 15 16 +ENDBRANCH 13 15 +ENDBRANCH 1 13 +TORSDOF 4 +BEGIN_RES THR A 315 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: CA and CB +REMARK 2 A between atoms: CB and OG1 +ROOT +ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C +ENDROOT +BRANCH 1 2 +ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C +ATOM 3 CG2 THR A 315 13.686 51.713 10.412 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.563 53.776 9.546 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 14.634 54.137 8.791 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL +MODEL 2 +REMARK VINA RESULT: -8.686 3.038 6.782 +REMARK INTER + INTRA: -12.281 +REMARK INTER: -10.844 +REMARK INTRA: -1.437 +REMARK UNBOUND: -1.564 +REMARK Name = +REMARK 5 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_8 +REMARK 2 A between atoms: C_2 and C_13 +REMARK 3 A between atoms: C_8 and C_9 +REMARK 4 A between atoms: C_8 and O_18 +REMARK 5 A between atoms: C_10 and O_18 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 13.712 58.842 13.234 0.00 0.00 +0.000 A +ATOM 2 C UNL 1 15.096 58.815 13.384 0.00 0.00 +0.000 A +ATOM 3 C UNL 1 15.775 57.625 13.173 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 15.110 56.443 12.815 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 13.718 56.502 12.673 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 13.022 57.684 12.877 0.00 0.00 +0.000 A +ENDROOT +BRANCH 4 7 +ATOM 7 C UNL 1 15.865 55.175 12.595 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 16.916 55.118 11.675 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 17.621 53.940 11.458 0.00 0.00 +0.000 A +ATOM 10 C UNL 1 17.283 52.790 12.153 0.00 0.00 +0.000 A +ATOM 11 C UNL 1 16.249 52.826 13.067 0.00 0.00 +0.000 A +ATOM 12 C UNL 1 15.541 54.002 13.286 0.00 0.00 +0.000 A +ENDBRANCH 4 7 +BRANCH 1 13 +ATOM 13 O UNL 1 13.007 60.010 13.430 0.00 0.00 +0.000 OA +BRANCH 13 15 +ATOM 14 C UNL 1 12.608 62.154 12.528 0.00 0.00 +0.000 C +ATOM 15 C UNL 1 12.433 60.660 12.303 0.00 0.00 +0.000 C +BRANCH 15 16 +ATOM 16 C UNL 1 10.976 60.215 12.205 0.00 0.00 +0.000 C +ATOM 17 O UNL 1 10.667 59.509 11.226 0.00 0.00 +0.000 OA +ATOM 18 O UNL 1 10.199 60.571 13.113 0.00 0.00 +0.000 OA +ENDBRANCH 15 16 +ENDBRANCH 13 15 +ENDBRANCH 1 13 +TORSDOF 4 +BEGIN_RES THR A 315 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: CA and CB +REMARK 2 A between atoms: CB and OG1 +ROOT +ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C +ENDROOT +BRANCH 1 2 +ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C +ATOM 3 CG2 THR A 315 13.691 51.713 10.411 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.560 53.780 9.546 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 14.552 54.241 8.844 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL +MODEL 3 +REMARK VINA RESULT: -8.632 3.039 6.858 +REMARK INTER + INTRA: -12.215 +REMARK INTER: -10.896 +REMARK INTRA: -1.319 +REMARK UNBOUND: -1.564 +REMARK Name = +REMARK 5 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_8 +REMARK 2 A between atoms: C_2 and C_13 +REMARK 3 A between atoms: C_8 and C_9 +REMARK 4 A between atoms: C_8 and O_18 +REMARK 5 A between atoms: C_10 and O_18 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 13.762 58.871 13.155 0.00 0.00 +0.000 A +ATOM 2 C UNL 1 13.027 57.745 12.791 0.00 0.00 +0.000 A +ATOM 3 C UNL 1 13.683 56.535 12.626 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 15.068 56.408 12.810 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 15.779 57.559 13.174 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 15.140 58.777 13.347 0.00 0.00 +0.000 A +ENDROOT +BRANCH 4 7 +ATOM 7 C UNL 1 15.749 55.094 12.624 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 15.331 53.964 13.334 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 15.963 52.737 13.173 0.00 0.00 +0.000 A +ATOM 10 C UNL 1 17.034 52.617 12.302 0.00 0.00 +0.000 A +ATOM 11 C UNL 1 17.462 53.720 11.591 0.00 0.00 +0.000 A +ATOM 12 C UNL 1 16.832 54.949 11.751 0.00 0.00 +0.000 A +ENDBRANCH 4 7 +BRANCH 1 13 +ATOM 13 O UNL 1 13.140 60.087 13.333 0.00 0.00 +0.000 OA +BRANCH 13 15 +ATOM 14 C UNL 1 12.688 62.199 12.379 0.00 0.00 +0.000 C +ATOM 15 C UNL 1 12.500 60.698 12.219 0.00 0.00 +0.000 C +BRANCH 15 16 +ATOM 16 C UNL 1 11.041 60.253 12.223 0.00 0.00 +0.000 C +ATOM 17 O UNL 1 10.675 59.511 11.290 0.00 0.00 +0.000 OA +ATOM 18 O UNL 1 10.318 60.642 13.161 0.00 0.00 +0.000 OA +ENDBRANCH 15 16 +ENDBRANCH 13 15 +ENDBRANCH 1 13 +TORSDOF 4 +BEGIN_RES THR A 315 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: CA and CB +REMARK 2 A between atoms: CB and OG1 +ROOT +ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C +ENDROOT +BRANCH 1 2 +ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C +ATOM 3 CG2 THR A 315 13.699 51.713 10.408 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.555 53.786 9.545 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 14.821 53.907 10.333 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL +MODEL 4 +REMARK VINA RESULT: -6.697 6.262 8.774 +REMARK INTER + INTRA: -9.828 +REMARK INTER: -8.140 +REMARK INTRA: -1.688 +REMARK UNBOUND: -1.564 +REMARK Name = +REMARK 5 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_8 +REMARK 2 A between atoms: C_2 and C_13 +REMARK 3 A between atoms: C_8 and C_9 +REMARK 4 A between atoms: C_8 and O_18 +REMARK 5 A between atoms: C_10 and O_18 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 15.045 48.560 17.649 0.00 0.00 +0.000 A +ATOM 2 C UNL 1 16.315 48.960 17.239 0.00 0.00 +0.000 A +ATOM 3 C UNL 1 16.436 50.013 16.346 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 15.317 50.688 15.836 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 14.054 50.260 16.266 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 13.913 49.211 17.162 0.00 0.00 +0.000 A +ENDROOT +BRANCH 4 7 +ATOM 7 C UNL 1 15.474 51.817 14.873 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 14.511 52.827 14.791 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 14.645 53.879 13.893 0.00 0.00 +0.000 A +ATOM 10 C UNL 1 15.744 53.939 13.052 0.00 0.00 +0.000 A +ATOM 11 C UNL 1 16.707 52.952 13.119 0.00 0.00 +0.000 A +ATOM 12 C UNL 1 16.576 51.898 14.015 0.00 0.00 +0.000 A +ENDBRANCH 4 7 +BRANCH 1 13 +ATOM 13 O UNL 1 14.891 47.521 18.541 0.00 0.00 +0.000 OA +BRANCH 13 15 +ATOM 14 C UNL 1 15.281 47.659 20.865 0.00 0.00 +0.000 C +ATOM 15 C UNL 1 14.227 47.772 19.775 0.00 0.00 +0.000 C +BRANCH 15 16 +ATOM 16 C UNL 1 13.093 46.760 19.903 0.00 0.00 +0.000 C +ATOM 17 O UNL 1 11.971 47.114 19.492 0.00 0.00 +0.000 OA +ATOM 18 O UNL 1 13.363 45.645 20.392 0.00 0.00 +0.000 OA +ENDBRANCH 15 16 +ENDBRANCH 13 15 +ENDBRANCH 1 13 +TORSDOF 4 +BEGIN_RES THR A 315 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: CA and CB +REMARK 2 A between atoms: CB and OG1 +ROOT +ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C +ENDROOT +BRANCH 1 2 +ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C +ATOM 3 CG2 THR A 315 13.627 51.712 10.426 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.598 53.729 9.551 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 14.719 54.044 10.320 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL +MODEL 5 +REMARK VINA RESULT: -6.680 3.113 4.658 +REMARK INTER + INTRA: -9.807 +REMARK INTER: -8.214 +REMARK INTRA: -1.593 +REMARK UNBOUND: -1.564 +REMARK Name = +REMARK 5 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_8 +REMARK 2 A between atoms: C_2 and C_13 +REMARK 3 A between atoms: C_8 and C_9 +REMARK 4 A between atoms: C_8 and O_18 +REMARK 5 A between atoms: C_10 and O_18 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 15.750 52.139 14.404 0.00 0.00 +0.000 A +ATOM 2 C UNL 1 14.456 52.482 14.019 0.00 0.00 +0.000 A +ATOM 3 C UNL 1 14.194 53.782 13.615 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 15.192 54.767 13.584 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 16.482 54.391 13.979 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 16.764 53.095 14.383 0.00 0.00 +0.000 A +ENDROOT +BRANCH 4 7 +ATOM 7 C UNL 1 14.883 56.159 13.147 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 15.855 57.162 13.210 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 15.575 58.463 12.811 0.00 0.00 +0.000 A +ATOM 10 C UNL 1 14.312 58.791 12.346 0.00 0.00 +0.000 A +ATOM 11 C UNL 1 13.338 57.815 12.274 0.00 0.00 +0.000 A +ATOM 12 C UNL 1 13.614 56.512 12.674 0.00 0.00 +0.000 A +ENDBRANCH 4 7 +BRANCH 1 13 +ATOM 13 O UNL 1 16.045 50.855 14.806 0.00 0.00 +0.000 OA +BRANCH 13 15 +ATOM 14 C UNL 1 17.071 49.661 16.566 0.00 0.00 +0.000 C +ATOM 15 C UNL 1 15.870 50.508 16.175 0.00 0.00 +0.000 C +BRANCH 15 16 +ATOM 16 C UNL 1 14.533 49.782 16.300 0.00 0.00 +0.000 C +ATOM 17 O UNL 1 13.956 49.849 17.403 0.00 0.00 +0.000 OA +ATOM 18 O UNL 1 14.100 49.188 15.293 0.00 0.00 +0.000 OA +ENDBRANCH 15 16 +ENDBRANCH 13 15 +ENDBRANCH 1 13 +TORSDOF 4 +BEGIN_RES THR A 315 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: CA and CB +REMARK 2 A between atoms: CB and OG1 +ROOT +ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C +ENDROOT +BRANCH 1 2 +ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C +ATOM 3 CG2 THR A 315 13.640 51.712 10.423 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.590 53.739 9.550 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 15.170 53.418 10.066 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL +MODEL 6 +REMARK VINA RESULT: -6.663 3.560 7.618 +REMARK INTER + INTRA: -9.786 +REMARK INTER: -8.172 +REMARK INTRA: -1.614 +REMARK UNBOUND: -1.564 +REMARK Name = +REMARK 5 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_8 +REMARK 2 A between atoms: C_2 and C_13 +REMARK 3 A between atoms: C_8 and C_9 +REMARK 4 A between atoms: C_8 and O_18 +REMARK 5 A between atoms: C_10 and O_18 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 15.120 53.484 13.299 0.00 0.00 +0.000 A +ATOM 2 C UNL 1 14.427 53.540 14.506 0.00 0.00 +0.000 A +ATOM 3 C UNL 1 14.559 52.497 15.410 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 15.367 51.382 15.145 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 16.050 51.355 13.922 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 15.933 52.390 13.008 0.00 0.00 +0.000 A +ENDROOT +BRANCH 4 7 +ATOM 7 C UNL 1 15.491 50.272 16.134 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 14.355 49.705 16.720 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 14.459 48.676 17.647 0.00 0.00 +0.000 A +ATOM 10 C UNL 1 15.706 48.195 18.014 0.00 0.00 +0.000 A +ATOM 11 C UNL 1 16.840 48.740 17.446 0.00 0.00 +0.000 A +ATOM 12 C UNL 1 16.739 49.771 16.519 0.00 0.00 +0.000 A +ENDBRANCH 4 7 +BRANCH 1 13 +ATOM 13 O UNL 1 15.015 54.507 12.382 0.00 0.00 +0.000 OA +BRANCH 13 15 +ATOM 14 C UNL 1 14.930 56.852 12.118 0.00 0.00 +0.000 C +ATOM 15 C UNL 1 15.789 55.685 12.579 0.00 0.00 +0.000 C +BRANCH 15 16 +ATOM 16 C UNL 1 17.086 55.522 11.792 0.00 0.00 +0.000 C +ATOM 17 O UNL 1 18.142 55.459 12.451 0.00 0.00 +0.000 OA +ATOM 18 O UNL 1 17.005 55.447 10.550 0.00 0.00 +0.000 OA +ENDBRANCH 15 16 +ENDBRANCH 13 15 +ENDBRANCH 1 13 +TORSDOF 4 +BEGIN_RES THR A 315 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: CA and CB +REMARK 2 A between atoms: CB and OG1 +ROOT +ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C +ENDROOT +BRANCH 1 2 +ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C +ATOM 3 CG2 THR A 315 13.437 51.727 10.468 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.698 53.566 9.571 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 14.593 54.361 9.819 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL +MODEL 7 +REMARK VINA RESULT: -6.646 3.361 7.397 +REMARK INTER + INTRA: -9.765 +REMARK INTER: -8.730 +REMARK INTRA: -1.035 +REMARK UNBOUND: -1.564 +REMARK Name = +REMARK 5 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_8 +REMARK 2 A between atoms: C_2 and C_13 +REMARK 3 A between atoms: C_8 and C_9 +REMARK 4 A between atoms: C_8 and O_18 +REMARK 5 A between atoms: C_10 and O_18 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 15.583 53.968 12.922 0.00 0.00 +0.000 A +ATOM 2 C UNL 1 14.623 53.960 13.931 0.00 0.00 +0.000 A +ATOM 3 C UNL 1 14.588 52.898 14.822 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 15.487 51.826 14.736 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 16.439 51.862 13.709 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 16.492 52.917 12.811 0.00 0.00 +0.000 A +ENDROOT +BRANCH 4 7 +ATOM 7 C UNL 1 15.427 50.694 15.706 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 16.597 50.094 16.180 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 16.552 49.035 17.079 0.00 0.00 +0.000 A +ATOM 10 C UNL 1 15.331 48.548 17.517 0.00 0.00 +0.000 A +ATOM 11 C UNL 1 14.163 49.127 17.061 0.00 0.00 +0.000 A +ATOM 12 C UNL 1 14.205 50.186 16.161 0.00 0.00 +0.000 A +ENDBRANCH 4 7 +BRANCH 1 13 +ATOM 13 O UNL 1 15.649 55.011 12.024 0.00 0.00 +0.000 OA +BRANCH 13 15 +ATOM 14 C UNL 1 17.436 55.678 13.415 0.00 0.00 +0.000 C +ATOM 15 C UNL 1 16.461 56.135 12.341 0.00 0.00 +0.000 C +BRANCH 15 16 +ATOM 16 C UNL 1 15.536 57.264 12.784 0.00 0.00 +0.000 C +ATOM 17 O UNL 1 14.355 57.214 12.390 0.00 0.00 +0.000 OA +ATOM 18 O UNL 1 16.013 58.149 13.522 0.00 0.00 +0.000 OA +ENDBRANCH 15 16 +ENDBRANCH 13 15 +ENDBRANCH 1 13 +TORSDOF 4 +BEGIN_RES THR A 315 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: CA and CB +REMARK 2 A between atoms: CB and OG1 +ROOT +ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C +ENDROOT +BRANCH 1 2 +ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C +ATOM 3 CG2 THR A 315 13.592 51.712 10.434 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.618 53.699 9.554 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 14.608 54.217 8.892 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL +MODEL 8 +REMARK VINA RESULT: -6.566 7.777 12.519 +REMARK INTER + INTRA: -9.666 +REMARK INTER: -8.075 +REMARK INTRA: -1.591 +REMARK UNBOUND: -1.564 +REMARK Name = +REMARK 5 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_8 +REMARK 2 A between atoms: C_2 and C_13 +REMARK 3 A between atoms: C_8 and C_9 +REMARK 4 A between atoms: C_8 and O_18 +REMARK 5 A between atoms: C_10 and O_18 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 15.695 47.302 18.599 0.00 0.00 +0.000 A +ATOM 2 C UNL 1 16.424 47.247 17.413 0.00 0.00 +0.000 A +ATOM 3 C UNL 1 17.805 47.144 17.474 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 18.494 47.099 18.695 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 17.733 47.159 19.869 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 16.350 47.258 19.828 0.00 0.00 +0.000 A +ENDROOT +BRANCH 4 7 +ATOM 7 C UNL 1 19.982 46.991 18.732 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 20.782 48.135 18.803 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 22.168 48.046 18.832 0.00 0.00 +0.000 A +ATOM 10 C UNL 1 22.785 46.806 18.783 0.00 0.00 +0.000 A +ATOM 11 C UNL 1 22.013 45.663 18.715 0.00 0.00 +0.000 A +ATOM 12 C UNL 1 20.626 45.750 18.685 0.00 0.00 +0.000 A +ENDBRANCH 4 7 +BRANCH 1 13 +ATOM 13 O UNL 1 14.321 47.398 18.573 0.00 0.00 +0.000 OA +BRANCH 13 15 +ATOM 14 C UNL 1 12.406 48.485 19.425 0.00 0.00 +0.000 C +ATOM 15 C UNL 1 13.722 48.684 18.689 0.00 0.00 +0.000 C +BRANCH 15 16 +ATOM 16 C UNL 1 13.565 49.249 17.281 0.00 0.00 +0.000 C +ATOM 17 O UNL 1 14.306 50.202 16.969 0.00 0.00 +0.000 OA +ATOM 18 O UNL 1 12.724 48.715 16.532 0.00 0.00 +0.000 OA +ENDBRANCH 15 16 +ENDBRANCH 13 15 +ENDBRANCH 1 13 +TORSDOF 4 +BEGIN_RES THR A 315 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: CA and CB +REMARK 2 A between atoms: CB and OG1 +ROOT +ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C +ENDROOT +BRANCH 1 2 +ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C +ATOM 3 CG2 THR A 315 13.568 51.713 10.440 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.631 53.679 9.556 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 14.438 54.491 9.650 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL +MODEL 9 +REMARK VINA RESULT: -6.512 5.842 9.536 +REMARK INTER + INTRA: -9.599 +REMARK INTER: -8.034 +REMARK INTRA: -1.564 +REMARK UNBOUND: -1.564 +REMARK Name = +REMARK 5 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_8 +REMARK 2 A between atoms: C_2 and C_13 +REMARK 3 A between atoms: C_8 and C_9 +REMARK 4 A between atoms: C_8 and O_18 +REMARK 5 A between atoms: C_10 and O_18 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 15.749 50.967 15.559 0.00 0.00 +0.000 A +ATOM 2 C UNL 1 14.383 50.812 15.783 0.00 0.00 +0.000 A +ATOM 3 C UNL 1 13.949 49.822 16.652 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 14.843 48.966 17.310 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 16.210 49.146 17.063 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 16.663 50.133 16.201 0.00 0.00 +0.000 A +ENDROOT +BRANCH 4 7 +ATOM 7 C UNL 1 14.350 47.908 18.239 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 13.052 47.958 18.756 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 12.584 46.981 19.627 0.00 0.00 +0.000 A +ATOM 10 C UNL 1 13.410 45.935 20.004 0.00 0.00 +0.000 A +ATOM 11 C UNL 1 14.695 45.866 19.504 0.00 0.00 +0.000 A +ATOM 12 C UNL 1 15.166 46.843 18.633 0.00 0.00 +0.000 A +ENDBRANCH 4 7 +BRANCH 1 13 +ATOM 13 O UNL 1 16.214 51.944 14.707 0.00 0.00 +0.000 OA +BRANCH 13 15 +ATOM 14 C UNL 1 16.652 51.842 12.389 0.00 0.00 +0.000 C +ATOM 15 C UNL 1 15.585 52.104 13.441 0.00 0.00 +0.000 C +BRANCH 15 16 +ATOM 16 C UNL 1 14.999 53.512 13.390 0.00 0.00 +0.000 C +ATOM 17 O UNL 1 15.424 54.269 12.497 0.00 0.00 +0.000 OA +ATOM 18 O UNL 1 14.125 53.806 14.230 0.00 0.00 +0.000 OA +ENDBRANCH 15 16 +ENDBRANCH 13 15 +ENDBRANCH 1 13 +TORSDOF 4 +BEGIN_RES THR A 315 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: CA and CB +REMARK 2 A between atoms: CB and OG1 +ROOT +ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C +ENDROOT +BRANCH 1 2 +ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C +ATOM 3 CG2 THR A 315 13.346 51.743 10.485 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.737 53.484 9.584 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 15.314 52.876 9.641 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL
--- a/test-data/ligand2_docked.sdf Tue Jul 28 08:13:41 2020 -0400 +++ b/test-data/ligand2_docked.sdf Tue Dec 21 14:18:33 2021 +0000 @@ -1,23 +1,23 @@ = - OpenBabel07272015563D + OpenBabel11082113133D 16 16 0 0 0 0 0 0 0 0999 V2000 - 30.6630 -43.6920 75.9580 C 0 0 0 0 0 1 0 0 0 0 0 0 - 34.9860 -42.7620 78.3530 C 0 0 0 0 0 1 0 0 0 0 0 0 - 32.1620 -43.8570 76.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8840 -43.2860 77.0850 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.2670 -43.4120 77.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9330 -44.1500 76.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2380 -44.7360 75.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8570 -44.5700 75.0810 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.9310 -45.5200 74.0510 C 0 0 0 0 0 1 0 0 0 0 0 0 - 37.2490 -43.5480 75.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.3550 -44.3030 76.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 - 37.0120 -42.4630 75.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 - 36.7080 -45.0190 76.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 - 38.6290 -44.1290 75.4640 C 0 0 0 0 0 2 0 0 0 0 0 0 - 38.5260 -46.2360 74.4260 C 0 0 0 0 0 1 0 0 0 0 0 0 - 38.8100 -44.8480 74.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6810 -43.7000 75.9980 C 0 0 0 0 0 1 0 0 0 0 0 0 + 35.0390 -42.7570 78.3220 C 0 0 0 0 0 1 0 0 0 0 0 0 + 32.1820 -43.8610 76.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9190 -43.2870 77.0890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.3040 -43.4090 77.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9560 -44.1440 76.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2460 -44.7330 75.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8630 -44.5710 75.0850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.9240 -45.5140 74.0210 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.2610 -43.5180 75.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3800 -44.2920 76.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0130 -42.4230 75.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.7440 -45.0200 76.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 38.6420 -44.0900 75.3840 C 0 0 0 0 0 2 0 0 0 0 0 0 + 38.5370 -46.2430 74.4440 C 0 0 0 0 0 1 0 0 0 0 0 0 + 38.7820 -44.8570 74.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 @@ -39,7 +39,11 @@ 1 > <REMARK> - VINA RESULT: -4.9 0.000 0.000 + VINA RESULT: -4.845 0.000 0.000 + INTER + INTRA: -6.001 + INTER: -5.795 + INTRA: -0.206 + UNBOUND: -0.307 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -57,7 +61,7 @@ F 3 > <SCORE> --4.9 +-4.845 > <RMSD_LB> 0.000 @@ -67,30 +71,30 @@ $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 16 16 0 0 0 0 0 0 0 0999 V2000 - 30.6380 -43.6200 76.0040 C 0 0 0 0 0 1 0 0 0 0 0 0 - 34.8470 -45.5590 74.0520 C 0 0 0 0 0 1 0 0 0 0 0 0 - 32.1370 -43.7980 76.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8070 -44.5440 75.1040 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.1860 -44.7340 75.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9040 -44.1390 76.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2610 -43.3840 77.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8790 -43.2340 77.0900 C 0 0 0 0 0 3 0 0 0 0 0 0 - 35.0070 -42.7480 78.3160 C 0 0 0 0 0 1 0 0 0 0 0 0 - 37.2350 -43.5470 75.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.3240 -44.3110 76.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 - 37.0170 -42.4440 75.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 - 36.6610 -45.0490 76.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 - 38.6100 -44.1400 75.4930 C 0 0 0 0 0 2 0 0 0 0 0 0 - 38.5170 -46.2330 74.4250 C 0 0 0 0 0 1 0 0 0 0 0 0 - 38.7920 -44.8410 74.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.7120 -43.8480 76.1330 C 0 0 0 0 0 1 0 0 0 0 0 0 + 34.9570 -45.5640 74.0540 C 0 0 0 0 0 1 0 0 0 0 0 0 + 32.2200 -43.9560 76.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8990 -44.6580 75.1680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.2860 -44.7840 75.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0010 -44.1690 76.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3490 -43.4560 77.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9600 -43.3700 77.1690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.0930 -42.7990 78.3490 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.2860 -43.5010 75.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4290 -44.2750 76.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0040 -42.4320 75.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.8150 -44.9700 76.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 38.6820 -44.0380 75.3960 C 0 0 0 0 0 2 0 0 0 0 0 0 + 38.5900 -46.2000 74.4740 C 0 0 0 0 0 1 0 0 0 0 0 0 + 38.8490 -44.8180 74.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 - 4 5 1 0 0 0 0 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 @@ -107,7 +111,11 @@ 2 > <REMARK> - VINA RESULT: -4.9 0.054 2.245 + VINA RESULT: -4.828 0.097 2.247 + INTER + INTRA: -5.981 + INTER: -5.781 + INTRA: -0.201 + UNBOUND: -0.307 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -125,35 +133,35 @@ F 3 > <SCORE> --4.9 +-4.828 > <RMSD_LB> -0.054 +0.097 > <RMSD_UB> -2.245 +2.247 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 16 16 0 0 0 0 0 0 0 0999 V2000 - 38.0230 -46.2220 74.8450 C 0 0 0 0 0 1 0 0 0 0 0 0 - 33.2980 -45.4940 73.2830 C 0 0 0 0 0 1 0 0 0 0 0 0 - 36.6490 -45.6390 75.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.6310 -45.8040 74.1540 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.3560 -45.2750 74.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1160 -44.5520 75.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.1210 -44.3600 76.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.3760 -44.9120 76.2320 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.8910 -43.5790 77.7450 C 0 0 0 0 0 1 0 0 0 0 0 0 - 31.7380 -44.6630 76.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8230 -43.9830 75.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7530 -45.7780 76.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7190 -43.0170 75.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 - 30.4130 -43.9890 75.9400 C 0 0 0 0 0 2 0 0 0 0 0 0 - 29.7710 -44.0660 73.6790 C 0 0 0 0 0 1 0 0 0 0 0 0 - 30.3520 -43.2890 74.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0370 -46.2300 74.8090 C 0 0 0 0 0 1 0 0 0 0 0 0 + 33.2950 -45.5370 73.2860 C 0 0 0 0 0 1 0 0 0 0 0 0 + 36.6620 -45.6550 75.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6370 -45.8290 74.1380 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.3610 -45.3070 74.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1270 -44.5790 75.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1400 -44.3770 76.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3950 -44.9230 76.2050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.9170 -43.5910 77.7240 C 0 0 0 0 0 1 0 0 0 0 0 0 + 31.7520 -44.7030 76.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8330 -44.0160 75.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7730 -45.8210 76.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7250 -43.0490 75.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4240 -44.0310 75.9480 C 0 0 0 0 0 2 0 0 0 0 0 0 + 29.8220 -44.0180 73.6750 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.3740 -43.2790 74.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 @@ -175,7 +183,11 @@ 3 > <REMARK> - VINA RESULT: -4.9 2.926 5.781 + VINA RESULT: -4.775 2.932 5.781 + INTER + INTRA: -5.919 + INTER: -5.651 + INTRA: -0.268 + UNBOUND: -0.307 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -193,35 +205,35 @@ F 3 > <SCORE> --4.9 +-4.775 > <RMSD_LB> -2.926 +2.932 > <RMSD_UB> 5.781 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 16 16 0 0 0 0 0 0 0 0999 V2000 - 38.0050 -46.2210 74.8190 C 0 0 0 0 0 1 0 0 0 0 0 0 - 34.8850 -43.6110 77.7760 C 0 0 0 0 0 1 0 0 0 0 0 0 - 36.6360 -45.6310 75.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.3620 -44.9220 76.2270 C 0 0 0 0 0 3 0 0 0 0 0 0 - 35.1100 -44.3700 76.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1040 -44.5530 75.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3420 -45.2690 74.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.6140 -45.7970 74.1430 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.2760 -45.4880 73.3030 C 0 0 0 0 0 1 0 0 0 0 0 0 - 31.7240 -44.7130 76.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7980 -44.0100 75.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7600 -45.8260 76.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6750 -43.0460 75.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3870 -44.0650 75.9250 C 0 0 0 0 0 2 0 0 0 0 0 0 - 29.8160 -44.0300 73.6440 C 0 0 0 0 0 1 0 0 0 0 0 0 - 30.3450 -43.2990 74.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0090 -46.2360 74.8200 C 0 0 0 0 0 1 0 0 0 0 0 0 + 34.9070 -43.5950 77.7690 C 0 0 0 0 0 1 0 0 0 0 0 0 + 36.6430 -45.6380 75.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3740 -44.9210 76.2240 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.1250 -44.3620 76.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1160 -44.5460 75.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3480 -45.2690 74.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6180 -45.8050 74.1470 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.2800 -45.4890 73.3100 C 0 0 0 0 0 1 0 0 0 0 0 0 + 31.7370 -44.6920 76.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8130 -43.9960 75.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7670 -45.8050 76.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6950 -43.0310 75.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4030 -44.0380 75.9270 C 0 0 0 0 0 2 0 0 0 0 0 0 + 29.8110 -44.0700 73.6510 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.3510 -43.3070 74.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 @@ -243,7 +255,11 @@ 4 > <REMARK> - VINA RESULT: -4.8 2.936 5.356 + VINA RESULT: -4.759 2.937 5.352 + INTER + INTRA: -5.900 + INTER: -5.644 + INTRA: -0.255 + UNBOUND: -0.307 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -261,125 +277,61 @@ F 3 > <SCORE> --4.8 +-4.759 > <RMSD_LB> -2.936 +2.937 > <RMSD_UB> -5.356 +5.352 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 16 16 0 0 0 0 0 0 0 0999 V2000 - 33.2290 -45.8600 73.2900 C 0 0 0 0 0 1 0 0 0 0 0 0 - 35.8690 -43.7300 77.0020 C 0 0 0 0 0 1 0 0 0 0 0 0 - 33.2580 -45.0660 74.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.4600 -44.7550 75.1960 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.5240 -44.0310 76.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3120 -43.6120 76.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0760 -43.9130 76.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0820 -44.6420 75.1760 C 0 0 0 0 0 3 0 0 0 0 0 0 - 30.7650 -43.4850 76.9630 C 0 0 0 0 0 1 0 0 0 0 0 0 - 33.4340 -41.5330 78.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3240 -42.8700 78.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2510 -40.7400 77.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2460 -43.3800 79.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.8510 -41.0030 79.6230 C 0 0 0 0 0 2 0 0 0 0 0 0 - 35.8650 -39.8690 80.0590 C 0 0 0 0 0 1 0 0 0 0 0 0 - 34.5380 -39.7800 79.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6230 -46.0390 72.0450 C 0 0 0 0 0 1 0 0 0 0 0 0 + 35.6940 -44.9840 74.8020 C 0 0 0 0 0 1 0 0 0 0 0 0 + 32.2260 -45.6150 73.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6000 -45.4850 73.5120 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.1910 -45.1040 74.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3420 -44.8470 75.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9480 -44.9740 75.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4220 -45.3620 74.4650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.0200 -44.7170 76.8500 C 0 0 0 0 0 1 0 0 0 0 0 0 + 33.9900 -43.1950 77.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9010 -44.4580 77.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3660 -42.2390 77.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2480 -45.1730 77.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9710 -42.9650 78.6340 C 0 0 0 0 0 2 0 0 0 0 0 0 + 35.3290 -40.8300 79.5540 C 0 0 0 0 0 1 0 0 0 0 0 0 + 34.5300 -42.0110 79.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 - 3 8 2 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 6 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 1 0 0 0 0 5 2 1 0 0 0 0 + 5 6 2 0 0 0 0 6 11 1 0 0 0 0 - 7 6 2 0 0 0 0 + 7 6 1 0 0 0 0 7 9 1 0 0 0 0 - 8 7 1 0 0 0 0 + 8 7 2 0 0 0 0 10 14 1 0 0 0 0 11 10 1 0 0 0 0 11 13 1 0 0 0 0 12 10 2 0 0 0 0 - 16 14 1 0 0 0 0 - 16 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 16 1 0 0 0 0 M END > <MODEL> 5 > <REMARK> - VINA RESULT: -4.4 3.022 4.768 - Name = - 7 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_1 and C_5 - 2 A between atoms: C_2 and C_12 - 3 A between atoms: C_2 and O_15 - 4 A between atoms: C_3 and O_15 - 5 A between atoms: C_4 and C_7 - 6 A between atoms: C_8 and N_13 - 7 A between atoms: C_9 and C_11 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 3 - -> <SCORE> --4.4 - -> <RMSD_LB> -3.022 - -> <RMSD_UB> -4.768 - -$$$$ -= - OpenBabel07272015563D - - 16 16 0 0 0 0 0 0 0 0999 V2000 - 34.1020 -42.8360 78.0350 C 0 0 0 0 0 1 0 0 0 0 0 0 - 30.2120 -43.8830 75.0250 C 0 0 0 0 0 1 0 0 0 0 0 0 - 33.5570 -43.5290 76.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2170 -43.4180 76.4600 C 0 0 0 0 0 3 0 0 0 0 0 0 - 31.6800 -44.0490 75.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5460 -44.8210 74.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9050 -44.9610 74.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3790 -44.3080 76.0060 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.8500 -45.7930 74.0470 C 0 0 0 0 0 1 0 0 0 0 0 0 - 31.9210 -44.9500 72.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0410 -45.4940 73.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4780 -43.9270 71.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7570 -46.4300 73.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 30.9930 -45.6600 71.2190 C 0 0 0 0 0 2 0 0 0 0 0 0 - 28.7910 -46.1550 71.8790 C 0 0 0 0 0 1 0 0 0 0 0 0 - 30.1510 -46.5830 71.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 5 1 0 0 0 0 - 3 1 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 7 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 3 2 0 0 0 0 - 9 7 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 13 1 0 0 0 0 - 11 6 1 0 0 0 0 - 12 10 2 0 0 0 0 - 14 16 1 0 0 0 0 - 14 10 1 0 0 0 0 - 16 15 1 0 0 0 0 -M END -> <MODEL> -6 - -> <REMARK> - VINA RESULT: -4.4 3.619 5.454 + VINA RESULT: -4.687 2.632 4.455 + INTER + INTRA: -5.815 + INTER: -5.728 + INTRA: -0.088 + UNBOUND: -0.307 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -397,57 +349,61 @@ F 3 > <SCORE> --4.4 +-4.687 > <RMSD_LB> -3.619 +2.632 > <RMSD_UB> -5.454 +4.455 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 16 16 0 0 0 0 0 0 0 0999 V2000 - 37.6660 -45.0510 74.2760 C 0 0 0 0 0 1 0 0 0 0 0 0 - 34.2170 -43.3860 77.5340 C 0 0 0 0 0 1 0 0 0 0 0 0 - 36.2250 -44.9910 74.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8580 -44.2660 75.8520 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.5410 -44.1940 76.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5660 -44.8900 75.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.8990 -45.6390 74.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.2350 -45.6720 74.0350 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.8740 -46.4020 73.6340 C 0 0 0 0 0 1 0 0 0 0 0 0 - 31.2640 -44.0020 75.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.1980 -44.8530 75.9900 N 0 0 0 0 0 0 0 0 0 0 0 0 - 31.3560 -43.3450 74.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 - 31.9190 -45.5020 76.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 - 30.0390 -43.8400 76.3840 C 0 0 0 0 0 2 0 0 0 0 0 0 - 30.6240 -41.9060 77.5880 C 0 0 0 0 0 1 0 0 0 0 0 0 - 30.3200 -43.2980 77.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7290 -46.0370 72.1170 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.9150 -44.5810 76.8610 C 0 0 0 0 0 1 0 0 0 0 0 0 + 32.2770 -45.5910 73.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4290 -45.3000 74.5120 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.8990 -44.8810 75.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2880 -44.7550 75.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1770 -45.0340 74.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6420 -45.4460 73.6480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.6680 -44.8950 75.0110 C 0 0 0 0 0 1 0 0 0 0 0 0 + 33.8920 -43.0420 77.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8210 -44.3200 77.1720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2680 -42.1070 77.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1640 -45.0130 77.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8510 -42.7670 78.7110 C 0 0 0 0 0 2 0 0 0 0 0 0 + 35.1300 -40.6520 79.7000 C 0 0 0 0 0 1 0 0 0 0 0 0 + 35.4700 -41.5090 78.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 + 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 5 2 1 0 0 0 0 6 11 1 0 0 0 0 - 6 5 1 0 0 0 0 + 7 9 1 0 0 0 0 7 6 2 0 0 0 0 8 7 1 0 0 0 0 - 8 3 2 0 0 0 0 - 9 7 1 0 0 0 0 - 10 11 1 0 0 0 0 10 14 1 0 0 0 0 + 11 10 1 0 0 0 0 11 13 1 0 0 0 0 12 10 2 0 0 0 0 - 14 16 1 0 0 0 0 - 15 16 1 0 0 0 0 + 16 14 1 0 0 0 0 + 16 15 1 0 0 0 0 M END > <MODEL> -7 +6 > <REMARK> - VINA RESULT: -4.4 2.872 5.439 + VINA RESULT: -4.581 2.572 4.212 + INTER + INTRA: -5.691 + INTER: -5.578 + INTRA: -0.113 + UNBOUND: -0.307 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -465,57 +421,61 @@ F 3 > <SCORE> --4.4 +-4.581 > <RMSD_LB> -2.872 +2.572 > <RMSD_UB> -5.439 +4.212 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 16 16 0 0 0 0 0 0 0 0999 V2000 - 33.0000 -46.1400 73.3060 C 0 0 0 0 0 1 0 0 0 0 0 0 - 30.2820 -43.6030 76.6920 C 0 0 0 0 0 1 0 0 0 0 0 0 - 32.9430 -45.2800 74.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7280 -44.8410 75.0580 C 0 0 0 0 0 3 0 0 0 0 0 0 - 31.6390 -44.0430 76.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8370 -43.6810 76.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.0840 -44.1000 76.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1040 -44.8940 75.1990 C 0 0 0 0 0 3 0 0 0 0 0 0 - 35.3820 -43.7140 77.0000 C 0 0 0 0 0 1 0 0 0 0 0 0 - 32.8340 -41.5100 78.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7990 -42.8550 78.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6140 -40.7950 77.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7430 -43.3080 78.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2110 -40.8640 79.3090 C 0 0 0 0 0 2 0 0 0 0 0 0 - 35.4760 -40.2630 79.5100 C 0 0 0 0 0 1 0 0 0 0 0 0 - 34.1610 -39.8380 79.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8780 -46.4690 70.7040 C 0 0 0 0 0 1 0 0 0 0 0 0 + 29.4400 -42.8470 74.1470 C 0 0 0 0 0 1 0 0 0 0 0 0 + 29.7110 -45.8210 71.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2560 -44.6960 72.4600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.0000 -44.0690 73.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2540 -44.6150 73.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7500 -45.7480 73.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9580 -46.3250 72.1210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.0960 -46.3430 73.4230 C 0 0 0 0 0 1 0 0 0 0 0 0 + 31.9250 -44.1990 76.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0600 -44.0030 74.7870 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3090 -45.1210 76.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7700 -43.3890 74.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5600 -43.1640 76.9980 C 0 0 0 0 0 2 0 0 0 0 0 0 + 30.9420 -41.4790 77.2660 C 0 0 0 0 0 1 0 0 0 0 0 0 + 32.1830 -41.8500 76.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 3 8 1 0 0 0 0 - 4 5 1 0 0 0 0 + 3 8 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 5 2 1 0 0 0 0 - 5 6 2 0 0 0 0 6 11 1 0 0 0 0 - 7 6 1 0 0 0 0 7 9 1 0 0 0 0 - 8 7 2 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 10 1 0 0 0 0 - 11 13 1 0 0 0 0 - 12 10 2 0 0 0 0 + 13 11 1 0 0 0 0 16 14 1 0 0 0 0 16 15 1 0 0 0 0 M END > <MODEL> -8 +7 > <REMARK> - VINA RESULT: -4.3 3.225 4.866 + VINA RESULT: -4.174 3.951 5.866 + INTER + INTRA: -5.213 + INTER: -4.889 + INTRA: -0.324 + UNBOUND: -0.307 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -533,35 +493,35 @@ F 3 > <SCORE> --4.3 +-4.174 > <RMSD_LB> -3.225 +3.951 > <RMSD_UB> -4.866 +5.866 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 16 16 0 0 0 0 0 0 0 0999 V2000 - 35.5480 -45.7130 74.5570 C 0 0 0 0 0 1 0 0 0 0 0 0 - 31.3000 -46.2290 71.9160 C 0 0 0 0 0 1 0 0 0 0 0 0 - 34.0930 -45.3600 74.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3660 -45.9050 73.3020 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.0260 -45.5970 73.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4110 -44.6960 73.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.1140 -44.1190 75.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.4520 -44.4680 75.1980 C 0 0 0 0 0 3 0 0 0 0 0 0 - 31.4790 -43.1430 75.9840 C 0 0 0 0 0 1 0 0 0 0 0 0 - 29.5910 -43.3600 72.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.0360 -44.3410 73.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 - 30.2420 -42.8290 72.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.3620 -44.8570 74.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 - 28.1920 -42.8760 73.2290 C 0 0 0 0 0 2 0 0 0 0 0 0 - 28.2990 -41.2320 74.9080 C 0 0 0 0 0 1 0 0 0 0 0 0 - 27.9580 -42.5780 74.5830 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0370 -45.4910 74.3840 C 0 0 0 0 0 1 0 0 0 0 0 0 + 31.0070 -46.3070 71.4890 C 0 0 0 0 0 1 0 0 0 0 0 0 + 33.5730 -45.2500 74.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9550 -45.8380 73.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.6110 -45.6330 72.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.8750 -44.7940 73.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4660 -44.1760 74.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8150 -44.4210 74.9070 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.7000 -43.2640 75.5830 C 0 0 0 0 0 1 0 0 0 0 0 0 + 29.0120 -43.5220 72.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.4900 -44.5460 73.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 29.6720 -42.8320 71.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8350 -45.1760 73.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.5550 -43.2010 72.7420 C 0 0 0 0 0 2 0 0 0 0 0 0 + 27.5770 -41.5680 74.4340 C 0 0 0 0 0 1 0 0 0 0 0 0 + 27.2280 -42.9030 74.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 3 8 1 0 0 0 0 @@ -580,10 +540,14 @@ 16 15 1 0 0 0 0 M END > <MODEL> -9 +8 > <REMARK> - VINA RESULT: -4.3 4.096 6.992 + VINA RESULT: -4.038 4.572 7.435 + INTER + INTRA: -5.052 + INTER: -4.719 + INTRA: -0.333 + UNBOUND: -0.307 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -601,12 +565,84 @@ F 3 > <SCORE> --4.3 +-4.038 > <RMSD_LB> -4.096 +4.572 > <RMSD_UB> -6.992 +7.435 $$$$ += + OpenBabel11082113133D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 34.4950 -43.2680 77.7490 C 0 0 0 0 0 1 0 0 0 0 0 0 + 33.8350 -46.0820 73.6330 C 0 0 0 0 0 1 0 0 0 0 0 0 + 33.5820 -43.7940 76.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0580 -44.6530 75.6840 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.2460 -45.1510 74.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9000 -44.7540 74.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3830 -43.8830 75.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2480 -43.4180 76.6160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.9470 -43.4340 75.6300 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.7110 -44.5670 72.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.0260 -45.2340 73.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3260 -43.6090 72.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6230 -46.1240 73.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 29.4780 -45.0390 71.7820 C 0 0 0 0 0 2 0 0 0 0 0 0 + 27.4870 -44.0680 72.5720 C 0 0 0 0 0 1 0 0 0 0 0 0 + 28.3670 -45.1880 72.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 5 1 0 0 0 0 + 3 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 3 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 6 1 0 0 0 0 + 12 10 2 0 0 0 0 + 14 10 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <MODEL> +9 + +> <REMARK> + VINA RESULT: -3.825 3.905 6.318 + INTER + INTRA: -4.803 + INTER: -4.496 + INTRA: -0.307 + UNBOUND: -0.307 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_5 + 2 A between atoms: C_2 and C_12 + 3 A between atoms: C_2 and O_15 + 4 A between atoms: C_3 and O_15 + 5 A between atoms: C_4 and C_7 + 6 A between atoms: C_8 and N_13 + 7 A between atoms: C_9 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 3 + +> <SCORE> +-3.825 + +> <RMSD_LB> +3.905 + +> <RMSD_UB> +6.318 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand2_docked_flex.pdbqt Tue Dec 21 14:18:33 2021 +0000 @@ -0,0 +1,549 @@ +MODEL 1 +REMARK VINA RESULT: -7.600 0.000 0.000 +REMARK INTER + INTRA: -10.239 +REMARK INTER: -8.955 +REMARK INTRA: -1.284 +REMARK UNBOUND: -1.307 +REMARK Name = +REMARK 7 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_5 +REMARK 2 A between atoms: C_2 and C_12 +REMARK 3 A between atoms: C_2 and O_15 +REMARK 4 A between atoms: C_3 and O_15 +REMARK 5 A between atoms: C_4 and C_7 +REMARK 6 A between atoms: C_8 and N_13 +REMARK 7 A between atoms: C_9 and C_11 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 12.578 60.281 13.517 0.00 0.00 +0.000 C +ATOM 2 C UNL 1 16.834 57.607 13.652 0.00 0.00 +0.000 C +ATOM 3 C UNL 1 13.320 59.001 13.210 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 14.660 58.855 13.539 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 15.377 57.693 13.265 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 14.694 56.642 12.630 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 13.340 56.755 12.276 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 12.683 57.945 12.576 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 12.592 55.648 11.585 0.00 0.00 +0.000 C +ENDROOT +BRANCH 6 11 +ATOM 10 C UNL 1 15.391 54.319 13.082 0.00 0.00 +0.000 C +ATOM 11 N UNL 1 15.388 55.429 12.321 0.00 0.00 +0.000 N +ATOM 12 O UNL 1 14.594 54.076 13.979 0.00 0.00 +0.000 OA +ATOM 13 H UNL 1 15.906 55.404 11.484 0.00 0.00 +0.000 HD +BRANCH 10 14 +ATOM 14 C UNL 1 16.496 53.337 12.809 0.00 0.00 +0.000 C +BRANCH 14 16 +ATOM 15 C UNL 1 18.075 54.029 14.409 0.00 0.00 +0.000 C +ATOM 16 O UNL 1 17.777 53.875 13.023 0.00 0.00 +0.000 OA +ENDBRANCH 14 16 +ENDBRANCH 10 14 +ENDBRANCH 6 11 +TORSDOF 3 +BEGIN_RES THR A 315 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: CA and CB +REMARK 2 A between atoms: CB and OG1 +ROOT +ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C +ENDROOT +BRANCH 1 2 +ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C +ATOM 3 CG2 THR A 315 13.598 51.712 10.433 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.615 53.704 9.553 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 15.138 53.432 8.955 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL +MODEL 2 +REMARK VINA RESULT: -7.516 1.384 2.651 +REMARK INTER + INTRA: -10.141 +REMARK INTER: -9.075 +REMARK INTRA: -1.066 +REMARK UNBOUND: -1.307 +REMARK Name = +REMARK 7 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_5 +REMARK 2 A between atoms: C_2 and C_12 +REMARK 3 A between atoms: C_2 and O_15 +REMARK 4 A between atoms: C_3 and O_15 +REMARK 5 A between atoms: C_4 and C_7 +REMARK 6 A between atoms: C_8 and N_13 +REMARK 7 A between atoms: C_9 and C_11 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 13.037 60.038 13.137 0.00 0.00 +0.000 C +ATOM 2 C UNL 1 13.429 55.125 12.138 0.00 0.00 +0.000 C +ATOM 3 C UNL 1 13.874 58.781 13.102 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 13.339 57.577 12.665 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 14.080 56.398 12.626 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 15.417 56.456 13.051 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 15.992 57.653 13.505 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 15.196 58.795 13.522 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 17.418 57.737 13.977 0.00 0.00 +0.000 C +ENDROOT +BRANCH 6 11 +ATOM 10 C UNL 1 16.829 54.757 11.951 0.00 0.00 +0.000 C +ATOM 11 N UNL 1 16.219 55.269 13.036 0.00 0.00 +0.000 N +ATOM 12 O UNL 1 17.032 55.360 10.905 0.00 0.00 +0.000 OA +ATOM 13 H UNL 1 16.333 54.789 13.888 0.00 0.00 +0.000 HD +BRANCH 10 14 +ATOM 14 C UNL 1 17.249 53.317 12.051 0.00 0.00 +0.000 C +BRANCH 14 16 +ATOM 15 C UNL 1 15.728 52.068 13.339 0.00 0.00 +0.000 C +ATOM 16 O UNL 1 16.163 52.424 12.029 0.00 0.00 +0.000 OA +ENDBRANCH 14 16 +ENDBRANCH 10 14 +ENDBRANCH 6 11 +TORSDOF 3 +BEGIN_RES THR A 315 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: CA and CB +REMARK 2 A between atoms: CB and OG1 +ROOT +ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C +ENDROOT +BRANCH 1 2 +ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C +ATOM 3 CG2 THR A 315 13.324 51.748 10.489 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.746 53.463 9.588 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 15.272 52.972 9.154 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL +MODEL 3 +REMARK VINA RESULT: -6.774 2.889 5.304 +REMARK INTER + INTRA: -9.269 +REMARK INTER: -8.046 +REMARK INTRA: -1.224 +REMARK UNBOUND: -1.307 +REMARK Name = +REMARK 7 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_5 +REMARK 2 A between atoms: C_2 and C_12 +REMARK 3 A between atoms: C_2 and O_15 +REMARK 4 A between atoms: C_3 and O_15 +REMARK 5 A between atoms: C_4 and C_7 +REMARK 6 A between atoms: C_8 and N_13 +REMARK 7 A between atoms: C_9 and C_11 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 15.017 53.572 13.116 0.00 0.00 +0.000 C +ATOM 2 C UNL 1 16.257 58.441 13.326 0.00 0.00 +0.000 C +ATOM 3 C UNL 1 14.640 55.020 12.906 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 15.541 56.040 13.181 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 15.225 57.385 13.004 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 13.940 57.695 12.530 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 13.000 56.692 12.247 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 13.378 55.367 12.447 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 11.615 57.000 11.750 0.00 0.00 +0.000 C +ENDROOT +BRANCH 6 11 +ATOM 10 C UNL 1 12.984 59.848 13.265 0.00 0.00 +0.000 C +ATOM 11 N UNL 1 13.565 59.064 12.338 0.00 0.00 +0.000 N +ATOM 12 O UNL 1 12.953 59.616 14.467 0.00 0.00 +0.000 OA +ATOM 13 H UNL 1 13.747 59.464 11.457 0.00 0.00 +0.000 HD +BRANCH 10 14 +ATOM 14 C UNL 1 12.295 61.080 12.747 0.00 0.00 +0.000 C +BRANCH 14 16 +ATOM 15 C UNL 1 12.189 63.385 13.197 0.00 0.00 +0.000 C +ATOM 16 O UNL 1 12.115 62.066 13.732 0.00 0.00 +0.000 OA +ENDBRANCH 14 16 +ENDBRANCH 10 14 +ENDBRANCH 6 11 +TORSDOF 3 +BEGIN_RES THR A 315 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: CA and CB +REMARK 2 A between atoms: CB and OG1 +ROOT +ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C +ENDROOT +BRANCH 1 2 +ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C +ATOM 3 CG2 THR A 315 13.529 51.716 10.449 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.652 53.646 9.560 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 15.143 53.372 10.184 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL +MODEL 4 +REMARK VINA RESULT: -6.724 3.116 5.861 +REMARK INTER + INTRA: -9.211 +REMARK INTER: -7.984 +REMARK INTRA: -1.226 +REMARK UNBOUND: -1.307 +REMARK Name = +REMARK 7 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_5 +REMARK 2 A between atoms: C_2 and C_12 +REMARK 3 A between atoms: C_2 and O_15 +REMARK 4 A between atoms: C_3 and O_15 +REMARK 5 A between atoms: C_4 and C_7 +REMARK 6 A between atoms: C_8 and N_13 +REMARK 7 A between atoms: C_9 and C_11 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 14.582 53.941 12.916 0.00 0.00 +0.000 C +ATOM 2 C UNL 1 11.302 57.499 11.550 0.00 0.00 +0.000 C +ATOM 3 C UNL 1 14.245 55.405 12.750 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 13.009 55.802 12.261 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 12.667 57.142 12.089 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 13.628 58.107 12.430 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 14.891 57.744 12.922 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 15.171 56.387 13.068 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 15.941 58.759 13.283 0.00 0.00 +0.000 C +ENDROOT +BRANCH 6 11 +ATOM 10 C UNL 1 12.708 60.272 13.175 0.00 0.00 +0.000 C +ATOM 11 N UNL 1 13.328 59.498 12.265 0.00 0.00 +0.000 N +ATOM 12 O UNL 1 12.572 59.998 14.360 0.00 0.00 +0.000 OA +ATOM 13 H UNL 1 13.595 59.921 11.418 0.00 0.00 +0.000 HD +BRANCH 10 14 +ATOM 14 C UNL 1 12.116 61.552 12.654 0.00 0.00 +0.000 C +BRANCH 14 16 +ATOM 15 C UNL 1 12.445 63.865 12.928 0.00 0.00 +0.000 C +ATOM 16 O UNL 1 12.207 62.614 13.570 0.00 0.00 +0.000 OA +ENDBRANCH 14 16 +ENDBRANCH 10 14 +ENDBRANCH 6 11 +TORSDOF 3 +BEGIN_RES THR A 315 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: CA and CB +REMARK 2 A between atoms: CB and OG1 +ROOT +ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C +ENDROOT +BRANCH 1 2 +ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C +ATOM 3 CG2 THR A 315 13.511 51.718 10.452 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.662 53.630 9.562 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 14.659 54.192 8.938 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL +MODEL 5 +REMARK VINA RESULT: -6.332 7.573 9.922 +REMARK INTER + INTRA: -8.749 +REMARK INTER: -7.535 +REMARK INTRA: -1.214 +REMARK UNBOUND: -1.307 +REMARK Name = +REMARK 7 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_5 +REMARK 2 A between atoms: C_2 and C_12 +REMARK 3 A between atoms: C_2 and O_15 +REMARK 4 A between atoms: C_3 and O_15 +REMARK 5 A between atoms: C_4 and C_7 +REMARK 6 A between atoms: C_8 and N_13 +REMARK 7 A between atoms: C_9 and C_11 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 13.699 44.623 20.823 0.00 0.00 +0.000 C +ATOM 2 C UNL 1 16.715 47.263 17.785 0.00 0.00 +0.000 C +ATOM 3 C UNL 1 13.946 45.858 19.988 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 15.134 46.024 19.290 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 15.397 47.152 18.517 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 14.407 48.146 18.458 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 13.195 48.017 19.154 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 12.996 46.866 19.911 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 12.125 49.073 19.116 0.00 0.00 +0.000 C +ENDROOT +BRANCH 6 11 +ATOM 10 C UNL 1 14.361 49.460 16.370 0.00 0.00 +0.000 C +ATOM 11 N UNL 1 14.633 49.328 17.681 0.00 0.00 +0.000 N +ATOM 12 O UNL 1 13.632 48.720 15.722 0.00 0.00 +0.000 OA +ATOM 13 H UNL 1 15.018 50.107 18.144 0.00 0.00 +0.000 HD +BRANCH 10 14 +ATOM 14 C UNL 1 15.051 50.596 15.666 0.00 0.00 +0.000 C +BRANCH 14 16 +ATOM 15 C UNL 1 14.959 52.868 15.067 0.00 0.00 +0.000 C +ATOM 16 O UNL 1 14.464 51.845 15.928 0.00 0.00 +0.000 OA +ENDBRANCH 14 16 +ENDBRANCH 10 14 +ENDBRANCH 6 11 +TORSDOF 3 +BEGIN_RES THR A 315 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: CA and CB +REMARK 2 A between atoms: CB and OG1 +ROOT +ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C +ENDROOT +BRANCH 1 2 +ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C +ATOM 3 CG2 THR A 315 13.497 51.719 10.455 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.668 53.619 9.564 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 14.900 53.767 10.358 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL +MODEL 6 +REMARK VINA RESULT: -6.052 2.472 5.340 +REMARK INTER + INTRA: -8.420 +REMARK INTER: -7.426 +REMARK INTRA: -0.994 +REMARK UNBOUND: -1.307 +REMARK Name = +REMARK 7 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_5 +REMARK 2 A between atoms: C_2 and C_12 +REMARK 3 A between atoms: C_2 and O_15 +REMARK 4 A between atoms: C_3 and O_15 +REMARK 5 A between atoms: C_4 and C_7 +REMARK 6 A between atoms: C_8 and N_13 +REMARK 7 A between atoms: C_9 and C_11 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 17.928 54.538 14.481 0.00 0.00 +0.000 C +ATOM 2 C UNL 1 13.376 54.834 12.366 0.00 0.00 +0.000 C +ATOM 3 C UNL 1 16.836 55.375 13.858 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 15.656 54.795 13.413 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 14.631 55.535 12.828 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 14.824 56.920 12.695 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 16.005 57.542 13.128 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 16.992 56.744 13.701 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 16.239 59.021 12.984 0.00 0.00 +0.000 C +ENDROOT +BRANCH 6 11 +ATOM 10 C UNL 1 12.924 58.493 12.763 0.00 0.00 +0.000 C +ATOM 11 N UNL 1 13.802 57.724 12.094 0.00 0.00 +0.000 N +ATOM 12 O UNL 1 13.041 58.846 13.930 0.00 0.00 +0.000 OA +ATOM 13 H UNL 1 13.737 57.714 11.112 0.00 0.00 +0.000 HD +BRANCH 10 14 +ATOM 14 C UNL 1 11.695 58.905 12.001 0.00 0.00 +0.000 C +BRANCH 14 16 +ATOM 15 C UNL 1 10.966 61.129 12.229 0.00 0.00 +0.000 C +ATOM 16 O UNL 1 11.773 60.213 11.493 0.00 0.00 +0.000 OA +ENDBRANCH 14 16 +ENDBRANCH 10 14 +ENDBRANCH 6 11 +TORSDOF 3 +BEGIN_RES THR A 315 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: CA and CB +REMARK 2 A between atoms: CB and OG1 +ROOT +ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C +ENDROOT +BRANCH 1 2 +ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C +ATOM 3 CG2 THR A 315 13.351 51.742 10.484 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.735 53.488 9.583 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 15.010 53.601 8.798 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL +MODEL 7 +REMARK VINA RESULT: -5.678 7.860 9.796 +REMARK INTER + INTRA: -7.981 +REMARK INTER: -6.637 +REMARK INTRA: -1.344 +REMARK UNBOUND: -1.307 +REMARK Name = +REMARK 7 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_5 +REMARK 2 A between atoms: C_2 and C_12 +REMARK 3 A between atoms: C_2 and O_15 +REMARK 4 A between atoms: C_3 and O_15 +REMARK 5 A between atoms: C_4 and C_7 +REMARK 6 A between atoms: C_8 and N_13 +REMARK 7 A between atoms: C_9 and C_11 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 15.192 51.229 15.241 0.00 0.00 +0.000 C +ATOM 2 C UNL 1 12.172 48.623 18.303 0.00 0.00 +0.000 C +ATOM 3 C UNL 1 15.011 50.133 16.266 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 13.762 49.860 16.808 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 13.560 48.863 17.758 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 14.679 48.119 18.169 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 15.958 48.370 17.648 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 16.092 49.384 16.703 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 17.173 47.595 18.082 0.00 0.00 +0.000 C +ENDROOT +BRANCH 6 11 +ATOM 10 C UNL 1 14.769 47.222 20.465 0.00 0.00 +0.000 C +ATOM 11 N UNL 1 14.525 47.087 19.149 0.00 0.00 +0.000 N +ATOM 12 O UNL 1 14.874 48.288 21.058 0.00 0.00 +0.000 OA +ATOM 13 H UNL 1 14.215 46.207 18.835 0.00 0.00 +0.000 HD +BRANCH 10 14 +ATOM 14 C UNL 1 14.959 45.944 21.234 0.00 0.00 +0.000 C +BRANCH 14 16 +ATOM 15 C UNL 1 17.275 45.538 21.205 0.00 0.00 +0.000 C +ATOM 16 O UNL 1 15.993 45.142 20.722 0.00 0.00 +0.000 OA +ENDBRANCH 14 16 +ENDBRANCH 10 14 +ENDBRANCH 6 11 +TORSDOF 3 +BEGIN_RES THR A 315 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: CA and CB +REMARK 2 A between atoms: CB and OG1 +ROOT +ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C +ENDROOT +BRANCH 1 2 +ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C +ATOM 3 CG2 THR A 315 13.591 51.713 10.435 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.619 53.698 9.554 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 15.217 53.309 9.997 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL +MODEL 8 +REMARK VINA RESULT: -5.677 7.869 9.649 +REMARK INTER + INTRA: -7.980 +REMARK INTER: -6.628 +REMARK INTRA: -1.351 +REMARK UNBOUND: -1.307 +REMARK Name = +REMARK 7 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_5 +REMARK 2 A between atoms: C_2 and C_12 +REMARK 3 A between atoms: C_2 and O_15 +REMARK 4 A between atoms: C_3 and O_15 +REMARK 5 A between atoms: C_4 and C_7 +REMARK 6 A between atoms: C_8 and N_13 +REMARK 7 A between atoms: C_9 and C_11 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 15.224 51.234 15.258 0.00 0.00 +0.000 C +ATOM 2 C UNL 1 17.260 47.627 18.110 0.00 0.00 +0.000 C +ATOM 3 C UNL 1 15.058 50.145 16.293 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 16.147 49.405 16.733 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 16.030 48.390 17.679 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 14.750 48.124 18.192 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 13.624 48.846 17.767 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 13.809 49.846 16.816 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 12.242 48.571 18.293 0.00 0.00 +0.000 C +ENDROOT +BRANCH 6 11 +ATOM 10 C UNL 1 14.805 47.210 20.483 0.00 0.00 +0.000 C +ATOM 11 N UNL 1 14.576 47.086 19.163 0.00 0.00 +0.000 N +ATOM 12 O UNL 1 14.911 48.270 21.085 0.00 0.00 +0.000 OA +ATOM 13 H UNL 1 14.264 46.210 18.839 0.00 0.00 +0.000 HD +BRANCH 10 14 +ATOM 14 C UNL 1 14.976 45.924 21.245 0.00 0.00 +0.000 C +BRANCH 14 16 +ATOM 15 C UNL 1 17.250 45.349 21.091 0.00 0.00 +0.000 C +ATOM 16 O UNL 1 15.921 45.061 20.664 0.00 0.00 +0.000 OA +ENDBRANCH 14 16 +ENDBRANCH 10 14 +ENDBRANCH 6 11 +TORSDOF 3 +BEGIN_RES THR A 315 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: CA and CB +REMARK 2 A between atoms: CB and OG1 +ROOT +ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C +ENDROOT +BRANCH 1 2 +ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C +ATOM 3 CG2 THR A 315 13.581 51.713 10.437 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.624 53.690 9.555 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 15.256 53.241 9.877 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL +MODEL 9 +REMARK VINA RESULT: -5.286 9.402 11.353 +REMARK INTER + INTRA: -7.520 +REMARK INTER: -6.213 +REMARK INTRA: -1.307 +REMARK UNBOUND: -1.307 +REMARK Name = +REMARK 7 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_5 +REMARK 2 A between atoms: C_2 and C_12 +REMARK 3 A between atoms: C_2 and O_15 +REMARK 4 A between atoms: C_3 and O_15 +REMARK 5 A between atoms: C_4 and C_7 +REMARK 6 A between atoms: C_8 and N_13 +REMARK 7 A between atoms: C_9 and C_11 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 11.856 48.979 18.744 0.00 0.00 +0.000 C +ATOM 2 C UNL 1 13.773 45.019 21.179 0.00 0.00 +0.000 C +ATOM 3 C UNL 1 13.043 48.105 19.072 0.00 0.00 +0.000 A +ATOM 4 C UNL 1 12.915 47.013 19.920 0.00 0.00 +0.000 A +ATOM 5 C UNL 1 13.989 46.190 20.249 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 15.239 46.498 19.689 0.00 0.00 +0.000 A +ATOM 7 C UNL 1 15.410 47.596 18.833 0.00 0.00 +0.000 A +ATOM 8 C UNL 1 14.297 48.381 18.546 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 16.743 47.953 18.232 0.00 0.00 +0.000 C +ENDROOT +BRANCH 6 11 +ATOM 10 C UNL 1 17.284 45.954 20.959 0.00 0.00 +0.000 C +ATOM 11 N UNL 1 16.377 45.685 20.002 0.00 0.00 +0.000 N +ATOM 12 O UNL 1 17.128 46.749 21.877 0.00 0.00 +0.000 OA +ATOM 13 H UNL 1 16.505 44.864 19.475 0.00 0.00 +0.000 HD +BRANCH 10 14 +ATOM 14 C UNL 1 18.597 45.231 20.842 0.00 0.00 +0.000 C +BRANCH 14 16 +ATOM 15 C UNL 1 19.944 46.262 19.214 0.00 0.00 +0.000 C +ATOM 16 O UNL 1 19.682 46.092 20.604 0.00 0.00 +0.000 OA +ENDBRANCH 14 16 +ENDBRANCH 10 14 +ENDBRANCH 6 11 +TORSDOF 3 +BEGIN_RES THR A 315 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: CA and CB +REMARK 2 A between atoms: CB and OG1 +ROOT +ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C +ENDROOT +BRANCH 1 2 +ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C +ATOM 3 CG2 THR A 315 13.553 51.714 10.443 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 14.639 53.667 9.558 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 15.256 53.219 9.205 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315 +ENDMDL
--- a/test-data/ligand_docked.sdf Tue Jul 28 08:13:41 2020 -0400 +++ b/test-data/ligand_docked.sdf Tue Dec 21 14:18:33 2021 +0000 @@ -1,50 +1,54 @@ = - OpenBabel07272015383D + OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 - 34.9430 -44.6790 75.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9810 -45.3120 74.1360 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.8000 -45.4860 73.4300 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.5650 -45.0460 73.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5600 -44.4150 75.1790 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.7310 -44.2300 75.8970 C 0 0 0 0 0 3 0 0 0 0 0 0 - 31.3080 -45.2470 73.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1600 -44.5040 73.4380 C 0 0 0 0 0 3 0 0 0 0 0 0 - 28.9830 -44.6880 72.7230 C 0 0 0 0 0 3 0 0 0 0 0 0 - 28.9280 -45.6270 71.7060 C 0 0 0 0 0 3 0 0 0 0 0 0 - 30.0510 -46.3710 71.4040 C 0 0 0 0 0 3 0 0 0 0 0 0 - 31.2300 -46.1900 72.1180 C 0 0 0 0 0 3 0 0 0 0 0 0 - 36.0990 -44.4850 76.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.4420 -44.6700 76.3250 C 0 0 0 0 0 1 0 0 0 0 0 0 - 37.3130 -44.2430 75.3990 C 0 0 2 0 0 3 0 0 0 0 0 0 - 37.3440 -42.7630 75.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.7170 -42.4800 73.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 - 36.9800 -41.9400 75.8900 O 0 0 0 0 0 1 0 0 0 0 0 0 - 1 6 1 0 0 0 0 + 35.0120 -44.7440 75.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7970 -44.3470 75.9050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.6220 -44.5210 75.1900 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.6250 -45.0880 73.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8630 -45.4760 73.3770 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.0480 -45.3130 74.0770 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.3640 -45.2760 73.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2810 -46.1960 72.0840 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.0980 -46.3650 71.3740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.9750 -45.6320 71.7000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.0340 -44.7150 72.7360 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.2150 -44.5430 73.4480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.1720 -44.5630 76.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.5190 -44.7040 76.2810 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.3780 -44.2860 75.3660 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.3780 -42.8020 75.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0020 -41.9980 75.8910 O 0 0 0 0 0 1 0 0 0 0 0 0 + 37.7400 -42.4950 73.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 1 13 1 0 0 0 0 - 2 1 2 0 0 0 0 - 3 4 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 7 8 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 12 1 0 0 0 0 7 4 1 0 0 0 0 - 9 8 2 0 0 0 0 - 10 9 1 0 0 0 0 - 11 10 2 0 0 0 0 - 11 12 1 0 0 0 0 - 12 7 2 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 15 13 1 0 0 0 0 15 14 1 1 0 0 0 16 15 1 0 0 0 0 - 16 18 1 0 0 0 0 - 17 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 M END > <MODEL> 1 > <REMARK> - VINA RESULT: -6.3 0.000 0.000 + VINA RESULT: -6.339 0.000 0.000 + INTER + INTRA: -8.420 + INTER: -7.797 + INTRA: -0.623 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -60,7 +64,7 @@ F 4 > <SCORE> --6.3 +-6.339 > <RMSD_LB> 0.000 @@ -70,27 +74,27 @@ $$$$ = - OpenBabel07272015383D + OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 - 32.0500 -45.3100 74.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9770 -45.9810 73.3150 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.3280 -45.8550 73.6020 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.7920 -45.0680 74.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.8350 -44.4060 75.4450 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.4790 -44.5220 75.1760 C 0 0 0 0 0 3 0 0 0 0 0 0 - 36.2510 -44.9480 74.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.1130 -46.0300 74.7440 C 0 0 0 0 0 3 0 0 0 0 0 0 - 38.4720 -45.9310 75.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 - 38.9980 -44.7470 75.5040 C 0 0 0 0 0 3 0 0 0 0 0 0 - 38.1650 -43.6660 75.7140 C 0 0 0 0 0 3 0 0 0 0 0 0 - 36.8040 -43.7630 75.4470 C 0 0 0 0 0 3 0 0 0 0 0 0 - 30.7000 -45.4190 73.8560 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.0680 -44.0450 72.8440 C 0 0 0 0 0 1 0 0 0 0 0 0 - 30.2080 -45.0170 72.5830 C 0 0 2 0 0 3 0 0 0 0 0 0 - 29.7880 -46.2760 71.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.6430 -46.7120 72.0560 O 0 0 0 0 0 1 0 0 0 0 0 0 - 30.6060 -46.7740 71.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0130 -45.3210 74.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9290 -46.0550 73.3740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.2840 -45.9580 73.6510 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.7600 -45.1300 74.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8140 -44.4030 75.4120 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.4550 -44.4900 75.1520 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.2170 -45.0200 74.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0860 -46.1000 74.7920 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.4430 -45.9820 75.0720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.9620 -44.7880 75.5320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.1190 -43.7050 75.7240 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.7630 -43.8200 75.4460 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.6700 -45.4250 73.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0800 -44.0510 72.7610 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.2160 -45.0380 72.5440 C 0 0 2 0 0 3 0 0 0 0 0 0 + 29.8020 -46.3050 71.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6050 -46.7790 70.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.6760 -46.7710 72.0620 O 0 0 0 0 0 1 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 1 2 0 0 0 0 @@ -107,15 +111,19 @@ 13 1 1 0 0 0 0 15 14 1 1 0 0 0 15 13 1 0 0 0 0 - 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 16 15 1 0 0 0 0 - 18 16 2 0 0 0 0 + 17 16 2 0 0 0 0 M END > <MODEL> 2 > <REMARK> - VINA RESULT: -5.8 3.237 7.165 + VINA RESULT: -5.833 3.253 7.161 + INTER + INTRA: -7.796 + INTER: -7.263 + INTRA: -0.534 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -131,37 +139,37 @@ F 4 > <SCORE> --5.8 +-5.833 > <RMSD_LB> -3.237 +3.253 > <RMSD_UB> -7.165 +7.161 $$$$ = - OpenBabel07272015383D + OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 - 31.4470 -45.1280 73.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4190 -45.8820 73.0110 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.7210 -45.8640 73.4870 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.0930 -45.1050 74.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0930 -44.3560 75.2400 C 0 0 0 0 0 3 0 0 0 0 0 0 - 31.7850 -44.3650 74.7800 C 0 0 0 0 0 3 0 0 0 0 0 0 - 35.5020 -45.1010 75.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.9820 -44.0510 75.8860 C 0 0 0 0 0 3 0 0 0 0 0 0 - 37.2950 -44.0350 76.3430 C 0 0 0 0 0 3 0 0 0 0 0 0 - 38.1580 -45.0670 76.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 - 37.7030 -46.1140 75.2350 C 0 0 0 0 0 3 0 0 0 0 0 0 - 36.3900 -46.1320 74.7760 C 0 0 0 0 0 3 0 0 0 0 0 0 - 30.1430 -45.1290 73.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.2510 -43.3800 71.9090 C 0 0 0 0 0 1 0 0 0 0 0 0 - 29.8790 -44.7650 71.8710 C 0 0 2 0 0 3 0 0 0 0 0 0 - 28.9750 -45.8380 71.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.4260 -45.5710 70.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 - 28.8580 -46.9120 71.8930 O 0 0 0 0 0 1 0 0 0 0 0 0 + 31.4720 -45.0480 73.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4490 -45.6890 72.9100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.7640 -45.7080 73.3520 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.1370 -45.0910 74.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1320 -44.4530 75.2930 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.8120 -44.4260 74.8690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.5500 -45.1060 75.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0870 -44.0380 75.7590 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.4030 -44.0680 76.2050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.2060 -45.1610 75.9460 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.6950 -46.2290 75.2270 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.3800 -46.2020 74.7790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.1710 -45.0350 73.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.5090 -43.2950 71.7650 C 0 0 0 0 0 1 0 0 0 0 0 0 + 29.9270 -44.7550 71.8430 C 0 0 2 0 0 3 0 0 0 0 0 0 + 28.8610 -45.7310 71.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.7970 -46.8450 71.9110 O 0 0 0 0 0 1 0 0 0 0 0 0 + 28.1360 -45.3510 70.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 1 2 0 0 0 0 @@ -179,14 +187,18 @@ 15 14 1 1 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 - 16 18 1 0 0 0 0 - 17 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 M END > <MODEL> 3 > <REMARK> - VINA RESULT: -5.8 3.605 7.128 + VINA RESULT: -5.755 3.635 7.293 + INTER + INTRA: -7.700 + INTER: -7.033 + INTRA: -0.667 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -202,62 +214,66 @@ F 4 > <SCORE> --5.8 +-5.755 > <RMSD_LB> -3.605 +3.635 > <RMSD_UB> -7.128 +7.293 $$$$ = - OpenBabel07272015383D + OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 - 34.0470 -41.9620 78.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.0270 -42.8940 78.6480 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.8040 -43.7600 77.5880 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.6180 -43.7290 76.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6510 -42.7810 77.2000 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.8580 -41.9050 78.2550 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.4020 -44.6730 75.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.1840 -45.3420 75.5520 C 0 0 0 0 0 3 0 0 0 0 0 0 - 31.9750 -46.2280 74.5030 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.9850 -46.4700 73.5870 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.1960 -45.8190 73.7190 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.4080 -44.9330 74.7690 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.2400 -41.0830 80.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8990 -39.5050 79.4490 C 0 0 0 0 0 1 0 0 0 0 0 0 - 34.4180 -39.7020 79.7310 C 0 0 2 0 0 3 0 0 0 0 0 0 - 33.9040 -38.9060 80.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6660 -38.8080 81.9090 O 0 0 0 0 0 1 0 0 0 0 0 0 - 32.7710 -38.3940 80.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 13 1 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 5 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 2 0 0 0 0 - 7 4 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 8 2 0 0 0 0 - 10 11 2 0 0 0 0 - 10 9 1 0 0 0 0 - 11 12 1 0 0 0 0 - 12 7 2 0 0 0 0 - 15 14 1 1 0 0 0 + 29.8880 -45.4230 72.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9900 -46.2270 71.8500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.1430 -46.1140 72.6110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.2310 -45.2010 73.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.1060 -44.4060 73.9330 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.9430 -44.5070 73.1850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.4690 -45.0730 74.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7200 -45.4540 73.9940 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.8670 -45.3240 74.7680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.7950 -44.8060 76.0460 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.5670 -44.4230 76.5600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.4180 -44.5520 75.7890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.7500 -45.5440 71.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.2460 -44.2620 69.4530 C 0 0 0 0 0 1 0 0 0 0 0 0 + 28.8770 -45.5520 69.9530 C 0 0 2 0 0 3 0 0 0 0 0 0 + 28.1970 -46.8160 69.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8390 -47.8830 69.4870 O 0 0 0 0 0 1 0 0 0 0 0 0 + 27.0450 -46.6900 68.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 15 13 1 0 0 0 0 - 15 16 1 0 0 0 0 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 4 > <REMARK> - VINA RESULT: -5.7 4.132 5.378 + VINA RESULT: -5.684 4.412 7.709 + INTER + INTRA: -7.612 + INTER: -6.951 + INTRA: -0.661 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -273,62 +289,66 @@ F 4 > <SCORE> --5.7 +-5.684 > <RMSD_LB> -4.132 +4.412 > <RMSD_UB> -5.378 +7.709 $$$$ = - OpenBabel07272015383D + OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 - 35.1110 -44.9490 75.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3340 -44.3260 76.1500 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.9820 -44.1290 75.9120 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.3710 -44.5360 74.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1790 -45.1590 73.7570 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.5320 -45.3670 73.9790 C 0 0 0 0 0 3 0 0 0 0 0 0 - 30.9150 -44.3100 74.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3330 -44.6040 73.2480 C 0 0 0 0 0 3 0 0 0 0 0 0 - 28.9790 -44.3920 73.0200 C 0 0 0 0 0 3 0 0 0 0 0 0 - 28.1780 -43.8730 74.0240 C 0 0 0 0 0 3 0 0 0 0 0 0 - 28.7330 -43.5780 75.2540 C 0 0 0 0 0 3 0 0 0 0 0 0 - 30.0870 -43.7890 75.4850 C 0 0 0 0 0 3 0 0 0 0 0 0 - 36.4550 -45.1650 75.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.4810 -45.7510 74.3210 C 0 0 0 0 0 1 0 0 0 0 0 0 - 37.3810 -44.7040 74.4070 C 0 0 2 0 0 3 0 0 0 0 0 0 - 37.8700 -43.3270 74.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.9280 -43.2880 75.5070 O 0 0 0 0 0 1 0 0 0 0 0 0 - 37.1950 -42.3360 74.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 13 1 0 0 0 0 - 1 2 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 1 2 0 0 0 0 - 7 4 1 0 0 0 0 - 7 12 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 8 1 0 0 0 0 - 9 10 2 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 2 0 0 0 0 - 15 14 1 1 0 0 0 + 35.3500 -45.2210 74.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3590 -45.4960 73.6940 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.0400 -45.1610 73.9650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.6770 -44.5500 75.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6970 -44.2890 76.0980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.0210 -44.6130 75.8440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.2600 -44.1890 75.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.7700 -44.1720 76.7790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.4490 -43.8280 77.0430 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.5950 -43.4870 76.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.0590 -43.4980 74.7080 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.3780 -43.8420 74.4410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.6550 -45.5620 74.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7220 -43.9640 72.9810 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.6500 -44.5450 74.3850 C 0 0 2 0 0 3 0 0 0 0 0 0 + 38.9520 -45.1860 74.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.1810 -46.3600 74.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 + 39.6930 -44.4940 75.5810 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 7 2 0 0 0 0 + 13 15 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 15 16 1 0 0 0 0 - 15 13 1 0 0 0 0 - 16 17 1 0 0 0 0 - 18 16 2 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 M END > <MODEL> 5 > <REMARK> - VINA RESULT: -5.7 1.315 2.281 + VINA RESULT: -5.628 2.153 3.232 + INTER + INTRA: -7.543 + INTER: -6.906 + INTRA: -0.637 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -344,62 +364,66 @@ F 4 > <SCORE> --5.7 +-5.628 > <RMSD_LB> -1.315 +2.153 > <RMSD_UB> -2.281 +3.232 $$$$ = - OpenBabel07272015383D + OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 - 35.8460 -45.0340 75.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.6920 -45.6730 74.4190 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.4450 -45.6830 73.8140 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.3280 -45.0720 74.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5150 -44.4400 75.6400 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.7560 -44.4170 76.2580 C 0 0 0 0 0 3 0 0 0 0 0 0 - 31.9960 -45.0990 73.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7080 -46.0500 72.7500 C 0 0 0 0 0 3 0 0 0 0 0 0 - 30.4730 -46.0800 72.1140 C 0 0 0 0 0 3 0 0 0 0 0 0 - 29.5000 -45.1510 72.4440 C 0 0 0 0 0 3 0 0 0 0 0 0 - 29.7640 -44.2030 73.4140 C 0 0 0 0 0 3 0 0 0 0 0 0 - 30.9990 -44.1710 74.0510 C 0 0 0 0 0 3 0 0 0 0 0 0 - 37.0740 -45.0010 76.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 - 37.3100 -43.1220 74.8630 C 0 0 0 0 0 1 0 0 0 0 0 0 - 38.0060 -43.9940 75.8950 C 0 0 2 0 0 3 0 0 0 0 0 0 - 39.2570 -44.6950 75.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 - 40.3510 -44.3150 75.8320 O 0 0 0 0 0 1 0 0 0 0 0 0 - 39.1030 -45.6070 74.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.8300 -44.9110 74.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5120 -45.6370 73.2890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.8890 -45.7830 73.3740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.6180 -45.2100 74.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9030 -44.4850 75.3880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.5270 -44.3320 75.3210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.0990 -45.3610 74.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6820 -46.4760 75.1330 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.0640 -46.6080 75.2110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.8900 -45.6400 74.6750 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.3350 -44.5270 74.0650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.9540 -44.3930 73.9860 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.4630 -44.7730 74.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.6050 -43.3530 74.4840 C 0 0 0 0 0 1 0 0 0 0 0 0 + 29.9300 -43.5180 73.7570 C 0 0 2 0 0 3 0 0 0 0 0 0 + 29.8030 -43.5410 72.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9170 -44.2640 71.7400 O 0 0 0 0 0 1 0 0 0 0 0 0 + 30.6100 -42.8440 71.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 - 1 13 1 0 0 0 0 + 2 3 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 - 3 2 1 0 0 0 0 + 4 7 1 0 0 0 0 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 7 12 1 0 0 0 0 - 7 4 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 10 2 0 0 0 0 - 9 8 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 2 0 0 0 0 - 15 14 1 6 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 7 2 0 0 0 0 + 13 1 1 0 0 0 0 15 13 1 0 0 0 0 - 16 17 1 0 0 0 0 + 15 14 1 1 0 0 0 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 6 > <REMARK> - VINA RESULT: -5.5 1.448 2.150 + VINA RESULT: -5.566 3.268 6.816 + INTER + INTRA: -7.467 + INTER: -6.864 + INTRA: -0.603 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -415,37 +439,37 @@ F 4 > <SCORE> --5.5 +-5.566 > <RMSD_LB> -1.448 +3.268 > <RMSD_UB> -2.150 +6.816 $$$$ = - OpenBabel07272015383D + OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 - 35.8220 -42.1190 77.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.9570 -40.7360 77.3540 C 0 0 0 0 0 3 0 0 0 0 0 0 - 35.3760 -40.0820 78.4290 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.6510 -40.7690 79.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5330 -42.1580 79.2780 C 0 0 0 0 0 3 0 0 0 0 0 0 - 35.1100 -42.8300 78.2110 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.0340 -40.0410 80.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.8230 -39.3020 81.4470 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.2590 -38.6250 82.5220 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.8920 -38.6800 82.7370 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.0950 -39.4040 81.8720 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.6560 -40.0830 80.7960 C 0 0 0 0 0 3 0 0 0 0 0 0 - 36.3930 -42.8000 76.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 - 37.9830 -44.5450 76.2410 C 0 0 0 0 0 1 0 0 0 0 0 0 - 36.4980 -44.2170 76.2720 C 0 0 2 0 0 3 0 0 0 0 0 0 - 35.7090 -44.8040 75.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2130 -45.7810 74.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6110 -44.2830 74.8280 O 0 0 0 0 0 1 0 0 0 0 0 0 + 36.0730 -42.0880 76.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2330 -40.7130 77.0420 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.6920 -40.0890 78.1560 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.9800 -40.8120 79.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8350 -42.1930 78.9210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.3720 -42.8340 77.8150 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.3940 -40.1470 80.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0390 -40.2790 80.6420 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.5070 -39.6580 81.7670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.3120 -38.9030 82.5970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.6570 -38.7590 82.2980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.1910 -39.3780 81.1750 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.6130 -42.6930 75.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7030 -43.7850 75.6280 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.2190 -43.9730 75.9010 C 0 0 2 0 0 3 0 0 0 0 0 0 + 36.5250 -44.9230 74.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6700 -46.1480 75.1130 O 0 0 0 0 0 1 0 0 0 0 0 0 + 35.8730 -44.4050 74.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 @@ -453,24 +477,28 @@ 4 7 1 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 - 7 12 2 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 9 10 1 0 0 0 0 - 11 10 2 0 0 0 0 - 12 11 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 13 15 1 0 0 0 0 13 1 1 0 0 0 0 15 14 1 6 0 0 0 + 16 17 1 0 0 0 0 16 15 1 0 0 0 0 - 17 16 2 0 0 0 0 - 18 16 1 0 0 0 0 + 18 16 2 0 0 0 0 M END > <MODEL> 7 > <REMARK> - VINA RESULT: -5.2 5.042 7.639 + VINA RESULT: -5.054 4.898 7.558 + INTER + INTRA: -6.834 + INTER: -6.216 + INTRA: -0.618 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -486,62 +514,66 @@ F 4 > <SCORE> --5.2 +-5.054 > <RMSD_LB> -5.042 +4.898 > <RMSD_UB> -7.639 +7.558 $$$$ = - OpenBabel07272015383D + OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 - 33.9370 -44.1400 76.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9940 -43.6930 77.4190 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.8080 -42.5880 78.2350 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.5870 -41.9000 78.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5440 -42.3730 77.4820 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.7100 -43.4790 76.6620 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.4140 -40.7120 79.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.4640 -40.2590 79.9780 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.3110 -39.1570 80.8110 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.0990 -38.4880 80.8610 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.0490 -38.9180 80.0730 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.1990 -40.0210 79.2400 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.0870 -45.2390 75.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6280 -46.0800 73.6550 C 0 0 0 0 0 1 0 0 0 0 0 0 - 34.4040 -45.0340 74.4410 C 0 0 2 0 0 3 0 0 0 0 0 0 - 35.9180 -45.1470 74.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.4550 -46.1740 74.7550 O 0 0 0 0 0 1 0 0 0 0 0 0 - 36.5160 -44.2200 73.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 6 2 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 - 4 7 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 12 2 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 9 10 1 0 0 0 0 - 11 10 2 0 0 0 0 - 12 11 1 0 0 0 0 - 13 1 1 0 0 0 0 + 35.0670 -40.4790 79.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8110 -40.2590 77.8560 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.1340 -41.3250 77.0300 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.7280 -42.6310 77.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9820 -42.8200 78.5070 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.6480 -41.7650 79.3430 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.0730 -43.7830 76.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3650 -44.3200 76.4220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.6720 -45.3970 75.5980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.7010 -45.9660 74.7980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.4150 -45.4490 74.8110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.1060 -44.3720 75.6330 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.7570 -39.4100 79.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5970 -38.4940 80.0970 C 0 0 0 0 0 1 0 0 0 0 0 0 + 33.6020 -39.4920 80.6530 C 0 0 2 0 0 3 0 0 0 0 0 0 + 34.0380 -39.1980 82.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1750 -38.7150 82.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2290 -39.4780 82.9910 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 13 15 1 0 0 0 0 15 14 1 6 0 0 0 - 15 13 1 0 0 0 0 - 16 15 1 0 0 0 0 - 16 17 1 0 0 0 0 - 18 16 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 18 1 0 0 0 0 M END > <MODEL> 8 > <REMARK> - VINA RESULT: -5.1 4.047 6.722 + VINA RESULT: -5.021 4.808 7.215 + INTER + INTRA: -6.794 + INTER: -6.177 + INTRA: -0.616 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -557,44 +589,44 @@ F 4 > <SCORE> --5.1 +-5.021 > <RMSD_LB> -4.047 +4.808 > <RMSD_UB> -6.722 +7.215 $$$$ = - OpenBabel07272015383D + OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 - 34.7830 -43.5140 77.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.4850 -42.9340 78.5520 C 0 0 0 0 0 3 0 0 0 0 0 0 - 34.8800 -41.9340 79.2970 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.5800 -41.4840 79.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9010 -42.0860 77.9530 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.4900 -43.0900 77.1990 C 0 0 0 0 0 3 0 0 0 0 0 0 - 32.9520 -40.4040 79.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.6620 -39.9490 79.5500 C 0 0 0 0 0 3 0 0 0 0 0 0 - 31.0700 -38.9400 80.3000 C 0 0 0 0 0 3 0 0 0 0 0 0 - 31.7620 -38.3580 81.3500 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.0380 -38.7940 81.6500 C 0 0 0 0 0 3 0 0 0 0 0 0 - 33.6320 -39.8030 80.9010 C 0 0 0 0 0 3 0 0 0 0 0 0 - 35.3540 -44.5150 76.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8330 -45.5620 74.6810 C 0 0 0 0 0 1 0 0 0 0 0 0 - 35.7350 -44.2270 75.4010 C 0 0 2 0 0 3 0 0 0 0 0 0 - 37.0480 -43.4510 75.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.0400 -42.2980 74.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.0320 -44.0110 75.9720 O 0 0 0 0 0 1 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 4 3 1 0 0 0 0 + 35.9180 -43.7410 76.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4970 -42.4730 76.7170 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.9420 -41.4470 77.4660 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.8020 -41.6540 78.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2420 -42.9390 78.2540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.7850 -43.9780 77.5140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.1990 -40.5530 79.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9130 -40.0720 78.7940 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.3600 -39.0500 79.5580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.0710 -38.4950 80.6040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.3470 -38.9560 80.8840 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.9020 -39.9770 80.1220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.4790 -44.7490 75.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2510 -45.5320 74.1300 C 0 0 0 0 0 1 0 0 0 0 0 0 + 36.4170 -44.6610 74.5700 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.7680 -45.1100 74.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.2270 -46.1950 74.4260 O 0 0 0 0 0 1 0 0 0 0 0 0 + 38.3290 -44.3480 73.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 4 7 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 1 2 0 0 0 0 - 6 5 1 0 0 0 0 + 6 5 2 0 0 0 0 7 12 1 0 0 0 0 8 7 2 0 0 0 0 8 9 1 0 0 0 0 @@ -603,16 +635,20 @@ 12 11 2 0 0 0 0 13 1 1 0 0 0 0 15 14 1 6 0 0 0 - 15 16 1 0 0 0 0 15 13 1 0 0 0 0 - 16 18 1 0 0 0 0 - 17 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 16 2 0 0 0 0 M END > <MODEL> 9 > <REMARK> - VINA RESULT: -5.0 4.531 6.799 + VINA RESULT: -4.647 4.120 6.702 + INTER + INTRA: -6.333 + INTER: -5.734 + INTRA: -0.599 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -628,12 +664,12 @@ F 4 > <SCORE> --5.0 +-4.647 > <RMSD_LB> -4.531 +4.120 > <RMSD_UB> -6.799 +6.702 $$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand_docked_opt.sdf Tue Dec 21 14:18:33 2021 +0000 @@ -0,0 +1,1500 @@ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 29.7070 -45.4080 71.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.7920 -46.2730 71.7870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.8970 -46.1200 72.6100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.9510 -45.1050 73.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.8450 -44.2500 73.6770 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.7300 -44.3900 72.8650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.1380 -44.9330 74.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0100 -44.4490 75.7680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.1240 -44.3000 76.5870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.3810 -44.6360 76.1270 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.5320 -45.1170 74.8370 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.4210 -45.2670 74.0160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.6170 -45.5710 71.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.3460 -44.6160 68.9450 C 0 0 0 0 0 1 0 0 0 0 0 0 + 28.8390 -45.8360 69.7070 C 0 0 2 0 0 3 0 0 0 0 0 0 + 28.0990 -47.1240 69.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.7480 -48.1880 69.3730 O 0 0 0 0 0 1 0 0 0 0 0 0 + 26.8920 -47.0200 69.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +1 + +> <REMARK> + VINA RESULT: -5.172 0.000 0.000 + INTER + INTRA: -7.229 + INTER: -6.351 + INTRA: -0.878 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.172 + +> <RMSD_LB> +0.000 + +> <RMSD_UB> +0.000 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.4560 -44.6880 75.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5320 -45.2460 74.0160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.3780 -45.4020 73.2620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.1270 -45.0120 73.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0840 -44.4560 75.0420 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.2260 -44.2890 75.8090 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.8820 -45.1790 72.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.7300 -44.4350 73.2230 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.5780 -44.5960 72.4600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.5540 -45.4920 71.4100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.6840 -46.2400 71.1230 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.8360 -46.0820 71.8830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.6100 -44.5410 76.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.8880 -45.1540 75.9360 C 0 0 0 0 0 1 0 0 0 0 0 0 + 36.8230 -44.2400 75.3500 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.1060 -42.7530 75.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3280 -42.1070 76.2770 O 0 0 0 0 0 1 0 0 0 0 0 0 + 38.0930 -42.2820 74.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 4 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +2 + +> <REMARK> + VINA RESULT: -5.033 4.325 7.701 + INTER + INTRA: -7.057 + INTER: -6.187 + INTRA: -0.870 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.033 + +> <RMSD_LB> +4.325 + +> <RMSD_UB> +7.701 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.4700 -44.7010 75.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2470 -44.2850 75.7950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.0890 -44.4400 75.0490 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.1170 -45.0060 73.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3630 -45.4120 73.2670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.5310 -45.2680 74.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.8750 -45.1730 72.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.7980 -46.1080 71.9210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.6320 -46.2580 71.1790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.5200 -45.4890 71.4600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.5740 -44.5560 72.4830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.7380 -44.4040 73.2260 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.6130 -44.5380 76.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.8900 -45.1570 75.9520 C 0 0 0 0 0 1 0 0 0 0 0 0 + 36.8340 -44.2400 75.3560 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.1190 -42.7540 75.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3270 -42.1030 76.2650 O 0 0 0 0 0 1 0 0 0 0 0 0 + 38.1210 -42.2890 74.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 13 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 12 1 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +3 + +> <REMARK> + VINA RESULT: -5.018 4.326 7.854 + INTER + INTRA: -7.038 + INTER: -6.159 + INTRA: -0.880 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.018 + +> <RMSD_LB> +4.326 + +> <RMSD_UB> +7.854 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 35.0480 -45.1380 74.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8570 -44.5750 75.6960 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.5780 -44.2420 76.1160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.4630 -44.4560 75.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6880 -45.0210 74.0320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.9590 -45.3640 73.5970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.0850 -44.0970 75.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.7180 -44.1400 77.0900 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.4320 -43.7980 77.4910 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.4910 -43.3990 76.5630 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.8320 -43.3490 75.2210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.1170 -43.6910 74.8170 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.3250 -45.4610 74.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7390 -43.8990 72.9670 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.3800 -44.5440 74.2970 C 0 0 2 0 0 3 0 0 0 0 0 0 + 38.5240 -45.3280 74.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.9890 -44.9030 76.0100 O 0 0 0 0 0 1 0 0 0 0 0 0 + 38.9280 -46.3350 74.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 7 2 0 0 0 0 + 13 15 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +4 + +> <REMARK> + VINA RESULT: -4.495 4.846 7.511 + INTER + INTRA: -6.394 + INTER: -5.488 + INTRA: -0.906 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-4.495 + +> <RMSD_LB> +4.846 + +> <RMSD_UB> +7.511 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 31.8690 -44.7830 74.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5940 -44.3560 75.8830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.9780 -44.4450 75.8780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.6710 -44.9600 74.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9130 -45.3820 73.6740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.5290 -45.2990 73.6590 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.1600 -45.0590 74.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.8140 -46.2640 75.0420 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.2020 -46.3450 75.0230 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.9640 -45.2340 74.7210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.3370 -44.0290 74.4450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.9500 -43.9460 74.4640 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.4940 -44.6920 74.7920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9610 -43.1140 75.6490 C 0 0 0 0 0 1 0 0 0 0 0 0 + 29.8870 -43.4410 74.4880 C 0 0 2 0 0 3 0 0 0 0 0 0 + 29.1720 -43.5880 73.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.4880 -44.6150 72.9650 O 0 0 0 0 0 1 0 0 0 0 0 0 + 29.3360 -42.6740 72.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 4 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 15 13 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +5 + +> <REMARK> + VINA RESULT: -4.456 2.802 4.420 + INTER + INTRA: -6.346 + INTER: -5.471 + INTRA: -0.874 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-4.456 + +> <RMSD_LB> +2.802 + +> <RMSD_UB> +4.420 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 30.1590 -45.1730 72.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3110 -44.2370 73.8150 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.5220 -44.1350 74.4820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.6070 -44.9580 74.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4220 -45.8900 73.1210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.2200 -46.0040 72.4410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.9120 -44.8540 74.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9860 -44.4110 76.1930 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.2080 -44.3250 76.8500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.3760 -44.6840 76.2070 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.3260 -45.1240 74.8940 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.1060 -45.2120 74.2350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.9490 -45.2650 72.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.0620 -43.8110 70.5050 C 0 0 0 0 0 1 0 0 0 0 0 0 + 28.9120 -45.0510 70.7340 C 0 0 2 0 0 3 0 0 0 0 0 0 + 28.3490 -46.3150 70.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.3030 -47.3490 70.7850 O 0 0 0 0 0 1 0 0 0 0 0 0 + 27.9880 -46.2290 68.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 1 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +6 + +> <REMARK> + VINA RESULT: -4.431 1.027 1.596 + INTER + INTRA: -6.314 + INTER: -5.451 + INTRA: -0.863 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-4.431 + +> <RMSD_LB> +1.027 + +> <RMSD_UB> +1.596 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 33.6480 -44.6160 75.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3170 -44.2060 75.6710 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.5960 -44.3490 74.4950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.1780 -44.8980 73.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5190 -45.2990 73.4280 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.2550 -45.1670 74.5950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.4070 -45.0540 72.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4920 -44.1080 71.0500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.7730 -44.2680 69.8710 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.9660 -45.3730 69.6870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.8660 -46.3220 70.6920 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.5830 -46.1640 71.8720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.3530 -44.4640 76.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4970 -43.4750 76.8640 C 0 0 0 0 0 1 0 0 0 0 0 0 + 35.0210 -43.2310 77.1390 C 0 0 2 0 0 3 0 0 0 0 0 0 + 34.7180 -42.8180 78.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5670 -42.4160 78.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6550 -42.8950 79.3940 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 7 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 18 1 0 0 0 0 +M END +> <MODEL> +7 + +> <REMARK> + VINA RESULT: -4.316 4.223 7.874 + INTER + INTRA: -6.172 + INTER: -5.375 + INTRA: -0.797 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-4.316 + +> <RMSD_LB> +4.223 + +> <RMSD_UB> +7.874 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 33.8680 -41.9590 79.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8200 -42.8590 78.5640 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.5510 -43.6120 77.4310 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.3340 -43.4920 76.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3960 -42.5790 77.2530 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.6490 -41.8160 78.3830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.0380 -44.3000 75.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0330 -45.0440 74.8870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.7420 -45.7980 73.7550 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.4580 -45.8340 73.2480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.4570 -45.1040 73.8690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.7450 -44.3490 74.9990 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.1480 -41.2200 80.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0900 -39.8990 80.4150 C 0 0 0 0 0 1 0 0 0 0 0 0 + 34.6230 -39.8870 80.0130 C 0 0 2 0 0 3 0 0 0 0 0 0 + 33.7510 -38.9830 80.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1550 -38.7150 82.0280 O 0 0 0 0 0 1 0 0 0 0 0 0 + 32.6800 -38.5860 80.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 7 1 0 0 0 0 + 15 13 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +8 + +> <REMARK> + VINA RESULT: -4.269 6.047 9.402 + INTER + INTRA: -6.115 + INTER: -5.252 + INTRA: -0.863 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-4.269 + +> <RMSD_LB> +6.047 + +> <RMSD_UB> +9.402 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 31.8630 -44.2790 75.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8100 -43.9320 76.5970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.1500 -44.2170 76.3810 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.5790 -44.8520 75.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6030 -45.1890 74.2600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.2590 -44.9100 74.4580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.0190 -45.1620 74.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5500 -46.4260 75.2450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.8920 -46.7040 75.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.7280 -45.7340 74.4950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.2240 -44.4750 74.2150 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.8830 -44.1950 74.4460 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.5360 -43.9930 75.8660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0950 -43.9060 77.7340 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.1950 -43.1750 76.9800 C 0 0 2 0 0 3 0 0 0 0 0 0 + 29.7750 -41.8110 76.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4860 -40.8290 76.7320 O 0 0 0 0 0 1 0 0 0 0 0 0 + 28.7350 -41.7700 75.7560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 1 2 0 0 0 0 + 7 4 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +9 + +> <REMARK> + VINA RESULT: -4.086 4.322 5.863 + INTER + INTRA: -5.889 + INTER: -5.041 + INTRA: -0.848 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-4.086 + +> <RMSD_LB> +4.322 + +> <RMSD_UB> +5.863 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 32.4850 -43.9120 76.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6760 -42.8460 76.6220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.1350 -41.9410 77.5670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.4030 -42.0740 78.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1920 -43.1570 77.7360 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.7520 -44.0700 76.7900 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.9020 -41.1040 79.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0380 -40.5050 80.0890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.5170 -39.6080 81.0370 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.8620 -39.2960 81.0900 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.7340 -39.8770 80.1850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.2590 -40.7740 79.2360 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.0150 -44.8050 75.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.0070 -44.9090 73.1620 C 0 0 0 0 0 1 0 0 0 0 0 0 + 32.2780 -44.5550 73.9190 C 0 0 2 0 0 3 0 0 0 0 0 0 + 33.4900 -45.3920 73.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5210 -44.7870 73.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3590 -46.6310 73.5620 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 6 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 12 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> <MODEL> +10 + +> <REMARK> + VINA RESULT: -3.864 4.198 6.358 + INTER + INTRA: -5.614 + INTER: -4.819 + INTRA: -0.795 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-3.864 + +> <RMSD_LB> +4.198 + +> <RMSD_UB> +6.358 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 31.3580 -45.5460 72.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.5990 -44.6090 73.5480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.1250 -44.0020 74.6780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.4100 -44.3120 75.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1470 -45.2590 74.4160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.6400 -45.8740 73.2820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.9800 -43.6630 76.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2490 -44.0020 76.8390 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.7710 -43.3860 77.9710 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.0470 -42.4170 78.6380 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.7880 -42.0670 78.1780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.2640 -42.6810 77.0480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.8220 -46.1430 71.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9500 -46.5230 70.3400 C 0 0 0 0 0 1 0 0 0 0 0 0 + 29.8050 -45.4560 71.0070 C 0 0 2 0 0 3 0 0 0 0 0 0 + 30.4930 -44.5120 70.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1240 -43.3210 70.0120 O 0 0 0 0 0 1 0 0 0 0 0 0 + 31.3700 -45.0040 69.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +11 + +> <REMARK> + VINA RESULT: -3.815 1.952 3.250 + INTER + INTRA: -5.554 + INTER: -4.745 + INTRA: -0.809 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-3.815 + +> <RMSD_LB> +1.952 + +> <RMSD_UB> +3.250 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 32.2840 -43.5360 76.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0400 -44.3640 75.8610 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.4980 -44.8300 74.6730 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.1970 -44.4880 74.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4620 -43.6560 75.1380 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.9880 -43.1780 76.3280 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.6080 -44.9880 73.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3020 -45.8780 72.1790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.7400 -46.3400 70.9950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.4750 -45.9350 70.6160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.7700 -45.0540 71.4190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.3300 -44.5900 72.6030 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.8350 -43.0830 77.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9400 -42.7480 78.8830 C 0 0 0 0 0 1 0 0 0 0 0 0 + 33.9850 -42.2480 77.8110 C 0 0 2 0 0 3 0 0 0 0 0 0 + 33.5220 -40.8080 78.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5920 -40.3360 79.1680 O 0 0 0 0 0 1 0 0 0 0 0 0 + 33.0870 -40.2070 77.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 1 1 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 7 1 0 0 0 0 + 15 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +12 + +> <REMARK> + VINA RESULT: -3.786 4.408 7.831 + INTER + INTRA: -5.519 + INTER: -4.598 + INTRA: -0.920 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-3.786 + +> <RMSD_LB> +4.408 + +> <RMSD_UB> +7.831 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 33.8940 -44.8410 76.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5270 -44.5730 76.0090 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.8280 -44.6470 74.8140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.4700 -44.9850 73.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8460 -45.2470 73.6700 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.5600 -45.1810 74.8560 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.7240 -45.0640 72.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9370 -46.1750 72.0030 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.2430 -46.2340 70.8000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.3100 -45.1880 69.9000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.0840 -44.0780 70.1990 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.7800 -44.0170 71.4000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.5760 -44.7610 77.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0710 -42.4690 77.4870 C 0 0 0 0 0 1 0 0 0 0 0 0 + 35.1660 -43.5200 77.5950 C 0 0 2 0 0 3 0 0 0 0 0 0 + 36.3510 -43.2770 76.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.2620 -44.1290 76.6530 O 0 0 0 0 0 1 0 0 0 0 0 0 + 36.3350 -42.2280 75.9930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +13 + +> <REMARK> + VINA RESULT: -3.588 4.370 7.590 + INTER + INTRA: -5.274 + INTER: -5.523 + INTRA: 0.249 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-3.588 + +> <RMSD_LB> +4.370 + +> <RMSD_UB> +7.590 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 29.9080 -42.1610 78.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.1380 -41.6260 78.0570 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.9310 -42.3010 77.1410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.5240 -43.5210 76.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.2820 -44.0330 76.9880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.4750 -43.3710 77.9000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.3730 -44.2530 75.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.8320 -44.7980 74.4310 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.6360 -45.4730 73.5200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.9910 -45.6110 73.7480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.5470 -45.0800 74.9000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.7470 -44.4050 75.8130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.1330 -41.4800 79.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.1370 -41.6270 80.6020 C 0 0 0 0 0 1 0 0 0 0 0 0 + 28.5300 -42.2080 80.4130 C 0 0 2 0 0 3 0 0 0 0 0 0 + 29.4310 -42.0680 81.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.4890 -43.0320 82.4260 O 0 0 0 0 0 1 0 0 0 0 0 0 + 30.0360 -40.9880 81.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 12 1 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> <MODEL> +14 + +> <REMARK> + VINA RESULT: -3.353 5.794 8.077 + INTER + INTRA: -4.984 + INTER: -4.037 + INTRA: -0.947 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-3.353 + +> <RMSD_LB> +5.794 + +> <RMSD_UB> +8.077 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 30.7120 -44.2990 74.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1780 -43.3250 75.2100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.9480 -42.8090 76.2410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.2610 -43.2480 76.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7680 -44.2290 75.5970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.0140 -44.7550 74.5580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.0930 -42.6980 77.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4090 -43.1240 77.7760 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.1770 -42.5990 78.8100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.6550 -41.6360 79.6500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.3530 -41.1990 79.4640 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.5840 -41.7220 78.4320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.9340 -44.8040 73.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.5390 -43.6470 71.3290 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.4040 -44.6970 72.0100 C 0 0 2 0 0 3 0 0 0 0 0 0 + 30.3140 -46.0810 71.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.4650 -46.8730 71.8300 O 0 0 0 0 0 1 0 0 0 0 0 0 + 31.1120 -46.3320 70.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +15 + +> <REMARK> + VINA RESULT: -3.233 2.370 3.908 + INTER + INTRA: -4.836 + INTER: -3.928 + INTRA: -0.908 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-3.233 + +> <RMSD_LB> +2.370 + +> <RMSD_UB> +3.908 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 29.8580 -45.1260 72.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.0270 -44.1700 73.4650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.2220 -44.1080 74.1660 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.2720 -44.9940 73.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0710 -45.9450 72.8830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.8850 -46.0200 72.1700 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.5600 -44.9340 74.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7670 -45.3310 74.0610 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.9600 -45.2650 74.7710 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.9780 -44.7950 76.0690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.7940 -44.3970 76.6680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.5990 -44.4630 75.9610 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.6640 -45.1770 71.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.6520 -45.1660 69.6350 C 0 0 0 0 0 1 0 0 0 0 0 0 + 28.5770 -44.5400 70.5100 C 0 0 2 0 0 3 0 0 0 0 0 0 + 28.7540 -43.0410 70.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.8130 -42.5170 70.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.8280 -42.4430 71.3140 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 1 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> <MODEL> +16 + +> <REMARK> + VINA RESULT: -3.186 1.545 2.738 + INTER + INTRA: -4.778 + INTER: -5.024 + INTRA: 0.245 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-3.186 + +> <RMSD_LB> +1.545 + +> <RMSD_UB> +2.738 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 32.2210 -44.7730 75.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.0830 -43.9740 75.4820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.9970 -42.8020 76.2180 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.0340 -42.3980 77.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1650 -43.2240 77.1480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.2700 -44.3980 76.4180 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.9470 -41.1390 77.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.0770 -40.1050 77.5040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.0010 -38.9390 78.2580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.7810 -38.7840 79.3870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.6500 -39.7950 79.7630 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.7280 -40.9610 79.0110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.2910 -45.9360 74.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4070 -45.3870 73.9560 C 0 0 0 0 0 1 0 0 0 0 0 0 + 33.0260 -45.9320 73.6280 C 0 0 2 0 0 3 0 0 0 0 0 0 + 32.2490 -45.0880 72.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.1410 -45.5140 72.2400 O 0 0 0 0 0 1 0 0 0 0 0 0 + 32.7870 -44.0320 72.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +17 + +> <REMARK> + VINA RESULT: -2.898 3.786 5.853 + INTER + INTRA: -4.422 + INTER: -4.663 + INTRA: 0.241 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-2.898 + +> <RMSD_LB> +3.786 + +> <RMSD_UB> +5.853 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 30.1940 -42.3500 76.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2910 -43.1020 76.1580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.2020 -43.8710 75.0070 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.0250 -43.9140 74.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9380 -43.1480 74.6980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.0100 -42.3710 75.8430 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.9220 -44.7410 73.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.7050 -44.9050 72.3410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.6240 -45.6730 71.1860 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.7500 -46.2840 70.6710 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.9660 -46.1350 71.3190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.0490 -45.3690 72.4740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.2970 -41.5930 77.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.7230 -42.6240 79.7680 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.8770 -42.1810 78.8820 C 0 0 2 0 0 3 0 0 0 0 0 0 + 31.7860 -41.1380 79.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2910 -40.3940 80.3940 O 0 0 0 0 0 1 0 0 0 0 0 0 + 32.9640 -41.0890 79.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 7 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +18 + +> <REMARK> + VINA RESULT: -2.844 4.743 7.872 + INTER + INTRA: -4.357 + INTER: -3.419 + INTRA: -0.938 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-2.844 + +> <RMSD_LB> +4.743 + +> <RMSD_UB> +7.872 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 31.9390 -43.3730 76.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0640 -42.2360 76.9210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.1350 -41.9880 77.9200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.0610 -42.8580 78.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.9610 -43.9920 77.3290 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.8830 -44.2590 76.3280 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.0560 -42.5950 79.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.3370 -43.6350 79.8180 C 0 0 0 0 0 3 0 0 0 0 0 0 + 27.4080 -43.3760 80.8200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 27.1840 -42.0840 81.2510 C 0 0 0 0 0 3 0 0 0 0 0 0 + 27.8850 -41.0390 80.6720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.8130 -41.2940 79.6700 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.8680 -43.6060 75.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9730 -44.5730 75.5920 C 0 0 0 0 0 1 0 0 0 0 0 0 + 33.5550 -44.8520 75.1200 C 0 0 2 0 0 3 0 0 0 0 0 0 + 33.4720 -45.4080 73.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6380 -44.6110 72.7560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2270 -46.6240 73.5840 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 12 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 13 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 16 1 0 0 0 0 +M END +> <MODEL> +19 + +> <REMARK> + VINA RESULT: -2.765 5.042 7.259 + INTER + INTRA: -4.259 + INTER: -3.348 + INTRA: -0.911 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-2.765 + +> <RMSD_LB> +5.042 + +> <RMSD_UB> +7.259 + +$$$$ += + OpenBabel11082111333D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.0630 -41.9770 69.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9830 -40.6090 69.4860 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.7420 -40.0050 69.3490 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.5560 -40.7420 69.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6710 -42.1170 69.7130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.9020 -42.7380 69.8560 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.2190 -40.0980 69.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.7620 -39.1430 70.2250 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.5160 -38.5460 70.0720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 27.7060 -38.8800 69.0050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.1380 -39.8240 68.0880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.3830 -40.4220 68.2380 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.3020 -42.5650 69.8710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3140 -42.2930 68.6650 C 0 0 0 0 0 1 0 0 0 0 0 0 + 36.4610 -41.7420 69.7970 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.1430 -41.7800 71.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3290 -40.6950 71.7470 O 0 0 0 0 0 1 0 0 0 0 0 0 + 37.4840 -42.8990 71.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 4 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 15 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> <MODEL> +20 + +> <REMARK> + VINA RESULT: -1.861 6.211 8.817 + INTER + INTRA: -3.144 + INTER: -2.296 + INTRA: -0.847 + UNBOUND: -0.847 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-1.861 + +> <RMSD_LB> +6.211 + +> <RMSD_UB> +8.817 + +$$$$
--- a/test-data/ligand_params.sdf Tue Jul 28 08:13:41 2020 -0400 +++ b/test-data/ligand_params.sdf Tue Dec 21 14:18:33 2021 +0000 @@ -1,25 +1,25 @@ = - OpenBabel09251908563D + OpenBabel11082111343D 18 19 0 0 1 0 0 0 0 0999 V2000 - 34.9280 -44.6820 75.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7190 -44.2180 75.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5470 -44.4040 75.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5480 -45.0510 73.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7800 -45.5040 73.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9620 -45.3300 74.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2900 -45.2520 73.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1270 -44.5310 73.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.9630 -44.7240 72.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.9360 -45.6290 71.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.0760 -46.3550 71.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2400 -46.1640 72.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.0850 -44.4870 76.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.4290 -44.6740 76.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2990 -44.2490 75.3930 C 0 0 2 0 0 0 0 0 0 0 0 0 - 37.3310 -42.7720 75.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.7150 -42.4760 73.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 - 36.9860 -41.9560 75.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9490 -44.7080 75.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7180 -44.3220 75.8670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.5580 -44.5340 75.1370 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.5940 -45.1310 73.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8490 -45.5070 73.3680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.0180 -45.3060 74.0850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.3510 -45.3610 73.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1650 -44.6760 73.3650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.0150 -44.8950 72.6160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.0230 -45.7920 71.5650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.1860 -46.4820 71.2650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.3380 -46.2650 72.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.0930 -44.4880 76.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.4340 -44.6680 76.3240 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.3140 -44.2430 75.3870 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.3460 -42.7640 75.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.9770 -41.9410 75.8770 O 0 0 0 0 0 1 0 0 0 0 0 0 + 37.7250 -42.4800 73.8630 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 3 2 2 0 0 0 0 @@ -37,14 +37,18 @@ 15 13 1 0 0 0 0 15 14 1 1 0 0 0 16 15 1 0 0 0 0 - 16 18 1 0 0 0 0 - 17 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 M END > <MODEL> 1 > <REMARK> - VINA RESULT: -6.3 0.000 0.000 + VINA RESULT: -6.367 0.000 0.000 + INTER + INTRA: -8.455 + INTER: -7.819 + INTRA: -0.635 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -60,7 +64,7 @@ F 4 > <SCORE> --6.3 +-6.367 > <RMSD_LB> 0.000 @@ -70,34 +74,34 @@ $$$$ = - OpenBabel09251908563D + OpenBabel11082111343D 18 19 0 0 1 0 0 0 0 0999 V2000 - 31.9300 -45.2520 74.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3420 -44.4800 75.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6900 -44.4000 75.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6560 -45.0850 74.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2090 -45.8540 73.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8670 -45.9430 73.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.1070 -45.0040 75.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.9740 -46.0760 74.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.3250 -45.9860 75.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.8420 -44.8280 75.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.0010 -43.7540 75.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.6500 -43.8410 75.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.5870 -45.3240 73.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.0480 -43.9840 72.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1640 -45.0070 72.3960 C 0 0 2 0 0 0 0 0 0 0 0 0 - 29.7340 -46.3080 71.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.6180 -46.7750 72.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 - 30.5400 -46.8260 70.9270 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 + 32.0130 -45.3210 74.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9290 -46.0550 73.3740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.2840 -45.9580 73.6510 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.7600 -45.1300 74.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8140 -44.4030 75.4120 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.4550 -44.4900 75.1520 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.2170 -45.0200 74.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0860 -46.1000 74.7920 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.4430 -45.9820 75.0720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.9620 -44.7880 75.5320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.1190 -43.7050 75.7240 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.7630 -43.8200 75.4460 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.6700 -45.4250 73.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0800 -44.0510 72.7610 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.2160 -45.0380 72.5440 C 0 0 2 0 0 3 0 0 0 0 0 0 + 29.8020 -46.3050 71.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6050 -46.7790 70.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.6760 -46.7710 72.0620 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 6 1 0 0 0 0 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 4 7 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 + 4 5 1 0 0 0 0 6 5 2 0 0 0 0 - 6 1 1 0 0 0 0 7 12 1 0 0 0 0 8 7 2 0 0 0 0 8 9 1 0 0 0 0 @@ -107,15 +111,19 @@ 13 1 1 0 0 0 0 15 14 1 1 0 0 0 15 13 1 0 0 0 0 - 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 16 15 1 0 0 0 0 - 18 16 2 0 0 0 0 + 17 16 2 0 0 0 0 M END > <MODEL> 2 > <REMARK> - VINA RESULT: -5.8 3.273 7.169 + VINA RESULT: -5.833 3.243 7.233 + INTER + INTRA: -7.796 + INTER: -7.263 + INTRA: -0.534 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -131,54 +139,54 @@ F 4 > <SCORE> --5.8 +-5.833 > <RMSD_LB> -3.273 +3.243 > <RMSD_UB> -7.169 +7.233 $$$$ = - OpenBabel09251908563D + OpenBabel11082111343D 18 19 0 0 1 0 0 0 0 0999 V2000 - 34.0020 -41.9370 79.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.0170 -42.8150 78.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.8240 -43.6790 77.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6200 -43.6940 76.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6170 -42.7990 77.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7940 -41.9260 78.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.4050 -44.6220 75.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.1490 -45.1780 75.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.9610 -46.0370 74.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0130 -46.3520 73.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2660 -45.8130 73.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.4570 -44.9540 74.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2070 -41.0870 80.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 - 36.0800 -39.6510 80.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6000 -39.7440 79.8160 C 0 0 2 0 0 0 0 0 0 0 0 0 - 33.7150 -38.8300 80.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.0490 -38.6300 81.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7030 -38.3580 80.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 13 1 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 5 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 2 0 0 0 0 - 7 4 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 8 2 0 0 0 0 - 10 11 2 0 0 0 0 + 31.4720 -45.0480 73.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4490 -45.6890 72.9100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.7640 -45.7080 73.3520 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.1370 -45.0910 74.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1320 -44.4530 75.2930 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.8120 -44.4260 74.8690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.5500 -45.1060 75.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0870 -44.0380 75.7590 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.4030 -44.0680 76.2050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.2060 -45.1610 75.9460 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.6950 -46.2290 75.2270 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.3800 -46.2020 74.7790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.1710 -45.0350 73.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.5090 -43.2950 71.7650 C 0 0 0 0 0 1 0 0 0 0 0 0 + 29.9270 -44.7550 71.8430 C 0 0 2 0 0 3 0 0 0 0 0 0 + 28.8610 -45.7310 71.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.7970 -46.8450 71.9110 O 0 0 0 0 0 1 0 0 0 0 0 0 + 28.1360 -45.3510 70.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 10 9 1 0 0 0 0 - 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 12 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 1 0 0 0 15 13 1 0 0 0 0 - 15 14 1 1 0 0 0 - 15 16 1 0 0 0 0 + 16 15 1 0 0 0 0 16 17 1 0 0 0 0 18 16 2 0 0 0 0 M END @@ -186,7 +194,11 @@ 3 > <REMARK> - VINA RESULT: -5.7 4.148 5.451 + VINA RESULT: -5.755 3.616 7.208 + INTER + INTRA: -7.700 + INTER: -7.033 + INTRA: -0.667 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -202,62 +214,66 @@ F 4 > <SCORE> --5.7 +-5.755 > <RMSD_LB> -4.148 +3.616 > <RMSD_UB> -5.451 +7.208 $$$$ = - OpenBabel09251908563D + OpenBabel11082111343D 18 19 0 0 1 0 0 0 0 0999 V2000 - 35.2200 -45.3400 74.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9150 -44.7110 75.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6060 -44.3450 76.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5730 -44.5930 75.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9120 -45.2260 73.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2150 -45.6020 73.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.1630 -44.2010 75.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.2890 -43.8100 74.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.9760 -43.4520 74.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.5050 -43.4850 76.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.3540 -43.8680 77.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.6670 -44.2260 76.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.5250 -45.6950 74.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 - 37.5860 -44.0250 73.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.5350 -44.6950 74.3960 C 0 0 2 0 0 0 0 0 0 0 0 0 - 38.8370 -45.3820 74.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 39.0110 -46.5580 74.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 - 39.6330 -44.7200 75.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 + 29.8880 -45.4230 72.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9900 -46.2270 71.8500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.1430 -46.1140 72.6110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.2310 -45.2010 73.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.1060 -44.4060 73.9330 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.9430 -44.5070 73.1850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.4690 -45.0730 74.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7200 -45.4540 73.9940 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.8670 -45.3240 74.7680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.7950 -44.8060 76.0460 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.5670 -44.4230 76.5600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.4180 -44.5520 75.7890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.7500 -45.5440 71.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.2460 -44.2620 69.4530 C 0 0 0 0 0 1 0 0 0 0 0 0 + 28.8770 -45.5520 69.9530 C 0 0 2 0 0 3 0 0 0 0 0 0 + 28.1970 -46.8160 69.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8390 -47.8830 69.4870 O 0 0 0 0 0 1 0 0 0 0 0 0 + 27.0450 -46.6900 68.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 2 1 2 0 0 0 0 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 4 7 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 6 5 2 0 0 0 0 - 6 1 1 0 0 0 0 - 7 12 2 0 0 0 0 - 8 9 2 0 0 0 0 - 8 7 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 12 11 1 0 0 0 0 - 13 15 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 13 1 1 0 0 0 0 15 14 1 6 0 0 0 - 15 16 1 0 0 0 0 - 16 18 1 0 0 0 0 - 17 16 2 0 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 16 2 0 0 0 0 M END > <MODEL> 4 > <REMARK> - VINA RESULT: -5.6 2.189 3.077 + VINA RESULT: -5.684 4.392 7.779 + INTER + INTRA: -7.612 + INTER: -6.951 + INTRA: -0.661 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -273,54 +289,54 @@ F 4 > <SCORE> --5.6 +-5.684 > <RMSD_LB> -2.189 +4.392 > <RMSD_UB> -3.077 +7.779 $$$$ = - OpenBabel09251908563D + OpenBabel11082111343D 18 19 0 0 1 0 0 0 0 0999 V2000 - 35.6950 -45.0300 75.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9170 -44.4730 76.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5710 -44.2220 76.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9690 -44.5150 75.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7790 -45.0740 74.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.1260 -45.3340 74.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.5230 -44.2470 74.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.6630 -43.8650 75.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.3180 -43.6120 75.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.8050 -43.7240 74.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.6380 -44.1000 73.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.9830 -44.3550 73.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.0310 -45.2710 75.8450 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.5880 -46.4080 74.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.9610 -45.0570 74.7890 C 0 0 2 0 0 0 0 0 0 0 0 0 - 38.9600 -44.0030 75.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.6440 -42.8050 75.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 - 40.0360 -44.4170 75.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 13 1 0 0 0 0 - 1 2 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 6 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 1 1 0 0 0 0 - 7 4 1 0 0 0 0 - 7 8 2 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 12 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 7 1 0 0 0 0 - 15 14 1 1 0 0 0 + 35.3500 -45.2210 74.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3590 -45.4960 73.6940 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.0400 -45.1610 73.9650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.6770 -44.5500 75.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6970 -44.2890 76.0980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.0210 -44.6130 75.8440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.2600 -44.1890 75.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.7700 -44.1720 76.7790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.4490 -43.8280 77.0430 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.5950 -43.4870 76.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.0590 -43.4980 74.7080 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.3780 -43.8420 74.4410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.6550 -45.5620 74.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7220 -43.9640 72.9810 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.6500 -44.5450 74.3850 C 0 0 2 0 0 3 0 0 0 0 0 0 + 38.9520 -45.1860 74.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.1810 -46.3600 74.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 + 39.6930 -44.4940 75.5810 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 7 2 0 0 0 0 + 13 15 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 15 16 1 0 0 0 0 - 15 13 1 0 0 0 0 16 18 1 0 0 0 0 17 16 2 0 0 0 0 M END @@ -328,7 +344,11 @@ 5 > <REMARK> - VINA RESULT: -5.6 1.615 2.210 + VINA RESULT: -5.628 2.224 3.230 + INTER + INTRA: -7.543 + INTER: -6.906 + INTRA: -0.637 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -344,62 +364,66 @@ F 4 > <SCORE> --5.6 +-5.628 > <RMSD_LB> -1.615 +2.224 > <RMSD_UB> -2.210 +3.230 $$$$ = - OpenBabel09251908563D + OpenBabel11082111343D 18 19 0 0 1 0 0 0 0 0999 V2000 - 35.8490 -42.1210 77.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.0250 -40.7420 77.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.4560 -40.0580 78.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.7000 -40.7240 79.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5400 -42.1100 79.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.1040 -42.8110 78.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.0830 -39.9930 80.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.8640 -39.2970 81.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2770 -38.6150 82.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9040 -38.6050 82.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.1110 -39.2890 81.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6960 -39.9710 80.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.4180 -42.7860 76.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.0360 -44.5060 76.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.5460 -44.2020 76.2660 C 0 0 2 0 0 0 0 0 0 0 0 0 - 35.7700 -44.7930 75.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2750 -45.7620 74.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6870 -44.2500 74.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 6 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 + 31.6600 -44.8230 74.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3900 -44.3780 75.4660 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.7610 -44.5790 75.5110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.4370 -45.2270 74.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6750 -45.6640 73.3760 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.3040 -45.4690 73.3120 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.9120 -45.4480 74.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4660 -46.5580 75.1600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.8420 -46.7550 75.1880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.6910 -45.8600 74.5680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.1640 -44.7530 73.9220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.7890 -44.5530 73.8930 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.2980 -44.6180 74.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2160 -42.6480 73.6110 C 0 0 0 0 0 1 0 0 0 0 0 0 + 29.7210 -44.0170 73.1810 C 0 0 2 0 0 3 0 0 0 0 0 0 + 28.6260 -44.9490 72.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.4430 -44.5820 72.8070 O 0 0 0 0 0 1 0 0 0 0 0 0 + 28.9930 -46.0280 72.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 4 7 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 12 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 1 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 - 9 10 1 0 0 0 0 + 10 9 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 - 13 15 1 0 0 0 0 + 12 7 2 0 0 0 0 13 1 1 0 0 0 0 - 15 14 1 6 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 16 15 1 0 0 0 0 - 17 16 2 0 0 0 0 - 18 16 1 0 0 0 0 + 18 16 2 0 0 0 0 M END > <MODEL> 6 > <REMARK> - VINA RESULT: -5.2 5.053 7.668 + VINA RESULT: -5.608 3.503 6.983 + INTER + INTRA: -7.518 + INTER: -6.888 + INTRA: -0.630 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -415,62 +439,66 @@ F 4 > <SCORE> --5.2 +-5.608 > <RMSD_LB> -5.053 +3.503 > <RMSD_UB> -7.668 +6.983 $$$$ = - OpenBabel09251908563D + OpenBabel11082111343D 18 19 0 0 1 0 0 0 0 0999 V2000 - 31.1580 -44.4230 73.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.3580 -44.1070 74.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6040 -44.3040 75.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6760 -44.8190 74.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.4420 -45.1290 72.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2040 -44.9360 72.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.0180 -45.0350 74.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8310 -46.1100 74.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.0820 -46.2960 75.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.5520 -45.4140 76.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.7640 -44.3430 76.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.5130 -44.1540 75.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.9140 -44.2250 72.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 - 28.8130 -46.1110 71.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.8790 -45.1590 72.8340 C 0 0 2 0 0 0 0 0 0 0 0 0 - 27.5940 -44.3680 73.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.0710 -44.4300 74.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 - 27.1450 -43.7250 72.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0730 -42.0880 76.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2330 -40.7130 77.0420 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.6920 -40.0890 78.1560 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.9800 -40.8120 79.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8350 -42.1930 78.9210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.3720 -42.8340 77.8150 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.3940 -40.1470 80.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0390 -40.2790 80.6420 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.5070 -39.6580 81.7670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.3120 -38.9030 82.5970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.6570 -38.7590 82.2980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.1910 -39.3780 81.1750 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.6130 -42.6930 75.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7030 -43.7850 75.6280 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.2190 -43.9730 75.9010 C 0 0 2 0 0 3 0 0 0 0 0 0 + 36.5250 -44.9230 74.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6700 -46.1480 75.1130 O 0 0 0 0 0 1 0 0 0 0 0 0 + 35.8730 -44.4050 74.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 + 1 6 1 0 0 0 0 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 4 7 1 0 0 0 0 - 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 - 6 1 1 0 0 0 0 + 7 8 2 0 0 0 0 7 12 1 0 0 0 0 - 8 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 - 10 11 1 0 0 0 0 + 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 15 1 0 0 0 0 13 1 1 0 0 0 0 15 14 1 6 0 0 0 - 15 16 1 0 0 0 0 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 7 > <REMARK> - VINA RESULT: -5.0 3.732 7.265 + VINA RESULT: -5.054 4.903 7.634 + INTER + INTRA: -6.834 + INTER: -6.216 + INTRA: -0.618 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -486,62 +514,66 @@ F 4 > <SCORE> --5.0 +-5.054 > <RMSD_LB> -3.732 +4.903 > <RMSD_UB> -7.265 +7.634 $$$$ = - OpenBabel09251908563D + OpenBabel11082111343D 18 19 0 0 1 0 0 0 0 0999 V2000 - 36.3160 -43.5770 76.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.7660 -42.2630 76.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2580 -41.4430 77.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.2930 -41.9070 78.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.8590 -43.2340 77.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.3580 -44.0680 76.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.7410 -41.0300 79.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3750 -41.0130 79.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8740 -40.1950 80.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7220 -39.3880 81.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.0790 -39.3890 80.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.5820 -40.2040 79.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8280 -44.3780 75.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 - 37.8510 -44.0720 72.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.0660 -44.0170 74.4100 C 0 0 2 0 0 0 0 0 0 0 0 0 - 39.1280 -44.9860 74.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 39.0420 -46.1790 74.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 - 40.0040 -44.5190 75.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 + 35.0670 -40.4790 79.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8110 -40.2590 77.8560 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.1340 -41.3250 77.0300 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.7280 -42.6310 77.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9820 -42.8200 78.5070 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.6480 -41.7650 79.3430 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.0730 -43.7830 76.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3650 -44.3200 76.4220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.6720 -45.3970 75.5980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.7010 -45.9660 74.7980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.4150 -45.4490 74.8110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.1060 -44.3720 75.6330 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.7570 -39.4100 79.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5970 -38.4940 80.0970 C 0 0 0 0 0 1 0 0 0 0 0 0 + 33.6020 -39.4920 80.6530 C 0 0 2 0 0 3 0 0 0 0 0 0 + 34.0380 -39.1980 82.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1750 -38.7150 82.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2290 -39.4780 82.9910 O 0 0 0 0 0 1 0 0 0 0 0 0 1 6 1 0 0 0 0 - 2 3 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 2 0 0 0 0 3 4 2 0 0 0 0 - 4 7 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 8 2 0 0 0 0 - 7 12 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 2 0 0 0 0 - 13 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 13 15 1 0 0 0 0 15 14 1 6 0 0 0 15 16 1 0 0 0 0 - 15 13 1 0 0 0 0 + 16 17 2 0 0 0 0 16 18 1 0 0 0 0 - 17 16 2 0 0 0 0 M END > <MODEL> 8 > <REMARK> - VINA RESULT: -5.0 4.650 6.732 + VINA RESULT: -5.021 4.804 7.233 + INTER + INTRA: -6.794 + INTER: -6.177 + INTRA: -0.616 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -557,62 +589,66 @@ F 4 > <SCORE> --5.0 +-5.021 > <RMSD_LB> -4.650 +4.804 > <RMSD_UB> -6.732 +7.233 $$$$ = - OpenBabel09251908563D + OpenBabel11082111343D 18 19 0 0 1 0 0 0 0 0999 V2000 - 34.6100 -44.4120 75.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7490 -43.8540 76.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3970 -43.7370 76.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8700 -44.1680 75.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7610 -44.7240 74.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1160 -44.8510 74.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.4160 -44.0440 74.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.9370 -44.1560 73.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.5790 -44.0440 73.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.6730 -43.8270 74.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.1250 -43.7120 75.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.4820 -43.8230 75.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.9510 -44.5190 76.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 - 37.8190 -45.6060 75.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8960 -44.4020 75.0310 C 0 0 2 0 0 0 0 0 0 0 0 0 - 37.6070 -43.0610 75.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.9690 -42.1260 75.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.7780 -42.9890 74.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 13 1 0 0 0 0 - 1 2 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 6 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 1 1 0 0 0 0 - 7 4 1 0 0 0 0 - 7 12 2 0 0 0 0 - 8 7 1 0 0 0 0 - 9 8 2 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 12 1 0 0 0 0 - 15 14 1 1 0 0 0 - 15 16 1 0 0 0 0 + 35.9180 -43.7410 76.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4970 -42.4730 76.7170 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.9420 -41.4470 77.4660 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.8020 -41.6540 78.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2420 -42.9390 78.2540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.7850 -43.9780 77.5140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.1990 -40.5530 79.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9130 -40.0720 78.7940 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.3600 -39.0500 79.5580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.0710 -38.4950 80.6040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.3470 -38.9560 80.8840 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.9020 -39.9770 80.1220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.4790 -44.7490 75.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2510 -45.5320 74.1300 C 0 0 0 0 0 1 0 0 0 0 0 0 + 36.4170 -44.6610 74.5700 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.7680 -45.1100 74.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.2270 -46.1950 74.4260 O 0 0 0 0 0 1 0 0 0 0 0 0 + 38.3290 -44.3480 73.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 15 13 1 0 0 0 0 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 9 > <REMARK> - VINA RESULT: -4.9 1.456 2.281 + VINA RESULT: -4.647 4.130 6.780 + INTER + INTRA: -6.333 + INTER: -5.734 + INTRA: -0.599 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -628,12 +664,12 @@ F 4 > <SCORE> --4.9 +-4.647 > <RMSD_LB> -1.456 +4.130 > <RMSD_UB> -2.281 +6.780 $$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/protein_flex.pdbqt Tue Dec 21 14:18:33 2021 +0000 @@ -0,0 +1,17 @@ +BEGIN_RES THR A 315 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: CA and CB +REMARK 2 A between atoms: CB and OG1 +ROOT +ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C +ENDROOT +BRANCH 1 2 +ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C +ATOM 3 CG2 THR A 315 12.339 53.679 10.200 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 13.724 51.718 10.307 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 13.915 51.930 11.097 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/protein_rigid.pdbqt Tue Dec 21 14:18:33 2021 +0000 @@ -0,0 +1,2582 @@ +ATOM 1 N MET A 225 19.489 41.513 -4.249 1.00 79.27 0.615 N +ATOM 2 CA MET A 225 20.312 40.392 -4.798 1.00 78.95 0.400 C +ATOM 3 C MET A 225 19.479 39.195 -5.296 1.00 77.61 0.257 C +ATOM 4 O MET A 225 18.259 39.153 -5.110 1.00 77.57 -0.271 OA +ATOM 5 CB MET A 225 21.339 39.952 -3.749 1.00 79.64 0.061 C +ATOM 6 CG MET A 225 20.774 39.716 -2.360 1.00 80.22 0.076 C +ATOM 7 SD MET A 225 22.046 39.929 -1.082 1.00 82.21 -0.173 SA +ATOM 8 CE MET A 225 23.071 38.466 -1.342 1.00 80.61 0.089 C +ATOM 9 N ASP A 226 20.150 38.233 -5.930 1.00 76.04 -0.345 N +ATOM 10 CA ASP A 226 19.492 37.056 -6.502 1.00 74.10 0.188 C +ATOM 11 C ASP A 226 19.223 35.910 -5.528 1.00 73.63 0.244 C +ATOM 12 O ASP A 226 20.111 35.490 -4.776 1.00 71.73 -0.271 OA +ATOM 13 CB ASP A 226 20.303 36.543 -7.684 1.00 74.44 0.024 C +ATOM 14 H ASP A 226 21.003 38.244 -6.041 1.00 76.04 0.163 HD +ATOM 15 N PRO A 227 17.986 35.376 -5.547 1.00 73.27 -0.337 N +ATOM 16 CA PRO A 227 17.583 34.273 -4.671 1.00 73.15 0.179 C +ATOM 17 C PRO A 227 18.503 33.087 -4.870 1.00 74.73 0.241 C +ATOM 18 O PRO A 227 18.546 32.174 -4.049 1.00 74.21 -0.271 OA +ATOM 19 CB PRO A 227 16.140 33.999 -5.090 1.00 72.37 0.037 C +ATOM 20 CG PRO A 227 16.101 34.445 -6.515 1.00 73.04 0.022 C +ATOM 21 CD PRO A 227 16.911 35.708 -6.501 1.00 73.01 0.127 C +ATOM 22 N SER A 228 19.240 33.123 -5.977 1.00 76.73 -0.344 N +ATOM 23 CA SER A 228 20.217 32.091 -6.313 1.00 78.88 0.200 C +ATOM 24 C SER A 228 21.561 32.619 -5.816 1.00 79.37 0.243 C +ATOM 25 O SER A 228 22.241 33.368 -6.526 1.00 80.10 -0.271 OA +ATOM 26 CB SER A 228 20.296 31.881 -7.832 1.00 79.04 0.199 C +ATOM 27 OG SER A 228 19.032 31.572 -8.391 1.00 79.63 -0.398 OA +ATOM 28 H SER A 228 19.186 33.753 -6.560 1.00 76.73 0.163 HD +ATOM 29 HG SER A 228 19.111 31.465 -9.220 1.00 79.63 0.209 HD +ATOM 30 N SER A 229 21.926 32.245 -4.593 1.00 78.77 -0.345 N +ATOM 31 CA SER A 229 23.185 32.678 -3.993 1.00 79.14 0.189 C +ATOM 32 C SER A 229 23.161 32.400 -2.501 1.00 78.94 0.263 C +ATOM 33 O SER A 229 22.119 32.522 -1.853 1.00 79.27 -0.269 OA +ATOM 34 CB SER A 229 23.414 34.172 -4.234 1.00 78.50 0.024 C +ATOM 35 H SER A 229 21.452 31.734 -4.089 1.00 78.77 0.163 HD +ATOM 36 N PRO A 230 24.310 32.018 -1.960 1.00 78.55 -0.239 NA +ATOM 37 CA PRO A 230 24.408 31.738 -0.537 1.00 77.41 0.214 C +ATOM 38 C PRO A 230 24.177 33.042 0.217 1.00 76.20 0.244 C +ATOM 39 O PRO A 230 24.598 34.117 -0.228 1.00 76.01 -0.271 OA +ATOM 40 CB PRO A 230 25.790 31.164 -0.200 1.00 77.54 0.026 C +ATOM 41 N ASN A 231 23.491 32.939 1.350 1.00 74.65 -0.345 N +ATOM 42 CA ASN A 231 23.201 34.098 2.186 1.00 72.64 0.188 C +ATOM 43 C ASN A 231 22.336 35.144 1.484 1.00 71.14 0.242 C +ATOM 44 O ASN A 231 22.503 36.345 1.714 1.00 70.95 -0.271 OA +ATOM 45 CB ASN A 231 24.507 34.738 2.660 1.00 73.26 0.024 C +ATOM 46 H ASN A 231 23.181 32.197 1.655 1.00 74.65 0.163 HD +ATOM 47 N TYR A 232 21.428 34.702 0.613 1.00 67.45 -0.346 N +ATOM 48 CA TYR A 232 20.550 35.654 -0.051 1.00 63.27 0.180 C +ATOM 49 C TYR A 232 19.883 36.358 1.112 1.00 61.88 0.241 C +ATOM 50 O TYR A 232 19.568 35.722 2.121 1.00 61.52 -0.271 OA +ATOM 51 CB TYR A 232 19.472 34.944 -0.879 1.00 60.32 0.073 C +ATOM 52 CG TYR A 232 18.275 35.826 -1.208 1.00 55.53 -0.056 A +ATOM 53 CD1 TYR A 232 18.292 36.681 -2.311 1.00 53.18 0.010 A +ATOM 54 CD2 TYR A 232 17.143 35.833 -0.388 1.00 52.61 0.010 A +ATOM 55 CE1 TYR A 232 17.211 37.522 -2.589 1.00 51.86 0.037 A +ATOM 56 CE2 TYR A 232 16.062 36.669 -0.652 1.00 49.87 0.037 A +ATOM 57 CZ TYR A 232 16.098 37.511 -1.754 1.00 50.72 0.065 A +ATOM 58 OH TYR A 232 15.020 38.332 -2.028 1.00 47.03 -0.361 OA +ATOM 59 H TYR A 232 21.308 33.878 0.399 1.00 67.45 0.163 HD +ATOM 60 HH TYR A 232 14.426 38.219 -1.445 1.00 47.03 0.217 HD +ATOM 61 N ASP A 233 19.685 37.664 0.986 1.00 60.08 -0.345 N +ATOM 62 CA ASP A 233 19.029 38.424 2.040 1.00 58.42 0.186 C +ATOM 63 C ASP A 233 17.946 39.292 1.416 1.00 55.45 0.241 C +ATOM 64 O ASP A 233 18.235 40.232 0.686 1.00 54.46 -0.271 OA +ATOM 65 CB ASP A 233 20.041 39.300 2.779 1.00 59.78 0.147 C +ATOM 66 CG ASP A 233 19.420 40.035 3.953 1.00 63.67 0.175 C +ATOM 67 OD1 ASP A 233 18.351 40.654 3.765 1.00 64.28 -0.648 OA +ATOM 68 OD2 ASP A 233 19.996 40.000 5.062 1.00 65.41 -0.648 OA +ATOM 69 H ASP A 233 19.922 38.127 0.301 1.00 60.08 0.163 HD +ATOM 70 N LYS A 234 16.694 38.975 1.708 1.00 55.47 -0.346 N +ATOM 71 CA LYS A 234 15.580 39.735 1.147 1.00 55.09 0.176 C +ATOM 72 C LYS A 234 15.592 41.205 1.571 1.00 53.70 0.241 C +ATOM 73 O LYS A 234 15.046 42.060 0.874 1.00 53.26 -0.271 OA +ATOM 74 CB LYS A 234 14.240 39.090 1.535 1.00 55.50 0.035 C +ATOM 75 CG LYS A 234 13.952 39.048 3.026 1.00 57.05 0.004 C +ATOM 76 CD LYS A 234 12.528 38.584 3.297 1.00 57.35 0.027 C +ATOM 77 CE LYS A 234 12.248 38.516 4.792 1.00 61.14 0.229 C +ATOM 78 NZ LYS A 234 10.848 38.103 5.093 1.00 62.38 -0.079 N +ATOM 79 H LYS A 234 16.465 38.328 2.226 1.00 55.47 0.163 HD +ATOM 80 HZ1 LYS A 234 10.729 38.077 5.975 1.00 62.38 0.274 HD +ATOM 81 HZ2 LYS A 234 10.282 38.689 4.735 1.00 62.38 0.274 HD +ATOM 82 HZ3 LYS A 234 10.696 37.296 4.749 1.00 62.38 0.274 HD +ATOM 83 N TRP A 235 16.226 41.489 2.707 1.00 51.95 -0.346 N +ATOM 84 CA TRP A 235 16.305 42.850 3.230 1.00 51.04 0.181 C +ATOM 85 C TRP A 235 17.323 43.734 2.505 1.00 52.75 0.241 C +ATOM 86 O TRP A 235 17.204 44.960 2.533 1.00 50.29 -0.271 OA +ATOM 87 CB TRP A 235 16.633 42.825 4.727 1.00 48.84 0.075 C +ATOM 88 CG TRP A 235 15.567 42.179 5.589 1.00 46.31 -0.028 A +ATOM 89 CD1 TRP A 235 15.672 41.009 6.291 1.00 44.54 0.096 A +ATOM 90 CD2 TRP A 235 14.253 42.685 5.851 1.00 44.76 -0.002 A +ATOM 91 NE1 TRP A 235 14.504 40.758 6.975 1.00 45.13 -0.365 N +ATOM 92 CE2 TRP A 235 13.612 41.773 6.720 1.00 45.23 0.042 A +ATOM 93 CE3 TRP A 235 13.549 43.824 5.437 1.00 45.60 0.014 A +ATOM 94 CZ2 TRP A 235 12.303 41.960 7.184 1.00 44.71 0.030 A +ATOM 95 CZ3 TRP A 235 12.244 44.012 5.896 1.00 45.52 0.001 A +ATOM 96 CH2 TRP A 235 11.639 43.081 6.763 1.00 42.93 0.002 A +ATOM 97 H TRP A 235 16.621 40.900 3.194 1.00 51.95 0.163 HD +ATOM 98 HE1 TRP A 235 14.356 40.077 7.480 1.00 45.13 0.165 HD +ATOM 99 N GLU A 236 18.326 43.124 1.868 1.00 53.96 -0.346 N +ATOM 100 CA GLU A 236 19.335 43.903 1.149 1.00 56.00 0.177 C +ATOM 101 C GLU A 236 18.667 44.602 -0.023 1.00 58.05 0.241 C +ATOM 102 O GLU A 236 17.848 44.012 -0.714 1.00 57.85 -0.271 OA +ATOM 103 CB GLU A 236 20.461 43.010 0.606 1.00 56.73 0.045 C +ATOM 104 CG GLU A 236 21.368 42.319 1.635 1.00 54.81 0.116 C +ATOM 105 CD GLU A 236 22.331 43.264 2.341 1.00 54.15 0.172 C +ATOM 106 OE1 GLU A 236 22.630 44.343 1.793 1.00 53.19 -0.648 OA +ATOM 107 OE2 GLU A 236 22.801 42.916 3.446 1.00 55.32 -0.648 OA +ATOM 108 H GLU A 236 18.439 42.272 1.840 1.00 53.96 0.163 HD +ATOM 109 N MET A 237 19.013 45.863 -0.248 1.00 61.52 -0.346 N +ATOM 110 CA MET A 237 18.439 46.608 -1.361 1.00 65.39 0.177 C +ATOM 111 C MET A 237 19.545 47.438 -1.999 1.00 66.13 0.241 C +ATOM 112 O MET A 237 20.645 47.512 -1.463 1.00 65.94 -0.271 OA +ATOM 113 CB MET A 237 17.285 47.499 -0.874 1.00 67.93 0.045 C +ATOM 114 CG MET A 237 17.682 48.698 -0.024 1.00 70.63 0.076 C +ATOM 115 SD MET A 237 16.234 49.514 0.727 1.00 76.19 -0.173 SA +ATOM 116 CE MET A 237 15.355 50.137 -0.718 1.00 72.29 0.089 C +ATOM 117 H MET A 237 19.576 46.304 0.229 1.00 61.52 0.163 HD +ATOM 118 N GLU A 238 19.260 48.054 -3.140 1.00 68.57 -0.346 N +ATOM 119 CA GLU A 238 20.266 48.850 -3.841 1.00 70.93 0.177 C +ATOM 120 C GLU A 238 20.231 50.338 -3.498 1.00 71.19 0.241 C +ATOM 121 O GLU A 238 19.197 50.991 -3.622 1.00 70.90 -0.271 OA +ATOM 122 CB GLU A 238 20.114 48.643 -5.357 1.00 73.12 0.045 C +ATOM 123 CG GLU A 238 21.090 49.433 -6.229 1.00 76.97 0.116 C +ATOM 124 CD GLU A 238 21.163 48.889 -7.656 1.00 79.71 0.172 C +ATOM 125 OE1 GLU A 238 20.103 48.571 -8.238 1.00 81.01 -0.648 OA +ATOM 126 OE2 GLU A 238 22.280 48.783 -8.205 1.00 80.82 -0.648 OA +ATOM 127 H GLU A 238 18.492 48.025 -3.526 1.00 68.57 0.163 HD +ATOM 128 N ARG A 239 21.378 50.862 -3.073 1.00 71.88 -0.346 N +ATOM 129 CA ARG A 239 21.517 52.266 -2.701 1.00 73.20 0.176 C +ATOM 130 C ARG A 239 20.974 53.229 -3.735 1.00 72.85 0.241 C +ATOM 131 O ARG A 239 20.324 54.210 -3.392 1.00 73.39 -0.271 OA +ATOM 132 CB ARG A 239 22.986 52.593 -2.439 1.00 75.13 0.036 C +ATOM 133 CG ARG A 239 23.593 51.697 -1.389 1.00 77.71 0.023 C +ATOM 134 CD ARG A 239 25.048 52.012 -1.085 1.00 78.74 0.138 C +ATOM 135 NE ARG A 239 25.566 50.999 -0.173 1.00 80.49 -0.227 N +ATOM 136 CZ ARG A 239 26.780 51.000 0.356 1.00 82.27 0.665 C +ATOM 137 NH1 ARG A 239 27.635 51.975 0.068 1.00 84.82 -0.235 N +ATOM 138 NH2 ARG A 239 27.138 50.022 1.177 1.00 82.35 -0.235 N +ATOM 139 H ARG A 239 22.104 50.408 -2.992 1.00 71.88 0.163 HD +ATOM 140 HE ARG A 239 25.042 50.350 0.038 1.00 80.49 0.177 HD +ATOM 141 HH11 ARG A 239 27.401 52.609 -0.464 1.00 84.82 0.174 HD +ATOM 142 HH12 ARG A 239 28.423 51.972 0.413 1.00 84.82 0.174 HD +ATOM 143 HH21 ARG A 239 26.583 49.392 1.363 1.00 82.35 0.174 HD +ATOM 144 HH22 ARG A 239 27.925 50.018 1.523 1.00 82.35 0.174 HD +ATOM 145 N THR A 240 21.251 52.951 -5.002 1.00 73.14 -0.344 N +ATOM 146 CA THR A 240 20.794 53.802 -6.093 1.00 74.25 0.205 C +ATOM 147 C THR A 240 19.277 53.965 -6.110 1.00 73.87 0.243 C +ATOM 148 O THR A 240 18.748 54.858 -6.773 1.00 73.93 -0.271 OA +ATOM 149 CB THR A 240 21.269 53.241 -7.453 1.00 75.24 0.146 C +ATOM 150 OG1 THR A 240 22.700 53.317 -7.515 1.00 76.69 -0.393 OA +ATOM 151 CG2 THR A 240 20.674 54.034 -8.616 1.00 75.85 0.042 C +ATOM 152 H THR A 240 21.707 52.267 -5.254 1.00 73.14 0.163 HD +ATOM 153 HG1 THR A 240 22.965 53.012 -8.251 1.00 76.69 0.210 HD +ATOM 154 N ASP A 241 18.583 53.105 -5.372 1.00 73.52 -0.345 N +ATOM 155 CA ASP A 241 17.127 53.143 -5.292 1.00 73.54 0.186 C +ATOM 156 C ASP A 241 16.635 54.226 -4.331 1.00 73.58 0.241 C +ATOM 157 O ASP A 241 15.441 54.537 -4.291 1.00 73.01 -0.271 OA +ATOM 158 CB ASP A 241 16.596 51.785 -4.830 1.00 74.38 0.147 C +ATOM 159 CG ASP A 241 16.566 50.755 -5.942 1.00 75.79 0.175 C +ATOM 160 OD1 ASP A 241 17.541 50.677 -6.732 1.00 74.76 -0.648 OA +ATOM 161 OD2 ASP A 241 15.559 50.014 -6.012 1.00 75.67 -0.648 OA +ATOM 162 H ASP A 241 18.944 52.482 -4.902 1.00 73.52 0.163 HD +ATOM 163 N ILE A 242 17.558 54.797 -3.563 1.00 72.87 -0.346 N +ATOM 164 CA ILE A 242 17.215 55.827 -2.593 1.00 72.47 0.180 C +ATOM 165 C ILE A 242 17.934 57.144 -2.841 1.00 72.34 0.241 C +ATOM 166 O ILE A 242 19.123 57.166 -3.157 1.00 72.48 -0.271 OA +ATOM 167 CB ILE A 242 17.556 55.369 -1.164 1.00 72.67 0.013 C +ATOM 168 CG1 ILE A 242 16.784 54.093 -0.828 1.00 72.65 0.002 C +ATOM 169 CG2 ILE A 242 17.227 56.473 -0.170 1.00 72.12 0.012 C +ATOM 170 CD1 ILE A 242 17.216 53.456 0.463 1.00 72.97 0.005 C +ATOM 171 H ILE A 242 18.394 54.599 -3.590 1.00 72.87 0.163 HD +ATOM 172 N THR A 243 17.197 58.238 -2.691 1.00 71.93 -0.344 N +ATOM 173 CA THR A 243 17.748 59.575 -2.861 1.00 71.98 0.205 C +ATOM 174 C THR A 243 18.017 60.128 -1.464 1.00 72.21 0.243 C +ATOM 175 O THR A 243 17.104 60.223 -0.642 1.00 71.43 -0.271 OA +ATOM 176 CB THR A 243 16.749 60.510 -3.583 1.00 72.08 0.146 C +ATOM 177 OG1 THR A 243 16.389 59.948 -4.851 1.00 72.91 -0.393 OA +ATOM 178 CG2 THR A 243 17.366 61.891 -3.798 1.00 71.96 0.042 C +ATOM 179 H THR A 243 16.362 58.225 -2.487 1.00 71.93 0.163 HD +ATOM 180 HG1 THR A 243 15.846 60.457 -5.239 1.00 72.91 0.210 HD +ATOM 181 N MET A 244 19.269 60.483 -1.194 1.00 72.50 -0.346 N +ATOM 182 CA MET A 244 19.646 61.026 0.107 1.00 73.09 0.177 C +ATOM 183 C MET A 244 19.450 62.534 0.176 1.00 74.76 0.241 C +ATOM 184 O MET A 244 19.742 63.252 -0.783 1.00 75.94 -0.271 OA +ATOM 185 CB MET A 244 21.105 60.697 0.419 1.00 71.47 0.045 C +ATOM 186 CG MET A 244 21.373 59.224 0.618 1.00 71.05 0.076 C +ATOM 187 SD MET A 244 20.496 58.567 2.038 1.00 69.81 -0.173 SA +ATOM 188 CE MET A 244 21.704 58.846 3.328 1.00 69.92 0.089 C +ATOM 189 H MET A 244 19.919 60.417 -1.754 1.00 72.50 0.163 HD +ATOM 190 N LYS A 245 18.946 63.006 1.313 1.00 75.68 -0.346 N +ATOM 191 CA LYS A 245 18.717 64.431 1.535 1.00 77.15 0.176 C +ATOM 192 C LYS A 245 19.684 64.839 2.639 1.00 78.88 0.241 C +ATOM 193 O LYS A 245 20.875 64.537 2.567 1.00 79.41 -0.271 OA +ATOM 194 CB LYS A 245 17.283 64.664 2.004 1.00 76.99 0.035 C +ATOM 195 CG LYS A 245 16.209 64.092 1.091 1.00 76.45 0.004 C +ATOM 196 CD LYS A 245 16.009 64.935 -0.144 1.00 76.41 0.027 C +ATOM 197 CE LYS A 245 14.727 64.544 -0.841 1.00 76.44 0.229 C +ATOM 198 NZ LYS A 245 14.423 65.478 -1.952 1.00 78.56 -0.079 N +ATOM 199 H LYS A 245 18.727 62.508 1.979 1.00 75.68 0.163 HD +ATOM 200 HZ1 LYS A 245 13.666 65.231 -2.349 1.00 78.56 0.274 HD +ATOM 201 HZ2 LYS A 245 14.334 66.303 -1.630 1.00 78.56 0.274 HD +ATOM 202 HZ3 LYS A 245 15.087 65.461 -2.544 1.00 78.56 0.274 HD +ATOM 203 N HIS A 246 19.171 65.522 3.659 1.00 80.80 -0.346 N +ATOM 204 CA HIS A 246 19.998 65.931 4.787 1.00 82.31 0.182 C +ATOM 205 C HIS A 246 19.443 65.312 6.058 1.00 81.64 0.241 C +ATOM 206 O HIS A 246 18.291 64.879 6.096 1.00 80.82 -0.271 OA +ATOM 207 CB HIS A 246 20.050 67.455 4.929 1.00 84.81 0.095 C +ATOM 208 CG HIS A 246 20.683 68.154 3.761 1.00 87.69 0.053 A +ATOM 209 ND1 HIS A 246 21.734 67.614 3.048 1.00 89.19 -0.247 NA +ATOM 210 CD2 HIS A 246 20.424 69.357 3.197 1.00 88.14 0.116 A +ATOM 211 CE1 HIS A 246 22.093 68.456 2.092 1.00 88.86 0.207 A +ATOM 212 NE2 HIS A 246 21.314 69.520 2.162 1.00 89.15 -0.359 N +ATOM 213 H HIS A 246 18.346 65.758 3.716 1.00 80.80 0.163 HD +ATOM 214 HE2 HIS A 246 21.357 70.205 1.643 1.00 89.15 0.166 HD +ATOM 215 N LYS A 247 20.277 65.279 7.092 1.00 81.77 -0.346 N +ATOM 216 CA LYS A 247 19.920 64.689 8.377 1.00 82.31 0.176 C +ATOM 217 C LYS A 247 18.532 65.053 8.852 1.00 82.65 0.241 C +ATOM 218 O LYS A 247 17.923 66.002 8.356 1.00 83.34 -0.271 OA +ATOM 219 CB LYS A 247 20.922 65.112 9.450 1.00 82.67 0.035 C +ATOM 220 CG LYS A 247 22.362 64.782 9.145 1.00 82.51 0.004 C +ATOM 221 CD LYS A 247 23.264 65.221 10.283 1.00 82.40 0.027 C +ATOM 222 CE LYS A 247 24.706 64.849 10.007 1.00 82.92 0.229 C +ATOM 223 NZ LYS A 247 25.587 65.183 11.154 1.00 82.78 -0.079 N +ATOM 224 H LYS A 247 21.074 65.602 7.067 1.00 81.77 0.163 HD +ATOM 225 HZ1 LYS A 247 26.425 64.953 10.962 1.00 82.78 0.274 HD +ATOM 226 HZ2 LYS A 247 25.549 66.058 11.313 1.00 82.78 0.274 HD +ATOM 227 HZ3 LYS A 247 25.316 64.738 11.876 1.00 82.78 0.274 HD +ATOM 228 N LEU A 248 18.040 64.284 9.816 1.00 82.72 -0.346 N +ATOM 229 CA LEU A 248 16.736 64.538 10.408 1.00 82.90 0.177 C +ATOM 230 C LEU A 248 17.015 65.409 11.631 1.00 83.50 0.240 C +ATOM 231 O LEU A 248 17.610 64.941 12.601 1.00 82.32 -0.271 OA +ATOM 232 CB LEU A 248 16.084 63.225 10.836 1.00 81.85 0.038 C +ATOM 233 CG LEU A 248 15.788 62.297 9.667 1.00 81.09 -0.020 C +ATOM 234 CD1 LEU A 248 15.132 61.029 10.165 1.00 79.91 0.009 C +ATOM 235 CD2 LEU A 248 14.884 63.020 8.681 1.00 81.05 0.009 C +ATOM 236 H LEU A 248 18.451 63.603 10.143 1.00 82.72 0.163 HD +ATOM 237 N GLY A 249 16.570 66.662 11.572 1.00 85.01 -0.351 N +ATOM 238 CA GLY A 249 16.821 67.634 12.626 1.00 85.90 0.225 C +ATOM 239 C GLY A 249 16.176 67.514 13.986 1.00 86.85 0.235 C +ATOM 240 O GLY A 249 16.580 68.185 14.941 1.00 87.71 -0.272 OA +ATOM 241 H GLY A 249 16.111 66.972 10.914 1.00 85.01 0.163 HD +ATOM 242 N GLY A 250 15.155 66.677 14.093 1.00 87.25 -0.351 N +ATOM 243 CA GLY A 250 14.465 66.532 15.368 1.00 87.29 0.225 C +ATOM 244 C GLY A 250 15.317 65.928 16.462 1.00 87.02 0.235 C +ATOM 245 O GLY A 250 15.582 64.716 16.484 1.00 88.28 -0.272 OA +ATOM 246 H GLY A 250 14.849 66.191 13.453 1.00 87.25 0.163 HD +ATOM 247 N GLY A 251 15.733 66.769 17.395 1.00 86.35 -0.351 N +ATOM 248 CA GLY A 251 16.552 66.278 18.479 1.00 85.64 0.225 C +ATOM 249 C GLY A 251 17.847 65.788 17.900 1.00 84.67 0.236 C +ATOM 250 O GLY A 251 18.837 65.646 18.647 1.00 85.94 -0.272 OA +ATOM 251 H GLY A 251 15.555 67.610 17.417 1.00 86.35 0.163 HD +ATOM 252 N GLN A 252 17.825 65.621 16.572 1.00 82.58 -0.346 N +ATOM 253 CA GLN A 252 18.916 65.133 15.712 1.00 79.24 0.177 C +ATOM 254 C GLN A 252 19.563 63.896 16.247 1.00 77.15 0.241 C +ATOM 255 O GLN A 252 20.179 63.848 17.343 1.00 76.99 -0.271 OA +ATOM 256 CB GLN A 252 19.919 66.250 15.439 1.00 79.48 0.044 C +ATOM 257 CG GLN A 252 19.287 67.403 14.681 1.00 80.23 0.105 C +ATOM 258 CD GLN A 252 20.247 67.973 13.637 1.00 80.93 0.215 C +ATOM 259 OE1 GLN A 252 21.419 67.587 13.613 1.00 81.14 -0.274 OA +ATOM 260 NE2 GLN A 252 19.768 68.887 12.774 1.00 81.61 -0.370 N +ATOM 261 H GLN A 252 17.119 65.803 16.115 1.00 82.58 0.163 HD +ATOM 262 1HE2 GLN A 252 18.945 69.132 12.820 1.00 81.61 0.159 HD +ATOM 263 2HE2 GLN A 252 20.285 69.226 12.176 1.00 81.61 0.159 HD +ATOM 264 N TYR A 253 19.380 62.901 15.389 1.00 73.40 -0.346 N +ATOM 265 CA TYR A 253 19.797 61.558 15.615 1.00 69.41 0.180 C +ATOM 266 C TYR A 253 21.170 61.150 15.118 1.00 69.03 0.241 C +ATOM 267 O TYR A 253 21.462 59.951 15.013 1.00 68.04 -0.271 OA +ATOM 268 CB TYR A 253 18.751 60.632 14.998 1.00 66.37 0.073 C +ATOM 269 CG TYR A 253 17.336 61.026 15.344 1.00 62.65 -0.056 A +ATOM 270 CD1 TYR A 253 16.637 61.974 14.585 1.00 60.65 0.010 A +ATOM 271 CD2 TYR A 253 16.700 60.470 16.448 1.00 61.63 0.010 A +ATOM 272 CE1 TYR A 253 15.341 62.350 14.930 1.00 59.34 0.037 A +ATOM 273 CE2 TYR A 253 15.411 60.842 16.800 1.00 60.07 0.037 A +ATOM 274 CZ TYR A 253 14.736 61.773 16.043 1.00 59.87 0.065 A +ATOM 275 OH TYR A 253 13.457 62.111 16.424 1.00 58.52 -0.361 OA +ATOM 276 H TYR A 253 18.991 63.010 14.630 1.00 73.40 0.163 HD +ATOM 277 HH TYR A 253 12.970 61.427 16.409 1.00 58.52 0.217 HD +ATOM 278 N GLY A 254 22.021 62.123 14.818 1.00 69.03 -0.351 N +ATOM 279 CA GLY A 254 23.363 61.816 14.342 1.00 68.88 0.225 C +ATOM 280 C GLY A 254 23.397 61.624 12.840 1.00 68.47 0.236 C +ATOM 281 O GLY A 254 23.033 62.516 12.078 1.00 69.21 -0.272 OA +ATOM 282 H GLY A 254 21.843 62.962 14.882 1.00 69.03 0.163 HD +ATOM 283 N GLU A 255 23.821 60.442 12.415 1.00 67.42 -0.346 N +ATOM 284 CA GLU A 255 23.933 60.144 10.996 1.00 66.50 0.177 C +ATOM 285 C GLU A 255 22.688 59.538 10.343 1.00 65.46 0.241 C +ATOM 286 O GLU A 255 22.786 58.576 9.587 1.00 64.92 -0.271 OA +ATOM 287 CB GLU A 255 25.135 59.231 10.778 1.00 67.42 0.045 C +ATOM 288 CG GLU A 255 26.450 59.839 11.246 1.00 68.21 0.116 C +ATOM 289 CD GLU A 255 27.021 60.854 10.265 1.00 70.75 0.172 C +ATOM 290 OE1 GLU A 255 26.322 61.832 9.905 1.00 70.82 -0.648 OA +ATOM 291 OE2 GLU A 255 28.186 60.673 9.854 1.00 72.63 -0.648 OA +ATOM 292 H GLU A 255 24.050 59.796 12.935 1.00 67.42 0.163 HD +ATOM 293 N VAL A 256 21.521 60.104 10.624 1.00 62.72 -0.346 N +ATOM 294 CA VAL A 256 20.287 59.609 10.031 1.00 61.22 0.180 C +ATOM 295 C VAL A 256 19.743 60.676 9.100 1.00 60.94 0.241 C +ATOM 296 O VAL A 256 19.564 61.826 9.512 1.00 62.36 -0.271 OA +ATOM 297 CB VAL A 256 19.236 59.299 11.105 1.00 58.33 0.009 C +ATOM 298 CG1 VAL A 256 17.971 58.790 10.455 1.00 56.62 0.012 C +ATOM 299 CG2 VAL A 256 19.796 58.292 12.086 1.00 56.25 0.012 C +ATOM 300 H VAL A 256 21.422 60.774 11.154 1.00 62.72 0.163 HD +ATOM 301 N TYR A 257 19.481 60.304 7.849 1.00 59.94 -0.346 N +ATOM 302 CA TYR A 257 18.980 61.266 6.874 1.00 59.44 0.180 C +ATOM 303 C TYR A 257 17.583 60.943 6.367 1.00 58.77 0.241 C +ATOM 304 O TYR A 257 17.094 59.824 6.485 1.00 56.54 -0.271 OA +ATOM 305 CB TYR A 257 19.917 61.349 5.657 1.00 60.66 0.073 C +ATOM 306 CG TYR A 257 21.355 61.720 5.956 1.00 62.61 -0.056 A +ATOM 307 CD1 TYR A 257 22.182 60.865 6.688 1.00 63.06 0.010 A +ATOM 308 CD2 TYR A 257 21.892 62.927 5.506 1.00 63.87 0.010 A +ATOM 309 CE1 TYR A 257 23.503 61.199 6.965 1.00 63.50 0.037 A +ATOM 310 CE2 TYR A 257 23.219 63.272 5.778 1.00 64.17 0.037 A +ATOM 311 CZ TYR A 257 24.015 62.404 6.511 1.00 64.70 0.065 A +ATOM 312 OH TYR A 257 25.318 62.740 6.800 1.00 65.43 -0.361 OA +ATOM 313 H TYR A 257 19.586 59.505 7.547 1.00 59.94 0.163 HD +ATOM 314 HH TYR A 257 25.495 63.490 6.466 1.00 65.43 0.217 HD +ATOM 315 N GLU A 258 16.946 61.961 5.807 1.00 59.07 -0.346 N +ATOM 316 CA GLU A 258 15.638 61.810 5.209 1.00 59.24 0.177 C +ATOM 317 C GLU A 258 15.990 61.371 3.802 1.00 58.57 0.240 C +ATOM 318 O GLU A 258 16.935 61.884 3.207 1.00 58.12 -0.271 OA +ATOM 319 CB GLU A 258 14.894 63.150 5.174 1.00 59.75 0.045 C +ATOM 320 CG GLU A 258 13.724 63.201 4.195 1.00 61.47 0.116 C +ATOM 321 CD GLU A 258 12.899 64.473 4.343 1.00 64.85 0.172 C +ATOM 322 OE1 GLU A 258 13.508 65.554 4.520 1.00 64.15 -0.648 OA +ATOM 323 OE2 GLU A 258 11.646 64.396 4.271 1.00 64.83 -0.648 OA +ATOM 324 H GLU A 258 17.264 62.759 5.765 1.00 59.07 0.163 HD +ATOM 325 N GLY A 259 15.257 60.406 3.275 1.00 58.18 -0.351 N +ATOM 326 CA GLY A 259 15.541 59.951 1.935 1.00 58.07 0.225 C +ATOM 327 C GLY A 259 14.254 59.626 1.220 1.00 59.13 0.236 C +ATOM 328 O GLY A 259 13.178 59.679 1.811 1.00 58.24 -0.272 OA +ATOM 329 H GLY A 259 14.604 60.010 3.669 1.00 58.18 0.163 HD +ATOM 330 N VAL A 260 14.361 59.291 -0.060 1.00 61.00 -0.346 N +ATOM 331 CA VAL A 260 13.188 58.938 -0.841 1.00 62.98 0.180 C +ATOM 332 C VAL A 260 13.431 57.610 -1.540 1.00 64.45 0.241 C +ATOM 333 O VAL A 260 14.503 57.378 -2.096 1.00 64.52 -0.271 OA +ATOM 334 CB VAL A 260 12.866 60.005 -1.916 1.00 62.37 0.009 C +ATOM 335 CG1 VAL A 260 11.497 59.732 -2.516 1.00 61.84 0.012 C +ATOM 336 CG2 VAL A 260 12.912 61.389 -1.312 1.00 62.29 0.012 C +ATOM 337 H VAL A 260 15.103 59.262 -0.493 1.00 61.00 0.163 HD +ATOM 338 N TRP A 261 12.436 56.735 -1.489 1.00 66.38 -0.346 N +ATOM 339 CA TRP A 261 12.526 55.442 -2.144 1.00 69.00 0.181 C +ATOM 340 C TRP A 261 11.820 55.619 -3.491 1.00 69.59 0.241 C +ATOM 341 O TRP A 261 10.634 55.309 -3.632 1.00 69.12 -0.271 OA +ATOM 342 CB TRP A 261 11.828 54.378 -1.292 1.00 69.70 0.075 C +ATOM 343 CG TRP A 261 12.195 52.963 -1.636 1.00 72.26 -0.028 A +ATOM 344 CD1 TRP A 261 13.202 52.547 -2.463 1.00 72.49 0.096 A +ATOM 345 CD2 TRP A 261 11.588 51.771 -1.113 1.00 73.56 -0.002 A +ATOM 346 NE1 TRP A 261 13.261 51.173 -2.485 1.00 73.00 -0.365 N +ATOM 347 CE2 TRP A 261 12.284 50.670 -1.666 1.00 73.84 0.042 A +ATOM 348 CE3 TRP A 261 10.527 51.526 -0.228 1.00 73.26 0.014 A +ATOM 349 CZ2 TRP A 261 11.951 49.342 -1.363 1.00 74.77 0.030 A +ATOM 350 CZ3 TRP A 261 10.195 50.205 0.075 1.00 74.03 0.001 A +ATOM 351 CH2 TRP A 261 10.906 49.129 -0.494 1.00 74.68 0.002 A +ATOM 352 H TRP A 261 11.694 56.874 -1.076 1.00 66.38 0.163 HD +ATOM 353 HE1 TRP A 261 13.821 50.705 -2.940 1.00 73.00 0.165 HD +ATOM 354 N LYS A 262 12.570 56.141 -4.463 1.00 70.59 -0.346 N +ATOM 355 CA LYS A 262 12.076 56.409 -5.816 1.00 71.66 0.176 C +ATOM 356 C LYS A 262 10.910 55.522 -6.229 1.00 71.27 0.241 C +ATOM 357 O LYS A 262 9.811 56.011 -6.471 1.00 70.41 -0.271 OA +ATOM 358 CB LYS A 262 13.216 56.261 -6.832 1.00 72.41 0.035 C +ATOM 359 CG LYS A 262 14.375 57.227 -6.623 1.00 72.39 0.004 C +ATOM 360 CD LYS A 262 15.544 56.858 -7.519 1.00 73.33 0.027 C +ATOM 361 CE LYS A 262 16.745 57.746 -7.269 1.00 73.99 0.229 C +ATOM 362 NZ LYS A 262 17.905 57.308 -8.099 1.00 75.72 -0.079 N +ATOM 363 H LYS A 262 13.396 56.353 -4.352 1.00 70.59 0.163 HD +ATOM 364 HZ1 LYS A 262 18.533 57.938 -8.088 1.00 75.72 0.274 HD +ATOM 365 HZ2 LYS A 262 18.238 56.552 -7.769 1.00 75.72 0.274 HD +ATOM 366 HZ3 LYS A 262 17.637 57.172 -8.937 1.00 75.72 0.274 HD +ATOM 367 N LYS A 263 11.162 54.219 -6.295 1.00 72.14 -0.346 N +ATOM 368 CA LYS A 263 10.155 53.234 -6.681 1.00 73.97 0.176 C +ATOM 369 C LYS A 263 8.746 53.568 -6.211 1.00 74.71 0.241 C +ATOM 370 O LYS A 263 7.823 53.677 -7.019 1.00 75.35 -0.271 OA +ATOM 371 CB LYS A 263 10.519 51.856 -6.128 1.00 75.06 0.035 C +ATOM 372 CG LYS A 263 11.641 51.141 -6.846 1.00 76.87 0.004 C +ATOM 373 CD LYS A 263 11.927 49.813 -6.160 1.00 79.19 0.027 C +ATOM 374 CE LYS A 263 13.021 49.030 -6.870 1.00 80.93 0.229 C +ATOM 375 NZ LYS A 263 13.311 47.741 -6.178 1.00 81.38 -0.079 N +ATOM 376 H LYS A 263 11.930 53.877 -6.115 1.00 72.14 0.163 HD +ATOM 377 HZ1 LYS A 263 13.953 47.307 -6.615 1.00 81.38 0.274 HD +ATOM 378 HZ2 LYS A 263 13.578 47.905 -5.345 1.00 81.38 0.274 HD +ATOM 379 HZ3 LYS A 263 12.575 47.241 -6.160 1.00 81.38 0.274 HD +ATOM 380 N TYR A 264 8.584 53.717 -4.900 1.00 75.12 -0.346 N +ATOM 381 CA TYR A 264 7.279 54.010 -4.323 1.00 75.07 0.180 C +ATOM 382 C TYR A 264 7.088 55.486 -3.965 1.00 73.31 0.241 C +ATOM 383 O TYR A 264 6.063 55.862 -3.402 1.00 73.48 -0.271 OA +ATOM 384 CB TYR A 264 7.056 53.133 -3.079 1.00 77.45 0.073 C +ATOM 385 CG TYR A 264 7.153 51.637 -3.341 1.00 79.30 -0.056 A +ATOM 386 CD1 TYR A 264 8.369 51.043 -3.687 1.00 80.17 0.010 A +ATOM 387 CD2 TYR A 264 6.021 50.823 -3.266 1.00 80.61 0.010 A +ATOM 388 CE1 TYR A 264 8.455 49.671 -3.958 1.00 81.71 0.037 A +ATOM 389 CE2 TYR A 264 6.091 49.453 -3.531 1.00 81.49 0.037 A +ATOM 390 CZ TYR A 264 7.311 48.882 -3.877 1.00 82.40 0.065 A +ATOM 391 OH TYR A 264 7.384 47.528 -4.141 1.00 82.52 -0.361 OA +ATOM 392 H TYR A 264 9.221 53.652 -4.326 1.00 75.12 0.163 HD +ATOM 393 HH TYR A 264 6.623 47.184 -4.053 1.00 82.52 0.217 HD +ATOM 394 N SER A 265 8.067 56.320 -4.304 1.00 71.04 -0.344 N +ATOM 395 CA SER A 265 7.990 57.746 -3.998 1.00 69.32 0.200 C +ATOM 396 C SER A 265 7.757 57.960 -2.506 1.00 67.31 0.243 C +ATOM 397 O SER A 265 7.077 58.903 -2.106 1.00 66.77 -0.271 OA +ATOM 398 CB SER A 265 6.851 58.412 -4.785 1.00 70.55 0.199 C +ATOM 399 OG SER A 265 7.099 58.394 -6.183 1.00 72.66 -0.398 OA +ATOM 400 H SER A 265 8.785 56.080 -4.712 1.00 71.04 0.163 HD +ATOM 401 HG SER A 265 6.461 58.762 -6.586 1.00 72.66 0.209 HD +ATOM 402 N LEU A 266 8.326 57.074 -1.694 1.00 64.53 -0.346 N +ATOM 403 CA LEU A 266 8.190 57.135 -0.246 1.00 61.17 0.177 C +ATOM 404 C LEU A 266 9.339 57.842 0.440 1.00 58.42 0.241 C +ATOM 405 O LEU A 266 10.509 57.627 0.101 1.00 58.24 -0.271 OA +ATOM 406 CB LEU A 266 8.111 55.722 0.346 1.00 61.93 0.038 C +ATOM 407 CG LEU A 266 6.763 55.125 0.749 1.00 63.93 -0.020 C +ATOM 408 CD1 LEU A 266 6.969 53.667 1.142 1.00 64.36 0.009 C +ATOM 409 CD2 LEU A 266 6.153 55.914 1.905 1.00 62.10 0.009 C +ATOM 410 H LEU A 266 8.805 56.416 -1.972 1.00 64.53 0.163 HD +ATOM 411 N THR A 267 9.007 58.688 1.409 1.00 54.37 -0.344 N +ATOM 412 CA THR A 267 10.035 59.354 2.191 1.00 51.10 0.205 C +ATOM 413 C THR A 267 10.407 58.288 3.220 1.00 47.52 0.243 C +ATOM 414 O THR A 267 9.532 57.620 3.752 1.00 43.76 -0.271 OA +ATOM 415 CB THR A 267 9.487 60.568 2.935 1.00 52.02 0.146 C +ATOM 416 OG1 THR A 267 8.889 61.463 1.998 1.00 56.53 -0.393 OA +ATOM 417 CG2 THR A 267 10.606 61.294 3.669 1.00 49.48 0.042 C +ATOM 418 H THR A 267 8.199 58.887 1.627 1.00 54.37 0.163 HD +ATOM 419 HG1 THR A 267 8.585 62.132 2.404 1.00 56.53 0.210 HD +ATOM 420 N VAL A 268 11.694 58.122 3.484 1.00 46.44 -0.346 N +ATOM 421 CA VAL A 268 12.146 57.124 4.445 1.00 46.16 0.180 C +ATOM 422 C VAL A 268 13.240 57.701 5.325 1.00 47.08 0.241 C +ATOM 423 O VAL A 268 13.760 58.781 5.056 1.00 45.51 -0.271 OA +ATOM 424 CB VAL A 268 12.715 55.867 3.736 1.00 46.07 0.009 C +ATOM 425 CG1 VAL A 268 11.639 55.203 2.887 1.00 43.67 0.012 C +ATOM 426 CG2 VAL A 268 13.917 56.259 2.874 1.00 44.96 0.012 C +ATOM 427 H VAL A 268 12.325 58.577 3.117 1.00 46.44 0.163 HD +ATOM 428 N ALA A 269 13.575 56.970 6.380 1.00 48.07 -0.346 N +ATOM 429 CA ALA A 269 14.627 57.379 7.295 1.00 50.67 0.172 C +ATOM 430 C ALA A 269 15.778 56.417 7.031 1.00 52.15 0.240 C +ATOM 431 O ALA A 269 15.570 55.207 6.972 1.00 51.96 -0.271 OA +ATOM 432 CB ALA A 269 14.147 57.263 8.747 1.00 49.26 0.042 C +ATOM 433 H ALA A 269 13.199 56.224 6.584 1.00 48.07 0.163 HD +ATOM 434 N VAL A 270 16.986 56.949 6.877 1.00 53.57 -0.346 N +ATOM 435 CA VAL A 270 18.142 56.116 6.594 1.00 54.89 0.180 C +ATOM 436 C VAL A 270 19.305 56.380 7.534 1.00 56.85 0.241 C +ATOM 437 O VAL A 270 19.944 57.430 7.460 1.00 56.40 -0.271 OA +ATOM 438 CB VAL A 270 18.639 56.352 5.159 1.00 56.77 0.009 C +ATOM 439 CG1 VAL A 270 19.791 55.398 4.837 1.00 58.30 0.012 C +ATOM 440 CG2 VAL A 270 17.498 56.176 4.183 1.00 57.88 0.012 C +ATOM 441 H VAL A 270 17.155 57.790 6.933 1.00 53.57 0.163 HD +ATOM 442 N LYS A 271 19.580 55.431 8.420 1.00 59.38 -0.346 N +ATOM 443 CA LYS A 271 20.695 55.568 9.342 1.00 62.10 0.176 C +ATOM 444 C LYS A 271 21.911 55.083 8.577 1.00 65.08 0.241 C +ATOM 445 O LYS A 271 21.881 54.013 7.968 1.00 65.22 -0.271 OA +ATOM 446 CB LYS A 271 20.498 54.700 10.581 1.00 62.16 0.035 C +ATOM 447 CG LYS A 271 21.608 54.846 11.622 1.00 62.86 0.004 C +ATOM 448 CD LYS A 271 21.385 53.941 12.824 1.00 63.00 0.027 C +ATOM 449 CE LYS A 271 22.350 54.281 13.960 1.00 64.51 0.229 C +ATOM 450 NZ LYS A 271 22.218 53.375 15.147 1.00 62.56 -0.079 N +ATOM 451 H LYS A 271 19.133 54.701 8.503 1.00 59.38 0.163 HD +ATOM 452 HZ1 LYS A 271 22.954 53.428 15.644 1.00 62.56 0.274 HD +ATOM 453 HZ2 LYS A 271 21.514 53.622 15.633 1.00 62.56 0.274 HD +ATOM 454 HZ3 LYS A 271 22.107 52.537 14.870 1.00 62.56 0.274 HD +ATOM 455 N THR A 272 22.978 55.871 8.600 1.00 68.00 -0.344 N +ATOM 456 CA THR A 272 24.195 55.506 7.894 1.00 71.54 0.205 C +ATOM 457 C THR A 272 25.377 55.297 8.832 1.00 73.74 0.243 C +ATOM 458 O THR A 272 25.313 55.584 10.028 1.00 71.86 -0.271 OA +ATOM 459 CB THR A 272 24.578 56.587 6.868 1.00 72.61 0.146 C +ATOM 460 OG1 THR A 272 23.437 56.898 6.062 1.00 75.00 -0.393 OA +ATOM 461 CG2 THR A 272 25.692 56.095 5.957 1.00 74.51 0.042 C +ATOM 462 H THR A 272 23.017 56.621 9.019 1.00 68.00 0.163 HD +ATOM 463 HG1 THR A 272 23.642 57.489 5.501 1.00 75.00 0.210 HD +ATOM 464 N LEU A 273 26.457 54.790 8.254 1.00 78.07 -0.346 N +ATOM 465 CA LEU A 273 27.702 54.514 8.956 1.00 82.48 0.177 C +ATOM 466 C LEU A 273 28.738 54.236 7.876 1.00 85.51 0.241 C +ATOM 467 O LEU A 273 28.553 53.325 7.069 1.00 86.63 -0.271 OA +ATOM 468 CB LEU A 273 27.538 53.282 9.839 1.00 82.24 0.038 C +ATOM 469 CG LEU A 273 28.828 52.681 10.392 1.00 82.28 -0.020 C +ATOM 470 CD1 LEU A 273 28.710 52.619 11.893 1.00 83.20 0.009 C +ATOM 471 CD2 LEU A 273 29.074 51.293 9.810 1.00 82.27 0.009 C +ATOM 472 H LEU A 273 26.487 54.591 7.418 1.00 78.07 0.163 HD +ATOM 473 N LYS A 274 29.821 55.008 7.846 1.00 88.77 -0.345 N +ATOM 474 CA LYS A 274 30.843 54.804 6.818 1.00 91.83 0.188 C +ATOM 475 C LYS A 274 32.290 54.864 7.326 1.00 93.94 0.242 C +ATOM 476 O LYS A 274 33.155 54.117 6.850 1.00 94.37 -0.271 OA +ATOM 477 CB LYS A 274 30.637 55.818 5.679 1.00 91.53 0.024 C +ATOM 478 H LYS A 274 29.983 55.645 8.400 1.00 88.77 0.163 HD +ATOM 479 N GLU A 275 32.552 55.745 8.291 1.00 95.90 -0.345 N +ATOM 480 CA GLU A 275 33.898 55.896 8.837 1.00 97.52 0.188 C +ATOM 481 C GLU A 275 33.968 55.503 10.315 1.00 98.81 0.242 C +ATOM 482 O GLU A 275 35.057 55.307 10.860 1.00 99.49 -0.271 OA +ATOM 483 CB GLU A 275 34.376 57.337 8.639 1.00 97.11 0.024 C +ATOM 484 H GLU A 275 31.963 56.264 8.643 1.00 95.90 0.163 HD +ATOM 485 N ASP A 276 32.809 55.385 10.961 1.00 99.47 -0.345 N +ATOM 486 CA ASP A 276 32.760 54.991 12.368 1.00 99.86 0.188 C +ATOM 487 C ASP A 276 32.989 53.485 12.448 1.00 99.95 0.242 C +ATOM 488 O ASP A 276 32.105 52.733 12.861 1.00100.43 -0.271 OA +ATOM 489 CB ASP A 276 31.404 55.352 12.977 1.00 99.35 0.024 C +ATOM 490 H ASP A 276 32.040 55.529 10.603 1.00 99.47 0.163 HD +ATOM 491 N THR A 277 34.180 53.056 12.041 1.00 99.71 -0.345 N +ATOM 492 CA THR A 277 34.569 51.645 12.039 1.00 99.90 0.188 C +ATOM 493 C THR A 277 34.257 50.854 13.322 1.00100.13 0.242 C +ATOM 494 O THR A 277 33.990 49.648 13.265 1.00100.21 -0.271 OA +ATOM 495 CB THR A 277 36.052 51.537 11.721 1.00 99.29 0.024 C +ATOM 496 H THR A 277 34.796 53.583 11.753 1.00 99.71 0.163 HD +ATOM 497 N MET A 278 34.302 51.520 14.474 1.00 99.85 -0.345 N +ATOM 498 CA MET A 278 34.030 50.854 15.748 1.00 99.22 0.188 C +ATOM 499 C MET A 278 32.639 50.221 15.796 1.00 98.27 0.242 C +ATOM 500 O MET A 278 32.435 49.201 16.457 1.00 98.74 -0.271 OA +ATOM 501 CB MET A 278 34.186 51.845 16.897 1.00 99.64 0.024 C +ATOM 502 H MET A 278 34.488 52.357 14.540 1.00 99.85 0.163 HD +ATOM 503 N GLU A 279 31.691 50.818 15.084 1.00 96.47 -0.345 N +ATOM 504 CA GLU A 279 30.326 50.319 15.084 1.00 94.72 0.188 C +ATOM 505 C GLU A 279 30.070 49.072 14.240 1.00 93.41 0.242 C +ATOM 506 O GLU A 279 29.436 48.140 14.723 1.00 93.39 -0.271 OA +ATOM 507 CB GLU A 279 29.384 51.426 14.667 1.00 94.73 0.024 C +ATOM 508 H GLU A 279 31.819 51.513 14.595 1.00 96.47 0.163 HD +ATOM 509 N VAL A 280 30.552 49.054 12.997 1.00 91.37 -0.346 N +ATOM 510 CA VAL A 280 30.348 47.921 12.085 1.00 88.84 0.180 C +ATOM 511 C VAL A 280 29.748 46.662 12.713 1.00 86.97 0.241 C +ATOM 512 O VAL A 280 28.670 46.226 12.321 1.00 86.66 -0.271 OA +ATOM 513 CB VAL A 280 31.658 47.526 11.375 1.00 89.22 0.009 C +ATOM 514 CG1 VAL A 280 31.446 46.246 10.568 1.00 88.91 0.012 C +ATOM 515 CG2 VAL A 280 32.105 48.654 10.456 1.00 89.13 0.012 C +ATOM 516 H VAL A 280 31.008 49.699 12.656 1.00 91.37 0.163 HD +ATOM 517 N GLU A 281 30.445 46.077 13.681 1.00 84.76 -0.346 N +ATOM 518 CA GLU A 281 29.955 44.876 14.342 1.00 83.11 0.177 C +ATOM 519 C GLU A 281 28.612 45.194 14.998 1.00 81.36 0.241 C +ATOM 520 O GLU A 281 27.635 44.460 14.838 1.00 80.56 -0.271 OA +ATOM 521 CB GLU A 281 30.965 44.422 15.405 1.00 84.28 0.045 C +ATOM 522 CG GLU A 281 30.855 42.960 15.844 1.00 86.64 0.116 C +ATOM 523 CD GLU A 281 29.533 42.627 16.515 1.00 88.23 0.172 C +ATOM 524 OE1 GLU A 281 29.105 43.406 17.394 1.00 90.49 -0.648 OA +ATOM 525 OE2 GLU A 281 28.930 41.584 16.170 1.00 87.17 -0.648 OA +ATOM 526 H GLU A 281 31.204 46.361 13.969 1.00 84.76 0.163 HD +ATOM 527 N GLU A 282 28.577 46.306 15.727 1.00 79.49 -0.346 N +ATOM 528 CA GLU A 282 27.374 46.749 16.424 1.00 77.65 0.177 C +ATOM 529 C GLU A 282 26.294 47.284 15.485 1.00 74.59 0.241 C +ATOM 530 O GLU A 282 25.105 47.096 15.733 1.00 73.01 -0.271 OA +ATOM 531 CB GLU A 282 27.727 47.822 17.455 1.00 79.86 0.045 C +ATOM 532 CG GLU A 282 26.734 47.895 18.605 1.00 84.77 0.116 C +ATOM 533 CD GLU A 282 26.657 46.590 19.389 1.00 87.19 0.172 C +ATOM 534 OE1 GLU A 282 26.358 45.540 18.777 1.00 89.24 -0.648 OA +ATOM 535 OE2 GLU A 282 26.897 46.611 20.617 1.00 88.68 -0.648 OA +ATOM 536 H GLU A 282 29.253 46.827 15.831 1.00 79.49 0.163 HD +ATOM 537 N PHE A 283 26.711 47.954 14.414 1.00 70.83 -0.346 N +ATOM 538 CA PHE A 283 25.772 48.496 13.448 1.00 67.86 0.180 C +ATOM 539 C PHE A 283 25.078 47.335 12.747 1.00 67.06 0.241 C +ATOM 540 O PHE A 283 23.920 47.441 12.329 1.00 67.13 -0.271 OA +ATOM 541 CB PHE A 283 26.510 49.349 12.416 1.00 67.63 0.073 C +ATOM 542 CG PHE A 283 25.608 50.001 11.404 1.00 66.52 -0.056 A +ATOM 543 CD1 PHE A 283 24.905 51.154 11.723 1.00 67.08 0.007 A +ATOM 544 CD2 PHE A 283 25.467 49.461 10.130 1.00 66.38 0.007 A +ATOM 545 CE1 PHE A 283 24.070 51.763 10.783 1.00 68.14 0.001 A +ATOM 546 CE2 PHE A 283 24.635 50.059 9.183 1.00 67.22 0.001 A +ATOM 547 CZ PHE A 283 23.936 51.215 9.507 1.00 66.73 0.000 A +ATOM 548 H PHE A 283 27.538 48.104 14.231 1.00 70.83 0.163 HD +ATOM 549 N LEU A 284 25.801 46.224 12.628 1.00 64.87 -0.346 N +ATOM 550 CA LEU A 284 25.289 45.026 11.972 1.00 62.96 0.177 C +ATOM 551 C LEU A 284 24.442 44.156 12.896 1.00 61.21 0.241 C +ATOM 552 O LEU A 284 23.539 43.461 12.436 1.00 61.25 -0.271 OA +ATOM 553 CB LEU A 284 26.447 44.197 11.405 1.00 64.06 0.038 C +ATOM 554 CG LEU A 284 26.547 44.102 9.880 1.00 64.43 -0.020 C +ATOM 555 CD1 LEU A 284 26.613 45.484 9.267 1.00 65.05 0.009 C +ATOM 556 CD2 LEU A 284 27.777 43.304 9.512 1.00 66.26 0.009 C +ATOM 557 H LEU A 284 26.604 46.145 12.926 1.00 64.87 0.163 HD +ATOM 558 N LYS A 285 24.736 44.186 14.191 1.00 58.53 -0.345 N +ATOM 559 CA LYS A 285 23.966 43.397 15.146 1.00 57.98 0.188 C +ATOM 560 C LYS A 285 22.591 44.049 15.315 1.00 57.30 0.242 C +ATOM 561 O LYS A 285 21.613 43.393 15.700 1.00 56.30 -0.271 OA +ATOM 562 CB LYS A 285 24.697 43.329 16.487 1.00 57.31 0.024 C +ATOM 563 H LYS A 285 25.371 44.652 14.535 1.00 58.53 0.163 HD +ATOM 564 N GLU A 286 22.539 45.348 15.014 1.00 56.28 -0.346 N +ATOM 565 CA GLU A 286 21.317 46.135 15.110 1.00 55.16 0.177 C +ATOM 566 C GLU A 286 20.398 45.703 13.978 1.00 53.83 0.241 C +ATOM 567 O GLU A 286 19.231 45.370 14.199 1.00 52.91 -0.271 OA +ATOM 568 CB GLU A 286 21.631 47.624 14.970 1.00 55.63 0.045 C +ATOM 569 CG GLU A 286 20.505 48.531 15.451 1.00 58.77 0.116 C +ATOM 570 CD GLU A 286 20.688 49.994 15.065 1.00 59.04 0.172 C +ATOM 571 OE1 GLU A 286 21.812 50.533 15.171 1.00 58.96 -0.648 OA +ATOM 572 OE2 GLU A 286 19.686 50.618 14.670 1.00 60.00 -0.648 OA +ATOM 573 H GLU A 286 23.221 45.798 14.746 1.00 56.28 0.163 HD +ATOM 574 N ALA A 287 20.947 45.711 12.767 1.00 52.07 -0.346 N +ATOM 575 CA ALA A 287 20.217 45.309 11.576 1.00 51.83 0.172 C +ATOM 576 C ALA A 287 19.607 43.921 11.775 1.00 51.57 0.240 C +ATOM 577 O ALA A 287 18.441 43.691 11.475 1.00 51.39 -0.271 OA +ATOM 578 CB ALA A 287 21.158 45.299 10.384 1.00 51.73 0.042 C +ATOM 579 H ALA A 287 21.759 45.952 12.615 1.00 52.07 0.163 HD +ATOM 580 N ALA A 288 20.399 43.001 12.301 1.00 51.41 -0.346 N +ATOM 581 CA ALA A 288 19.928 41.648 12.528 1.00 51.99 0.172 C +ATOM 582 C ALA A 288 18.749 41.602 13.497 1.00 51.75 0.240 C +ATOM 583 O ALA A 288 17.811 40.832 13.301 1.00 52.98 -0.271 OA +ATOM 584 CB ALA A 288 21.073 40.776 13.047 1.00 51.08 0.042 C +ATOM 585 H ALA A 288 21.215 43.141 12.534 1.00 51.41 0.163 HD +ATOM 586 N VAL A 289 18.796 42.417 14.545 1.00 52.47 -0.346 N +ATOM 587 CA VAL A 289 17.710 42.439 15.527 1.00 52.70 0.180 C +ATOM 588 C VAL A 289 16.405 42.923 14.912 1.00 51.55 0.241 C +ATOM 589 O VAL A 289 15.339 42.360 15.167 1.00 51.82 -0.271 OA +ATOM 590 CB VAL A 289 18.038 43.362 16.718 1.00 54.91 0.009 C +ATOM 591 CG1 VAL A 289 16.817 43.474 17.647 1.00 55.02 0.012 C +ATOM 592 CG2 VAL A 289 19.245 42.814 17.483 1.00 55.14 0.012 C +ATOM 593 H VAL A 289 19.441 42.962 14.708 1.00 52.47 0.163 HD +ATOM 594 N MET A 290 16.505 43.971 14.100 1.00 50.10 -0.346 N +ATOM 595 CA MET A 290 15.348 44.559 13.447 1.00 50.04 0.177 C +ATOM 596 C MET A 290 14.684 43.637 12.425 1.00 49.91 0.241 C +ATOM 597 O MET A 290 13.524 43.831 12.069 1.00 49.44 -0.271 OA +ATOM 598 CB MET A 290 15.753 45.885 12.801 1.00 49.40 0.045 C +ATOM 599 CG MET A 290 16.124 46.960 13.835 1.00 51.15 0.076 C +ATOM 600 SD MET A 290 16.662 48.518 13.103 1.00 50.95 -0.173 SA +ATOM 601 CE MET A 290 18.220 48.082 12.504 1.00 55.74 0.089 C +ATOM 602 H MET A 290 17.249 44.360 13.914 1.00 50.10 0.163 HD +ATOM 603 N LYS A 291 15.419 42.634 11.961 1.00 49.33 -0.346 N +ATOM 604 CA LYS A 291 14.871 41.686 11.003 1.00 49.48 0.176 C +ATOM 605 C LYS A 291 14.019 40.671 11.733 1.00 49.68 0.241 C +ATOM 606 O LYS A 291 13.132 40.062 11.141 1.00 50.41 -0.271 OA +ATOM 607 CB LYS A 291 15.999 40.966 10.262 1.00 48.09 0.035 C +ATOM 608 CG LYS A 291 16.766 41.879 9.332 1.00 47.20 0.004 C +ATOM 609 CD LYS A 291 18.026 41.232 8.772 1.00 45.40 0.027 C +ATOM 610 CE LYS A 291 18.773 42.257 7.917 1.00 45.37 0.229 C +ATOM 611 NZ LYS A 291 19.993 41.734 7.267 1.00 43.59 -0.079 N +ATOM 612 H LYS A 291 16.235 42.485 12.188 1.00 49.33 0.163 HD +ATOM 613 HZ1 LYS A 291 20.481 42.413 6.961 1.00 43.59 0.274 HD +ATOM 614 HZ2 LYS A 291 20.469 41.270 7.859 1.00 43.59 0.274 HD +ATOM 615 HZ3 LYS A 291 19.765 41.204 6.590 1.00 43.59 0.274 HD +ATOM 616 N GLU A 292 14.289 40.517 13.028 1.00 50.48 -0.346 N +ATOM 617 CA GLU A 292 13.592 39.553 13.873 1.00 52.39 0.177 C +ATOM 618 C GLU A 292 12.330 40.075 14.538 1.00 53.08 0.241 C +ATOM 619 O GLU A 292 11.654 39.325 15.245 1.00 53.34 -0.271 OA +ATOM 620 CB GLU A 292 14.528 39.047 14.978 1.00 53.95 0.045 C +ATOM 621 CG GLU A 292 15.871 38.509 14.501 1.00 58.38 0.116 C +ATOM 622 CD GLU A 292 15.731 37.318 13.567 1.00 61.43 0.172 C +ATOM 623 OE1 GLU A 292 15.011 36.358 13.934 1.00 62.12 -0.648 OA +ATOM 624 OE2 GLU A 292 16.344 37.346 12.473 1.00 62.52 -0.648 OA +ATOM 625 H GLU A 292 14.888 40.974 13.443 1.00 50.48 0.163 HD +ATOM 626 N ILE A 293 12.011 41.348 14.337 1.00 52.71 -0.346 N +ATOM 627 CA ILE A 293 10.826 41.901 14.972 1.00 51.30 0.180 C +ATOM 628 C ILE A 293 9.874 42.596 14.026 1.00 50.67 0.241 C +ATOM 629 O ILE A 293 10.288 43.358 13.149 1.00 52.29 -0.271 OA +ATOM 630 CB ILE A 293 11.199 42.899 16.109 1.00 52.91 0.013 C +ATOM 631 CG1 ILE A 293 12.171 43.958 15.587 1.00 51.99 0.002 C +ATOM 632 CG2 ILE A 293 11.796 42.151 17.287 1.00 50.51 0.012 C +ATOM 633 CD1 ILE A 293 12.547 44.999 16.615 1.00 52.93 0.005 C +ATOM 634 H ILE A 293 12.457 41.897 13.848 1.00 52.71 0.163 HD +ATOM 635 N LYS A 294 8.588 42.321 14.209 1.00 47.80 -0.345 N +ATOM 636 CA LYS A 294 7.562 42.933 13.393 1.00 47.10 0.188 C +ATOM 637 C LYS A 294 6.323 43.141 14.252 1.00 45.09 0.242 C +ATOM 638 O LYS A 294 5.854 42.213 14.901 1.00 46.79 -0.271 OA +ATOM 639 CB LYS A 294 7.241 42.040 12.182 1.00 47.78 0.024 C +ATOM 640 H LYS A 294 8.292 41.778 14.806 1.00 47.80 0.163 HD +ATOM 641 N HIS A 295 5.805 44.364 14.258 1.00 43.66 -0.346 N +ATOM 642 CA HIS A 295 4.615 44.708 15.039 1.00 41.90 0.182 C +ATOM 643 C HIS A 295 4.136 46.069 14.554 1.00 42.48 0.243 C +ATOM 644 O HIS A 295 4.931 46.907 14.151 1.00 41.83 -0.271 OA +ATOM 645 CB HIS A 295 4.961 44.777 16.530 1.00 40.40 0.095 C +ATOM 646 CG HIS A 295 3.788 45.059 17.423 1.00 40.45 0.053 A +ATOM 647 ND1 HIS A 295 3.198 46.223 17.780 1.00 40.26 -0.247 NA +ATOM 648 CD2 HIS A 295 3.103 44.065 18.090 1.00 38.33 0.116 A +ATOM 649 CE1 HIS A 295 2.179 45.914 18.647 1.00 38.69 0.207 A +ATOM 650 NE2 HIS A 295 2.142 44.606 18.820 1.00 39.50 -0.359 N +ATOM 651 H HIS A 295 6.132 45.021 13.810 1.00 43.66 0.163 HD +ATOM 652 HE2 HIS A 295 1.588 44.179 19.321 1.00 39.50 0.166 HD +ATOM 653 N PRO A 296 2.817 46.298 14.560 1.00 43.44 -0.337 N +ATOM 654 CA PRO A 296 2.306 47.587 14.105 1.00 42.20 0.179 C +ATOM 655 C PRO A 296 2.751 48.787 14.943 1.00 41.62 0.241 C +ATOM 656 O PRO A 296 2.652 49.934 14.486 1.00 39.92 -0.271 OA +ATOM 657 CB PRO A 296 0.787 47.381 14.107 1.00 42.80 0.037 C +ATOM 658 CG PRO A 296 0.580 46.319 15.134 1.00 45.27 0.022 C +ATOM 659 CD PRO A 296 1.704 45.369 14.837 1.00 43.89 0.127 C +ATOM 660 N ASN A 297 3.236 48.534 16.156 1.00 39.67 -0.346 N +ATOM 661 CA ASN A 297 3.699 49.629 17.001 1.00 39.31 0.184 C +ATOM 662 C ASN A 297 5.216 49.665 17.225 1.00 37.98 0.241 C +ATOM 663 O ASN A 297 5.702 50.233 18.211 1.00 37.10 -0.271 OA +ATOM 664 CB ASN A 297 2.931 49.624 18.322 1.00 39.99 0.121 C +ATOM 665 CG ASN A 297 1.445 49.867 18.113 1.00 41.69 0.151 C +ATOM 666 OD1 ASN A 297 0.609 48.910 18.515 1.00 41.92 -0.178 OA +ATOM 667 ND2 ASN A 297 1.057 50.903 17.585 1.00 39.88 -0.381 N +ATOM 668 H ASN A 297 3.305 47.750 16.503 1.00 39.67 0.163 HD +ATOM 669 1HD2 ASN A 297 1.626 51.499 17.338 1.00 39.88 0.158 HD +ATOM 670 2HD2 ASN A 297 0.216 51.034 17.461 1.00 39.88 0.158 HD +ATOM 671 N LEU A 298 5.948 49.050 16.298 1.00 36.70 -0.346 N +ATOM 672 CA LEU A 298 7.414 49.052 16.316 1.00 36.10 0.177 C +ATOM 673 C LEU A 298 7.831 49.626 14.969 1.00 36.33 0.241 C +ATOM 674 O LEU A 298 7.298 49.218 13.941 1.00 36.81 -0.271 OA +ATOM 675 CB LEU A 298 7.968 47.637 16.497 1.00 36.17 0.038 C +ATOM 676 CG LEU A 298 7.855 47.003 17.891 1.00 34.58 -0.020 C +ATOM 677 CD1 LEU A 298 8.517 45.647 17.876 1.00 39.15 0.009 C +ATOM 678 CD2 LEU A 298 8.561 47.867 18.923 1.00 37.88 0.009 C +ATOM 679 H LEU A 298 5.608 48.617 15.637 1.00 36.70 0.163 HD +ATOM 680 N VAL A 299 8.752 50.592 14.965 1.00 37.31 -0.346 N +ATOM 681 CA VAL A 299 9.170 51.219 13.718 1.00 36.63 0.180 C +ATOM 682 C VAL A 299 9.499 50.126 12.713 1.00 39.43 0.241 C +ATOM 683 O VAL A 299 10.309 49.243 12.978 1.00 39.46 -0.271 OA +ATOM 684 CB VAL A 299 10.381 52.163 13.930 1.00 37.24 0.009 C +ATOM 685 CG1 VAL A 299 11.635 51.365 14.234 1.00 34.47 0.012 C +ATOM 686 CG2 VAL A 299 10.573 53.064 12.703 1.00 34.19 0.012 C +ATOM 687 H VAL A 299 9.142 50.894 15.669 1.00 37.31 0.163 HD +ATOM 688 N GLN A 300 8.832 50.187 11.564 1.00 43.21 -0.346 N +ATOM 689 CA GLN A 300 8.983 49.195 10.504 1.00 43.64 0.177 C +ATOM 690 C GLN A 300 10.237 49.295 9.652 1.00 42.10 0.241 C +ATOM 691 O GLN A 300 10.465 50.296 8.974 1.00 42.17 -0.271 OA +ATOM 692 CB GLN A 300 7.744 49.234 9.594 1.00 46.33 0.044 C +ATOM 693 CG GLN A 300 7.815 48.324 8.348 1.00 52.59 0.105 C +ATOM 694 CD GLN A 300 6.586 48.460 7.448 1.00 57.17 0.215 C +ATOM 695 OE1 GLN A 300 6.144 49.575 7.131 1.00 57.56 -0.274 OA +ATOM 696 NE2 GLN A 300 6.033 47.323 7.028 1.00 57.72 -0.370 N +ATOM 697 H GLN A 300 8.273 50.813 11.376 1.00 43.21 0.163 HD +ATOM 698 1HE2 GLN A 300 6.367 46.568 7.268 1.00 57.72 0.159 HD +ATOM 699 2HE2 GLN A 300 5.342 47.344 6.516 1.00 57.72 0.159 HD +ATOM 700 N LEU A 301 11.039 48.235 9.692 1.00 41.59 -0.346 N +ATOM 701 CA LEU A 301 12.256 48.137 8.892 1.00 41.46 0.177 C +ATOM 702 C LEU A 301 11.829 47.953 7.432 1.00 42.91 0.241 C +ATOM 703 O LEU A 301 10.920 47.168 7.150 1.00 42.98 -0.271 OA +ATOM 704 CB LEU A 301 13.065 46.916 9.319 1.00 40.66 0.038 C +ATOM 705 CG LEU A 301 14.291 46.592 8.462 1.00 40.96 -0.020 C +ATOM 706 CD1 LEU A 301 15.440 47.542 8.809 1.00 37.90 0.009 C +ATOM 707 CD2 LEU A 301 14.711 45.167 8.714 1.00 41.23 0.009 C +ATOM 708 H LEU A 301 10.891 47.548 10.187 1.00 41.59 0.163 HD +ATOM 709 N LEU A 302 12.474 48.670 6.513 1.00 43.44 -0.346 N +ATOM 710 CA LEU A 302 12.145 48.560 5.100 1.00 44.73 0.177 C +ATOM 711 C LEU A 302 13.242 47.835 4.321 1.00 46.78 0.240 C +ATOM 712 O LEU A 302 12.950 47.066 3.406 1.00 48.59 -0.271 OA +ATOM 713 CB LEU A 302 11.908 49.944 4.495 1.00 46.05 0.038 C +ATOM 714 CG LEU A 302 10.705 50.740 5.014 1.00 48.46 -0.020 C +ATOM 715 CD1 LEU A 302 10.650 52.084 4.304 1.00 47.22 0.009 C +ATOM 716 CD2 LEU A 302 9.412 49.955 4.784 1.00 47.61 0.009 C +ATOM 717 H LEU A 302 13.106 49.226 6.691 1.00 43.44 0.163 HD +ATOM 718 N GLY A 303 14.500 48.063 4.691 1.00 47.94 -0.351 N +ATOM 719 CA GLY A 303 15.597 47.408 4.002 1.00 48.26 0.225 C +ATOM 720 C GLY A 303 16.950 47.785 4.568 1.00 50.35 0.236 C +ATOM 721 O GLY A 303 17.052 48.700 5.380 1.00 50.03 -0.272 OA +ATOM 722 H GLY A 303 14.734 48.588 5.331 1.00 47.94 0.163 HD +ATOM 723 N VAL A 304 17.988 47.069 4.151 1.00 50.80 -0.346 N +ATOM 724 CA VAL A 304 19.344 47.342 4.607 1.00 53.93 0.180 C +ATOM 725 C VAL A 304 20.325 47.425 3.439 1.00 56.63 0.241 C +ATOM 726 O VAL A 304 19.997 47.094 2.300 1.00 57.53 -0.271 OA +ATOM 727 CB VAL A 304 19.863 46.239 5.556 1.00 52.27 0.009 C +ATOM 728 CG1 VAL A 304 19.020 46.174 6.812 1.00 51.24 0.012 C +ATOM 729 CG2 VAL A 304 19.852 44.907 4.834 1.00 52.19 0.012 C +ATOM 730 H VAL A 304 17.926 46.414 3.598 1.00 50.80 0.163 HD +ATOM 731 N CYS A 305 21.532 47.887 3.740 1.00 59.76 -0.345 N +ATOM 732 CA CYS A 305 22.607 47.985 2.763 1.00 61.84 0.185 C +ATOM 733 C CYS A 305 23.859 47.630 3.532 1.00 64.06 0.241 C +ATOM 734 O CYS A 305 24.688 48.489 3.823 1.00 65.36 -0.271 OA +ATOM 735 CB CYS A 305 22.719 49.399 2.198 1.00 62.20 0.105 C +ATOM 736 SG CYS A 305 21.428 49.798 1.004 1.00 64.17 -0.180 SA +ATOM 737 H CYS A 305 21.752 48.156 4.527 1.00 59.76 0.163 HD +ATOM 738 HG CYS A 305 21.289 48.881 0.243 1.00 64.17 0.101 HD +ATOM 739 N THR A 306 23.962 46.351 3.879 1.00 66.99 -0.345 N +ATOM 740 CA THR A 306 25.085 45.830 4.639 1.00 69.85 0.188 C +ATOM 741 C THR A 306 26.114 45.073 3.783 1.00 72.15 0.242 C +ATOM 742 O THR A 306 26.743 44.120 4.259 1.00 72.28 -0.271 OA +ATOM 743 CB THR A 306 24.563 44.931 5.754 1.00 69.22 0.024 C +ATOM 744 H THR A 306 23.374 45.757 3.676 1.00 66.99 0.163 HD +ATOM 745 N ARG A 307 26.294 45.500 2.533 1.00 73.95 -0.345 N +ATOM 746 CA ARG A 307 27.262 44.861 1.635 1.00 76.50 0.188 C +ATOM 747 C ARG A 307 28.431 45.810 1.349 1.00 78.42 0.242 C +ATOM 748 O ARG A 307 29.445 45.779 2.046 1.00 79.36 -0.271 OA +ATOM 749 CB ARG A 307 26.584 44.449 0.330 1.00 75.99 0.024 C +ATOM 750 H ARG A 307 25.866 46.159 2.184 1.00 73.95 0.163 HD +ATOM 751 N GLU A 308 28.284 46.652 0.327 1.00 80.21 -0.345 N +ATOM 752 CA GLU A 308 29.318 47.620 -0.040 1.00 81.72 0.188 C +ATOM 753 C GLU A 308 29.573 48.582 1.131 1.00 83.75 0.244 C +ATOM 754 O GLU A 308 28.927 48.475 2.174 1.00 84.22 -0.271 OA +ATOM 755 CB GLU A 308 28.883 48.393 -1.280 1.00 81.28 0.024 C +ATOM 756 H GLU A 308 27.584 46.678 -0.172 1.00 80.21 0.163 HD +ATOM 757 N PRO A 309 30.517 49.534 0.972 1.00 84.89 -0.337 N +ATOM 758 CA PRO A 309 30.864 50.515 2.015 1.00 84.85 0.179 C +ATOM 759 C PRO A 309 29.727 51.300 2.700 1.00 84.59 0.243 C +ATOM 760 O PRO A 309 29.034 50.723 3.530 1.00 86.37 -0.271 OA +ATOM 761 CB PRO A 309 31.905 51.389 1.318 1.00 85.14 0.037 C +ATOM 762 CG PRO A 309 32.629 50.402 0.476 1.00 85.17 0.022 C +ATOM 763 CD PRO A 309 31.488 49.606 -0.136 1.00 85.61 0.127 C +ATOM 764 N PRO A 310 29.507 52.603 2.376 1.00 83.25 -0.337 N +ATOM 765 CA PRO A 310 28.416 53.316 3.071 1.00 80.78 0.179 C +ATOM 766 C PRO A 310 27.192 52.480 3.474 1.00 78.46 0.241 C +ATOM 767 O PRO A 310 26.223 52.375 2.721 1.00 78.57 -0.271 OA +ATOM 768 CB PRO A 310 28.054 54.422 2.080 1.00 81.01 0.037 C +ATOM 769 CG PRO A 310 29.373 54.777 1.519 1.00 82.44 0.022 C +ATOM 770 CD PRO A 310 29.991 53.416 1.242 1.00 82.85 0.127 C +ATOM 771 N PHE A 311 27.241 51.897 4.672 1.00 75.31 -0.346 N +ATOM 772 CA PHE A 311 26.143 51.072 5.181 1.00 72.06 0.180 C +ATOM 773 C PHE A 311 24.875 51.881 5.456 1.00 68.75 0.241 C +ATOM 774 O PHE A 311 24.931 53.026 5.905 1.00 68.52 -0.271 OA +ATOM 775 CB PHE A 311 26.556 50.365 6.478 1.00 72.58 0.073 C +ATOM 776 CG PHE A 311 27.584 49.276 6.298 1.00 73.78 -0.056 A +ATOM 777 CD1 PHE A 311 28.168 48.672 7.410 1.00 73.70 0.007 A +ATOM 778 CD2 PHE A 311 27.969 48.847 5.032 1.00 74.03 0.007 A +ATOM 779 CE1 PHE A 311 29.118 47.663 7.264 1.00 73.73 0.001 A +ATOM 780 CE2 PHE A 311 28.923 47.836 4.877 1.00 73.88 0.001 A +ATOM 781 CZ PHE A 311 29.496 47.246 5.993 1.00 73.20 0.000 A +ATOM 782 H PHE A 311 27.908 51.968 5.210 1.00 75.31 0.163 HD +ATOM 783 N TYR A 312 23.729 51.266 5.188 1.00 65.31 -0.346 N +ATOM 784 CA TYR A 312 22.431 51.893 5.411 1.00 60.52 0.180 C +ATOM 785 C TYR A 312 21.518 50.957 6.184 1.00 58.65 0.241 C +ATOM 786 O TYR A 312 21.767 49.765 6.276 1.00 60.02 -0.271 OA +ATOM 787 CB TYR A 312 21.720 52.175 4.093 1.00 58.28 0.073 C +ATOM 788 CG TYR A 312 22.233 53.311 3.247 1.00 58.01 -0.056 A +ATOM 789 CD1 TYR A 312 21.658 53.559 2.000 1.00 58.17 0.010 A +ATOM 790 CD2 TYR A 312 23.274 54.134 3.670 1.00 57.28 0.010 A +ATOM 791 CE1 TYR A 312 22.103 54.590 1.189 1.00 59.38 0.037 A +ATOM 792 CE2 TYR A 312 23.734 55.180 2.859 1.00 58.49 0.037 A +ATOM 793 CZ TYR A 312 23.140 55.396 1.620 1.00 58.78 0.065 A +ATOM 794 OH TYR A 312 23.572 56.403 0.796 1.00 60.20 -0.361 OA +ATOM 795 H TYR A 312 23.682 50.468 4.870 1.00 65.31 0.163 HD +ATOM 796 HH TYR A 312 24.200 56.819 1.167 1.00 60.20 0.217 HD +ATOM 797 N ILE A 313 20.459 51.526 6.741 1.00 56.26 -0.346 N +ATOM 798 CA ILE A 313 19.405 50.788 7.428 1.00 53.19 0.180 C +ATOM 799 C ILE A 313 18.204 51.683 7.188 1.00 51.32 0.241 C +ATOM 800 O ILE A 313 18.102 52.759 7.773 1.00 49.65 -0.271 OA +ATOM 801 CB ILE A 313 19.611 50.631 8.945 1.00 51.98 0.013 C +ATOM 802 CG1 ILE A 313 20.682 49.590 9.227 1.00 50.14 0.002 C +ATOM 803 CG2 ILE A 313 18.310 50.161 9.590 1.00 51.16 0.012 C +ATOM 804 CD1 ILE A 313 20.824 49.278 10.687 1.00 49.31 0.005 C +ATOM 805 H ILE A 313 20.328 52.376 6.731 1.00 56.26 0.163 HD +ATOM 806 N ILE A 314 17.322 51.249 6.297 1.00 49.29 -0.346 N +ATOM 807 CA ILE A 314 16.155 52.030 5.960 1.00 48.49 0.180 C +ATOM 808 C ILE A 314 14.938 51.628 6.768 1.00 47.48 0.241 C +ATOM 809 O ILE A 314 14.600 50.453 6.906 1.00 45.13 -0.271 OA +ATOM 810 CB ILE A 314 15.805 51.934 4.442 1.00 51.04 0.013 C +ATOM 811 CG1 ILE A 314 17.028 52.281 3.576 1.00 51.03 0.002 C +ATOM 812 CG2 ILE A 314 14.693 52.925 4.104 1.00 50.11 0.012 C +ATOM 813 CD1 ILE A 314 18.103 51.227 3.560 1.00 49.15 0.005 C +ATOM 814 H ILE A 314 17.386 50.501 5.878 1.00 49.29 0.163 HD +ATOM 815 N THR A 315 14.274 52.647 7.285 1.00 46.74 -0.344 N +ATOM 816 C THR A 315 12.000 53.422 7.512 1.00 45.30 0.243 C +ATOM 817 O THR A 315 12.301 54.307 6.706 1.00 44.93 -0.271 OA +ATOM 818 H THR A 315 14.513 53.465 7.172 1.00 46.74 0.163 HD +ATOM 819 N GLU A 316 10.744 53.192 7.886 1.00 45.11 -0.346 N +ATOM 820 CA GLU A 316 9.663 54.062 7.440 1.00 45.20 0.177 C +ATOM 821 C GLU A 316 9.911 55.413 8.120 1.00 45.88 0.241 C +ATOM 822 O GLU A 316 10.618 55.497 9.121 1.00 43.22 -0.271 OA +ATOM 823 CB GLU A 316 8.312 53.522 7.894 1.00 45.16 0.045 C +ATOM 824 CG GLU A 316 8.255 53.247 9.393 1.00 48.40 0.116 C +ATOM 825 CD GLU A 316 6.877 52.841 9.870 1.00 48.81 0.172 C +ATOM 826 OE1 GLU A 316 6.795 52.006 10.791 1.00 50.78 -0.648 OA +ATOM 827 OE2 GLU A 316 5.878 53.356 9.333 1.00 50.90 -0.648 OA +ATOM 828 H GLU A 316 10.499 52.542 8.394 1.00 45.11 0.163 HD +ATOM 829 N PHE A 317 9.341 56.472 7.571 1.00 46.82 -0.346 N +ATOM 830 CA PHE A 317 9.492 57.806 8.131 1.00 47.70 0.180 C +ATOM 831 C PHE A 317 8.172 58.118 8.829 1.00 48.32 0.241 C +ATOM 832 O PHE A 317 7.110 57.895 8.263 1.00 49.68 -0.271 OA +ATOM 833 CB PHE A 317 9.748 58.811 7.007 1.00 47.26 0.073 C +ATOM 834 CG PHE A 317 9.903 60.214 7.482 1.00 49.15 -0.056 A +ATOM 835 CD1 PHE A 317 11.116 60.655 8.005 1.00 48.95 0.007 A +ATOM 836 CD2 PHE A 317 8.824 61.094 7.453 1.00 48.44 0.007 A +ATOM 837 CE1 PHE A 317 11.251 61.951 8.493 1.00 48.48 0.001 A +ATOM 838 CE2 PHE A 317 8.948 62.390 7.939 1.00 46.76 0.001 A +ATOM 839 CZ PHE A 317 10.166 62.819 8.462 1.00 48.42 0.000 A +ATOM 840 H PHE A 317 8.855 56.440 6.862 1.00 46.82 0.163 HD +ATOM 841 N MET A 318 8.234 58.603 10.064 1.00 49.82 -0.346 N +ATOM 842 CA MET A 318 7.022 58.918 10.820 1.00 48.63 0.177 C +ATOM 843 C MET A 318 6.807 60.414 10.768 1.00 47.59 0.241 C +ATOM 844 O MET A 318 7.544 61.188 11.368 1.00 49.72 -0.271 OA +ATOM 845 CB MET A 318 7.163 58.438 12.263 1.00 50.30 0.045 C +ATOM 846 CG MET A 318 7.320 56.915 12.399 1.00 54.18 0.076 C +ATOM 847 SD MET A 318 5.752 56.006 12.479 1.00 55.05 -0.173 SA +ATOM 848 CE MET A 318 5.194 56.201 10.843 1.00 59.94 0.089 C +ATOM 849 H MET A 318 8.968 58.758 10.485 1.00 49.82 0.163 HD +ATOM 850 N THR A 319 5.772 60.812 10.049 1.00 46.54 -0.344 N +ATOM 851 CA THR A 319 5.447 62.212 9.837 1.00 45.69 0.205 C +ATOM 852 C THR A 319 5.686 63.200 10.970 1.00 44.15 0.243 C +ATOM 853 O THR A 319 6.252 64.259 10.739 1.00 46.00 -0.271 OA +ATOM 854 CB THR A 319 3.979 62.366 9.380 1.00 48.23 0.146 C +ATOM 855 OG1 THR A 319 3.732 61.515 8.250 1.00 50.43 -0.393 OA +ATOM 856 CG2 THR A 319 3.704 63.799 8.971 1.00 48.30 0.042 C +ATOM 857 H THR A 319 5.229 60.268 9.663 1.00 46.54 0.163 HD +ATOM 858 HG1 THR A 319 2.933 61.600 8.005 1.00 50.43 0.210 HD +ATOM 859 N TYR A 320 5.275 62.876 12.191 1.00 43.52 -0.346 N +ATOM 860 CA TYR A 320 5.429 63.833 13.286 1.00 42.48 0.180 C +ATOM 861 C TYR A 320 6.625 63.762 14.249 1.00 42.15 0.241 C +ATOM 862 O TYR A 320 6.601 64.405 15.296 1.00 42.03 -0.271 OA +ATOM 863 CB TYR A 320 4.132 63.883 14.101 1.00 43.64 0.073 C +ATOM 864 CG TYR A 320 2.947 64.374 13.306 1.00 44.78 -0.056 A +ATOM 865 CD1 TYR A 320 1.908 63.515 12.959 1.00 45.89 0.010 A +ATOM 866 CD2 TYR A 320 2.888 65.692 12.859 1.00 46.27 0.010 A +ATOM 867 CE1 TYR A 320 0.844 63.955 12.185 1.00 47.47 0.037 A +ATOM 868 CE2 TYR A 320 1.826 66.139 12.085 1.00 48.27 0.037 A +ATOM 869 CZ TYR A 320 0.811 65.265 11.751 1.00 48.03 0.065 A +ATOM 870 OH TYR A 320 -0.235 65.703 10.979 1.00 50.77 -0.361 OA +ATOM 871 H TYR A 320 4.913 62.126 12.406 1.00 43.52 0.163 HD +ATOM 872 HH TYR A 320 -0.486 65.084 10.470 1.00 50.77 0.217 HD +ATOM 873 N GLY A 321 7.663 62.996 13.919 1.00 39.88 -0.351 N +ATOM 874 CA GLY A 321 8.829 62.959 14.792 1.00 36.79 0.225 C +ATOM 875 C GLY A 321 8.716 62.205 16.102 1.00 33.97 0.236 C +ATOM 876 O GLY A 321 7.755 61.475 16.329 1.00 34.33 -0.272 OA +ATOM 877 H GLY A 321 7.711 62.504 13.215 1.00 39.88 0.163 HD +ATOM 878 N ASN A 322 9.703 62.385 16.973 1.00 33.91 -0.346 N +ATOM 879 CA ASN A 322 9.702 61.684 18.242 1.00 34.00 0.184 C +ATOM 880 C ASN A 322 8.552 62.154 19.113 1.00 33.63 0.241 C +ATOM 881 O ASN A 322 8.098 63.290 18.991 1.00 33.58 -0.271 OA +ATOM 882 CB ASN A 322 11.048 61.844 18.984 1.00 35.20 0.121 C +ATOM 883 CG ASN A 322 11.268 63.238 19.537 1.00 36.09 0.151 C +ATOM 884 OD1 ASN A 322 10.911 63.432 20.797 1.00 38.61 -0.178 OA +ATOM 885 ND2 ASN A 322 11.756 64.128 18.842 1.00 36.06 -0.381 N +ATOM 886 H ASN A 322 10.376 62.905 16.847 1.00 33.91 0.163 HD +ATOM 887 1HD2 ASN A 322 11.976 63.965 18.027 1.00 36.06 0.158 HD +ATOM 888 2HD2 ASN A 322 11.877 64.913 19.171 1.00 36.06 0.158 HD +ATOM 889 N LEU A 323 8.094 61.262 19.986 1.00 32.57 -0.346 N +ATOM 890 CA LEU A 323 6.982 61.523 20.885 1.00 32.30 0.177 C +ATOM 891 C LEU A 323 7.230 62.589 21.963 1.00 33.60 0.241 C +ATOM 892 O LEU A 323 6.299 63.286 22.373 1.00 33.72 -0.271 OA +ATOM 893 CB LEU A 323 6.570 60.212 21.536 1.00 30.94 0.038 C +ATOM 894 CG LEU A 323 5.483 60.344 22.585 1.00 30.48 -0.020 C +ATOM 895 CD1 LEU A 323 4.150 60.715 21.910 1.00 27.79 0.009 C +ATOM 896 CD2 LEU A 323 5.388 59.036 23.348 1.00 24.84 0.009 C +ATOM 897 H LEU A 323 8.429 60.475 20.072 1.00 32.57 0.163 HD +ATOM 898 N LEU A 324 8.469 62.716 22.433 1.00 33.60 -0.346 N +ATOM 899 CA LEU A 324 8.762 63.718 23.455 1.00 33.37 0.177 C +ATOM 900 C LEU A 324 8.477 65.138 22.942 1.00 33.08 0.241 C +ATOM 901 O LEU A 324 7.734 65.882 23.555 1.00 32.10 -0.271 OA +ATOM 902 CB LEU A 324 10.225 63.620 23.907 1.00 31.27 0.038 C +ATOM 903 CG LEU A 324 10.544 64.578 25.058 1.00 32.36 -0.020 C +ATOM 904 CD1 LEU A 324 9.647 64.255 26.238 1.00 29.83 0.009 C +ATOM 905 CD2 LEU A 324 12.022 64.483 25.447 1.00 31.74 0.009 C +ATOM 906 H LEU A 324 9.141 62.243 22.180 1.00 33.60 0.163 HD +ATOM 907 N ASP A 325 9.093 65.520 21.831 1.00 34.29 -0.346 N +ATOM 908 CA ASP A 325 8.860 66.841 21.282 1.00 36.72 0.186 C +ATOM 909 C ASP A 325 7.392 66.981 20.864 1.00 38.00 0.241 C +ATOM 910 O ASP A 325 6.772 68.018 21.097 1.00 38.78 -0.271 OA +ATOM 911 CB ASP A 325 9.782 67.105 20.084 1.00 39.84 0.147 C +ATOM 912 CG ASP A 325 11.254 67.188 20.486 1.00 43.85 0.175 C +ATOM 913 OD1 ASP A 325 11.546 67.692 21.594 1.00 47.49 -0.648 OA +ATOM 914 OD2 ASP A 325 12.126 66.768 19.700 1.00 45.39 -0.648 OA +ATOM 915 H ASP A 325 9.644 65.033 21.385 1.00 34.29 0.163 HD +ATOM 916 N TYR A 326 6.833 65.928 20.274 1.00 36.47 -0.346 N +ATOM 917 CA TYR A 326 5.453 65.961 19.854 1.00 37.67 0.180 C +ATOM 918 C TYR A 326 4.539 66.385 21.009 1.00 38.33 0.241 C +ATOM 919 O TYR A 326 3.701 67.260 20.853 1.00 38.01 -0.271 OA +ATOM 920 CB TYR A 326 5.010 64.592 19.339 1.00 39.44 0.073 C +ATOM 921 CG TYR A 326 3.558 64.572 18.898 1.00 41.71 -0.056 A +ATOM 922 CD1 TYR A 326 3.157 65.168 17.696 1.00 41.51 0.010 A +ATOM 923 CD2 TYR A 326 2.580 64.009 19.706 1.00 42.65 0.010 A +ATOM 924 CE1 TYR A 326 1.809 65.205 17.323 1.00 42.93 0.037 A +ATOM 925 CE2 TYR A 326 1.235 64.041 19.343 1.00 43.15 0.037 A +ATOM 926 CZ TYR A 326 0.858 64.637 18.156 1.00 43.57 0.065 A +ATOM 927 OH TYR A 326 -0.475 64.664 17.824 1.00 45.51 -0.361 OA +ATOM 928 H TYR A 326 7.242 65.189 20.111 1.00 36.47 0.163 HD +ATOM 929 HH TYR A 326 -0.556 64.660 16.988 1.00 45.51 0.217 HD +ATOM 930 N LEU A 327 4.704 65.744 22.160 1.00 38.18 -0.346 N +ATOM 931 CA LEU A 327 3.909 66.044 23.336 1.00 35.41 0.177 C +ATOM 932 C LEU A 327 4.109 67.475 23.800 1.00 36.69 0.241 C +ATOM 933 O LEU A 327 3.172 68.125 24.249 1.00 36.98 -0.271 OA +ATOM 934 CB LEU A 327 4.275 65.100 24.478 1.00 32.68 0.038 C +ATOM 935 CG LEU A 327 3.775 63.664 24.363 1.00 33.26 -0.020 C +ATOM 936 CD1 LEU A 327 4.461 62.798 25.414 1.00 34.30 0.009 C +ATOM 937 CD2 LEU A 327 2.252 63.637 24.535 1.00 30.97 0.009 C +ATOM 938 H LEU A 327 5.284 65.120 22.278 1.00 38.18 0.163 HD +ATOM 939 N ARG A 328 5.332 67.970 23.683 1.00 36.27 -0.346 N +ATOM 940 CA ARG A 328 5.633 69.322 24.125 1.00 36.59 0.176 C +ATOM 941 C ARG A 328 5.129 70.400 23.187 1.00 36.59 0.241 C +ATOM 942 O ARG A 328 4.878 71.525 23.610 1.00 38.44 -0.271 OA +ATOM 943 CB ARG A 328 7.149 69.498 24.306 1.00 35.39 0.036 C +ATOM 944 CG ARG A 328 7.754 68.638 25.424 1.00 37.06 0.023 C +ATOM 945 CD ARG A 328 9.276 68.791 25.496 1.00 34.81 0.138 C +ATOM 946 NE ARG A 328 9.803 68.147 26.692 1.00 38.53 -0.227 N +ATOM 947 CZ ARG A 328 11.100 68.015 26.988 1.00 37.78 0.665 C +ATOM 948 NH1 ARG A 328 12.035 68.481 26.177 1.00 30.95 -0.235 N +ATOM 949 NH2 ARG A 328 11.460 67.412 28.113 1.00 35.64 -0.235 N +ATOM 950 H ARG A 328 6.000 67.541 23.352 1.00 36.27 0.163 HD +ATOM 951 HE ARG A 328 9.235 67.826 27.252 1.00 38.53 0.177 HD +ATOM 952 HH11 ARG A 328 11.812 68.876 25.446 1.00 30.95 0.174 HD +ATOM 953 HH12 ARG A 328 12.866 68.389 26.380 1.00 30.95 0.174 HD +ATOM 954 HH21 ARG A 328 10.860 67.108 28.649 1.00 35.64 0.174 HD +ATOM 955 HH22 ARG A 328 12.293 67.325 28.307 1.00 35.64 0.174 HD +ATOM 956 N GLU A 329 4.959 70.060 21.920 1.00 36.01 -0.346 N +ATOM 957 CA GLU A 329 4.546 71.049 20.930 1.00 37.41 0.177 C +ATOM 958 C GLU A 329 3.140 70.874 20.374 1.00 37.53 0.241 C +ATOM 959 O GLU A 329 2.721 71.615 19.480 1.00 37.45 -0.271 OA +ATOM 960 CB GLU A 329 5.545 71.022 19.771 1.00 39.17 0.045 C +ATOM 961 CG GLU A 329 6.991 71.338 20.181 1.00 42.45 0.116 C +ATOM 962 CD GLU A 329 8.012 70.838 19.171 1.00 46.68 0.172 C +ATOM 963 OE1 GLU A 329 7.658 70.672 17.984 1.00 51.01 -0.648 OA +ATOM 964 OE2 GLU A 329 9.181 70.617 19.556 1.00 49.36 -0.648 OA +ATOM 965 H GLU A 329 5.076 69.266 21.610 1.00 36.01 0.163 HD +ATOM 966 N CYS A 330 2.398 69.916 20.906 1.00 35.53 -0.345 N +ATOM 967 CA CYS A 330 1.067 69.657 20.383 1.00 37.57 0.185 C +ATOM 968 C CYS A 330 -0.049 70.596 20.858 1.00 38.66 0.241 C +ATOM 969 O CYS A 330 0.096 71.361 21.821 1.00 38.11 -0.271 OA +ATOM 970 CB CYS A 330 0.659 68.228 20.715 1.00 36.60 0.105 C +ATOM 971 SG CYS A 330 0.233 67.994 22.449 1.00 40.89 -0.180 SA +ATOM 972 H CYS A 330 2.640 69.412 21.559 1.00 35.53 0.163 HD +ATOM 973 HG CYS A 330 1.232 68.011 23.113 1.00 40.89 0.101 HD +ATOM 974 N ASN A 331 -1.164 70.518 20.144 1.00 38.83 -0.346 N +ATOM 975 CA ASN A 331 -2.365 71.274 20.450 1.00 38.95 0.184 C +ATOM 976 C ASN A 331 -3.002 70.361 21.485 1.00 37.25 0.241 C +ATOM 977 O ASN A 331 -3.434 69.266 21.150 1.00 37.83 -0.271 OA +ATOM 978 CB ASN A 331 -3.215 71.382 19.167 1.00 38.86 0.121 C +ATOM 979 CG ASN A 331 -4.664 71.810 19.419 1.00 38.55 0.151 C +ATOM 980 OD1 ASN A 331 -5.095 71.820 20.674 1.00 40.96 -0.178 OA +ATOM 981 ND2 ASN A 331 -5.384 72.118 18.470 1.00 33.73 -0.381 N +ATOM 982 H ASN A 331 -1.243 70.012 19.453 1.00 38.83 0.163 HD +ATOM 983 1HD2 ASN A 331 -5.071 72.100 17.669 1.00 33.73 0.158 HD +ATOM 984 2HD2 ASN A 331 -6.200 72.351 18.607 1.00 33.73 0.158 HD +ATOM 985 N ARG A 332 -3.043 70.794 22.739 1.00 37.72 -0.346 N +ATOM 986 CA ARG A 332 -3.610 69.959 23.794 1.00 40.78 0.176 C +ATOM 987 C ARG A 332 -5.115 69.720 23.740 1.00 42.35 0.241 C +ATOM 988 O ARG A 332 -5.636 68.869 24.471 1.00 43.70 -0.271 OA +ATOM 989 CB ARG A 332 -3.252 70.521 25.171 1.00 39.93 0.036 C +ATOM 990 CG ARG A 332 -1.781 70.639 25.389 1.00 39.42 0.023 C +ATOM 991 CD ARG A 332 -1.472 70.777 26.858 1.00 40.21 0.138 C +ATOM 992 NE ARG A 332 -0.051 70.992 27.057 1.00 37.68 -0.227 N +ATOM 993 CZ ARG A 332 0.533 71.065 28.242 1.00 41.10 0.665 C +ATOM 994 NH1 ARG A 332 -0.189 70.941 29.345 1.00 41.67 -0.235 N +ATOM 995 NH2 ARG A 332 1.845 71.254 28.318 1.00 42.07 -0.235 N +ATOM 996 H ARG A 332 -2.751 71.560 23.000 1.00 37.72 0.163 HD +ATOM 997 HE ARG A 332 0.444 71.078 26.359 1.00 37.68 0.177 HD +ATOM 998 HH11 ARG A 332 -1.038 70.813 29.291 1.00 41.67 0.174 HD +ATOM 999 HH12 ARG A 332 0.191 70.988 30.115 1.00 41.67 0.174 HD +ATOM 1000 HH21 ARG A 332 2.311 71.328 27.599 1.00 42.07 0.174 HD +ATOM 1001 HH22 ARG A 332 2.229 71.302 29.086 1.00 42.07 0.174 HD +ATOM 1002 N GLN A 333 -5.817 70.480 22.910 1.00 44.10 -0.346 N +ATOM 1003 CA GLN A 333 -7.258 70.294 22.768 1.00 47.07 0.177 C +ATOM 1004 C GLN A 333 -7.467 69.106 21.840 1.00 47.20 0.241 C +ATOM 1005 O GLN A 333 -8.461 68.393 21.950 1.00 50.08 -0.271 OA +ATOM 1006 CB GLN A 333 -7.909 71.548 22.185 1.00 45.85 0.044 C +ATOM 1007 CG GLN A 333 -7.920 72.708 23.152 1.00 46.30 0.105 C +ATOM 1008 CD GLN A 333 -8.808 72.439 24.355 1.00 46.63 0.215 C +ATOM 1009 OE1 GLN A 333 -9.993 72.147 24.199 1.00 48.55 -0.274 OA +ATOM 1010 NE2 GLN A 333 -8.243 72.535 25.557 1.00 40.82 -0.370 N +ATOM 1011 H GLN A 333 -5.483 71.105 22.422 1.00 44.10 0.163 HD +ATOM 1012 1HE2 GLN A 333 -7.411 72.742 25.626 1.00 40.82 0.159 HD +ATOM 1013 2HE2 GLN A 333 -8.710 72.390 26.264 1.00 40.82 0.159 HD +ATOM 1014 N GLU A 334 -6.511 68.899 20.940 1.00 47.17 -0.346 N +ATOM 1015 CA GLU A 334 -6.543 67.790 19.995 1.00 46.57 0.177 C +ATOM 1016 C GLU A 334 -5.974 66.555 20.696 1.00 47.27 0.241 C +ATOM 1017 O GLU A 334 -6.605 65.494 20.720 1.00 46.26 -0.271 OA +ATOM 1018 CB GLU A 334 -5.692 68.124 18.779 1.00 48.53 0.045 C +ATOM 1019 CG GLU A 334 -5.659 67.056 17.710 1.00 52.64 0.116 C +ATOM 1020 CD GLU A 334 -4.497 67.261 16.749 1.00 57.20 0.172 C +ATOM 1021 OE1 GLU A 334 -4.291 68.416 16.295 1.00 59.19 -0.648 OA +ATOM 1022 OE2 GLU A 334 -3.792 66.267 16.452 1.00 55.75 -0.648 OA +ATOM 1023 H GLU A 334 -5.819 69.404 20.861 1.00 47.17 0.163 HD +ATOM 1024 N VAL A 335 -4.782 66.696 21.273 1.00 45.90 -0.346 N +ATOM 1025 CA VAL A 335 -4.149 65.588 21.986 1.00 43.72 0.180 C +ATOM 1026 C VAL A 335 -4.699 65.595 23.404 1.00 44.12 0.241 C +ATOM 1027 O VAL A 335 -4.002 65.886 24.370 1.00 46.31 -0.271 OA +ATOM 1028 CB VAL A 335 -2.600 65.729 22.018 1.00 42.19 0.009 C +ATOM 1029 CG1 VAL A 335 -1.984 64.473 22.598 1.00 37.13 0.012 C +ATOM 1030 CG2 VAL A 335 -2.059 65.977 20.614 1.00 38.23 0.012 C +ATOM 1031 H VAL A 335 -4.324 67.424 21.263 1.00 45.90 0.163 HD +ATOM 1032 N SER A 336 -5.974 65.270 23.517 1.00 45.81 -0.344 N +ATOM 1033 CA SER A 336 -6.665 65.259 24.798 1.00 45.15 0.200 C +ATOM 1034 C SER A 336 -6.419 63.996 25.603 1.00 45.22 0.243 C +ATOM 1035 O SER A 336 -5.672 63.109 25.195 1.00 47.09 -0.271 OA +ATOM 1036 CB SER A 336 -8.163 65.409 24.564 1.00 46.42 0.199 C +ATOM 1037 OG SER A 336 -8.618 64.392 23.681 1.00 50.40 -0.398 OA +ATOM 1038 H SER A 336 -6.469 65.048 22.850 1.00 45.81 0.163 HD +ATOM 1039 HG SER A 336 -9.444 64.478 23.556 1.00 50.40 0.209 HD +ATOM 1040 N ALA A 337 -7.081 63.920 26.750 1.00 43.19 -0.346 N +ATOM 1041 CA ALA A 337 -6.963 62.780 27.652 1.00 42.34 0.172 C +ATOM 1042 C ALA A 337 -7.133 61.420 26.980 1.00 41.27 0.240 C +ATOM 1043 O ALA A 337 -6.395 60.489 27.292 1.00 43.01 -0.271 OA +ATOM 1044 CB ALA A 337 -7.980 62.919 28.793 1.00 41.53 0.042 C +ATOM 1045 H ALA A 337 -7.616 64.533 27.030 1.00 43.19 0.163 HD +ATOM 1046 N VAL A 338 -8.105 61.301 26.078 1.00 39.97 -0.346 N +ATOM 1047 CA VAL A 338 -8.366 60.036 25.397 1.00 38.82 0.180 C +ATOM 1048 C VAL A 338 -7.258 59.696 24.410 1.00 37.66 0.241 C +ATOM 1049 O VAL A 338 -6.969 58.540 24.185 1.00 39.92 -0.271 OA +ATOM 1050 CB VAL A 338 -9.755 60.033 24.664 1.00 38.49 0.009 C +ATOM 1051 CG1 VAL A 338 -9.783 61.078 23.550 1.00 38.16 0.012 C +ATOM 1052 CG2 VAL A 338 -10.049 58.631 24.103 1.00 37.92 0.012 C +ATOM 1053 H VAL A 338 -8.626 61.944 25.846 1.00 39.97 0.163 HD +ATOM 1054 N VAL A 339 -6.634 60.708 23.830 1.00 37.88 -0.346 N +ATOM 1055 CA VAL A 339 -5.544 60.476 22.904 1.00 37.59 0.180 C +ATOM 1056 C VAL A 339 -4.294 60.019 23.667 1.00 39.13 0.241 C +ATOM 1057 O VAL A 339 -3.543 59.197 23.169 1.00 38.50 -0.271 OA +ATOM 1058 CB VAL A 339 -5.217 61.743 22.106 1.00 37.69 0.009 C +ATOM 1059 CG1 VAL A 339 -3.970 61.519 21.246 1.00 35.99 0.012 C +ATOM 1060 CG2 VAL A 339 -6.409 62.118 21.242 1.00 39.42 0.012 C +ATOM 1061 H VAL A 339 -6.827 61.536 23.960 1.00 37.88 0.163 HD +ATOM 1062 N LEU A 340 -4.075 60.546 24.872 1.00 39.53 -0.346 N +ATOM 1063 CA LEU A 340 -2.906 60.145 25.661 1.00 41.49 0.177 C +ATOM 1064 C LEU A 340 -3.024 58.680 26.043 1.00 41.70 0.241 C +ATOM 1065 O LEU A 340 -2.054 57.927 26.015 1.00 44.76 -0.271 OA +ATOM 1066 CB LEU A 340 -2.808 60.972 26.937 1.00 40.85 0.038 C +ATOM 1067 CG LEU A 340 -2.579 62.464 26.769 1.00 39.95 -0.020 C +ATOM 1068 CD1 LEU A 340 -2.576 63.105 28.156 1.00 41.12 0.009 C +ATOM 1069 CD2 LEU A 340 -1.258 62.712 26.041 1.00 35.69 0.009 C +ATOM 1070 H LEU A 340 -4.583 61.129 25.248 1.00 39.53 0.163 HD +ATOM 1071 N LEU A 341 -4.231 58.286 26.414 1.00 41.13 -0.346 N +ATOM 1072 CA LEU A 341 -4.495 56.910 26.788 1.00 39.99 0.177 C +ATOM 1073 C LEU A 341 -4.298 56.002 25.562 1.00 38.25 0.241 C +ATOM 1074 O LEU A 341 -3.799 54.884 25.667 1.00 39.57 -0.271 OA +ATOM 1075 CB LEU A 341 -5.927 56.808 27.301 1.00 40.25 0.038 C +ATOM 1076 CG LEU A 341 -6.394 55.430 27.713 1.00 42.15 -0.020 C +ATOM 1077 CD1 LEU A 341 -5.776 55.066 29.061 1.00 42.42 0.009 C +ATOM 1078 CD2 LEU A 341 -7.913 55.445 27.790 1.00 45.61 0.009 C +ATOM 1079 H LEU A 341 -4.916 58.805 26.456 1.00 41.13 0.163 HD +ATOM 1080 N TYR A 342 -4.712 56.484 24.400 1.00 36.75 -0.346 N +ATOM 1081 CA TYR A 342 -4.554 55.713 23.177 1.00 36.90 0.180 C +ATOM 1082 C TYR A 342 -3.053 55.517 22.918 1.00 36.03 0.241 C +ATOM 1083 O TYR A 342 -2.619 54.428 22.564 1.00 36.04 -0.271 OA +ATOM 1084 CB TYR A 342 -5.215 56.443 21.997 1.00 35.28 0.073 C +ATOM 1085 CG TYR A 342 -5.036 55.779 20.638 1.00 33.44 -0.056 A +ATOM 1086 CD1 TYR A 342 -5.233 54.417 20.470 1.00 32.47 0.010 A +ATOM 1087 CD2 TYR A 342 -4.658 56.528 19.523 1.00 35.58 0.010 A +ATOM 1088 CE1 TYR A 342 -5.050 53.808 19.215 1.00 33.82 0.037 A +ATOM 1089 CE2 TYR A 342 -4.476 55.940 18.270 1.00 33.93 0.037 A +ATOM 1090 CZ TYR A 342 -4.666 54.575 18.123 1.00 35.64 0.065 A +ATOM 1091 OH TYR A 342 -4.436 53.982 16.889 1.00 36.88 -0.361 OA +ATOM 1092 H TYR A 342 -5.085 57.252 24.297 1.00 36.75 0.163 HD +ATOM 1093 HH TYR A 342 -4.214 54.570 16.332 1.00 36.88 0.217 HD +ATOM 1094 N MET A 343 -2.265 56.568 23.109 1.00 35.93 -0.346 N +ATOM 1095 CA MET A 343 -0.824 56.475 22.881 1.00 37.59 0.177 C +ATOM 1096 C MET A 343 -0.172 55.467 23.838 1.00 36.77 0.241 C +ATOM 1097 O MET A 343 0.688 54.702 23.432 1.00 33.95 -0.271 OA +ATOM 1098 CB MET A 343 -0.173 57.857 23.015 1.00 39.67 0.045 C +ATOM 1099 CG MET A 343 -0.579 58.819 21.911 1.00 41.27 0.076 C +ATOM 1100 SD MET A 343 0.254 60.426 22.024 1.00 48.93 -0.173 SA +ATOM 1101 CE MET A 343 0.023 60.764 23.649 1.00 39.76 0.089 C +ATOM 1102 H MET A 343 -2.540 57.340 23.369 1.00 35.93 0.163 HD +ATOM 1103 N ALA A 344 -0.605 55.446 25.095 1.00 38.27 -0.346 N +ATOM 1104 CA ALA A 344 -0.047 54.502 26.063 1.00 38.51 0.172 C +ATOM 1105 C ALA A 344 -0.471 53.069 25.763 1.00 40.06 0.240 C +ATOM 1106 O ALA A 344 0.278 52.130 26.047 1.00 40.79 -0.271 OA +ATOM 1107 CB ALA A 344 -0.467 54.883 27.469 1.00 37.23 0.042 C +ATOM 1108 H ALA A 344 -1.216 55.965 25.407 1.00 38.27 0.163 HD +ATOM 1109 N THR A 345 -1.668 52.890 25.206 1.00 40.28 -0.344 N +ATOM 1110 CA THR A 345 -2.135 51.548 24.881 1.00 41.53 0.205 C +ATOM 1111 C THR A 345 -1.290 50.972 23.744 1.00 40.72 0.243 C +ATOM 1112 O THR A 345 -0.906 49.801 23.786 1.00 41.08 -0.271 OA +ATOM 1113 CB THR A 345 -3.628 51.539 24.455 1.00 44.57 0.146 C +ATOM 1114 OG1 THR A 345 -4.447 51.944 25.559 1.00 49.40 -0.393 OA +ATOM 1115 CG2 THR A 345 -4.046 50.149 24.034 1.00 45.07 0.042 C +ATOM 1116 H THR A 345 -2.216 53.523 25.011 1.00 40.28 0.163 HD +ATOM 1117 HG1 THR A 345 -4.350 52.768 25.693 1.00 49.40 0.210 HD +ATOM 1118 N GLN A 346 -1.001 51.796 22.737 1.00 38.21 -0.346 N +ATOM 1119 CA GLN A 346 -0.189 51.371 21.597 1.00 38.43 0.177 C +ATOM 1120 C GLN A 346 1.211 50.942 22.027 1.00 38.09 0.241 C +ATOM 1121 O GLN A 346 1.725 49.925 21.572 1.00 37.81 -0.271 OA +ATOM 1122 CB GLN A 346 -0.075 52.504 20.575 1.00 38.03 0.044 C +ATOM 1123 CG GLN A 346 -1.395 52.857 19.897 1.00 37.52 0.105 C +ATOM 1124 CD GLN A 346 -1.248 54.037 18.968 1.00 39.29 0.215 C +ATOM 1125 OE1 GLN A 346 -0.645 53.926 17.904 1.00 37.62 -0.274 OA +ATOM 1126 NE2 GLN A 346 -1.779 55.191 19.380 1.00 38.11 -0.370 N +ATOM 1127 H GLN A 346 -1.268 52.612 22.695 1.00 38.21 0.163 HD +ATOM 1128 1HE2 GLN A 346 -2.194 55.229 20.132 1.00 38.11 0.159 HD +ATOM 1129 2HE2 GLN A 346 -1.706 55.896 18.893 1.00 38.11 0.159 HD +ATOM 1130 N ILE A 347 1.826 51.727 22.905 1.00 38.11 -0.346 N +ATOM 1131 CA ILE A 347 3.157 51.423 23.392 1.00 38.56 0.180 C +ATOM 1132 C ILE A 347 3.169 50.123 24.188 1.00 40.26 0.241 C +ATOM 1133 O ILE A 347 4.034 49.275 23.979 1.00 42.91 -0.271 OA +ATOM 1134 CB ILE A 347 3.701 52.566 24.275 1.00 37.54 0.013 C +ATOM 1135 CG1 ILE A 347 3.970 53.795 23.411 1.00 35.73 0.002 C +ATOM 1136 CG2 ILE A 347 4.975 52.124 24.973 1.00 34.46 0.012 C +ATOM 1137 CD1 ILE A 347 4.156 55.047 24.202 1.00 36.41 0.005 C +ATOM 1138 H ILE A 347 1.483 52.445 23.231 1.00 38.11 0.163 HD +ATOM 1139 N SER A 348 2.212 49.959 25.092 1.00 39.20 -0.344 N +ATOM 1140 CA SER A 348 2.155 48.742 25.885 1.00 41.06 0.200 C +ATOM 1141 C SER A 348 1.936 47.525 24.975 1.00 41.67 0.243 C +ATOM 1142 O SER A 348 2.343 46.412 25.307 1.00 40.40 -0.271 OA +ATOM 1143 CB SER A 348 1.028 48.824 26.922 1.00 42.16 0.199 C +ATOM 1144 OG SER A 348 -0.238 48.902 26.290 1.00 45.50 -0.398 OA +ATOM 1145 H SER A 348 1.594 50.533 25.260 1.00 39.20 0.163 HD +ATOM 1146 HG SER A 348 -0.141 49.169 25.499 1.00 45.50 0.209 HD +ATOM 1147 N SER A 349 1.295 47.739 23.829 1.00 40.95 -0.344 N +ATOM 1148 CA SER A 349 1.042 46.644 22.904 1.00 40.71 0.200 C +ATOM 1149 C SER A 349 2.368 46.183 22.307 1.00 40.55 0.243 C +ATOM 1150 O SER A 349 2.666 44.996 22.273 1.00 40.90 -0.271 OA +ATOM 1151 CB SER A 349 0.076 47.086 21.802 1.00 39.39 0.199 C +ATOM 1152 OG SER A 349 -0.187 46.014 20.925 1.00 43.03 -0.398 OA +ATOM 1153 H SER A 349 1.001 48.505 23.572 1.00 40.95 0.163 HD +ATOM 1154 HG SER A 349 -0.718 46.266 20.325 1.00 43.03 0.209 HD +ATOM 1155 N ALA A 350 3.163 47.137 21.846 1.00 40.37 -0.346 N +ATOM 1156 CA ALA A 350 4.473 46.832 21.281 1.00 40.24 0.172 C +ATOM 1157 C ALA A 350 5.338 46.113 22.317 1.00 40.76 0.240 C +ATOM 1158 O ALA A 350 6.044 45.164 21.995 1.00 42.55 -0.271 OA +ATOM 1159 CB ALA A 350 5.165 48.132 20.832 1.00 38.86 0.042 C +ATOM 1160 H ALA A 350 2.963 47.973 21.850 1.00 40.37 0.163 HD +ATOM 1161 N MET A 351 5.279 46.573 23.564 1.00 41.82 -0.346 N +ATOM 1162 CA MET A 351 6.063 45.975 24.636 1.00 42.52 0.177 C +ATOM 1163 C MET A 351 5.554 44.587 25.031 1.00 44.55 0.241 C +ATOM 1164 O MET A 351 6.338 43.742 25.450 1.00 46.04 -0.271 OA +ATOM 1165 CB MET A 351 6.081 46.900 25.862 1.00 40.97 0.045 C +ATOM 1166 CG MET A 351 6.732 48.255 25.604 1.00 39.49 0.076 C +ATOM 1167 SD MET A 351 8.351 48.094 24.793 1.00 40.02 -0.173 SA +ATOM 1168 CE MET A 351 9.247 47.130 26.050 1.00 39.45 0.089 C +ATOM 1169 H MET A 351 4.787 47.235 23.809 1.00 41.82 0.163 HD +ATOM 1170 N GLU A 352 4.248 44.348 24.924 1.00 45.93 -0.346 N +ATOM 1171 CA GLU A 352 3.711 43.024 25.248 1.00 46.20 0.177 C +ATOM 1172 C GLU A 352 4.247 42.043 24.204 1.00 44.09 0.241 C +ATOM 1173 O GLU A 352 4.561 40.893 24.508 1.00 44.02 -0.271 OA +ATOM 1174 CB GLU A 352 2.182 43.025 25.217 1.00 47.56 0.045 C +ATOM 1175 CG GLU A 352 1.586 41.639 25.058 1.00 53.66 0.116 C +ATOM 1176 CD GLU A 352 0.074 41.629 25.139 1.00 57.38 0.172 C +ATOM 1177 OE1 GLU A 352 -0.565 42.614 24.707 1.00 60.10 -0.648 OA +ATOM 1178 OE2 GLU A 352 -0.482 40.621 25.622 1.00 61.38 -0.648 OA +ATOM 1179 H GLU A 352 3.664 44.926 24.670 1.00 45.93 0.163 HD +ATOM 1180 N TYR A 353 4.344 42.518 22.971 1.00 42.13 -0.346 N +ATOM 1181 CA TYR A 353 4.859 41.716 21.874 1.00 42.84 0.180 C +ATOM 1182 C TYR A 353 6.318 41.352 22.149 1.00 44.65 0.241 C +ATOM 1183 O TYR A 353 6.714 40.199 22.000 1.00 44.53 -0.271 OA +ATOM 1184 CB TYR A 353 4.775 42.506 20.572 1.00 40.43 0.073 C +ATOM 1185 CG TYR A 353 5.567 41.900 19.437 1.00 42.43 -0.056 A +ATOM 1186 CD1 TYR A 353 5.073 40.812 18.706 1.00 42.60 0.010 A +ATOM 1187 CD2 TYR A 353 6.798 42.431 19.074 1.00 38.61 0.010 A +ATOM 1188 CE1 TYR A 353 5.795 40.275 17.632 1.00 42.36 0.037 A +ATOM 1189 CE2 TYR A 353 7.519 41.915 18.020 1.00 41.85 0.037 A +ATOM 1190 CZ TYR A 353 7.019 40.836 17.293 1.00 43.08 0.065 A +ATOM 1191 OH TYR A 353 7.746 40.365 16.220 1.00 42.21 -0.361 OA +ATOM 1192 H TYR A 353 4.113 43.315 22.747 1.00 42.13 0.163 HD +ATOM 1193 HH TYR A 353 7.222 40.061 15.638 1.00 42.21 0.217 HD +ATOM 1194 N LEU A 354 7.109 42.353 22.542 1.00 45.47 -0.346 N +ATOM 1195 CA LEU A 354 8.525 42.170 22.837 1.00 47.02 0.177 C +ATOM 1196 C LEU A 354 8.714 41.267 24.053 1.00 48.01 0.241 C +ATOM 1197 O LEU A 354 9.678 40.511 24.125 1.00 49.03 -0.271 OA +ATOM 1198 CB LEU A 354 9.184 43.532 23.085 1.00 46.62 0.038 C +ATOM 1199 CG LEU A 354 10.272 44.022 22.121 1.00 48.00 -0.020 C +ATOM 1200 CD1 LEU A 354 9.989 43.617 20.692 1.00 44.57 0.009 C +ATOM 1201 CD2 LEU A 354 10.370 45.537 22.231 1.00 47.87 0.009 C +ATOM 1202 H LEU A 354 6.834 43.161 22.644 1.00 45.47 0.163 HD +ATOM 1203 N GLU A 355 7.792 41.351 25.005 1.00 49.58 -0.346 N +ATOM 1204 CA GLU A 355 7.853 40.524 26.210 1.00 52.53 0.177 C +ATOM 1205 C GLU A 355 7.677 39.063 25.818 1.00 55.37 0.241 C +ATOM 1206 O GLU A 355 8.389 38.182 26.289 1.00 57.80 -0.271 OA +ATOM 1207 CB GLU A 355 6.742 40.922 27.176 1.00 50.26 0.045 C +ATOM 1208 CG GLU A 355 6.637 40.052 28.416 1.00 51.37 0.116 C +ATOM 1209 CD GLU A 355 5.620 40.591 29.407 1.00 53.17 0.172 C +ATOM 1210 OE1 GLU A 355 4.398 40.487 29.133 1.00 52.71 -0.648 OA +ATOM 1211 OE2 GLU A 355 6.048 41.133 30.456 1.00 53.68 -0.648 OA +ATOM 1212 H GLU A 355 7.118 41.884 24.974 1.00 49.58 0.163 HD +ATOM 1213 N LYS A 356 6.711 38.831 24.944 1.00 57.60 -0.346 N +ATOM 1214 CA LYS A 356 6.389 37.511 24.442 1.00 59.14 0.176 C +ATOM 1215 C LYS A 356 7.597 36.957 23.685 1.00 58.61 0.241 C +ATOM 1216 O LYS A 356 7.946 35.790 23.810 1.00 58.72 -0.271 OA +ATOM 1217 CB LYS A 356 5.184 37.648 23.509 1.00 60.47 0.035 C +ATOM 1218 CG LYS A 356 4.512 36.367 23.064 1.00 64.66 0.004 C +ATOM 1219 CD LYS A 356 3.386 36.701 22.078 1.00 66.99 0.027 C +ATOM 1220 CE LYS A 356 2.414 37.723 22.683 1.00 68.79 0.229 C +ATOM 1221 NZ LYS A 356 1.611 38.460 21.652 1.00 69.89 -0.079 N +ATOM 1222 H LYS A 356 6.213 39.453 24.619 1.00 57.60 0.163 HD +ATOM 1223 HZ1 LYS A 356 1.067 39.037 22.056 1.00 69.89 0.274 HD +ATOM 1224 HZ2 LYS A 356 2.160 38.902 21.108 1.00 69.89 0.274 HD +ATOM 1225 HZ3 LYS A 356 1.129 37.879 21.180 1.00 69.89 0.274 HD +ATOM 1226 N LYS A 357 8.240 37.820 22.913 1.00 59.31 -0.346 N +ATOM 1227 CA LYS A 357 9.392 37.441 22.101 1.00 60.70 0.176 C +ATOM 1228 C LYS A 357 10.659 37.276 22.944 1.00 60.33 0.241 C +ATOM 1229 O LYS A 357 11.701 36.853 22.446 1.00 58.94 -0.271 OA +ATOM 1230 CB LYS A 357 9.618 38.518 21.039 1.00 62.10 0.035 C +ATOM 1231 CG LYS A 357 10.171 38.032 19.719 1.00 66.85 0.004 C +ATOM 1232 CD LYS A 357 9.094 37.417 18.844 1.00 69.23 0.027 C +ATOM 1233 CE LYS A 357 9.669 37.010 17.490 1.00 70.09 0.229 C +ATOM 1234 NZ LYS A 357 8.617 36.456 16.591 1.00 72.08 -0.079 N +ATOM 1235 H LYS A 357 8.021 38.649 22.843 1.00 59.31 0.163 HD +ATOM 1236 HZ1 LYS A 357 8.982 36.228 15.812 1.00 72.08 0.274 HD +ATOM 1237 HZ2 LYS A 357 8.252 35.737 16.968 1.00 72.08 0.274 HD +ATOM 1238 HZ3 LYS A 357 7.988 37.071 16.455 1.00 72.08 0.274 HD +ATOM 1239 N ASN A 358 10.566 37.612 24.226 1.00 60.78 -0.346 N +ATOM 1240 CA ASN A 358 11.716 37.527 25.121 1.00 61.01 0.185 C +ATOM 1241 C ASN A 358 12.806 38.527 24.719 1.00 60.05 0.241 C +ATOM 1242 O ASN A 358 13.996 38.294 24.937 1.00 59.53 -0.271 OA +ATOM 1243 CB ASN A 358 12.292 36.101 25.132 1.00 64.04 0.137 C +ATOM 1244 CG ASN A 358 11.425 35.118 25.923 1.00 65.86 0.217 C +ATOM 1245 OD1 ASN A 358 11.228 35.276 27.129 1.00 66.06 -0.274 OA +ATOM 1246 ND2 ASN A 358 10.907 34.098 25.240 1.00 66.38 -0.370 N +ATOM 1247 H ASN A 358 9.844 37.893 24.599 1.00 60.78 0.163 HD +ATOM 1248 1HD2 ASN A 358 10.414 33.518 25.641 1.00 66.38 0.159 HD +ATOM 1249 2HD2 ASN A 358 11.066 34.019 24.398 1.00 66.38 0.159 HD +ATOM 1250 N PHE A 359 12.392 39.639 24.119 1.00 58.12 -0.346 N +ATOM 1251 CA PHE A 359 13.323 40.691 23.722 1.00 58.05 0.180 C +ATOM 1252 C PHE A 359 13.314 41.796 24.787 1.00 57.03 0.241 C +ATOM 1253 O PHE A 359 12.266 42.126 25.351 1.00 57.27 -0.271 OA +ATOM 1254 CB PHE A 359 12.920 41.291 22.376 1.00 60.55 0.073 C +ATOM 1255 CG PHE A 359 13.363 40.486 21.187 1.00 64.40 -0.056 A +ATOM 1256 CD1 PHE A 359 13.128 39.118 21.120 1.00 65.90 0.007 A +ATOM 1257 CD2 PHE A 359 13.995 41.108 20.114 1.00 66.59 0.007 A +ATOM 1258 CE1 PHE A 359 13.517 38.381 20.000 1.00 67.23 0.001 A +ATOM 1259 CE2 PHE A 359 14.386 40.379 18.989 1.00 67.13 0.001 A +ATOM 1260 CZ PHE A 359 14.144 39.012 18.933 1.00 66.65 0.000 A +ATOM 1261 H PHE A 359 11.569 39.805 23.931 1.00 58.12 0.163 HD +ATOM 1262 N ILE A 360 14.481 42.360 25.069 1.00 54.55 -0.346 N +ATOM 1263 CA ILE A 360 14.582 43.430 26.059 1.00 52.04 0.180 C +ATOM 1264 C ILE A 360 14.886 44.707 25.292 1.00 49.79 0.241 C +ATOM 1265 O ILE A 360 15.692 44.689 24.360 1.00 49.73 -0.271 OA +ATOM 1266 CB ILE A 360 15.704 43.145 27.065 1.00 51.95 0.013 C +ATOM 1267 CG1 ILE A 360 15.440 41.795 27.747 1.00 52.60 0.002 C +ATOM 1268 CG2 ILE A 360 15.779 44.265 28.094 1.00 51.86 0.012 C +ATOM 1269 CD1 ILE A 360 16.595 41.287 28.622 1.00 53.49 0.005 C +ATOM 1270 H ILE A 360 15.226 42.140 24.701 1.00 54.55 0.163 HD +ATOM 1271 N HIS A 361 14.239 45.809 25.664 1.00 47.27 -0.346 N +ATOM 1272 CA HIS A 361 14.451 47.071 24.958 1.00 45.47 0.182 C +ATOM 1273 C HIS A 361 15.640 47.857 25.514 1.00 45.39 0.241 C +ATOM 1274 O HIS A 361 16.502 48.304 24.751 1.00 43.57 -0.271 OA +ATOM 1275 CB HIS A 361 13.177 47.932 24.997 1.00 41.52 0.095 C +ATOM 1276 CG HIS A 361 13.251 49.141 24.118 1.00 39.00 0.053 A +ATOM 1277 ND1 HIS A 361 14.105 50.194 24.380 1.00 37.11 -0.247 NA +ATOM 1278 CD2 HIS A 361 12.635 49.435 22.952 1.00 36.00 0.116 A +ATOM 1279 CE1 HIS A 361 14.011 51.082 23.404 1.00 38.30 0.207 A +ATOM 1280 NE2 HIS A 361 13.126 50.643 22.526 1.00 37.47 -0.359 N +ATOM 1281 H HIS A 361 13.679 45.848 26.315 1.00 47.27 0.163 HD +ATOM 1282 HE2 HIS A 361 12.895 51.049 21.804 1.00 37.47 0.166 HD +ATOM 1283 N ARG A 362 15.664 48.033 26.835 1.00 46.49 -0.346 N +ATOM 1284 CA ARG A 362 16.754 48.731 27.534 1.00 47.82 0.176 C +ATOM 1285 C ARG A 362 16.786 50.251 27.497 1.00 46.70 0.241 C +ATOM 1286 O ARG A 362 17.549 50.863 28.242 1.00 47.67 -0.271 OA +ATOM 1287 CB ARG A 362 18.115 48.209 27.072 1.00 49.18 0.036 C +ATOM 1288 CG ARG A 362 18.425 46.794 27.537 1.00 55.53 0.023 C +ATOM 1289 CD ARG A 362 19.847 46.389 27.155 1.00 60.29 0.138 C +ATOM 1290 NE ARG A 362 20.258 45.154 27.818 1.00 66.49 -0.227 N +ATOM 1291 CZ ARG A 362 21.441 44.569 27.647 1.00 69.99 0.665 C +ATOM 1292 NH1 ARG A 362 22.335 45.109 26.827 1.00 70.84 -0.235 N +ATOM 1293 NH2 ARG A 362 21.732 43.447 28.299 1.00 70.82 -0.235 N +ATOM 1294 H ARG A 362 15.044 47.749 27.359 1.00 46.49 0.163 HD +ATOM 1295 HE ARG A 362 19.699 44.780 28.354 1.00 66.49 0.177 HD +ATOM 1296 HH11 ARG A 362 22.149 45.836 26.407 1.00 70.84 0.174 HD +ATOM 1297 HH12 ARG A 362 23.100 44.732 26.716 1.00 70.84 0.174 HD +ATOM 1298 HH21 ARG A 362 21.155 43.098 28.833 1.00 70.82 0.174 HD +ATOM 1299 HH22 ARG A 362 22.497 43.071 28.187 1.00 70.82 0.174 HD +ATOM 1300 N ASP A 363 15.993 50.877 26.636 1.00 45.28 -0.346 N +ATOM 1301 CA ASP A 363 15.986 52.331 26.616 1.00 42.72 0.186 C +ATOM 1302 C ASP A 363 14.624 52.900 26.243 1.00 41.10 0.241 C +ATOM 1303 O ASP A 363 14.522 53.793 25.407 1.00 38.36 -0.271 OA +ATOM 1304 CB ASP A 363 17.070 52.857 25.673 1.00 42.84 0.147 C +ATOM 1305 CG ASP A 363 17.384 54.319 25.920 1.00 43.70 0.175 C +ATOM 1306 OD1 ASP A 363 17.048 54.816 27.015 1.00 43.93 -0.648 OA +ATOM 1307 OD2 ASP A 363 17.967 54.971 25.035 1.00 42.97 -0.648 OA +ATOM 1308 H ASP A 363 15.468 50.493 26.073 1.00 45.28 0.163 HD +ATOM 1309 N LEU A 364 13.586 52.369 26.881 1.00 38.67 -0.346 N +ATOM 1310 CA LEU A 364 12.225 52.815 26.639 1.00 38.23 0.177 C +ATOM 1311 C LEU A 364 12.035 54.193 27.263 1.00 37.60 0.241 C +ATOM 1312 O LEU A 364 12.259 54.395 28.463 1.00 36.76 -0.271 OA +ATOM 1313 CB LEU A 364 11.229 51.822 27.236 1.00 38.17 0.038 C +ATOM 1314 CG LEU A 364 9.760 52.103 26.948 1.00 38.54 -0.020 C +ATOM 1315 CD1 LEU A 364 9.537 52.210 25.449 1.00 37.40 0.009 C +ATOM 1316 CD2 LEU A 364 8.924 50.977 27.551 1.00 38.55 0.009 C +ATOM 1317 H LEU A 364 13.654 51.741 27.465 1.00 38.67 0.163 HD +ATOM 1318 N ALA A 365 11.615 55.135 26.429 1.00 35.65 -0.346 N +ATOM 1319 CA ALA A 365 11.422 56.505 26.843 1.00 34.30 0.172 C +ATOM 1320 C ALA A 365 10.733 57.208 25.700 1.00 34.10 0.240 C +ATOM 1321 O ALA A 365 10.844 56.776 24.557 1.00 36.19 -0.271 OA +ATOM 1322 CB ALA A 365 12.791 57.166 27.124 1.00 33.56 0.042 C +ATOM 1323 H ALA A 365 11.434 54.990 25.601 1.00 35.65 0.163 HD +ATOM 1324 N ALA A 366 10.040 58.300 26.000 1.00 34.26 -0.346 N +ATOM 1325 CA ALA A 366 9.325 59.040 24.973 1.00 34.08 0.172 C +ATOM 1326 C ALA A 366 10.237 59.477 23.836 1.00 33.21 0.240 C +ATOM 1327 O ALA A 366 9.844 59.404 22.679 1.00 35.25 -0.271 OA +ATOM 1328 CB ALA A 366 8.593 60.242 25.586 1.00 32.83 0.042 C +ATOM 1329 H ALA A 366 9.972 58.628 26.792 1.00 34.26 0.163 HD +ATOM 1330 N ARG A 367 11.461 59.896 24.146 1.00 32.88 -0.346 N +ATOM 1331 CA ARG A 367 12.404 60.317 23.092 1.00 33.52 0.176 C +ATOM 1332 C ARG A 367 12.667 59.186 22.086 1.00 34.17 0.241 C +ATOM 1333 O ARG A 367 13.162 59.424 20.976 1.00 35.27 -0.271 OA +ATOM 1334 CB ARG A 367 13.749 60.761 23.695 1.00 33.85 0.036 C +ATOM 1335 CG ARG A 367 14.421 59.701 24.592 1.00 33.01 0.023 C +ATOM 1336 CD ARG A 367 15.780 60.166 25.163 1.00 32.75 0.138 C +ATOM 1337 NE ARG A 367 16.356 59.116 25.996 1.00 27.65 -0.227 N +ATOM 1338 CZ ARG A 367 15.959 58.838 27.229 1.00 31.81 0.665 C +ATOM 1339 NH1 ARG A 367 14.996 59.548 27.811 1.00 30.03 -0.235 N +ATOM 1340 NH2 ARG A 367 16.476 57.792 27.864 1.00 32.16 -0.235 N +ATOM 1341 H ARG A 367 11.769 59.946 24.947 1.00 32.88 0.163 HD +ATOM 1342 HE ARG A 367 16.996 58.646 25.665 1.00 27.65 0.177 HD +ATOM 1343 HH11 ARG A 367 14.623 60.196 27.386 1.00 30.03 0.174 HD +ATOM 1344 HH12 ARG A 367 14.746 59.359 28.612 1.00 30.03 0.174 HD +ATOM 1345 HH21 ARG A 367 17.064 57.300 27.475 1.00 32.16 0.174 HD +ATOM 1346 HH22 ARG A 367 16.222 57.606 28.665 1.00 32.16 0.174 HD +ATOM 1347 N ASN A 368 12.342 57.959 22.475 1.00 32.07 -0.346 N +ATOM 1348 CA ASN A 368 12.547 56.829 21.596 1.00 34.79 0.185 C +ATOM 1349 C ASN A 368 11.277 56.350 20.877 1.00 36.41 0.241 C +ATOM 1350 O ASN A 368 11.293 55.324 20.193 1.00 37.99 -0.271 OA +ATOM 1351 CB ASN A 368 13.193 55.671 22.367 1.00 34.04 0.137 C +ATOM 1352 CG ASN A 368 14.692 55.747 22.346 1.00 37.82 0.217 C +ATOM 1353 OD1 ASN A 368 15.288 56.008 21.303 1.00 37.83 -0.274 OA +ATOM 1354 ND2 ASN A 368 15.321 55.514 23.494 1.00 40.51 -0.370 N +ATOM 1355 H ASN A 368 12.003 57.765 23.241 1.00 32.07 0.163 HD +ATOM 1356 1HD2 ASN A 368 16.180 55.543 23.527 1.00 40.51 0.159 HD +ATOM 1357 2HD2 ASN A 368 14.869 55.335 24.203 1.00 40.51 0.159 HD +ATOM 1358 N CYS A 369 10.179 57.084 21.025 1.00 35.27 -0.345 N +ATOM 1359 CA CYS A 369 8.952 56.712 20.330 1.00 32.73 0.185 C +ATOM 1360 C CYS A 369 8.716 57.699 19.195 1.00 33.81 0.241 C +ATOM 1361 O CYS A 369 9.231 58.815 19.213 1.00 35.91 -0.271 OA +ATOM 1362 CB CYS A 369 7.768 56.692 21.294 1.00 30.11 0.105 C +ATOM 1363 SG CYS A 369 7.931 55.445 22.563 1.00 35.10 -0.180 SA +ATOM 1364 H CYS A 369 10.123 57.789 21.514 1.00 35.27 0.163 HD +ATOM 1365 HG CYS A 369 6.974 55.482 23.286 1.00 35.10 0.101 HD +ATOM 1366 N LEU A 370 7.954 57.277 18.195 1.00 34.02 -0.346 N +ATOM 1367 CA LEU A 370 7.668 58.112 17.035 1.00 35.23 0.177 C +ATOM 1368 C LEU A 370 6.153 58.273 16.856 1.00 36.15 0.241 C +ATOM 1369 O LEU A 370 5.377 57.389 17.225 1.00 35.02 -0.271 OA +ATOM 1370 CB LEU A 370 8.277 57.460 15.787 1.00 36.89 0.038 C +ATOM 1371 CG LEU A 370 9.580 57.961 15.148 1.00 37.40 -0.020 C +ATOM 1372 CD1 LEU A 370 10.410 58.732 16.127 1.00 37.51 0.009 C +ATOM 1373 CD2 LEU A 370 10.336 56.760 14.593 1.00 37.93 0.009 C +ATOM 1374 H LEU A 370 7.588 56.499 18.169 1.00 34.02 0.163 HD +ATOM 1375 N VAL A 371 5.726 59.393 16.291 1.00 35.81 -0.346 N +ATOM 1376 CA VAL A 371 4.296 59.602 16.108 1.00 39.58 0.180 C +ATOM 1377 C VAL A 371 3.952 59.767 14.647 1.00 41.22 0.241 C +ATOM 1378 O VAL A 371 4.628 60.494 13.924 1.00 39.72 -0.271 OA +ATOM 1379 CB VAL A 371 3.793 60.858 16.858 1.00 39.91 0.009 C +ATOM 1380 CG1 VAL A 371 2.272 60.890 16.838 1.00 40.98 0.012 C +ATOM 1381 CG2 VAL A 371 4.296 60.857 18.284 1.00 37.98 0.012 C +ATOM 1382 H VAL A 371 6.232 60.030 16.012 1.00 35.81 0.163 HD +ATOM 1383 N GLY A 372 2.902 59.078 14.214 1.00 43.50 -0.351 N +ATOM 1384 CA GLY A 372 2.480 59.182 12.830 1.00 46.41 0.225 C +ATOM 1385 C GLY A 372 1.138 59.891 12.702 1.00 49.26 0.236 C +ATOM 1386 O GLY A 372 0.715 60.643 13.596 1.00 48.65 -0.272 OA +ATOM 1387 H GLY A 372 2.427 58.552 14.701 1.00 43.50 0.163 HD +ATOM 1388 N GLU A 373 0.464 59.652 11.583 1.00 50.54 -0.346 N +ATOM 1389 CA GLU A 373 -0.834 60.253 11.329 1.00 50.97 0.177 C +ATOM 1390 C GLU A 373 -1.863 59.557 12.222 1.00 48.97 0.241 C +ATOM 1391 O GLU A 373 -1.746 58.370 12.511 1.00 47.94 -0.271 OA +ATOM 1392 CB GLU A 373 -1.209 60.075 9.853 1.00 54.63 0.045 C +ATOM 1393 CG GLU A 373 -1.876 61.286 9.211 1.00 59.92 0.116 C +ATOM 1394 CD GLU A 373 -0.885 62.377 8.830 1.00 63.03 0.172 C +ATOM 1395 OE1 GLU A 373 0.112 62.058 8.139 1.00 64.24 -0.648 OA +ATOM 1396 OE2 GLU A 373 -1.106 63.551 9.213 1.00 64.39 -0.648 OA +ATOM 1397 H GLU A 373 0.747 59.139 10.953 1.00 50.54 0.163 HD +ATOM 1398 N ASN A 374 -2.855 60.313 12.681 1.00 47.87 -0.346 N +ATOM 1399 CA ASN A 374 -3.910 59.769 13.527 1.00 45.63 0.185 C +ATOM 1400 C ASN A 374 -3.409 59.278 14.888 1.00 44.69 0.241 C +ATOM 1401 O ASN A 374 -3.914 58.303 15.436 1.00 42.13 -0.271 OA +ATOM 1402 CB ASN A 374 -4.632 58.637 12.783 1.00 47.80 0.137 C +ATOM 1403 CG ASN A 374 -5.156 59.077 11.427 1.00 51.89 0.217 C +ATOM 1404 OD1 ASN A 374 -5.983 59.994 11.334 1.00 54.28 -0.274 OA +ATOM 1405 ND2 ASN A 374 -4.671 58.434 10.364 1.00 52.46 -0.370 N +ATOM 1406 H ASN A 374 -2.935 61.152 12.511 1.00 47.87 0.163 HD +ATOM 1407 1HD2 ASN A 374 -4.932 58.652 9.574 1.00 52.46 0.159 HD +ATOM 1408 2HD2 ASN A 374 -4.097 57.802 10.469 1.00 52.46 0.159 HD +ATOM 1409 N HIS A 375 -2.416 59.972 15.431 1.00 43.89 -0.346 N +ATOM 1410 CA HIS A 375 -1.854 59.632 16.724 1.00 42.49 0.182 C +ATOM 1411 C HIS A 375 -1.367 58.200 16.798 1.00 40.88 0.241 C +ATOM 1412 O HIS A 375 -1.477 57.547 17.835 1.00 40.41 -0.271 OA +ATOM 1413 CB HIS A 375 -2.885 59.904 17.821 1.00 45.55 0.095 C +ATOM 1414 CG HIS A 375 -3.482 61.271 17.739 1.00 48.42 0.053 A +ATOM 1415 ND1 HIS A 375 -4.844 61.487 17.688 1.00 50.60 -0.247 NA +ATOM 1416 CD2 HIS A 375 -2.903 62.488 17.645 1.00 48.59 0.116 A +ATOM 1417 CE1 HIS A 375 -5.074 62.782 17.563 1.00 49.12 0.207 A +ATOM 1418 NE2 HIS A 375 -3.913 63.410 17.534 1.00 50.35 -0.359 N +ATOM 1419 H HIS A 375 -2.050 60.654 15.057 1.00 43.89 0.163 HD +ATOM 1420 HE2 HIS A 375 -3.807 64.260 17.458 1.00 50.35 0.166 HD +ATOM 1421 N LEU A 376 -0.838 57.716 15.681 1.00 39.80 -0.346 N +ATOM 1422 CA LEU A 376 -0.273 56.376 15.613 1.00 37.35 0.177 C +ATOM 1423 C LEU A 376 1.092 56.536 16.291 1.00 36.56 0.241 C +ATOM 1424 O LEU A 376 1.857 57.432 15.947 1.00 34.57 -0.271 OA +ATOM 1425 CB LEU A 376 -0.051 55.976 14.160 1.00 37.39 0.038 C +ATOM 1426 CG LEU A 376 0.025 54.514 13.720 1.00 40.18 -0.020 C +ATOM 1427 CD1 LEU A 376 1.030 54.444 12.573 1.00 38.61 0.009 C +ATOM 1428 CD2 LEU A 376 0.418 53.584 14.857 1.00 37.67 0.009 C +ATOM 1429 H LEU A 376 -0.797 58.155 14.942 1.00 39.80 0.163 HD +ATOM 1430 N VAL A 377 1.405 55.669 17.241 1.00 37.21 -0.346 N +ATOM 1431 CA VAL A 377 2.678 55.757 17.939 1.00 36.73 0.180 C +ATOM 1432 C VAL A 377 3.476 54.475 17.819 1.00 38.54 0.241 C +ATOM 1433 O VAL A 377 2.931 53.390 17.984 1.00 42.29 -0.271 OA +ATOM 1434 CB VAL A 377 2.465 56.054 19.431 1.00 33.85 0.009 C +ATOM 1435 CG1 VAL A 377 3.777 56.026 20.147 1.00 35.74 0.012 C +ATOM 1436 CG2 VAL A 377 1.805 57.410 19.599 1.00 33.03 0.012 C +ATOM 1437 H VAL A 377 0.897 55.024 17.497 1.00 37.21 0.163 HD +ATOM 1438 N LYS A 378 4.768 54.596 17.536 1.00 37.88 -0.346 N +ATOM 1439 CA LYS A 378 5.612 53.422 17.424 1.00 38.39 0.176 C +ATOM 1440 C LYS A 378 6.868 53.546 18.262 1.00 38.77 0.241 C +ATOM 1441 O LYS A 378 7.471 54.618 18.355 1.00 36.49 -0.271 OA +ATOM 1442 CB LYS A 378 6.006 53.156 15.963 1.00 41.59 0.035 C +ATOM 1443 CG LYS A 378 4.978 52.362 15.162 1.00 45.15 0.004 C +ATOM 1444 CD LYS A 378 4.222 53.232 14.187 1.00 48.30 0.027 C +ATOM 1445 CE LYS A 378 4.546 52.870 12.737 1.00 50.37 0.229 C +ATOM 1446 NZ LYS A 378 4.006 51.555 12.295 1.00 50.15 -0.079 N +ATOM 1447 H LYS A 378 5.170 55.345 17.407 1.00 37.88 0.163 HD +ATOM 1448 HZ1 LYS A 378 4.669 51.053 11.977 1.00 50.15 0.274 HD +ATOM 1449 HZ2 LYS A 378 3.627 51.142 12.986 1.00 50.15 0.274 HD +ATOM 1450 HZ3 LYS A 378 3.398 51.683 11.657 1.00 50.15 0.274 HD +ATOM 1451 N VAL A 379 7.249 52.431 18.874 1.00 38.35 -0.346 N +ATOM 1452 CA VAL A 379 8.455 52.355 19.692 1.00 36.27 0.180 C +ATOM 1453 C VAL A 379 9.640 52.112 18.762 1.00 36.46 0.241 C +ATOM 1454 O VAL A 379 9.527 51.373 17.792 1.00 34.72 -0.271 OA +ATOM 1455 CB VAL A 379 8.372 51.183 20.687 1.00 36.73 0.009 C +ATOM 1456 CG1 VAL A 379 9.686 51.005 21.398 1.00 33.28 0.012 C +ATOM 1457 CG2 VAL A 379 7.256 51.431 21.683 1.00 34.17 0.012 C +ATOM 1458 H VAL A 379 6.812 51.692 18.826 1.00 38.35 0.163 HD +ATOM 1459 N ALA A 380 10.765 52.749 19.059 1.00 35.73 -0.346 N +ATOM 1460 CA ALA A 380 11.974 52.592 18.273 1.00 34.60 0.172 C +ATOM 1461 C ALA A 380 13.143 52.585 19.236 1.00 37.83 0.240 C +ATOM 1462 O ALA A 380 12.970 52.437 20.450 1.00 35.65 -0.271 OA +ATOM 1463 CB ALA A 380 12.127 53.743 17.292 1.00 31.94 0.042 C +ATOM 1464 H ALA A 380 10.846 53.286 19.726 1.00 35.73 0.163 HD +ATOM 1465 N ASP A 381 14.343 52.734 18.689 1.00 39.49 -0.346 N +ATOM 1466 CA ASP A 381 15.545 52.773 19.508 1.00 40.35 0.186 C +ATOM 1467 C ASP A 381 16.592 53.481 18.666 1.00 41.23 0.241 C +ATOM 1468 O ASP A 381 17.165 52.896 17.732 1.00 39.40 -0.271 OA +ATOM 1469 CB ASP A 381 16.010 51.366 19.874 1.00 40.65 0.147 C +ATOM 1470 CG ASP A 381 17.181 51.388 20.834 1.00 43.89 0.175 C +ATOM 1471 OD1 ASP A 381 17.729 52.482 21.061 1.00 43.73 -0.648 OA +ATOM 1472 OD2 ASP A 381 17.562 50.324 21.360 1.00 46.93 -0.648 OA +ATOM 1473 H ASP A 381 14.482 52.814 17.844 1.00 39.49 0.163 HD +ATOM 1474 N PHE A 382 16.840 54.741 19.005 1.00 40.97 -0.346 N +ATOM 1475 CA PHE A 382 17.776 55.551 18.245 1.00 42.46 0.180 C +ATOM 1476 C PHE A 382 19.220 55.531 18.707 1.00 41.60 0.241 C +ATOM 1477 O PHE A 382 20.037 56.241 18.144 1.00 39.21 -0.271 OA +ATOM 1478 CB PHE A 382 17.261 56.990 18.204 1.00 44.10 0.073 C +ATOM 1479 CG PHE A 382 15.819 57.098 17.807 1.00 43.76 -0.056 A +ATOM 1480 CD1 PHE A 382 14.939 57.874 18.545 1.00 44.44 0.007 A +ATOM 1481 CD2 PHE A 382 15.336 56.417 16.694 1.00 45.32 0.007 A +ATOM 1482 CE1 PHE A 382 13.599 57.971 18.182 1.00 46.00 0.001 A +ATOM 1483 CE2 PHE A 382 13.995 56.509 16.325 1.00 44.21 0.001 A +ATOM 1484 CZ PHE A 382 13.132 57.287 17.070 1.00 44.59 0.000 A +ATOM 1485 H PHE A 382 16.476 55.144 19.672 1.00 40.97 0.163 HD +ATOM 1486 N GLY A 383 19.534 54.721 19.715 1.00 44.07 -0.351 N +ATOM 1487 CA GLY A 383 20.902 54.653 20.208 1.00 47.90 0.225 C +ATOM 1488 C GLY A 383 21.370 56.046 20.563 1.00 52.26 0.236 C +ATOM 1489 O GLY A 383 22.436 56.486 20.131 1.00 53.75 -0.272 OA +ATOM 1490 H GLY A 383 18.975 54.209 20.122 1.00 44.07 0.163 HD +ATOM 1491 N LEU A 384 20.553 56.734 21.357 1.00 56.57 -0.346 N +ATOM 1492 CA LEU A 384 20.802 58.108 21.783 1.00 61.24 0.177 C +ATOM 1493 C LEU A 384 21.833 58.337 22.891 1.00 64.66 0.241 C +ATOM 1494 O LEU A 384 22.269 59.475 23.098 1.00 65.52 -0.271 OA +ATOM 1495 CB LEU A 384 19.476 58.754 22.194 1.00 60.67 0.038 C +ATOM 1496 CG LEU A 384 18.437 58.906 21.081 1.00 61.24 -0.020 C +ATOM 1497 CD1 LEU A 384 17.142 59.480 21.653 1.00 58.65 0.009 C +ATOM 1498 CD2 LEU A 384 19.001 59.810 19.983 1.00 58.61 0.009 C +ATOM 1499 H LEU A 384 19.822 56.407 21.670 1.00 56.57 0.163 HD +ATOM 1500 N SER A 385 22.223 57.283 23.603 1.00 68.52 -0.344 N +ATOM 1501 CA SER A 385 23.204 57.427 24.678 1.00 72.99 0.200 C +ATOM 1502 C SER A 385 24.449 58.146 24.166 1.00 76.49 0.243 C +ATOM 1503 O SER A 385 25.232 58.686 24.944 1.00 76.13 -0.271 OA +ATOM 1504 CB SER A 385 23.594 56.058 25.246 1.00 72.52 0.199 C +ATOM 1505 OG SER A 385 24.290 55.286 24.282 1.00 73.65 -0.398 OA +ATOM 1506 H SER A 385 21.935 56.482 23.482 1.00 68.52 0.163 HD +ATOM 1507 HG SER A 385 24.495 54.542 24.614 1.00 73.65 0.209 HD +ATOM 1508 N ARG A 386 24.617 58.154 22.848 1.00 81.95 -0.346 N +ATOM 1509 CA ARG A 386 25.756 58.809 22.209 1.00 86.95 0.176 C +ATOM 1510 C ARG A 386 25.453 60.282 21.943 1.00 89.31 0.241 C +ATOM 1511 O ARG A 386 26.325 61.140 22.092 1.00 90.48 -0.271 OA +ATOM 1512 CB ARG A 386 26.082 58.099 20.894 1.00 88.14 0.036 C +ATOM 1513 CG ARG A 386 26.255 56.594 21.051 1.00 91.17 0.023 C +ATOM 1514 CD ARG A 386 26.266 55.880 19.707 1.00 92.73 0.138 C +ATOM 1515 NE ARG A 386 27.379 56.305 18.858 1.00 94.72 -0.227 N +ATOM 1516 CZ ARG A 386 27.576 55.879 17.612 1.00 95.52 0.665 C +ATOM 1517 NH1 ARG A 386 26.736 55.016 17.060 1.00 96.34 -0.235 N +ATOM 1518 NH2 ARG A 386 28.614 56.317 16.912 1.00 95.81 -0.235 N +ATOM 1519 H ARG A 386 24.073 57.779 22.297 1.00 81.95 0.163 HD +ATOM 1520 HE ARG A 386 27.943 56.866 19.185 1.00 94.72 0.177 HD +ATOM 1521 HH11 ARG A 386 26.060 54.728 17.507 1.00 96.34 0.174 HD +ATOM 1522 HH12 ARG A 386 26.867 54.743 16.255 1.00 96.34 0.174 HD +ATOM 1523 HH21 ARG A 386 29.163 56.878 17.263 1.00 95.81 0.174 HD +ATOM 1524 HH22 ARG A 386 28.738 56.040 16.107 1.00 95.81 0.174 HD +ATOM 1525 N LEU A 387 24.210 60.567 21.558 1.00 91.70 -0.345 N +ATOM 1526 CA LEU A 387 23.764 61.930 21.255 1.00 93.47 0.188 C +ATOM 1527 C LEU A 387 23.756 62.834 22.484 1.00 94.67 0.242 C +ATOM 1528 O LEU A 387 24.254 63.960 22.434 1.00 95.92 -0.271 OA +ATOM 1529 CB LEU A 387 22.370 61.891 20.633 1.00 92.86 0.024 C +ATOM 1530 H LEU A 387 23.596 59.972 21.464 1.00 91.70 0.163 HD +ATOM 1531 N MET A 388 23.187 62.337 23.579 1.00 95.72 -0.345 N +ATOM 1532 CA MET A 388 23.105 63.098 24.819 1.00 96.06 0.188 C +ATOM 1533 C MET A 388 24.163 64.185 24.953 1.00 96.05 0.242 C +ATOM 1534 O MET A 388 25.326 63.926 25.301 1.00 96.63 -0.271 OA +ATOM 1535 CB MET A 388 23.172 62.162 26.027 1.00 96.13 0.024 C +ATOM 1536 H MET A 388 22.839 61.552 23.623 1.00 95.72 0.163 HD +ATOM 1537 N THR A 389 23.738 65.406 24.644 1.00 95.32 -0.345 N +ATOM 1538 CA THR A 389 24.587 66.576 24.763 1.00 94.09 0.188 C +ATOM 1539 C THR A 389 24.110 67.269 26.039 1.00 92.92 0.241 C +ATOM 1540 O THR A 389 24.459 68.417 26.300 1.00 94.09 -0.271 OA +ATOM 1541 CB THR A 389 24.409 67.499 23.541 1.00 94.41 0.024 C +ATOM 1542 H THR A 389 22.945 65.576 24.358 1.00 95.32 0.163 HD +ATOM 1543 N GLY A 390 23.321 66.563 26.843 1.00 90.93 -0.351 N +ATOM 1544 CA GLY A 390 22.815 67.127 28.088 1.00 87.71 0.225 C +ATOM 1545 C GLY A 390 22.852 66.225 29.315 1.00 86.02 0.236 C +ATOM 1546 O GLY A 390 23.755 65.401 29.507 1.00 86.40 -0.272 OA +ATOM 1547 H GLY A 390 23.068 65.756 26.685 1.00 90.93 0.163 HD +ATOM 1548 N ASP A 391 21.837 66.383 30.153 1.00 83.61 -0.346 N +ATOM 1549 CA ASP A 391 21.723 65.628 31.388 1.00 80.62 0.188 C +ATOM 1550 C ASP A 391 20.938 64.324 31.288 1.00 78.69 0.242 C +ATOM 1551 O ASP A 391 20.859 63.594 32.268 1.00 77.38 -0.271 OA +ATOM 1552 CB ASP A 391 21.127 66.524 32.454 1.00 81.02 0.024 C +ATOM 1553 H ASP A 391 21.191 66.935 30.019 1.00 83.61 0.163 HD +ATOM 1554 N THR A 392 20.392 64.012 30.112 1.00 76.36 -0.344 N +ATOM 1555 CA THR A 392 19.604 62.779 29.905 1.00 74.33 0.205 C +ATOM 1556 C THR A 392 20.311 61.433 30.218 1.00 73.10 0.243 C +ATOM 1557 O THR A 392 19.774 60.588 30.954 1.00 72.01 -0.271 OA +ATOM 1558 CB THR A 392 19.078 62.726 28.472 1.00 74.73 0.146 C +ATOM 1559 OG1 THR A 392 18.330 63.904 28.195 1.00 75.16 -0.393 OA +ATOM 1560 CG2 THR A 392 18.180 61.524 28.297 1.00 73.64 0.042 C +ATOM 1561 H THR A 392 20.464 64.503 29.410 1.00 76.36 0.163 HD +ATOM 1562 HG1 THR A 392 18.042 63.875 27.406 1.00 75.16 0.210 HD +ATOM 1563 N TYR A 393 21.502 61.246 29.664 1.00 71.77 -0.346 N +ATOM 1564 CA TYR A 393 22.279 60.028 29.881 1.00 72.54 0.180 C +ATOM 1565 C TYR A 393 23.558 60.290 30.677 1.00 74.27 0.241 C +ATOM 1566 O TYR A 393 24.576 60.702 30.121 1.00 74.98 -0.271 OA +ATOM 1567 CB TYR A 393 22.662 59.393 28.543 1.00 70.04 0.073 C +ATOM 1568 CG TYR A 393 21.509 58.872 27.718 1.00 68.94 -0.056 A +ATOM 1569 CD1 TYR A 393 20.769 59.729 26.912 1.00 66.99 0.010 A +ATOM 1570 CD2 TYR A 393 21.166 57.513 27.730 1.00 67.52 0.010 A +ATOM 1571 CE1 TYR A 393 19.725 59.256 26.133 1.00 66.30 0.037 A +ATOM 1572 CE2 TYR A 393 20.111 57.026 26.950 1.00 65.85 0.037 A +ATOM 1573 CZ TYR A 393 19.396 57.907 26.155 1.00 65.86 0.065 A +ATOM 1574 OH TYR A 393 18.355 57.446 25.379 1.00 62.52 -0.361 OA +ATOM 1575 H TYR A 393 21.885 61.821 29.151 1.00 71.77 0.163 HD +ATOM 1576 HH TYR A 393 18.465 56.629 25.219 1.00 62.52 0.217 HD +ATOM 1577 N THR A 394 23.514 60.030 31.976 1.00 76.36 -0.345 N +ATOM 1578 CA THR A 394 24.688 60.221 32.810 1.00 77.96 0.188 C +ATOM 1579 C THR A 394 25.631 59.032 32.605 1.00 79.57 0.242 C +ATOM 1580 O THR A 394 25.209 57.875 32.613 1.00 78.78 -0.271 OA +ATOM 1581 CB THR A 394 24.278 60.343 34.276 1.00 77.31 0.024 C +ATOM 1582 H THR A 394 22.818 59.744 32.392 1.00 76.36 0.163 HD +ATOM 1583 N ALA A 395 26.910 59.326 32.415 1.00 81.25 -0.346 N +ATOM 1584 CA ALA A 395 27.904 58.287 32.188 1.00 83.22 0.172 C +ATOM 1585 C ALA A 395 28.063 57.289 33.336 1.00 84.70 0.240 C +ATOM 1586 O ALA A 395 27.913 57.630 34.513 1.00 84.31 -0.271 OA +ATOM 1587 CB ALA A 395 29.256 58.924 31.879 1.00 84.26 0.042 C +ATOM 1588 H ALA A 395 27.225 60.126 32.414 1.00 81.25 0.163 HD +ATOM 1589 N HIS A 396 28.364 56.047 32.962 1.00 86.37 -0.346 N +ATOM 1590 CA HIS A 396 28.599 54.955 33.901 1.00 87.58 0.182 C +ATOM 1591 C HIS A 396 29.519 53.936 33.231 1.00 88.25 0.241 C +ATOM 1592 O HIS A 396 29.058 53.033 32.530 1.00 89.52 -0.271 OA +ATOM 1593 CB HIS A 396 27.290 54.269 34.310 1.00 88.40 0.093 C +ATOM 1594 CG HIS A 396 27.493 52.988 35.063 1.00 89.99 0.030 A +ATOM 1595 ND1 HIS A 396 28.098 51.882 34.502 1.00 90.16 -0.353 N +ATOM 1596 CD2 HIS A 396 27.192 52.642 36.338 1.00 90.68 0.143 A +ATOM 1597 CE1 HIS A 396 28.163 50.913 35.395 1.00 90.56 0.207 A +ATOM 1598 NE2 HIS A 396 27.620 51.348 36.520 1.00 91.14 -0.254 NA +ATOM 1599 H HIS A 396 28.439 55.812 32.138 1.00 86.37 0.163 HD +ATOM 1600 HD1 HIS A 396 28.388 51.832 33.694 1.00 90.16 0.166 HD +ATOM 1601 N ALA A 397 30.822 54.102 33.426 1.00 87.53 -0.346 N +ATOM 1602 CA ALA A 397 31.806 53.182 32.860 1.00 87.37 0.172 C +ATOM 1603 C ALA A 397 31.687 52.957 31.347 1.00 87.23 0.240 C +ATOM 1604 O ALA A 397 31.211 51.910 30.900 1.00 87.85 -0.271 OA +ATOM 1605 CB ALA A 397 31.718 51.851 33.587 1.00 86.58 0.042 C +ATOM 1606 H ALA A 397 31.160 54.745 33.886 1.00 87.53 0.163 HD +ATOM 1607 N GLY A 398 32.135 53.938 30.564 1.00 86.52 -0.351 N +ATOM 1608 CA GLY A 398 32.076 53.828 29.115 1.00 84.26 0.225 C +ATOM 1609 C GLY A 398 30.673 53.589 28.581 1.00 82.65 0.236 C +ATOM 1610 O GLY A 398 30.470 53.499 27.365 1.00 82.52 -0.272 OA +ATOM 1611 H GLY A 398 32.475 54.672 30.855 1.00 86.52 0.163 HD +ATOM 1612 N ALA A 399 29.709 53.491 29.496 1.00 79.83 -0.347 N +ATOM 1613 CA ALA A 399 28.316 53.260 29.141 1.00 76.64 0.172 C +ATOM 1614 C ALA A 399 27.411 54.316 29.769 1.00 74.50 0.240 C +ATOM 1615 O ALA A 399 27.336 54.440 30.992 1.00 74.02 -0.271 OA +ATOM 1616 CB ALA A 399 27.889 51.872 29.596 1.00 75.86 0.042 C +ATOM 1617 H ALA A 399 29.848 53.557 30.342 1.00 79.83 0.163 HD +ATOM 1618 N LYS A 400 26.730 55.078 28.921 1.00 71.66 -0.346 N +ATOM 1619 CA LYS A 400 25.815 56.114 29.381 1.00 69.17 0.176 C +ATOM 1620 C LYS A 400 24.469 55.478 29.746 1.00 67.22 0.241 C +ATOM 1621 O LYS A 400 23.982 54.589 29.043 1.00 66.75 -0.271 OA +ATOM 1622 CB LYS A 400 25.614 57.146 28.277 1.00 69.37 0.035 C +ATOM 1623 CG LYS A 400 26.872 57.896 27.887 1.00 70.81 0.004 C +ATOM 1624 CD LYS A 400 26.981 59.216 28.630 1.00 71.99 0.027 C +ATOM 1625 CE LYS A 400 27.988 60.136 27.952 1.00 74.42 0.229 C +ATOM 1626 NZ LYS A 400 27.831 61.561 28.386 1.00 75.58 -0.079 N +ATOM 1627 H LYS A 400 26.785 55.009 28.066 1.00 71.66 0.163 HD +ATOM 1628 HZ1 LYS A 400 28.434 62.066 27.970 1.00 75.58 0.274 HD +ATOM 1629 HZ2 LYS A 400 27.013 61.846 28.180 1.00 75.58 0.274 HD +ATOM 1630 HZ3 LYS A 400 27.952 61.619 29.266 1.00 75.58 0.274 HD +ATOM 1631 N PHE A 401 23.875 55.931 30.844 1.00 64.76 -0.346 N +ATOM 1632 CA PHE A 401 22.592 55.407 31.293 1.00 62.54 0.181 C +ATOM 1633 C PHE A 401 21.609 56.527 31.621 1.00 60.89 0.243 C +ATOM 1634 O PHE A 401 21.968 57.516 32.264 1.00 58.88 -0.271 OA +ATOM 1635 CB PHE A 401 22.762 54.537 32.551 1.00 66.23 0.073 C +ATOM 1636 CG PHE A 401 23.395 53.194 32.296 1.00 69.96 -0.056 A +ATOM 1637 CD1 PHE A 401 24.466 52.761 33.073 1.00 71.25 0.007 A +ATOM 1638 CD2 PHE A 401 22.915 52.356 31.289 1.00 71.48 0.007 A +ATOM 1639 CE1 PHE A 401 25.050 51.511 32.855 1.00 72.71 0.001 A +ATOM 1640 CE2 PHE A 401 23.492 51.101 31.061 1.00 71.92 0.001 A +ATOM 1641 CZ PHE A 401 24.562 50.680 31.846 1.00 72.53 0.000 A +ATOM 1642 H PHE A 401 24.202 56.547 31.347 1.00 64.76 0.163 HD +ATOM 1643 N PRO A 402 20.353 56.394 31.158 1.00 58.56 -0.337 N +ATOM 1644 CA PRO A 402 19.349 57.422 31.449 1.00 55.61 0.179 C +ATOM 1645 C PRO A 402 18.852 57.092 32.856 1.00 54.09 0.241 C +ATOM 1646 O PRO A 402 17.829 56.420 33.037 1.00 54.22 -0.271 OA +ATOM 1647 CB PRO A 402 18.296 57.180 30.372 1.00 55.93 0.037 C +ATOM 1648 CG PRO A 402 18.324 55.683 30.226 1.00 57.11 0.022 C +ATOM 1649 CD PRO A 402 19.818 55.373 30.236 1.00 58.39 0.127 C +ATOM 1650 N ILE A 403 19.616 57.550 33.845 1.00 51.24 -0.346 N +ATOM 1651 CA ILE A 403 19.336 57.307 35.255 1.00 48.02 0.180 C +ATOM 1652 C ILE A 403 17.886 57.419 35.695 1.00 45.70 0.241 C +ATOM 1653 O ILE A 403 17.397 56.574 36.430 1.00 45.08 -0.271 OA +ATOM 1654 CB ILE A 403 20.185 58.246 36.154 1.00 48.96 0.013 C +ATOM 1655 CG1 ILE A 403 21.673 57.964 35.944 1.00 49.65 0.002 C +ATOM 1656 CG2 ILE A 403 19.832 58.034 37.614 1.00 45.74 0.012 C +ATOM 1657 CD1 ILE A 403 22.579 58.856 36.782 1.00 55.32 0.005 C +ATOM 1658 H ILE A 403 20.324 58.019 33.711 1.00 51.24 0.163 HD +ATOM 1659 N LYS A 404 17.192 58.455 35.250 1.00 44.66 -0.346 N +ATOM 1660 CA LYS A 404 15.809 58.648 35.665 1.00 43.32 0.176 C +ATOM 1661 C LYS A 404 14.767 57.709 35.050 1.00 42.77 0.241 C +ATOM 1662 O LYS A 404 13.604 57.720 35.464 1.00 40.01 -0.271 OA +ATOM 1663 CB LYS A 404 15.422 60.111 35.462 1.00 45.70 0.035 C +ATOM 1664 CG LYS A 404 16.187 61.046 36.406 1.00 45.32 0.004 C +ATOM 1665 CD LYS A 404 15.694 62.485 36.327 1.00 45.46 0.027 C +ATOM 1666 CE LYS A 404 16.292 63.314 37.468 1.00 46.23 0.229 C +ATOM 1667 NZ LYS A 404 15.779 64.714 37.521 1.00 45.48 -0.079 N +ATOM 1668 H LYS A 404 17.497 59.053 34.713 1.00 44.66 0.163 HD +ATOM 1669 HZ1 LYS A 404 16.242 65.177 38.123 1.00 45.48 0.274 HD +ATOM 1670 HZ2 LYS A 404 15.869 65.094 36.721 1.00 45.48 0.274 HD +ATOM 1671 HZ3 LYS A 404 14.919 64.707 37.750 1.00 45.48 0.274 HD +ATOM 1672 N TRP A 405 15.193 56.901 34.073 1.00 40.71 -0.346 N +ATOM 1673 CA TRP A 405 14.332 55.893 33.430 1.00 41.76 0.181 C +ATOM 1674 C TRP A 405 14.807 54.471 33.815 1.00 43.26 0.241 C +ATOM 1675 O TRP A 405 14.142 53.490 33.510 1.00 44.59 -0.271 OA +ATOM 1676 CB TRP A 405 14.387 56.004 31.902 1.00 36.94 0.075 C +ATOM 1677 CG TRP A 405 13.584 57.120 31.317 1.00 36.47 -0.028 A +ATOM 1678 CD1 TRP A 405 12.341 57.033 30.747 1.00 35.01 0.096 A +ATOM 1679 CD2 TRP A 405 13.966 58.491 31.229 1.00 36.39 -0.002 A +ATOM 1680 NE1 TRP A 405 11.930 58.263 30.307 1.00 34.21 -0.365 N +ATOM 1681 CE2 TRP A 405 12.911 59.184 30.589 1.00 36.27 0.042 A +ATOM 1682 CE3 TRP A 405 15.110 59.210 31.627 1.00 38.49 0.014 A +ATOM 1683 CZ2 TRP A 405 12.954 60.558 30.335 1.00 34.09 0.030 A +ATOM 1684 CZ3 TRP A 405 15.162 60.580 31.374 1.00 36.39 0.001 A +ATOM 1685 CH2 TRP A 405 14.085 61.239 30.732 1.00 39.23 0.002 A +ATOM 1686 H TRP A 405 15.994 56.921 33.761 1.00 40.71 0.163 HD +ATOM 1687 HE1 TRP A 405 11.182 58.432 29.918 1.00 34.21 0.165 HD +ATOM 1688 N THR A 406 15.945 54.374 34.500 1.00 44.02 -0.344 N +ATOM 1689 CA THR A 406 16.521 53.087 34.886 1.00 44.48 0.205 C +ATOM 1690 C THR A 406 16.035 52.498 36.211 1.00 45.40 0.243 C +ATOM 1691 O THR A 406 16.039 53.173 37.234 1.00 46.65 -0.271 OA +ATOM 1692 CB THR A 406 18.037 53.202 34.941 1.00 43.98 0.146 C +ATOM 1693 OG1 THR A 406 18.521 53.704 33.690 1.00 44.18 -0.393 OA +ATOM 1694 CG2 THR A 406 18.666 51.857 35.223 1.00 45.88 0.042 C +ATOM 1695 H THR A 406 16.406 55.054 34.754 1.00 44.02 0.163 HD +ATOM 1696 HG1 THR A 406 18.326 54.518 33.620 1.00 44.18 0.210 HD +ATOM 1697 N ALA A 407 15.621 51.232 36.188 1.00 45.83 -0.346 N +ATOM 1698 CA ALA A 407 15.143 50.557 37.397 1.00 45.61 0.172 C +ATOM 1699 C ALA A 407 16.288 50.387 38.404 1.00 45.87 0.243 C +ATOM 1700 O ALA A 407 17.457 50.343 38.023 1.00 44.58 -0.271 OA +ATOM 1701 CB ALA A 407 14.560 49.204 37.050 1.00 44.43 0.042 C +ATOM 1702 H ALA A 407 15.609 50.744 35.480 1.00 45.83 0.163 HD +ATOM 1703 N PRO A 408 15.960 50.291 39.699 1.00 46.33 -0.337 N +ATOM 1704 CA PRO A 408 16.923 50.127 40.798 1.00 48.83 0.179 C +ATOM 1705 C PRO A 408 17.980 49.041 40.591 1.00 48.52 0.241 C +ATOM 1706 O PRO A 408 19.183 49.297 40.716 1.00 48.17 -0.271 OA +ATOM 1707 CB PRO A 408 16.028 49.833 41.990 1.00 49.01 0.037 C +ATOM 1708 CG PRO A 408 14.804 50.648 41.676 1.00 48.41 0.022 C +ATOM 1709 CD PRO A 408 14.582 50.348 40.220 1.00 47.37 0.127 C +ATOM 1710 N GLU A 409 17.525 47.833 40.267 1.00 49.64 -0.346 N +ATOM 1711 CA GLU A 409 18.429 46.703 40.049 1.00 49.84 0.177 C +ATOM 1712 C GLU A 409 19.369 46.936 38.873 1.00 47.42 0.241 C +ATOM 1713 O GLU A 409 20.467 46.400 38.846 1.00 46.80 -0.271 OA +ATOM 1714 CB GLU A 409 17.629 45.415 39.809 1.00 51.37 0.045 C +ATOM 1715 CG GLU A 409 16.858 45.421 38.504 1.00 53.74 0.116 C +ATOM 1716 CD GLU A 409 15.459 45.999 38.641 1.00 54.93 0.172 C +ATOM 1717 OE1 GLU A 409 15.228 46.788 39.589 1.00 52.82 -0.648 OA +ATOM 1718 OE2 GLU A 409 14.600 45.667 37.785 1.00 53.65 -0.648 OA +ATOM 1719 H GLU A 409 16.692 47.645 40.168 1.00 49.64 0.163 HD +ATOM 1720 N SER A 410 18.938 47.727 37.898 1.00 47.55 -0.344 N +ATOM 1721 CA SER A 410 19.781 48.012 36.730 1.00 47.60 0.200 C +ATOM 1722 C SER A 410 20.874 49.006 37.096 1.00 47.93 0.243 C +ATOM 1723 O SER A 410 21.939 49.030 36.479 1.00 47.63 -0.271 OA +ATOM 1724 CB SER A 410 18.956 48.594 35.578 1.00 46.35 0.199 C +ATOM 1725 OG SER A 410 17.900 47.734 35.205 1.00 49.32 -0.398 OA +ATOM 1726 H SER A 410 18.167 48.109 37.888 1.00 47.55 0.163 HD +ATOM 1727 HG SER A 410 18.147 46.935 35.285 1.00 49.32 0.209 HD +ATOM 1728 N LEU A 411 20.592 49.842 38.090 1.00 48.78 -0.346 N +ATOM 1729 CA LEU A 411 21.548 50.837 38.550 1.00 51.02 0.177 C +ATOM 1730 C LEU A 411 22.520 50.193 39.537 1.00 53.43 0.241 C +ATOM 1731 O LEU A 411 23.710 50.494 39.544 1.00 54.77 -0.271 OA +ATOM 1732 CB LEU A 411 20.818 51.997 39.237 1.00 49.36 0.038 C +ATOM 1733 CG LEU A 411 20.028 52.976 38.364 1.00 48.34 -0.020 C +ATOM 1734 CD1 LEU A 411 19.245 53.918 39.248 1.00 47.67 0.009 C +ATOM 1735 CD2 LEU A 411 20.975 53.737 37.452 1.00 47.26 0.009 C +ATOM 1736 H LEU A 411 19.844 49.847 38.514 1.00 48.78 0.163 HD +ATOM 1737 N ALA A 412 21.998 49.289 40.354 1.00 55.49 -0.346 N +ATOM 1738 CA ALA A 412 22.794 48.613 41.363 1.00 57.59 0.172 C +ATOM 1739 C ALA A 412 23.637 47.467 40.819 1.00 59.42 0.240 C +ATOM 1740 O ALA A 412 24.864 47.551 40.783 1.00 60.43 -0.271 OA +ATOM 1741 CB ALA A 412 21.881 48.102 42.470 1.00 56.59 0.042 C +ATOM 1742 H ALA A 412 21.172 49.051 40.338 1.00 55.49 0.163 HD +ATOM 1743 N TYR A 413 22.971 46.400 40.394 1.00 60.86 -0.346 N +ATOM 1744 CA TYR A 413 23.660 45.217 39.894 1.00 62.34 0.180 C +ATOM 1745 C TYR A 413 23.816 45.167 38.392 1.00 60.52 0.241 C +ATOM 1746 O TYR A 413 24.264 44.165 37.844 1.00 59.10 -0.271 OA +ATOM 1747 CB TYR A 413 22.932 43.970 40.385 1.00 64.70 0.073 C +ATOM 1748 CG TYR A 413 22.503 44.093 41.827 1.00 67.37 -0.056 A +ATOM 1749 CD1 TYR A 413 21.277 44.664 42.158 1.00 69.50 0.010 A +ATOM 1750 CD2 TYR A 413 23.337 43.674 42.863 1.00 69.51 0.010 A +ATOM 1751 CE1 TYR A 413 20.885 44.818 43.493 1.00 71.52 0.037 A +ATOM 1752 CE2 TYR A 413 22.958 43.822 44.203 1.00 71.93 0.037 A +ATOM 1753 CZ TYR A 413 21.729 44.396 44.506 1.00 73.19 0.065 A +ATOM 1754 OH TYR A 413 21.338 44.556 45.816 1.00 75.99 -0.361 OA +ATOM 1755 H TYR A 413 22.113 46.341 40.387 1.00 60.86 0.163 HD +ATOM 1756 HH TYR A 413 21.937 44.260 46.325 1.00 75.99 0.217 HD +ATOM 1757 N ASN A 414 23.443 46.247 37.722 1.00 60.65 -0.346 N +ATOM 1758 CA ASN A 414 23.562 46.298 36.272 1.00 60.00 0.185 C +ATOM 1759 C ASN A 414 22.759 45.183 35.597 1.00 58.65 0.241 C +ATOM 1760 O ASN A 414 23.106 44.738 34.503 1.00 57.37 -0.271 OA +ATOM 1761 CB ASN A 414 25.028 46.160 35.877 1.00 62.88 0.137 C +ATOM 1762 CG ASN A 414 25.345 46.870 34.596 1.00 65.96 0.217 C +ATOM 1763 OD1 ASN A 414 25.849 47.995 34.608 1.00 68.96 -0.274 OA +ATOM 1764 ND2 ASN A 414 25.034 46.232 33.471 1.00 67.69 -0.370 N +ATOM 1765 H ASN A 414 23.120 46.957 38.084 1.00 60.65 0.163 HD +ATOM 1766 1HD2 ASN A 414 25.184 46.604 32.710 1.00 67.69 0.159 HD +ATOM 1767 2HD2 ASN A 414 24.683 45.447 33.504 1.00 67.69 0.159 HD +ATOM 1768 N LYS A 415 21.691 44.732 36.246 1.00 57.81 -0.345 N +ATOM 1769 CA LYS A 415 20.858 43.670 35.695 1.00 58.76 0.188 C +ATOM 1770 C LYS A 415 19.674 44.228 34.898 1.00 58.23 0.242 C +ATOM 1771 O LYS A 415 18.812 44.910 35.454 1.00 58.36 -0.271 OA +ATOM 1772 CB LYS A 415 20.353 42.762 36.829 1.00 57.93 0.024 C +ATOM 1773 H LYS A 415 21.431 45.029 37.010 1.00 57.81 0.163 HD +ATOM 1774 N PHE A 416 19.644 43.942 33.599 1.00 57.56 -0.346 N +ATOM 1775 CA PHE A 416 18.559 44.395 32.731 1.00 56.77 0.180 C +ATOM 1776 C PHE A 416 17.645 43.251 32.321 1.00 56.05 0.241 C +ATOM 1777 O PHE A 416 18.092 42.253 31.749 1.00 56.34 -0.271 OA +ATOM 1778 CB PHE A 416 19.101 45.059 31.467 1.00 58.71 0.073 C +ATOM 1779 CG PHE A 416 19.732 46.396 31.706 1.00 61.55 -0.056 A +ATOM 1780 CD1 PHE A 416 21.036 46.492 32.179 1.00 62.22 0.007 A +ATOM 1781 CD2 PHE A 416 19.014 47.567 31.472 1.00 61.11 0.007 A +ATOM 1782 CE1 PHE A 416 21.619 47.734 32.415 1.00 62.90 0.001 A +ATOM 1783 CE2 PHE A 416 19.586 48.811 31.706 1.00 61.91 0.001 A +ATOM 1784 CZ PHE A 416 20.892 48.896 32.179 1.00 62.12 0.000 A +ATOM 1785 H PHE A 416 20.249 43.482 33.197 1.00 57.56 0.163 HD +ATOM 1786 N SER A 417 16.359 43.406 32.610 1.00 53.84 -0.344 N +ATOM 1787 CA SER A 417 15.370 42.401 32.274 1.00 51.90 0.200 C +ATOM 1788 C SER A 417 14.140 43.095 31.716 1.00 52.45 0.243 C +ATOM 1789 O SER A 417 14.077 44.321 31.656 1.00 53.86 -0.271 OA +ATOM 1790 CB SER A 417 14.975 41.612 33.515 1.00 52.37 0.199 C +ATOM 1791 OG SER A 417 14.165 42.395 34.373 1.00 53.54 -0.398 OA +ATOM 1792 H SER A 417 16.038 44.098 33.007 1.00 53.84 0.163 HD +ATOM 1793 HG SER A 417 13.956 41.944 35.050 1.00 53.54 0.209 HD +ATOM 1794 N ILE A 418 13.152 42.307 31.319 1.00 50.93 -0.346 N +ATOM 1795 CA ILE A 418 11.933 42.859 30.761 1.00 49.65 0.180 C +ATOM 1796 C ILE A 418 11.185 43.620 31.872 1.00 48.56 0.241 C +ATOM 1797 O ILE A 418 10.369 44.501 31.603 1.00 48.69 -0.271 OA +ATOM 1798 CB ILE A 418 11.081 41.711 30.145 1.00 49.40 0.013 C +ATOM 1799 CG1 ILE A 418 10.021 42.268 29.192 1.00 52.00 0.002 C +ATOM 1800 CG2 ILE A 418 10.441 40.896 31.246 1.00 51.57 0.012 C +ATOM 1801 CD1 ILE A 418 8.680 42.483 29.829 1.00 52.04 0.005 C +ATOM 1802 H ILE A 418 13.169 41.448 31.365 1.00 50.93 0.163 HD +ATOM 1803 N LYS A 419 11.490 43.293 33.121 1.00 46.19 -0.346 N +ATOM 1804 CA LYS A 419 10.863 43.959 34.254 1.00 45.31 0.176 C +ATOM 1805 C LYS A 419 11.485 45.340 34.458 1.00 44.11 0.241 C +ATOM 1806 O LYS A 419 10.880 46.197 35.095 1.00 44.79 -0.271 OA +ATOM 1807 CB LYS A 419 11.017 43.131 35.538 1.00 45.38 0.035 C +ATOM 1808 CG LYS A 419 10.186 41.853 35.572 1.00 46.69 0.004 C +ATOM 1809 CD LYS A 419 8.692 42.146 35.618 1.00 48.39 0.027 C +ATOM 1810 CE LYS A 419 7.903 40.879 35.882 1.00 48.70 0.229 C +ATOM 1811 NZ LYS A 419 6.436 41.106 35.882 1.00 50.77 -0.079 N +ATOM 1812 H LYS A 419 12.060 42.685 33.335 1.00 46.19 0.163 HD +ATOM 1813 HZ1 LYS A 419 6.027 40.406 36.248 1.00 50.77 0.274 HD +ATOM 1814 HZ2 LYS A 419 6.249 41.838 36.352 1.00 50.77 0.274 HD +ATOM 1815 HZ3 LYS A 419 6.152 41.211 35.045 1.00 50.77 0.274 HD +ATOM 1816 N SER A 420 12.692 45.558 33.940 1.00 41.53 -0.344 N +ATOM 1817 CA SER A 420 13.300 46.873 34.062 1.00 41.40 0.200 C +ATOM 1818 C SER A 420 12.751 47.751 32.910 1.00 41.05 0.243 C +ATOM 1819 O SER A 420 12.824 48.985 32.954 1.00 40.27 -0.271 OA +ATOM 1820 CB SER A 420 14.838 46.795 34.051 1.00 40.13 0.199 C +ATOM 1821 OG SER A 420 15.361 46.217 32.875 1.00 42.24 -0.398 OA +ATOM 1822 H SER A 420 13.163 44.971 33.524 1.00 41.53 0.163 HD +ATOM 1823 HG SER A 420 14.744 45.834 32.452 1.00 42.24 0.209 HD +ATOM 1824 N ASP A 421 12.187 47.102 31.890 1.00 40.19 -0.345 N +ATOM 1825 CA ASP A 421 11.565 47.818 30.771 1.00 37.47 0.186 C +ATOM 1826 C ASP A 421 10.219 48.297 31.308 1.00 36.27 0.241 C +ATOM 1827 O ASP A 421 9.739 49.363 30.945 1.00 34.78 -0.271 OA +ATOM 1828 CB ASP A 421 11.308 46.892 29.583 1.00 35.84 0.147 C +ATOM 1829 CG ASP A 421 12.499 46.755 28.668 1.00 37.44 0.175 C +ATOM 1830 OD1 ASP A 421 13.459 47.547 28.788 1.00 39.09 -0.648 OA +ATOM 1831 OD2 ASP A 421 12.465 45.854 27.798 1.00 39.75 -0.648 OA +ATOM 1832 H ASP A 421 12.153 46.245 31.826 1.00 40.19 0.163 HD +ATOM 1833 N VAL A 422 9.618 47.478 32.175 1.00 36.38 -0.346 N +ATOM 1834 CA VAL A 422 8.341 47.801 32.786 1.00 37.14 0.180 C +ATOM 1835 C VAL A 422 8.530 49.043 33.663 1.00 38.44 0.241 C +ATOM 1836 O VAL A 422 7.668 49.912 33.719 1.00 40.91 -0.271 OA +ATOM 1837 CB VAL A 422 7.824 46.621 33.627 1.00 37.14 0.009 C +ATOM 1838 CG1 VAL A 422 6.565 47.015 34.374 1.00 38.35 0.012 C +ATOM 1839 CG2 VAL A 422 7.540 45.451 32.730 1.00 39.67 0.012 C +ATOM 1840 H VAL A 422 9.944 46.721 32.421 1.00 36.38 0.163 HD +ATOM 1841 N TRP A 423 9.668 49.127 34.343 1.00 40.47 -0.346 N +ATOM 1842 CA TRP A 423 9.962 50.293 35.174 1.00 39.93 0.181 C +ATOM 1843 C TRP A 423 10.081 51.510 34.253 1.00 39.50 0.241 C +ATOM 1844 O TRP A 423 9.501 52.568 34.522 1.00 40.59 -0.271 OA +ATOM 1845 CB TRP A 423 11.278 50.099 35.940 1.00 40.42 0.075 C +ATOM 1846 CG TRP A 423 11.685 51.317 36.739 1.00 41.41 -0.028 A +ATOM 1847 CD1 TRP A 423 12.155 52.502 36.246 1.00 39.90 0.096 A +ATOM 1848 CD2 TRP A 423 11.580 51.481 38.157 1.00 42.35 -0.002 A +ATOM 1849 NE1 TRP A 423 12.341 53.397 37.267 1.00 40.53 -0.365 N +ATOM 1850 CE2 TRP A 423 12.001 52.805 38.451 1.00 42.39 0.042 A +ATOM 1851 CE3 TRP A 423 11.172 50.648 39.212 1.00 44.56 0.014 A +ATOM 1852 CZ2 TRP A 423 12.025 53.312 39.757 1.00 39.01 0.030 A +ATOM 1853 CZ3 TRP A 423 11.194 51.155 40.518 1.00 43.44 0.001 A +ATOM 1854 CH2 TRP A 423 11.620 52.477 40.773 1.00 42.69 0.002 A +ATOM 1855 H TRP A 423 10.281 48.524 34.338 1.00 40.47 0.163 HD +ATOM 1856 HE1 TRP A 423 12.626 54.203 37.177 1.00 40.53 0.165 HD +ATOM 1857 N ALA A 424 10.829 51.364 33.164 1.00 36.58 -0.346 N +ATOM 1858 CA ALA A 424 10.992 52.468 32.229 1.00 36.04 0.172 C +ATOM 1859 C ALA A 424 9.631 52.900 31.653 1.00 37.30 0.240 C +ATOM 1860 O ALA A 424 9.385 54.094 31.451 1.00 36.26 -0.271 OA +ATOM 1861 CB ALA A 424 11.943 52.077 31.116 1.00 32.05 0.042 C +ATOM 1862 H ALA A 424 11.246 50.642 32.951 1.00 36.58 0.163 HD +ATOM 1863 N PHE A 425 8.750 51.932 31.394 1.00 37.90 -0.346 N +ATOM 1864 CA PHE A 425 7.416 52.231 30.860 1.00 39.16 0.180 C +ATOM 1865 C PHE A 425 6.642 53.118 31.863 1.00 39.59 0.241 C +ATOM 1866 O PHE A 425 5.953 54.062 31.477 1.00 39.09 -0.271 OA +ATOM 1867 CB PHE A 425 6.647 50.929 30.609 1.00 40.33 0.073 C +ATOM 1868 CG PHE A 425 5.265 51.134 30.061 1.00 41.22 -0.056 A +ATOM 1869 CD1 PHE A 425 5.074 51.435 28.721 1.00 41.90 0.007 A +ATOM 1870 CD2 PHE A 425 4.150 51.033 30.889 1.00 41.20 0.007 A +ATOM 1871 CE1 PHE A 425 3.791 51.635 28.205 1.00 39.73 0.001 A +ATOM 1872 CE2 PHE A 425 2.869 51.233 30.382 1.00 41.07 0.001 A +ATOM 1873 CZ PHE A 425 2.693 51.534 29.034 1.00 39.35 0.000 A +ATOM 1874 H PHE A 425 8.904 51.095 31.520 1.00 37.90 0.163 HD +ATOM 1875 N GLY A 426 6.759 52.820 33.150 1.00 38.44 -0.351 N +ATOM 1876 CA GLY A 426 6.075 53.643 34.132 1.00 39.59 0.225 C +ATOM 1877 C GLY A 426 6.496 55.098 34.000 1.00 40.04 0.236 C +ATOM 1878 O GLY A 426 5.662 55.994 34.098 1.00 41.44 -0.272 OA +ATOM 1879 H GLY A 426 7.216 52.165 33.468 1.00 38.44 0.163 HD +ATOM 1880 N VAL A 427 7.788 55.335 33.763 1.00 38.85 -0.346 N +ATOM 1881 CA VAL A 427 8.305 56.687 33.627 1.00 36.20 0.180 C +ATOM 1882 C VAL A 427 7.823 57.286 32.321 1.00 37.95 0.241 C +ATOM 1883 O VAL A 427 7.549 58.484 32.248 1.00 37.46 -0.271 OA +ATOM 1884 CB VAL A 427 9.845 56.697 33.670 1.00 35.60 0.009 C +ATOM 1885 CG1 VAL A 427 10.381 58.116 33.544 1.00 35.28 0.012 C +ATOM 1886 CG2 VAL A 427 10.313 56.066 34.951 1.00 32.07 0.012 C +ATOM 1887 H VAL A 427 8.381 54.718 33.678 1.00 38.85 0.163 HD +ATOM 1888 N LEU A 428 7.710 56.447 31.290 1.00 39.51 -0.346 N +ATOM 1889 CA LEU A 428 7.229 56.891 29.981 1.00 36.86 0.177 C +ATOM 1890 C LEU A 428 5.777 57.356 30.135 1.00 36.72 0.241 C +ATOM 1891 O LEU A 428 5.360 58.348 29.521 1.00 36.08 -0.271 OA +ATOM 1892 CB LEU A 428 7.336 55.751 28.962 1.00 36.16 0.038 C +ATOM 1893 CG LEU A 428 6.815 55.984 27.536 1.00 38.33 -0.020 C +ATOM 1894 CD1 LEU A 428 7.151 57.372 27.062 1.00 40.99 0.009 C +ATOM 1895 CD2 LEU A 428 7.416 54.950 26.599 1.00 36.03 0.009 C +ATOM 1896 H LEU A 428 7.908 55.611 31.329 1.00 39.51 0.163 HD +ATOM 1897 N LEU A 429 5.011 56.644 30.959 1.00 35.68 -0.346 N +ATOM 1898 CA LEU A 429 3.624 57.028 31.228 1.00 37.64 0.177 C +ATOM 1899 C LEU A 429 3.593 58.406 31.876 1.00 37.33 0.241 C +ATOM 1900 O LEU A 429 2.754 59.250 31.546 1.00 36.64 -0.271 OA +ATOM 1901 CB LEU A 429 2.949 56.054 32.183 1.00 38.67 0.038 C +ATOM 1902 CG LEU A 429 2.264 54.837 31.597 1.00 43.13 -0.020 C +ATOM 1903 CD1 LEU A 429 1.613 54.050 32.734 1.00 43.28 0.009 C +ATOM 1904 CD2 LEU A 429 1.217 55.288 30.570 1.00 42.54 0.009 C +ATOM 1905 H LEU A 429 5.273 55.937 31.372 1.00 35.68 0.163 HD +ATOM 1906 N TRP A 430 4.508 58.631 32.812 1.00 35.26 -0.346 N +ATOM 1907 CA TRP A 430 4.562 59.919 33.476 1.00 36.47 0.181 C +ATOM 1908 C TRP A 430 4.865 61.017 32.440 1.00 35.78 0.241 C +ATOM 1909 O TRP A 430 4.291 62.103 32.490 1.00 37.97 -0.271 OA +ATOM 1910 CB TRP A 430 5.630 59.893 34.568 1.00 35.51 0.075 C +ATOM 1911 CG TRP A 430 5.591 61.047 35.484 1.00 35.55 -0.028 A +ATOM 1912 CD1 TRP A 430 4.905 61.138 36.668 1.00 35.87 0.096 A +ATOM 1913 CD2 TRP A 430 6.254 62.306 35.311 1.00 36.46 -0.002 A +ATOM 1914 NE1 TRP A 430 5.109 62.372 37.243 1.00 35.04 -0.365 N +ATOM 1915 CE2 TRP A 430 5.937 63.106 36.428 1.00 37.25 0.042 A +ATOM 1916 CE3 TRP A 430 7.094 62.831 34.318 1.00 37.29 0.014 A +ATOM 1917 CZ2 TRP A 430 6.423 64.404 36.578 1.00 38.33 0.030 A +ATOM 1918 CZ3 TRP A 430 7.575 64.127 34.466 1.00 36.38 0.001 A +ATOM 1919 CH2 TRP A 430 7.241 64.895 35.588 1.00 37.46 0.002 A +ATOM 1920 H TRP A 430 5.096 58.060 33.072 1.00 35.26 0.163 HD +ATOM 1921 HE1 TRP A 430 4.774 62.639 37.989 1.00 35.04 0.165 HD +ATOM 1922 N GLU A 431 5.764 60.731 31.504 1.00 34.84 -0.346 N +ATOM 1923 CA GLU A 431 6.120 61.698 30.464 1.00 35.75 0.177 C +ATOM 1924 C GLU A 431 4.889 62.085 29.638 1.00 36.60 0.241 C +ATOM 1925 O GLU A 431 4.680 63.253 29.305 1.00 36.79 -0.271 OA +ATOM 1926 CB GLU A 431 7.161 61.118 29.498 1.00 34.64 0.045 C +ATOM 1927 CG GLU A 431 8.510 60.741 30.100 1.00 35.33 0.116 C +ATOM 1928 CD GLU A 431 9.531 60.376 29.014 1.00 36.63 0.172 C +ATOM 1929 OE1 GLU A 431 10.107 61.293 28.404 1.00 33.94 -0.648 OA +ATOM 1930 OE2 GLU A 431 9.747 59.171 28.751 1.00 36.56 -0.648 OA +ATOM 1931 H GLU A 431 6.182 59.981 31.451 1.00 34.84 0.163 HD +ATOM 1932 N ILE A 432 4.095 61.085 29.281 1.00 36.74 -0.346 N +ATOM 1933 CA ILE A 432 2.898 61.311 28.497 1.00 35.23 0.180 C +ATOM 1934 C ILE A 432 1.847 62.084 29.294 1.00 36.59 0.241 C +ATOM 1935 O ILE A 432 1.254 63.031 28.776 1.00 36.28 -0.271 OA +ATOM 1936 CB ILE A 432 2.315 59.970 27.996 1.00 35.07 0.013 C +ATOM 1937 CG1 ILE A 432 3.257 59.378 26.931 1.00 33.42 0.002 C +ATOM 1938 CG2 ILE A 432 0.901 60.172 27.423 1.00 32.75 0.012 C +ATOM 1939 CD1 ILE A 432 2.924 57.954 26.532 1.00 32.19 0.005 C +ATOM 1940 H ILE A 432 4.236 60.262 29.486 1.00 36.74 0.163 HD +ATOM 1941 N ALA A 433 1.633 61.695 30.548 1.00 36.43 -0.346 N +ATOM 1942 CA ALA A 433 0.645 62.364 31.392 1.00 38.31 0.172 C +ATOM 1943 C ALA A 433 0.958 63.841 31.617 1.00 41.37 0.240 C +ATOM 1944 O ALA A 433 0.043 64.637 31.852 1.00 43.03 -0.271 OA +ATOM 1945 CB ALA A 433 0.529 61.651 32.734 1.00 37.04 0.042 C +ATOM 1946 H ALA A 433 2.049 61.046 30.930 1.00 36.43 0.163 HD +ATOM 1947 N THR A 434 2.239 64.209 31.535 1.00 41.35 -0.344 N +ATOM 1948 CA THR A 434 2.662 65.597 31.752 1.00 39.98 0.205 C +ATOM 1949 C THR A 434 2.975 66.325 30.452 1.00 40.81 0.243 C +ATOM 1950 O THR A 434 3.501 67.434 30.471 1.00 39.19 -0.271 OA +ATOM 1951 CB THR A 434 3.938 65.654 32.603 1.00 42.10 0.146 C +ATOM 1952 OG1 THR A 434 5.001 64.990 31.897 1.00 41.71 -0.393 OA +ATOM 1953 CG2 THR A 434 3.711 64.983 33.962 1.00 40.63 0.042 C +ATOM 1954 H THR A 434 2.882 63.667 31.354 1.00 41.35 0.163 HD +ATOM 1955 HG1 THR A 434 4.919 64.159 31.985 1.00 41.71 0.210 HD +ATOM 1956 N TYR A 435 2.672 65.693 29.323 1.00 40.33 -0.346 N +ATOM 1957 CA TYR A 435 2.947 66.294 28.034 1.00 38.29 0.180 C +ATOM 1958 C TYR A 435 4.433 66.566 27.832 1.00 38.44 0.241 C +ATOM 1959 O TYR A 435 4.825 67.601 27.301 1.00 37.35 -0.271 OA +ATOM 1960 CB TYR A 435 2.133 67.578 27.864 1.00 39.70 0.073 C +ATOM 1961 CG TYR A 435 0.651 67.338 27.620 1.00 42.49 -0.056 A +ATOM 1962 CD1 TYR A 435 0.158 67.116 26.330 1.00 44.25 0.010 A +ATOM 1963 CD2 TYR A 435 -0.257 67.326 28.674 1.00 42.42 0.010 A +ATOM 1964 CE1 TYR A 435 -1.200 66.892 26.101 1.00 43.34 0.037 A +ATOM 1965 CE2 TYR A 435 -1.620 67.105 28.454 1.00 42.77 0.037 A +ATOM 1966 CZ TYR A 435 -2.081 66.889 27.167 1.00 44.31 0.065 A +ATOM 1967 OH TYR A 435 -3.422 66.671 26.946 1.00 45.04 -0.361 OA +ATOM 1968 H TYR A 435 2.307 64.915 29.286 1.00 40.33 0.163 HD +ATOM 1969 HH TYR A 435 -3.539 66.423 26.152 1.00 45.04 0.217 HD +ATOM 1970 N GLY A 436 5.271 65.636 28.270 1.00 38.01 -0.351 N +ATOM 1971 CA GLY A 436 6.696 65.810 28.046 1.00 38.62 0.225 C +ATOM 1972 C GLY A 436 7.600 66.509 29.040 1.00 38.24 0.236 C +ATOM 1973 O GLY A 436 8.638 67.026 28.644 1.00 37.14 -0.272 OA +ATOM 1974 H GLY A 436 5.044 64.919 28.686 1.00 38.01 0.163 HD +ATOM 1975 N MET A 437 7.222 66.546 30.312 1.00 41.30 -0.346 N +ATOM 1976 CA MET A 437 8.084 67.159 31.329 1.00 42.46 0.177 C +ATOM 1977 C MET A 437 9.212 66.162 31.607 1.00 40.73 0.241 C +ATOM 1978 O MET A 437 9.074 64.973 31.300 1.00 37.46 -0.271 OA +ATOM 1979 CB MET A 437 7.338 67.379 32.649 1.00 43.77 0.045 C +ATOM 1980 CG MET A 437 6.185 68.362 32.614 1.00 52.60 0.076 C +ATOM 1981 SD MET A 437 5.485 68.657 34.277 1.00 60.75 -0.173 SA +ATOM 1982 CE MET A 437 5.637 70.423 34.376 1.00 59.79 0.089 C +ATOM 1983 H MET A 437 6.481 66.227 30.609 1.00 41.30 0.163 HD +ATOM 1984 N SER A 438 10.312 66.648 32.180 1.00 39.45 -0.344 N +ATOM 1985 CA SER A 438 11.445 65.794 32.546 1.00 41.47 0.200 C +ATOM 1986 C SER A 438 11.137 65.111 33.870 1.00 40.07 0.245 C +ATOM 1987 O SER A 438 10.634 65.737 34.798 1.00 41.16 -0.271 OA +ATOM 1988 CB SER A 438 12.727 66.616 32.703 1.00 41.11 0.199 C +ATOM 1989 OG SER A 438 13.177 67.069 31.445 1.00 44.63 -0.398 OA +ATOM 1990 H SER A 438 10.424 67.480 32.368 1.00 39.45 0.163 HD +ATOM 1991 HG SER A 438 13.879 67.519 31.544 1.00 44.63 0.209 HD +ATOM 1992 N PRO A 439 11.454 63.817 33.982 1.00 40.82 -0.337 N +ATOM 1993 CA PRO A 439 11.199 63.051 35.212 1.00 42.04 0.179 C +ATOM 1994 C PRO A 439 11.938 63.636 36.429 1.00 42.13 0.241 C +ATOM 1995 O PRO A 439 12.992 64.239 36.280 1.00 39.29 -0.271 OA +ATOM 1996 CB PRO A 439 11.718 61.654 34.861 1.00 40.10 0.037 C +ATOM 1997 CG PRO A 439 11.694 61.617 33.396 1.00 40.98 0.022 C +ATOM 1998 CD PRO A 439 12.151 62.985 32.997 1.00 40.18 0.127 C +ATOM 1999 N TYR A 440 11.393 63.416 37.621 1.00 43.13 -0.346 N +ATOM 2000 CA TYR A 440 11.990 63.921 38.862 1.00 44.83 0.181 C +ATOM 2001 C TYR A 440 12.502 65.332 38.626 1.00 44.39 0.243 C +ATOM 2002 O TYR A 440 13.697 65.622 38.786 1.00 43.32 -0.271 OA +ATOM 2003 CB TYR A 440 13.141 63.015 39.335 1.00 44.49 0.073 C +ATOM 2004 CG TYR A 440 12.770 61.551 39.422 1.00 45.72 -0.056 A +ATOM 2005 CD1 TYR A 440 12.941 60.700 38.323 1.00 45.46 0.010 A +ATOM 2006 CD2 TYR A 440 12.188 61.023 40.581 1.00 44.56 0.010 A +ATOM 2007 CE1 TYR A 440 12.541 59.370 38.376 1.00 44.53 0.037 A +ATOM 2008 CE2 TYR A 440 11.782 59.693 40.640 1.00 45.33 0.037 A +ATOM 2009 CZ TYR A 440 11.963 58.871 39.527 1.00 45.56 0.065 A +ATOM 2010 OH TYR A 440 11.563 57.555 39.560 1.00 43.65 -0.361 OA +ATOM 2011 H TYR A 440 10.667 62.970 37.737 1.00 43.13 0.163 HD +ATOM 2012 HH TYR A 440 12.056 57.099 39.055 1.00 43.65 0.217 HD +ATOM 2013 N PRO A 441 11.590 66.237 38.241 1.00 44.90 -0.337 N +ATOM 2014 CA PRO A 441 11.988 67.622 37.979 1.00 45.62 0.179 C +ATOM 2015 C PRO A 441 12.685 68.274 39.172 1.00 46.82 0.241 C +ATOM 2016 O PRO A 441 12.203 68.196 40.302 1.00 46.72 -0.271 OA +ATOM 2017 CB PRO A 441 10.660 68.294 37.609 1.00 44.67 0.037 C +ATOM 2018 CG PRO A 441 9.647 67.503 38.357 1.00 43.12 0.022 C +ATOM 2019 CD PRO A 441 10.127 66.082 38.224 1.00 42.18 0.127 C +ATOM 2020 N GLY A 442 13.835 68.889 38.917 1.00 47.56 -0.351 N +ATOM 2021 CA GLY A 442 14.572 69.559 39.971 1.00 48.83 0.225 C +ATOM 2022 C GLY A 442 15.542 68.711 40.773 1.00 50.23 0.236 C +ATOM 2023 O GLY A 442 16.557 69.209 41.250 1.00 50.97 -0.272 OA +ATOM 2024 H GLY A 442 14.202 68.928 38.140 1.00 47.56 0.163 HD +ATOM 2025 N ILE A 443 15.246 67.430 40.917 1.00 50.76 -0.346 N +ATOM 2026 CA ILE A 443 16.095 66.540 41.697 1.00 53.20 0.180 C +ATOM 2027 C ILE A 443 17.368 66.145 40.951 1.00 55.13 0.241 C +ATOM 2028 O ILE A 443 17.324 65.806 39.769 1.00 53.18 -0.271 OA +ATOM 2029 CB ILE A 443 15.309 65.283 42.081 1.00 54.32 0.013 C +ATOM 2030 CG1 ILE A 443 13.948 65.700 42.651 1.00 54.14 0.002 C +ATOM 2031 CG2 ILE A 443 16.092 64.456 43.088 1.00 55.25 0.012 C +ATOM 2032 CD1 ILE A 443 13.029 64.548 42.994 1.00 57.44 0.005 C +ATOM 2033 H ILE A 443 14.555 67.053 40.570 1.00 50.76 0.163 HD +ATOM 2034 N ASP A 444 18.514 66.191 41.626 1.00 58.05 -0.345 N +ATOM 2035 CA ASP A 444 19.754 65.818 40.946 1.00 61.07 0.186 C +ATOM 2036 C ASP A 444 19.940 64.302 40.891 1.00 60.64 0.241 C +ATOM 2037 O ASP A 444 19.597 63.576 41.829 1.00 60.56 -0.271 OA +ATOM 2038 CB ASP A 444 20.970 66.479 41.605 1.00 64.25 0.147 C +ATOM 2039 CG ASP A 444 21.098 66.136 43.068 1.00 67.47 0.175 C +ATOM 2040 OD1 ASP A 444 20.158 66.450 43.826 1.00 71.05 -0.648 OA +ATOM 2041 OD2 ASP A 444 22.133 65.555 43.462 1.00 69.11 -0.648 OA +ATOM 2042 H ASP A 444 18.597 66.426 42.449 1.00 58.05 0.163 HD +ATOM 2043 N LEU A 445 20.476 63.843 39.767 1.00 60.44 -0.346 N +ATOM 2044 CA LEU A 445 20.708 62.431 39.509 1.00 60.32 0.177 C +ATOM 2045 C LEU A 445 21.303 61.642 40.672 1.00 60.07 0.241 C +ATOM 2046 O LEU A 445 20.819 60.561 41.004 1.00 60.21 -0.271 OA +ATOM 2047 CB LEU A 445 21.611 62.287 38.284 1.00 61.54 0.038 C +ATOM 2048 CG LEU A 445 21.148 63.063 37.049 1.00 62.90 -0.020 C +ATOM 2049 CD1 LEU A 445 22.165 62.935 35.918 1.00 61.77 0.009 C +ATOM 2050 CD2 LEU A 445 19.793 62.535 36.624 1.00 64.08 0.009 C +ATOM 2051 H LEU A 445 20.720 64.355 39.120 1.00 60.44 0.163 HD +ATOM 2052 N SER A 446 22.350 62.178 41.289 1.00 59.46 -0.344 N +ATOM 2053 CA SER A 446 23.023 61.509 42.398 1.00 58.00 0.200 C +ATOM 2054 C SER A 446 22.140 61.089 43.585 1.00 56.55 0.243 C +ATOM 2055 O SER A 446 22.512 60.203 44.357 1.00 54.79 -0.271 OA +ATOM 2056 CB SER A 446 24.186 62.380 42.884 1.00 59.08 0.199 C +ATOM 2057 OG SER A 446 23.794 63.735 43.008 1.00 63.65 -0.398 OA +ATOM 2058 H SER A 446 22.691 62.939 41.078 1.00 59.46 0.163 HD +ATOM 2059 HG SER A 446 22.977 63.774 43.200 1.00 63.65 0.209 HD +ATOM 2060 N GLN A 447 20.969 61.694 43.737 1.00 54.81 -0.346 N +ATOM 2061 CA GLN A 447 20.106 61.307 44.848 1.00 54.40 0.177 C +ATOM 2062 C GLN A 447 18.866 60.500 44.428 1.00 53.92 0.241 C +ATOM 2063 O GLN A 447 18.041 60.125 45.265 1.00 54.14 -0.271 OA +ATOM 2064 CB GLN A 447 19.687 62.549 45.640 1.00 53.70 0.044 C +ATOM 2065 CG GLN A 447 20.868 63.328 46.212 1.00 54.38 0.105 C +ATOM 2066 CD GLN A 447 20.437 64.505 47.069 1.00 55.27 0.215 C +ATOM 2067 OE1 GLN A 447 19.881 64.323 48.155 1.00 53.95 -0.274 OA +ATOM 2068 NE2 GLN A 447 20.688 65.724 46.580 1.00 54.41 -0.370 N +ATOM 2069 H GLN A 447 20.661 62.313 43.226 1.00 54.81 0.163 HD +ATOM 2070 1HE2 GLN A 447 21.078 65.810 45.818 1.00 54.41 0.159 HD +ATOM 2071 2HE2 GLN A 447 20.460 66.422 47.027 1.00 54.41 0.159 HD +ATOM 2072 N VAL A 448 18.737 60.224 43.135 1.00 53.88 -0.346 N +ATOM 2073 CA VAL A 448 17.596 59.467 42.652 1.00 52.68 0.180 C +ATOM 2074 C VAL A 448 17.519 58.065 43.247 1.00 54.12 0.241 C +ATOM 2075 O VAL A 448 16.452 57.659 43.718 1.00 53.62 -0.271 OA +ATOM 2076 CB VAL A 448 17.588 59.385 41.116 1.00 51.56 0.009 C +ATOM 2077 CG1 VAL A 448 16.552 58.377 40.644 1.00 50.85 0.012 C +ATOM 2078 CG2 VAL A 448 17.268 60.752 40.539 1.00 50.78 0.012 C +ATOM 2079 H VAL A 448 19.296 60.465 42.527 1.00 53.88 0.163 HD +ATOM 2080 N TYR A 449 18.630 57.328 43.247 1.00 54.52 -0.346 N +ATOM 2081 CA TYR A 449 18.616 55.973 43.799 1.00 56.34 0.180 C +ATOM 2082 C TYR A 449 18.268 55.979 45.284 1.00 56.92 0.241 C +ATOM 2083 O TYR A 449 17.363 55.263 45.714 1.00 58.78 -0.271 OA +ATOM 2084 CB TYR A 449 19.960 55.271 43.605 1.00 57.12 0.073 C +ATOM 2085 CG TYR A 449 19.891 53.789 43.927 1.00 58.74 -0.056 A +ATOM 2086 CD1 TYR A 449 19.597 52.849 42.934 1.00 58.38 0.010 A +ATOM 2087 CD2 TYR A 449 20.075 53.329 45.231 1.00 59.01 0.010 A +ATOM 2088 CE1 TYR A 449 19.488 51.495 43.236 1.00 58.88 0.037 A +ATOM 2089 CE2 TYR A 449 19.961 51.976 45.544 1.00 59.44 0.037 A +ATOM 2090 CZ TYR A 449 19.670 51.066 44.545 1.00 60.73 0.065 A +ATOM 2091 OH TYR A 449 19.540 49.728 44.856 1.00 63.18 -0.361 OA +ATOM 2092 H TYR A 449 19.389 57.588 42.938 1.00 54.52 0.163 HD +ATOM 2093 HH TYR A 449 18.748 49.569 45.086 1.00 63.18 0.217 HD +ATOM 2094 N GLU A 450 18.989 56.776 46.070 1.00 56.42 -0.345 N +ATOM 2095 CA GLU A 450 18.719 56.863 47.502 1.00 55.14 0.188 C +ATOM 2096 C GLU A 450 17.241 57.173 47.741 1.00 53.89 0.242 C +ATOM 2097 O GLU A 450 16.585 56.523 48.560 1.00 54.02 -0.271 OA +ATOM 2098 CB GLU A 450 19.596 57.949 48.138 1.00 56.08 0.024 C +ATOM 2099 H GLU A 450 19.636 57.272 45.795 1.00 56.42 0.163 HD +ATOM 2100 N LEU A 451 16.719 58.173 47.034 1.00 52.71 -0.346 N +ATOM 2101 CA LEU A 451 15.312 58.537 47.177 1.00 52.37 0.177 C +ATOM 2102 C LEU A 451 14.392 57.347 46.904 1.00 52.70 0.241 C +ATOM 2103 O LEU A 451 13.449 57.095 47.662 1.00 52.58 -0.271 OA +ATOM 2104 CB LEU A 451 14.957 59.695 46.237 1.00 50.99 0.038 C +ATOM 2105 CG LEU A 451 15.366 61.083 46.740 1.00 49.50 -0.020 C +ATOM 2106 CD1 LEU A 451 15.087 62.153 45.694 1.00 49.15 0.009 C +ATOM 2107 CD2 LEU A 451 14.590 61.378 48.010 1.00 47.32 0.009 C +ATOM 2108 H LEU A 451 17.159 58.650 46.470 1.00 52.71 0.163 HD +ATOM 2109 N LEU A 452 14.673 56.617 45.825 1.00 52.26 -0.346 N +ATOM 2110 CA LEU A 452 13.873 55.456 45.443 1.00 53.06 0.177 C +ATOM 2111 C LEU A 452 13.933 54.375 46.503 1.00 54.64 0.241 C +ATOM 2112 O LEU A 452 12.932 53.712 46.768 1.00 55.90 -0.271 OA +ATOM 2113 CB LEU A 452 14.352 54.889 44.101 1.00 50.15 0.038 C +ATOM 2114 CG LEU A 452 14.150 55.821 42.901 1.00 49.97 -0.020 C +ATOM 2115 CD1 LEU A 452 14.976 55.324 41.716 1.00 47.99 0.009 C +ATOM 2116 CD2 LEU A 452 12.662 55.907 42.552 1.00 45.85 0.009 C +ATOM 2117 H LEU A 452 15.331 56.781 45.296 1.00 52.26 0.163 HD +ATOM 2118 N GLU A 453 15.106 54.191 47.106 1.00 57.01 -0.346 N +ATOM 2119 CA GLU A 453 15.274 53.190 48.158 1.00 59.30 0.177 C +ATOM 2120 C GLU A 453 14.431 53.572 49.376 1.00 59.30 0.241 C +ATOM 2121 O GLU A 453 13.914 52.708 50.081 1.00 59.60 -0.271 OA +ATOM 2122 CB GLU A 453 16.736 53.097 48.580 1.00 62.99 0.045 C +ATOM 2123 CG GLU A 453 17.299 51.689 48.544 1.00 69.51 0.116 C +ATOM 2124 CD GLU A 453 18.553 51.528 49.391 1.00 73.56 0.172 C +ATOM 2125 OE1 GLU A 453 19.411 52.447 49.404 1.00 76.07 -0.648 OA +ATOM 2126 OE2 GLU A 453 18.685 50.468 50.039 1.00 75.71 -0.648 OA +ATOM 2127 H GLU A 453 15.818 54.636 46.920 1.00 57.01 0.163 HD +ATOM 2128 N LYS A 454 14.309 54.873 49.626 1.00 59.92 -0.346 N +ATOM 2129 CA LYS A 454 13.524 55.370 50.753 1.00 60.38 0.176 C +ATOM 2130 C LYS A 454 12.045 55.427 50.375 1.00 60.54 0.241 C +ATOM 2131 O LYS A 454 11.237 56.051 51.066 1.00 60.53 -0.271 OA +ATOM 2132 CB LYS A 454 14.004 56.765 51.163 1.00 62.97 0.035 C +ATOM 2133 CG LYS A 454 15.470 56.830 51.586 1.00 65.77 0.004 C +ATOM 2134 CD LYS A 454 15.706 56.128 52.917 1.00 67.86 0.027 C +ATOM 2135 CE LYS A 454 17.190 56.033 53.236 1.00 68.95 0.229 C +ATOM 2136 NZ LYS A 454 17.868 57.354 53.095 1.00 67.98 -0.079 N +ATOM 2137 H LYS A 454 14.676 55.489 49.151 1.00 59.92 0.163 HD +ATOM 2138 HZ1 LYS A 454 18.517 57.421 53.700 1.00 67.98 0.274 HD +ATOM 2139 HZ2 LYS A 454 18.216 57.424 52.279 1.00 67.98 0.274 HD +ATOM 2140 HZ3 LYS A 454 17.276 58.007 53.222 1.00 67.98 0.274 HD +ATOM 2141 N ASP A 455 11.705 54.783 49.261 1.00 59.64 -0.346 N +ATOM 2142 CA ASP A 455 10.333 54.711 48.769 1.00 58.89 0.186 C +ATOM 2143 C ASP A 455 9.737 55.975 48.163 1.00 56.90 0.241 C +ATOM 2144 O ASP A 455 8.517 56.127 48.106 1.00 57.32 -0.271 OA +ATOM 2145 CB ASP A 455 9.418 54.184 49.873 1.00 61.95 0.147 C +ATOM 2146 CG ASP A 455 9.834 52.809 50.349 1.00 66.60 0.175 C +ATOM 2147 OD1 ASP A 455 9.924 51.890 49.504 1.00 68.21 -0.648 OA +ATOM 2148 OD2 ASP A 455 10.082 52.643 51.564 1.00 71.39 -0.648 OA +ATOM 2149 H ASP A 455 12.273 54.371 48.764 1.00 59.64 0.163 HD +ATOM 2150 N TYR A 456 10.588 56.882 47.704 1.00 54.28 -0.346 N +ATOM 2151 CA TYR A 456 10.097 58.091 47.067 1.00 52.24 0.180 C +ATOM 2152 C TYR A 456 9.699 57.759 45.625 1.00 52.34 0.241 C +ATOM 2153 O TYR A 456 10.394 57.011 44.931 1.00 51.44 -0.271 OA +ATOM 2154 CB TYR A 456 11.176 59.167 47.018 1.00 49.68 0.073 C +ATOM 2155 CG TYR A 456 10.705 60.411 46.301 1.00 47.77 -0.056 A +ATOM 2156 CD1 TYR A 456 9.916 61.354 46.953 1.00 47.38 0.010 A +ATOM 2157 CD2 TYR A 456 11.003 60.620 44.961 1.00 46.45 0.010 A +ATOM 2158 CE1 TYR A 456 9.429 62.470 46.288 1.00 47.29 0.037 A +ATOM 2159 CE2 TYR A 456 10.523 61.745 44.281 1.00 48.27 0.037 A +ATOM 2160 CZ TYR A 456 9.734 62.664 44.956 1.00 48.37 0.065 A +ATOM 2161 OH TYR A 456 9.235 63.771 44.305 1.00 49.23 -0.361 OA +ATOM 2162 H TYR A 456 11.444 56.817 47.751 1.00 54.28 0.163 HD +ATOM 2163 HH TYR A 456 9.496 63.768 43.506 1.00 49.23 0.217 HD +ATOM 2164 N ARG A 457 8.591 58.332 45.173 1.00 51.05 -0.346 N +ATOM 2165 CA ARG A 457 8.119 58.116 43.809 1.00 50.19 0.176 C +ATOM 2166 C ARG A 457 7.483 59.402 43.290 1.00 50.55 0.241 C +ATOM 2167 O ARG A 457 6.926 60.180 44.069 1.00 49.96 -0.271 OA +ATOM 2168 CB ARG A 457 7.081 56.993 43.782 1.00 49.90 0.036 C +ATOM 2169 CG ARG A 457 7.613 55.626 44.180 1.00 50.60 0.023 C +ATOM 2170 CD ARG A 457 8.615 55.088 43.175 1.00 49.23 0.138 C +ATOM 2171 NE ARG A 457 8.944 53.691 43.460 1.00 50.56 -0.227 N +ATOM 2172 CZ ARG A 457 9.746 53.283 44.441 1.00 49.35 0.665 C +ATOM 2173 NH1 ARG A 457 10.318 54.162 45.251 1.00 48.67 -0.235 N +ATOM 2174 NH2 ARG A 457 9.973 51.987 44.615 1.00 48.72 -0.235 N +ATOM 2175 H ARG A 457 8.094 58.853 45.643 1.00 51.05 0.163 HD +ATOM 2176 HE ARG A 457 8.593 53.089 42.956 1.00 50.56 0.177 HD +ATOM 2177 HH11 ARG A 457 10.172 55.003 45.145 1.00 48.67 0.174 HD +ATOM 2178 HH12 ARG A 457 10.835 53.892 45.883 1.00 48.67 0.174 HD +ATOM 2179 HH21 ARG A 457 9.602 51.412 44.094 1.00 48.72 0.174 HD +ATOM 2180 HH22 ARG A 457 10.491 51.722 45.248 1.00 48.72 0.174 HD +ATOM 2181 N MET A 458 7.557 59.639 41.983 1.00 50.41 -0.346 N +ATOM 2182 CA MET A 458 6.945 60.841 41.433 1.00 50.66 0.177 C +ATOM 2183 C MET A 458 5.470 60.850 41.795 1.00 51.19 0.241 C +ATOM 2184 O MET A 458 4.850 59.800 41.932 1.00 50.97 -0.271 OA +ATOM 2185 CB MET A 458 7.126 60.894 39.923 1.00 49.95 0.045 C +ATOM 2186 CG MET A 458 8.557 61.173 39.515 1.00 50.97 0.076 C +ATOM 2187 SD MET A 458 8.734 61.546 37.772 1.00 50.50 -0.173 SA +ATOM 2188 CE MET A 458 8.916 59.882 37.100 1.00 49.31 0.089 C +ATOM 2189 H MET A 458 7.947 59.129 41.411 1.00 50.41 0.163 HD +ATOM 2190 N GLU A 459 4.907 62.035 41.968 1.00 53.64 -0.346 N +ATOM 2191 CA GLU A 459 3.503 62.138 42.348 1.00 57.44 0.177 C +ATOM 2192 C GLU A 459 2.584 62.180 41.138 1.00 57.25 0.241 C +ATOM 2193 O GLU A 459 3.005 62.568 40.051 1.00 57.31 -0.271 OA +ATOM 2194 CB GLU A 459 3.282 63.389 43.215 1.00 60.19 0.045 C +ATOM 2195 CG GLU A 459 1.906 63.454 43.887 1.00 64.63 0.116 C +ATOM 2196 CD GLU A 459 1.476 62.124 44.524 1.00 67.55 0.172 C +ATOM 2197 OE1 GLU A 459 2.252 61.541 45.322 1.00 69.53 -0.648 OA +ATOM 2198 OE2 GLU A 459 0.349 61.664 44.227 1.00 67.61 -0.648 OA +ATOM 2199 H GLU A 459 5.313 62.787 41.872 1.00 53.64 0.163 HD +ATOM 2200 N ARG A 460 1.333 61.775 41.334 1.00 57.66 -0.346 N +ATOM 2201 CA ARG A 460 0.348 61.780 40.257 1.00 58.46 0.176 C +ATOM 2202 C ARG A 460 0.365 63.132 39.563 1.00 58.08 0.243 C +ATOM 2203 O ARG A 460 0.213 64.164 40.199 1.00 58.91 -0.271 OA +ATOM 2204 CB ARG A 460 -1.053 61.506 40.808 1.00 59.56 0.036 C +ATOM 2205 CG ARG A 460 -2.121 61.333 39.735 1.00 63.06 0.023 C +ATOM 2206 CD ARG A 460 -3.475 60.970 40.339 1.00 64.28 0.138 C +ATOM 2207 NE ARG A 460 -4.001 62.061 41.152 1.00 67.37 -0.227 N +ATOM 2208 CZ ARG A 460 -4.537 63.173 40.657 1.00 67.68 0.665 C +ATOM 2209 NH1 ARG A 460 -4.629 63.336 39.343 1.00 67.20 -0.235 N +ATOM 2210 NH2 ARG A 460 -4.954 64.135 41.473 1.00 66.43 -0.235 N +ATOM 2211 H ARG A 460 1.033 61.492 42.088 1.00 57.66 0.163 HD +ATOM 2212 HE ARG A 460 -3.962 61.980 42.007 1.00 67.37 0.177 HD +ATOM 2213 HH11 ARG A 460 -4.342 62.723 38.813 1.00 67.20 0.174 HD +ATOM 2214 HH12 ARG A 460 -4.975 64.055 39.022 1.00 67.20 0.174 HD +ATOM 2215 HH21 ARG A 460 -4.878 64.040 42.324 1.00 66.43 0.174 HD +ATOM 2216 HH22 ARG A 460 -5.300 64.853 41.150 1.00 66.43 0.174 HD +ATOM 2217 N PRO A 461 0.575 63.143 38.246 1.00 58.09 -0.337 N +ATOM 2218 CA PRO A 461 0.601 64.416 37.528 1.00 59.87 0.179 C +ATOM 2219 C PRO A 461 -0.769 65.080 37.562 1.00 62.03 0.241 C +ATOM 2220 O PRO A 461 -1.778 64.423 37.830 1.00 61.03 -0.271 OA +ATOM 2221 CB PRO A 461 1.003 64.006 36.114 1.00 58.18 0.037 C +ATOM 2222 CG PRO A 461 1.803 62.756 36.340 1.00 56.68 0.022 C +ATOM 2223 CD PRO A 461 0.986 62.037 37.369 1.00 56.50 0.127 C +ATOM 2224 N GLU A 462 -0.804 66.380 37.290 1.00 64.36 -0.346 N +ATOM 2225 CA GLU A 462 -2.066 67.111 37.282 1.00 65.90 0.177 C +ATOM 2226 C GLU A 462 -2.965 66.563 36.178 1.00 64.75 0.240 C +ATOM 2227 O GLU A 462 -2.556 66.479 35.024 1.00 63.50 -0.271 OA +ATOM 2228 CB GLU A 462 -1.814 68.606 37.055 1.00 68.85 0.045 C +ATOM 2229 CG GLU A 462 -3.083 69.447 36.949 1.00 73.89 0.116 C +ATOM 2230 CD GLU A 462 -2.800 70.936 36.786 1.00 78.06 0.172 C +ATOM 2231 OE1 GLU A 462 -2.056 71.306 35.848 1.00 79.75 -0.648 OA +ATOM 2232 OE2 GLU A 462 -3.328 71.740 37.593 1.00 79.59 -0.648 OA +ATOM 2233 H GLU A 462 -0.111 66.856 37.108 1.00 64.36 0.163 HD +ATOM 2234 N GLY A 463 -4.183 66.174 36.543 1.00 64.90 -0.351 N +ATOM 2235 CA GLY A 463 -5.122 65.650 35.566 1.00 63.36 0.225 C +ATOM 2236 C GLY A 463 -4.941 64.184 35.202 1.00 62.63 0.236 C +ATOM 2237 O GLY A 463 -5.654 63.664 34.341 1.00 61.98 -0.272 OA +ATOM 2238 H GLY A 463 -4.482 66.206 37.349 1.00 64.90 0.163 HD +ATOM 2239 N CYS A 464 -3.994 63.509 35.843 1.00 61.45 -0.346 N +ATOM 2240 CA CYS A 464 -3.751 62.103 35.548 1.00 59.53 0.185 C +ATOM 2241 C CYS A 464 -4.782 61.245 36.258 1.00 59.49 0.244 C +ATOM 2242 O CYS A 464 -4.951 61.337 37.470 1.00 60.73 -0.271 OA +ATOM 2243 CB CYS A 464 -2.343 61.692 35.993 1.00 57.97 0.105 C +ATOM 2244 SG CYS A 464 -1.940 59.958 35.667 1.00 54.12 -0.180 SA +ATOM 2245 H CYS A 464 -3.484 63.844 36.449 1.00 61.45 0.163 HD +ATOM 2246 HG CYS A 464 -2.812 59.256 36.099 1.00 54.12 0.101 HD +ATOM 2247 N PRO A 465 -5.492 60.397 35.512 1.00 59.21 -0.337 N +ATOM 2248 CA PRO A 465 -6.500 59.549 36.154 1.00 59.63 0.179 C +ATOM 2249 C PRO A 465 -5.885 58.606 37.189 1.00 60.00 0.241 C +ATOM 2250 O PRO A 465 -4.760 58.132 37.015 1.00 59.56 -0.271 OA +ATOM 2251 CB PRO A 465 -7.146 58.818 34.976 1.00 59.40 0.037 C +ATOM 2252 CG PRO A 465 -6.054 58.788 33.949 1.00 60.30 0.022 C +ATOM 2253 CD PRO A 465 -5.434 60.156 34.062 1.00 59.28 0.127 C +ATOM 2254 N GLU A 466 -6.625 58.350 38.267 1.00 59.52 -0.345 N +ATOM 2255 CA GLU A 466 -6.166 57.483 39.353 1.00 58.28 0.188 C +ATOM 2256 C GLU A 466 -5.769 56.078 38.902 1.00 56.88 0.242 C +ATOM 2257 O GLU A 466 -4.782 55.529 39.380 1.00 56.05 -0.271 OA +ATOM 2258 CB GLU A 466 -7.239 57.401 40.449 1.00 58.60 0.024 C +ATOM 2259 H GLU A 466 -7.411 58.676 38.390 1.00 59.52 0.163 HD +ATOM 2260 N LYS A 467 -6.538 55.490 37.994 1.00 55.48 -0.345 N +ATOM 2261 CA LYS A 467 -6.215 54.150 37.510 1.00 54.12 0.188 C +ATOM 2262 C LYS A 467 -4.869 54.135 36.782 1.00 52.87 0.242 C +ATOM 2263 O LYS A 467 -4.082 53.198 36.930 1.00 53.79 -0.271 OA +ATOM 2264 CB LYS A 467 -7.323 53.640 36.588 1.00 53.13 0.024 C +ATOM 2265 H LYS A 467 -7.242 55.842 37.648 1.00 55.48 0.163 HD +ATOM 2266 N VAL A 468 -4.606 55.172 35.993 1.00 51.24 -0.346 N +ATOM 2267 CA VAL A 468 -3.350 55.260 35.267 1.00 49.70 0.180 C +ATOM 2268 C VAL A 468 -2.198 55.412 36.255 1.00 48.97 0.241 C +ATOM 2269 O VAL A 468 -1.198 54.706 36.162 1.00 48.17 -0.271 OA +ATOM 2270 CB VAL A 468 -3.361 56.446 34.278 1.00 50.35 0.009 C +ATOM 2271 CG1 VAL A 468 -1.983 56.641 33.664 1.00 49.67 0.012 C +ATOM 2272 CG2 VAL A 468 -4.374 56.179 33.178 1.00 50.37 0.012 C +ATOM 2273 H VAL A 468 -5.142 55.833 35.866 1.00 51.24 0.163 HD +ATOM 2274 N TYR A 469 -2.351 56.318 37.216 1.00 47.77 -0.346 N +ATOM 2275 CA TYR A 469 -1.313 56.541 38.206 1.00 47.02 0.180 C +ATOM 2276 C TYR A 469 -1.030 55.284 39.021 1.00 48.35 0.241 C +ATOM 2277 O TYR A 469 0.125 54.991 39.341 1.00 47.82 -0.271 OA +ATOM 2278 CB TYR A 469 -1.703 57.668 39.155 1.00 46.51 0.073 C +ATOM 2279 CG TYR A 469 -0.601 58.009 40.124 1.00 47.34 -0.056 A +ATOM 2280 CD1 TYR A 469 0.636 58.455 39.658 1.00 47.16 0.010 A +ATOM 2281 CD2 TYR A 469 -0.781 57.885 41.502 1.00 46.88 0.010 A +ATOM 2282 CE1 TYR A 469 1.671 58.768 40.528 1.00 47.58 0.037 A +ATOM 2283 CE2 TYR A 469 0.255 58.200 42.392 1.00 48.67 0.037 A +ATOM 2284 CZ TYR A 469 1.480 58.641 41.891 1.00 48.49 0.065 A +ATOM 2285 OH TYR A 469 2.519 58.942 42.734 1.00 47.89 -0.361 OA +ATOM 2286 H TYR A 469 -3.049 56.812 37.309 1.00 47.77 0.163 HD +ATOM 2287 HH TYR A 469 3.229 59.013 42.290 1.00 47.89 0.217 HD +ATOM 2288 N GLU A 470 -2.081 54.543 39.360 1.00 49.27 -0.345 N +ATOM 2289 CA GLU A 470 -1.922 53.319 40.143 1.00 51.00 0.188 C +ATOM 2290 C GLU A 470 -1.096 52.321 39.350 1.00 51.21 0.242 C +ATOM 2291 O GLU A 470 -0.383 51.502 39.922 1.00 51.06 -0.271 OA +ATOM 2292 CB GLU A 470 -3.293 52.717 40.496 1.00 50.90 0.024 C +ATOM 2293 H GLU A 470 -2.893 54.730 39.148 1.00 49.27 0.163 HD +ATOM 2294 N LEU A 471 -1.193 52.404 38.026 1.00 53.23 -0.346 N +ATOM 2295 CA LEU A 471 -0.448 51.513 37.142 1.00 53.55 0.177 C +ATOM 2296 C LEU A 471 1.014 51.958 37.138 1.00 52.09 0.241 C +ATOM 2297 O LEU A 471 1.934 51.144 37.115 1.00 50.74 -0.271 OA +ATOM 2298 CB LEU A 471 -1.014 51.588 35.728 1.00 56.49 0.038 C +ATOM 2299 CG LEU A 471 -0.645 50.411 34.831 1.00 57.97 -0.020 C +ATOM 2300 CD1 LEU A 471 -1.546 49.221 35.150 1.00 57.31 0.009 C +ATOM 2301 CD2 LEU A 471 -0.802 50.816 33.395 1.00 58.02 0.009 C +ATOM 2302 H LEU A 471 -1.689 52.975 37.617 1.00 53.23 0.163 HD +ATOM 2303 N MET A 472 1.208 53.269 37.147 1.00 51.20 -0.346 N +ATOM 2304 CA MET A 472 2.540 53.859 37.185 1.00 51.58 0.177 C +ATOM 2305 C MET A 472 3.250 53.325 38.437 1.00 51.34 0.241 C +ATOM 2306 O MET A 472 4.424 52.934 38.407 1.00 51.00 -0.271 OA +ATOM 2307 CB MET A 472 2.414 55.381 37.297 1.00 51.40 0.045 C +ATOM 2308 CG MET A 472 3.012 56.166 36.160 1.00 51.37 0.076 C +ATOM 2309 SD MET A 472 2.675 57.910 36.383 1.00 51.28 -0.173 SA +ATOM 2310 CE MET A 472 1.315 58.143 35.243 1.00 49.57 0.089 C +ATOM 2311 H MET A 472 0.569 53.845 37.131 1.00 51.20 0.163 HD +ATOM 2312 N ARG A 473 2.502 53.326 39.536 1.00 49.91 -0.346 N +ATOM 2313 CA ARG A 473 2.976 52.876 40.837 1.00 49.87 0.176 C +ATOM 2314 C ARG A 473 3.360 51.409 40.840 1.00 48.44 0.241 C +ATOM 2315 O ARG A 473 4.353 51.022 41.454 1.00 47.77 -0.271 OA +ATOM 2316 CB ARG A 473 1.888 53.107 41.883 1.00 52.19 0.036 C +ATOM 2317 CG ARG A 473 2.088 54.301 42.804 1.00 55.99 0.023 C +ATOM 2318 CD ARG A 473 3.278 55.174 42.443 1.00 57.38 0.138 C +ATOM 2319 NE ARG A 473 3.330 56.347 43.307 1.00 62.20 -0.227 N +ATOM 2320 CZ ARG A 473 3.447 56.303 44.633 1.00 64.46 0.665 C +ATOM 2321 NH1 ARG A 473 3.534 55.133 45.261 1.00 64.34 -0.235 N +ATOM 2322 NH2 ARG A 473 3.454 57.435 45.334 1.00 63.64 -0.235 N +ATOM 2323 H ARG A 473 1.685 53.595 39.544 1.00 49.91 0.163 HD +ATOM 2324 HE ARG A 473 3.282 57.121 42.935 1.00 62.20 0.177 HD +ATOM 2325 HH11 ARG A 473 3.515 54.401 44.810 1.00 64.34 0.174 HD +ATOM 2326 HH12 ARG A 473 3.609 55.109 46.117 1.00 64.34 0.174 HD +ATOM 2327 HH21 ARG A 473 3.383 58.191 44.930 1.00 63.64 0.174 HD +ATOM 2328 HH22 ARG A 473 3.529 57.410 46.190 1.00 63.64 0.174 HD +ATOM 2329 N ALA A 474 2.560 50.589 40.168 1.00 46.23 -0.346 N +ATOM 2330 CA ALA A 474 2.845 49.167 40.102 1.00 45.01 0.172 C +ATOM 2331 C ALA A 474 4.115 48.937 39.293 1.00 44.88 0.240 C +ATOM 2332 O ALA A 474 4.885 48.019 39.582 1.00 46.70 -0.271 OA +ATOM 2333 CB ALA A 474 1.676 48.427 39.484 1.00 45.66 0.042 C +ATOM 2334 H ALA A 474 1.852 50.836 39.747 1.00 46.23 0.163 HD +ATOM 2335 N CYS A 475 4.341 49.771 38.284 1.00 42.95 -0.345 N +ATOM 2336 CA CYS A 475 5.539 49.648 37.457 1.00 43.98 0.185 C +ATOM 2337 C CYS A 475 6.788 50.035 38.236 1.00 44.34 0.241 C +ATOM 2338 O CYS A 475 7.898 49.641 37.872 1.00 41.49 -0.271 OA +ATOM 2339 CB CYS A 475 5.459 50.555 36.217 1.00 44.37 0.105 C +ATOM 2340 SG CYS A 475 4.261 50.074 34.966 1.00 45.82 -0.180 SA +ATOM 2341 H CYS A 475 3.815 50.414 38.061 1.00 42.95 0.163 HD +ATOM 2342 HG CYS A 475 3.153 50.307 35.362 1.00 45.82 0.101 HD +ATOM 2343 N TRP A 476 6.605 50.823 39.297 1.00 45.79 -0.346 N +ATOM 2344 CA TRP A 476 7.733 51.280 40.094 1.00 46.96 0.181 C +ATOM 2345 C TRP A 476 7.964 50.493 41.385 1.00 50.09 0.241 C +ATOM 2346 O TRP A 476 8.563 51.004 42.335 1.00 50.21 -0.271 OA +ATOM 2347 CB TRP A 476 7.595 52.780 40.396 1.00 43.57 0.075 C +ATOM 2348 CG TRP A 476 7.567 53.644 39.150 1.00 42.09 -0.028 A +ATOM 2349 CD1 TRP A 476 8.146 53.359 37.948 1.00 40.71 0.096 A +ATOM 2350 CD2 TRP A 476 6.964 54.939 39.004 1.00 41.07 -0.002 A +ATOM 2351 NE1 TRP A 476 7.944 54.386 37.066 1.00 41.95 -0.365 N +ATOM 2352 CE2 TRP A 476 7.221 55.376 37.689 1.00 40.81 0.042 A +ATOM 2353 CE3 TRP A 476 6.232 55.777 39.860 1.00 41.45 0.014 A +ATOM 2354 CZ2 TRP A 476 6.777 56.610 37.200 1.00 42.51 0.030 A +ATOM 2355 CZ3 TRP A 476 5.787 57.008 39.378 1.00 41.92 0.001 A +ATOM 2356 CH2 TRP A 476 6.062 57.412 38.058 1.00 43.05 0.002 A +ATOM 2357 H TRP A 476 5.837 51.101 39.568 1.00 45.79 0.163 HD +ATOM 2358 HE1 TRP A 476 8.224 54.409 36.253 1.00 41.95 0.165 HD +ATOM 2359 N GLN A 477 7.492 49.250 41.420 1.00 51.82 -0.346 N +ATOM 2360 CA GLN A 477 7.699 48.409 42.596 1.00 53.34 0.177 C +ATOM 2361 C GLN A 477 9.198 48.150 42.735 1.00 52.47 0.241 C +ATOM 2362 O GLN A 477 9.872 47.841 41.753 1.00 51.85 -0.271 OA +ATOM 2363 CB GLN A 477 6.958 47.077 42.440 1.00 55.37 0.044 C +ATOM 2364 CG GLN A 477 5.460 47.190 42.578 1.00 57.54 0.105 C +ATOM 2365 CD GLN A 477 5.053 47.641 43.959 1.00 60.65 0.215 C +ATOM 2366 OE1 GLN A 477 5.326 46.961 44.947 1.00 61.92 -0.274 OA +ATOM 2367 NE2 GLN A 477 4.399 48.797 44.041 1.00 63.50 -0.370 N +ATOM 2368 H GLN A 477 7.054 48.877 40.781 1.00 51.82 0.163 HD +ATOM 2369 1HE2 GLN A 477 4.226 49.245 43.327 1.00 63.50 0.159 HD +ATOM 2370 2HE2 GLN A 477 4.149 49.096 44.808 1.00 63.50 0.159 HD +ATOM 2371 N TRP A 478 9.716 48.279 43.952 1.00 52.75 -0.346 N +ATOM 2372 CA TRP A 478 11.142 48.070 44.185 1.00 53.81 0.181 C +ATOM 2373 C TRP A 478 11.609 46.691 43.724 1.00 53.59 0.241 C +ATOM 2374 O TRP A 478 12.664 46.548 43.111 1.00 52.39 -0.271 OA +ATOM 2375 CB TRP A 478 11.481 48.264 45.665 1.00 51.80 0.075 C +ATOM 2376 CG TRP A 478 12.957 48.191 45.915 1.00 54.01 -0.028 A +ATOM 2377 CD1 TRP A 478 13.676 47.088 46.294 1.00 53.33 0.096 A +ATOM 2378 CD2 TRP A 478 13.902 49.247 45.718 1.00 54.29 -0.002 A +ATOM 2379 NE1 TRP A 478 15.018 47.395 46.344 1.00 54.82 -0.365 N +ATOM 2380 CE2 TRP A 478 15.192 48.714 45.996 1.00 55.27 0.042 A +ATOM 2381 CE3 TRP A 478 13.808 50.591 45.333 1.00 52.07 0.014 A +ATOM 2382 CZ2 TRP A 478 16.358 49.480 45.901 1.00 54.65 0.030 A +ATOM 2383 CZ3 TRP A 478 14.968 51.353 45.236 1.00 53.34 0.001 A +ATOM 2384 CH2 TRP A 478 16.229 50.793 45.519 1.00 53.19 0.002 A +ATOM 2385 H TRP A 478 9.263 48.486 44.653 1.00 52.75 0.163 HD +ATOM 2386 HE1 TRP A 478 15.647 46.849 46.559 1.00 54.82 0.165 HD +ATOM 2387 N ASN A 479 10.818 45.677 44.034 1.00 55.02 -0.346 N +ATOM 2388 CA ASN A 479 11.154 44.319 43.637 1.00 56.72 0.184 C +ATOM 2389 C ASN A 479 10.584 44.070 42.232 1.00 54.99 0.243 C +ATOM 2390 O ASN A 479 9.366 44.113 42.034 1.00 54.17 -0.271 OA +ATOM 2391 CB ASN A 479 10.557 43.333 44.645 1.00 58.79 0.121 C +ATOM 2392 CG ASN A 479 10.895 41.894 44.322 1.00 62.14 0.151 C +ATOM 2393 OD1 ASN A 479 11.832 41.688 43.397 1.00 64.99 -0.178 OA +ATOM 2394 ND2 ASN A 479 10.323 40.975 44.905 1.00 63.54 -0.381 N +ATOM 2395 H ASN A 479 10.082 45.752 44.473 1.00 55.02 0.163 HD +ATOM 2396 1HD2 ASN A 479 9.723 41.148 45.496 1.00 63.54 0.158 HD +ATOM 2397 2HD2 ASN A 479 10.523 40.159 44.721 1.00 63.54 0.158 HD +ATOM 2398 N PRO A 480 11.456 43.822 41.241 1.00 54.02 -0.337 N +ATOM 2399 CA PRO A 480 11.019 43.575 39.863 1.00 54.93 0.179 C +ATOM 2400 C PRO A 480 9.958 42.489 39.684 1.00 56.62 0.241 C +ATOM 2401 O PRO A 480 9.116 42.580 38.789 1.00 56.95 -0.271 OA +ATOM 2402 CB PRO A 480 12.327 43.260 39.124 1.00 54.41 0.037 C +ATOM 2403 CG PRO A 480 13.298 42.908 40.202 1.00 53.58 0.022 C +ATOM 2404 CD PRO A 480 12.925 43.817 41.329 1.00 54.52 0.127 C +ATOM 2405 N SER A 481 9.982 41.470 40.536 1.00 57.30 -0.344 N +ATOM 2406 CA SER A 481 9.003 40.399 40.433 1.00 57.81 0.200 C +ATOM 2407 C SER A 481 7.606 40.879 40.818 1.00 57.42 0.243 C +ATOM 2408 O SER A 481 6.606 40.267 40.436 1.00 56.63 -0.271 OA +ATOM 2409 CB SER A 481 9.419 39.206 41.309 1.00 60.02 0.199 C +ATOM 2410 OG SER A 481 9.535 39.571 42.677 1.00 61.75 -0.398 OA +ATOM 2411 H SER A 481 10.551 41.381 41.174 1.00 57.30 0.163 HD +ATOM 2412 HG SER A 481 9.762 38.900 43.128 1.00 61.75 0.209 HD +ATOM 2413 N ASP A 482 7.533 41.978 41.562 1.00 56.85 -0.345 N +ATOM 2414 CA ASP A 482 6.240 42.521 41.972 1.00 57.35 0.186 C +ATOM 2415 C ASP A 482 5.649 43.438 40.908 1.00 57.13 0.241 C +ATOM 2416 O ASP A 482 4.494 43.866 41.013 1.00 56.46 -0.271 OA +ATOM 2417 CB ASP A 482 6.362 43.311 43.277 1.00 59.22 0.147 C +ATOM 2418 CG ASP A 482 6.697 42.435 44.462 1.00 62.35 0.175 C +ATOM 2419 OD1 ASP A 482 6.026 41.396 44.649 1.00 62.24 -0.648 OA +ATOM 2420 OD2 ASP A 482 7.631 42.793 45.214 1.00 65.48 -0.648 OA +ATOM 2421 H ASP A 482 8.215 42.423 41.839 1.00 56.85 0.163 HD +ATOM 2422 N ARG A 483 6.443 43.754 39.890 1.00 54.95 -0.346 N +ATOM 2423 CA ARG A 483 5.966 44.631 38.827 1.00 55.04 0.176 C +ATOM 2424 C ARG A 483 5.101 43.848 37.859 1.00 55.03 0.243 C +ATOM 2425 O ARG A 483 5.388 42.691 37.549 1.00 56.17 -0.271 OA +ATOM 2426 CB ARG A 483 7.142 45.257 38.075 1.00 52.66 0.036 C +ATOM 2427 CG ARG A 483 8.008 46.156 38.939 1.00 51.53 0.023 C +ATOM 2428 CD ARG A 483 9.297 46.512 38.227 1.00 51.05 0.138 C +ATOM 2429 NE ARG A 483 10.332 46.896 39.180 1.00 51.57 -0.227 N +ATOM 2430 CZ ARG A 483 11.633 46.867 38.922 1.00 49.55 0.665 C +ATOM 2431 NH1 ARG A 483 12.068 46.476 37.735 1.00 48.77 -0.235 N +ATOM 2432 NH2 ARG A 483 12.499 47.215 39.859 1.00 49.35 -0.235 N +ATOM 2433 H ARG A 483 7.251 43.475 39.796 1.00 54.95 0.163 HD +ATOM 2434 HE ARG A 483 10.083 47.158 39.960 1.00 51.57 0.177 HD +ATOM 2435 HH11 ARG A 483 11.507 46.240 37.128 1.00 48.77 0.174 HD +ATOM 2436 HH12 ARG A 483 12.912 46.458 37.571 1.00 48.77 0.174 HD +ATOM 2437 HH21 ARG A 483 12.219 47.460 40.634 1.00 49.35 0.174 HD +ATOM 2438 HH22 ARG A 483 13.343 47.197 39.693 1.00 49.35 0.174 HD +ATOM 2439 N PRO A 484 4.017 44.462 37.374 1.00 53.98 -0.337 N +ATOM 2440 CA PRO A 484 3.168 43.727 36.436 1.00 53.07 0.179 C +ATOM 2441 C PRO A 484 3.891 43.445 35.126 1.00 52.32 0.241 C +ATOM 2442 O PRO A 484 4.900 44.074 34.822 1.00 52.78 -0.271 OA +ATOM 2443 CB PRO A 484 1.964 44.652 36.257 1.00 53.71 0.037 C +ATOM 2444 CG PRO A 484 2.541 46.023 36.506 1.00 54.61 0.022 C +ATOM 2445 CD PRO A 484 3.465 45.795 37.674 1.00 52.80 0.127 C +ATOM 2446 N SER A 485 3.386 42.478 34.365 1.00 51.29 -0.344 N +ATOM 2447 CA SER A 485 3.971 42.149 33.070 1.00 50.50 0.200 C +ATOM 2448 C SER A 485 3.315 43.074 32.050 1.00 49.18 0.243 C +ATOM 2449 O SER A 485 2.281 43.691 32.336 1.00 48.55 -0.271 OA +ATOM 2450 CB SER A 485 3.671 40.696 32.708 1.00 51.74 0.199 C +ATOM 2451 OG SER A 485 2.271 40.476 32.687 1.00 54.88 -0.398 OA +ATOM 2452 H SER A 485 2.704 42.000 34.581 1.00 51.29 0.163 HD +ATOM 2453 HG SER A 485 2.116 39.675 32.486 1.00 54.88 0.209 HD +ATOM 2454 N PHE A 486 3.897 43.184 30.865 1.00 47.55 -0.346 N +ATOM 2455 CA PHE A 486 3.300 44.060 29.864 1.00 47.73 0.180 C +ATOM 2456 C PHE A 486 1.956 43.522 29.370 1.00 47.91 0.241 C +ATOM 2457 O PHE A 486 1.101 44.284 28.919 1.00 47.68 -0.271 OA +ATOM 2458 CB PHE A 486 4.264 44.269 28.698 1.00 45.75 0.073 C +ATOM 2459 CG PHE A 486 5.343 45.281 28.979 1.00 43.18 -0.056 A +ATOM 2460 CD1 PHE A 486 5.019 46.618 29.172 1.00 41.09 0.007 A +ATOM 2461 CD2 PHE A 486 6.680 44.903 29.021 1.00 41.89 0.007 A +ATOM 2462 CE1 PHE A 486 6.003 47.566 29.400 1.00 40.12 0.001 A +ATOM 2463 CE2 PHE A 486 7.687 45.845 29.252 1.00 42.45 0.001 A +ATOM 2464 CZ PHE A 486 7.347 47.183 29.440 1.00 40.94 0.000 A +ATOM 2465 H PHE A 486 4.614 42.776 30.623 1.00 47.55 0.163 HD +ATOM 2466 N ALA A 487 1.764 42.211 29.471 1.00 49.46 -0.346 N +ATOM 2467 CA ALA A 487 0.503 41.596 29.056 1.00 51.93 0.172 C +ATOM 2468 C ALA A 487 -0.648 42.137 29.908 1.00 52.17 0.240 C +ATOM 2469 O ALA A 487 -1.694 42.518 29.384 1.00 52.81 -0.271 OA +ATOM 2470 CB ALA A 487 0.580 40.078 29.186 1.00 49.71 0.042 C +ATOM 2471 H ALA A 487 2.349 41.659 29.776 1.00 49.46 0.163 HD +ATOM 2472 N GLU A 488 -0.457 42.182 31.220 1.00 53.07 -0.346 N +ATOM 2473 CA GLU A 488 -1.505 42.694 32.089 1.00 55.42 0.177 C +ATOM 2474 C GLU A 488 -1.620 44.205 32.003 1.00 54.22 0.241 C +ATOM 2475 O GLU A 488 -2.701 44.759 32.190 1.00 53.68 -0.271 OA +ATOM 2476 CB GLU A 488 -1.280 42.246 33.544 1.00 59.13 0.045 C +ATOM 2477 CG GLU A 488 0.163 42.023 33.914 1.00 66.29 0.116 C +ATOM 2478 CD GLU A 488 0.322 41.291 35.237 1.00 69.69 0.172 C +ATOM 2479 OE1 GLU A 488 -0.065 41.852 36.286 1.00 72.17 -0.648 OA +ATOM 2480 OE2 GLU A 488 0.834 40.151 35.225 1.00 71.64 -0.648 OA +ATOM 2481 H GLU A 488 0.259 41.926 31.621 1.00 53.07 0.163 HD +ATOM 2482 N ILE A 489 -0.510 44.876 31.709 1.00 53.26 -0.346 N +ATOM 2483 CA ILE A 489 -0.528 46.330 31.579 1.00 50.39 0.180 C +ATOM 2484 C ILE A 489 -1.351 46.677 30.342 1.00 49.81 0.241 C +ATOM 2485 O ILE A 489 -2.176 47.592 30.356 1.00 47.65 -0.271 OA +ATOM 2486 CB ILE A 489 0.895 46.897 31.405 1.00 48.99 0.013 C +ATOM 2487 CG1 ILE A 489 1.651 46.813 32.727 1.00 47.28 0.002 C +ATOM 2488 CG2 ILE A 489 0.830 48.325 30.903 1.00 47.55 0.012 C +ATOM 2489 CD1 ILE A 489 3.098 47.222 32.622 1.00 44.46 0.005 C +ATOM 2490 H ILE A 489 0.259 44.512 31.582 1.00 53.26 0.163 HD +ATOM 2491 N HIS A 490 -1.115 45.937 29.268 1.00 50.76 -0.346 N +ATOM 2492 CA HIS A 490 -1.841 46.165 28.026 1.00 52.67 0.182 C +ATOM 2493 C HIS A 490 -3.328 45.905 28.226 1.00 52.44 0.241 C +ATOM 2494 O HIS A 490 -4.163 46.686 27.773 1.00 51.99 -0.271 OA +ATOM 2495 CB HIS A 490 -1.314 45.267 26.913 1.00 52.96 0.093 C +ATOM 2496 CG HIS A 490 -2.047 45.430 25.622 1.00 54.67 0.030 A +ATOM 2497 ND1 HIS A 490 -2.002 46.592 24.884 1.00 55.42 -0.353 N +ATOM 2498 CD2 HIS A 490 -2.879 44.595 24.956 1.00 56.03 0.143 A +ATOM 2499 CE1 HIS A 490 -2.775 46.467 23.820 1.00 55.62 0.207 A +ATOM 2500 NE2 HIS A 490 -3.319 45.264 23.841 1.00 56.42 -0.254 NA +ATOM 2501 H HIS A 490 -0.540 45.299 29.236 1.00 50.76 0.163 HD +ATOM 2502 HD1 HIS A 490 -1.542 47.290 25.085 1.00 55.42 0.166 HD +ATOM 2503 N GLN A 491 -3.660 44.807 28.899 1.00 53.12 -0.345 N +ATOM 2504 CA GLN A 491 -5.063 44.495 29.169 1.00 53.92 0.188 C +ATOM 2505 C GLN A 491 -5.703 45.609 29.998 1.00 53.84 0.242 C +ATOM 2506 O GLN A 491 -6.824 46.032 29.717 1.00 54.40 -0.271 OA +ATOM 2507 CB GLN A 491 -5.184 43.166 29.902 1.00 53.40 0.024 C +ATOM 2508 H GLN A 491 -3.096 44.235 29.206 1.00 53.12 0.163 HD +ATOM 2509 N ALA A 492 -4.988 46.088 31.015 1.00 54.60 -0.346 N +ATOM 2510 CA ALA A 492 -5.512 47.153 31.864 1.00 55.26 0.172 C +ATOM 2511 C ALA A 492 -5.861 48.367 31.022 1.00 56.38 0.240 C +ATOM 2512 O ALA A 492 -6.906 48.982 31.218 1.00 58.20 -0.271 OA +ATOM 2513 CB ALA A 492 -4.496 47.529 32.937 1.00 53.08 0.042 C +ATOM 2514 H ALA A 492 -4.202 45.811 31.228 1.00 54.60 0.163 HD +ATOM 2515 N PHE A 493 -4.990 48.712 30.077 1.00 57.89 -0.346 N +ATOM 2516 CA PHE A 493 -5.236 49.866 29.221 1.00 58.79 0.180 C +ATOM 2517 C PHE A 493 -6.385 49.656 28.247 1.00 60.49 0.241 C +ATOM 2518 O PHE A 493 -7.207 50.548 28.071 1.00 61.00 -0.271 OA +ATOM 2519 CB PHE A 493 -3.969 50.248 28.454 1.00 58.69 0.073 C +ATOM 2520 CG PHE A 493 -3.062 51.157 29.216 1.00 56.60 -0.056 A +ATOM 2521 CD1 PHE A 493 -3.472 52.430 29.554 1.00 56.12 0.007 A +ATOM 2522 CD2 PHE A 493 -1.814 50.725 29.632 1.00 56.46 0.007 A +ATOM 2523 CE1 PHE A 493 -2.651 53.265 30.300 1.00 57.28 0.001 A +ATOM 2524 CE2 PHE A 493 -0.996 51.551 30.374 1.00 56.60 0.001 A +ATOM 2525 CZ PHE A 493 -1.414 52.822 30.711 1.00 56.62 0.000 A +ATOM 2526 H PHE A 493 -4.256 48.294 29.917 1.00 57.89 0.163 HD +ATOM 2527 N GLU A 494 -6.446 48.496 27.601 1.00 61.95 -0.346 N +ATOM 2528 CA GLU A 494 -7.535 48.243 26.669 1.00 64.91 0.177 C +ATOM 2529 C GLU A 494 -8.841 48.446 27.413 1.00 65.53 0.241 C +ATOM 2530 O GLU A 494 -9.695 49.224 26.996 1.00 64.38 -0.271 OA +ATOM 2531 CB GLU A 494 -7.485 46.816 26.131 1.00 67.73 0.045 C +ATOM 2532 CG GLU A 494 -6.395 46.561 25.120 1.00 71.90 0.116 C +ATOM 2533 CD GLU A 494 -6.506 45.179 24.511 1.00 76.12 0.172 C +ATOM 2534 OE1 GLU A 494 -6.575 44.192 25.282 1.00 78.16 -0.648 OA +ATOM 2535 OE2 GLU A 494 -6.525 45.077 23.265 1.00 77.38 -0.648 OA +ATOM 2536 H GLU A 494 -5.879 47.855 27.686 1.00 61.95 0.163 HD +ATOM 2537 N THR A 495 -8.985 47.736 28.526 1.00 66.37 -0.344 N +ATOM 2538 CA THR A 495 -10.185 47.843 29.336 1.00 67.39 0.205 C +ATOM 2539 C THR A 495 -10.471 49.316 29.595 1.00 69.26 0.243 C +ATOM 2540 O THR A 495 -11.540 49.840 29.273 1.00 68.79 -0.271 OA +ATOM 2541 CB THR A 495 -10.001 47.138 30.692 1.00 67.11 0.146 C +ATOM 2542 OG1 THR A 495 -9.877 45.726 30.487 1.00 64.92 -0.393 OA +ATOM 2543 CG2 THR A 495 -11.185 47.424 31.605 1.00 67.21 0.042 C +ATOM 2544 H THR A 495 -8.397 47.186 28.828 1.00 66.37 0.163 HD +ATOM 2545 HG1 THR A 495 -9.090 45.544 30.255 1.00 64.92 0.210 HD +ATOM 2546 N MET A 496 -9.486 49.975 30.183 1.00 70.48 -0.346 N +ATOM 2547 CA MET A 496 -9.584 51.377 30.515 1.00 72.06 0.177 C +ATOM 2548 C MET A 496 -9.918 52.191 29.269 1.00 73.93 0.241 C +ATOM 2549 O MET A 496 -10.586 53.224 29.347 1.00 74.19 -0.271 OA +ATOM 2550 CB MET A 496 -8.254 51.814 31.119 1.00 70.74 0.045 C +ATOM 2551 CG MET A 496 -8.268 53.128 31.840 1.00 69.50 0.076 C +ATOM 2552 SD MET A 496 -6.954 53.109 33.054 1.00 70.45 -0.173 SA +ATOM 2553 CE MET A 496 -5.542 52.993 32.023 1.00 71.50 0.089 C +ATOM 2554 H MET A 496 -8.736 49.615 30.401 1.00 70.48 0.163 HD +ATOM 2555 N PHE A 497 -9.469 51.711 28.113 1.00 76.39 -0.346 N +ATOM 2556 CA PHE A 497 -9.728 52.421 26.867 1.00 78.51 0.180 C +ATOM 2557 C PHE A 497 -11.222 52.482 26.591 1.00 80.00 0.241 C +ATOM 2558 O PHE A 497 -11.656 53.107 25.627 1.00 80.73 -0.271 OA +ATOM 2559 CB PHE A 497 -8.992 51.764 25.694 1.00 77.30 0.073 C +ATOM 2560 CG PHE A 497 -8.889 52.645 24.483 1.00 75.26 -0.056 A +ATOM 2561 CD1 PHE A 497 -8.326 53.910 24.587 1.00 73.03 0.007 A +ATOM 2562 CD2 PHE A 497 -9.374 52.223 23.248 1.00 75.22 0.007 A +ATOM 2563 CE1 PHE A 497 -8.251 54.749 23.481 1.00 73.27 0.001 A +ATOM 2564 CE2 PHE A 497 -9.304 53.054 22.132 1.00 75.21 0.001 A +ATOM 2565 CZ PHE A 497 -8.740 54.323 22.248 1.00 74.83 0.000 A +ATOM 2566 H PHE A 497 -9.017 50.984 28.029 1.00 76.39 0.163 HD +ATOM 2567 N GLN A 498 -12.005 51.821 27.440 1.00 82.65 -0.345 N +ATOM 2568 CA GLN A 498 -13.459 51.848 27.319 1.00 83.69 0.188 C +ATOM 2569 C GLN A 498 -13.830 53.253 27.778 1.00 84.42 0.242 C +ATOM 2570 O GLN A 498 -13.228 53.773 28.721 1.00 84.42 -0.271 OA +ATOM 2571 CB GLN A 498 -14.091 50.807 28.237 1.00 83.83 0.024 C +ATOM 2572 H GLN A 498 -11.711 51.349 28.096 1.00 82.65 0.163 HD +ATOM 2573 N GLU A 499 -14.808 53.869 27.123 1.00 85.39 -0.347 N +ATOM 2574 CA GLU A 499 -15.206 55.233 27.465 1.00 85.86 0.163 C +ATOM 2575 C GLU A 499 -14.088 56.187 27.012 1.00 85.54 0.219 C +ATOM 2576 O GLU A 499 -13.405 56.771 27.885 1.00 85.21 -0.287 OA +ATOM 2577 CB GLU A 499 -15.435 55.382 28.980 1.00 86.36 0.044 C +ATOM 2578 CG GLU A 499 -16.854 55.784 29.370 1.00 87.39 0.116 C +ATOM 2579 CD GLU A 499 -17.743 54.590 29.672 1.00 88.29 0.172 C +ATOM 2580 OE1 GLU A 499 -17.551 53.964 30.738 1.00 89.34 -0.648 OA +ATOM 2581 OE2 GLU A 499 -18.627 54.272 28.849 1.00 87.77 -0.648 OA +ATOM 2582 H GLU A 499 -15.254 53.517 26.478 1.00 85.39 0.163 HD