Mercurial > repos > bgruening > autodock_vina
changeset 7:7b2f205b3f68 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
| author | bgruening |
|---|---|
| date | Wed, 02 Oct 2019 12:49:30 -0400 |
| parents | 0ae768a0e5c0 |
| children | 7a871df65202 |
| files | docking.xml test-data/3u1i_for_DM.pdbqt test-data/NuBBE_1_obabel_3D.pdbqt test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.log test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.pdbqt test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.sdf test-data/box.txt test-data/config_complexo_dm.txt test-data/input_ligand.pdbqt test-data/input_ligands.sdf test-data/ligand1_docked.sdf test-data/ligand2_docked.sdf test-data/ligand3_docked.sdf test-data/ligand4_docked.sdf test-data/ligand5_docked.sdf test-data/ligand_params.sdf test-data/protein.pdbqt |
| diffstat | 17 files changed, 5953 insertions(+), 5077 deletions(-) [+] |
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--- a/docking.xml Wed Jun 19 06:43:41 2019 -0400 +++ b/docking.xml Wed Oct 02 12:49:30 2019 -0400 @@ -1,56 +1,50 @@ -<tool id="docking" name="Docking" version="0.2.1"> +<tool id="docking" name="VINA Docking" version="0.3.0"> <description>tool to perform protein-ligand docking with Autodock Vina</description> <requirements> <requirement type="package" version="1.1.2">autodock-vina</requirement> <requirement type="package" version="2.4.1">openbabel</requirement> + <requirement type="package" version="20190722">parallel</requirement> </requirements> - <stdio> - <exit_code range="1" /> - </stdio> - <command><![CDATA[ + <command detect_errors="exit_code"><![CDATA[ + #if $ligands.is_of_type("sdf") + obabel -isdf '$ligands' -O ligand.pdbqt -m -p $ph_value && + #else + ln -s '$ligands' ligand1.pdbqt && + #end if + mkdir output && + ls ligand*.pdbqt | parallel --will-cite -j \${GALAXY_SLOTS:-1} $'OUTNAME={.}_docked && vina + --receptor \'$receptor\' + --ligand {} + --out ./\${OUTNAME}.pdbqt + --log ./\${OUTNAME}.log + --cpu 1 #if $config_params.config_params == 'vals': - vina - --center_x '$config_params.center_x' - --center_y '$config_params.center_y' - --center_z '$config_params.center_z' - --size_x '$config_params.size_x' - --size_y '$config_params.size_y' - --size_z '$config_params.size_z' - --exhaustiveness '$config_params.exh' - --num_modes 9999 - --energy_range 9999 - --receptor '$receptor' - --ligand '$ligand' - --out './output1.dat' - --log './output2.dat' - --cpu \${GALAXY_SLOTS:-1} - #if $config_params.seed.seed == 'true': - --seed '$config_params.seed.seed_value' - #end if - #end if - #if $config_params.config_params == 'file': - vina - --config '$config_params.box' - --receptor '$receptor' - --ligand '$ligand' - --out './output1.dat' - --log './output2.dat' - --cpu \${GALAXY_SLOTS:-1} + --center_x $config_params.center_x + --center_y $config_params.center_y + --center_z $config_params.center_z + --size_x $config_params.size_x + --size_y $config_params.size_y + --size_z $config_params.size_z #if $config_params.exh != "": --exhaustiveness $config_params.exh #end if + #if $config_params.seed.seed == 'true': + --seed $config_params.seed.seed_value + #end if + #else if $config_params.config_params == 'file': + --config $config_params.box + #if $config_params.exh != "": + --exhaustiveness $config_params.exh + #end if #end if - #if $output_format == 'sdf': - && python '$__tool_directory__/convert_pdbqt_to_sdf.py' './output1.dat' '$sdf_output' - #else - && mv ./output1.dat '$file_output1' - && mv ./output2.dat '$file_output2' - #end if + && python \'$__tool_directory__/convert_pdbqt_to_sdf.py\' ./\${OUTNAME}.pdbqt output/\${OUTNAME}.sdf' ]]></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="ligand" format="pdbqt" label="Ligand" help="Select a ligand (PDBQT format). This can be prepared using the ligand preparation tool." /> + <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 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."/> <conditional name="config_params"> <param name="config_params" type="select" label="Specify parameters"> <option value="file">Upload a config file to specify parameters</option> @@ -63,7 +57,8 @@ <param type="float" name="size_x" label="x size" help="Length of the binding site (Å) in the x direction." value="0"/> <param type="float" name="size_y" label="y size" help="Length of the binding site (Å) in the y direction." value="0"/> <param type="float" name="size_z" label="z size" help="Length of the binding site (Å) in the z direction." value="0"/> - <param type="integer" name="exh" label="Exhaustiveness" help="The number of poses to return from the docking job" value="10"/> + <param type="integer" name="exh" label="Exhaustiveness" optional="true" + help="Exhaustiveness of global search (optional - if not specified a default of 8 is used)"/> <conditional name="seed"> <param name="seed" type="boolean" label="Specify random seed for simulation reproducibility?"/> <when value="true"> @@ -74,60 +69,58 @@ </when> <when value="file"> <param type="data" name="box" format="txt" label="Box configuration" help="Text file with the box configurations" /> - <param type="integer" name="exh" label="Exhaustiveness" help="The number of poses to return from the docking job (optional, will override any value specified in the config file)" optional="true"/> + <param type="integer" name="exh" label="Exhaustiveness" optional="true" + 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> - <param type="select" name="output_format" label="Output format" help="Select a format for the output files"> - <option value="pdbqt" selected="true">PDBQT (and separate log file with binding scores)</option> - <option value="sdf">SDF</option> - </param> </inputs> <outputs> - <data name="file_output1" format="pdbqt"> - <filter>output_format == 'pdbqt'</filter> - </data> - <data name="file_output2" format="txt"> - <filter>output_format == 'pdbqt'</filter> - </data> - <data name="sdf_output" format="sdf"> - <filter>output_format == 'sdf'</filter> - </data> + <collection name="sdf_outputs" type="list" label="Docked ligands for ${on_string}" > + <discover_datasets pattern="__name_and_ext__" directory="output" visible="false" /> + </collection> </outputs> <tests> - <test expect_num_outputs="2"> - <param name="receptor" value="3u1i_for_DM.pdbqt"/> - <param name="ligand" value="NuBBE_1_obabel_3D.pdbqt"/> + + <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"/> + <!-- we check only the first 2 --> + </output_collection> + </test> + + <test> + <param name="receptor" value="protein.pdbqt"/> + <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="ligand1_docked.sdf" lines_diff="20"/> + </output_collection> + </test> + + <!-- TODO - this should be able to use the same output as the previous test but there is inconsistency in + how the parameters are handled that needs to be resolved so we use a different output file to compare to. --> + <test> + <param name="receptor" value="protein.pdbqt"/> + <param name="ligands" value="input_ligand.pdbqt"/> <param name="config_params" value="vals"/> - <param name="center_x" value="70.92" /> - <param name="center_y" value="70.57" /> - <param name="center_z" value="36.86" /> - <param name="size_x" value="20.00" /> - <param name="size_y" value="18.40" /> - <param name="size_z" value="23.60" /> + <param name="center_x" value="36.454" /> + <param name="center_y" value="-43.608000000000004" /> + <param name="center_z" value="75.176" /> + <param name="size_x" value="18.768" /> + <param name="size_y" value="10.205999999999996" /> + <param name="size_z" value="15.521999999999991" /> <param name="seed" value="true" /> <param name="seed_value" value="1" /> - <param name="exhaustiveness" value="10" /> - <param name="output_format" value="pdbqt" /> - <output name="file_output1" file="NuBBE_1_obabel_3D_-_3u1i_for_DM.pdbqt"/> - <output name="file_output2" file="NuBBE_1_obabel_3D_-_3u1i_for_DM.log"/> + <param name="exh" value="10" /> + <output_collection name="sdf_outputs" type="list" count="1"> + <element name="ligand1_docked" file="ligand_params.sdf" lines_diff="20"/> + </output_collection> </test> - <test expect_num_outputs="2"> - <param name="receptor" value="3u1i_for_DM.pdbqt"/> - <param name="ligand" value="NuBBE_1_obabel_3D.pdbqt"/> - <param name="config_params" value="file"/> - <param name="box" value="config_complexo_dm.txt"/> - <param name="output_format" value="pdbqt" /> - <output name="file_output1" file="NuBBE_1_obabel_3D_-_3u1i_for_DM.pdbqt"/> - <output name="file_output2" file="NuBBE_1_obabel_3D_-_3u1i_for_DM.log"/> - </test> - <test expect_num_outputs="1"> - <param name="receptor" value="3u1i_for_DM.pdbqt"/> - <param name="ligand" value="NuBBE_1_obabel_3D.pdbqt"/> - <param name="config_params" value="file"/> - <param name="box" value="config_complexo_dm.txt"/> - <param name="output_format" value="sdf" /> - <output name="sdf_output" file="NuBBE_1_obabel_3D_-_3u1i_for_DM.sdf" lines_diff="40"/> - </test> + </tests> <help><![CDATA[ @@ -139,11 +132,22 @@ **Inputs** -The first two inputs required are files (in the pdbqt format) describing the receptor and ligand respectively. These files are produced by the receptor and ligand preparation tools. +The first two inputs required are files describing the receptor (in the pdbqt format) and ligands (in SDF of PDBQT format) respectively. +These files are produced by the receptor and ligand preparation tools. +If using PDBQT format for the ligands only a single ligand can be specified. If using SDF you can include multiple ligands +and those ligands are converted to individual PDBQT format files using openbabel as the first step of tool execution. +You can specify the pH for protonation by openbabel -In addition, parameters for docking must be defined. The Cartesian coordinates of the center of the binding site should be provided, along with the size of the binding site along each dimension. Effectively, this defines a cuboidal volume in which docking is performed. Alternatively, a config file can be uploaded containing this information - such a file can be generated from the box parameter calculation file. +VINA will dock each of the ligands in the SDF file sequentially. If there are a large number of ligands then first split +them into a collection of smaller files e.g. using the splitter tool. This allows each split chunk of molecules to be docked +as a separate task. The optimal size of the chunk will depend on the number of ligands and the capacity of the execution +environment. -A format for the output should also be selected: the available options are PDBQT or SDF. +In addition, parameters for docking must be defined. The Cartesian coordinates of the center of the binding site should +be provided, along with the size of the binding site along each dimension. Effectively, this defines a cuboidal volume in +which docking is performed. Alternatively, a config file can be uploaded containing this information - such a file can be +generated from the box parameter calculation file. + ----- @@ -151,11 +155,9 @@ **Outputs** -Either PDBQT or SDF may be selected as output. - -**Option 1: SDF** - -An SDF file is produced as output. The binding affinity scores are also contained within the SDF file.:: +SDF files are produced as output. +There is one file for each ligand in the input. Each entry in the file is a docked pose for that ligand. +The binding affinity scores are contained within the SDF file.:: OpenBabel06171915303D @@ -236,117 +238,6 @@ > <RMSD_UB> 0.000 - -**Option 2: PDBQT** - -Two outputs are generated if PDBQT output is selected. The first is another pdbqt file containing the molecular structure resulting from docking, such as the following example:: - - MODEL 1 - REMARK VINA RESULT: -0.0 0.000 0.000 - REMARK 9 active torsions: - REMARK status: ('A' for Active; 'I' for Inactive) - REMARK 1 A between atoms: C_2 and O_3 - REMARK 2 A between atoms: C_2 and C_14 - REMARK 3 A between atoms: O_3 and C_4 - REMARK 4 A between atoms: C_4 and C_5 - REMARK 5 A between atoms: C_6 and C_8 - REMARK 6 A between atoms: C_8 and C_9 - REMARK 7 A between atoms: C_9 and C_10 - REMARK 8 A between atoms: C_16 and O_17 - REMARK 9 A between atoms: C_19 and O_20 - ROOT - ATOM 1 O LIG d 1 72.801 71.157 37.352 0.00 0.00 -0.259 OA - ATOM 2 C LIG d 1 73.413 72.112 37.794 0.00 0.00 0.293 C - ENDROOT - BRANCH 2 3 - ATOM 3 O LIG d 1 72.912 73.321 38.144 0.00 0.00 -0.314 OA - BRANCH 3 4 - ATOM 4 C LIG d 1 71.868 73.332 39.120 0.00 0.00 0.206 C - BRANCH 4 5 - ATOM 5 C LIG d 1 72.522 73.555 40.453 0.00 0.00 0.002 C - ATOM 6 C LIG d 1 72.762 72.629 41.405 0.00 0.00 -0.085 C - ATOM 7 C LIG d 1 72.390 71.176 41.274 0.00 0.00 0.043 C - BRANCH 6 8 - ATOM 8 C LIG d 1 73.435 73.012 42.714 0.00 0.00 0.037 C - BRANCH 8 9 - ATOM 9 C LIG d 1 74.184 74.348 42.631 0.00 0.00 0.031 C - BRANCH 9 10 - ATOM 10 C LIG d 1 75.668 74.175 42.431 0.00 0.00 -0.024 C - ATOM 11 C LIG d 1 76.399 74.547 41.360 0.00 0.00 -0.091 C - ATOM 12 C LIG d 1 75.833 75.151 40.104 0.00 0.00 0.042 C - ATOM 13 C LIG d 1 77.897 74.373 41.339 0.00 0.00 0.042 C - ENDBRANCH 9 10 - ENDBRANCH 8 9 - ENDBRANCH 6 8 - ENDBRANCH 4 5 - ENDBRANCH 3 4 - ENDBRANCH 2 3 - BRANCH 2 14 - ATOM 14 C LIG d 1 74.882 72.132 38.012 0.00 0.00 0.042 A - ATOM 15 C LIG d 1 75.732 72.845 37.153 0.00 0.00 0.057 A - ATOM 16 C LIG d 1 77.101 72.826 37.385 0.00 0.00 0.099 A - ATOM 17 C LIG d 1 77.623 72.116 38.462 0.00 0.00 0.098 A - ATOM 18 C LIG d 1 76.791 71.422 39.330 0.00 0.00 0.040 A - ATOM 19 C LIG d 1 75.412 71.432 39.110 0.00 0.00 0.020 A - BRANCH 16 20 - ATOM 20 O LIG d 1 77.978 73.498 36.578 0.00 0.00 -0.358 OA - ATOM 21 HO LIG d 1 77.680 74.093 35.900 1.00 0.00 0.217 HD - ENDBRANCH 16 20 - BRANCH 17 22 - ATOM 22 O LIG d 1 78.971 72.100 38.675 0.00 0.00 -0.358 OA - ATOM 23 HO LIG d 1 79.541 71.651 38.060 1.00 0.00 0.217 HD - ENDBRANCH 17 22 - ENDBRANCH 2 14 - TORSDOF 9 - ENDMDL - -The second output is a log file containing the binding affinity scores, like the following:: - - ----------------------------------------------------------------- - If you used AutoDock Vina in your work, please cite: - - O. Trott, A. J. Olson, - AutoDock Vina: improving the speed and accuracy of docking - with a new scoring function, efficient optimization and - multithreading, Journal of Computational Chemistry 31 (2010) - 455-461 - - DOI 10.1002/jcc.21334 - - Please see http://vina.scripps.edu for more information. - ------------------------------------------------------------------ - - Reading input ... done. - Setting up the scoring function ... done. - Analyzing the binding site ... done. - Using random seed: 1899908181 - Performing search ... done. - Refining results ... done. - - mode | affinity | dist from best mode - | (kcal/mol) | rmsd l.b.| rmsd u.b. - -----+------------+----------+---------- - 1 -0.0 0.000 0.000 - 2 -0.0 2.046 2.443 - 3 -0.0 5.896 7.949 - 4 -0.0 2.518 3.100 - 5 -0.0 2.417 4.527 - 6 -0.0 5.686 7.689 - 7 -0.0 2.828 4.792 - 8 -0.0 5.547 7.086 - 9 -0.0 7.388 9.966 - 10 -0.0 7.877 11.352 - 11 -0.0 8.203 10.157 - 12 -0.0 5.163 7.653 - 13 -0.0 3.093 6.011 - 14 -0.0 7.998 11.146 - 15 -0.0 7.015 10.108 - 16 -0.0 8.795 11.682 - 17 -0.0 7.317 10.367 - 18 0.0 3.274 4.160 - 19 0.0 10.286 12.001 - 20 0.0 3.566 5.349 - Writing output ... done. ]]></help> <citations> <citation type="doi">10.1002/jcc.21334</citation>
--- a/test-data/3u1i_for_DM.pdbqt Wed Jun 19 06:43:41 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,1983 +0,0 @@ -ATOM 1 C ACE A 49 7.007 -4.529 9.096 1.00 0.00 0.214 C -ATOM 2 O ACE A 49 7.822 -3.710 8.650 1.00 0.00 -0.274 OA -ATOM 3 CH3 ACE A 49 6.132 -5.342 8.166 1.00 0.00 0.117 C -ATOM 4 N ASP A 50 6.886 -4.713 10.549 1.00 65.94 -0.348 N -ATOM 5 HN ASP A 50 6.246 -5.360 11.009 1.00 0.00 0.163 HD -ATOM 6 CA ASP A 50 7.845 -3.806 11.248 1.00 64.98 0.186 C -ATOM 7 C ASP A 50 8.508 -4.537 12.430 1.00 62.63 0.241 C -ATOM 8 O ASP A 50 7.898 -5.423 13.032 1.00 63.05 -0.271 OA -ATOM 9 CB ASP A 50 7.146 -2.511 11.685 1.00 66.87 0.147 C -ATOM 10 CG ASP A 50 8.017 -1.267 11.465 1.00 68.22 0.175 C -ATOM 11 OD1 ASP A 50 9.140 -1.204 12.030 1.00 67.77 -0.648 OA -ATOM 12 OD2 ASP A 50 7.570 -0.351 10.729 1.00 69.97 -0.648 OA -ATOM 13 N LEU A 51 9.760 -4.189 12.730 1.00 60.07 -0.346 N -ATOM 14 HN LEU A 51 10.177 -3.384 12.264 1.00 0.00 0.163 HD -ATOM 15 CA LEU A 51 10.551 -4.934 13.712 1.00 57.24 0.177 C -ATOM 16 C LEU A 51 10.592 -4.245 15.069 1.00 56.84 0.241 C -ATOM 17 O LEU A 51 10.689 -3.020 15.157 1.00 57.09 -0.271 OA -ATOM 18 CB LEU A 51 11.979 -5.179 13.205 1.00 55.78 0.038 C -ATOM 19 CG LEU A 51 12.250 -6.074 11.987 1.00 54.47 -0.020 C -ATOM 20 CD1 LEU A 51 13.717 -6.000 11.623 1.00 52.72 0.009 C -ATOM 21 CD2 LEU A 51 11.857 -7.523 12.233 1.00 53.53 0.009 C -ATOM 22 N THR A 52 10.527 -5.061 16.117 1.00 55.68 -0.344 N -ATOM 23 HN THR A 52 10.475 -6.064 15.941 1.00 0.00 0.163 HD -ATOM 24 CA THR A 52 10.525 -4.607 17.507 1.00 55.35 0.205 C -ATOM 25 C THR A 52 11.729 -5.165 18.262 1.00 53.35 0.243 C -ATOM 26 O THR A 52 12.413 -6.076 17.786 1.00 52.40 -0.271 OA -ATOM 27 CB THR A 52 9.185 -4.964 18.195 1.00 56.95 0.146 C -ATOM 28 CG2 THR A 52 9.344 -5.211 19.697 1.00 57.60 0.042 C -ATOM 29 OG1 THR A 52 8.263 -3.881 18.000 1.00 59.52 -0.393 OA -ATOM 30 HG1 THR A 52 7.441 -4.100 18.422 1.00 0.00 0.210 HD -ATOM 31 N VAL A 53 11.995 -4.605 19.433 1.00 52.78 -0.346 N -ATOM 32 HN VAL A 53 11.340 -3.921 19.813 1.00 0.00 0.163 HD -ATOM 33 CA VAL A 53 13.184 -4.932 20.191 1.00 50.89 0.180 C -ATOM 34 C VAL A 53 12.790 -5.088 21.663 1.00 51.45 0.241 C -ATOM 35 O VAL A 53 12.137 -4.217 22.224 1.00 52.72 -0.271 OA -ATOM 36 CB VAL A 53 14.252 -3.824 19.943 1.00 50.64 0.009 C -ATOM 37 CG1 VAL A 53 15.024 -3.484 21.172 1.00 51.07 0.012 C -ATOM 38 CG2 VAL A 53 15.176 -4.211 18.809 1.00 48.66 0.012 C -ATOM 39 N GLU A 54 13.149 -6.211 22.281 1.00 50.29 -0.346 N -ATOM 40 HN GLU A 54 13.637 -6.942 21.764 1.00 0.00 0.163 HD -ATOM 41 CA GLU A 54 12.846 -6.399 23.696 1.00 50.84 0.177 C -ATOM 42 C GLU A 54 14.024 -6.935 24.512 1.00 49.31 0.241 C -ATOM 43 O GLU A 54 14.646 -7.934 24.159 1.00 47.75 -0.271 OA -ATOM 44 CB GLU A 54 11.551 -7.200 23.896 1.00 51.87 0.045 C -ATOM 45 CG GLU A 54 11.689 -8.703 23.982 1.00 53.50 0.116 C -ATOM 46 CD GLU A 54 10.417 -9.381 24.495 1.00 58.29 0.172 C -ATOM 47 OE1 GLU A 54 10.519 -10.418 25.200 1.00 59.29 -0.648 OA -ATOM 48 OE2 GLU A 54 9.313 -8.875 24.194 1.00 60.50 -0.648 OA -ATOM 49 N LYS A 55 14.318 -6.231 25.596 1.00 49.81 -0.346 N -ATOM 50 HN LYS A 55 13.725 -5.432 25.818 1.00 0.00 0.163 HD -ATOM 51 CA LYS A 55 15.435 -6.521 26.496 1.00 49.61 0.176 C -ATOM 52 C LYS A 55 15.433 -7.962 27.023 1.00 49.10 0.241 C -ATOM 53 O LYS A 55 14.388 -8.498 27.398 1.00 49.80 -0.271 OA -ATOM 54 CB LYS A 55 15.430 -5.512 27.656 1.00 51.67 0.035 C -ATOM 55 CG LYS A 55 16.444 -5.782 28.764 1.00 53.15 0.004 C -ATOM 56 CD LYS A 55 17.798 -5.138 28.513 1.00 52.59 0.027 C -ATOM 57 CE LYS A 55 18.695 -5.400 29.717 1.00 54.63 0.229 C -ATOM 58 NZ LYS A 55 19.546 -4.231 30.076 1.00 55.64 -0.079 N -ATOM 59 HZ1 LYS A 55 20.146 -4.406 30.882 1.00 0.00 0.274 HD -ATOM 60 HZ2 LYS A 55 18.976 -3.397 30.221 1.00 0.00 0.274 HD -ATOM 61 HZ3 LYS A 55 20.095 -3.921 29.274 1.00 0.00 0.274 HD -ATOM 62 N ALA A 56 16.608 -8.585 27.042 1.00 47.34 -0.346 N -ATOM 63 HN ALA A 56 17.456 -8.073 26.801 1.00 0.00 0.163 HD -ATOM 64 CA ALA A 56 16.692 -9.984 27.402 1.00 47.02 0.172 C -ATOM 65 C ALA A 56 17.664 -10.247 28.531 1.00 47.52 0.240 C -ATOM 66 O ALA A 56 17.369 -11.035 29.425 1.00 48.03 -0.271 OA -ATOM 67 CB ALA A 56 17.063 -10.823 26.188 1.00 45.30 0.042 C -ATOM 68 N ALA A 57 18.831 -9.614 28.472 1.00 47.40 -0.346 N -ATOM 69 HN ALA A 57 18.996 -8.942 27.723 1.00 0.00 0.163 HD -ATOM 70 CA ALA A 57 19.878 -9.857 29.450 1.00 48.38 0.172 C -ATOM 71 C ALA A 57 20.936 -8.768 29.396 1.00 49.22 0.240 C -ATOM 72 O ALA A 57 20.924 -7.918 28.499 1.00 48.59 -0.271 OA -ATOM 73 CB ALA A 57 20.517 -11.220 29.217 1.00 47.05 0.042 C -ATOM 74 N ASP A 58 21.845 -8.804 30.367 1.00 50.95 -0.346 N -ATOM 75 HN ASP A 58 21.740 -9.493 31.112 1.00 0.00 0.163 HD -ATOM 76 CA ASP A 58 22.977 -7.903 30.407 1.00 52.21 0.186 C -ATOM 77 C ASP A 58 24.199 -8.608 29.832 1.00 51.46 0.241 C -ATOM 78 O ASP A 58 24.271 -9.834 29.816 1.00 50.73 -0.271 OA -ATOM 79 CB ASP A 58 23.244 -7.450 31.837 1.00 54.35 0.147 C -ATOM 80 CG ASP A 58 22.032 -6.781 32.479 1.00 57.96 0.175 C -ATOM 81 OD1 ASP A 58 21.537 -5.747 31.958 1.00 60.34 -0.648 OA -ATOM 82 OD2 ASP A 58 21.585 -7.283 33.532 1.00 61.68 -0.648 OA -ATOM 83 N VAL A 59 25.159 -7.818 29.361 1.00 51.93 -0.346 N -ATOM 84 HN VAL A 59 25.021 -6.808 29.389 1.00 0.00 0.163 HD -ATOM 85 CA VAL A 59 26.402 -8.342 28.806 1.00 51.47 0.180 C -ATOM 86 C VAL A 59 27.371 -8.648 29.947 1.00 52.93 0.241 C -ATOM 87 O VAL A 59 28.218 -7.826 30.311 1.00 54.27 -0.271 OA -ATOM 88 CB VAL A 59 27.017 -7.351 27.785 1.00 51.18 0.009 C -ATOM 89 CG1 VAL A 59 28.341 -7.871 27.245 1.00 51.14 0.012 C -ATOM 90 CG2 VAL A 59 26.045 -7.102 26.641 1.00 49.80 0.012 C -ATOM 91 N THR A 60 27.234 -9.839 30.516 1.00 53.06 -0.344 N -ATOM 92 HN THR A 60 26.563 -10.502 30.128 1.00 0.00 0.163 HD -ATOM 93 CA THR A 60 28.019 -10.220 31.680 1.00 54.65 0.205 C -ATOM 94 C THR A 60 28.498 -11.657 31.566 1.00 53.64 0.243 C -ATOM 95 O THR A 60 27.740 -12.545 31.181 1.00 52.52 -0.271 OA -ATOM 96 CB THR A 60 27.218 -10.031 33.009 1.00 56.79 0.146 C -ATOM 97 CG2 THR A 60 27.313 -8.588 33.521 1.00 58.74 0.042 C -ATOM 98 OG1 THR A 60 25.836 -10.335 32.787 1.00 57.23 -0.393 OA -ATOM 99 HG1 THR A 60 25.349 -10.220 33.595 1.00 0.00 0.210 HD -ATOM 100 N TRP A 61 29.768 -11.866 31.896 1.00 54.07 -0.346 N -ATOM 101 HN TRP A 61 30.345 -11.055 32.120 1.00 0.00 0.163 HD -ATOM 102 CA TRP A 61 30.384 -13.182 31.957 1.00 53.78 0.175 C -ATOM 103 C TRP A 61 29.875 -13.914 33.193 1.00 55.30 0.224 C -ATOM 104 O TRP A 61 30.037 -13.379 34.289 1.00 57.23 -0.277 OA -ATOM 105 CB TRP A 61 31.889 -12.959 32.077 1.00 54.41 0.075 C -ATOM 106 CG TRP A 61 32.745 -14.175 32.125 1.00 53.97 -0.028 A -ATOM 107 CD1 TRP A 61 33.064 -14.906 33.228 1.00 54.41 0.096 A -ATOM 108 CD2 TRP A 61 33.447 -14.777 31.026 1.00 52.46 -0.002 A -ATOM 109 CE2 TRP A 61 34.159 -15.881 31.542 1.00 52.74 0.042 A -ATOM 110 CE3 TRP A 61 33.541 -14.492 29.656 1.00 50.42 0.014 A -ATOM 111 NE1 TRP A 61 33.909 -15.932 32.888 1.00 53.79 -0.365 N -ATOM 112 HE1 TRP A 61 34.290 -16.623 33.534 1.00 0.00 0.165 HD -ATOM 113 CZ2 TRP A 61 34.951 -16.708 30.736 1.00 51.57 0.030 A -ATOM 114 CZ3 TRP A 61 34.332 -15.312 28.854 1.00 49.96 0.001 A -ATOM 115 CH2 TRP A 61 35.025 -16.408 29.399 1.00 50.68 0.002 A -ATOM 116 N GLU A 62 29.235 -15.087 33.057 1.00 54.50 -0.225 NA -ATOM 117 CA AGLU A 62 28.880 -15.846 34.258 0.50 56.20 0.151 C -ATOM 118 CA BGLU A 62 28.856 -15.871 34.240 0.50 55.95 0.151 C -ATOM 119 C GLU A 62 29.941 -16.877 34.625 1.00 56.78 0.178 C -ATOM 120 O GLU A 62 30.438 -17.622 33.778 1.00 55.13 -0.280 OA -ATOM 121 CB AGLU A 62 27.436 -16.401 34.272 0.50 55.89 0.040 C -ATOM 122 CB BGLU A 62 27.470 -16.533 34.112 0.50 55.29 0.040 C -ATOM 123 CG AGLU A 62 26.891 -16.966 32.975 0.50 55.13 0.115 C -ATOM 124 CG BGLU A 62 27.419 -17.866 33.369 0.50 54.25 0.115 C -ATOM 125 CD AGLU A 62 25.357 -17.085 32.971 0.50 56.34 0.172 C -ATOM 126 CD BGLU A 62 26.500 -18.881 34.039 0.50 54.71 0.172 C -ATOM 127 OE1AGLU A 62 24.823 -18.046 32.362 0.50 55.24 -0.648 OA -ATOM 128 OE2AGLU A 62 24.687 -16.217 33.579 0.50 57.15 -0.648 OA -ATOM 129 OE1BGLU A 62 25.377 -19.107 33.537 0.50 53.86 -0.648 OA -ATOM 130 OE2BGLU A 62 26.903 -19.450 35.075 0.50 56.43 -0.648 OA -ATOM 131 N GLU A 63 30.289 -16.876 35.909 1.00 59.31 -0.352 N -ATOM 132 HN GLU A 63 29.734 -16.314 36.554 1.00 0.00 0.163 HD -ATOM 133 CA GLU A 63 31.418 -17.630 36.454 1.00 60.91 0.176 C -ATOM 134 C GLU A 63 31.374 -19.158 36.309 1.00 60.10 0.241 C -ATOM 135 O GLU A 63 32.360 -19.777 35.898 1.00 60.31 -0.271 OA -ATOM 136 CB GLU A 63 31.642 -17.219 37.911 1.00 63.91 0.045 C -ATOM 137 CG GLU A 63 31.901 -15.712 38.066 1.00 66.72 0.116 C -ATOM 138 CD GLU A 63 32.033 -15.258 39.510 1.00 72.67 0.172 C -ATOM 139 OE1 GLU A 63 31.946 -16.109 40.431 1.00 75.89 -0.648 OA -ATOM 140 OE2 GLU A 63 32.226 -14.039 39.724 1.00 74.54 -0.648 OA -ATOM 141 N GLU A 64 30.250 -19.785 36.617 1.00 59.24 -0.346 N -ATOM 142 HN GLU A 64 29.417 -19.267 36.897 1.00 0.00 0.163 HD -ATOM 143 CA GLU A 64 30.241 -21.242 36.543 1.00 58.15 0.177 C -ATOM 144 C GLU A 64 29.492 -21.754 35.306 1.00 55.35 0.241 C -ATOM 145 O GLU A 64 28.672 -22.670 35.381 1.00 55.76 -0.271 OA -ATOM 146 CB GLU A 64 29.769 -21.843 37.870 1.00 60.07 0.045 C -ATOM 147 CG GLU A 64 30.695 -21.454 39.037 1.00 63.27 0.116 C -ATOM 148 CD GLU A 64 30.317 -22.082 40.371 1.00 67.53 0.172 C -ATOM 149 OE1 GLU A 64 29.225 -22.680 40.463 1.00 68.43 -0.648 OA -ATOM 150 OE2 GLU A 64 31.113 -21.972 41.337 1.00 70.03 -0.648 OA -ATOM 151 N ALA A 65 29.807 -21.153 34.161 1.00 52.62 -0.346 N -ATOM 152 HN ALA A 65 30.560 -20.465 34.164 1.00 0.00 0.163 HD -ATOM 153 CA ALA A 65 29.123 -21.434 32.899 1.00 49.66 0.172 C -ATOM 154 C ALA A 65 29.403 -22.834 32.377 1.00 48.84 0.240 C -ATOM 155 O ALA A 65 30.526 -23.338 32.486 1.00 49.19 -0.271 OA -ATOM 156 CB ALA A 65 29.513 -20.421 31.860 1.00 47.95 0.042 C -ATOM 157 N GLU A 66 28.372 -23.454 31.810 1.00 47.36 -0.346 N -ATOM 158 HN GLU A 66 27.454 -23.011 31.835 1.00 0.00 0.163 HD -ATOM 159 CA GLU A 66 28.514 -24.743 31.156 1.00 46.55 0.177 C -ATOM 160 C GLU A 66 29.504 -24.582 30.011 1.00 44.39 0.241 C -ATOM 161 O GLU A 66 29.393 -23.625 29.226 1.00 44.16 -0.271 OA -ATOM 162 CB GLU A 66 27.154 -25.238 30.647 1.00 46.56 0.045 C -ATOM 163 CG GLU A 66 27.210 -26.553 29.845 1.00 49.84 0.116 C -ATOM 164 CD GLU A 66 25.845 -27.017 29.308 1.00 55.31 0.172 C -ATOM 165 OE1 GLU A 66 24.824 -26.947 30.052 1.00 57.42 -0.648 OA -ATOM 166 OE2 GLU A 66 25.804 -27.484 28.138 1.00 56.67 -0.648 OA -ATOM 167 N GLN A 67 30.489 -25.480 29.941 1.00 43.09 -0.346 N -ATOM 168 HN GLN A 67 30.562 -26.188 30.672 1.00 0.00 0.163 HD -ATOM 169 CA GLN A 67 31.466 -25.485 28.855 1.00 40.79 0.177 C -ATOM 170 C GLN A 67 31.056 -26.498 27.810 1.00 40.00 0.241 C -ATOM 171 O GLN A 67 30.545 -27.575 28.132 1.00 40.30 -0.271 OA -ATOM 172 CB GLN A 67 32.866 -25.830 29.353 1.00 41.75 0.044 C -ATOM 173 CG GLN A 67 33.454 -24.857 30.328 1.00 41.11 0.105 C -ATOM 174 CD GLN A 67 34.584 -25.466 31.109 1.00 42.72 0.215 C -ATOM 175 NE2 GLN A 67 35.329 -26.350 30.469 1.00 44.44 -0.370 N -ATOM 176 1HE2 GLN A 67 35.161 -26.608 29.497 1.00 0.00 0.159 HD -ATOM 177 2HE2 GLN A 67 36.096 -26.763 30.999 1.00 0.00 0.159 HD -ATOM 178 OE1 GLN A 67 34.787 -25.155 32.281 1.00 43.79 -0.274 OA -ATOM 179 N THR A 68 31.280 -26.155 26.550 1.00 38.87 -0.344 N -ATOM 180 HN THR A 68 31.787 -25.295 26.343 1.00 0.00 0.163 HD -ATOM 181 CA THR A 68 30.811 -26.991 25.462 1.00 38.80 0.205 C -ATOM 182 C THR A 68 31.415 -26.551 24.156 1.00 38.25 0.243 C -ATOM 183 O THR A 68 31.896 -25.421 24.037 1.00 38.65 -0.271 OA -ATOM 184 CB THR A 68 29.253 -26.949 25.351 1.00 38.12 0.146 C -ATOM 185 CG2 THR A 68 28.771 -25.547 25.124 1.00 37.40 0.042 C -ATOM 186 OG1 THR A 68 28.824 -27.777 24.270 1.00 38.65 -0.393 OA -ATOM 187 HG1 THR A 68 29.129 -28.665 24.414 1.00 0.00 0.210 HD -ATOM 188 N GLY A 69 31.385 -27.436 23.172 1.00 38.38 -0.350 N -ATOM 189 HN GLY A 69 31.020 -28.372 23.350 1.00 0.00 0.163 HD -ATOM 190 CA GLY A 69 31.864 -27.095 21.840 1.00 38.48 0.225 C -ATOM 191 C GLY A 69 33.127 -27.845 21.494 1.00 39.34 0.236 C -ATOM 192 O GLY A 69 33.523 -28.750 22.212 1.00 39.78 -0.272 OA -ATOM 193 N VAL A 70 33.743 -27.453 20.379 1.00 40.00 -0.346 N -ATOM 194 HN VAL A 70 33.383 -26.627 19.902 1.00 0.00 0.163 HD -ATOM 195 CA VAL A 70 34.902 -28.129 19.793 1.00 41.41 0.180 C -ATOM 196 C VAL A 70 35.755 -27.063 19.116 1.00 41.69 0.241 C -ATOM 197 O VAL A 70 35.232 -26.060 18.660 1.00 40.80 -0.271 OA -ATOM 198 CB VAL A 70 34.475 -29.190 18.706 1.00 42.10 0.009 C -ATOM 199 CG1 VAL A 70 35.675 -29.990 18.223 1.00 43.16 0.012 C -ATOM 200 CG2 VAL A 70 33.394 -30.156 19.221 1.00 41.89 0.012 C -ATOM 201 N SER A 71 37.063 -27.290 19.048 1.00 43.57 -0.344 N -ATOM 202 HN SER A 71 37.430 -28.139 19.478 1.00 0.00 0.163 HD -ATOM 203 CA SER A 71 37.996 -26.389 18.391 1.00 44.30 0.200 C -ATOM 204 C SER A 71 38.427 -26.909 17.012 1.00 45.59 0.243 C -ATOM 205 O SER A 71 39.373 -27.688 16.916 1.00 47.27 -0.271 OA -ATOM 206 CB SER A 71 39.246 -26.201 19.258 1.00 45.37 0.199 C -ATOM 207 OG SER A 71 38.950 -25.442 20.412 1.00 45.59 -0.398 OA -ATOM 208 HG SER A 71 39.725 -25.325 20.949 1.00 0.00 0.209 HD -ATOM 209 N HIS A 72 37.755 -26.451 15.955 1.00 45.24 -0.346 N -ATOM 210 HN HIS A 72 36.968 -25.821 16.114 1.00 0.00 0.163 HD -ATOM 211 CA HIS A 72 38.096 -26.812 14.570 1.00 46.53 0.182 C -ATOM 212 C HIS A 72 39.124 -25.863 13.995 1.00 47.57 0.241 C -ATOM 213 O HIS A 72 39.169 -24.698 14.356 1.00 47.83 -0.271 OA -ATOM 214 CB HIS A 72 36.852 -26.770 13.672 1.00 45.24 0.093 C -ATOM 215 CG HIS A 72 35.797 -27.759 14.051 1.00 44.98 0.028 A -ATOM 216 CD2 HIS A 72 34.613 -27.598 14.689 1.00 44.34 0.114 A -ATOM 217 ND1 HIS A 72 35.894 -29.101 13.758 1.00 45.74 -0.354 N -ATOM 218 HD1 HIS A 72 36.676 -29.544 13.276 1.00 0.00 0.166 HD -ATOM 219 CE1 HIS A 72 34.817 -29.726 14.198 1.00 45.63 0.180 A -ATOM 220 NE2 HIS A 72 34.023 -28.837 14.768 1.00 45.21 -0.360 N -ATOM 221 HE2 HIS A 72 33.119 -29.037 15.197 1.00 0.00 0.166 HD -ATOM 222 N ASN A 73 39.944 -26.357 13.087 1.00 49.51 -0.346 N -ATOM 223 HN ASN A 73 39.924 -27.356 12.882 1.00 0.00 0.163 HD -ATOM 224 CA ASN A 73 40.875 -25.500 12.375 1.00 51.33 0.185 C -ATOM 225 C ASN A 73 40.695 -25.682 10.882 1.00 51.59 0.241 C -ATOM 226 O ASN A 73 41.141 -26.679 10.313 1.00 53.11 -0.271 OA -ATOM 227 CB ASN A 73 42.314 -25.773 12.808 1.00 53.56 0.137 C -ATOM 228 CG ASN A 73 42.727 -24.917 14.002 1.00 56.24 0.217 C -ATOM 229 ND2 ASN A 73 42.218 -25.248 15.196 1.00 55.92 -0.370 N -ATOM 230 1HD2 ASN A 73 42.494 -24.676 15.994 1.00 0.00 0.159 HD -ATOM 231 2HD2 ASN A 73 41.595 -26.045 15.328 1.00 0.00 0.159 HD -ATOM 232 OD1 ASN A 73 43.482 -23.952 13.842 1.00 59.75 -0.274 OA -ATOM 233 N LEU A 74 40.028 -24.720 10.255 1.00 49.90 -0.346 N -ATOM 234 HN LEU A 74 39.833 -23.844 10.739 1.00 0.00 0.163 HD -ATOM 235 CA LEU A 74 39.574 -24.902 8.888 1.00 49.89 0.177 C -ATOM 236 C LEU A 74 40.011 -23.762 7.993 1.00 50.43 0.241 C -ATOM 237 O LEU A 74 40.145 -22.632 8.446 1.00 49.93 -0.271 OA -ATOM 238 CB LEU A 74 38.041 -25.040 8.862 1.00 48.42 0.038 C -ATOM 239 CG LEU A 74 37.501 -26.299 9.560 1.00 47.34 -0.020 C -ATOM 240 CD1 LEU A 74 36.102 -26.068 10.049 1.00 44.74 0.009 C -ATOM 241 CD2 LEU A 74 37.581 -27.537 8.667 1.00 46.68 0.009 C -ATOM 242 N MET A 75 40.226 -24.070 6.721 1.00 51.67 -0.346 N -ATOM 243 HN MET A 75 40.180 -25.047 6.432 1.00 0.00 0.163 HD -ATOM 244 CA MET A 75 40.525 -23.052 5.729 1.00 52.85 0.177 C -ATOM 245 C MET A 75 39.245 -22.698 4.996 1.00 51.65 0.241 C -ATOM 246 O MET A 75 38.527 -23.575 4.493 1.00 51.77 -0.271 OA -ATOM 247 CB MET A 75 41.602 -23.531 4.748 1.00 55.39 0.045 C -ATOM 248 CG MET A 75 42.820 -24.108 5.437 1.00 58.84 0.076 C -ATOM 249 SD MET A 75 44.349 -23.939 4.504 1.00 67.93 -0.173 SA -ATOM 250 CE MET A 75 44.614 -22.159 4.527 1.00 67.15 0.089 C -ATOM 251 N ILE A 76 38.959 -21.407 4.944 1.00 50.64 -0.346 N -ATOM 252 HN ILE A 76 39.612 -20.735 5.347 1.00 0.00 0.163 HD -ATOM 253 CA ILE A 76 37.737 -20.927 4.326 1.00 49.73 0.180 C -ATOM 254 C ILE A 76 38.007 -19.739 3.408 1.00 51.09 0.241 C -ATOM 255 O ILE A 76 39.046 -19.071 3.516 1.00 52.21 -0.271 OA -ATOM 256 CB ILE A 76 36.678 -20.524 5.391 1.00 47.80 0.013 C -ATOM 257 CG1 ILE A 76 37.214 -19.397 6.283 1.00 46.24 0.002 C -ATOM 258 CG2 ILE A 76 36.244 -21.754 6.218 1.00 46.00 0.012 C -ATOM 259 CD1 ILE A 76 36.155 -18.504 6.867 1.00 43.64 0.005 C -ATOM 260 N THR A 77 37.082 -19.497 2.485 1.00 51.04 -0.344 N -ATOM 261 HN THR A 77 36.405 -20.223 2.251 1.00 0.00 0.163 HD -ATOM 262 CA THR A 77 37.020 -18.214 1.804 1.00 51.35 0.205 C -ATOM 263 C THR A 77 35.697 -17.567 2.187 1.00 49.02 0.243 C -ATOM 264 O THR A 77 34.713 -18.265 2.450 1.00 47.56 -0.271 OA -ATOM 265 CB THR A 77 37.162 -18.331 0.264 1.00 53.63 0.146 C -ATOM 266 CG2 THR A 77 38.556 -18.837 -0.125 1.00 55.87 0.042 C -ATOM 267 OG1 THR A 77 36.179 -19.237 -0.246 1.00 54.66 -0.393 OA -ATOM 268 HG1 THR A 77 35.315 -18.923 -0.005 1.00 0.00 0.210 HD -ATOM 269 N VAL A 78 35.699 -16.239 2.270 1.00 48.30 -0.346 N -ATOM 270 HN VAL A 78 36.585 -15.742 2.174 1.00 0.00 0.163 HD -ATOM 271 CA VAL A 78 34.485 -15.471 2.492 1.00 47.02 0.180 C -ATOM 272 C VAL A 78 34.257 -14.707 1.204 1.00 48.45 0.241 C -ATOM 273 O VAL A 78 35.114 -13.941 0.794 1.00 49.60 -0.271 OA -ATOM 274 CB VAL A 78 34.629 -14.468 3.665 1.00 45.79 0.009 C -ATOM 275 CG1 VAL A 78 33.282 -13.855 4.017 1.00 42.87 0.012 C -ATOM 276 CG2 VAL A 78 35.238 -15.142 4.889 1.00 45.01 0.012 C -ATOM 277 N ASP A 79 33.135 -14.929 0.533 1.00 48.81 -0.345 N -ATOM 278 HN ASP A 79 32.492 -15.673 0.804 1.00 0.00 0.163 HD -ATOM 279 CA ASP A 79 32.859 -14.069 -0.604 1.00 50.42 0.186 C -ATOM 280 C ASP A 79 32.063 -12.821 -0.242 1.00 48.91 0.241 C -ATOM 281 O ASP A 79 31.597 -12.667 0.894 1.00 46.98 -0.271 OA -ATOM 282 CB ASP A 79 32.360 -14.802 -1.867 1.00 52.70 0.147 C -ATOM 283 CG ASP A 79 31.272 -15.782 -1.593 1.00 54.09 0.175 C -ATOM 284 OD1 ASP A 79 30.193 -15.342 -1.151 1.00 58.66 -0.648 OA -ATOM 285 OD2 ASP A 79 31.483 -16.988 -1.857 1.00 56.65 -0.648 OA -ATOM 286 N ASP A 80 31.954 -11.918 -1.214 1.00 49.52 -0.345 N -ATOM 287 HN ASP A 80 32.209 -12.185 -2.165 1.00 0.00 0.163 HD -ATOM 288 CA ASP A 80 31.484 -10.566 -0.967 1.00 48.36 0.186 C -ATOM 289 C ASP A 80 30.086 -10.529 -0.346 1.00 46.04 0.241 C -ATOM 290 O ASP A 80 29.791 -9.619 0.424 1.00 44.73 -0.271 OA -ATOM 291 CB ASP A 80 31.587 -9.719 -2.244 1.00 50.76 0.147 C -ATOM 292 CG ASP A 80 33.041 -9.349 -2.594 1.00 53.72 0.175 C -ATOM 293 OD1 ASP A 80 33.916 -9.446 -1.700 1.00 53.30 -0.648 OA -ATOM 294 OD2 ASP A 80 33.310 -8.949 -3.756 1.00 56.16 -0.648 OA -ATOM 295 N ASP A 81 29.258 -11.537 -0.637 1.00 44.75 -0.345 N -ATOM 296 HN ASP A 81 29.583 -12.289 -1.244 1.00 0.00 0.163 HD -ATOM 297 CA ASP A 81 27.887 -11.587 -0.102 1.00 43.24 0.186 C -ATOM 298 C ASP A 81 27.809 -12.123 1.337 1.00 40.96 0.241 C -ATOM 299 O ASP A 81 26.716 -12.256 1.911 1.00 39.36 -0.271 OA -ATOM 300 CB ASP A 81 26.956 -12.377 -1.032 1.00 44.11 0.147 C -ATOM 301 CG ASP A 81 27.244 -13.882 -1.042 1.00 45.84 0.175 C -ATOM 302 OD1 ASP A 81 28.051 -14.381 -0.220 1.00 46.23 -0.648 OA -ATOM 303 OD2 ASP A 81 26.644 -14.581 -1.888 1.00 49.63 -0.648 OA -ATOM 304 N GLY A 82 28.973 -12.440 1.898 1.00 39.98 -0.351 N -ATOM 305 HN GLY A 82 29.824 -12.365 1.340 1.00 0.00 0.163 HD -ATOM 306 CA GLY A 82 29.077 -12.891 3.283 1.00 38.88 0.225 C -ATOM 307 C GLY A 82 29.100 -14.402 3.468 1.00 38.16 0.236 C -ATOM 308 O GLY A 82 29.236 -14.890 4.584 1.00 37.63 -0.272 OA -ATOM 309 N THR A 83 28.954 -15.144 2.379 1.00 38.94 -0.344 N -ATOM 310 HN THR A 83 28.829 -14.686 1.476 1.00 0.00 0.163 HD -ATOM 311 CA THR A 83 28.969 -16.600 2.445 1.00 38.60 0.205 C -ATOM 312 C THR A 83 30.371 -17.148 2.753 1.00 38.97 0.243 C -ATOM 313 O THR A 83 31.358 -16.829 2.082 1.00 39.46 -0.271 OA -ATOM 314 CB THR A 83 28.419 -17.229 1.146 1.00 40.03 0.146 C -ATOM 315 CG2 THR A 83 28.314 -18.753 1.266 1.00 39.20 0.042 C -ATOM 316 OG1 THR A 83 27.124 -16.682 0.860 1.00 39.81 -0.393 OA -ATOM 317 HG1 THR A 83 26.786 -17.069 0.061 1.00 0.00 0.210 HD -ATOM 318 N MET A 84 30.439 -17.959 3.797 1.00 38.50 -0.346 N -ATOM 319 HN MET A 84 29.613 -18.090 4.380 1.00 0.00 0.163 HD -ATOM 320 CA MET A 84 31.655 -18.663 4.130 1.00 39.95 0.177 C -ATOM 321 C MET A 84 31.608 -20.063 3.522 1.00 41.38 0.241 C -ATOM 322 O MET A 84 30.561 -20.723 3.544 1.00 40.48 -0.271 OA -ATOM 323 CB MET A 84 31.845 -18.685 5.643 1.00 38.69 0.045 C -ATOM 324 CG MET A 84 31.909 -17.280 6.247 1.00 39.30 0.076 C -ATOM 325 SD MET A 84 31.504 -17.183 8.002 1.00 41.47 -0.173 SA -ATOM 326 CE MET A 84 33.050 -17.747 8.723 1.00 40.80 0.089 C -ATOM 327 N ARG A 85 32.733 -20.481 2.940 1.00 43.64 -0.346 N -ATOM 328 HN ARG A 85 33.538 -19.855 2.938 1.00 0.00 0.163 HD -ATOM 329 CA ARG A 85 32.873 -21.799 2.301 1.00 46.73 0.176 C -ATOM 330 C ARG A 85 34.177 -22.456 2.732 1.00 47.82 0.241 C -ATOM 331 O ARG A 85 35.222 -21.820 2.704 1.00 48.25 -0.271 OA -ATOM 332 CB ARG A 85 32.855 -21.667 0.769 1.00 48.85 0.036 C -ATOM 333 CG ARG A 85 31.472 -21.818 0.148 1.00 51.19 0.023 C -ATOM 334 CD ARG A 85 31.242 -20.936 -1.099 1.00 57.01 0.138 C -ATOM 335 NE ARG A 85 29.814 -20.937 -1.470 1.00 59.55 -0.227 N -ATOM 336 HE ARG A 85 29.253 -21.733 -1.166 1.00 0.00 0.177 HD -ATOM 337 CZ ARG A 85 29.194 -19.985 -2.170 1.00 61.04 0.665 C -ATOM 338 NH1 ARG A 85 29.854 -18.916 -2.603 1.00 62.58 -0.235 N -ATOM 339 1HH1 ARG A 85 30.849 -18.828 -2.397 1.00 0.00 0.174 HD -ATOM 340 2HH1 ARG A 85 29.380 -18.188 -3.138 1.00 0.00 0.174 HD -ATOM 341 NH2 ARG A 85 27.899 -20.099 -2.438 1.00 61.01 -0.235 N -ATOM 342 1HH2 ARG A 85 27.392 -20.920 -2.106 1.00 0.00 0.174 HD -ATOM 343 2HH2 ARG A 85 27.425 -19.371 -2.973 1.00 0.00 0.174 HD -ATOM 344 N ILE A 86 34.116 -23.722 3.130 1.00 49.07 -0.346 N -ATOM 345 HN ILE A 86 33.211 -24.190 3.177 1.00 0.00 0.163 HD -ATOM 346 CA ILE A 86 35.324 -24.455 3.502 1.00 51.21 0.180 C -ATOM 347 C ILE A 86 36.139 -24.787 2.247 1.00 54.67 0.241 C -ATOM 348 O ILE A 86 35.615 -25.379 1.297 1.00 55.58 -0.271 OA -ATOM 349 CB ILE A 86 35.008 -25.758 4.293 1.00 50.57 0.013 C -ATOM 350 CG1 ILE A 86 34.305 -25.431 5.611 1.00 48.51 0.002 C -ATOM 351 CG2 ILE A 86 36.299 -26.570 4.546 1.00 51.41 0.012 C -ATOM 352 CD1 ILE A 86 33.899 -26.655 6.441 1.00 48.15 0.005 C -ATOM 353 N LYS A 87 37.414 -24.398 2.248 1.00 57.33 -0.346 N -ATOM 354 HN LYS A 87 37.775 -23.881 3.050 1.00 0.00 0.163 HD -ATOM 355 CA LYS A 87 38.315 -24.695 1.123 1.00 61.66 0.176 C -ATOM 356 C LYS A 87 38.439 -26.198 0.853 1.00 63.99 0.241 C -ATOM 357 O LYS A 87 38.828 -26.983 1.736 1.00 63.66 -0.271 OA -ATOM 358 CB LYS A 87 39.690 -24.044 1.314 1.00 62.54 0.035 C -ATOM 359 CG LYS A 87 39.619 -22.527 1.524 1.00 62.86 0.004 C -ATOM 360 CD LYS A 87 40.564 -21.759 0.610 1.00 66.96 0.027 C -ATOM 361 CE LYS A 87 42.006 -21.769 1.092 1.00 68.91 0.229 C -ATOM 362 NZ LYS A 87 42.735 -20.625 0.470 1.00 71.15 -0.079 N -ATOM 363 HZ1 LYS A 87 43.702 -20.632 0.793 1.00 0.00 0.274 HD -ATOM 364 HZ2 LYS A 87 42.274 -19.731 0.642 1.00 0.00 0.274 HD -ATOM 365 HZ3 LYS A 87 42.666 -20.628 -0.548 1.00 0.00 0.274 HD -ATOM 366 N ASP A 88 38.106 -26.579 -0.384 1.00 67.18 -0.346 N -ATOM 367 HN ASP A 88 37.985 -25.862 -1.099 1.00 0.00 0.163 HD -ATOM 368 CA ASP A 88 37.906 -27.987 -0.759 1.00 69.60 0.186 C -ATOM 369 C ASP A 88 39.036 -28.560 -1.615 1.00 72.46 0.240 C -ATOM 370 O ASP A 88 39.492 -27.913 -2.564 1.00 73.87 -0.271 OA -ATOM 371 CB ASP A 88 36.561 -28.158 -1.484 1.00 70.09 0.147 C -ATOM 372 CG ASP A 88 35.802 -29.406 -1.030 1.00 71.40 0.175 C -ATOM 373 OD1 ASP A 88 36.358 -30.531 -1.161 1.00 73.95 -0.648 OA -ATOM 374 OD2 ASP A 88 34.647 -29.254 -0.547 1.00 70.83 -0.648 OA -ATOM 375 N NME A 89 39.584 -29.889 -1.307 1.00 0.00 -0.364 N -ATOM 376 CH3 NME A 89 40.628 -30.149 -2.283 1.00 0.00 0.149 C -ATOM 377 H NME A 89 39.285 -30.515 -0.546 1.00 0.00 0.161 HD -TER 378 NME A 89 -ATOM 378 N SER B 1 26.648 -7.673 -2.859 1.00 0.00 -0.064 N -ATOM 379 HN1 SER B 1 26.866 -8.667 -2.924 1.00 0.00 0.275 HD -ATOM 380 HN2 SER B 1 26.930 -7.168 -3.699 1.00 0.00 0.275 HD -ATOM 381 HN3 SER B 1 25.644 -7.501 -2.908 1.00 0.00 0.275 HD -ATOM 382 CA SER B 1 27.233 -7.101 -1.667 1.00 0.00 0.297 C -ATOM 383 C SER B 1 26.907 -5.612 -1.569 1.00 0.00 0.250 C -ATOM 384 O SER B 1 26.593 -4.961 -2.565 1.00 0.00 -0.271 OA -ATOM 385 CB SER B 1 28.738 -7.296 -1.671 1.00 0.00 0.206 C -ATOM 386 OG SER B 1 29.236 -7.088 -0.366 1.00 0.00 -0.398 OA -ATOM 387 HG SER B 1 30.178 -7.210 -0.369 1.00 0.00 0.209 HD -ATOM 388 N GLY B 2 26.992 -5.077 -0.362 1.00 0.00 -0.350 N -ATOM 389 HN GLY B 2 27.166 -5.684 0.439 1.00 0.00 0.163 HD -ATOM 390 CA GLY B 2 26.845 -3.656 -0.149 1.00 0.00 0.225 C -ATOM 391 C GLY B 2 27.507 -3.217 1.137 1.00 0.00 0.236 C -ATOM 392 O GLY B 2 27.706 -4.018 2.056 1.00 0.00 -0.272 OA -ATOM 393 N VAL B 3 27.859 -1.940 1.192 1.00 0.00 -0.346 N -ATOM 394 HN VAL B 3 27.799 -1.378 0.343 1.00 0.00 0.163 HD -ATOM 395 CA VAL B 3 28.331 -1.303 2.427 1.00 0.00 0.180 C -ATOM 396 C VAL B 3 27.578 0.004 2.597 1.00 0.00 0.241 C -ATOM 397 O VAL B 3 27.337 0.706 1.625 1.00 0.00 -0.271 OA -ATOM 398 CB VAL B 3 29.872 -1.016 2.402 1.00 0.00 0.009 C -ATOM 399 CG1 VAL B 3 30.313 -0.287 3.660 1.00 0.00 0.012 C -ATOM 400 CG2 VAL B 3 30.645 -2.304 2.281 1.00 0.00 0.012 C -ATOM 401 N LEU B 4 27.196 0.313 3.824 1.00 0.00 -0.346 N -ATOM 402 HN LEU B 4 27.328 -0.369 4.571 1.00 0.00 0.163 HD -ATOM 403 CA LEU B 4 26.593 1.599 4.139 1.00 0.00 0.177 C -ATOM 404 C LEU B 4 27.374 2.234 5.277 1.00 0.00 0.241 C -ATOM 405 O LEU B 4 27.809 1.537 6.184 1.00 0.00 -0.271 OA -ATOM 406 CB LEU B 4 25.126 1.423 4.523 1.00 0.00 0.038 C -ATOM 407 CG LEU B 4 24.372 2.659 5.006 1.00 0.00 -0.020 C -ATOM 408 CD1 LEU B 4 23.722 3.410 3.838 1.00 0.00 0.009 C -ATOM 409 CD2 LEU B 4 23.339 2.252 6.040 1.00 0.00 0.009 C -ATOM 410 N TRP B 5 27.581 3.544 5.202 1.00 0.00 -0.346 N -ATOM 411 HN TRP B 5 27.259 4.044 4.373 1.00 0.00 0.163 HD -ATOM 412 CA TRP B 5 28.256 4.302 6.265 1.00 0.00 0.181 C -ATOM 413 C TRP B 5 27.782 5.764 6.203 1.00 0.00 0.241 C -ATOM 414 O TRP B 5 27.781 6.361 5.132 1.00 0.00 -0.271 OA -ATOM 415 CB TRP B 5 29.786 4.080 6.244 1.00 0.00 0.075 C -ATOM 416 CG TRP B 5 30.578 4.780 5.178 1.00 0.00 -0.028 A -ATOM 417 CD1 TRP B 5 31.371 5.876 5.356 1.00 0.00 0.096 A -ATOM 418 CD2 TRP B 5 30.699 4.419 3.786 1.00 0.00 -0.002 A -ATOM 419 CE2 TRP B 5 31.567 5.366 3.184 1.00 0.00 0.042 A -ATOM 420 CE3 TRP B 5 30.145 3.406 2.985 1.00 0.00 0.014 A -ATOM 421 NE1 TRP B 5 31.961 6.237 4.166 1.00 0.00 -0.365 N -ATOM 422 HE1 TRP B 5 32.592 7.028 4.036 1.00 0.00 0.165 HD -ATOM 423 CZ2 TRP B 5 31.900 5.332 1.814 1.00 0.00 0.030 A -ATOM 424 CZ3 TRP B 5 30.481 3.370 1.617 1.00 0.00 0.001 A -ATOM 425 CH2 TRP B 5 31.354 4.330 1.052 1.00 0.00 0.002 A -ATOM 426 N ASP B 6 27.359 6.321 7.347 1.00 0.00 -0.345 N -ATOM 427 HN ASP B 6 27.840 6.097 8.218 1.00 0.00 0.163 HD -ATOM 428 CA ASP B 6 26.200 7.261 7.373 1.00 0.00 0.186 C -ATOM 429 C ASP B 6 26.327 8.527 8.209 1.00 0.00 0.241 C -ATOM 430 O ASP B 6 27.355 9.204 8.133 1.00 0.00 -0.271 OA -ATOM 431 CB ASP B 6 24.981 6.492 7.874 1.00 0.00 0.147 C -ATOM 432 CG ASP B 6 23.690 7.000 7.318 1.00 0.00 0.175 C -ATOM 433 OD1 ASP B 6 23.297 6.534 6.227 1.00 0.00 -0.648 OA -ATOM 434 OD2 ASP B 6 23.048 7.824 8.001 1.00 0.00 -0.648 OA -ATOM 435 N VAL B 7 25.273 8.827 8.998 1.00 0.00 -0.346 N -ATOM 436 HN VAL B 7 24.544 8.119 9.088 1.00 0.00 0.163 HD -ATOM 437 CA VAL B 7 25.077 10.106 9.753 1.00 0.00 0.180 C -ATOM 438 C VAL B 7 24.025 10.057 10.910 1.00 0.00 0.243 C -ATOM 439 O VAL B 7 22.841 9.754 10.672 1.00 0.00 -0.271 OA -ATOM 440 CB VAL B 7 24.728 11.290 8.794 1.00 0.00 0.009 C -ATOM 441 CG1 VAL B 7 23.798 12.321 9.464 1.00 0.00 0.012 C -ATOM 442 CG2 VAL B 7 26.001 11.972 8.290 1.00 0.00 0.012 C -ATOM 443 N PRO B 8 24.444 10.408 12.158 1.00 0.00 -0.337 N -ATOM 444 CA PRO B 8 23.582 10.289 13.366 1.00 0.00 0.179 C -ATOM 445 C PRO B 8 22.343 11.208 13.388 1.00 0.00 0.241 C -ATOM 446 O PRO B 8 22.383 12.328 12.873 1.00 0.00 -0.271 OA -ATOM 447 CB PRO B 8 24.534 10.643 14.521 1.00 0.00 0.037 C -ATOM 448 CG PRO B 8 25.558 11.560 13.894 1.00 0.00 0.022 C -ATOM 449 CD PRO B 8 25.745 11.041 12.475 1.00 0.00 0.127 C -ATOM 450 N SER B 9 21.269 10.724 14.011 1.00 0.00 -0.344 N -ATOM 451 HN SER B 9 21.367 9.849 14.527 1.00 0.00 0.163 HD -ATOM 452 CA SER B 9 19.949 11.377 13.999 1.00 0.00 0.202 C -ATOM 453 C SER B 9 19.770 12.480 15.072 1.00 0.00 0.301 A -ATOM 454 O SER B 9 20.574 12.560 16.009 1.00 0.00 -0.270 OA -ATOM 455 CB SER B 9 18.863 10.301 14.115 1.00 0.00 0.198 C -ATOM 456 OG SER B 9 19.383 9.128 14.714 1.00 0.00 -0.398 OA -ATOM 457 HG SER B 9 18.710 8.461 14.786 1.00 0.00 0.209 HD -ATOM 458 N PRO B 10 18.714 13.328 14.944 1.00 0.00 0.031 N -ATOM 459 CA PRO B 10 18.566 14.524 15.806 1.00 0.00 0.252 A -ATOM 460 C PRO B 10 18.654 14.261 17.317 1.00 0.00 0.238 A -ATOM 461 O PRO B 10 17.745 13.675 17.903 1.00 0.00 -0.286 OA -ATOM 462 CB PRO B 10 17.176 15.066 15.429 1.00 0.00 0.043 A -ATOM 463 CG PRO B 10 16.928 14.558 14.048 1.00 0.00 0.037 C -ATOM 464 CD PRO B 10 17.583 13.200 14.000 1.00 0.00 0.251 C -ATOM 465 N PRO B 11 17.891 13.991 16.272 1.00 0.00 0.000 N -ATOM 466 CA PRO B 11 16.518 13.614 16.651 1.00 0.00 0.091 C -ATOM 467 C PRO B 11 16.138 13.671 18.106 1.00 0.00 0.223 C -ATOM 468 O PRO B 11 16.740 13.014 18.954 1.00 0.00 -0.273 OA -ATOM 469 CB PRO B 11 16.185 12.191 16.140 1.00 0.00 0.018 C -ATOM 470 CG PRO B 11 17.560 11.599 15.871 1.00 0.00 0.054 C -ATOM 471 CD PRO B 11 18.432 12.857 15.512 1.00 0.00 0.263 A -ATOM 472 N GLU B 12 15.063 14.468 18.306 1.00 0.00 -0.347 N -ATOM 473 HN GLU B 12 14.720 14.811 17.409 1.00 0.00 0.163 HD -ATOM 474 CA GLU B 12 14.242 14.993 19.371 1.00 0.00 0.177 C -ATOM 475 C GLU B 12 14.328 14.221 20.679 1.00 0.00 0.241 C -ATOM 476 O GLU B 12 14.948 13.156 20.778 1.00 0.00 -0.271 OA -ATOM 477 CB GLU B 12 12.791 15.061 18.810 1.00 0.00 0.045 C -ATOM 478 CG GLU B 12 11.865 16.211 19.246 1.00 0.00 0.116 C -ATOM 479 CD GLU B 12 10.730 15.644 20.076 1.00 0.00 0.172 C -ATOM 480 OE1 GLU B 12 10.966 15.332 21.266 1.00 0.00 -0.648 OA -ATOM 481 OE2 GLU B 12 9.612 15.486 19.515 1.00 0.00 -0.648 OA -ATOM 482 N THR B 13 13.671 14.782 21.722 1.00 0.00 -0.344 N -ATOM 483 HN THR B 13 13.166 15.642 21.509 1.00 0.00 0.163 HD -ATOM 484 CA THR B 13 13.584 14.336 23.091 1.00 0.00 0.205 C -ATOM 485 C THR B 13 12.873 13.041 23.012 1.00 0.00 0.243 C -ATOM 486 O THR B 13 12.669 12.366 24.014 1.00 0.00 -0.271 OA -ATOM 487 CB THR B 13 12.648 15.060 23.981 1.00 0.00 0.146 C -ATOM 488 CG2 THR B 13 12.770 16.576 23.759 1.00 0.00 0.042 C -ATOM 489 OG1 THR B 13 11.348 14.601 23.669 1.00 0.00 -0.393 OA -ATOM 490 HG1 THR B 13 11.273 13.664 23.806 1.00 0.00 0.210 HD -ATOM 491 N GLN B 14 12.408 12.731 21.784 1.00 0.00 -0.346 N -ATOM 492 HN GLN B 14 12.495 13.446 21.062 1.00 0.00 0.163 HD -ATOM 493 CA GLN B 14 11.801 11.485 21.400 1.00 0.00 0.177 C -ATOM 494 C GLN B 14 12.720 10.436 21.880 1.00 0.00 0.241 C -ATOM 495 O GLN B 14 12.269 9.496 22.531 1.00 0.00 -0.271 OA -ATOM 496 CB GLN B 14 11.957 11.248 19.904 1.00 0.00 0.044 C -ATOM 497 CG GLN B 14 11.922 9.766 19.486 1.00 0.00 0.105 C -ATOM 498 CD GLN B 14 12.792 9.690 18.239 1.00 0.00 0.215 C -ATOM 499 NE2 GLN B 14 13.153 10.896 17.724 1.00 0.00 -0.370 N -ATOM 500 1HE2 GLN B 14 13.736 10.845 16.889 1.00 0.00 0.159 HD -ATOM 501 2HE2 GLN B 14 12.864 11.784 18.135 1.00 0.00 0.159 HD -ATOM 502 OE1 GLN B 14 13.140 8.622 17.745 1.00 0.00 -0.274 OA -ATOM 503 N LYS B 15 14.028 10.618 21.584 1.00 0.00 -0.343 N -ATOM 504 HN LYS B 15 14.240 11.440 21.019 1.00 0.00 0.163 HD -ATOM 505 CA LYS B 15 15.151 9.819 21.953 1.00 0.00 0.199 C -ATOM 506 C LYS B 15 15.019 8.380 21.510 1.00 0.00 0.244 C -ATOM 507 O LYS B 15 14.615 7.520 22.295 1.00 0.00 -0.271 OA -ATOM 508 CB LYS B 15 15.446 9.957 23.484 1.00 0.00 0.003 C -ATOM 509 CG LYS B 15 14.826 9.037 24.584 1.00 0.00 -0.026 C -ATOM 510 CD LYS B 15 13.356 9.080 25.028 1.00 0.00 0.054 C -ATOM 511 CE LYS B 15 12.560 7.796 24.723 1.00 0.00 0.233 C -ATOM 512 NZ LYS B 15 13.459 6.621 24.656 1.00 0.00 -0.079 N -ATOM 513 HZ1 LYS B 15 12.932 5.771 24.454 1.00 0.00 0.274 HD -ATOM 514 HZ2 LYS B 15 14.018 6.525 25.504 1.00 0.00 0.274 HD -ATOM 515 HZ3 LYS B 15 14.216 6.763 23.987 1.00 0.00 0.274 HD -ATOM 516 N ALA B 16 15.370 8.006 20.253 1.00 0.00 -0.346 N -ATOM 517 HN ALA B 16 15.671 8.585 19.469 1.00 0.00 0.163 HD -ATOM 518 CA ALA B 16 15.203 6.555 20.319 1.00 0.00 0.172 C -ATOM 519 C ALA B 16 16.163 5.919 21.334 1.00 0.00 0.240 C -ATOM 520 O ALA B 16 17.142 5.271 20.945 1.00 0.00 -0.271 OA -ATOM 521 CB ALA B 16 15.386 5.943 18.935 1.00 0.00 0.042 C -ATOM 522 N GLU B 17 15.876 6.100 22.628 1.00 0.00 -0.346 N -ATOM 523 HN GLU B 17 14.990 6.535 22.884 1.00 0.00 0.163 HD -ATOM 524 CA GLU B 17 16.808 5.687 23.693 1.00 0.00 0.177 C -ATOM 525 C GLU B 17 16.519 4.323 24.334 1.00 0.00 0.241 C -ATOM 526 O GLU B 17 15.379 4.010 24.711 1.00 0.00 -0.271 OA -ATOM 527 CB GLU B 17 16.985 6.784 24.764 1.00 0.00 0.045 C -ATOM 528 CG GLU B 17 18.059 7.863 24.431 1.00 0.00 0.116 C -ATOM 529 CD GLU B 17 19.509 7.319 24.386 1.00 0.00 0.172 C -ATOM 530 OE1 GLU B 17 19.926 6.767 23.332 1.00 0.00 -0.648 OA -ATOM 531 OE2 GLU B 17 20.239 7.469 25.401 1.00 0.00 -0.648 OA -ATOM 532 N LEU B 18 17.587 3.541 24.474 1.00 0.00 -0.346 N -ATOM 533 HN LEU B 18 18.505 3.945 24.290 1.00 0.00 0.163 HD -ATOM 534 CA LEU B 18 17.522 2.149 24.873 1.00 0.00 0.177 C -ATOM 535 C LEU B 18 18.599 1.893 25.929 1.00 0.00 0.241 C -ATOM 536 O LEU B 18 19.710 2.405 25.806 1.00 0.00 -0.271 OA -ATOM 537 CB LEU B 18 17.809 1.302 23.637 1.00 0.00 0.038 C -ATOM 538 CG LEU B 18 16.805 0.273 23.124 1.00 0.00 -0.020 C -ATOM 539 CD1 LEU B 18 15.429 0.872 23.073 1.00 0.00 0.009 C -ATOM 540 CD2 LEU B 18 17.226 -0.226 21.741 1.00 0.00 0.009 C -ATOM 541 N GLU B 19 18.286 1.109 26.959 1.00 0.00 -0.346 N -ATOM 542 HN GLU B 19 17.325 0.787 27.075 1.00 0.00 0.163 HD -ATOM 543 CA GLU B 19 19.312 0.704 27.930 1.00 0.00 0.177 C -ATOM 544 C GLU B 19 20.276 -0.294 27.299 1.00 0.00 0.241 C -ATOM 545 O GLU B 19 19.862 -1.168 26.545 1.00 0.00 -0.271 OA -ATOM 546 CB GLU B 19 18.708 0.049 29.170 1.00 0.00 0.045 C -ATOM 547 CG GLU B 19 17.498 0.716 29.754 1.00 0.00 0.116 C -ATOM 548 CD GLU B 19 16.763 -0.196 30.730 1.00 0.00 0.172 C -ATOM 549 OE1 GLU B 19 17.201 -1.357 30.921 1.00 0.00 -0.648 OA -ATOM 550 OE2 GLU B 19 15.744 0.249 31.306 1.00 0.00 -0.648 OA -ATOM 551 N GLU B 20 21.558 -0.164 27.627 1.00 0.00 -0.346 N -ATOM 552 HN GLU B 20 21.838 0.613 28.225 1.00 0.00 0.163 HD -ATOM 553 CA GLU B 20 22.577 -1.098 27.159 1.00 0.00 0.177 C -ATOM 554 C GLU B 20 22.248 -2.539 27.556 1.00 0.00 0.240 C -ATOM 555 O GLU B 20 21.637 -2.774 28.596 1.00 0.00 -0.271 OA -ATOM 556 CB GLU B 20 23.951 -0.707 27.699 1.00 0.00 0.045 C -ATOM 557 CG GLU B 20 24.520 0.582 27.097 1.00 0.00 0.116 C -ATOM 558 CD GLU B 20 25.972 0.846 27.506 1.00 0.00 0.172 C -ATOM 559 OE1 GLU B 20 26.501 0.108 28.372 1.00 0.00 -0.648 OA -ATOM 560 OE2 GLU B 20 26.585 1.792 26.959 1.00 0.00 -0.648 OA -ATOM 561 N GLY B 21 22.647 -3.498 26.724 1.00 0.00 -0.351 N -ATOM 562 HN GLY B 21 23.176 -3.245 25.890 1.00 0.00 0.163 HD -ATOM 563 CA GLY B 21 22.346 -4.901 26.976 1.00 0.00 0.225 C -ATOM 564 C GLY B 21 21.969 -5.686 25.734 1.00 0.00 0.236 C -ATOM 565 O GLY B 21 22.084 -5.184 24.616 1.00 0.00 -0.272 OA -ATOM 566 N VAL B 22 21.513 -6.920 25.941 1.00 0.00 -0.346 N -ATOM 567 HN VAL B 22 21.377 -7.233 26.902 1.00 0.00 0.163 HD -ATOM 568 CA VAL B 22 21.198 -7.850 24.853 1.00 0.00 0.180 C -ATOM 569 C VAL B 22 19.691 -7.910 24.627 1.00 0.00 0.241 C -ATOM 570 O VAL B 22 18.939 -8.102 25.577 1.00 0.00 -0.271 OA -ATOM 571 CB VAL B 22 21.692 -9.280 25.174 1.00 0.00 0.009 C -ATOM 572 CG1 VAL B 22 21.596 -10.155 23.927 1.00 0.00 0.012 C -ATOM 573 CG2 VAL B 22 23.130 -9.255 25.692 1.00 0.00 0.012 C -ATOM 574 N TYR B 23 19.269 -7.776 23.371 1.00 0.00 -0.346 N -ATOM 575 HN TYR B 23 19.962 -7.729 22.624 1.00 0.00 0.163 HD -ATOM 576 CA TYR B 23 17.852 -7.693 23.018 1.00 0.00 0.180 C -ATOM 577 C TYR B 23 17.403 -8.761 22.026 1.00 0.00 0.241 C -ATOM 578 O TYR B 23 18.148 -9.159 21.139 1.00 0.00 -0.271 OA -ATOM 579 CB TYR B 23 17.537 -6.331 22.409 1.00 0.00 0.073 C -ATOM 580 CG TYR B 23 17.568 -5.174 23.381 1.00 0.00 -0.056 A -ATOM 581 CD1 TYR B 23 18.777 -4.673 23.872 1.00 0.00 0.010 A -ATOM 582 CD2 TYR B 23 16.389 -4.564 23.778 1.00 0.00 0.010 A -ATOM 583 CE1 TYR B 23 18.798 -3.613 24.768 1.00 0.00 0.037 A -ATOM 584 CE2 TYR B 23 16.387 -3.510 24.660 1.00 0.00 0.037 A -ATOM 585 CZ TYR B 23 17.592 -3.031 25.158 1.00 0.00 0.065 A -ATOM 586 OH TYR B 23 17.570 -1.970 26.030 1.00 0.00 -0.361 OA -ATOM 587 HH TYR B 23 18.394 -1.642 26.371 1.00 0.00 0.217 HD -ATOM 588 N ARG B 24 16.167 -9.218 22.191 1.00 0.00 -0.346 N -ATOM 589 HN ARG B 24 15.671 -9.002 23.056 1.00 0.00 0.163 HD -ATOM 590 CA ARG B 24 15.500 -10.016 21.178 1.00 0.00 0.176 C -ATOM 591 C ARG B 24 14.986 -9.081 20.092 1.00 0.00 0.241 C -ATOM 592 O ARG B 24 14.426 -8.029 20.384 1.00 0.00 -0.271 OA -ATOM 593 CB ARG B 24 14.329 -10.788 21.779 1.00 0.00 0.036 C -ATOM 594 CG ARG B 24 14.726 -11.883 22.738 1.00 0.00 0.023 C -ATOM 595 CD ARG B 24 13.515 -12.492 23.409 1.00 0.00 0.138 C -ATOM 596 NE ARG B 24 13.905 -13.031 24.702 1.00 0.00 -0.227 N -ATOM 597 HE ARG B 24 13.865 -12.401 25.503 1.00 0.00 0.177 HD -ATOM 598 CZ ARG B 24 14.310 -14.280 24.926 1.00 0.00 0.665 C -ATOM 599 NH1 ARG B 24 14.363 -15.163 23.929 1.00 0.00 -0.235 N -ATOM 600 1HH1 ARG B 24 14.087 -14.883 22.988 1.00 0.00 0.174 HD -ATOM 601 2HH1 ARG B 24 14.673 -16.119 24.101 1.00 0.00 0.174 HD -ATOM 602 NH2 ARG B 24 14.670 -14.646 26.156 1.00 0.00 -0.235 N -ATOM 603 1HH2 ARG B 24 14.629 -13.970 26.919 1.00 0.00 0.174 HD -ATOM 604 2HH2 ARG B 24 14.980 -15.602 26.328 1.00 0.00 0.174 HD -ATOM 605 N ILE B 25 15.183 -9.460 18.838 1.00 0.00 -0.346 N -ATOM 606 HN ILE B 25 15.751 -10.285 18.644 1.00 0.00 0.163 HD -ATOM 607 CA ILE B 25 14.602 -8.718 17.742 1.00 0.00 0.180 C -ATOM 608 C ILE B 25 13.383 -9.505 17.294 1.00 0.00 0.241 C -ATOM 609 O ILE B 25 13.494 -10.684 16.932 1.00 0.00 -0.271 OA -ATOM 610 CB ILE B 25 15.607 -8.518 16.588 1.00 0.00 0.013 C -ATOM 611 CG1 ILE B 25 16.913 -7.930 17.118 1.00 0.00 0.002 C -ATOM 612 CG2 ILE B 25 15.009 -7.611 15.515 1.00 0.00 0.012 C -ATOM 613 CD1 ILE B 25 17.994 -7.711 16.059 1.00 0.00 0.005 C -ATOM 614 N LYS B 26 12.214 -8.867 17.343 1.00 0.00 -0.346 N -ATOM 615 HN LYS B 26 12.198 -7.876 17.584 1.00 0.00 0.163 HD -ATOM 616 CA LYS B 26 10.956 -9.552 17.060 1.00 0.00 0.176 C -ATOM 617 C LYS B 26 10.220 -8.950 15.874 1.00 0.00 0.241 C -ATOM 618 O LYS B 26 10.372 -7.764 15.563 1.00 0.00 -0.271 OA -ATOM 619 CB LYS B 26 10.031 -9.532 18.286 1.00 0.00 0.035 C -ATOM 620 CG LYS B 26 10.628 -10.143 19.536 1.00 0.00 0.004 C -ATOM 621 CD LYS B 26 9.623 -11.081 20.185 1.00 0.00 0.027 C -ATOM 622 CE LYS B 26 10.125 -11.545 21.539 1.00 0.00 0.229 C -ATOM 623 NZ LYS B 26 8.987 -12.024 22.370 1.00 0.00 -0.079 N -ATOM 624 HZ1 LYS B 26 9.325 -12.336 23.281 1.00 0.00 0.274 HD -ATOM 625 HZ2 LYS B 26 8.446 -12.747 21.896 1.00 0.00 0.274 HD -ATOM 626 HZ3 LYS B 26 8.254 -11.320 22.456 1.00 0.00 0.274 HD -ATOM 627 N GLN B 27 9.403 -9.762 15.215 1.00 0.00 -0.346 N -ATOM 628 HN GLN B 27 9.330 -10.743 15.483 1.00 0.00 0.163 HD -ATOM 629 CA GLN B 27 8.613 -9.245 14.109 1.00 0.00 0.177 C -ATOM 630 C GLN B 27 7.118 -9.557 14.205 1.00 0.00 0.241 C -ATOM 631 O GLN B 27 6.728 -10.608 14.701 1.00 0.00 -0.271 OA -ATOM 632 CB GLN B 27 9.213 -9.669 12.769 1.00 0.00 0.044 C -ATOM 633 CG GLN B 27 8.856 -11.041 12.280 1.00 0.00 0.105 C -ATOM 634 CD GLN B 27 8.802 -11.062 10.769 1.00 0.00 0.215 C -ATOM 635 NE2 GLN B 27 9.033 -12.223 10.180 1.00 0.00 -0.370 N -ATOM 636 1HE2 GLN B 27 9.227 -13.078 10.701 1.00 0.00 0.159 HD -ATOM 637 2HE2 GLN B 27 8.997 -12.237 9.161 1.00 0.00 0.159 HD -ATOM 638 OE1 GLN B 27 8.567 -10.027 10.138 1.00 0.00 -0.274 OA -ATOM 639 N GLN B 28 6.299 -8.632 13.717 1.00 0.00 -0.346 N -ATOM 640 HN GLN B 28 6.696 -7.851 13.195 1.00 0.00 0.163 HD -ATOM 641 CA GLN B 28 4.847 -8.693 13.901 1.00 0.00 0.177 C -ATOM 642 C GLN B 28 4.083 -9.772 13.113 1.00 0.00 0.240 C -ATOM 643 O GLN B 28 4.633 -10.466 12.265 1.00 0.00 -0.271 OA -ATOM 644 CB GLN B 28 4.208 -7.312 13.689 1.00 0.00 0.044 C -ATOM 645 CG GLN B 28 3.578 -6.707 14.958 1.00 0.00 0.105 C -ATOM 646 CD GLN B 28 2.261 -7.382 15.367 1.00 0.00 0.215 C -ATOM 647 NE2 GLN B 28 1.174 -6.608 15.362 1.00 0.00 -0.370 N -ATOM 648 1HE2 GLN B 28 0.299 -7.056 15.634 1.00 0.00 0.159 HD -ATOM 649 2HE2 GLN B 28 1.204 -5.625 15.093 1.00 0.00 0.159 HD -ATOM 650 OE1 GLN B 28 2.225 -8.577 15.694 1.00 0.00 -0.274 OA -ATOM 651 N GLY B 29 2.794 -9.884 13.421 1.00 0.00 -0.351 N -ATOM 652 HN GLY B 29 2.365 -9.157 13.994 1.00 0.00 0.163 HD -ATOM 653 CA GLY B 29 1.969 -10.995 12.978 1.00 0.00 0.225 C -ATOM 654 C GLY B 29 1.451 -10.965 11.556 1.00 0.00 0.236 C -ATOM 655 O GLY B 29 2.200 -10.693 10.619 1.00 0.00 -0.272 OA -ATOM 656 N ILE B 30 0.170 -11.290 11.391 1.00 0.00 -0.346 N -ATOM 657 HN ILE B 30 -0.236 -11.243 10.456 1.00 0.00 0.163 HD -ATOM 658 CA ILE B 30 -0.675 -11.714 12.512 1.00 0.00 0.180 C -ATOM 659 C ILE B 30 -0.178 -13.041 13.101 1.00 0.00 0.241 C -ATOM 660 O ILE B 30 0.850 -13.577 12.664 1.00 0.00 -0.271 OA -ATOM 661 CB ILE B 30 -2.164 -11.811 12.119 1.00 0.00 0.013 C -ATOM 662 CG1 ILE B 30 -2.527 -10.757 11.060 1.00 0.00 0.002 C -ATOM 663 CG2 ILE B 30 -3.054 -11.663 13.362 1.00 0.00 0.012 C -ATOM 664 CD1 ILE B 30 -2.338 -11.201 9.607 1.00 0.00 0.005 C -ATOM 665 N PHE B 31 -0.903 -13.551 14.095 1.00 0.00 -0.346 N -ATOM 666 HN PHE B 31 -1.816 -13.138 14.284 1.00 0.00 0.163 HD -ATOM 667 CA PHE B 31 -0.464 -14.676 14.938 1.00 0.00 0.180 C -ATOM 668 C PHE B 31 0.377 -14.176 16.121 1.00 0.00 0.241 C -ATOM 669 O PHE B 31 0.437 -14.823 17.169 1.00 0.00 -0.271 OA -ATOM 670 CB PHE B 31 0.291 -15.767 14.145 1.00 0.00 0.073 C -ATOM 671 CG PHE B 31 -0.441 -16.272 12.914 1.00 0.00 -0.056 A -ATOM 672 CD1 PHE B 31 -1.778 -16.664 12.976 1.00 0.00 0.007 A -ATOM 673 CD2 PHE B 31 0.226 -16.391 11.700 1.00 0.00 0.007 A -ATOM 674 CE1 PHE B 31 -2.447 -17.145 11.831 1.00 0.00 0.001 A -ATOM 675 CE2 PHE B 31 -0.433 -16.870 10.564 1.00 0.00 0.001 A -ATOM 676 CZ PHE B 31 -1.773 -17.251 10.630 1.00 0.00 0.000 A -ATOM 677 N GLY B 32 1.017 -13.020 15.949 1.00 0.00 -0.351 N -ATOM 678 HN GLY B 32 0.980 -12.565 15.037 1.00 0.00 0.163 HD -ATOM 679 CA GLY B 32 1.769 -12.386 17.028 1.00 0.00 0.225 C -ATOM 680 C GLY B 32 3.192 -12.057 16.635 1.00 0.00 0.236 C -ATOM 681 O GLY B 32 3.502 -11.904 15.451 1.00 0.00 -0.272 OA -ATOM 682 N LYS B 33 4.060 -11.948 17.636 1.00 0.00 -0.346 N -ATOM 683 HN LYS B 33 3.742 -12.111 18.591 1.00 0.00 0.163 HD -ATOM 684 CA LYS B 33 5.459 -11.600 17.400 1.00 0.00 0.176 C -ATOM 685 C LYS B 33 6.342 -12.841 17.418 1.00 0.00 0.241 C -ATOM 686 O LYS B 33 6.060 -13.798 18.140 1.00 0.00 -0.271 OA -ATOM 687 CB LYS B 33 5.952 -10.563 18.415 1.00 0.00 0.035 C -ATOM 688 CG LYS B 33 5.190 -9.254 18.371 1.00 0.00 0.004 C -ATOM 689 CD LYS B 33 5.622 -8.300 19.468 1.00 0.00 0.027 C -ATOM 690 CE LYS B 33 4.600 -7.158 19.634 1.00 0.00 0.229 C -ATOM 691 NZ LYS B 33 3.345 -7.547 20.387 1.00 0.00 -0.079 N -ATOM 692 HZ1 LYS B 33 2.669 -6.791 20.497 1.00 0.00 0.274 HD -ATOM 693 HZ2 LYS B 33 3.584 -7.946 21.295 1.00 0.00 0.274 HD -ATOM 694 HZ3 LYS B 33 2.905 -8.358 19.951 1.00 0.00 0.274 HD -ATOM 695 N THR B 34 7.407 -12.817 16.615 1.00 0.00 -0.344 N -ATOM 696 HN THR B 34 7.594 -11.975 16.071 1.00 0.00 0.163 HD -ATOM 697 CA THR B 34 8.311 -13.948 16.487 1.00 0.00 0.205 C -ATOM 698 C THR B 34 9.741 -13.445 16.521 1.00 0.00 0.243 C -ATOM 699 O THR B 34 10.085 -12.481 15.847 1.00 0.00 -0.271 OA -ATOM 700 CB THR B 34 8.063 -14.724 15.165 1.00 0.00 0.146 C -ATOM 701 CG2 THR B 34 9.188 -15.697 14.882 1.00 0.00 0.042 C -ATOM 702 OG1 THR B 34 6.867 -15.491 15.283 1.00 0.00 -0.393 OA -ATOM 703 HG1 THR B 34 6.161 -14.880 15.461 1.00 0.00 0.210 HD -ATOM 704 N GLN B 35 10.582 -14.103 17.303 1.00 0.00 -0.346 N -ATOM 705 HN GLN B 35 10.247 -14.881 17.872 1.00 0.00 0.163 HD -ATOM 706 CA GLN B 35 11.969 -13.721 17.351 1.00 0.00 0.177 C -ATOM 707 C GLN B 35 12.650 -14.078 16.037 1.00 0.00 0.241 C -ATOM 708 O GLN B 35 12.572 -15.226 15.588 1.00 0.00 -0.271 OA -ATOM 709 CB GLN B 35 12.660 -14.423 18.495 1.00 0.00 0.044 C -ATOM 710 CG GLN B 35 14.100 -14.010 18.654 1.00 0.00 0.105 C -ATOM 711 CD GLN B 35 14.688 -14.546 19.906 1.00 0.00 0.215 C -ATOM 712 NE2 GLN B 35 15.972 -14.879 19.856 1.00 0.00 -0.370 N -ATOM 713 1HE2 GLN B 35 16.539 -14.784 19.013 1.00 0.00 0.159 HD -ATOM 714 2HE2 GLN B 35 16.376 -15.248 20.717 1.00 0.00 0.159 HD -ATOM 715 OE1 GLN B 35 13.998 -14.661 20.931 1.00 0.00 -0.274 OA -ATOM 716 N VAL B 36 13.299 -13.090 15.423 1.00 0.00 -0.346 N -ATOM 717 HN VAL B 36 13.275 -12.154 15.827 1.00 0.00 0.163 HD -ATOM 718 CA VAL B 36 14.040 -13.309 14.194 1.00 0.00 0.180 C -ATOM 719 C VAL B 36 15.524 -13.181 14.484 1.00 0.00 0.241 C -ATOM 720 O VAL B 36 16.355 -13.539 13.662 1.00 0.00 -0.271 OA -ATOM 721 CB VAL B 36 13.625 -12.342 13.032 1.00 0.00 0.009 C -ATOM 722 CG1 VAL B 36 12.162 -12.522 12.677 1.00 0.00 0.012 C -ATOM 723 CG2 VAL B 36 13.887 -10.882 13.389 1.00 0.00 0.012 C -ATOM 724 N GLY B 37 15.869 -12.694 15.664 1.00 0.00 -0.351 N -ATOM 725 HN GLY B 37 15.159 -12.415 16.341 1.00 0.00 0.163 HD -ATOM 726 CA GLY B 37 17.288 -12.565 15.977 1.00 0.00 0.225 C -ATOM 727 C GLY B 37 17.537 -11.787 17.240 1.00 0.00 0.236 C -ATOM 728 O GLY B 37 16.610 -11.510 18.012 1.00 0.00 -0.272 OA -ATOM 729 N VAL B 38 18.800 -11.418 17.404 1.00 0.00 -0.346 N -ATOM 730 HN VAL B 38 19.437 -11.533 16.616 1.00 0.00 0.163 HD -ATOM 731 CA VAL B 38 19.330 -10.866 18.623 1.00 0.00 0.180 C -ATOM 732 C VAL B 38 20.245 -9.675 18.310 1.00 0.00 0.241 C -ATOM 733 O VAL B 38 20.910 -9.655 17.264 1.00 0.00 -0.271 OA -ATOM 734 CB VAL B 38 20.134 -11.965 19.397 1.00 0.00 0.009 C -ATOM 735 CG1 VAL B 38 20.710 -11.429 20.687 1.00 0.00 0.012 C -ATOM 736 CG2 VAL B 38 19.238 -13.182 19.706 1.00 0.00 0.012 C -ATOM 737 N GLY B 39 20.296 -8.697 19.221 1.00 0.00 -0.351 N -ATOM 738 HN GLY B 39 19.670 -8.732 20.026 1.00 0.00 0.163 HD -ATOM 739 CA GLY B 39 21.225 -7.584 19.089 1.00 0.00 0.225 C -ATOM 740 C GLY B 39 21.746 -7.027 20.396 1.00 0.00 0.236 C -ATOM 741 O GLY B 39 21.236 -7.344 21.456 1.00 0.00 -0.272 OA -ATOM 742 N VAL B 40 22.763 -6.174 20.308 1.00 0.00 -0.346 N -ATOM 743 HN VAL B 40 23.122 -5.927 19.386 1.00 0.00 0.163 HD -ATOM 744 CA VAL B 40 23.379 -5.582 21.486 1.00 0.00 0.180 C -ATOM 745 C VAL B 40 23.345 -4.065 21.426 1.00 0.00 0.241 C -ATOM 746 O VAL B 40 23.765 -3.464 20.439 1.00 0.00 -0.271 OA -ATOM 747 CB VAL B 40 24.839 -6.057 21.647 1.00 0.00 0.009 C -ATOM 748 CG1 VAL B 40 25.517 -5.357 22.823 1.00 0.00 0.012 C -ATOM 749 CG2 VAL B 40 24.874 -7.554 21.844 1.00 0.00 0.012 C -ATOM 750 N GLN B 41 22.840 -3.454 22.490 1.00 0.00 -0.346 N -ATOM 751 HN GLN B 41 22.427 -4.017 23.234 1.00 0.00 0.163 HD -ATOM 752 CA GLN B 41 22.858 -2.010 22.628 1.00 0.00 0.177 C -ATOM 753 C GLN B 41 24.047 -1.659 23.489 1.00 0.00 0.241 C -ATOM 754 O GLN B 41 24.165 -2.146 24.609 1.00 0.00 -0.271 OA -ATOM 755 CB GLN B 41 21.560 -1.497 23.256 1.00 0.00 0.044 C -ATOM 756 CG GLN B 41 21.546 0.013 23.584 1.00 0.00 0.105 C -ATOM 757 CD GLN B 41 21.151 0.904 22.393 1.00 0.00 0.215 C -ATOM 758 NE2 GLN B 41 21.085 2.201 22.641 1.00 0.00 -0.370 N -ATOM 759 1HE2 GLN B 41 21.293 2.592 23.560 1.00 0.00 0.159 HD -ATOM 760 2HE2 GLN B 41 20.823 2.792 21.852 1.00 0.00 0.159 HD -ATOM 761 OE1 GLN B 41 20.898 0.429 21.276 1.00 0.00 -0.274 OA -ATOM 762 N LYS B 42 24.940 -0.840 22.938 1.00 0.00 -0.346 N -ATOM 763 HN LYS B 42 24.788 -0.540 21.975 1.00 0.00 0.163 HD -ATOM 764 CA LYS B 42 26.124 -0.347 23.634 1.00 0.00 0.176 C -ATOM 765 C LYS B 42 26.366 1.087 23.214 1.00 0.00 0.241 C -ATOM 766 O LYS B 42 26.540 1.374 22.027 1.00 0.00 -0.271 OA -ATOM 767 CB LYS B 42 27.353 -1.191 23.300 1.00 0.00 0.035 C -ATOM 768 CG LYS B 42 28.550 -0.969 24.248 1.00 0.00 0.004 C -ATOM 769 CD LYS B 42 29.881 -1.171 23.510 1.00 0.00 0.027 C -ATOM 770 CE LYS B 42 31.132 -1.029 24.410 1.00 0.00 0.229 C -ATOM 771 NZ LYS B 42 32.395 -1.269 23.606 1.00 0.00 -0.079 N -ATOM 772 HZ1 LYS B 42 33.219 -1.175 24.199 1.00 0.00 0.274 HD -ATOM 773 HZ2 LYS B 42 32.445 -0.661 22.788 1.00 0.00 0.274 HD -ATOM 774 HZ3 LYS B 42 32.374 -2.169 23.126 1.00 0.00 0.274 HD -ATOM 775 N GLU B 43 26.348 1.990 24.192 1.00 0.00 -0.346 N -ATOM 776 HN GLU B 43 26.112 1.688 25.137 1.00 0.00 0.163 HD -ATOM 777 CA GLU B 43 26.655 3.399 23.958 1.00 0.00 0.177 C -ATOM 778 C GLU B 43 25.734 4.048 22.930 1.00 0.00 0.240 C -ATOM 779 O GLU B 43 26.206 4.746 22.035 1.00 0.00 -0.271 OA -ATOM 780 CB GLU B 43 28.116 3.555 23.522 1.00 0.00 0.045 C -ATOM 781 CG GLU B 43 29.133 3.161 24.588 1.00 0.00 0.116 C -ATOM 782 CD GLU B 43 30.551 3.010 24.041 1.00 0.00 0.172 C -ATOM 783 OE1 GLU B 43 30.731 3.019 22.801 1.00 0.00 -0.648 OA -ATOM 784 OE2 GLU B 43 31.490 2.880 24.859 1.00 0.00 -0.648 OA -ATOM 785 N GLY B 44 24.427 3.815 23.052 1.00 0.00 -0.351 N -ATOM 786 HN GLY B 44 24.104 3.181 23.783 1.00 0.00 0.163 HD -ATOM 787 CA GLY B 44 23.439 4.443 22.167 1.00 0.00 0.225 C -ATOM 788 C GLY B 44 23.247 3.791 20.802 1.00 0.00 0.236 C -ATOM 789 O GLY B 44 22.352 4.168 20.054 1.00 0.00 -0.272 OA -ATOM 790 N VAL B 45 24.080 2.806 20.476 1.00 0.00 -0.346 N -ATOM 791 HN VAL B 45 24.771 2.501 21.161 1.00 0.00 0.163 HD -ATOM 792 CA VAL B 45 24.042 2.143 19.170 1.00 0.00 0.180 C -ATOM 793 C VAL B 45 23.572 0.681 19.305 1.00 0.00 0.241 C -ATOM 794 O VAL B 45 24.016 -0.055 20.196 1.00 0.00 -0.271 OA -ATOM 795 CB VAL B 45 25.437 2.247 18.476 1.00 0.00 0.009 C -ATOM 796 CG1 VAL B 45 25.497 1.442 17.173 1.00 0.00 0.012 C -ATOM 797 CG2 VAL B 45 25.816 3.738 18.246 1.00 0.00 0.012 C -ATOM 798 N PHE B 46 22.656 0.280 18.427 1.00 0.00 -0.346 N -ATOM 799 HN PHE B 46 22.301 0.947 17.742 1.00 0.00 0.163 HD -ATOM 800 CA PHE B 46 22.148 -1.076 18.416 1.00 0.00 0.180 C -ATOM 801 C PHE B 46 22.851 -1.899 17.339 1.00 0.00 0.241 C -ATOM 802 O PHE B 46 22.769 -1.566 16.161 1.00 0.00 -0.271 OA -ATOM 803 CB PHE B 46 20.639 -1.068 18.201 1.00 0.00 0.073 C -ATOM 804 CG PHE B 46 19.996 -2.393 18.423 1.00 0.00 -0.056 A -ATOM 805 CD1 PHE B 46 19.756 -2.859 19.714 1.00 0.00 0.007 A -ATOM 806 CD2 PHE B 46 19.638 -3.193 17.340 1.00 0.00 0.007 A -ATOM 807 CE1 PHE B 46 19.151 -4.094 19.927 1.00 0.00 0.001 A -ATOM 808 CE2 PHE B 46 19.034 -4.435 17.540 1.00 0.00 0.001 A -ATOM 809 CZ PHE B 46 18.793 -4.888 18.833 1.00 0.00 0.000 A -ATOM 810 N HIS B 47 23.537 -2.966 17.762 1.00 0.00 -0.346 N -ATOM 811 HN HIS B 47 23.471 -3.222 18.747 1.00 0.00 0.163 HD -ATOM 812 CA HIS B 47 24.379 -3.788 16.886 1.00 0.00 0.182 C -ATOM 813 C HIS B 47 23.744 -5.135 16.625 1.00 0.00 0.241 C -ATOM 814 O HIS B 47 23.417 -5.850 17.550 1.00 0.00 -0.271 OA -ATOM 815 CB HIS B 47 25.759 -4.054 17.516 1.00 0.00 0.093 C -ATOM 816 CG HIS B 47 26.461 -2.823 17.995 1.00 0.00 0.028 A -ATOM 817 CD2 HIS B 47 27.539 -2.164 17.505 1.00 0.00 0.114 A -ATOM 818 ND1 HIS B 47 26.067 -2.133 19.123 1.00 0.00 -0.354 N -ATOM 819 HD1 HIS B 47 25.289 -2.389 19.730 1.00 0.00 0.166 HD -ATOM 820 CE1 HIS B 47 26.858 -1.087 19.292 1.00 0.00 0.180 A -ATOM 821 NE2 HIS B 47 27.761 -1.086 18.326 1.00 0.00 -0.360 N -ATOM 822 HE2 HIS B 47 28.503 -0.396 18.210 1.00 0.00 0.166 HD -ATOM 823 N THR B 48 23.596 -5.501 15.367 1.00 0.00 -0.344 N -ATOM 824 HN THR B 48 23.830 -4.853 14.615 1.00 0.00 0.163 HD -ATOM 825 CA THR B 48 23.101 -6.823 15.058 1.00 0.00 0.205 C -ATOM 826 C THR B 48 23.725 -7.350 13.772 1.00 0.00 0.243 C -ATOM 827 O THR B 48 24.716 -6.788 13.264 1.00 0.00 -0.271 OA -ATOM 828 CB THR B 48 21.517 -6.916 15.109 1.00 0.00 0.146 C -ATOM 829 CG2 THR B 48 20.829 -5.945 14.135 1.00 0.00 0.042 C -ATOM 830 OG1 THR B 48 21.104 -8.260 14.820 1.00 0.00 -0.393 OA -ATOM 831 HG1 THR B 48 20.156 -8.316 14.851 1.00 0.00 0.210 HD -ATOM 832 N MET B 49 23.200 -8.452 13.260 1.00 0.00 -0.346 N -ATOM 833 HN MET B 49 22.409 -8.903 13.719 1.00 0.00 0.163 HD -ATOM 834 CA MET B 49 23.757 -9.020 12.036 1.00 0.00 0.177 C -ATOM 835 C MET B 49 22.927 -8.617 10.825 1.00 0.00 0.241 C -ATOM 836 O MET B 49 21.697 -8.603 10.876 1.00 0.00 -0.271 OA -ATOM 837 CB MET B 49 23.882 -10.538 12.148 1.00 0.00 0.045 C -ATOM 838 CG MET B 49 24.835 -11.004 13.261 1.00 0.00 0.076 C -ATOM 839 SD MET B 49 25.236 -12.728 13.018 1.00 0.00 -0.173 SA -ATOM 840 CE MET B 49 26.784 -12.621 12.116 1.00 0.00 0.089 C -ATOM 841 N TRP B 50 23.601 -8.302 9.726 1.00 0.00 -0.346 N -ATOM 842 HN TRP B 50 24.619 -8.369 9.725 1.00 0.00 0.163 HD -ATOM 843 CA TRP B 50 22.907 -7.861 8.517 1.00 0.00 0.181 C -ATOM 844 C TRP B 50 21.714 -8.759 8.140 1.00 0.00 0.241 C -ATOM 845 O TRP B 50 20.623 -8.256 7.861 1.00 0.00 -0.271 OA -ATOM 846 CB TRP B 50 23.877 -7.728 7.340 1.00 0.00 0.075 C -ATOM 847 CG TRP B 50 23.174 -7.736 6.038 1.00 0.00 -0.028 A -ATOM 848 CD1 TRP B 50 23.090 -8.772 5.162 1.00 0.00 0.096 A -ATOM 849 CD2 TRP B 50 22.437 -6.653 5.459 1.00 0.00 -0.002 A -ATOM 850 CE2 TRP B 50 21.904 -7.123 4.239 1.00 0.00 0.042 A -ATOM 851 CE3 TRP B 50 22.143 -5.347 5.875 1.00 0.00 0.014 A -ATOM 852 NE1 TRP B 50 22.321 -8.419 4.083 1.00 0.00 -0.365 N -ATOM 853 HE1 TRP B 50 22.096 -9.023 3.293 1.00 0.00 0.165 HD -ATOM 854 CZ2 TRP B 50 21.114 -6.334 3.415 1.00 0.00 0.030 A -ATOM 855 CZ3 TRP B 50 21.348 -4.557 5.064 1.00 0.00 0.001 A -ATOM 856 CH2 TRP B 50 20.841 -5.056 3.838 1.00 0.00 0.002 A -ATOM 857 N HIS B 51 21.909 -10.078 8.145 1.00 0.00 -0.346 N -ATOM 858 HN HIS B 51 22.763 -10.463 8.548 1.00 0.00 0.163 HD -ATOM 859 CA HIS B 51 20.906 -10.975 7.577 1.00 0.00 0.182 C -ATOM 860 C HIS B 51 19.658 -11.086 8.453 1.00 0.00 0.241 C -ATOM 861 O HIS B 51 18.642 -11.603 8.010 1.00 0.00 -0.271 OA -ATOM 862 CB HIS B 51 21.499 -12.355 7.238 1.00 0.00 0.093 C -ATOM 863 CG HIS B 51 21.656 -13.255 8.427 1.00 0.00 0.028 A -ATOM 864 CD2 HIS B 51 20.748 -13.997 9.109 1.00 0.00 0.114 A -ATOM 865 ND1 HIS B 51 22.866 -13.443 9.066 1.00 0.00 -0.354 N -ATOM 866 HD1 HIS B 51 23.751 -13.017 8.791 1.00 0.00 0.166 HD -ATOM 867 CE1 HIS B 51 22.695 -14.263 10.091 1.00 0.00 0.180 A -ATOM 868 NE2 HIS B 51 21.420 -14.616 10.138 1.00 0.00 -0.360 N -ATOM 869 HE2 HIS B 51 21.004 -15.244 10.825 1.00 0.00 0.166 HD -ATOM 870 N VAL B 52 19.730 -10.587 9.687 1.00 0.00 -0.346 N -ATOM 871 HN VAL B 52 20.608 -10.175 10.002 1.00 0.00 0.163 HD -ATOM 872 CA VAL B 52 18.587 -10.611 10.607 1.00 0.00 0.180 C -ATOM 873 C VAL B 52 17.534 -9.547 10.241 1.00 0.00 0.241 C -ATOM 874 O VAL B 52 16.332 -9.830 10.242 1.00 0.00 -0.271 OA -ATOM 875 CB VAL B 52 19.048 -10.493 12.096 1.00 0.00 0.009 C -ATOM 876 CG1 VAL B 52 17.909 -10.106 13.016 1.00 0.00 0.012 C -ATOM 877 CG2 VAL B 52 19.673 -11.811 12.570 1.00 0.00 0.012 C -ATOM 878 N THR B 53 17.983 -8.343 9.896 1.00 0.00 -0.344 N -ATOM 879 HN THR B 53 18.988 -8.199 9.796 1.00 0.00 0.163 HD -ATOM 880 CA THR B 53 17.074 -7.218 9.656 1.00 0.00 0.205 C -ATOM 881 C THR B 53 17.062 -6.765 8.195 1.00 0.00 0.243 C -ATOM 882 O THR B 53 16.067 -6.206 7.722 1.00 0.00 -0.271 OA -ATOM 883 CB THR B 53 17.453 -5.990 10.520 1.00 0.00 0.146 C -ATOM 884 CG2 THR B 53 17.605 -6.378 11.996 1.00 0.00 0.042 C -ATOM 885 OG1 THR B 53 18.678 -5.425 10.024 1.00 0.00 -0.393 OA -ATOM 886 HG1 THR B 53 18.911 -4.672 10.554 1.00 0.00 0.210 HD -ATOM 887 N ARG B 54 18.177 -7.002 7.499 1.00 0.00 -0.346 N -ATOM 888 HN ARG B 54 18.909 -7.564 7.933 1.00 0.00 0.163 HD -ATOM 889 CA ARG B 54 18.403 -6.493 6.138 1.00 0.00 0.176 C -ATOM 890 C ARG B 54 18.153 -4.978 6.015 1.00 0.00 0.240 C -ATOM 891 O ARG B 54 17.742 -4.481 4.964 1.00 0.00 -0.271 OA -ATOM 892 CB ARG B 54 17.629 -7.309 5.079 1.00 0.00 0.036 C -ATOM 893 CG ARG B 54 17.973 -8.791 5.094 1.00 0.00 0.023 C -ATOM 894 CD ARG B 54 17.638 -9.573 3.811 1.00 0.00 0.138 C -ATOM 895 NE ARG B 54 18.237 -10.916 3.875 1.00 0.00 -0.227 N -ATOM 896 HE ARG B 54 19.146 -11.049 3.432 1.00 0.00 0.177 HD -ATOM 897 CZ ARG B 54 17.678 -11.974 4.471 1.00 0.00 0.665 C -ATOM 898 NH1 ARG B 54 16.481 -11.897 5.050 1.00 0.00 -0.235 N -ATOM 899 1HH1 ARG B 54 16.054 -12.704 5.505 1.00 0.00 0.174 HD -ATOM 900 2HH1 ARG B 54 15.986 -11.005 5.035 1.00 0.00 0.174 HD -ATOM 901 NH2 ARG B 54 18.319 -13.130 4.490 1.00 0.00 -0.235 N -ATOM 902 1HH2 ARG B 54 17.892 -13.937 4.945 1.00 0.00 0.174 HD -ATOM 903 2HH2 ARG B 54 19.236 -13.189 4.047 1.00 0.00 0.174 HD -ATOM 904 N GLY B 55 18.433 -4.255 7.099 1.00 0.00 -0.351 N -ATOM 905 HN GLY B 55 18.721 -4.737 7.951 1.00 0.00 0.163 HD -ATOM 906 CA GLY B 55 18.343 -2.800 7.112 1.00 0.00 0.225 C -ATOM 907 C GLY B 55 16.975 -2.253 7.468 1.00 0.00 0.236 C -ATOM 908 O GLY B 55 16.780 -1.049 7.471 1.00 0.00 -0.272 OA -ATOM 909 N ALA B 56 16.027 -3.134 7.767 1.00 0.00 -0.347 N -ATOM 910 HN ALA B 56 16.259 -4.127 7.780 1.00 0.00 0.163 HD -ATOM 911 CA ALA B 56 14.663 -2.721 8.077 1.00 0.00 0.172 C -ATOM 912 C ALA B 56 14.643 -1.832 9.312 1.00 0.00 0.240 C -ATOM 913 O ALA B 56 15.527 -1.919 10.166 1.00 0.00 -0.271 OA -ATOM 914 CB ALA B 56 13.768 -3.935 8.270 1.00 0.00 0.042 C -ATOM 915 N VAL B 57 13.638 -0.972 9.399 1.00 0.00 -0.346 N -ATOM 916 HN VAL B 57 12.920 -0.969 8.674 1.00 0.00 0.163 HD -ATOM 917 CA VAL B 57 13.536 -0.036 10.501 1.00 0.00 0.180 C -ATOM 918 C VAL B 57 13.178 -0.789 11.774 1.00 0.00 0.241 C -ATOM 919 O VAL B 57 12.316 -1.666 11.763 1.00 0.00 -0.271 OA -ATOM 920 CB VAL B 57 12.495 1.068 10.207 1.00 0.00 0.009 C -ATOM 921 CG1 VAL B 57 12.371 2.021 11.376 1.00 0.00 0.012 C -ATOM 922 CG2 VAL B 57 12.881 1.838 8.947 1.00 0.00 0.012 C -ATOM 923 N LEU B 58 13.874 -0.472 12.857 1.00 0.00 -0.346 N -ATOM 924 HN LEU B 58 14.676 0.152 12.772 1.00 0.00 0.163 HD -ATOM 925 CA LEU B 58 13.515 -0.997 14.160 1.00 0.00 0.177 C -ATOM 926 C LEU B 58 12.623 -0.003 14.892 1.00 0.00 0.241 C -ATOM 927 O LEU B 58 12.608 1.197 14.590 1.00 0.00 -0.271 OA -ATOM 928 CB LEU B 58 14.764 -1.301 14.994 1.00 0.00 0.038 C -ATOM 929 CG LEU B 58 15.827 -2.222 14.389 1.00 0.00 -0.020 C -ATOM 930 CD1 LEU B 58 16.988 -2.334 15.339 1.00 0.00 0.009 C -ATOM 931 CD2 LEU B 58 15.291 -3.593 14.044 1.00 0.00 0.009 C -ATOM 932 N THR B 59 11.870 -0.500 15.862 1.00 0.00 -0.344 N -ATOM 933 HN THR B 59 11.970 -1.478 16.134 1.00 0.00 0.163 HD -ATOM 934 CA THR B 59 10.907 0.340 16.536 1.00 0.00 0.205 C -ATOM 935 C THR B 59 10.904 0.056 18.038 1.00 0.00 0.243 C -ATOM 936 O THR B 59 10.822 -1.101 18.472 1.00 0.00 -0.271 OA -ATOM 937 CB THR B 59 9.517 0.215 15.864 1.00 0.00 0.146 C -ATOM 938 CG2 THR B 59 8.529 -0.623 16.683 1.00 0.00 0.042 C -ATOM 939 OG1 THR B 59 8.984 1.522 15.648 1.00 0.00 -0.393 OA -ATOM 940 HG1 THR B 59 9.596 2.041 15.140 1.00 0.00 0.210 HD -ATOM 941 N HIS B 60 11.050 1.115 18.831 1.00 0.00 -0.346 N -ATOM 942 HN HIS B 60 11.239 2.032 18.426 1.00 0.00 0.163 HD -ATOM 943 CA HIS B 60 10.940 0.966 20.277 1.00 0.00 0.182 C -ATOM 944 C HIS B 60 10.016 2.002 20.865 1.00 0.00 0.241 C -ATOM 945 O HIS B 60 10.140 3.206 20.589 1.00 0.00 -0.271 OA -ATOM 946 CB HIS B 60 12.296 0.976 20.977 1.00 0.00 0.093 C -ATOM 947 CG HIS B 60 12.222 0.558 22.412 1.00 0.00 0.028 A -ATOM 948 CD2 HIS B 60 11.998 -0.652 22.976 1.00 0.00 0.114 A -ATOM 949 ND1 HIS B 60 12.367 1.447 23.457 1.00 0.00 -0.354 N -ATOM 950 HD1 HIS B 60 12.538 2.448 23.361 1.00 0.00 0.166 HD -ATOM 951 CE1 HIS B 60 12.250 0.797 24.603 1.00 0.00 0.180 A -ATOM 952 NE2 HIS B 60 12.028 -0.478 24.339 1.00 0.00 -0.360 N -ATOM 953 HE2 HIS B 60 11.900 -1.214 25.034 1.00 0.00 0.166 HD -ATOM 954 N ASN B 61 9.103 1.507 21.695 1.00 0.00 -0.346 N -ATOM 955 HN ASN B 61 9.227 0.554 22.038 1.00 0.00 0.163 HD -ATOM 956 CA ASN B 61 7.932 2.257 22.141 1.00 0.00 0.185 C -ATOM 957 C ASN B 61 6.966 2.489 20.958 1.00 0.00 0.241 C -ATOM 958 O ASN B 61 6.288 1.536 20.560 1.00 0.00 -0.271 OA -ATOM 959 CB ASN B 61 8.310 3.520 22.939 1.00 0.00 0.137 C -ATOM 960 CG ASN B 61 9.222 3.212 24.125 1.00 0.00 0.217 C -ATOM 961 ND2 ASN B 61 10.327 3.946 24.232 1.00 0.00 -0.370 N -ATOM 962 1HD2 ASN B 61 10.936 3.740 25.024 1.00 0.00 0.159 HD -ATOM 963 2HD2 ASN B 61 10.563 4.683 23.567 1.00 0.00 0.159 HD -ATOM 964 OD1 ASN B 61 8.936 2.319 24.931 1.00 0.00 -0.274 OA -ATOM 965 N GLY B 62 6.924 3.668 20.331 1.00 0.00 -0.351 N -ATOM 966 HN GLY B 62 6.146 3.819 19.689 1.00 0.00 0.163 HD -ATOM 967 CA GLY B 62 7.881 4.763 20.472 1.00 0.00 0.225 C -ATOM 968 C GLY B 62 8.135 5.294 19.076 1.00 0.00 0.236 C -ATOM 969 O GLY B 62 7.188 5.576 18.335 1.00 0.00 -0.272 OA -ATOM 970 N LYS B 63 9.401 5.431 18.698 1.00 0.00 -0.346 N -ATOM 971 HN LYS B 63 10.159 5.226 19.349 1.00 0.00 0.163 HD -ATOM 972 CA LYS B 63 9.694 5.878 17.342 1.00 0.00 0.176 C -ATOM 973 C LYS B 63 10.782 5.068 16.616 1.00 0.00 0.241 C -ATOM 974 O LYS B 63 11.277 4.054 17.115 1.00 0.00 -0.271 OA -ATOM 975 CB LYS B 63 9.919 7.404 17.265 1.00 0.00 0.035 C -ATOM 976 CG LYS B 63 8.605 8.200 17.093 1.00 0.00 0.004 C -ATOM 977 CD LYS B 63 8.749 9.480 16.251 1.00 0.00 0.027 C -ATOM 978 CE LYS B 63 8.746 10.745 17.108 1.00 0.00 0.229 C -ATOM 979 NZ LYS B 63 10.085 11.054 17.685 1.00 0.00 -0.079 N -ATOM 980 HZ1 LYS B 63 10.083 11.898 18.257 1.00 0.00 0.274 HD -ATOM 981 HZ2 LYS B 63 10.794 11.110 16.954 1.00 0.00 0.274 HD -ATOM 982 HZ3 LYS B 63 10.450 10.258 18.209 1.00 0.00 0.274 HD -ATOM 983 N ARG B 64 11.118 5.535 15.420 1.00 0.00 -0.346 N -ATOM 984 HN ARG B 64 10.731 6.432 15.125 1.00 0.00 0.163 HD -ATOM 985 CA ARG B 64 12.005 4.839 14.511 1.00 0.00 0.176 C -ATOM 986 C ARG B 64 13.460 4.806 14.990 1.00 0.00 0.241 C -ATOM 987 O ARG B 64 13.932 5.701 15.697 1.00 0.00 -0.271 OA -ATOM 988 CB ARG B 64 11.900 5.446 13.107 1.00 0.00 0.036 C -ATOM 989 CG ARG B 64 10.536 5.252 12.451 1.00 0.00 0.023 C -ATOM 990 CD ARG B 64 10.464 5.952 11.102 1.00 0.00 0.138 C -ATOM 991 NE ARG B 64 9.228 5.632 10.380 1.00 0.00 -0.227 N -ATOM 992 HE ARG B 64 9.173 4.723 9.921 1.00 0.00 0.177 HD -ATOM 993 CZ ARG B 64 8.169 6.439 10.277 1.00 0.00 0.665 C -ATOM 994 NH1 ARG B 64 8.169 7.641 10.850 1.00 0.00 -0.235 N -ATOM 995 1HH1 ARG B 64 8.991 7.945 11.372 1.00 0.00 0.174 HD -ATOM 996 2HH1 ARG B 64 7.360 8.257 10.771 1.00 0.00 0.174 HD -ATOM 997 NH2 ARG B 64 7.097 6.042 9.596 1.00 0.00 -0.235 N -ATOM 998 1HH2 ARG B 64 7.097 5.121 9.157 1.00 0.00 0.174 HD -ATOM 999 2HH2 ARG B 64 6.288 6.658 9.517 1.00 0.00 0.174 HD -ATOM 1000 N LEU B 65 14.134 3.725 14.622 1.00 0.00 -0.346 N -ATOM 1001 HN LEU B 65 13.616 2.969 14.174 1.00 0.00 0.163 HD -ATOM 1002 CA LEU B 65 15.556 3.548 14.814 1.00 0.00 0.177 C -ATOM 1003 C LEU B 65 16.014 3.012 13.473 1.00 0.00 0.241 C -ATOM 1004 O LEU B 65 15.494 2.008 12.979 1.00 0.00 -0.271 OA -ATOM 1005 CB LEU B 65 15.815 2.555 15.942 1.00 0.00 0.038 C -ATOM 1006 CG LEU B 65 17.213 2.348 16.535 1.00 0.00 -0.020 C -ATOM 1007 CD1 LEU B 65 18.040 3.638 16.612 1.00 0.00 0.009 C -ATOM 1008 CD2 LEU B 65 17.072 1.693 17.918 1.00 0.00 0.009 C -ATOM 1009 N GLU B 66 16.962 3.714 12.869 1.00 0.00 -0.346 N -ATOM 1010 HN GLU B 66 17.488 4.406 13.403 1.00 0.00 0.163 HD -ATOM 1011 CA GLU B 66 17.267 3.520 11.468 1.00 0.00 0.177 C -ATOM 1012 C GLU B 66 18.736 3.137 11.301 1.00 0.00 0.243 C -ATOM 1013 O GLU B 66 19.567 3.515 12.125 1.00 0.00 -0.271 OA -ATOM 1014 CB GLU B 66 16.916 4.796 10.698 1.00 0.00 0.045 C -ATOM 1015 CG GLU B 66 15.903 4.572 9.595 1.00 0.00 0.116 C -ATOM 1016 CD GLU B 66 15.153 5.830 9.220 1.00 0.00 0.172 C -ATOM 1017 OE1 GLU B 66 15.807 6.842 8.890 1.00 0.00 -0.648 OA -ATOM 1018 OE2 GLU B 66 13.901 5.811 9.245 1.00 0.00 -0.648 OA -ATOM 1019 N PRO B 67 19.064 2.370 10.249 1.00 0.00 -0.337 N -ATOM 1020 CA PRO B 67 20.450 1.903 10.141 1.00 0.00 0.179 C -ATOM 1021 C PRO B 67 21.421 3.021 9.791 1.00 0.00 0.241 C -ATOM 1022 O PRO B 67 21.087 3.911 9.027 1.00 0.00 -0.271 OA -ATOM 1023 CB PRO B 67 20.393 0.851 9.014 1.00 0.00 0.037 C -ATOM 1024 CG PRO B 67 19.193 1.226 8.200 1.00 0.00 0.022 C -ATOM 1025 CD PRO B 67 18.205 1.850 9.165 1.00 0.00 0.127 C -ATOM 1026 N ASN B 68 22.620 2.961 10.353 1.00 0.00 -0.346 N -ATOM 1027 HN ASN B 68 22.831 2.192 10.989 1.00 0.00 0.163 HD -ATOM 1028 CA ASN B 68 23.641 3.958 10.090 1.00 0.00 0.185 C -ATOM 1029 C ASN B 68 24.882 3.369 9.432 1.00 0.00 0.241 C -ATOM 1030 O ASN B 68 25.597 4.059 8.700 1.00 0.00 -0.271 OA -ATOM 1031 CB ASN B 68 24.028 4.688 11.380 1.00 0.00 0.137 C -ATOM 1032 CG ASN B 68 22.972 5.676 11.827 1.00 0.00 0.217 C -ATOM 1033 ND2 ASN B 68 21.794 5.177 12.185 1.00 0.00 -0.370 N -ATOM 1034 1HD2 ASN B 68 21.597 4.176 12.173 1.00 0.00 0.159 HD -ATOM 1035 2HD2 ASN B 68 21.082 5.843 12.486 1.00 0.00 0.159 HD -ATOM 1036 OD1 ASN B 68 23.209 6.882 11.842 1.00 0.00 -0.274 OA -ATOM 1037 N TRP B 69 25.152 2.105 9.711 1.00 0.00 -0.346 N -ATOM 1038 HN TRP B 69 24.559 1.601 10.370 1.00 0.00 0.163 HD -ATOM 1039 CA TRP B 69 26.278 1.420 9.096 1.00 0.00 0.181 C -ATOM 1040 C TRP B 69 25.937 -0.058 8.846 1.00 0.00 0.241 C -ATOM 1041 O TRP B 69 25.331 -0.701 9.678 1.00 0.00 -0.271 OA -ATOM 1042 CB TRP B 69 27.552 1.567 9.954 1.00 0.00 0.075 C -ATOM 1043 CG TRP B 69 28.723 0.791 9.406 1.00 0.00 -0.028 A -ATOM 1044 CD1 TRP B 69 29.652 1.232 8.503 1.00 0.00 0.096 A -ATOM 1045 CD2 TRP B 69 29.082 -0.565 9.718 1.00 0.00 -0.002 A -ATOM 1046 CE2 TRP B 69 30.242 -0.874 8.968 1.00 0.00 0.042 A -ATOM 1047 CE3 TRP B 69 28.542 -1.545 10.566 1.00 0.00 0.014 A -ATOM 1048 NE1 TRP B 69 30.564 0.237 8.231 1.00 0.00 -0.365 N -ATOM 1049 HE1 TRP B 69 31.351 0.314 7.586 1.00 0.00 0.165 HD -ATOM 1050 CZ2 TRP B 69 30.866 -2.124 9.032 1.00 0.00 0.030 A -ATOM 1051 CZ3 TRP B 69 29.163 -2.788 10.635 1.00 0.00 0.001 A -ATOM 1052 CH2 TRP B 69 30.316 -3.066 9.872 1.00 0.00 0.002 A -ATOM 1053 N ALA B 70 26.324 -0.593 7.699 1.00 0.00 -0.346 N -ATOM 1054 HN ALA B 70 26.806 -0.017 7.008 1.00 0.00 0.163 HD -ATOM 1055 CA ALA B 70 26.067 -1.998 7.416 1.00 0.00 0.172 C -ATOM 1056 C ALA B 70 27.124 -2.507 6.474 1.00 0.00 0.240 C -ATOM 1057 O ALA B 70 27.625 -1.750 5.649 1.00 0.00 -0.271 OA -ATOM 1058 CB ALA B 70 24.674 -2.191 6.806 1.00 0.00 0.042 C -ATOM 1059 N SER B 71 27.465 -3.785 6.613 1.00 0.00 -0.344 N -ATOM 1060 HN SER B 71 27.094 -4.306 7.408 1.00 0.00 0.163 HD -ATOM 1061 CA SER B 71 28.344 -4.470 5.680 1.00 0.00 0.200 C -ATOM 1062 C SER B 71 27.889 -5.895 5.423 1.00 0.00 0.243 C -ATOM 1063 O SER B 71 27.892 -6.727 6.327 1.00 0.00 -0.271 OA -ATOM 1064 CB SER B 71 29.778 -4.469 6.200 1.00 0.00 0.199 C -ATOM 1065 OG SER B 71 30.526 -5.459 5.529 1.00 0.00 -0.398 OA -ATOM 1066 HG SER B 71 31.419 -5.458 5.853 1.00 0.00 0.209 HD -ATOM 1067 N VAL B 72 27.520 -6.180 4.182 1.00 0.00 -0.346 N -ATOM 1068 HN VAL B 72 27.531 -5.442 3.478 1.00 0.00 0.163 HD -ATOM 1069 CA VAL B 72 27.094 -7.537 3.794 1.00 0.00 0.180 C -ATOM 1070 C VAL B 72 28.184 -8.612 3.988 1.00 0.00 0.241 C -ATOM 1071 O VAL B 72 27.908 -9.667 4.552 1.00 0.00 -0.271 OA -ATOM 1072 CB VAL B 72 26.506 -7.585 2.354 1.00 0.00 0.009 C -ATOM 1073 CG1 VAL B 72 26.036 -8.999 2.013 1.00 0.00 0.012 C -ATOM 1074 CG2 VAL B 72 25.323 -6.636 2.250 1.00 0.00 0.012 C -ATOM 1075 N LYS B 73 29.412 -8.337 3.551 1.00 0.00 -0.346 N -ATOM 1076 HN LYS B 73 29.593 -7.432 3.117 1.00 0.00 0.163 HD -ATOM 1077 CA LYS B 73 30.508 -9.298 3.677 1.00 0.00 0.176 C -ATOM 1078 C LYS B 73 30.737 -9.672 5.146 1.00 0.00 0.241 C -ATOM 1079 O LYS B 73 30.887 -10.852 5.488 1.00 0.00 -0.271 OA -ATOM 1080 CB LYS B 73 31.776 -8.723 3.044 1.00 0.00 0.035 C -ATOM 1081 CG LYS B 73 32.919 -9.710 2.851 1.00 0.00 0.004 C -ATOM 1082 CD LYS B 73 34.208 -8.972 2.493 1.00 0.00 0.027 C -ATOM 1083 CE LYS B 73 35.436 -9.837 2.763 1.00 0.00 0.229 C -ATOM 1084 NZ LYS B 73 35.701 -10.737 1.610 1.00 0.00 -0.079 N -ATOM 1085 HZ1 LYS B 73 36.522 -11.315 1.790 1.00 0.00 0.274 HD -ATOM 1086 HZ2 LYS B 73 35.787 -10.219 0.736 1.00 0.00 0.274 HD -ATOM 1087 HZ3 LYS B 73 34.885 -11.300 1.373 1.00 0.00 0.274 HD -ATOM 1088 N LYS B 74 30.733 -8.656 6.006 1.00 0.00 -0.346 N -ATOM 1089 HN LYS B 74 30.629 -7.713 5.632 1.00 0.00 0.163 HD -ATOM 1090 CA LYS B 74 30.868 -8.809 7.445 1.00 0.00 0.176 C -ATOM 1091 C LYS B 74 29.629 -9.450 8.039 1.00 0.00 0.241 C -ATOM 1092 O LYS B 74 29.710 -10.084 9.103 1.00 0.00 -0.271 OA -ATOM 1093 CB LYS B 74 31.011 -7.424 8.081 1.00 0.00 0.035 C -ATOM 1094 CG LYS B 74 32.398 -7.010 8.571 1.00 0.00 0.004 C -ATOM 1095 CD LYS B 74 33.514 -7.387 7.630 1.00 0.00 0.027 C -ATOM 1096 CE LYS B 74 34.824 -6.769 8.110 1.00 0.00 0.229 C -ATOM 1097 NZ LYS B 74 34.942 -5.335 7.639 1.00 0.00 -0.079 N -ATOM 1098 HZ1 LYS B 74 35.818 -4.922 7.960 1.00 0.00 0.274 HD -ATOM 1099 HZ2 LYS B 74 34.135 -4.777 7.919 1.00 0.00 0.274 HD -ATOM 1100 HZ3 LYS B 74 34.836 -5.259 6.627 1.00 0.00 0.274 HD -ATOM 1101 N ASP B 75 28.479 -9.238 7.385 1.00 0.00 -0.346 N -ATOM 1102 HN ASP B 75 28.516 -8.777 6.476 1.00 0.00 0.163 HD -ATOM 1103 CA ASP B 75 27.171 -9.636 7.913 1.00 0.00 0.186 C -ATOM 1104 C ASP B 75 26.912 -8.959 9.241 1.00 0.00 0.241 C -ATOM 1105 O ASP B 75 26.552 -9.616 10.222 1.00 0.00 -0.271 OA -ATOM 1106 CB ASP B 75 27.045 -11.159 8.071 1.00 0.00 0.147 C -ATOM 1107 CG ASP B 75 25.595 -11.615 8.218 1.00 0.00 0.175 C -ATOM 1108 OD1 ASP B 75 24.665 -10.821 7.902 1.00 0.00 -0.648 OA -ATOM 1109 OD2 ASP B 75 25.379 -12.775 8.654 1.00 0.00 -0.648 OA -ATOM 1110 N LEU B 76 27.112 -7.645 9.263 1.00 0.00 -0.346 N -ATOM 1111 HN LEU B 76 27.424 -7.188 8.406 1.00 0.00 0.163 HD -ATOM 1112 CA LEU B 76 26.908 -6.824 10.450 1.00 0.00 0.177 C -ATOM 1113 C LEU B 76 26.164 -5.532 10.089 1.00 0.00 0.241 C -ATOM 1114 O LEU B 76 26.273 -5.034 8.963 1.00 0.00 -0.271 OA -ATOM 1115 CB LEU B 76 28.247 -6.498 11.121 1.00 0.00 0.038 C -ATOM 1116 CG LEU B 76 29.133 -7.659 11.620 1.00 0.00 -0.020 C -ATOM 1117 CD1 LEU B 76 30.523 -7.171 12.035 1.00 0.00 0.009 C -ATOM 1118 CD2 LEU B 76 28.465 -8.365 12.779 1.00 0.00 0.009 C -ATOM 1119 N ILE B 77 25.390 -5.015 11.044 1.00 0.00 -0.346 N -ATOM 1120 HN ILE B 77 25.282 -5.522 11.922 1.00 0.00 0.163 HD -ATOM 1121 CA ILE B 77 24.691 -3.742 10.869 1.00 0.00 0.180 C -ATOM 1122 C ILE B 77 24.585 -2.999 12.216 1.00 0.00 0.241 C -ATOM 1123 O ILE B 77 24.549 -3.625 13.282 1.00 0.00 -0.271 OA -ATOM 1124 CB ILE B 77 23.298 -3.974 10.212 1.00 0.00 0.013 C -ATOM 1125 CG1 ILE B 77 22.609 -2.644 9.861 1.00 0.00 0.002 C -ATOM 1126 CG2 ILE B 77 22.440 -4.902 11.068 1.00 0.00 0.012 C -ATOM 1127 CD1 ILE B 77 21.362 -2.809 8.997 1.00 0.00 0.005 C -ATOM 1128 N SER B 78 24.580 -1.669 12.179 1.00 0.00 -0.344 N -ATOM 1129 HN SER B 78 24.687 -1.186 11.287 1.00 0.00 0.163 HD -ATOM 1130 CA SER B 78 24.422 -0.897 13.410 1.00 0.00 0.200 C -ATOM 1131 C SER B 78 23.385 0.200 13.256 1.00 0.00 0.243 C -ATOM 1132 O SER B 78 23.327 0.886 12.231 1.00 0.00 -0.271 OA -ATOM 1133 CB SER B 78 25.771 -0.361 13.909 1.00 0.00 0.199 C -ATOM 1134 OG SER B 78 26.304 0.618 13.036 1.00 0.00 -0.398 OA -ATOM 1135 HG SER B 78 27.139 0.950 13.345 1.00 0.00 0.209 HD -ATOM 1136 N TYR B 79 22.556 0.351 14.278 1.00 0.00 -0.346 N -ATOM 1137 HN TYR B 79 22.671 -0.238 15.103 1.00 0.00 0.163 HD -ATOM 1138 CA TYR B 79 21.480 1.341 14.253 1.00 0.00 0.180 C -ATOM 1139 C TYR B 79 21.782 2.469 15.226 1.00 0.00 0.241 C -ATOM 1140 O TYR B 79 22.123 2.215 16.381 1.00 0.00 -0.271 OA -ATOM 1141 CB TYR B 79 20.150 0.692 14.627 1.00 0.00 0.073 C -ATOM 1142 CG TYR B 79 19.564 -0.230 13.590 1.00 0.00 -0.056 A -ATOM 1143 CD1 TYR B 79 20.089 -1.511 13.370 1.00 0.00 0.010 A -ATOM 1144 CD2 TYR B 79 18.460 0.159 12.853 1.00 0.00 0.010 A -ATOM 1145 CE1 TYR B 79 19.535 -2.364 12.414 1.00 0.00 0.037 A -ATOM 1146 CE2 TYR B 79 17.905 -0.667 11.899 1.00 0.00 0.037 A -ATOM 1147 CZ TYR B 79 18.432 -1.924 11.685 1.00 0.00 0.065 A -ATOM 1148 OH TYR B 79 17.845 -2.732 10.741 1.00 0.00 -0.361 OA -ATOM 1149 HH TYR B 79 17.093 -2.432 10.244 1.00 0.00 0.217 HD -ATOM 1150 N GLY B 80 21.684 3.711 14.749 1.00 0.00 -0.351 N -ATOM 1151 HN GLY B 80 21.503 3.842 13.754 1.00 0.00 0.163 HD -ATOM 1152 CA GLY B 80 21.827 4.901 15.606 1.00 0.00 0.225 C -ATOM 1153 C GLY B 80 23.207 5.537 15.641 1.00 0.00 0.235 C -ATOM 1154 O GLY B 80 23.397 6.613 16.214 1.00 0.00 -0.272 OA -ATOM 1155 N GLY B 81 24.175 4.869 15.033 1.00 0.00 -0.351 N -ATOM 1156 HN GLY B 81 23.951 3.984 14.577 1.00 0.00 0.163 HD -ATOM 1157 CA GLY B 81 25.548 5.353 14.992 1.00 0.00 0.225 C -ATOM 1158 C GLY B 81 26.407 4.307 14.322 1.00 0.00 0.235 C -ATOM 1159 O GLY B 81 25.896 3.278 13.854 1.00 0.00 -0.272 OA -ATOM 1160 N GLY B 82 27.707 4.571 14.266 1.00 0.00 -0.351 N -ATOM 1161 HN GLY B 82 28.046 5.471 14.605 1.00 0.00 0.163 HD -ATOM 1162 CA GLY B 82 28.658 3.611 13.735 1.00 0.00 0.225 C -ATOM 1163 C GLY B 82 28.946 2.535 14.772 1.00 0.00 0.236 C -ATOM 1164 O GLY B 82 28.526 2.641 15.923 1.00 0.00 -0.272 OA -ATOM 1165 N TRP B 83 29.673 1.508 14.355 1.00 0.00 -0.346 N -ATOM 1166 HN TRP B 83 30.017 1.519 13.395 1.00 0.00 0.163 HD -ATOM 1167 CA TRP B 83 30.007 0.365 15.194 1.00 0.00 0.181 C -ATOM 1168 C TRP B 83 30.802 0.770 16.436 1.00 0.00 0.241 C -ATOM 1169 O TRP B 83 31.790 1.495 16.329 1.00 0.00 -0.271 OA -ATOM 1170 CB TRP B 83 30.815 -0.628 14.363 1.00 0.00 0.075 C -ATOM 1171 CG TRP B 83 30.827 -2.004 14.900 1.00 0.00 -0.028 A -ATOM 1172 CD1 TRP B 83 31.841 -2.606 15.586 1.00 0.00 0.096 A -ATOM 1173 CD2 TRP B 83 29.781 -2.974 14.789 1.00 0.00 -0.002 A -ATOM 1174 CE2 TRP B 83 30.230 -4.145 15.436 1.00 0.00 0.042 A -ATOM 1175 CE3 TRP B 83 28.507 -2.966 14.210 1.00 0.00 0.014 A -ATOM 1176 NE1 TRP B 83 31.492 -3.895 15.907 1.00 0.00 -0.365 N -ATOM 1177 HE1 TRP B 83 32.078 -4.559 16.414 1.00 0.00 0.165 HD -ATOM 1178 CZ2 TRP B 83 29.446 -5.301 15.525 1.00 0.00 0.030 A -ATOM 1179 CZ3 TRP B 83 27.730 -4.112 14.298 1.00 0.00 0.001 A -ATOM 1180 CH2 TRP B 83 28.206 -5.266 14.952 1.00 0.00 0.002 A -ATOM 1181 N ARG B 84 30.367 0.294 17.603 1.00 0.00 -0.346 N -ATOM 1182 HN ARG B 84 29.580 -0.355 17.603 1.00 0.00 0.163 HD -ATOM 1183 CA ARG B 84 30.975 0.665 18.894 1.00 0.00 0.176 C -ATOM 1184 C ARG B 84 31.600 -0.500 19.663 1.00 0.00 0.241 C -ATOM 1185 O ARG B 84 32.173 -0.298 20.734 1.00 0.00 -0.271 OA -ATOM 1186 CB ARG B 84 29.956 1.373 19.796 1.00 0.00 0.036 C -ATOM 1187 CG ARG B 84 29.341 2.632 19.193 1.00 0.00 0.023 C -ATOM 1188 CD ARG B 84 30.228 3.868 19.313 1.00 0.00 0.138 C -ATOM 1189 NE ARG B 84 29.931 4.777 18.206 1.00 0.00 -0.227 N -ATOM 1190 HE ARG B 84 30.281 4.517 17.284 1.00 0.00 0.177 HD -ATOM 1191 CZ ARG B 84 29.242 5.916 18.297 1.00 0.00 0.665 C -ATOM 1192 NH1 ARG B 84 28.772 6.350 19.468 1.00 0.00 -0.235 N -ATOM 1193 1HH1 ARG B 84 28.935 5.803 20.313 1.00 0.00 0.174 HD -ATOM 1194 2HH1 ARG B 84 28.245 7.221 19.538 1.00 0.00 0.174 HD -ATOM 1195 NH2 ARG B 84 29.029 6.629 17.195 1.00 0.00 -0.235 N -ATOM 1196 1HH2 ARG B 84 29.388 6.297 16.300 1.00 0.00 0.174 HD -ATOM 1197 2HH2 ARG B 84 28.502 7.500 17.265 1.00 0.00 0.174 HD -ATOM 1198 N LEU B 85 31.478 -1.711 19.130 1.00 0.00 -0.346 N -ATOM 1199 HN LEU B 85 30.958 -1.815 18.258 1.00 0.00 0.163 HD -ATOM 1200 CA LEU B 85 32.063 -2.902 19.749 1.00 0.00 0.177 C -ATOM 1201 C LEU B 85 33.481 -3.121 19.216 1.00 0.00 0.241 C -ATOM 1202 O LEU B 85 33.670 -3.720 18.158 1.00 0.00 -0.271 OA -ATOM 1203 CB LEU B 85 31.189 -4.130 19.474 1.00 0.00 0.038 C -ATOM 1204 CG LEU B 85 29.678 -4.032 19.727 1.00 0.00 -0.020 C -ATOM 1205 CD1 LEU B 85 28.949 -5.254 19.184 1.00 0.00 0.009 C -ATOM 1206 CD2 LEU B 85 29.347 -3.839 21.198 1.00 0.00 0.009 C -ATOM 1207 N SER B 86 34.473 -2.638 19.963 1.00 0.00 -0.344 N -ATOM 1208 HN SER B 86 34.254 -2.282 20.894 1.00 0.00 0.163 HD -ATOM 1209 CA SER B 86 35.867 -2.595 19.506 1.00 0.00 0.200 C -ATOM 1210 C SER B 86 36.764 -3.756 19.964 1.00 0.00 0.243 C -ATOM 1211 O SER B 86 37.886 -3.898 19.464 1.00 0.00 -0.271 OA -ATOM 1212 CB SER B 86 36.505 -1.290 19.972 1.00 0.00 0.199 C -ATOM 1213 OG SER B 86 36.587 -1.269 21.388 1.00 0.00 -0.398 OA -ATOM 1214 HG SER B 86 36.984 -0.456 21.678 1.00 0.00 0.209 HD -ATOM 1215 N ALA B 87 36.295 -4.557 20.922 1.00 0.00 -0.346 N -ATOM 1216 HN ALA B 87 35.356 -4.400 21.287 1.00 0.00 0.163 HD -ATOM 1217 CA ALA B 87 37.096 -5.655 21.461 1.00 0.00 0.172 C -ATOM 1218 C ALA B 87 37.352 -6.734 20.412 1.00 0.00 0.240 C -ATOM 1219 O ALA B 87 36.479 -7.050 19.603 1.00 0.00 -0.271 OA -ATOM 1220 CB ALA B 87 36.439 -6.249 22.689 1.00 0.00 0.042 C -ATOM 1221 N GLN B 88 38.563 -7.280 20.437 1.00 0.00 -0.346 N -ATOM 1222 HN GLN B 88 39.202 -7.005 21.183 1.00 0.00 0.163 HD -ATOM 1223 CA GLN B 88 39.025 -8.251 19.454 1.00 0.00 0.177 C -ATOM 1224 C GLN B 88 39.303 -9.559 20.183 1.00 0.00 0.241 C -ATOM 1225 O GLN B 88 39.922 -9.546 21.243 1.00 0.00 -0.271 OA -ATOM 1226 CB GLN B 88 40.328 -7.743 18.830 1.00 0.00 0.044 C -ATOM 1227 CG GLN B 88 40.378 -7.777 17.316 1.00 0.00 0.105 C -ATOM 1228 CD GLN B 88 39.191 -7.055 16.666 1.00 0.00 0.215 C -ATOM 1229 NE2 GLN B 88 38.683 -7.631 15.582 1.00 0.00 -0.370 N -ATOM 1230 1HE2 GLN B 88 39.061 -8.493 15.189 1.00 0.00 0.159 HD -ATOM 1231 2HE2 GLN B 88 37.894 -7.151 15.150 1.00 0.00 0.159 HD -ATOM 1232 OE1 GLN B 88 38.730 -6.003 17.145 1.00 0.00 -0.274 OA -ATOM 1233 N TRP B 89 38.856 -10.682 19.623 1.00 0.00 -0.346 N -ATOM 1234 HN TRP B 89 38.286 -10.629 18.779 1.00 0.00 0.163 HD -ATOM 1235 CA TRP B 89 39.168 -11.985 20.197 1.00 0.00 0.181 C -ATOM 1236 C TRP B 89 40.640 -12.351 20.023 1.00 0.00 0.241 C -ATOM 1237 O TRP B 89 41.193 -12.173 18.941 1.00 0.00 -0.271 OA -ATOM 1238 CB TRP B 89 38.309 -13.066 19.567 1.00 0.00 0.075 C -ATOM 1239 CG TRP B 89 38.689 -14.436 20.030 1.00 0.00 -0.028 A -ATOM 1240 CD1 TRP B 89 38.490 -14.961 21.267 1.00 0.00 0.096 A -ATOM 1241 CD2 TRP B 89 39.342 -15.451 19.263 1.00 0.00 -0.002 A -ATOM 1242 CE2 TRP B 89 39.500 -16.569 20.105 1.00 0.00 0.042 A -ATOM 1243 CE3 TRP B 89 39.813 -15.522 17.945 1.00 0.00 0.014 A -ATOM 1244 NE1 TRP B 89 38.976 -16.240 21.326 1.00 0.00 -0.365 N -ATOM 1245 HE1 TRP B 89 38.952 -16.847 22.145 1.00 0.00 0.165 HD -ATOM 1246 CZ2 TRP B 89 40.112 -17.746 19.677 1.00 0.00 0.030 A -ATOM 1247 CZ3 TRP B 89 40.421 -16.693 17.519 1.00 0.00 0.001 A -ATOM 1248 CH2 TRP B 89 40.561 -17.791 18.382 1.00 0.00 0.002 A -ATOM 1249 N GLN B 90 41.264 -12.860 21.087 1.00 0.00 -0.346 N -ATOM 1250 HN GLN B 90 40.765 -12.924 21.974 1.00 0.00 0.163 HD -ATOM 1251 CA GLN B 90 42.654 -13.330 21.009 1.00 0.00 0.177 C -ATOM 1252 C GLN B 90 42.701 -14.836 20.800 1.00 0.00 0.241 C -ATOM 1253 O GLN B 90 41.894 -15.578 21.370 1.00 0.00 -0.271 OA -ATOM 1254 CB GLN B 90 43.463 -12.973 22.260 1.00 0.00 0.044 C -ATOM 1255 CG GLN B 90 43.183 -11.613 22.860 1.00 0.00 0.105 C -ATOM 1256 CD GLN B 90 43.510 -10.470 21.918 1.00 0.00 0.215 C -ATOM 1257 NE2 GLN B 90 42.605 -9.501 21.842 1.00 0.00 -0.370 N -ATOM 1258 1HE2 GLN B 90 42.825 -8.732 21.209 1.00 0.00 0.159 HD -ATOM 1259 2HE2 GLN B 90 41.739 -9.516 22.381 1.00 0.00 0.159 HD -ATOM 1260 OE1 GLN B 90 44.561 -10.452 21.264 1.00 0.00 -0.274 OA -ATOM 1261 N LYS B 91 43.650 -15.275 19.978 1.00 0.00 -0.346 N -ATOM 1262 HN LYS B 91 44.253 -14.592 19.519 1.00 0.00 0.163 HD -ATOM 1263 CA LYS B 91 43.865 -16.688 19.706 1.00 0.00 0.176 C -ATOM 1264 C LYS B 91 44.156 -17.379 21.040 1.00 0.00 0.240 C -ATOM 1265 O LYS B 91 44.919 -16.868 21.855 1.00 0.00 -0.271 OA -ATOM 1266 CB LYS B 91 45.016 -16.849 18.696 1.00 0.00 0.035 C -ATOM 1267 CG LYS B 91 45.203 -18.252 18.084 1.00 0.00 0.004 C -ATOM 1268 CD LYS B 91 45.570 -18.143 16.598 1.00 0.00 0.027 C -ATOM 1269 CE LYS B 91 46.355 -19.357 16.090 1.00 0.00 0.229 C -ATOM 1270 NZ LYS B 91 47.819 -19.252 16.382 1.00 0.00 -0.079 N -ATOM 1271 HZ1 LYS B 91 48.342 -20.060 16.044 1.00 0.00 0.274 HD -ATOM 1272 HZ2 LYS B 91 47.985 -19.096 17.376 1.00 0.00 0.274 HD -ATOM 1273 HZ3 LYS B 91 48.206 -18.383 16.014 1.00 0.00 0.274 HD -ATOM 1274 N GLY B 92 43.488 -18.502 21.283 1.00 0.00 -0.351 N -ATOM 1275 HN GLY B 92 42.835 -18.850 20.581 1.00 0.00 0.163 HD -ATOM 1276 CA GLY B 92 43.658 -19.254 22.522 1.00 0.00 0.225 C -ATOM 1277 C GLY B 92 42.929 -18.798 23.781 1.00 0.00 0.236 C -ATOM 1278 O GLY B 92 43.089 -19.426 24.826 1.00 0.00 -0.272 OA -ATOM 1279 N GLU B 93 42.150 -17.718 23.720 1.00 0.00 -0.346 N -ATOM 1280 HN GLU B 93 42.097 -17.174 22.859 1.00 0.00 0.163 HD -ATOM 1281 CA GLU B 93 41.365 -17.311 24.899 1.00 0.00 0.177 C -ATOM 1282 C GLU B 93 39.960 -17.833 24.735 1.00 0.00 0.241 C -ATOM 1283 O GLU B 93 39.415 -17.819 23.632 1.00 0.00 -0.271 OA -ATOM 1284 CB GLU B 93 41.282 -15.791 25.100 1.00 0.00 0.045 C -ATOM 1285 CG GLU B 93 42.332 -14.943 24.416 1.00 0.00 0.116 C -ATOM 1286 CD GLU B 93 43.602 -14.790 25.211 1.00 0.00 0.172 C -ATOM 1287 OE1 GLU B 93 44.416 -15.745 25.194 1.00 0.00 -0.648 OA -ATOM 1288 OE2 GLU B 93 43.793 -13.713 25.834 1.00 0.00 -0.648 OA -ATOM 1289 N GLU B 94 39.363 -18.272 25.832 1.00 0.00 -0.346 N -ATOM 1290 HN GLU B 94 39.847 -18.221 26.729 1.00 0.00 0.163 HD -ATOM 1291 CA GLU B 94 38.026 -18.825 25.765 1.00 0.00 0.177 C -ATOM 1292 C GLU B 94 37.021 -17.694 25.850 1.00 0.00 0.241 C -ATOM 1293 O GLU B 94 37.311 -16.656 26.435 1.00 0.00 -0.271 OA -ATOM 1294 CB GLU B 94 37.802 -19.866 26.867 1.00 0.00 0.045 C -ATOM 1295 CG GLU B 94 37.794 -19.318 28.281 1.00 0.00 0.116 C -ATOM 1296 CD GLU B 94 39.152 -19.338 28.965 1.00 0.00 0.172 C -ATOM 1297 OE1 GLU B 94 40.201 -19.305 28.284 1.00 0.00 -0.648 OA -ATOM 1298 OE2 GLU B 94 39.165 -19.391 30.211 1.00 0.00 -0.648 OA -ATOM 1299 N VAL B 95 35.843 -17.907 25.273 1.00 0.00 -0.346 N -ATOM 1300 HN VAL B 95 35.653 -18.827 24.876 1.00 0.00 0.163 HD -ATOM 1301 CA VAL B 95 34.812 -16.884 25.183 1.00 0.00 0.180 C -ATOM 1302 C VAL B 95 33.505 -17.423 25.726 1.00 0.00 0.241 C -ATOM 1303 O VAL B 95 33.383 -18.614 25.980 1.00 0.00 -0.271 OA -ATOM 1304 CB VAL B 95 34.562 -16.465 23.707 1.00 0.00 0.009 C -ATOM 1305 CG1 VAL B 95 35.813 -15.843 23.099 1.00 0.00 0.012 C -ATOM 1306 CG2 VAL B 95 34.093 -17.660 22.870 1.00 0.00 0.012 C -ATOM 1307 N GLN B 96 32.522 -16.557 25.900 1.00 0.00 -0.346 N -ATOM 1308 HN GLN B 96 32.710 -15.557 25.833 1.00 0.00 0.163 HD -ATOM 1309 CA GLN B 96 31.184 -17.019 26.184 1.00 0.00 0.177 C -ATOM 1310 C GLN B 96 30.249 -16.482 25.119 1.00 0.00 0.241 C -ATOM 1311 O GLN B 96 30.429 -15.367 24.613 1.00 0.00 -0.271 OA -ATOM 1312 CB GLN B 96 30.732 -16.595 27.580 1.00 0.00 0.044 C -ATOM 1313 CG GLN B 96 31.443 -17.346 28.726 1.00 0.00 0.105 C -ATOM 1314 CD GLN B 96 30.854 -17.071 30.119 1.00 0.00 0.215 C -ATOM 1315 NE2 GLN B 96 31.307 -17.836 31.112 1.00 0.00 -0.370 N -ATOM 1316 1HE2 GLN B 96 30.916 -17.654 32.036 1.00 0.00 0.159 HD -ATOM 1317 2HE2 GLN B 96 32.001 -18.569 30.962 1.00 0.00 0.159 HD -ATOM 1318 OE1 GLN B 96 30.019 -16.189 30.300 1.00 0.00 -0.274 OA -ATOM 1319 N VAL B 97 29.268 -17.299 24.762 1.00 0.00 -0.346 N -ATOM 1320 HN VAL B 97 29.291 -18.266 25.087 1.00 0.00 0.163 HD -ATOM 1321 CA VAL B 97 28.164 -16.870 23.928 1.00 0.00 0.180 C -ATOM 1322 C VAL B 97 26.958 -16.677 24.831 1.00 0.00 0.241 C -ATOM 1323 O VAL B 97 26.585 -17.590 25.571 1.00 0.00 -0.271 OA -ATOM 1324 CB VAL B 97 27.822 -17.914 22.850 1.00 0.00 0.009 C -ATOM 1325 CG1 VAL B 97 26.739 -17.376 21.897 1.00 0.00 0.012 C -ATOM 1326 CG2 VAL B 97 29.067 -18.288 22.072 1.00 0.00 0.012 C -ATOM 1327 N ILE B 98 26.363 -15.489 24.790 1.00 0.00 -0.346 N -ATOM 1328 HN ILE B 98 26.785 -14.737 24.246 1.00 0.00 0.163 HD -ATOM 1329 CA ILE B 98 25.124 -15.242 25.504 1.00 0.00 0.180 C -ATOM 1330 C ILE B 98 24.005 -15.596 24.539 1.00 0.00 0.241 C -ATOM 1331 O ILE B 98 23.536 -14.756 23.760 1.00 0.00 -0.271 OA -ATOM 1332 CB ILE B 98 24.999 -13.776 26.026 1.00 0.00 0.013 C -ATOM 1333 CG1 ILE B 98 26.230 -13.379 26.845 1.00 0.00 0.002 C -ATOM 1334 CG2 ILE B 98 23.718 -13.608 26.863 1.00 0.00 0.012 C -ATOM 1335 CD1 ILE B 98 26.269 -11.911 27.276 1.00 0.00 0.005 C -ATOM 1336 N ALA B 99 23.584 -16.852 24.585 1.00 0.00 -0.346 N -ATOM 1337 HN ALA B 99 23.914 -17.468 25.328 1.00 0.00 0.163 HD -ATOM 1338 CA ALA B 99 22.663 -17.358 23.593 1.00 0.00 0.172 C -ATOM 1339 C ALA B 99 21.240 -17.038 23.989 1.00 0.00 0.240 C -ATOM 1340 O ALA B 99 20.765 -17.454 25.048 1.00 0.00 -0.271 OA -ATOM 1341 CB ALA B 99 22.843 -18.854 23.419 1.00 0.00 0.042 C -ATOM 1342 N VAL B 100 20.557 -16.301 23.130 1.00 0.00 -0.346 N -ATOM 1343 HN VAL B 100 21.011 -15.966 22.280 1.00 0.00 0.163 HD -ATOM 1344 CA VAL B 100 19.165 -15.963 23.383 1.00 0.00 0.180 C -ATOM 1345 C VAL B 100 18.333 -16.636 22.313 1.00 0.00 0.241 C -ATOM 1346 O VAL B 100 18.109 -16.071 21.238 1.00 0.00 -0.271 OA -ATOM 1347 CB VAL B 100 18.941 -14.422 23.397 1.00 0.00 0.009 C -ATOM 1348 CG1 VAL B 100 17.572 -14.080 23.972 1.00 0.00 0.012 C -ATOM 1349 CG2 VAL B 100 20.044 -13.720 24.204 1.00 0.00 0.012 C -ATOM 1350 N GLU B 101 17.903 -17.860 22.597 1.00 0.00 -0.346 N -ATOM 1351 HN GLU B 101 18.130 -18.274 23.501 1.00 0.00 0.163 HD -ATOM 1352 CA GLU B 101 17.113 -18.621 21.640 1.00 0.00 0.177 C -ATOM 1353 C GLU B 101 15.631 -18.253 21.788 1.00 0.00 0.243 C -ATOM 1354 O GLU B 101 15.222 -17.824 22.858 1.00 0.00 -0.271 OA -ATOM 1355 CB GLU B 101 17.306 -20.121 21.858 1.00 0.00 0.045 C -ATOM 1356 CG GLU B 101 18.735 -20.610 21.837 1.00 0.00 0.116 C -ATOM 1357 CD GLU B 101 18.831 -22.136 21.681 1.00 0.00 0.172 C -ATOM 1358 OE1 GLU B 101 18.757 -22.646 20.535 1.00 0.00 -0.648 OA -ATOM 1359 OE2 GLU B 101 19.004 -22.826 22.716 1.00 0.00 -0.648 OA -ATOM 1360 N PRO B 102 14.834 -18.385 20.708 1.00 0.00 -0.337 N -ATOM 1361 CA PRO B 102 13.393 -18.176 20.802 1.00 0.00 0.179 C -ATOM 1362 C PRO B 102 12.709 -19.021 21.882 1.00 0.00 0.241 C -ATOM 1363 O PRO B 102 12.881 -20.256 21.933 1.00 0.00 -0.271 OA -ATOM 1364 CB PRO B 102 12.901 -18.568 19.402 1.00 0.00 0.037 C -ATOM 1365 CG PRO B 102 14.011 -18.147 18.529 1.00 0.00 0.022 C -ATOM 1366 CD PRO B 102 15.261 -18.510 19.299 1.00 0.00 0.127 C -ATOM 1367 N GLY B 103 11.950 -18.346 22.747 1.00 0.00 -0.351 N -ATOM 1368 HN GLY B 103 11.886 -17.331 22.663 1.00 0.00 0.163 HD -ATOM 1369 CA GLY B 103 11.211 -19.014 23.806 1.00 0.00 0.225 C -ATOM 1370 C GLY B 103 12.057 -19.580 24.933 1.00 0.00 0.236 C -ATOM 1371 O GLY B 103 11.545 -20.298 25.781 1.00 0.00 -0.272 OA -ATOM 1372 N LYS B 104 13.348 -19.257 24.955 1.00 0.00 -0.346 N -ATOM 1373 HN LYS B 104 13.722 -18.649 24.226 1.00 0.00 0.163 HD -ATOM 1374 CA LYS B 104 14.248 -19.756 26.006 1.00 0.00 0.176 C -ATOM 1375 C LYS B 104 14.878 -18.613 26.803 1.00 0.00 0.241 C -ATOM 1376 O LYS B 104 15.172 -17.535 26.263 1.00 0.00 -0.271 OA -ATOM 1377 CB LYS B 104 15.377 -20.624 25.418 1.00 0.00 0.035 C -ATOM 1378 CG LYS B 104 14.946 -21.881 24.637 1.00 0.00 0.004 C -ATOM 1379 CD LYS B 104 14.728 -23.074 25.557 1.00 0.00 0.027 C -ATOM 1380 CE LYS B 104 15.152 -24.383 24.888 1.00 0.00 0.229 C -ATOM 1381 NZ LYS B 104 16.647 -24.484 24.703 1.00 0.00 -0.079 N -ATOM 1382 HZ1 LYS B 104 16.930 -25.357 24.257 1.00 0.00 0.274 HD -ATOM 1383 HZ2 LYS B 104 17.135 -24.350 25.588 1.00 0.00 0.274 HD -ATOM 1384 HZ3 LYS B 104 17.008 -23.678 24.192 1.00 0.00 0.274 HD -ATOM 1385 N ASN B 105 15.099 -18.862 28.088 1.00 0.00 -0.346 N -ATOM 1386 HN ASN B 105 14.712 -19.706 28.510 1.00 0.00 0.163 HD -ATOM 1387 CA ASN B 105 15.882 -17.951 28.900 1.00 0.00 0.185 C -ATOM 1388 C ASN B 105 17.285 -17.820 28.290 1.00 0.00 0.243 C -ATOM 1389 O ASN B 105 17.787 -18.777 27.706 1.00 0.00 -0.271 OA -ATOM 1390 CB ASN B 105 15.940 -18.444 30.354 1.00 0.00 0.137 C -ATOM 1391 CG ASN B 105 14.594 -18.315 31.071 1.00 0.00 0.217 C -ATOM 1392 ND2 ASN B 105 14.208 -19.360 31.796 1.00 0.00 -0.370 N -ATOM 1393 1HD2 ASN B 105 14.764 -20.212 31.871 1.00 0.00 0.159 HD -ATOM 1394 2HD2 ASN B 105 13.311 -19.274 32.274 1.00 0.00 0.159 HD -ATOM 1395 OD1 ASN B 105 13.919 -17.282 30.980 1.00 0.00 -0.274 OA -ATOM 1396 N PRO B 106 17.896 -16.628 28.383 1.00 0.00 -0.337 N -ATOM 1397 CA PRO B 106 19.273 -16.464 27.933 1.00 0.00 0.179 C -ATOM 1398 C PRO B 106 20.178 -17.378 28.743 1.00 0.00 0.241 C -ATOM 1399 O PRO B 106 19.898 -17.622 29.913 1.00 0.00 -0.271 OA -ATOM 1400 CB PRO B 106 19.587 -15.002 28.272 1.00 0.00 0.037 C -ATOM 1401 CG PRO B 106 18.277 -14.344 28.441 1.00 0.00 0.022 C -ATOM 1402 CD PRO B 106 17.357 -15.392 28.978 1.00 0.00 0.127 C -ATOM 1403 N LYS B 107 21.234 -17.899 28.124 1.00 0.00 -0.346 N -ATOM 1404 HN LYS B 107 21.386 -17.690 27.137 1.00 0.00 0.163 HD -ATOM 1405 CA LYS B 107 22.177 -18.760 28.820 1.00 0.00 0.176 C -ATOM 1406 C LYS B 107 23.567 -18.613 28.233 1.00 0.00 0.241 C -ATOM 1407 O LYS B 107 23.734 -18.692 27.022 1.00 0.00 -0.271 OA -ATOM 1408 CB LYS B 107 21.714 -20.216 28.718 1.00 0.00 0.035 C -ATOM 1409 CG LYS B 107 22.351 -21.139 29.734 1.00 0.00 0.004 C -ATOM 1410 CD LYS B 107 21.872 -22.564 29.543 1.00 0.00 0.027 C -ATOM 1411 CE LYS B 107 22.695 -23.532 30.379 1.00 0.00 0.229 C -ATOM 1412 NZ LYS B 107 22.654 -24.900 29.794 1.00 0.00 -0.079 N -ATOM 1413 HZ1 LYS B 107 23.206 -25.549 30.355 1.00 0.00 0.274 HD -ATOM 1414 HZ2 LYS B 107 22.946 -24.902 28.817 1.00 0.00 0.274 HD -ATOM 1415 HZ3 LYS B 107 21.697 -25.229 29.669 1.00 0.00 0.274 HD -ATOM 1416 N ASN B 108 24.565 -18.397 29.083 1.00 0.00 -0.346 N -ATOM 1417 HN ASN B 108 24.355 -18.307 30.077 1.00 0.00 0.163 HD -ATOM 1418 CA ASN B 108 25.959 -18.283 28.640 1.00 0.00 0.185 C -ATOM 1419 C ASN B 108 26.580 -19.651 28.417 1.00 0.00 0.241 C -ATOM 1420 O ASN B 108 26.425 -20.555 29.232 1.00 0.00 -0.271 OA -ATOM 1421 CB ASN B 108 26.814 -17.529 29.669 1.00 0.00 0.137 C -ATOM 1422 CG ASN B 108 26.484 -16.052 29.756 1.00 0.00 0.217 C -ATOM 1423 ND2 ASN B 108 27.510 -15.231 29.885 1.00 0.00 -0.370 N -ATOM 1424 1HD2 ASN B 108 27.288 -14.237 29.944 1.00 0.00 0.159 HD -ATOM 1425 2HD2 ASN B 108 28.476 -15.559 29.897 1.00 0.00 0.159 HD -ATOM 1426 OD1 ASN B 108 25.320 -15.657 29.742 1.00 0.00 -0.274 OA -ATOM 1427 N PHE B 109 27.300 -19.801 27.325 1.00 0.00 -0.346 N -ATOM 1428 HN PHE B 109 27.394 -19.023 26.672 1.00 0.00 0.163 HD -ATOM 1429 CA PHE B 109 27.957 -21.054 27.043 1.00 0.00 0.180 C -ATOM 1430 C PHE B 109 29.419 -20.775 26.819 1.00 0.00 0.241 C -ATOM 1431 O PHE B 109 29.783 -19.982 25.956 1.00 0.00 -0.271 OA -ATOM 1432 CB PHE B 109 27.336 -21.722 25.822 1.00 0.00 0.073 C -ATOM 1433 CG PHE B 109 25.945 -22.243 26.060 1.00 0.00 -0.056 A -ATOM 1434 CD1 PHE B 109 25.742 -23.504 26.624 1.00 0.00 0.007 A -ATOM 1435 CD2 PHE B 109 24.840 -21.478 25.729 1.00 0.00 0.007 A -ATOM 1436 CE1 PHE B 109 24.440 -23.994 26.839 1.00 0.00 0.001 A -ATOM 1437 CE2 PHE B 109 23.539 -21.951 25.946 1.00 0.00 0.001 A -ATOM 1438 CZ PHE B 109 23.342 -23.209 26.496 1.00 0.00 0.000 A -ATOM 1439 N GLN B 110 30.265 -21.398 27.620 1.00 0.00 -0.346 N -ATOM 1440 HN GLN B 110 29.915 -22.047 28.325 1.00 0.00 0.163 HD -ATOM 1441 CA GLN B 110 31.691 -21.160 27.497 1.00 0.00 0.177 C -ATOM 1442 C GLN B 110 32.245 -22.107 26.451 1.00 0.00 0.241 C -ATOM 1443 O GLN B 110 31.839 -23.270 26.384 1.00 0.00 -0.271 OA -ATOM 1444 CB GLN B 110 32.391 -21.363 28.839 1.00 0.00 0.044 C -ATOM 1445 CG GLN B 110 33.801 -20.841 28.861 1.00 0.00 0.105 C -ATOM 1446 CD GLN B 110 34.334 -20.679 30.264 1.00 0.00 0.215 C -ATOM 1447 NE2 GLN B 110 35.440 -21.359 30.557 1.00 0.00 -0.370 N -ATOM 1448 1HE2 GLN B 110 35.800 -21.250 31.505 1.00 0.00 0.159 HD -ATOM 1449 2HE2 GLN B 110 35.905 -21.970 29.885 1.00 0.00 0.159 HD -ATOM 1450 OE1 GLN B 110 33.773 -19.941 31.075 1.00 0.00 -0.274 OA -ATOM 1451 N THR B 111 33.161 -21.606 25.631 1.00 0.00 -0.344 N -ATOM 1452 HN THR B 111 33.431 -20.627 25.724 1.00 0.00 0.163 HD -ATOM 1453 CA THR B 111 33.787 -22.418 24.606 1.00 0.00 0.205 C -ATOM 1454 C THR B 111 35.172 -21.901 24.266 1.00 0.00 0.243 C -ATOM 1455 O THR B 111 35.469 -20.706 24.434 1.00 0.00 -0.271 OA -ATOM 1456 CB THR B 111 32.890 -22.523 23.329 1.00 0.00 0.146 C -ATOM 1457 CG2 THR B 111 32.951 -21.280 22.479 1.00 0.00 0.042 C -ATOM 1458 OG1 THR B 111 33.291 -23.657 22.558 1.00 0.00 -0.393 OA -ATOM 1459 HG1 THR B 111 32.746 -23.721 21.782 1.00 0.00 0.210 HD -ATOM 1460 N MET B 112 36.029 -22.808 23.820 1.00 0.00 -0.346 N -ATOM 1461 HN MET B 112 35.761 -23.792 23.823 1.00 0.00 0.163 HD -ATOM 1462 CA MET B 112 37.344 -22.431 23.326 1.00 0.00 0.177 C -ATOM 1463 C MET B 112 37.212 -22.506 21.832 1.00 0.00 0.243 C -ATOM 1464 O MET B 112 37.136 -23.604 21.284 1.00 0.00 -0.271 OA -ATOM 1465 CB MET B 112 38.435 -23.382 23.807 1.00 0.00 0.045 C -ATOM 1466 CG MET B 112 39.847 -23.070 23.243 1.00 0.00 0.076 C -ATOM 1467 SD MET B 112 40.508 -21.448 23.752 1.00 0.00 -0.173 SA -ATOM 1468 CE MET B 112 40.804 -21.788 25.496 1.00 0.00 0.089 C -ATOM 1469 N PRO B 113 37.155 -21.339 21.162 1.00 0.00 -0.337 N -ATOM 1470 CA PRO B 113 37.009 -21.369 19.715 1.00 0.00 0.179 C -ATOM 1471 C PRO B 113 38.218 -21.988 19.030 1.00 0.00 0.241 C -ATOM 1472 O PRO B 113 39.334 -21.943 19.569 1.00 0.00 -0.271 OA -ATOM 1473 CB PRO B 113 36.901 -19.885 19.335 1.00 0.00 0.037 C -ATOM 1474 CG PRO B 113 36.672 -19.142 20.626 1.00 0.00 0.022 C -ATOM 1475 CD PRO B 113 37.333 -19.970 21.675 1.00 0.00 0.127 C -ATOM 1476 N GLY B 114 37.986 -22.575 17.856 1.00 0.00 -0.351 N -ATOM 1477 HN GLY B 114 37.024 -22.795 17.597 1.00 0.00 0.163 HD -ATOM 1478 CA GLY B 114 39.064 -22.914 16.926 1.00 0.00 0.225 C -ATOM 1479 C GLY B 114 39.368 -21.703 16.063 1.00 0.00 0.236 C -ATOM 1480 O GLY B 114 39.004 -20.578 16.415 1.00 0.00 -0.272 OA -ATOM 1481 N THR B 115 40.033 -21.908 14.933 1.00 0.00 -0.344 N -ATOM 1482 HN THR B 115 40.347 -22.848 14.691 1.00 0.00 0.163 HD -ATOM 1483 CA THR B 115 40.316 -20.794 14.038 1.00 0.00 0.205 C -ATOM 1484 C THR B 115 39.952 -21.091 12.592 1.00 0.00 0.243 C -ATOM 1485 O THR B 115 40.132 -22.214 12.101 1.00 0.00 -0.271 OA -ATOM 1486 CB THR B 115 41.789 -20.334 14.104 1.00 0.00 0.146 C -ATOM 1487 CG2 THR B 115 42.089 -19.608 15.401 1.00 0.00 0.042 C -ATOM 1488 OG1 THR B 115 42.643 -21.473 14.005 1.00 0.00 -0.393 OA -ATOM 1489 HG1 THR B 115 43.549 -21.190 14.046 1.00 0.00 0.210 HD -ATOM 1490 N PHE B 116 39.415 -20.065 11.935 1.00 0.00 -0.346 N -ATOM 1491 HN PHE B 116 39.182 -19.223 12.462 1.00 0.00 0.163 HD -ATOM 1492 CA PHE B 116 39.143 -20.080 10.510 1.00 0.00 0.180 C -ATOM 1493 C PHE B 116 40.303 -19.347 9.855 1.00 0.00 0.241 C -ATOM 1494 O PHE B 116 40.616 -18.212 10.225 1.00 0.00 -0.271 OA -ATOM 1495 CB PHE B 116 37.845 -19.318 10.190 1.00 0.00 0.073 C -ATOM 1496 CG PHE B 116 36.566 -20.106 10.406 1.00 0.00 -0.056 A -ATOM 1497 CD1 PHE B 116 36.430 -21.408 9.940 1.00 0.00 0.007 A -ATOM 1498 CD2 PHE B 116 35.476 -19.509 11.021 1.00 0.00 0.007 A -ATOM 1499 CE1 PHE B 116 35.246 -22.113 10.119 1.00 0.00 0.001 A -ATOM 1500 CE2 PHE B 116 34.279 -20.205 11.198 1.00 0.00 0.001 A -ATOM 1501 CZ PHE B 116 34.164 -21.508 10.746 1.00 0.00 0.000 A -ATOM 1502 N GLN B 117 40.948 -20.000 8.898 1.00 0.00 -0.346 N -ATOM 1503 HN GLN B 117 40.658 -20.949 8.662 1.00 0.00 0.163 HD -ATOM 1504 CA GLN B 117 42.060 -19.399 8.174 1.00 0.00 0.177 C -ATOM 1505 C GLN B 117 41.551 -18.877 6.833 1.00 0.00 0.241 C -ATOM 1506 O GLN B 117 40.974 -19.628 6.040 1.00 0.00 -0.271 OA -ATOM 1507 CB GLN B 117 43.194 -20.414 7.954 1.00 0.00 0.044 C -ATOM 1508 CG GLN B 117 43.693 -21.131 9.225 1.00 0.00 0.105 C -ATOM 1509 CD GLN B 117 44.736 -22.221 8.935 1.00 0.00 0.215 C -ATOM 1510 NE2 GLN B 117 44.719 -23.292 9.737 1.00 0.00 -0.370 N -ATOM 1511 1HE2 GLN B 117 45.412 -24.016 9.544 1.00 0.00 0.159 HD -ATOM 1512 2HE2 GLN B 117 44.054 -23.393 10.504 1.00 0.00 0.159 HD -ATOM 1513 OE1 GLN B 117 45.545 -22.098 8.002 1.00 0.00 -0.274 OA -ATOM 1514 N THR B 118 41.746 -17.581 6.600 1.00 0.00 -0.344 N -ATOM 1515 HN THR B 118 42.103 -16.992 7.352 1.00 0.00 0.163 HD -ATOM 1516 CA THR B 118 41.463 -16.976 5.297 1.00 0.00 0.205 C -ATOM 1517 C THR B 118 42.775 -16.562 4.641 1.00 0.00 0.243 C -ATOM 1518 O THR B 118 43.857 -16.808 5.184 1.00 0.00 -0.271 OA -ATOM 1519 CB THR B 118 40.513 -15.743 5.396 1.00 0.00 0.146 C -ATOM 1520 CG2 THR B 118 39.289 -16.044 6.263 1.00 0.00 0.042 C -ATOM 1521 OG1 THR B 118 41.212 -14.628 5.958 1.00 0.00 -0.393 OA -ATOM 1522 HG1 THR B 118 40.633 -13.877 6.018 1.00 0.00 0.210 HD -ATOM 1523 N THR B 119 42.671 -15.953 3.462 1.00 0.00 -0.344 N -ATOM 1524 HN THR B 119 41.764 -15.936 2.997 1.00 0.00 0.163 HD -ATOM 1525 CA THR B 119 43.809 -15.307 2.809 1.00 0.00 0.205 C -ATOM 1526 C THR B 119 44.194 -14.041 3.587 1.00 0.00 0.243 C -ATOM 1527 O THR B 119 45.377 -13.767 3.781 1.00 0.00 -0.271 OA -ATOM 1528 CB THR B 119 43.499 -14.973 1.333 1.00 0.00 0.146 C -ATOM 1529 CG2 THR B 119 43.491 -16.257 0.487 1.00 0.00 0.042 C -ATOM 1530 OG1 THR B 119 42.214 -14.339 1.240 1.00 0.00 -0.393 OA -ATOM 1531 HG1 THR B 119 42.219 -13.546 1.763 1.00 0.00 0.210 HD -ATOM 1532 N THR B 120 43.180 -13.296 4.040 1.00 0.00 -0.344 N -ATOM 1533 HN THR B 120 42.234 -13.544 3.749 1.00 0.00 0.163 HD -ATOM 1534 CA THR B 120 43.349 -12.139 4.934 1.00 0.00 0.205 C -ATOM 1535 C THR B 120 44.091 -12.528 6.225 1.00 0.00 0.243 C -ATOM 1536 O THR B 120 45.273 -12.234 6.372 1.00 0.00 -0.271 OA -ATOM 1537 CB THR B 120 41.974 -11.501 5.321 1.00 0.00 0.146 C -ATOM 1538 CG2 THR B 120 42.162 -10.114 5.943 1.00 0.00 0.042 C -ATOM 1539 OG1 THR B 120 41.126 -11.407 4.169 1.00 0.00 -0.393 OA -ATOM 1540 HG1 THR B 120 40.291 -11.020 4.404 1.00 0.00 0.210 HD -ATOM 1541 N GLY B 121 43.393 -13.185 7.152 1.00 0.00 -0.350 N -ATOM 1542 HN GLY B 121 42.442 -13.481 6.931 1.00 0.00 0.163 HD -ATOM 1543 CA GLY B 121 43.941 -13.499 8.480 1.00 0.00 0.225 C -ATOM 1544 C GLY B 121 43.142 -14.571 9.201 1.00 0.00 0.236 C -ATOM 1545 O GLY B 121 42.702 -15.548 8.589 1.00 0.00 -0.272 OA -ATOM 1546 N GLU B 122 42.945 -14.398 10.503 1.00 0.00 -0.346 N -ATOM 1547 HN GLU B 122 43.270 -13.544 10.957 1.00 0.00 0.163 HD -ATOM 1548 CA GLU B 122 42.264 -15.427 11.290 1.00 0.00 0.177 C -ATOM 1549 C GLU B 122 41.011 -14.921 11.989 1.00 0.00 0.241 C -ATOM 1550 O GLU B 122 40.993 -13.817 12.519 1.00 0.00 -0.271 OA -ATOM 1551 CB GLU B 122 43.218 -16.088 12.294 1.00 0.00 0.045 C -ATOM 1552 CG GLU B 122 44.535 -16.548 11.678 1.00 0.00 0.116 C -ATOM 1553 CD GLU B 122 44.941 -17.951 12.097 1.00 0.00 0.172 C -ATOM 1554 OE1 GLU B 122 45.130 -18.193 13.314 1.00 0.00 -0.648 OA -ATOM 1555 OE2 GLU B 122 45.089 -18.812 11.192 1.00 0.00 -0.648 OA -ATOM 1556 N ILE B 123 39.970 -15.749 11.966 1.00 0.00 -0.346 N -ATOM 1557 HN ILE B 123 40.072 -16.628 11.458 1.00 0.00 0.163 HD -ATOM 1558 CA ILE B 123 38.692 -15.484 12.619 1.00 0.00 0.180 C -ATOM 1559 C ILE B 123 38.423 -16.671 13.559 1.00 0.00 0.241 C -ATOM 1560 O ILE B 123 38.618 -17.822 13.162 1.00 0.00 -0.271 OA -ATOM 1561 CB ILE B 123 37.536 -15.387 11.564 1.00 0.00 0.013 C -ATOM 1562 CG1 ILE B 123 37.778 -14.236 10.574 1.00 0.00 0.002 C -ATOM 1563 CG2 ILE B 123 36.190 -15.237 12.219 1.00 0.00 0.012 C -ATOM 1564 CD1 ILE B 123 36.775 -14.170 9.415 1.00 0.00 0.005 C -ATOM 1565 N GLY B 124 37.984 -16.402 14.790 1.00 0.00 -0.351 N -ATOM 1566 HN GLY B 124 37.924 -15.431 15.097 1.00 0.00 0.163 HD -ATOM 1567 CA GLY B 124 37.588 -17.466 15.707 1.00 0.00 0.225 C -ATOM 1568 C GLY B 124 36.451 -18.309 15.141 1.00 0.00 0.236 C -ATOM 1569 O GLY B 124 35.630 -17.811 14.370 1.00 0.00 -0.272 OA -ATOM 1570 N ALA B 125 36.413 -19.591 15.505 1.00 0.00 -0.347 N -ATOM 1571 HN ALA B 125 37.135 -19.953 16.128 1.00 0.00 0.163 HD -ATOM 1572 CA ALA B 125 35.363 -20.491 15.033 1.00 0.00 0.172 C -ATOM 1573 C ALA B 125 34.661 -21.140 16.219 1.00 0.00 0.240 C -ATOM 1574 O ALA B 125 35.294 -21.787 17.033 1.00 0.00 -0.271 OA -ATOM 1575 CB ALA B 125 35.942 -21.541 14.106 1.00 0.00 0.042 C -ATOM 1576 N ILE B 126 33.351 -20.949 16.311 1.00 0.00 -0.346 N -ATOM 1577 HN ILE B 126 32.874 -20.446 15.562 1.00 0.00 0.163 HD -ATOM 1578 CA ILE B 126 32.571 -21.429 17.438 1.00 0.00 0.180 C -ATOM 1579 C ILE B 126 31.667 -22.564 16.996 1.00 0.00 0.241 C -ATOM 1580 O ILE B 126 30.704 -22.359 16.239 1.00 0.00 -0.271 OA -ATOM 1581 CB ILE B 126 31.734 -20.289 18.069 1.00 0.00 0.013 C -ATOM 1582 CG1 ILE B 126 32.644 -19.326 18.831 1.00 0.00 0.002 C -ATOM 1583 CG2 ILE B 126 30.688 -20.846 19.021 1.00 0.00 0.012 C -ATOM 1584 CD1 ILE B 126 31.906 -18.251 19.566 1.00 0.00 0.005 C -ATOM 1585 N ALA B 127 31.978 -23.762 17.489 1.00 0.00 -0.346 N -ATOM 1586 HN ALA B 127 32.736 -23.835 18.167 1.00 0.00 0.163 HD -ATOM 1587 CA ALA B 127 31.273 -24.965 17.092 1.00 0.00 0.172 C -ATOM 1588 C ALA B 127 30.119 -25.235 18.040 1.00 0.00 0.240 C -ATOM 1589 O ALA B 127 30.127 -26.220 18.771 1.00 0.00 -0.271 OA -ATOM 1590 CB ALA B 127 32.227 -26.137 17.047 1.00 0.00 0.042 C -ATOM 1591 N LEU B 128 29.142 -24.332 18.029 1.00 0.00 -0.346 N -ATOM 1592 HN LEU B 128 29.252 -23.514 17.430 1.00 0.00 0.163 HD -ATOM 1593 CA LEU B 128 27.927 -24.442 18.820 1.00 0.00 0.177 C -ATOM 1594 C LEU B 128 26.773 -24.184 17.896 1.00 0.00 0.241 C -ATOM 1595 O LEU B 128 26.855 -23.322 17.020 1.00 0.00 -0.271 OA -ATOM 1596 CB LEU B 128 27.889 -23.396 19.933 1.00 0.00 0.038 C -ATOM 1597 CG LEU B 128 28.971 -23.388 21.024 1.00 0.00 -0.020 C -ATOM 1598 CD1 LEU B 128 28.710 -22.276 22.049 1.00 0.00 0.009 C -ATOM 1599 CD2 LEU B 128 29.017 -24.712 21.700 1.00 0.00 0.009 C -ATOM 1600 N ASP B 129 25.680 -24.902 18.126 1.00 0.00 -0.346 N -ATOM 1601 HN ASP B 129 25.623 -25.450 18.985 1.00 0.00 0.163 HD -ATOM 1602 CA ASP B 129 24.575 -24.935 17.208 1.00 0.00 0.186 C -ATOM 1603 C ASP B 129 23.258 -24.533 17.891 1.00 0.00 0.241 C -ATOM 1604 O ASP B 129 22.579 -25.357 18.503 1.00 0.00 -0.271 OA -ATOM 1605 CB ASP B 129 24.488 -26.350 16.604 1.00 0.00 0.147 C -ATOM 1606 CG ASP B 129 23.390 -26.494 15.558 1.00 0.00 0.175 C -ATOM 1607 OD1 ASP B 129 22.705 -25.513 15.223 1.00 0.00 -0.648 OA -ATOM 1608 OD2 ASP B 129 23.211 -27.605 15.049 1.00 0.00 -0.648 OA -ATOM 1609 N PHE B 130 22.887 -23.265 17.754 1.00 0.00 -0.346 N -ATOM 1610 HN PHE B 130 23.473 -22.628 17.215 1.00 0.00 0.163 HD -ATOM 1611 CA PHE B 130 21.661 -22.767 18.358 1.00 0.00 0.180 C -ATOM 1612 C PHE B 130 20.545 -22.691 17.325 1.00 0.00 0.241 C -ATOM 1613 O PHE B 130 20.827 -22.742 16.135 1.00 0.00 -0.271 OA -ATOM 1614 CB PHE B 130 21.925 -21.432 19.051 1.00 0.00 0.073 C -ATOM 1615 CG PHE B 130 22.949 -21.527 20.137 1.00 0.00 -0.056 A -ATOM 1616 CD1 PHE B 130 22.701 -22.292 21.281 1.00 0.00 0.007 A -ATOM 1617 CD2 PHE B 130 24.172 -20.882 20.017 1.00 0.00 0.007 A -ATOM 1618 CE1 PHE B 130 23.662 -22.399 22.300 1.00 0.00 0.001 A -ATOM 1619 CE2 PHE B 130 25.147 -20.986 21.026 1.00 0.00 0.001 A -ATOM 1620 CZ PHE B 130 24.894 -21.746 22.168 1.00 0.00 0.000 A -ATOM 1621 N LYS B 131 19.292 -22.605 17.774 1.00 0.00 -0.346 N -ATOM 1622 HN LYS B 131 19.130 -22.498 18.775 1.00 0.00 0.163 HD -ATOM 1623 CA LYS B 131 18.140 -22.660 16.867 1.00 0.00 0.176 C -ATOM 1624 C LYS B 131 18.097 -21.442 15.927 1.00 0.00 0.243 C -ATOM 1625 O LYS B 131 18.692 -20.407 16.215 1.00 0.00 -0.271 OA -ATOM 1626 CB LYS B 131 16.832 -22.707 17.663 1.00 0.00 0.035 C -ATOM 1627 CG LYS B 131 16.556 -24.002 18.442 1.00 0.00 0.004 C -ATOM 1628 CD LYS B 131 16.239 -25.190 17.531 1.00 0.00 0.027 C -ATOM 1629 CE LYS B 131 15.903 -26.438 18.351 1.00 0.00 0.229 C -ATOM 1630 NZ LYS B 131 14.473 -26.463 18.861 1.00 0.00 -0.079 N -ATOM 1631 HZ1 LYS B 131 14.249 -27.295 19.407 1.00 0.00 0.274 HD -ATOM 1632 HZ2 LYS B 131 13.814 -26.349 18.091 1.00 0.00 0.274 HD -ATOM 1633 HZ3 LYS B 131 14.264 -25.617 19.391 1.00 0.00 0.274 HD -ATOM 1634 N PRO B 132 17.383 -21.557 14.788 1.00 0.00 -0.337 N -ATOM 1635 CA PRO B 132 17.139 -20.318 14.067 1.00 0.00 0.179 C -ATOM 1636 C PRO B 132 16.529 -19.259 14.989 1.00 0.00 0.241 C -ATOM 1637 O PRO B 132 15.771 -19.585 15.917 1.00 0.00 -0.271 OA -ATOM 1638 CB PRO B 132 16.146 -20.738 13.006 1.00 0.00 0.037 C -ATOM 1639 CG PRO B 132 16.493 -22.190 12.740 1.00 0.00 0.022 C -ATOM 1640 CD PRO B 132 16.923 -22.747 14.045 1.00 0.00 0.127 C -ATOM 1641 N GLY B 133 16.870 -17.999 14.746 1.00 0.00 -0.351 N -ATOM 1642 HN GLY B 133 17.506 -17.797 13.974 1.00 0.00 0.163 HD -ATOM 1643 CA GLY B 133 16.361 -16.896 15.551 1.00 0.00 0.225 C -ATOM 1644 C GLY B 133 17.384 -16.377 16.544 1.00 0.00 0.236 C -ATOM 1645 O GLY B 133 17.177 -15.343 17.203 1.00 0.00 -0.272 OA -ATOM 1646 N THR B 134 18.507 -17.069 16.655 1.00 0.00 -0.344 N -ATOM 1647 HN THR B 134 18.701 -17.851 16.029 1.00 0.00 0.163 HD -ATOM 1648 CA THR B 134 19.460 -16.690 17.691 1.00 0.00 0.205 C -ATOM 1649 C THR B 134 20.718 -16.049 17.130 1.00 0.00 0.243 C -ATOM 1650 O THR B 134 21.658 -15.745 17.874 1.00 0.00 -0.271 OA -ATOM 1651 CB THR B 134 19.628 -17.821 18.822 1.00 0.00 0.146 C -ATOM 1652 CG2 THR B 134 19.035 -19.105 18.412 1.00 0.00 0.042 C -ATOM 1653 OG1 THR B 134 20.999 -18.053 19.152 1.00 0.00 -0.393 OA -ATOM 1654 HG1 THR B 134 21.098 -18.721 19.820 1.00 0.00 0.210 HD -ATOM 1655 N SER B 135 20.701 -15.762 15.823 1.00 0.00 -0.344 N -ATOM 1656 HN SER B 135 19.921 -16.089 15.252 1.00 0.00 0.163 HD -ATOM 1657 CA SER B 135 21.780 -14.985 15.187 1.00 0.00 0.200 C -ATOM 1658 C SER B 135 21.833 -13.550 15.750 1.00 0.00 0.242 C -ATOM 1659 O SER B 135 20.805 -12.911 15.996 1.00 0.00 -0.271 OA -ATOM 1660 CB SER B 135 21.633 -14.966 13.662 1.00 0.00 0.199 C -ATOM 1661 OG SER B 135 21.850 -16.260 13.098 1.00 0.00 -0.398 OA -ATOM 1662 HG SER B 135 21.759 -16.248 12.152 1.00 0.00 0.209 HD -ATOM 1663 N GLY B 136 23.043 -13.059 15.976 1.00 0.00 -0.350 N -ATOM 1664 HN GLY B 136 23.868 -13.590 15.697 1.00 0.00 0.163 HD -ATOM 1665 CA GLY B 136 23.194 -11.786 16.610 1.00 0.00 0.225 C -ATOM 1666 C GLY B 136 23.532 -11.916 18.083 1.00 0.00 0.236 C -ATOM 1667 O GLY B 136 23.908 -10.925 18.708 1.00 0.00 -0.272 OA -ATOM 1668 N SER B 137 23.387 -13.105 18.660 1.00 0.00 -0.344 N -ATOM 1669 HN SER B 137 22.983 -13.882 18.137 1.00 0.00 0.163 HD -ATOM 1670 CA SER B 137 23.808 -13.295 20.046 1.00 0.00 0.200 C -ATOM 1671 C SER B 137 25.277 -12.920 20.149 1.00 0.00 0.245 C -ATOM 1672 O SER B 137 26.051 -13.270 19.266 1.00 0.00 -0.271 OA -ATOM 1673 CB SER B 137 23.619 -14.744 20.501 1.00 0.00 0.199 C -ATOM 1674 OG SER B 137 22.238 -15.068 20.601 1.00 0.00 -0.398 OA -ATOM 1675 HG SER B 137 22.121 -15.967 20.883 1.00 0.00 0.209 HD -ATOM 1676 N PRO B 138 25.657 -12.194 21.213 1.00 0.00 -0.337 N -ATOM 1677 CA PRO B 138 27.015 -11.710 21.352 1.00 0.00 0.179 C -ATOM 1678 C PRO B 138 27.961 -12.756 21.898 1.00 0.00 0.241 C -ATOM 1679 O PRO B 138 27.562 -13.668 22.655 1.00 0.00 -0.271 OA -ATOM 1680 CB PRO B 138 26.868 -10.596 22.386 1.00 0.00 0.037 C -ATOM 1681 CG PRO B 138 25.794 -11.074 23.254 1.00 0.00 0.022 C -ATOM 1682 CD PRO B 138 24.804 -11.706 22.310 1.00 0.00 0.127 C -ATOM 1683 N ILE B 139 29.223 -12.591 21.530 1.00 0.00 -0.346 N -ATOM 1684 HN ILE B 139 29.452 -11.822 20.900 1.00 0.00 0.163 HD -ATOM 1685 CA ILE B 139 30.284 -13.451 21.981 1.00 0.00 0.180 C -ATOM 1686 C ILE B 139 31.157 -12.529 22.807 1.00 0.00 0.241 C -ATOM 1687 O ILE B 139 31.603 -11.487 22.305 1.00 0.00 -0.271 OA -ATOM 1688 CB ILE B 139 31.050 -14.022 20.765 1.00 0.00 0.013 C -ATOM 1689 CG1 ILE B 139 30.105 -14.871 19.905 1.00 0.00 0.002 C -ATOM 1690 CG2 ILE B 139 32.284 -14.815 21.216 1.00 0.00 0.012 C -ATOM 1691 CD1 ILE B 139 30.586 -15.112 18.487 1.00 0.00 0.005 C -ATOM 1692 N ILE B 140 31.368 -12.866 24.078 1.00 0.00 -0.346 N -ATOM 1693 HN ILE B 140 31.027 -13.760 24.431 1.00 0.00 0.163 HD -ATOM 1694 CA ILE B 140 32.091 -11.953 24.973 1.00 0.00 0.180 C -ATOM 1695 C ILE B 140 33.389 -12.528 25.502 1.00 0.00 0.241 C -ATOM 1696 O ILE B 140 33.565 -13.736 25.531 1.00 0.00 -0.271 OA -ATOM 1697 CB ILE B 140 31.232 -11.490 26.164 1.00 0.00 0.013 C -ATOM 1698 CG1 ILE B 140 30.944 -12.662 27.097 1.00 0.00 0.002 C -ATOM 1699 CG2 ILE B 140 29.924 -10.837 25.681 1.00 0.00 0.012 C -ATOM 1700 CD1 ILE B 140 30.634 -12.224 28.501 1.00 0.00 0.005 C -ATOM 1701 N ASN B 141 34.298 -11.648 25.912 1.00 0.00 -0.346 N -ATOM 1702 HN ASN B 141 34.123 -10.653 25.772 1.00 0.00 0.163 HD -ATOM 1703 CA ASN B 141 35.535 -12.064 26.555 1.00 0.00 0.185 C -ATOM 1704 C ASN B 141 35.418 -11.961 28.072 1.00 0.00 0.241 C -ATOM 1705 O ASN B 141 34.361 -11.570 28.596 1.00 0.00 -0.271 OA -ATOM 1706 CB ASN B 141 36.743 -11.273 26.038 1.00 0.00 0.137 C -ATOM 1707 CG ASN B 141 36.676 -9.780 26.361 1.00 0.00 0.217 C -ATOM 1708 ND2 ASN B 141 37.499 -9.005 25.669 1.00 0.00 -0.370 N -ATOM 1709 1HD2 ASN B 141 37.454 -8.009 25.884 1.00 0.00 0.159 HD -ATOM 1710 2HD2 ASN B 141 38.134 -9.377 24.962 1.00 0.00 0.159 HD -ATOM 1711 OD1 ASN B 141 35.911 -9.332 27.213 1.00 0.00 -0.274 OA -ATOM 1712 N ARG B 142 36.509 -12.308 28.755 1.00 0.00 -0.346 N -ATOM 1713 HN ARG B 142 37.346 -12.564 28.230 1.00 0.00 0.163 HD -ATOM 1714 CA ARG B 142 36.571 -12.342 30.212 1.00 0.00 0.176 C -ATOM 1715 C ARG B 142 36.207 -10.986 30.837 1.00 0.00 0.241 C -ATOM 1716 O ARG B 142 35.651 -10.937 31.941 1.00 0.00 -0.271 OA -ATOM 1717 CB ARG B 142 37.978 -12.764 30.647 1.00 0.00 0.036 C -ATOM 1718 CG ARG B 142 38.026 -13.673 31.838 1.00 0.00 0.023 C -ATOM 1719 CD ARG B 142 38.269 -15.137 31.474 1.00 0.00 0.138 C -ATOM 1720 NE ARG B 142 37.875 -15.970 32.612 1.00 0.00 -0.227 N -ATOM 1721 HE ARG B 142 37.609 -15.488 33.471 1.00 0.00 0.177 HD -ATOM 1722 CZ ARG B 142 37.833 -17.297 32.626 1.00 0.00 0.665 C -ATOM 1723 NH1 ARG B 142 38.188 -18.001 31.565 1.00 0.00 -0.235 N -ATOM 1724 1HH1 ARG B 142 38.501 -17.519 30.722 1.00 0.00 0.174 HD -ATOM 1725 2HH1 ARG B 142 38.156 -19.020 31.576 1.00 0.00 0.174 HD -ATOM 1726 NH2 ARG B 142 37.428 -17.921 33.717 1.00 0.00 -0.235 N -ATOM 1727 1HH2 ARG B 142 37.154 -17.378 34.536 1.00 0.00 0.174 HD -ATOM 1728 2HH2 ARG B 142 37.396 -18.940 33.728 1.00 0.00 0.174 HD -ATOM 1729 N GLU B 143 36.518 -9.892 30.135 1.00 0.00 -0.346 N -ATOM 1730 HN GLU B 143 36.974 -9.996 29.229 1.00 0.00 0.163 HD -ATOM 1731 CA GLU B 143 36.220 -8.547 30.634 1.00 0.00 0.177 C -ATOM 1732 C GLU B 143 34.762 -8.152 30.431 1.00 0.00 0.240 C -ATOM 1733 O GLU B 143 34.375 -7.047 30.782 1.00 0.00 -0.271 OA -ATOM 1734 CB GLU B 143 37.126 -7.495 29.990 1.00 0.00 0.045 C -ATOM 1735 CG GLU B 143 38.591 -7.562 30.417 1.00 0.00 0.116 C -ATOM 1736 CD GLU B 143 39.406 -8.541 29.570 1.00 0.00 0.172 C -ATOM 1737 OE1 GLU B 143 39.312 -9.770 29.810 1.00 0.00 -0.648 OA -ATOM 1738 OE2 GLU B 143 40.130 -8.075 28.655 1.00 0.00 -0.648 OA -ATOM 1739 N GLY B 144 33.957 -9.045 29.861 1.00 0.00 -0.351 N -ATOM 1740 HN GLY B 144 34.339 -9.948 29.579 1.00 0.00 0.163 HD -ATOM 1741 CA GLY B 144 32.546 -8.769 29.628 1.00 0.00 0.225 C -ATOM 1742 C GLY B 144 32.329 -7.902 28.401 1.00 0.00 0.236 C -ATOM 1743 O GLY B 144 31.281 -7.263 28.258 1.00 0.00 -0.272 OA -ATOM 1744 N LYS B 145 33.322 -7.887 27.514 1.00 0.00 -0.346 N -ATOM 1745 HN LYS B 145 34.140 -8.473 27.681 1.00 0.00 0.163 HD -ATOM 1746 CA LYS B 145 33.281 -7.063 26.312 1.00 0.00 0.176 C -ATOM 1747 C LYS B 145 32.981 -7.969 25.134 1.00 0.00 0.241 C -ATOM 1748 O LYS B 145 33.491 -9.102 25.069 1.00 0.00 -0.271 OA -ATOM 1749 CB LYS B 145 34.629 -6.367 26.089 1.00 0.00 0.035 C -ATOM 1750 CG LYS B 145 35.130 -5.494 27.242 1.00 0.00 0.004 C -ATOM 1751 CD LYS B 145 34.917 -4.013 26.963 1.00 0.00 0.027 C -ATOM 1752 CE LYS B 145 35.891 -3.481 25.878 1.00 0.00 0.229 C -ATOM 1753 NZ LYS B 145 35.262 -2.464 24.964 1.00 0.00 -0.079 N -ATOM 1754 HZ1 LYS B 145 35.902 -2.114 24.251 1.00 0.00 0.274 HD -ATOM 1755 HZ2 LYS B 145 34.860 -1.695 25.499 1.00 0.00 0.274 HD -ATOM 1756 HZ3 LYS B 145 34.412 -2.835 24.539 1.00 0.00 0.274 HD -ATOM 1757 N VAL B 146 32.161 -7.469 24.209 1.00 0.00 -0.346 N -ATOM 1758 HN VAL B 146 31.805 -6.521 24.333 1.00 0.00 0.163 HD -ATOM 1759 CA VAL B 146 31.750 -8.223 23.023 1.00 0.00 0.180 C -ATOM 1760 C VAL B 146 32.877 -8.250 21.979 1.00 0.00 0.241 C -ATOM 1761 O VAL B 146 33.315 -7.211 21.500 1.00 0.00 -0.271 OA -ATOM 1762 CB VAL B 146 30.451 -7.626 22.402 1.00 0.00 0.009 C -ATOM 1763 CG1 VAL B 146 30.003 -8.413 21.170 1.00 0.00 0.012 C -ATOM 1764 CG2 VAL B 146 29.328 -7.583 23.440 1.00 0.00 0.012 C -ATOM 1765 N VAL B 147 33.341 -9.448 21.626 1.00 0.00 -0.346 N -ATOM 1766 HN VAL B 147 32.962 -10.282 22.075 1.00 0.00 0.163 HD -ATOM 1767 CA VAL B 147 34.382 -9.595 20.609 1.00 0.00 0.180 C -ATOM 1768 C VAL B 147 33.804 -9.912 19.223 1.00 0.00 0.241 C -ATOM 1769 O VAL B 147 34.539 -9.953 18.236 1.00 0.00 -0.271 OA -ATOM 1770 CB VAL B 147 35.389 -10.694 20.994 1.00 0.00 0.009 C -ATOM 1771 CG1 VAL B 147 36.256 -10.251 22.178 1.00 0.00 0.012 C -ATOM 1772 CG2 VAL B 147 34.663 -11.994 21.306 1.00 0.00 0.012 C -ATOM 1773 N GLY B 148 32.493 -10.154 19.159 1.00 0.00 -0.351 N -ATOM 1774 HN GLY B 148 31.939 -10.113 20.014 1.00 0.00 0.163 HD -ATOM 1775 CA GLY B 148 31.832 -10.475 17.901 1.00 0.00 0.225 C -ATOM 1776 C GLY B 148 30.427 -11.027 18.091 1.00 0.00 0.236 C -ATOM 1777 O GLY B 148 29.967 -11.193 19.205 1.00 0.00 -0.272 OA -ATOM 1778 N LEU B 149 29.733 -11.289 16.994 1.00 0.00 -0.346 N -ATOM 1779 HN LEU B 149 30.167 -11.139 16.083 1.00 0.00 0.163 HD -ATOM 1780 CA LEU B 149 28.368 -11.785 17.055 1.00 0.00 0.177 C -ATOM 1781 C LEU B 149 28.330 -13.162 16.408 1.00 0.00 0.241 C -ATOM 1782 O LEU B 149 29.172 -13.467 15.545 1.00 0.00 -0.271 OA -ATOM 1783 CB LEU B 149 27.386 -10.831 16.351 1.00 0.00 0.038 C -ATOM 1784 CG LEU B 149 27.281 -9.364 16.804 1.00 0.00 -0.020 C -ATOM 1785 CD1 LEU B 149 26.240 -8.578 15.983 1.00 0.00 0.009 C -ATOM 1786 CD2 LEU B 149 26.953 -9.254 18.297 1.00 0.00 0.009 C -ATOM 1787 N TYR B 150 27.345 -13.969 16.822 1.00 0.00 -0.346 N -ATOM 1788 HN TYR B 150 26.647 -13.588 17.461 1.00 0.00 0.163 HD -ATOM 1789 CA TYR B 150 27.214 -15.361 16.410 1.00 0.00 0.180 C -ATOM 1790 C TYR B 150 26.139 -15.516 15.343 1.00 0.00 0.241 C -ATOM 1791 O TYR B 150 25.080 -14.895 15.434 1.00 0.00 -0.271 OA -ATOM 1792 CB TYR B 150 26.882 -16.219 17.642 1.00 0.00 0.073 C -ATOM 1793 CG TYR B 150 26.344 -17.589 17.340 1.00 0.00 -0.056 A -ATOM 1794 CD1 TYR B 150 24.991 -17.776 16.991 1.00 0.00 0.010 A -ATOM 1795 CD2 TYR B 150 27.167 -18.695 17.392 1.00 0.00 0.010 A -ATOM 1796 CE1 TYR B 150 24.496 -19.033 16.701 1.00 0.00 0.037 A -ATOM 1797 CE2 TYR B 150 26.693 -19.971 17.096 1.00 0.00 0.037 A -ATOM 1798 CZ TYR B 150 25.353 -20.134 16.771 1.00 0.00 0.065 A -ATOM 1799 OH TYR B 150 24.875 -21.395 16.485 1.00 0.00 -0.361 OA -ATOM 1800 HH TYR B 150 23.958 -21.507 16.263 1.00 0.00 0.217 HD -ATOM 1801 N GLY B 151 26.388 -16.352 14.337 1.00 0.00 -0.351 N -ATOM 1802 HN GLY B 151 27.322 -16.744 14.213 1.00 0.00 0.163 HD -ATOM 1803 CA GLY B 151 25.321 -16.701 13.419 1.00 0.00 0.225 C -ATOM 1804 C GLY B 151 25.642 -16.719 11.939 1.00 0.00 0.236 C -ATOM 1805 O GLY B 151 24.745 -16.956 11.125 1.00 0.00 -0.272 OA -ATOM 1806 N ASN B 152 26.891 -16.444 11.579 1.00 0.00 -0.346 N -ATOM 1807 HN ASN B 152 27.562 -16.132 12.281 1.00 0.00 0.163 HD -ATOM 1808 CA ASN B 152 27.312 -16.584 10.193 1.00 0.00 0.185 C -ATOM 1809 C ASN B 152 28.469 -17.559 10.145 1.00 0.00 0.241 C -ATOM 1810 O ASN B 152 29.526 -17.304 10.746 1.00 0.00 -0.271 OA -ATOM 1811 CB ASN B 152 27.677 -15.221 9.567 1.00 0.00 0.137 C -ATOM 1812 CG ASN B 152 28.039 -15.323 8.083 1.00 0.00 0.217 C -ATOM 1813 ND2 ASN B 152 28.837 -14.391 7.612 1.00 0.00 -0.370 N -ATOM 1814 1HD2 ASN B 152 29.201 -13.640 8.198 1.00 0.00 0.159 HD -ATOM 1815 2HD2 ASN B 152 29.078 -14.459 6.623 1.00 0.00 0.159 HD -ATOM 1816 OD1 ASN B 152 27.602 -16.226 7.378 1.00 0.00 -0.274 OA -ATOM 1817 N GLY B 153 28.271 -18.683 9.462 1.00 0.00 -0.351 N -ATOM 1818 HN GLY B 153 27.409 -18.814 8.933 1.00 0.00 0.163 HD -ATOM 1819 CA GLY B 153 29.289 -19.729 9.470 1.00 0.00 0.225 C -ATOM 1820 C GLY B 153 29.237 -20.787 8.388 1.00 0.00 0.236 C -ATOM 1821 O GLY B 153 28.806 -20.517 7.260 1.00 0.00 -0.272 OA -ATOM 1822 N VAL B 154 29.720 -21.985 8.719 1.00 0.00 -0.346 N -ATOM 1823 HN VAL B 154 30.043 -22.139 9.674 1.00 0.00 0.163 HD -ATOM 1824 CA VAL B 154 29.803 -23.091 7.754 1.00 0.00 0.180 C -ATOM 1825 C VAL B 154 29.335 -24.387 8.374 1.00 0.00 0.241 C -ATOM 1826 O VAL B 154 29.219 -24.489 9.585 1.00 0.00 -0.271 OA -ATOM 1827 CB VAL B 154 31.256 -23.324 7.248 1.00 0.00 0.009 C -ATOM 1828 CG1 VAL B 154 31.782 -22.101 6.528 1.00 0.00 0.012 C -ATOM 1829 CG2 VAL B 154 32.191 -23.725 8.408 1.00 0.00 0.012 C -ATOM 1830 N VAL B 155 29.083 -25.382 7.537 1.00 0.00 -0.346 N -ATOM 1831 HN VAL B 155 29.091 -25.199 6.534 1.00 0.00 0.163 HD -ATOM 1832 CA VAL B 155 28.795 -26.727 8.005 1.00 0.00 0.180 C -ATOM 1833 C VAL B 155 30.005 -27.595 7.689 1.00 0.00 0.241 C -ATOM 1834 O VAL B 155 30.549 -27.506 6.584 1.00 0.00 -0.271 OA -ATOM 1835 CB VAL B 155 27.511 -27.275 7.352 1.00 0.00 0.009 C -ATOM 1836 CG1 VAL B 155 27.251 -28.732 7.765 1.00 0.00 0.012 C -ATOM 1837 CG2 VAL B 155 26.308 -26.380 7.720 1.00 0.00 0.012 C -ATOM 1838 N THR B 156 30.453 -28.406 8.654 1.00 0.00 -0.344 N -ATOM 1839 HN THR B 156 29.987 -28.415 9.561 1.00 0.00 0.163 HD -ATOM 1840 CA THR B 156 31.609 -29.285 8.423 1.00 0.00 0.205 C -ATOM 1841 C THR B 156 31.236 -30.505 7.611 1.00 0.00 0.243 C -ATOM 1842 O THR B 156 30.053 -30.758 7.357 1.00 0.00 -0.271 OA -ATOM 1843 CB THR B 156 32.265 -29.798 9.724 1.00 0.00 0.146 C -ATOM 1844 CG2 THR B 156 32.830 -28.642 10.526 1.00 0.00 0.042 C -ATOM 1845 OG1 THR B 156 31.302 -30.528 10.501 1.00 0.00 -0.393 OA -ATOM 1846 HG1 THR B 156 30.948 -31.252 9.998 1.00 0.00 0.210 HD -ATOM 1847 N LYS B 157 32.264 -31.263 7.223 1.00 0.00 -0.346 N -ATOM 1848 HN LYS B 157 33.212 -30.947 7.428 1.00 0.00 0.163 HD -ATOM 1849 CA LYS B 157 32.083 -32.529 6.516 1.00 0.00 0.176 C -ATOM 1850 C LYS B 157 31.419 -33.582 7.417 1.00 0.00 0.241 C -ATOM 1851 O LYS B 157 30.958 -34.613 6.939 1.00 0.00 -0.271 OA -ATOM 1852 CB LYS B 157 33.412 -33.030 5.930 1.00 0.00 0.035 C -ATOM 1853 CG LYS B 157 34.504 -33.338 6.970 1.00 0.00 0.004 C -ATOM 1854 CD LYS B 157 35.549 -34.307 6.417 1.00 0.00 0.027 C -ATOM 1855 CE LYS B 157 36.385 -34.899 7.545 1.00 0.00 0.229 C -ATOM 1856 NZ LYS B 157 36.882 -36.270 7.197 1.00 0.00 -0.079 N -ATOM 1857 HZ1 LYS B 157 37.442 -36.666 7.952 1.00 0.00 0.274 HD -ATOM 1858 HZ2 LYS B 157 37.393 -36.269 6.314 1.00 0.00 0.274 HD -ATOM 1859 HZ3 LYS B 157 36.116 -36.890 6.935 1.00 0.00 0.274 HD -ATOM 1860 N ASN B 158 31.349 -33.299 8.715 1.00 0.00 -0.346 N -ATOM 1861 HN ASN B 158 31.799 -32.452 9.063 1.00 0.00 0.163 HD -ATOM 1862 CA ASN B 158 30.645 -34.168 9.655 1.00 0.00 0.185 C -ATOM 1863 C ASN B 158 29.247 -33.679 10.021 1.00 0.00 0.241 C -ATOM 1864 O ASN B 158 28.598 -34.263 10.890 1.00 0.00 -0.271 OA -ATOM 1865 CB ASN B 158 31.464 -34.367 10.926 1.00 0.00 0.137 C -ATOM 1866 CG ASN B 158 32.774 -35.062 10.669 1.00 0.00 0.217 C -ATOM 1867 ND2 ASN B 158 32.809 -35.959 9.678 1.00 0.00 -0.370 N -ATOM 1868 1HD2 ASN B 158 31.993 -36.187 9.110 1.00 0.00 0.159 HD -ATOM 1869 2HD2 ASN B 158 33.697 -36.430 9.504 1.00 0.00 0.159 HD -ATOM 1870 OD1 ASN B 158 33.759 -34.787 11.354 1.00 0.00 -0.274 OA -ATOM 1871 N GLY B 159 28.795 -32.606 9.367 1.00 0.00 -0.351 N -ATOM 1872 HN GLY B 159 29.415 -32.134 8.709 1.00 0.00 0.163 HD -ATOM 1873 CA GLY B 159 27.437 -32.082 9.561 1.00 0.00 0.225 C -ATOM 1874 C GLY B 159 27.324 -31.082 10.689 1.00 0.00 0.235 C -ATOM 1875 O GLY B 159 26.222 -30.641 11.053 1.00 0.00 -0.272 OA -ATOM 1876 N GLY B 160 28.466 -30.710 11.244 1.00 0.00 -0.351 N -ATOM 1877 HN GLY B 160 29.347 -31.053 10.862 1.00 0.00 0.163 HD -ATOM 1878 CA GLY B 160 28.479 -29.819 12.390 1.00 0.00 0.225 C -ATOM 1879 C GLY B 160 28.415 -28.360 11.980 1.00 0.00 0.236 C -ATOM 1880 O GLY B 160 28.976 -27.961 10.955 1.00 0.00 -0.272 OA -ATOM 1881 N TYR B 161 27.725 -27.562 12.781 1.00 0.00 -0.346 N -ATOM 1882 HN TYR B 161 27.278 -27.944 13.614 1.00 0.00 0.163 HD -ATOM 1883 CA TYR B 161 27.603 -26.161 12.483 1.00 0.00 0.180 C -ATOM 1884 C TYR B 161 28.643 -25.373 13.254 1.00 0.00 0.241 C -ATOM 1885 O TYR B 161 28.805 -25.581 14.457 1.00 0.00 -0.271 OA -ATOM 1886 CB TYR B 161 26.223 -25.637 12.830 1.00 0.00 0.073 C -ATOM 1887 CG TYR B 161 26.132 -24.176 12.520 1.00 0.00 -0.056 A -ATOM 1888 CD1 TYR B 161 25.985 -23.743 11.223 1.00 0.00 0.010 A -ATOM 1889 CD2 TYR B 161 26.230 -23.228 13.519 1.00 0.00 0.010 A -ATOM 1890 CE1 TYR B 161 25.902 -22.390 10.913 1.00 0.00 0.037 A -ATOM 1891 CE2 TYR B 161 26.167 -21.881 13.233 1.00 0.00 0.037 A -ATOM 1892 CZ TYR B 161 25.997 -21.472 11.912 1.00 0.00 0.065 A -ATOM 1893 OH TYR B 161 25.933 -20.126 11.611 1.00 0.00 -0.361 OA -ATOM 1894 HH TYR B 161 25.999 -19.485 12.309 1.00 0.00 0.217 HD -ATOM 1895 N VAL B 162 29.293 -24.438 12.562 1.00 0.00 -0.346 N -ATOM 1896 HN VAL B 162 28.981 -24.227 11.614 1.00 0.00 0.163 HD -ATOM 1897 CA VAL B 162 30.437 -23.699 13.103 1.00 0.00 0.180 C -ATOM 1898 C VAL B 162 30.395 -22.225 12.652 1.00 0.00 0.241 C -ATOM 1899 O VAL B 162 30.623 -21.921 11.472 1.00 0.00 -0.271 OA -ATOM 1900 CB VAL B 162 31.759 -24.296 12.620 1.00 0.00 0.009 C -ATOM 1901 CG1 VAL B 162 32.954 -23.635 13.361 1.00 0.00 0.012 C -ATOM 1902 CG2 VAL B 162 31.767 -25.805 12.789 1.00 0.00 0.012 C -ATOM 1903 N SER B 163 30.114 -21.333 13.607 1.00 0.00 -0.344 N -ATOM 1904 HN SER B 163 29.988 -21.673 14.560 1.00 0.00 0.163 HD -ATOM 1905 CA SER B 163 29.978 -19.909 13.366 1.00 0.00 0.200 C -ATOM 1906 C SER B 163 31.298 -19.179 13.463 1.00 0.00 0.242 C -ATOM 1907 O SER B 163 32.145 -19.509 14.326 1.00 0.00 -0.271 OA -ATOM 1908 CB SER B 163 29.063 -19.309 14.414 1.00 0.00 0.199 C -ATOM 1909 OG SER B 163 29.009 -17.904 14.257 1.00 0.00 -0.398 OA -ATOM 1910 HG SER B 163 28.435 -17.528 14.914 1.00 0.00 0.209 HD -ATOM 1911 N GLY B 164 31.468 -18.164 12.613 1.00 0.00 -0.350 N -ATOM 1912 HN GLY B 164 30.792 -18.002 11.866 1.00 0.00 0.163 HD -ATOM 1913 CA GLY B 164 32.618 -17.292 12.756 1.00 0.00 0.225 C -ATOM 1914 C GLY B 164 32.296 -16.363 13.907 1.00 0.00 0.236 C -ATOM 1915 O GLY B 164 31.132 -16.267 14.334 1.00 0.00 -0.272 OA -ATOM 1916 N ILE B 165 33.323 -15.700 14.423 1.00 0.00 -0.346 N -ATOM 1917 HN ILE B 165 34.273 -15.976 14.177 1.00 0.00 0.163 HD -ATOM 1918 CA ILE B 165 33.115 -14.584 15.335 1.00 0.00 0.180 C -ATOM 1919 C ILE B 165 32.990 -13.346 14.425 1.00 0.00 0.241 C -ATOM 1920 O ILE B 165 33.997 -12.853 13.889 1.00 0.00 -0.271 OA -ATOM 1921 CB ILE B 165 34.283 -14.446 16.390 1.00 0.00 0.013 C -ATOM 1922 CG1 ILE B 165 34.492 -15.761 17.150 1.00 0.00 0.002 C -ATOM 1923 CG2 ILE B 165 34.027 -13.277 17.386 1.00 0.00 0.012 C -ATOM 1924 CD1 ILE B 165 35.563 -15.731 18.214 1.00 0.00 0.005 C -ATOM 1925 N ALA B 166 31.761 -12.886 14.194 1.00 0.00 -0.346 N -ATOM 1926 HN ALA B 166 30.957 -13.340 14.628 1.00 0.00 0.163 HD -ATOM 1927 CA ALA B 166 31.563 -11.731 13.318 1.00 0.00 0.172 C -ATOM 1928 C ALA B 166 31.911 -10.421 14.039 1.00 0.00 0.240 C -ATOM 1929 O ALA B 166 31.257 -10.037 15.004 1.00 0.00 -0.271 OA -ATOM 1930 CB ALA B 166 30.143 -11.702 12.741 1.00 0.00 0.042 C -ATOM 1931 N GLN B 167 32.973 -9.770 13.581 1.00 0.00 -0.346 N -ATOM 1932 HN GLN B 167 33.478 -10.153 12.782 1.00 0.00 0.163 HD -ATOM 1933 CA GLN B 167 33.446 -8.519 14.183 1.00 0.00 0.177 C -ATOM 1934 C GLN B 167 34.026 -7.589 13.104 1.00 0.00 0.241 C -ATOM 1935 O GLN B 167 34.456 -8.043 12.045 1.00 0.00 -0.271 OA -ATOM 1936 CB GLN B 167 34.484 -8.808 15.290 1.00 0.00 0.044 C -ATOM 1937 CG GLN B 167 35.004 -7.601 16.100 1.00 0.00 0.105 C -ATOM 1938 CD GLN B 167 33.909 -6.792 16.790 1.00 0.00 0.215 C -ATOM 1939 NE2 GLN B 167 33.973 -6.703 18.110 1.00 0.00 -0.370 N -ATOM 1940 1HE2 GLN B 167 33.241 -6.162 18.571 1.00 0.00 0.159 HD -ATOM 1941 2HE2 GLN B 167 34.695 -7.174 18.656 1.00 0.00 0.159 HD -ATOM 1942 OE1 GLN B 167 33.040 -6.225 16.133 1.00 0.00 -0.274 OA -ATOM 1943 N THR B 168 34.015 -6.290 13.364 1.00 0.00 -0.344 N -ATOM 1944 HN THR B 168 33.559 -5.942 14.208 1.00 0.00 0.163 HD -ATOM 1945 CA THR B 168 34.654 -5.359 12.444 1.00 0.00 0.205 C -ATOM 1946 C THR B 168 35.857 -4.704 13.134 1.00 0.00 0.243 C -ATOM 1947 O THR B 168 36.723 -5.414 13.684 1.00 0.00 -0.271 OA -ATOM 1948 CB THR B 168 33.629 -4.361 11.810 1.00 0.00 0.146 C -ATOM 1949 CG2 THR B 168 33.078 -3.401 12.818 1.00 0.00 0.042 C -ATOM 1950 OG1 THR B 168 34.256 -3.632 10.746 1.00 0.00 -0.393 OA -ATOM 1951 HG1 THR B 168 33.634 -3.026 10.361 1.00 0.00 0.210 HD -ATOM 1952 N ASN B 169 35.919 -3.372 13.074 1.00 0.00 -0.345 N -ATOM 1953 HN ASN B 169 35.276 -2.900 12.438 1.00 0.00 0.163 HD -ATOM 1954 CA ASN B 169 36.844 -2.529 13.854 1.00 0.00 0.185 C -ATOM 1955 C ASN B 169 36.139 -1.192 14.133 1.00 0.00 0.241 C -ATOM 1956 O ASN B 169 35.816 -0.463 13.194 1.00 0.00 -0.271 OA -ATOM 1957 CB ASN B 169 38.168 -2.317 13.105 1.00 0.00 0.137 C -ATOM 1958 CG ASN B 169 38.987 -3.594 13.003 1.00 0.00 0.217 C -ATOM 1959 ND2 ASN B 169 38.679 -4.424 12.011 1.00 0.00 -0.370 N -ATOM 1960 1HD2 ASN B 169 37.952 -4.217 11.327 1.00 0.00 0.159 HD -ATOM 1961 2HD2 ASN B 169 39.228 -5.281 11.943 1.00 0.00 0.159 HD -ATOM 1962 OD1 ASN B 169 39.864 -3.844 13.828 1.00 0.00 -0.274 OA -ATOM 1963 N ALA B 170 35.899 -0.889 15.413 1.00 0.00 -0.346 N -ATOM 1964 HN ALA B 170 36.421 -1.386 16.134 1.00 0.00 0.163 HD -ATOM 1965 CA ALA B 170 34.911 0.134 15.837 1.00 0.00 0.172 C -ATOM 1966 C ALA B 170 35.224 1.605 15.513 1.00 0.00 0.240 C -ATOM 1967 O ALA B 170 36.387 2.020 15.549 1.00 0.00 -0.271 OA -ATOM 1968 CB ALA B 170 34.616 -0.011 17.325 1.00 0.00 0.042 C -ATOM 1969 N GLU B 171 34.163 2.374 15.226 1.00 0.00 -0.346 N -ATOM 1970 HN GLU B 171 33.248 1.924 15.212 1.00 0.00 0.163 HD -ATOM 1971 CA GLU B 171 34.214 3.825 14.927 1.00 0.00 0.177 C -ATOM 1972 C GLU B 171 34.565 4.100 13.458 1.00 0.00 0.240 C -ATOM 1973 O GLU B 171 35.734 4.246 13.088 1.00 0.00 -0.271 OA -ATOM 1974 CB GLU B 171 35.138 4.591 15.908 1.00 0.00 0.045 C -ATOM 1975 CG GLU B 171 35.404 6.082 15.578 1.00 0.00 0.116 C -ATOM 1976 CD GLU B 171 34.361 7.046 16.155 1.00 0.00 0.172 C -ATOM 1977 OE1 GLU B 171 33.447 6.594 16.887 1.00 0.00 -0.648 OA -ATOM 1978 OE2 GLU B 171 34.463 8.263 15.878 1.00 0.00 -0.648 OA -ATOM 1979 N NME B 172 33.642 3.039 13.031 1.00 0.00 -0.364 N -ATOM 1980 CH3 NME B 172 33.700 2.990 11.580 1.00 0.00 0.149 C -ATOM 1981 H NME B 172 33.064 2.445 13.643 1.00 0.00 0.161 HD -TER 1982 NME B 172
--- a/test-data/NuBBE_1_obabel_3D.pdbqt Wed Jun 19 06:43:41 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,55 +0,0 @@ -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 -0.947 -0.436 -3.210 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 -1.207 0.245 -2.235 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 -1.935 -0.114 -1.151 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 -2.338 -1.483 -1.065 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 -1.745 -2.032 0.200 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 -0.550 -2.644 0.338 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 0.405 -2.885 -0.801 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 -0.086 -3.153 1.694 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 0.730 -2.114 2.473 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 1.187 -2.618 3.818 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 2.352 -3.233 4.110 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 3.401 -3.605 3.099 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 2.699 -3.614 5.527 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 -0.778 1.657 -2.066 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 -0.640 2.224 -0.790 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 -0.249 3.551 -0.677 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 0.012 4.308 -1.816 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 -0.102 3.753 -3.083 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 -0.494 2.419 -3.212 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 -0.104 4.159 0.540 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 0.164 5.067 0.617 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 0.389 5.614 -1.691 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 0.567 6.131 -2.469 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9
--- a/test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.log Wed Jun 19 06:43:41 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,45 +0,0 @@ -################################################################# -# If you used AutoDock Vina in your work, please cite: # -# # -# O. Trott, A. J. Olson, # -# AutoDock Vina: improving the speed and accuracy of docking # -# with a new scoring function, efficient optimization and # -# multithreading, Journal of Computational Chemistry 31 (2010) # -# 455-461 # -# # -# DOI 10.1002/jcc.21334 # -# # -# Please see http://vina.scripps.edu for more information. # -################################################################# - -Reading input ... done. -Setting up the scoring function ... done. -Analyzing the binding site ... done. -Using random seed: 1 -Performing search ... done. -Refining results ... done. - -mode | affinity | dist from best mode - | (kcal/mol) | rmsd l.b.| rmsd u.b. ------+------------+----------+---------- - 1 0.0 0.000 0.000 - 2 0.0 3.859 6.800 - 3 0.0 2.967 4.947 - 4 0.0 7.373 9.992 - 5 0.0 10.065 12.509 - 6 0.0 9.552 11.270 - 7 0.0 4.758 7.761 - 8 0.0 8.908 10.819 - 9 0.0 4.989 6.808 - 10 0.0 6.560 9.146 - 11 0.0 4.373 7.846 - 12 0.0 5.905 8.469 - 13 0.0 12.324 14.703 - 14 0.0 5.481 8.276 - 15 0.0 4.529 7.709 - 16 0.0 2.548 5.281 - 17 0.0 7.043 9.534 - 18 0.0 5.414 7.921 - 19 0.0 5.737 8.627 - 20 0.0 2.715 4.755 -Writing output ... done.
--- a/test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.pdbqt Wed Jun 19 06:43:41 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,1160 +0,0 @@ -MODEL 1 -REMARK VINA RESULT: 0.0 0.000 0.000 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 66.903 73.345 36.004 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 66.819 73.217 37.212 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 66.049 72.337 37.894 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 66.229 70.950 37.597 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 67.207 70.414 38.601 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 68.514 70.144 38.398 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 69.215 70.340 37.080 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 69.381 69.597 39.521 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 68.773 69.828 40.910 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 69.375 71.012 41.622 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 68.755 72.157 41.976 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 67.328 72.497 41.643 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 69.477 73.227 42.756 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 67.557 74.054 38.192 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 66.901 75.048 38.934 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 67.630 75.817 39.830 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 68.995 75.599 39.998 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 69.651 74.606 39.285 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 68.930 73.824 38.380 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 67.045 76.804 40.576 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 67.556 77.498 40.976 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 69.701 76.367 40.878 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 69.252 76.793 41.599 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 2 -REMARK VINA RESULT: 0.0 3.859 6.800 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 66.661 72.198 38.738 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 66.731 71.529 37.724 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 66.885 70.186 37.633 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 65.910 69.376 38.294 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 64.870 69.026 37.270 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 63.642 69.571 37.141 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 63.105 70.650 38.043 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 62.692 69.105 36.048 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 63.408 68.360 34.915 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 63.658 69.230 33.710 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 64.852 69.615 33.211 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 66.183 69.297 33.833 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 64.942 70.431 31.946 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 66.687 72.091 36.350 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 67.846 72.174 35.564 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 67.762 72.718 34.289 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 66.541 73.167 33.794 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 65.384 73.072 34.554 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 65.453 72.527 35.838 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 68.860 72.831 33.480 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 69.001 73.593 32.931 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 66.475 73.707 32.541 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 65.874 74.423 32.366 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 3 -REMARK VINA RESULT: 0.0 2.967 4.947 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 68.022 72.450 43.199 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 68.972 73.105 42.811 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 70.194 72.647 42.451 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 70.239 71.667 41.411 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 70.466 72.407 40.125 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 69.548 72.689 39.176 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 68.101 72.281 39.263 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 69.935 73.449 37.917 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 71.257 74.212 38.065 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 71.057 75.678 38.354 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 71.403 76.347 39.474 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 71.998 75.714 40.701 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 71.204 77.838 39.584 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 68.969 74.585 42.686 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 69.655 75.391 43.607 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 69.616 76.771 43.460 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 68.911 77.348 42.407 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 68.245 76.560 41.478 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 68.276 75.171 41.613 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 70.260 77.607 44.330 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 71.166 77.861 44.202 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 68.875 78.706 42.278 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 69.314 79.123 41.545 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 4 -REMARK VINA RESULT: 0.0 7.373 9.992 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 71.479 65.456 36.529 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 72.564 65.658 37.042 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 73.536 66.497 36.610 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 73.178 67.871 36.443 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 73.550 68.575 37.716 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 72.715 68.965 38.702 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 71.225 68.752 38.671 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 73.245 69.676 39.937 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 74.753 69.480 40.137 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 75.075 68.417 41.156 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 75.701 67.241 40.944 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 76.134 66.732 39.597 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 76.019 66.309 42.086 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 73.047 64.972 38.268 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 74.025 63.969 38.199 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 74.439 63.344 39.367 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 73.896 63.715 40.595 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 72.942 64.719 40.679 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 72.516 65.357 39.511 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 75.385 62.355 39.361 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 75.176 61.465 39.104 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 74.307 63.087 41.735 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 74.238 63.535 42.572 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 5 -REMARK VINA RESULT: 0.0 10.065 12.509 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 64.808 77.686 27.139 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 64.756 76.854 28.026 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 65.218 76.973 29.294 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 64.714 78.065 30.067 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 63.552 77.538 30.857 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 62.241 77.729 30.600 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 61.724 78.538 29.439 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 61.173 77.129 31.501 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 61.703 75.985 32.373 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 61.368 74.624 31.818 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 62.229 73.689 31.366 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 63.718 73.874 31.261 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 61.743 72.337 30.908 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 64.180 75.495 27.862 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 65.006 74.364 27.777 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 64.426 73.113 27.611 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 63.042 72.982 27.538 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 62.214 74.091 27.641 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 62.783 75.355 27.809 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 65.181 71.976 27.515 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 65.662 71.631 28.258 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 62.486 71.747 27.368 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 62.477 71.348 26.505 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 6 -REMARK VINA RESULT: 0.0 9.552 11.270 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 73.410 72.439 27.349 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 73.405 73.318 28.191 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 72.326 73.910 28.757 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 71.388 73.054 29.413 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 71.764 73.030 30.866 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 72.410 72.042 31.522 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 72.863 70.761 30.873 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 72.719 72.163 33.006 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 72.652 73.609 33.513 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 74.011 74.251 33.632 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 74.485 75.302 32.930 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 73.746 75.992 31.817 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 75.847 75.880 33.218 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 74.631 73.945 28.748 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 75.016 75.241 28.373 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 76.175 75.785 28.909 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 76.942 75.056 29.814 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 76.561 73.781 30.208 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 75.397 73.222 29.678 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 76.604 77.041 28.575 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 77.229 77.187 27.875 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 78.084 75.600 30.328 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 78.660 75.068 30.867 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 7 -REMARK VINA RESULT: 0.0 4.758 7.761 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 69.040 73.892 32.770 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 70.114 73.374 33.015 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 71.270 73.995 33.350 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 71.238 74.851 34.496 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 71.691 74.027 35.666 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 70.915 73.490 36.630 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 69.418 73.646 36.685 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 71.525 72.677 37.761 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 72.938 72.175 37.439 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 72.959 70.736 36.989 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 73.315 70.261 35.777 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 73.694 71.117 34.600 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 73.356 68.780 35.501 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 70.365 71.911 32.961 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 71.096 71.341 31.909 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 71.298 69.967 31.890 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 70.788 69.167 32.909 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 70.080 69.722 33.966 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 69.870 71.102 33.998 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 71.996 69.354 30.886 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 72.263 68.445 30.945 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 70.987 67.817 32.875 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 70.522 67.255 33.485 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 8 -REMARK VINA RESULT: 0.0 8.908 10.819 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 77.357 72.100 37.019 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 77.058 72.539 35.924 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 76.131 72.050 35.066 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 74.795 71.922 35.559 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 74.065 73.173 35.165 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 73.757 74.218 35.962 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 74.107 74.289 37.425 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 73.005 75.421 35.414 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 73.062 75.513 33.884 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 74.094 76.497 33.395 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 75.207 76.230 32.680 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 75.669 74.851 32.298 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 76.109 77.337 32.198 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 77.701 73.722 35.295 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 78.610 73.574 34.236 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 79.198 74.705 33.686 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 78.883 75.970 34.173 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 77.972 76.131 35.207 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 77.372 75.002 35.770 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 80.095 74.622 32.656 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 80.068 75.221 31.920 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 79.474 77.073 33.627 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 80.387 77.263 33.816 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 9 -REMARK VINA RESULT: 0.0 4.989 6.808 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 67.520 66.757 36.544 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 68.435 67.480 36.892 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 69.068 67.487 38.089 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 69.662 66.258 38.515 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 71.101 66.301 38.090 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 71.657 65.660 37.040 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 70.890 64.765 36.103 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 73.141 65.800 36.737 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 73.773 67.025 37.409 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 73.926 68.194 36.471 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 73.312 69.393 36.549 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 72.276 69.760 37.575 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 73.627 70.496 35.570 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 69.026 68.546 36.042 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 68.760 69.901 36.291 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 69.322 70.864 35.465 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 70.147 70.491 34.408 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 70.433 69.155 34.163 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 69.875 68.175 34.986 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 69.093 72.200 35.655 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 69.805 72.817 35.773 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 70.687 71.448 33.598 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 71.533 71.826 33.813 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 10 -REMARK VINA RESULT: 0.0 6.560 9.146 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 69.661 62.549 34.582 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 68.646 63.180 34.810 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 67.427 62.688 35.138 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 67.357 61.847 36.291 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 66.983 62.726 37.449 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 67.803 63.187 38.417 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 69.274 62.872 38.490 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 67.272 64.072 39.534 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 65.923 64.717 39.192 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 66.058 66.145 38.729 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 65.765 66.642 37.509 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 65.310 65.819 36.336 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 65.884 68.117 37.219 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 68.551 64.661 34.741 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 67.895 65.296 33.675 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 67.840 66.682 33.642 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 68.422 67.434 34.659 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 69.057 66.818 35.729 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 69.119 65.424 35.775 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 67.220 67.355 32.626 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 67.694 67.951 32.058 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 68.367 68.798 34.611 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 68.512 69.305 35.402 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 11 -REMARK VINA RESULT: 0.0 4.373 7.846 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 64.569 74.068 34.358 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 65.520 73.561 33.791 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 66.786 74.037 33.724 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 67.452 74.288 34.964 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 68.250 73.058 35.285 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 67.940 72.101 36.185 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 66.702 72.125 37.042 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 68.857 70.908 36.402 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 69.836 70.690 35.242 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 69.387 69.607 34.294 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 69.038 69.746 32.998 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 68.959 71.059 32.268 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 68.681 68.549 32.153 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 65.453 72.295 33.019 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 65.485 72.299 31.616 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 65.407 71.094 30.932 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 65.307 69.893 31.631 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 65.294 69.874 33.018 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 65.372 71.079 33.719 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 65.427 71.037 29.566 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 64.876 70.434 29.082 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 65.224 68.715 30.946 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 65.596 67.924 31.320 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 12 -REMARK VINA RESULT: 0.0 5.905 8.469 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 68.379 62.227 38.039 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 68.047 63.333 37.654 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 67.211 63.632 36.631 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 65.894 63.080 36.688 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 65.013 64.119 37.318 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 64.554 64.133 38.587 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 64.860 63.064 39.602 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 63.661 65.261 39.081 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 63.737 66.512 38.197 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 64.641 67.576 38.767 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 65.794 68.039 38.241 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 66.442 67.505 36.993 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 66.552 69.166 38.895 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 68.542 64.604 38.243 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 69.484 65.396 37.569 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 69.929 66.570 38.161 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 69.441 66.961 39.404 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 68.494 66.197 40.072 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 68.036 65.014 39.488 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 70.851 67.378 37.555 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 70.989 68.277 37.832 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 69.892 68.115 39.978 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 69.327 68.879 40.011 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 13 -REMARK VINA RESULT: 0.0 12.324 14.703 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 76.914 72.917 30.364 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 76.180 72.008 30.021 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 74.837 72.053 29.857 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 74.328 73.026 28.942 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 74.167 72.336 27.618 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 74.978 72.439 26.545 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 76.213 73.301 26.506 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 74.679 71.676 25.264 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 73.710 70.506 25.480 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 74.412 69.177 25.583 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 74.468 68.360 26.656 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 73.886 68.678 28.005 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 75.151 67.018 26.580 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 76.643 70.626 29.736 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 76.395 69.579 30.637 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 76.856 68.304 30.339 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 77.547 68.065 29.154 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 77.782 69.087 28.246 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 77.324 70.375 28.533 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 76.649 67.247 31.182 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 75.800 67.076 31.572 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 78.001 66.808 28.876 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 78.220 66.216 29.587 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 14 -REMARK VINA RESULT: 0.0 5.481 8.276 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 70.213 66.768 44.224 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 70.318 67.339 43.154 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 69.571 68.371 42.695 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 69.525 69.549 43.503 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 70.585 70.475 42.981 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 71.795 70.716 43.528 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 72.283 70.071 44.798 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 72.765 71.691 42.880 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 72.433 71.972 41.409 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 73.288 71.177 40.455 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 72.883 70.221 39.593 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 71.474 69.708 39.484 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 73.854 69.565 38.644 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 71.308 66.974 42.109 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 70.915 66.302 40.942 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 71.874 65.968 39.996 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 73.210 66.304 40.198 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 73.609 66.986 41.339 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 72.655 67.329 42.300 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 71.550 65.308 38.842 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 71.800 64.403 38.697 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 74.144 65.964 39.263 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 73.919 65.353 38.570 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 15 -REMARK VINA RESULT: 0.0 4.529 7.709 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 71.921 71.332 38.952 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 71.182 70.514 38.434 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 70.100 70.758 37.658 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 70.307 71.552 36.488 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 70.535 70.599 35.351 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 71.717 70.288 34.777 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 73.036 70.878 35.200 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 71.787 69.300 33.623 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 70.540 68.413 33.520 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 70.744 67.046 34.120 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 70.120 66.521 35.195 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 69.136 67.260 36.059 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 70.379 65.101 35.632 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 71.327 69.044 38.591 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 70.450 68.313 39.406 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 70.628 66.943 39.535 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 71.659 66.299 38.855 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 72.521 67.009 38.030 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 72.354 68.388 37.891 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 69.809 66.179 40.320 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 70.148 65.482 40.868 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 71.828 64.952 38.996 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 72.460 64.496 38.452 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 16 -REMARK VINA RESULT: 0.0 2.548 5.281 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 66.822 70.523 39.804 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 67.287 71.447 39.162 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 67.993 72.502 39.633 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 69.178 72.210 40.378 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 70.323 72.257 39.409 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 70.971 71.206 38.865 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 70.635 69.768 39.163 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 72.124 71.416 37.895 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 72.142 72.824 37.288 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 71.551 72.871 35.902 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 70.435 73.520 35.508 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 69.513 74.272 36.427 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 70.011 73.534 34.062 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 67.135 71.601 37.693 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 66.262 72.557 37.152 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 66.140 72.659 35.773 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 66.882 71.830 34.936 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 67.763 70.894 35.459 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 67.897 70.780 36.844 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 65.300 73.568 35.189 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 64.396 73.664 35.465 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 66.747 71.937 33.582 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 66.465 71.184 33.075 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 17 -REMARK VINA RESULT: 0.0 7.043 9.534 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 76.225 71.759 42.729 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 75.472 71.796 43.685 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 74.353 72.547 43.822 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 73.340 72.389 42.825 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 72.365 71.377 43.351 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 72.264 70.081 42.987 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 73.143 69.430 41.952 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 71.215 69.174 43.612 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 70.662 69.725 44.932 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 71.293 69.087 46.142 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 72.064 69.684 47.075 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 72.508 71.119 47.029 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 72.564 68.922 48.277 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 75.668 71.015 44.933 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 76.105 71.634 46.114 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 76.288 70.865 47.254 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 76.033 69.496 47.229 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 75.583 68.875 46.073 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 75.393 69.637 44.918 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 76.717 71.412 48.432 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 76.280 71.233 49.256 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 76.225 68.750 48.356 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 76.111 69.148 49.212 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 18 -REMARK VINA RESULT: 0.0 5.414 7.921 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 68.467 67.021 33.494 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 68.576 68.167 33.096 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 67.581 69.004 32.717 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 66.550 69.261 33.673 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 66.930 70.522 34.393 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 67.455 70.622 35.633 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 67.744 69.440 36.519 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 67.786 71.980 36.232 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 67.900 73.086 35.176 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 69.328 73.397 34.806 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 69.922 73.215 33.608 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 69.266 72.580 32.414 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 71.347 73.648 33.371 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 69.873 68.870 32.925 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 70.411 69.096 31.649 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 71.632 69.746 31.534 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 72.310 70.177 32.670 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 71.779 69.978 33.937 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 70.551 69.325 34.068 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 72.208 69.987 30.316 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 72.770 70.739 30.169 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 73.514 70.809 32.543 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 73.779 71.154 31.698 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 19 -REMARK VINA RESULT: 0.0 5.737 8.627 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 72.455 68.436 43.468 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 72.136 67.764 42.505 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 72.914 66.901 41.810 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 73.529 65.843 42.549 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 72.624 64.651 42.435 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 71.776 64.182 43.375 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 71.607 64.803 44.736 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 70.920 62.952 43.111 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 70.787 62.629 41.618 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 69.487 63.112 41.028 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 69.318 64.057 40.080 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 70.427 64.875 39.479 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 67.950 64.380 39.535 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 70.790 67.792 41.877 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 70.578 68.432 40.646 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 69.302 68.446 40.101 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 68.246 67.825 40.763 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 68.447 67.172 41.971 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 69.726 67.149 42.532 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 69.034 69.059 38.908 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 69.686 69.123 38.221 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 66.994 67.852 40.219 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 66.597 68.684 39.988 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 20 -REMARK VINA RESULT: 0.0 2.715 4.755 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 66.642 67.499 40.173 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 66.838 68.644 40.536 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 67.853 69.100 41.308 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 69.182 68.847 40.848 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 69.615 70.063 40.081 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 69.680 70.197 38.740 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 69.320 69.103 37.769 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 70.145 71.500 38.108 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 70.073 72.689 39.073 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 68.848 73.542 38.860 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 67.825 73.735 39.718 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 67.685 73.053 41.051 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 66.700 74.683 39.389 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 65.948 69.787 40.207 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 65.099 70.345 41.174 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 64.274 71.404 40.821 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 64.296 71.913 39.525 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 65.146 71.382 38.565 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 65.982 70.316 38.906 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 63.421 71.985 41.719 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 62.792 72.646 41.457 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 63.475 72.950 39.189 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 62.733 72.799 38.614 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL
--- a/test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.sdf Wed Jun 19 06:43:41 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,1620 +0,0 @@ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 66.9030 73.3450 36.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 - 66.8190 73.2170 37.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.0490 72.3370 37.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 - 66.2290 70.9500 37.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.2070 70.4140 38.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.5140 70.1440 38.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.2150 70.3400 37.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.3810 69.5970 39.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.7730 69.8280 40.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.3750 71.0120 41.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.7550 72.1570 41.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.3280 72.4970 41.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.4770 73.2270 42.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.5570 74.0540 38.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.9010 75.0480 38.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.6300 75.8170 39.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.9950 75.5990 39.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.6510 74.6060 39.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.9300 73.8240 38.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.0450 76.8040 40.5760 O 0 0 0 0 0 0 0 0 0 0 0 0 - 67.5560 77.4980 40.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 - 69.7010 76.3670 40.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 - 69.2520 76.7930 41.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 2 14 1 0 0 0 0 - 4 3 1 0 0 0 0 - 4 5 1 0 0 0 0 - 6 5 2 0 0 0 0 - 6 8 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 13 1 0 0 0 0 - 12 11 1 0 0 0 0 - 14 19 2 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 2 0 0 0 0 - 16 17 1 0 0 0 0 - 16 20 1 0 0 0 0 - 17 22 1 0 0 0 0 - 18 17 2 0 0 0 0 - 19 18 1 0 0 0 0 - 20 21 1 0 0 0 0 - 22 23 1 0 0 0 0 -M END -> <MODEL> -1 - -> <REMARK> - VINA RESULT: 0.0 0.000 0.000 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> <TORSDO> -F 9 - -> <SCORE> -0.0 - -> <RMSD_LB> -0.000 - -> <RMSD_UB> -0.000 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 66.6610 72.1980 38.7380 O 0 0 0 0 0 0 0 0 0 0 0 0 - 66.7310 71.5290 37.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.8850 70.1860 37.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 - 65.9100 69.3760 38.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 64.8700 69.0260 37.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 - 63.6420 69.5710 37.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 - 63.1050 70.6500 38.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 - 62.6920 69.1050 36.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 63.4080 68.3600 34.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 - 63.6580 69.2300 33.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 - 64.8520 69.6150 33.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.1830 69.2970 33.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 64.9420 70.4310 31.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.6870 72.0910 36.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.8460 72.1740 35.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.7620 72.7180 34.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.5410 73.1670 33.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.3840 73.0720 34.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.4530 72.5270 35.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.8600 72.8310 33.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 - 69.0010 73.5930 32.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 - 66.4750 73.7070 32.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 - 65.8740 74.4230 32.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 3 4 1 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 - 8 6 1 0 0 0 0 - 9 8 1 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 - 13 11 1 0 0 0 0 - 14 2 1 0 0 0 0 - 15 14 2 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 2 0 0 0 0 - 17 18 1 0 0 0 0 - 18 19 2 0 0 0 0 - 19 14 1 0 0 0 0 - 20 16 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 17 1 0 0 0 0 - 23 22 1 0 0 0 0 -M END -> <MODEL> -2 - -> <REMARK> - VINA RESULT: 0.0 3.859 6.800 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> <TORSDO> -F 9 - -> <SCORE> -0.0 - -> <RMSD_LB> -3.859 - -> <RMSD_UB> -6.800 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 68.0220 72.4500 43.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 - 68.9720 73.1050 42.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.1940 72.6470 42.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 - 70.2390 71.6670 41.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.4660 72.4070 40.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.5480 72.6890 39.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.1010 72.2810 39.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.9350 73.4490 37.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.2570 74.2120 38.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.0570 75.6780 38.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.4030 76.3470 39.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.9980 75.7140 40.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.2040 77.8380 39.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.9690 74.5850 42.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.6550 75.3910 43.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.6160 76.7710 43.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.9110 77.3480 42.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.2450 76.5600 41.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.2760 75.1710 41.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.2600 77.6070 44.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 - 71.1660 77.8610 44.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 - 68.8750 78.7060 42.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 - 69.3140 79.1230 41.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 5 2 0 0 0 0 - 8 9 1 0 0 0 0 - 8 6 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 13 1 0 0 0 0 - 11 12 1 0 0 0 0 - 14 2 1 0 0 0 0 - 14 15 2 0 0 0 0 - 16 15 1 0 0 0 0 - 16 20 1 0 0 0 0 - 17 16 2 0 0 0 0 - 18 19 2 0 0 0 0 - 18 17 1 0 0 0 0 - 19 14 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 17 1 0 0 0 0 - 23 22 1 0 0 0 0 -M END -> <MODEL> -3 - -> <REMARK> - VINA RESULT: 0.0 2.967 4.947 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> <TORSDO> -F 9 - -> <SCORE> -0.0 - -> <RMSD_LB> -2.967 - -> <RMSD_UB> -4.947 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 71.4790 65.4560 36.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 - 72.5640 65.6580 37.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.5360 66.4970 36.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 - 73.1780 67.8710 36.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.5500 68.5750 37.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.7150 68.9650 38.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.2250 68.7520 38.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.2450 69.6760 39.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.7530 69.4800 40.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 75.0750 68.4170 41.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 75.7010 67.2410 40.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.1340 66.7320 39.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.0190 66.3090 42.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.0470 64.9720 38.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.0250 63.9690 38.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.4390 63.3440 39.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.8960 63.7150 40.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.9420 64.7190 40.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.5160 65.3570 39.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 75.3850 62.3550 39.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 - 75.1760 61.4650 39.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 - 74.3070 63.0870 41.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 - 74.2380 63.5350 42.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 14 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 8 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 11 10 2 0 0 0 0 - 11 13 1 0 0 0 0 - 12 11 1 0 0 0 0 - 14 19 1 0 0 0 0 - 15 14 2 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 2 0 0 0 0 - 17 18 1 0 0 0 0 - 17 22 1 0 0 0 0 - 19 18 2 0 0 0 0 - 20 16 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 23 1 0 0 0 0 -M END -> <MODEL> -4 - -> <REMARK> - VINA RESULT: 0.0 7.373 9.992 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> <TORSDO> -F 9 - -> <SCORE> -0.0 - -> <RMSD_LB> -7.373 - -> <RMSD_UB> -9.992 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 64.8080 77.6860 27.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 - 64.7560 76.8540 28.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.2180 76.9730 29.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 - 64.7140 78.0650 30.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 - 63.5520 77.5380 30.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 - 62.2410 77.7290 30.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 61.7240 78.5380 29.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 - 61.1730 77.1290 31.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 61.7030 75.9850 32.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 61.3680 74.6240 31.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 62.2290 73.6890 31.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 - 63.7180 73.8740 31.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 - 61.7430 72.3370 30.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 64.1800 75.4950 27.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.0060 74.3640 27.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 - 64.4260 73.1130 27.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 63.0420 72.9820 27.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 62.2140 74.0910 27.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 - 62.7830 75.3550 27.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.1810 71.9760 27.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 - 65.6620 71.6310 28.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 - 62.4860 71.7470 27.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 - 62.4770 71.3480 26.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 6 5 2 0 0 0 0 - 6 8 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 9 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 11 1 0 0 0 0 - 14 2 1 0 0 0 0 - 15 14 2 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 2 0 0 0 0 - 17 18 1 0 0 0 0 - 18 19 2 0 0 0 0 - 19 14 1 0 0 0 0 - 20 16 1 0 0 0 0 - 20 21 1 0 0 0 0 - 22 17 1 0 0 0 0 - 23 22 1 0 0 0 0 -M END -> <MODEL> -5 - -> <REMARK> - VINA RESULT: 0.0 10.065 12.509 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> <TORSDO> -F 9 - -> <SCORE> -0.0 - -> <RMSD_LB> -10.065 - -> <RMSD_UB> -12.509 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 73.4100 72.4390 27.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 - 73.4050 73.3180 28.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.3260 73.9100 28.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 - 71.3880 73.0540 29.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.7640 73.0300 30.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.4100 72.0420 31.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.8630 70.7610 30.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.7190 72.1630 33.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.6520 73.6090 33.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.0110 74.2510 33.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.4850 75.3020 32.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.7460 75.9920 31.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 75.8470 75.8800 33.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.6310 73.9450 28.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 75.0160 75.2410 28.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.1750 75.7850 28.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.9420 75.0560 29.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.5610 73.7810 30.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 75.3970 73.2220 29.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.6040 77.0410 28.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 - 77.2290 77.1870 27.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 - 78.0840 75.6000 30.3280 O 0 0 0 0 0 0 0 0 0 0 0 0 - 78.6600 75.0680 30.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 14 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 8 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 11 13 1 0 0 0 0 - 11 10 2 0 0 0 0 - 12 11 1 0 0 0 0 - 14 19 1 0 0 0 0 - 15 14 2 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 2 0 0 0 0 - 17 18 1 0 0 0 0 - 17 22 1 0 0 0 0 - 19 18 2 0 0 0 0 - 20 16 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 23 1 0 0 0 0 -M END -> <MODEL> -6 - -> <REMARK> - VINA RESULT: 0.0 9.552 11.270 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> <TORSDO> -F 9 - -> <SCORE> -0.0 - -> <RMSD_LB> -9.552 - -> <RMSD_UB> -11.270 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 69.0400 73.8920 32.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 - 70.1140 73.3740 33.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.2700 73.9950 33.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 - 71.2380 74.8510 34.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.6910 74.0270 35.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.9150 73.4900 36.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.4180 73.6460 36.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.5250 72.6770 37.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.9380 72.1750 37.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.9590 70.7360 36.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.3150 70.2610 35.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.6940 71.1170 34.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.3560 68.7800 35.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.3650 71.9110 32.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.0960 71.3410 31.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.2980 69.9670 31.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.7880 69.1670 32.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.0800 69.7220 33.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.8700 71.1020 33.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.9960 69.3540 30.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 - 72.2630 68.4450 30.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 - 70.9870 67.8170 32.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 - 70.5220 67.2550 33.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 9 8 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 11 1 0 0 0 0 - 14 2 1 0 0 0 0 - 14 19 2 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 2 0 0 0 0 - 16 17 1 0 0 0 0 - 17 18 2 0 0 0 0 - 18 19 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 16 1 0 0 0 0 - 22 17 1 0 0 0 0 - 22 23 1 0 0 0 0 -M END -> <MODEL> -7 - -> <REMARK> - VINA RESULT: 0.0 4.758 7.761 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> <TORSDO> -F 9 - -> <SCORE> -0.0 - -> <RMSD_LB> -4.758 - -> <RMSD_UB> -7.761 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 77.3570 72.1000 37.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 - 77.0580 72.5390 35.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.1310 72.0500 35.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 - 74.7950 71.9220 35.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.0650 73.1730 35.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.7570 74.2180 35.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.1070 74.2890 37.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.0050 75.4210 35.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.0620 75.5130 33.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.0940 76.4970 33.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 75.2070 76.2300 32.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 75.6690 74.8510 32.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.1090 77.3370 32.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 77.7010 73.7220 35.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 78.6100 73.5740 34.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 79.1980 74.7050 33.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 - 78.8830 75.9700 34.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 77.9720 76.1310 35.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 - 77.3720 75.0020 35.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 - 80.0950 74.6220 32.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 - 80.0680 75.2210 31.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 - 79.4740 77.0730 33.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 - 80.3870 77.2630 33.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 4 1 0 0 0 0 - 3 2 1 0 0 0 0 - 5 4 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 7 1 0 0 0 0 - 8 6 1 0 0 0 0 - 9 8 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 11 1 0 0 0 0 - 14 19 1 0 0 0 0 - 14 2 1 0 0 0 0 - 15 14 2 0 0 0 0 - 16 17 2 0 0 0 0 - 16 15 1 0 0 0 0 - 17 18 1 0 0 0 0 - 18 19 2 0 0 0 0 - 20 16 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 17 1 0 0 0 0 -M END -> <MODEL> -8 - -> <REMARK> - VINA RESULT: 0.0 8.908 10.819 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> <TORSDO> -F 9 - -> <SCORE> -0.0 - -> <RMSD_LB> -8.908 - -> <RMSD_UB> -10.819 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 67.5200 66.7570 36.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 - 68.4350 67.4800 36.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.0680 67.4870 38.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 - 69.6620 66.2580 38.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.1010 66.3010 38.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.6570 65.6600 37.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.8900 64.7650 36.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.1410 65.8000 36.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.7730 67.0250 37.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.9260 68.1940 36.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.3120 69.3930 36.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.2760 69.7600 37.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.6270 70.4960 35.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.0260 68.5460 36.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.7600 69.9010 36.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.3220 70.8640 35.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.1470 70.4910 34.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.4330 69.1550 34.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.8750 68.1750 34.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.0930 72.2000 35.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 - 69.8050 72.8170 35.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 - 70.6870 71.4480 33.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 - 71.5330 71.8260 33.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 6 1 0 0 0 0 - 8 9 1 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 - 13 11 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 2 1 0 0 0 0 - 16 20 1 0 0 0 0 - 16 15 2 0 0 0 0 - 17 16 1 0 0 0 0 - 18 17 2 0 0 0 0 - 18 19 1 0 0 0 0 - 19 14 2 0 0 0 0 - 20 21 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 17 1 0 0 0 0 -M END -> <MODEL> -9 - -> <REMARK> - VINA RESULT: 0.0 4.989 6.808 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> <TORSDO> -F 9 - -> <SCORE> -0.0 - -> <RMSD_LB> -4.989 - -> <RMSD_UB> -6.808 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 69.6610 62.5490 34.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 - 68.6460 63.1800 34.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.4270 62.6880 35.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 - 67.3570 61.8470 36.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.9830 62.7260 37.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.8030 63.1870 38.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.2740 62.8720 38.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.2720 64.0720 39.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.9230 64.7170 39.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.0580 66.1450 38.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.7650 66.6420 37.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.3100 65.8190 36.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.8840 68.1170 37.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.5510 64.6610 34.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.8950 65.2960 33.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.8400 66.6820 33.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.4220 67.4340 34.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.0570 66.8180 35.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.1190 65.4240 35.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.2200 67.3550 32.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 - 67.6940 67.9510 32.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 - 68.3670 68.7980 34.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 - 68.5120 69.3050 35.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 9 8 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 11 1 0 0 0 0 - 14 2 1 0 0 0 0 - 14 19 2 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 2 0 0 0 0 - 16 17 1 0 0 0 0 - 17 18 2 0 0 0 0 - 18 19 1 0 0 0 0 - 20 16 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 17 1 0 0 0 0 - 22 23 1 0 0 0 0 -M END -> <MODEL> -10 - -> <REMARK> - VINA RESULT: 0.0 6.560 9.146 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> <TORSDO> -F 9 - -> <SCORE> -0.0 - -> <RMSD_LB> -6.560 - -> <RMSD_UB> -9.146 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 64.5690 74.0680 34.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 - 65.5200 73.5610 33.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.7860 74.0370 33.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 - 67.4520 74.2880 34.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.2500 73.0580 35.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.9400 72.1010 36.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.7020 72.1250 37.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.8570 70.9080 36.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.8360 70.6900 35.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.3870 69.6070 34.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.0380 69.7460 32.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.9590 71.0590 32.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.6810 68.5490 32.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.4530 72.2950 33.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.4850 72.2990 31.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.4070 71.0940 30.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.3070 69.8930 31.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.2940 69.8740 33.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.3720 71.0790 33.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.4270 71.0370 29.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 - 64.8760 70.4340 29.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 - 65.2240 68.7150 30.9460 O 0 0 0 0 0 0 0 0 0 0 0 0 - 65.5960 67.9240 31.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 8 1 0 0 0 0 - 6 7 1 0 0 0 0 - 9 8 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 11 1 0 0 0 0 - 14 19 2 0 0 0 0 - 14 2 1 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 2 0 0 0 0 - 16 17 1 0 0 0 0 - 17 18 2 0 0 0 0 - 18 19 1 0 0 0 0 - 20 16 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 17 1 0 0 0 0 -M END -> <MODEL> -11 - -> <REMARK> - VINA RESULT: 0.0 4.373 7.846 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> <TORSDO> -F 9 - -> <SCORE> -0.0 - -> <RMSD_LB> -4.373 - -> <RMSD_UB> -7.846 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 68.3790 62.2270 38.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 - 68.0470 63.3330 37.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.2110 63.6320 36.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 - 65.8940 63.0800 36.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.0130 64.1190 37.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 64.5540 64.1330 38.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 - 64.8600 63.0640 39.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 63.6610 65.2610 39.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 - 63.7370 66.5120 38.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 - 64.6410 67.5760 38.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.7940 68.0390 38.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.4420 67.5050 36.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.5520 69.1660 38.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.5420 64.6040 38.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.4840 65.3960 37.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.9290 66.5700 38.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.4410 66.9610 39.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.4940 66.1970 40.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.0360 65.0140 39.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.8510 67.3780 37.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 - 70.9890 68.2770 37.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 - 69.8920 68.1150 39.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 - 69.3270 68.8790 40.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 2 14 1 0 0 0 0 - 3 4 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 - 6 8 1 0 0 0 0 - 6 7 1 0 0 0 0 - 9 10 1 0 0 0 0 - 9 8 1 0 0 0 0 - 11 10 2 0 0 0 0 - 11 13 1 0 0 0 0 - 12 11 1 0 0 0 0 - 14 19 2 0 0 0 0 - 15 16 2 0 0 0 0 - 15 14 1 0 0 0 0 - 16 17 1 0 0 0 0 - 17 22 1 0 0 0 0 - 17 18 2 0 0 0 0 - 19 18 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 16 1 0 0 0 0 - 22 23 1 0 0 0 0 -M END -> <MODEL> -12 - -> <REMARK> - VINA RESULT: 0.0 5.905 8.469 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> <TORSDO> -F 9 - -> <SCORE> -0.0 - -> <RMSD_LB> -5.905 - -> <RMSD_UB> -8.469 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 76.9140 72.9170 30.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 - 76.1800 72.0080 30.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.8370 72.0530 29.8570 O 0 0 0 0 0 0 0 0 0 0 0 0 - 74.3280 73.0260 28.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.1670 72.3360 27.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.9780 72.4390 26.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.2130 73.3010 26.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.6790 71.6760 25.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.7100 70.5060 25.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.4120 69.1770 25.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.4680 68.3600 26.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.8860 68.6780 28.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 75.1510 67.0180 26.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.6430 70.6260 29.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.3950 69.5790 30.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.8560 68.3040 30.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 - 77.5470 68.0650 29.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 77.7820 69.0870 28.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 - 77.3240 70.3750 28.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.6490 67.2470 31.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 - 75.8000 67.0760 31.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 - 78.0010 66.8080 28.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 - 78.2200 66.2160 29.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 6 1 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 - 13 11 1 0 0 0 0 - 14 2 1 0 0 0 0 - 14 15 2 0 0 0 0 - 16 15 1 0 0 0 0 - 16 20 1 0 0 0 0 - 17 16 2 0 0 0 0 - 18 19 2 0 0 0 0 - 18 17 1 0 0 0 0 - 19 14 1 0 0 0 0 - 20 21 1 0 0 0 0 - 22 17 1 0 0 0 0 - 22 23 1 0 0 0 0 -M END -> <MODEL> -13 - -> <REMARK> - VINA RESULT: 0.0 12.324 14.703 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> <TORSDO> -F 9 - -> <SCORE> -0.0 - -> <RMSD_LB> -12.324 - -> <RMSD_UB> -14.703 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 70.2130 66.7680 44.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 - 70.3180 67.3390 43.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.5710 68.3710 42.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 - 69.5250 69.5490 43.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.5850 70.4750 42.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.7950 70.7160 43.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.2830 70.0710 44.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.7650 71.6910 42.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.4330 71.9720 41.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.2880 71.1770 40.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.8830 70.2210 39.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.4740 69.7080 39.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.8540 69.5650 38.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.3080 66.9740 42.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.9150 66.3020 40.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.8740 65.9680 39.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.2100 66.3040 40.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.6090 66.9860 41.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.6550 67.3290 42.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.5500 65.3080 38.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 - 71.8000 64.4030 38.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 - 74.1440 65.9640 39.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 - 73.9190 65.3530 38.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 5 4 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 7 1 0 0 0 0 - 8 6 1 0 0 0 0 - 9 8 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 11 1 0 0 0 0 - 14 19 1 0 0 0 0 - 14 2 1 0 0 0 0 - 15 14 2 0 0 0 0 - 16 17 2 0 0 0 0 - 16 15 1 0 0 0 0 - 17 18 1 0 0 0 0 - 18 19 2 0 0 0 0 - 20 16 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 17 1 0 0 0 0 - 23 22 1 0 0 0 0 -M END -> <MODEL> -14 - -> <REMARK> - VINA RESULT: 0.0 5.481 8.276 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> <TORSDO> -F 9 - -> <SCORE> -0.0 - -> <RMSD_LB> -5.481 - -> <RMSD_UB> -8.276 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 71.9210 71.3320 38.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 - 71.1820 70.5140 38.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.1000 70.7580 37.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 - 70.3070 71.5520 36.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.5350 70.5990 35.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.7170 70.2880 34.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.0360 70.8780 35.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.7870 69.3000 33.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.5400 68.4130 33.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.7440 67.0460 34.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.1200 66.5210 35.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.1360 67.2600 36.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.3790 65.1010 35.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.3270 69.0440 38.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.4500 68.3130 39.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.6280 66.9430 39.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.6590 66.2990 38.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.5210 67.0090 38.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.3540 68.3880 37.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.8090 66.1790 40.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 - 70.1480 65.4820 40.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 - 71.8280 64.9520 38.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 - 72.4600 64.4960 38.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 14 1 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 5 2 0 0 0 0 - 8 6 1 0 0 0 0 - 9 8 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 13 1 0 0 0 0 - 11 12 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 16 20 1 0 0 0 0 - 17 22 1 0 0 0 0 - 17 16 2 0 0 0 0 - 18 17 1 0 0 0 0 - 19 18 2 0 0 0 0 - 19 14 1 0 0 0 0 - 20 21 1 0 0 0 0 - 23 22 1 0 0 0 0 -M END -> <MODEL> -15 - -> <REMARK> - VINA RESULT: 0.0 4.529 7.709 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> <TORSDO> -F 9 - -> <SCORE> -0.0 - -> <RMSD_LB> -4.529 - -> <RMSD_UB> -7.709 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 66.8220 70.5230 39.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 - 67.2870 71.4470 39.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.9930 72.5020 39.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 - 69.1780 72.2100 40.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.3230 72.2570 39.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.9710 71.2060 38.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.6350 69.7680 39.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.1240 71.4160 37.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.1420 72.8240 37.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.5510 72.8710 35.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.4350 73.5200 35.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.5130 74.2720 36.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.0110 73.5340 34.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.1350 71.6010 37.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.2620 72.5570 37.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.1400 72.6590 35.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.8820 71.8300 34.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.7630 70.8940 35.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.8970 70.7800 36.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.3000 73.5680 35.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 - 64.3960 73.6640 35.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 - 66.7470 71.9370 33.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 - 66.4650 71.1840 33.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 2 1 2 0 0 0 0 - 3 4 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 5 2 0 0 0 0 - 8 6 1 0 0 0 0 - 9 8 1 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 - 13 11 1 0 0 0 0 - 14 2 1 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 2 0 0 0 0 - 17 18 2 0 0 0 0 - 17 16 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 14 2 0 0 0 0 - 20 21 1 0 0 0 0 - 20 16 1 0 0 0 0 - 22 17 1 0 0 0 0 - 23 22 1 0 0 0 0 -M END -> <MODEL> -16 - -> <REMARK> - VINA RESULT: 0.0 2.548 5.281 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> <TORSDO> -F 9 - -> <SCORE> -0.0 - -> <RMSD_LB> -2.548 - -> <RMSD_UB> -5.281 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 76.2250 71.7590 42.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 - 75.4720 71.7960 43.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.3530 72.5470 43.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 - 73.3400 72.3890 42.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.3650 71.3770 43.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.2640 70.0810 42.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.1430 69.4300 41.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.2150 69.1740 43.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.6620 69.7250 44.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.2930 69.0870 46.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.0640 69.6840 47.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.5080 71.1190 47.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.5640 68.9220 48.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 - 75.6680 71.0150 44.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.1050 71.6340 46.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.2880 70.8650 47.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.0330 69.4960 47.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 - 75.5830 68.8750 46.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 75.3930 69.6370 44.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.7170 71.4120 48.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 - 76.2800 71.2330 49.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 - 76.2250 68.7500 48.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 - 76.1110 69.1480 49.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 2 14 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 3 1 0 0 0 0 - 6 5 2 0 0 0 0 - 6 8 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 13 1 0 0 0 0 - 12 11 1 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 2 0 0 0 0 - 16 20 1 0 0 0 0 - 17 16 1 0 0 0 0 - 17 22 1 0 0 0 0 - 18 17 2 0 0 0 0 - 19 14 2 0 0 0 0 - 19 18 1 0 0 0 0 - 20 21 1 0 0 0 0 - 22 23 1 0 0 0 0 -M END -> <MODEL> -17 - -> <REMARK> - VINA RESULT: 0.0 7.043 9.534 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> <TORSDO> -F 9 - -> <SCORE> -0.0 - -> <RMSD_LB> -7.043 - -> <RMSD_UB> -9.534 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 68.4670 67.0210 33.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 - 68.5760 68.1670 33.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.5810 69.0040 32.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 - 66.5500 69.2610 33.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.9300 70.5220 34.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.4550 70.6220 35.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.7440 69.4400 36.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.7860 71.9800 36.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.9000 73.0860 35.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.3280 73.3970 34.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.9220 73.2150 33.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.2660 72.5800 32.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.3470 73.6480 33.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.8730 68.8700 32.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.4110 69.0960 31.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.6320 69.7460 31.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.3100 70.1770 32.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.7790 69.9780 33.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.5510 69.3250 34.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.2080 69.9870 30.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 - 72.7700 70.7390 30.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 - 73.5140 70.8090 32.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 - 73.7790 71.1540 31.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 8 1 0 0 0 0 - 6 7 1 0 0 0 0 - 9 8 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 11 1 0 0 0 0 - 14 2 1 0 0 0 0 - 14 19 2 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 2 0 0 0 0 - 16 17 1 0 0 0 0 - 17 18 2 0 0 0 0 - 18 19 1 0 0 0 0 - 20 16 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 17 1 0 0 0 0 - 23 22 1 0 0 0 0 -M END -> <MODEL> -18 - -> <REMARK> - VINA RESULT: 0.0 5.414 7.921 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> <TORSDO> -F 9 - -> <SCORE> -0.0 - -> <RMSD_LB> -5.414 - -> <RMSD_UB> -7.921 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 72.4550 68.4360 43.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 - 72.1360 67.7640 42.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.9140 66.9010 41.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 - 73.5290 65.8430 42.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.6240 64.6510 42.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.7760 64.1820 43.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.6070 64.8030 44.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.9200 62.9520 43.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.7870 62.6290 41.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.4870 63.1120 41.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.3180 64.0570 40.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.4270 64.8750 39.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.9500 64.3800 39.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.7900 67.7920 41.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.5780 68.4320 40.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.3020 68.4460 40.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.2460 67.8250 40.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.4470 67.1720 41.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.7260 67.1490 42.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.0340 69.0590 38.9080 O 0 0 0 0 0 0 0 0 0 0 0 0 - 69.6860 69.1230 38.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 - 66.9940 67.8520 40.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 - 66.5970 68.6840 39.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 5 4 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 7 1 0 0 0 0 - 8 6 1 0 0 0 0 - 9 8 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 11 1 0 0 0 0 - 14 2 1 0 0 0 0 - 14 19 2 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 2 0 0 0 0 - 16 17 1 0 0 0 0 - 17 18 2 0 0 0 0 - 18 19 1 0 0 0 0 - 20 16 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 17 1 0 0 0 0 - 23 22 1 0 0 0 0 -M END -> <MODEL> -19 - -> <REMARK> - VINA RESULT: 0.0 5.737 8.627 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> <TORSDO> -F 9 - -> <SCORE> -0.0 - -> <RMSD_LB> -5.737 - -> <RMSD_UB> -8.627 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 66.6420 67.4990 40.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 - 66.8380 68.6440 40.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.8530 69.1000 41.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 - 69.1820 68.8470 40.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.6150 70.0630 40.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.6800 70.1970 38.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.3200 69.1030 37.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.1450 71.5000 38.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.0730 72.6890 39.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.8480 73.5420 38.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.8250 73.7350 39.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.6850 73.0530 41.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.7000 74.6830 39.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.9480 69.7870 40.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.0990 70.3450 41.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 64.2740 71.4040 40.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 64.2960 71.9130 39.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.1460 71.3820 38.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.9820 70.3160 38.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 63.4210 71.9850 41.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 - 62.7920 72.6460 41.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 - 63.4750 72.9500 39.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 - 62.7330 72.7990 38.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 6 1 0 0 0 0 - 8 9 1 0 0 0 0 - 10 9 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 12 1 0 0 0 0 - 13 11 1 0 0 0 0 - 14 2 1 0 0 0 0 - 14 15 2 0 0 0 0 - 16 15 1 0 0 0 0 - 16 20 1 0 0 0 0 - 17 16 2 0 0 0 0 - 18 19 2 0 0 0 0 - 18 17 1 0 0 0 0 - 19 14 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 17 1 0 0 0 0 - 23 22 1 0 0 0 0 -M END -> <MODEL> -20 - -> <REMARK> - VINA RESULT: 0.0 2.715 4.755 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> <TORSDO> -F 9 - -> <SCORE> -0.0 - -> <RMSD_LB> -2.715 - -> <RMSD_UB> -4.755 - -$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/box.txt Wed Oct 02 12:49:30 2019 -0400 @@ -0,0 +1,7 @@ + +size_x = 18.768 +size_y = 10.205999999999996 +size_z = 15.521999999999991 +center_x = 36.454 +center_y = -43.608000000000004 +center_z = 75.176
--- a/test-data/config_complexo_dm.txt Wed Jun 19 06:43:41 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,11 +0,0 @@ -size_x = 20.00 -size_y = 18.40 -size_z = 23.60 -center_x = 70.92 -center_y = 70.57 -center_z = 36.86 -num_modes = 9999 -energy_range = 9999 -exhaustiveness = 10 -cpu = 4 -seed = 1 \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/input_ligand.pdbqt Wed Oct 02 12:49:30 2019 -0400 @@ -0,0 +1,39 @@ +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 32.005 -44.916 74.336 0.00 0.00 +0.121 A +ATOM 2 C UNL 1 32.549 -44.128 75.349 0.00 0.00 +0.046 A +ATOM 3 C UNL 1 33.923 -44.093 75.533 0.00 0.00 +0.012 A +ATOM 4 C UNL 1 34.786 -44.839 74.720 0.00 0.00 -0.018 A +ATOM 5 C UNL 1 34.208 -45.623 73.711 0.00 0.00 +0.012 A +ATOM 6 C UNL 1 32.837 -45.668 73.510 0.00 0.00 +0.046 A +ENDROOT +BRANCH 4 7 +ATOM 7 C UNL 1 36.265 -44.807 74.914 0.00 0.00 -0.018 A +ATOM 8 C UNL 1 36.840 -44.968 76.179 0.00 0.00 +0.008 A +ATOM 9 C UNL 1 38.220 -44.942 76.345 0.00 0.00 +0.001 A +ATOM 10 C UNL 1 39.053 -44.765 75.258 0.00 0.00 +0.000 A +ATOM 11 C UNL 1 38.505 -44.603 73.996 0.00 0.00 +0.001 A +ATOM 12 C UNL 1 37.126 -44.628 73.827 0.00 0.00 +0.008 A +ENDBRANCH 4 7 +BRANCH 1 13 +ATOM 13 O UNL 1 30.638 -44.943 74.167 0.00 0.00 -0.483 OA +BRANCH 13 15 +ATOM 14 C UNL 1 29.070 -43.224 73.766 0.00 0.00 +0.058 C +ATOM 15 C UNL 1 30.063 -44.175 73.116 0.00 0.00 +0.216 C +BRANCH 15 16 +ATOM 16 C UNL 1 29.431 -45.148 72.125 0.00 0.00 +0.082 C +ATOM 17 O UNL 1 28.191 -45.276 72.149 0.00 0.00 -0.546 OA +ATOM 18 O UNL 1 30.205 -45.764 71.367 0.00 0.00 -0.546 OA +ENDBRANCH 15 16 +ENDBRANCH 13 15 +ENDBRANCH 1 13 +TORSDOF 4
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/input_ligands.sdf Wed Oct 02 12:49:30 2019 -0400 @@ -0,0 +1,190 @@ + + OpenBabel06051719483D + + 18 19 0 0 0 0 2 V2000 + 29.0700 -43.2240 73.7660 C 0 0 0 0 0 + 36.2650 -44.8070 74.9140 C 0 0 0 0 0 + 37.1260 -44.6280 73.8270 C 0 0 0 0 0 + 38.5050 -44.6030 73.9960 C 0 0 0 0 0 + 39.0530 -44.7650 75.2580 C 0 0 0 0 0 + 38.2200 -44.9420 76.3450 C 0 0 0 0 0 + 36.8400 -44.9680 76.1790 C 0 0 0 0 0 + 30.0630 -44.1750 73.1160 C 0 0 0 0 0 + 29.4310 -45.1480 72.1250 C 0 0 0 0 0 + 32.0050 -44.9160 74.3360 C 0 0 0 0 0 + 32.8370 -45.6680 73.5100 C 0 0 0 0 0 + 34.2080 -45.6230 73.7110 C 0 0 0 0 0 + 34.7860 -44.8390 74.7200 C 0 0 0 0 0 + 33.9230 -44.0930 75.5330 C 0 0 0 0 0 + 32.5490 -44.1280 75.3490 C 0 0 0 0 0 + 30.2050 -45.7640 71.3670 O 0 0 0 0 0 + 28.1910 -45.2760 72.1490 O 0 0 0 0 0 + 30.6380 -44.9430 74.1670 O 0 0 0 0 0 + 1 8 1 0 0 0 + 2 3 2 0 0 0 + 2 7 1 0 0 0 + 2 13 1 0 0 0 + 3 4 1 0 0 0 + 4 5 2 0 0 0 + 5 6 1 0 0 0 + 6 7 2 0 0 0 + 8 9 1 0 0 0 + 8 18 1 0 0 0 + 9 16 2 0 0 0 + 9 17 1 0 0 0 + 10 11 2 0 0 0 + 10 15 1 0 0 0 + 10 18 1 0 0 0 + 11 12 1 0 0 0 + 12 13 2 0 0 0 + 13 14 1 0 0 0 + 14 15 2 0 0 0 +M CHG 1 17 -1 +M END +$$$$ + + OpenBabel06051719493D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 43.8380 -40.5050 75.5450 C 0 0 0 0 0 + 37.8220 -44.0850 71.6600 C 0 0 0 0 0 + 37.5780 -43.4290 69.4150 C 0 0 0 0 0 + 40.3050 -44.0100 74.8240 C 0 0 0 0 0 + 42.7750 -41.1180 74.6630 C 0 0 0 0 0 + 42.0430 -42.2190 75.0860 C 0 0 0 0 0 + 41.0610 -42.8130 74.2970 C 0 0 0 0 0 + 40.8220 -42.2590 73.0290 C 0 0 0 0 0 + 41.5460 -41.1500 72.5640 C 0 0 0 0 0 + 42.5160 -40.6050 73.4010 C 0 0 0 0 0 + 41.3160 -40.5470 71.2050 C 0 0 0 0 0 + 38.5590 -43.1100 72.5360 C 0 0 0 0 0 + 39.8270 -42.8380 72.1770 N 0 0 0 0 0 + 37.9900 -42.6530 73.5190 O 0 0 0 0 0 + 38.3500 -44.1660 70.3600 O 0 0 0 0 0 + 1 5 1 0 0 0 + 2 12 1 0 0 0 + 2 15 1 0 0 0 + 3 15 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 7 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 13 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 12 13 1 0 0 0 + 12 14 2 0 0 0 +M END +$$$$ + + OpenBabel06051719503D + + 15 15 0 0 0 0 2 V2000 + 30.4200 -44.6760 75.3810 C 0 0 0 0 0 + 34.1940 -44.4600 79.0210 C 0 0 0 0 0 + 32.8220 -44.8070 75.5180 C 0 0 0 0 0 + 32.9030 -44.5470 76.8690 C 0 0 0 0 0 + 34.1120 -44.7350 77.5380 C 0 0 0 0 0 + 35.2440 -45.1700 76.8480 C 0 0 0 0 0 + 35.1680 -45.4350 75.4980 C 0 0 0 0 0 + 33.9580 -45.2430 74.8220 C 0 0 0 0 0 + 33.3100 -46.7470 73.1260 C 0 0 0 0 0 + 37.3690 -46.4220 75.2800 C 0 0 0 0 0 + 31.6970 -44.6680 74.7450 O 0 0 0 0 0 + 33.8850 -45.4900 73.4700 O 0 0 0 0 0 + 36.2050 -45.8370 74.6970 O 0 0 0 0 0 + 35.2420 -43.9560 79.4700 O 0 0 0 0 0 + 33.2140 -44.7540 79.7160 O 0 0 0 0 0 + 1 11 1 0 0 0 + 2 5 1 0 0 0 + 2 14 2 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 3 8 1 0 0 0 + 3 11 1 0 0 0 + 4 5 1 0 0 0 + 5 6 2 0 0 0 + 6 7 1 0 0 0 + 7 8 2 0 0 0 + 7 13 1 0 0 0 + 8 12 1 0 0 0 + 9 12 1 0 0 0 + 10 13 1 0 0 0 +M CHG 1 15 -1 +M END +$$$$ + + OpenBabel06051719513D + + 14 14 0 0 0 0 2 V2000 + 38.2930 -46.7110 80.9370 C 0 0 0 0 0 + 36.9850 -45.5210 75.2940 C 0 0 0 0 0 + 38.8660 -45.6010 80.0750 C 0 0 0 0 0 + 37.8540 -45.1340 79.0500 C 0 0 0 0 0 + 38.3500 -44.0300 76.8380 C 0 0 0 0 0 + 37.0480 -44.5100 76.2540 C 0 0 0 0 0 + 35.8360 -43.9670 76.6710 C 0 0 0 0 0 + 34.6180 -44.3960 76.1610 C 0 0 0 0 0 + 34.6010 -45.3970 75.2120 C 0 0 0 0 0 + 35.7770 -45.9630 74.7700 C 0 0 0 0 0 + 38.2970 -43.9040 78.3260 N 0 0 0 0 0 + 39.3030 -44.5290 80.9000 O 0 0 0 0 0 + 38.4490 -46.2630 74.7020 Cl 0 0 0 0 0 + 35.8410 -42.7060 77.8780 Cl 0 0 0 0 0 + 1 3 1 0 0 0 + 2 6 2 0 0 0 + 2 10 1 0 0 0 + 2 13 1 0 0 0 + 3 4 1 0 0 0 + 3 12 1 0 0 0 + 4 11 1 0 0 0 + 5 6 1 0 0 0 + 5 11 1 0 0 0 + 6 7 1 0 0 0 + 7 8 2 0 0 0 + 7 14 1 0 0 0 + 8 9 1 0 0 0 + 9 10 2 0 0 0 +M CHG 1 11 1 +M END +$$$$ + + OpenBabel06051719513D + + 15 17 0 0 0 0 0 0 0 0999 V2000 + 29.2630 -45.1730 73.8460 C 0 0 0 0 0 + 37.5430 -46.6210 74.5090 C 0 0 0 0 0 + 38.7930 -46.0820 74.2450 C 0 0 0 0 0 + 30.3800 -44.8860 74.6890 C 0 0 0 0 0 + 31.5430 -45.3560 74.1430 C 0 0 0 0 0 + 29.5870 -45.8960 72.7630 C 0 0 0 0 0 + 32.8720 -45.3610 74.7260 C 0 0 0 0 0 + 33.2370 -45.1090 76.0240 C 0 0 0 0 0 + 34.5780 -45.4470 76.2870 C 0 0 0 0 0 + 35.3120 -45.5650 75.1170 C 0 0 0 0 0 + 36.7240 -45.5570 74.8040 C 0 0 0 0 0 + 38.7610 -44.7530 74.3540 N 0 0 0 0 0 + 37.4840 -44.4410 74.6930 N 0 0 0 0 0 + 31.2660 -45.9980 72.5700 S 0 0 0 0 0 + 34.2600 -45.7390 73.7630 S 0 0 0 0 0 + 1 4 1 0 0 0 + 1 6 2 0 0 0 + 2 3 1 0 0 0 + 2 11 2 0 0 0 + 3 12 2 0 0 0 + 4 5 2 0 0 0 + 5 7 1 0 0 0 + 5 14 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 15 1 0 0 0 + 8 9 1 0 0 0 + 9 10 2 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 13 1 0 0 0 + 12 13 1 0 0 0 +M END +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand1_docked.sdf Wed Oct 02 12:49:30 2019 -0400 @@ -0,0 +1,639 @@ += + OpenBabel09021916083D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.9000 -44.6750 75.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6880 -44.2080 75.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5200 -44.3960 75.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5270 -45.0480 73.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7620 -45.5050 73.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9390 -45.3290 74.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2740 -45.2520 73.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2120 -46.1670 72.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.0360 -46.3510 71.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8990 -45.6380 71.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9370 -44.7260 72.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1110 -44.5390 73.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0530 -44.4790 76.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.3930 -44.6860 76.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.2720 -44.2530 75.4010 C 0 0 2 0 0 0 0 0 0 0 0 0 + 37.3200 -42.7760 75.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7140 -42.4870 73.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.9750 -41.9560 75.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 13 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 12 1 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 15 13 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> <MODEL> +1 + +> <REMARK> + VINA RESULT: -6.3 0.000 0.000 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-6.3 + +> <RMSD_LB> +0.000 + +> <RMSD_UB> +0.000 + +$$$$ += + OpenBabel09021916083D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.9890 -44.7290 75.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7740 -44.3230 75.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5980 -44.5060 75.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6020 -45.0920 73.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8400 -45.4880 73.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0250 -45.3160 74.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3410 -45.2900 73.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1700 -44.5940 73.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0040 -44.7840 72.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9810 -45.6590 71.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1290 -46.3590 71.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2960 -46.1720 72.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.1480 -44.5380 76.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.4940 -44.7080 76.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3560 -44.2790 75.3520 C 0 0 2 0 0 0 0 0 0 0 0 0 + 37.3740 -42.7950 74.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0060 -41.9850 75.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7410 -42.4950 73.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 13 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 4 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 15 13 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +2 + +> <REMARK> + VINA RESULT: -6.3 0.098 1.351 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-6.3 + +> <RMSD_LB> +0.098 + +> <RMSD_UB> +1.351 + +$$$$ += + OpenBabel09021916083D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 31.4230 -45.1380 73.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7570 -44.3390 74.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0620 -44.3190 75.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0630 -45.0910 74.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6960 -45.8850 73.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3970 -45.9160 73.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.4700 -45.0750 75.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.9310 -44.0690 75.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.2420 -44.0690 76.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.1150 -45.0730 76.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.6800 -46.0790 75.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3700 -46.0810 74.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1210 -45.1500 73.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.3430 -43.3440 71.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.8600 -44.7730 71.8390 C 0 0 2 0 0 0 0 0 0 0 0 0 + 28.8640 -45.7760 71.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.2180 -45.4370 70.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.7530 -46.8660 71.8580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 1 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> <MODEL> +3 + +> <REMARK> + VINA RESULT: -5.7 3.624 7.224 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.7 + +> <RMSD_LB> +3.624 + +> <RMSD_UB> +7.224 + +$$$$ += + OpenBabel09021916083D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 31.4630 -45.3720 73.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4550 -46.2290 73.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7430 -46.1410 73.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0760 -45.2020 74.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0570 -44.3520 75.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7630 -44.4280 74.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.4600 -45.1010 75.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4440 -46.0410 74.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7320 -45.9320 75.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0680 -44.8840 76.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.1090 -43.9410 76.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8200 -44.0480 75.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1890 -45.4690 73.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.3890 -44.4000 71.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.8690 -44.7380 71.8720 C 0 0 2 0 0 0 0 0 0 0 0 0 + 30.2370 -45.6090 70.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.7290 -46.7460 70.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.0380 -45.1270 69.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +4 + +> <REMARK> + VINA RESULT: -5.7 3.358 7.047 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.7 + +> <RMSD_LB> +3.358 + +> <RMSD_UB> +7.047 + +$$$$ += + OpenBabel09021916083D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 35.8300 -45.0340 75.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7490 -44.4320 76.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.4970 -44.4470 75.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2910 -45.0560 74.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3980 -45.6510 73.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6560 -45.6490 74.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9470 -45.0740 73.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9600 -44.1410 74.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.7140 -44.1650 73.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.4290 -45.1090 72.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3910 -46.0430 72.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6370 -46.0220 72.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0680 -45.0090 76.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3190 -42.7990 75.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0480 -44.0980 75.7260 C 0 0 2 0 0 0 0 0 0 0 0 0 + 38.7110 -44.7390 74.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7490 -44.0760 73.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 + 39.1570 -45.8930 74.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 1 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 4 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 15 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> <MODEL> +5 + +> <REMARK> + VINA RESULT: -5.6 1.306 2.024 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.6 + +> <RMSD_LB> +1.306 + +> <RMSD_UB> +2.024 + +$$$$ += + OpenBabel09021916083D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 35.3500 -44.6860 75.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6310 -45.1070 74.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2600 -44.9060 74.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5720 -44.2870 75.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3230 -43.8760 76.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6950 -44.0660 76.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.0970 -44.0690 75.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4150 -43.9690 74.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0400 -43.7730 74.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.3160 -43.6810 75.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9710 -43.7770 76.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3460 -43.9730 76.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.7110 -44.8950 75.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.5990 -45.5620 74.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.4950 -44.5230 74.5590 C 0 0 2 0 0 0 0 0 0 0 0 0 + 38.0030 -43.1040 74.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.1970 -42.1660 74.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 39.2020 -42.9800 75.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 6 2 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 4 1 0 0 0 0 + 7 12 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> <MODEL> +6 + +> <REMARK> + VINA RESULT: -5.6 1.752 2.598 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.6 + +> <RMSD_LB> +1.752 + +> <RMSD_UB> +2.598 + +$$$$ += + OpenBabel09021916083D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 32.1440 -44.8920 74.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7730 -44.3650 75.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1560 -44.3910 75.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9450 -44.9420 74.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2830 -45.4660 73.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9010 -45.4450 73.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4330 -44.9750 74.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.1490 -46.1670 74.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.5370 -46.1830 74.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.2380 -45.0160 75.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.5490 -43.8230 75.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.1620 -43.8040 75.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.7690 -44.8610 74.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8760 -43.5400 75.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1310 -43.6400 74.1560 C 0 0 2 0 0 0 0 0 0 0 0 0 + 29.8570 -43.6840 72.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6580 -43.0940 71.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8370 -44.2960 72.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 1 1 0 0 0 0 + 7 12 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 13 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 16 1 0 0 0 0 +M END +> <MODEL> +7 + +> <REMARK> + VINA RESULT: -5.4 3.080 6.787 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.4 + +> <RMSD_LB> +3.080 + +> <RMSD_UB> +6.787 + +$$$$ += + OpenBabel09021916083D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.0370 -44.1480 76.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8450 -43.4300 76.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7400 -42.3700 77.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8120 -42.0010 78.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9960 -42.7430 78.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1210 -43.8040 77.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7050 -40.8620 79.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4630 -40.3800 79.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3780 -39.3220 80.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5230 -38.7310 81.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7630 -39.1920 80.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8520 -40.2490 79.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1250 -45.2010 75.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6370 -45.8600 73.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4770 -44.9310 74.4800 C 0 0 2 0 0 0 0 0 0 0 0 0 + 35.9810 -45.1500 74.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4560 -46.2100 74.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6360 -44.2400 73.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 6 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +8 + +> <REMARK> + VINA RESULT: -5.1 4.107 6.896 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.1 + +> <RMSD_LB> +4.107 + +> <RMSD_UB> +6.896 + +$$$$ += + OpenBabel09021916083D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 35.8450 -42.2310 77.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0840 -42.9180 78.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5460 -42.2360 79.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7510 -40.8600 79.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.5220 -40.1980 78.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0650 -40.8630 77.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1760 -40.1210 80.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8090 -40.1720 80.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2870 -39.4820 81.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1130 -38.7390 82.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4700 -38.6740 82.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9940 -39.3620 81.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3760 -42.9230 76.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.2250 -44.3750 76.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.7070 -44.2960 76.1830 C 0 0 2 0 0 0 0 0 0 0 0 0 + 36.0740 -45.0710 75.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5290 -46.2040 74.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1520 -44.5080 74.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 15 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +9 + +> <REMARK> + VINA RESULT: -5.1 4.937 7.596 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.1 + +> <RMSD_LB> +4.937 + +> <RMSD_UB> +7.596 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand2_docked.sdf Wed Oct 02 12:49:30 2019 -0400 @@ -0,0 +1,612 @@ += + OpenBabel09021916093D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 30.7270 -43.7450 76.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2320 -43.8770 76.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9030 -44.5770 75.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2880 -44.7130 75.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9550 -45.4820 74.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0120 -44.1090 76.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3700 -43.3850 77.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1200 -42.7180 78.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9820 -43.2890 77.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4390 -44.2310 76.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 + 36.8300 -44.9440 76.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 37.2890 -43.4500 75.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0090 -42.3660 75.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.6760 -43.9990 75.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7980 -44.7930 74.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.6010 -46.1780 74.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 9 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 12 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 +M END +> <MODEL> +1 + +> <REMARK> + VINA RESULT: -4.9 0.000 0.000 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_5 + 2 A between atoms: C_2 and C_12 + 3 A between atoms: C_2 and O_15 + 4 A between atoms: C_3 and O_15 + 5 A between atoms: C_4 and C_7 + 6 A between atoms: C_8 and N_13 + 7 A between atoms: C_9 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 3 + +> <SCORE> +-4.9 + +> <RMSD_LB> +0.000 + +> <RMSD_UB> +0.000 + +$$$$ += + OpenBabel09021916093D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 30.7330 -43.6060 76.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2340 -43.7750 76.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0410 -43.2270 77.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4260 -43.3690 77.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2450 -42.7520 78.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0040 -44.0990 76.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2200 -44.6770 75.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8090 -45.4740 74.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8400 -44.4960 75.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4270 -44.2630 76.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 36.8070 -45.0000 76.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 37.2860 -43.4900 75.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0290 -42.3860 75.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.6520 -44.0730 75.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7120 -44.8940 74.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.5590 -46.2750 74.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 4 2 0 0 0 0 + 7 9 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 2 1 0 0 0 0 + 10 6 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 12 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 +M END +> <MODEL> +2 + +> <REMARK> + VINA RESULT: -4.9 0.118 2.246 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_5 + 2 A between atoms: C_2 and C_12 + 3 A between atoms: C_2 and O_15 + 4 A between atoms: C_3 and O_15 + 5 A between atoms: C_4 and C_7 + 6 A between atoms: C_8 and N_13 + 7 A between atoms: C_9 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 3 + +> <SCORE> +-4.9 + +> <RMSD_LB> +0.118 + +> <RMSD_UB> +2.246 + +$$$$ += + OpenBabel09021916093D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 38.0110 -46.2540 74.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6410 -45.6700 75.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3810 -44.9390 76.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1300 -44.3850 76.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9150 -43.6000 77.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1140 -44.5800 75.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3400 -45.3070 74.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2700 -45.5280 73.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6120 -45.8370 74.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8230 -44.0090 75.7650 N 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7200 -43.0420 75.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7400 -44.6890 76.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7580 -45.8050 76.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4150 -44.0110 75.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3610 -43.2680 74.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.8410 -44.0280 73.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 4 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 7 2 0 0 0 0 + 9 2 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 +M END +> <MODEL> +3 + +> <REMARK> + VINA RESULT: -4.9 2.960 5.795 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_5 + 2 A between atoms: C_2 and C_12 + 3 A between atoms: C_2 and O_15 + 4 A between atoms: C_3 and O_15 + 5 A between atoms: C_4 and C_7 + 6 A between atoms: C_8 and N_13 + 7 A between atoms: C_9 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 3 + +> <SCORE> +-4.9 + +> <RMSD_LB> +2.960 + +> <RMSD_UB> +5.795 + +$$$$ += + OpenBabel09021916093D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 37.9950 -46.2420 74.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6310 -45.6410 75.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6040 -45.8070 74.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3360 -45.2680 74.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2650 -45.4860 73.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1090 -44.5430 75.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1210 -44.3610 76.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9070 -43.5920 77.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3670 -44.9230 76.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8080 -43.9900 75.7470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6920 -43.0240 75.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7290 -44.6830 76.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7570 -45.7970 76.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3970 -44.0250 75.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3400 -43.3070 74.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.7270 -44.0560 73.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 9 2 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 +M END +> <MODEL> +4 + +> <REMARK> + VINA RESULT: -4.8 2.958 5.379 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_5 + 2 A between atoms: C_2 and C_12 + 3 A between atoms: C_2 and O_15 + 4 A between atoms: C_3 and O_15 + 5 A between atoms: C_4 and C_7 + 6 A between atoms: C_8 and N_13 + 7 A between atoms: C_9 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 3 + +> <SCORE> +-4.8 + +> <RMSD_LB> +2.958 + +> <RMSD_UB> +5.379 + +$$$$ += + OpenBabel09021916093D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 38.0500 -44.6890 74.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6310 -44.7300 74.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6330 -45.3790 74.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3180 -45.4370 74.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2830 -46.1590 73.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0140 -44.8170 75.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9980 -44.1580 76.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7050 -43.4880 77.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2940 -44.1340 75.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6670 -44.8760 76.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4200 -45.6500 76.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7140 -43.9580 75.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7570 -43.1100 75.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.5300 -43.9780 76.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1410 -42.6970 77.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9190 -42.2320 78.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 9 2 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <MODEL> +5 + +> <REMARK> + VINA RESULT: -4.5 2.763 5.379 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_5 + 2 A between atoms: C_2 and C_12 + 3 A between atoms: C_2 and O_15 + 4 A between atoms: C_3 and O_15 + 5 A between atoms: C_4 and C_7 + 6 A between atoms: C_8 and N_13 + 7 A between atoms: C_9 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 3 + +> <SCORE> +-4.5 + +> <RMSD_LB> +2.763 + +> <RMSD_UB> +5.379 + +$$$$ += + OpenBabel09021916093D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 33.2740 -46.1140 73.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2350 -45.2530 74.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0270 -44.8930 75.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9590 -44.1040 76.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6150 -43.7500 76.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1640 -43.6750 76.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4080 -44.0260 76.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.7220 -43.5880 76.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4060 -44.8150 75.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1120 -42.8710 78.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0600 -43.3400 78.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1290 -41.5260 78.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9030 -40.7970 77.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.4950 -40.8990 79.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3180 -39.7680 79.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.5320 -39.8880 80.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 9 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 2 0 0 0 0 + 6 10 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 7 2 0 0 0 0 + 10 12 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <MODEL> +6 + +> <REMARK> + VINA RESULT: -4.4 3.106 4.850 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_5 + 2 A between atoms: C_2 and C_12 + 3 A between atoms: C_2 and O_15 + 4 A between atoms: C_3 and O_15 + 5 A between atoms: C_4 and C_7 + 6 A between atoms: C_8 and N_13 + 7 A between atoms: C_9 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 3 + +> <SCORE> +-4.4 + +> <RMSD_LB> +3.106 + +> <RMSD_UB> +4.850 + +$$$$ += + OpenBabel09021916093D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 37.4790 -45.2240 74.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.1180 -45.0510 74.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.9750 -44.3800 76.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7340 -44.2020 76.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6480 -43.4610 77.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6030 -44.7210 75.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7050 -45.3990 74.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5070 -45.9630 74.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9750 -45.5460 74.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3180 -44.5390 76.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9880 -45.2570 77.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 31.5250 -43.4650 76.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6380 -42.6370 75.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4470 -43.2750 77.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4060 -41.9700 77.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3500 -41.7760 79.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 4 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 7 2 0 0 0 0 + 9 2 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <MODEL> +7 + +> <REMARK> + VINA RESULT: -4.4 2.847 5.816 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_5 + 2 A between atoms: C_2 and C_12 + 3 A between atoms: C_2 and O_15 + 4 A between atoms: C_3 and O_15 + 5 A between atoms: C_4 and C_7 + 6 A between atoms: C_8 and N_13 + 7 A between atoms: C_9 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 3 + +> <SCORE> +-4.4 + +> <RMSD_LB> +2.847 + +> <RMSD_UB> +5.816 + +$$$$ += + OpenBabel09021916093D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 29.2690 -46.5680 70.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.9950 -45.8610 71.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2800 -46.2360 72.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9750 -45.6010 73.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3680 -46.0550 73.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3390 -44.5460 73.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.0420 -44.1320 73.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.3330 -42.9960 74.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.4010 -44.8100 72.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0440 -43.8770 74.8450 N 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6940 -43.1840 74.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 31.8900 -44.1170 76.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3600 -45.1120 76.6390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3840 -43.0420 77.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0560 -41.7460 76.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0630 -40.8000 77.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 9 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 2 0 0 0 0 + 6 10 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 7 2 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <MODEL> +8 + +> <REMARK> + VINA RESULT: -4.3 3.964 5.892 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_5 + 2 A between atoms: C_2 and C_12 + 3 A between atoms: C_2 and O_15 + 4 A between atoms: C_3 and O_15 + 5 A between atoms: C_4 and C_7 + 6 A between atoms: C_8 and N_13 + 7 A between atoms: C_9 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 3 + +> <SCORE> +-4.3 + +> <RMSD_LB> +3.964 + +> <RMSD_UB> +5.892 + +$$$$ += + OpenBabel09021916093D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 36.2810 -45.5880 74.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7970 -45.3090 74.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0060 -45.8780 73.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6360 -45.6430 73.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.8340 -46.2940 72.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0540 -44.8050 74.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8200 -44.2170 75.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2240 -43.3170 76.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1850 -44.4900 75.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6450 -44.5600 74.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 30.0630 -45.1230 75.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.0510 -43.6230 73.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.5710 -43.0480 72.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.6490 -43.2470 74.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.7000 -44.2290 73.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.2950 -44.1460 72.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 9 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 10 6 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 +M END +> <MODEL> +9 + +> <REMARK> + VINA RESULT: -4.3 3.971 6.363 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_5 + 2 A between atoms: C_2 and C_12 + 3 A between atoms: C_2 and O_15 + 4 A between atoms: C_3 and O_15 + 5 A between atoms: C_4 and C_7 + 6 A between atoms: C_8 and N_13 + 7 A between atoms: C_9 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 3 + +> <SCORE> +-4.3 + +> <RMSD_LB> +3.971 + +> <RMSD_UB> +6.363 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand3_docked.sdf Wed Oct 02 12:49:30 2019 -0400 @@ -0,0 +1,594 @@ += + OpenBabel09021916093D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 35.5160 -44.1770 76.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5400 -44.3480 75.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8770 -44.9300 74.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.1800 -45.3120 74.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.1490 -45.1400 75.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.8160 -44.5650 76.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.5720 -45.5740 74.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.4810 -44.8440 75.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7610 -46.6440 74.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.3170 -42.2230 77.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0570 -43.6050 77.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2440 -43.9490 75.8370 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4200 -44.9350 76.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8380 -45.0140 73.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1260 -46.2430 73.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 1 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 7 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 3 1 0 0 0 0 + 15 14 1 0 0 0 0 +M END +> <MODEL> +1 + +> <REMARK> + VINA RESULT: -4.7 0.000 0.000 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and O_11 + 2 A between atoms: C_2 and C_5 + 3 A between atoms: C_3 and O_11 + 4 A between atoms: C_7 and O_13 + 5 A between atoms: C_8 and O_12 + 6 A between atoms: C_9 and O_12 + 7 A between atoms: C_10 and O_13 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-4.7 + +> <RMSD_LB> +0.000 + +> <RMSD_UB> +0.000 + +$$$$ += + OpenBabel09021916093D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 34.4290 -45.2520 74.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1990 -44.7310 75.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2630 -44.2340 76.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5440 -44.2810 76.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.7700 -44.8010 74.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.7120 -45.2930 74.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.1730 -44.8380 74.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.6020 -43.8130 73.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.8260 -45.8920 74.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8550 -44.9990 72.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3040 -45.6970 73.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9220 -44.7010 76.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2040 -43.5000 76.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9060 -43.7790 77.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2090 -42.4370 78.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 14 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 1 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 1 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <MODEL> +2 + +> <REMARK> + VINA RESULT: -4.5 0.957 3.283 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and O_11 + 2 A between atoms: C_2 and C_5 + 3 A between atoms: C_3 and O_11 + 4 A between atoms: C_7 and O_13 + 5 A between atoms: C_8 and O_12 + 6 A between atoms: C_9 and O_12 + 7 A between atoms: C_10 and O_13 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-4.5 + +> <RMSD_LB> +0.957 + +> <RMSD_UB> +3.283 + +$$$$ += + OpenBabel09021916093D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 34.9310 -45.2610 74.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3050 -44.6220 75.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9790 -44.1880 75.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3000 -44.3700 74.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9260 -45.0050 73.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2450 -45.4440 73.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1730 -45.2170 72.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4430 -46.2120 72.1610 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3220 -44.3810 71.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.2740 -45.0460 74.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2260 -45.6480 75.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9910 -44.4250 77.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.7130 -43.1990 77.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4960 -43.5570 76.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4160 -42.6320 76.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 2 2 0 0 0 0 + 2 12 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 1 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 7 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 15 14 1 0 0 0 0 +M END +> <MODEL> +3 + +> <REMARK> + VINA RESULT: -4.3 1.776 4.779 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and O_11 + 2 A between atoms: C_2 and C_5 + 3 A between atoms: C_3 and O_11 + 4 A between atoms: C_7 and O_13 + 5 A between atoms: C_8 and O_12 + 6 A between atoms: C_9 and O_12 + 7 A between atoms: C_10 and O_13 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-4.3 + +> <RMSD_LB> +1.776 + +> <RMSD_UB> +4.779 + +$$$$ += + OpenBabel09021916093D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 35.5220 -43.9880 76.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6340 -44.1120 75.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5070 -44.7340 74.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2870 -45.2460 73.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1820 -45.1230 74.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3030 -44.5000 75.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8420 -45.6720 74.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8360 -46.6030 73.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.8130 -45.1630 74.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6890 -42.7460 78.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.7740 -43.3510 77.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.8560 -43.6160 75.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7430 -44.5870 76.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.6750 -44.8130 73.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.9300 -43.8820 72.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 1 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 3 1 0 0 0 0 + 15 14 1 0 0 0 0 +M END +> <MODEL> +4 + +> <REMARK> + VINA RESULT: -4.2 1.517 4.201 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and O_11 + 2 A between atoms: C_2 and C_5 + 3 A between atoms: C_3 and O_11 + 4 A between atoms: C_7 and O_13 + 5 A between atoms: C_8 and O_12 + 6 A between atoms: C_9 and O_12 + 7 A between atoms: C_10 and O_13 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-4.2 + +> <RMSD_LB> +1.517 + +> <RMSD_UB> +4.201 + +$$$$ += + OpenBabel09021916093D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 36.4800 -44.7740 74.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5970 -44.1430 75.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.4810 -44.0160 76.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2580 -44.4930 75.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1440 -45.1190 74.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2550 -45.2520 73.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8060 -45.6550 74.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7880 -45.1380 74.7770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7930 -46.5850 73.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.8690 -43.9040 72.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.6480 -44.8450 73.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.8150 -43.6510 75.9930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7100 -44.6340 76.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.7260 -43.3570 77.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7810 -42.4080 78.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 14 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 1 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 7 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 1 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <MODEL> +5 + +> <REMARK> + VINA RESULT: -4.2 1.498 4.893 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and O_11 + 2 A between atoms: C_2 and C_5 + 3 A between atoms: C_3 and O_11 + 4 A between atoms: C_7 and O_13 + 5 A between atoms: C_8 and O_12 + 6 A between atoms: C_9 and O_12 + 7 A between atoms: C_10 and O_13 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-4.2 + +> <RMSD_LB> +1.498 + +> <RMSD_UB> +4.893 + +$$$$ += + OpenBabel09021916093D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 34.1110 -40.8850 78.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8520 -40.4420 78.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1310 -39.5180 78.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6530 -39.0640 80.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9050 -39.5070 80.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6300 -40.4240 79.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4820 -38.9960 81.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.7040 -39.0930 81.9020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7030 -38.5000 82.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0370 -43.0820 78.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7200 -41.7810 77.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3240 -40.9110 76.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.5540 -42.1020 77.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9060 -39.1890 78.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.7250 -39.4020 79.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 1 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 2 1 0 0 0 0 + 14 3 1 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <MODEL> +6 + +> <REMARK> + VINA RESULT: -4.0 4.376 7.426 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and O_11 + 2 A between atoms: C_2 and C_5 + 3 A between atoms: C_3 and O_11 + 4 A between atoms: C_7 and O_13 + 5 A between atoms: C_8 and O_12 + 6 A between atoms: C_9 and O_12 + 7 A between atoms: C_10 and O_13 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-4.0 + +> <RMSD_LB> +4.376 + +> <RMSD_UB> +7.426 + +$$$$ += + OpenBabel09021916093D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 29.8130 -43.9080 73.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2080 -44.0120 73.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9270 -44.7420 72.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2560 -45.3800 71.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.8680 -45.2760 71.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.1470 -44.5450 72.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.1350 -45.9630 70.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.4720 -47.1180 70.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.2290 -45.3360 70.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.3740 -42.0760 74.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2270 -43.1570 74.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.8750 -43.3890 74.8840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9080 -44.1270 76.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2790 -44.7860 73.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8740 -45.9710 73.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 7 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <MODEL> +7 + +> <REMARK> + VINA RESULT: -3.8 3.822 6.869 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and O_11 + 2 A between atoms: C_2 and C_5 + 3 A between atoms: C_3 and O_11 + 4 A between atoms: C_7 and O_13 + 5 A between atoms: C_8 and O_12 + 6 A between atoms: C_9 and O_12 + 7 A between atoms: C_10 and O_13 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-3.8 + +> <RMSD_LB> +3.822 + +> <RMSD_UB> +6.869 + +$$$$ += + OpenBabel09021916093D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 33.5480 -39.4820 80.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3290 -40.1670 80.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1350 -41.1280 79.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1420 -41.3810 78.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3540 -40.6970 78.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5520 -39.7420 79.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.4610 -40.9870 77.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6930 -42.1710 77.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0820 -40.0230 77.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5580 -38.7910 82.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6150 -38.5740 81.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3180 -39.9000 81.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4360 -38.8530 80.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.8920 -41.7040 79.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4610 -42.4730 78.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 2 1 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 7 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 0 0 0 0 +M END +> <MODEL> +8 + +> <REMARK> + VINA RESULT: -3.7 4.675 6.625 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and O_11 + 2 A between atoms: C_2 and C_5 + 3 A between atoms: C_3 and O_11 + 4 A between atoms: C_7 and O_13 + 5 A between atoms: C_8 and O_12 + 6 A between atoms: C_9 and O_12 + 7 A between atoms: C_10 and O_13 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-3.7 + +> <RMSD_LB> +4.675 + +> <RMSD_UB> +6.625 + +$$$$ += + OpenBabel09021916093D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 34.1480 -43.6220 77.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8810 -43.8000 76.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7470 -44.4510 75.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8720 -44.8960 74.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1320 -44.7170 75.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2690 -44.0730 76.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3620 -45.2200 74.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.8640 -44.4890 73.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.8100 -46.3410 74.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8100 -41.7230 78.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1440 -42.9800 78.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7600 -43.3380 77.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3800 -42.0080 76.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4580 -44.5350 74.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.1740 -44.2830 73.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 2 1 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 3 1 0 0 0 0 + 15 14 1 0 0 0 0 +M END +> <MODEL> +9 + +> <REMARK> + VINA RESULT: -3.7 1.807 2.240 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and O_11 + 2 A between atoms: C_2 and C_5 + 3 A between atoms: C_3 and O_11 + 4 A between atoms: C_7 and O_13 + 5 A between atoms: C_8 and O_12 + 6 A between atoms: C_9 and O_12 + 7 A between atoms: C_10 and O_13 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-3.7 + +> <RMSD_LB> +1.807 + +> <RMSD_UB> +2.240 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand4_docked.sdf Wed Oct 02 12:49:30 2019 -0400 @@ -0,0 +1,621 @@ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 33.6530 -43.4110 76.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5760 -44.3910 75.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3800 -45.0310 75.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9550 -44.6740 76.4480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2790 -45.9490 74.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3990 -46.2450 73.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6040 -45.6350 73.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6850 -44.7210 75.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2300 -43.9700 75.3420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3670 -43.9700 78.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0650 -44.6170 77.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6770 -44.4160 78.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1170 -42.9680 78.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2970 -40.4860 78.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3820 -41.6490 79.0800 C 0 0 2 0 0 0 0 0 0 0 0 0 + 33.8390 -41.4730 80.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5070 -41.7050 81.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 3 2 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 2 2 0 0 0 0 + 10 12 1 0 0 0 0 + 10 13 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> <MODEL> +1 + +> <REMARK> + VINA RESULT: -4.7 0.000 0.000 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 5 + +> <SCORE> +-4.7 + +> <RMSD_LB> +0.000 + +> <RMSD_UB> +0.000 + +$$$$ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 33.7330 -43.3710 76.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6010 -44.3820 75.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6940 -44.7140 75.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2330 -43.9510 75.3500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6020 -45.6330 74.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3890 -46.2380 73.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2810 -45.9390 74.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3930 -45.0150 75.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9660 -44.6710 76.4840 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3590 -43.9470 78.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0640 -44.6080 77.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6220 -44.3800 78.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0770 -42.9630 79.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2850 -40.4890 78.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3570 -41.6340 79.1280 C 0 0 2 0 0 0 0 0 0 0 0 0 + 33.8170 -41.4200 80.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9040 -41.7450 80.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 5 3 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 2 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 13 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> <MODEL> +2 + +> <REMARK> + VINA RESULT: -4.7 0.050 2.418 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 5 + +> <SCORE> +-4.7 + +> <RMSD_LB> +0.050 + +> <RMSD_UB> +2.418 + +$$$$ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 32.3950 -40.3690 79.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0640 -39.8760 80.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3520 -39.7680 81.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6680 -40.2240 81.7290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9360 -39.3050 82.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2650 -38.9350 82.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0080 -39.0260 81.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4040 -39.4890 80.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.3840 -39.5920 79.1020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4090 -41.8600 79.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4350 -42.1470 79.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8620 -42.2320 79.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1220 -42.4020 77.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9230 -44.0530 77.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5330 -42.8500 78.2700 C 0 0 2 0 0 0 0 0 0 0 0 0 + 34.6810 -43.1590 79.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8080 -43.1800 80.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 8 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 1 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 10 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> <MODEL> +3 + +> <REMARK> + VINA RESULT: -4.4 3.645 6.846 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 5 + +> <SCORE> +-4.4 + +> <RMSD_LB> +3.645 + +> <RMSD_UB> +6.846 + +$$$$ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 35.7070 -44.9700 76.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2960 -44.4670 75.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7350 -43.6240 76.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6950 -43.1410 78.3280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4330 -43.1520 76.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6620 -43.5320 75.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1760 -44.3650 74.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.4810 -44.8280 74.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0920 -45.8770 73.6700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 36.7160 -44.0090 75.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6070 -43.1500 76.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5360 -43.8900 74.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 38.1410 -44.4280 75.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0130 -44.3040 73.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7750 -44.8630 74.4670 C 0 0 2 0 0 0 0 0 0 0 0 0 + 38.8440 -46.2800 74.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7630 -46.5450 73.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 5 3 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 2 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 1 1 0 0 0 0 + 12 10 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 +M END +> <MODEL> +4 + +> <REMARK> + VINA RESULT: -4.4 3.506 4.651 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 5 + +> <SCORE> +-4.4 + +> <RMSD_LB> +3.506 + +> <RMSD_UB> +4.651 + +$$$$ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 35.7040 -44.9490 76.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2860 -44.4540 76.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.4820 -44.8210 74.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1350 -45.8800 73.7170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1750 -44.3720 74.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6510 -43.5300 75.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4110 -43.1410 76.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7170 -43.5990 76.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6400 -43.0840 78.3510 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6890 -43.9940 75.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5620 -43.1120 76.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5050 -43.9290 74.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 38.1240 -44.3710 75.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0270 -44.2860 73.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7740 -44.8260 74.4290 C 0 0 2 0 0 0 0 0 0 0 0 0 + 38.8450 -46.2440 74.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 + 39.5920 -46.5590 74.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 8 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 1 1 0 0 0 0 + 12 10 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> <MODEL> +5 + +> <REMARK> + VINA RESULT: -4.4 3.508 4.663 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 5 + +> <SCORE> +-4.4 + +> <RMSD_LB> +3.508 + +> <RMSD_UB> +4.663 + +$$$$ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 32.4750 -40.3340 79.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0920 -39.8320 80.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4410 -39.4960 80.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.4170 -39.6490 79.0740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0420 -39.0420 81.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2830 -38.9230 82.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9430 -39.2450 82.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3610 -39.6990 81.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6620 -40.0910 81.6700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4180 -41.8260 79.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4280 -42.0710 79.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9120 -42.1940 79.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0220 -42.4330 77.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7160 -44.1620 77.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4290 -42.9390 78.1290 C 0 0 2 0 0 0 0 0 0 0 0 0 + 34.6480 -43.2460 79.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2080 -42.5830 80.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 8 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 10 1 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 10 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> <MODEL> +6 + +> <REMARK> + VINA RESULT: -4.3 3.635 7.246 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 5 + +> <SCORE> +-4.3 + +> <RMSD_LB> +3.635 + +> <RMSD_UB> +7.246 + +$$$$ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 32.2710 -45.0390 75.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6250 -44.7830 74.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6180 -43.8300 74.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1180 -42.9200 75.9320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 29.9940 -43.5790 73.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3760 -44.2970 72.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3680 -45.2500 72.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9790 -45.4870 73.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2320 -46.6990 73.5740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3770 -44.0770 76.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1580 -43.6600 77.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.4170 -43.4000 75.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7310 -44.6940 76.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5120 -45.7370 75.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.5650 -44.5610 75.1770 C 0 0 2 0 0 0 0 0 0 0 0 0 + 36.3030 -43.3450 75.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6910 -42.5950 75.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 3 2 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 2 2 0 0 0 0 + 10 13 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> <MODEL> +7 + +> <REMARK> + VINA RESULT: -4.1 3.016 3.870 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 5 + +> <SCORE> +-4.1 + +> <RMSD_LB> +3.016 + +> <RMSD_UB> +3.870 + +$$$$ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 31.1020 -44.8450 72.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.1600 -44.7560 73.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.2830 -43.9310 74.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0980 -43.0050 73.4920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3190 -43.8170 75.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2550 -44.5380 76.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1430 -45.3670 75.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0920 -45.4660 74.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2320 -46.5300 73.6540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1420 -45.8880 71.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2370 -45.6460 72.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4900 -46.7980 72.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 29.9400 -45.9370 70.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.6540 -44.9350 70.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.4930 -46.1700 69.8420 C 0 0 2 0 0 0 0 0 0 0 0 0 + 27.9460 -47.2850 70.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.6250 -47.9690 70.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 8 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 1 1 0 0 0 0 + 13 10 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> <MODEL> +8 + +> <REMARK> + VINA RESULT: -4.0 5.260 7.358 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 5 + +> <SCORE> +-4.0 + +> <RMSD_LB> +5.260 + +> <RMSD_UB> +7.358 + +$$$$ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 34.5130 -42.2860 79.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8220 -40.9820 79.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5300 -39.9010 80.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2420 -40.0700 80.3530 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9200 -38.6890 80.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5660 -38.5460 80.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.8260 -39.5890 79.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4550 -40.7940 79.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4800 -42.0860 78.6800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7760 -42.4750 77.7840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0570 -41.5630 77.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9240 -42.8340 77.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8910 -43.4140 77.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4060 -45.3030 75.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8430 -43.8980 76.0240 C 0 0 2 0 0 0 0 0 0 0 0 0 + 36.5490 -43.0220 75.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.9180 -42.5470 74.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 2 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 1 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 10 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 +M END +> <MODEL> +9 + +> <REMARK> + VINA RESULT: -3.9 3.392 6.457 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 5 + +> <SCORE> +-3.9 + +> <RMSD_LB> +3.392 + +> <RMSD_UB> +6.457 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand5_docked.sdf Wed Oct 02 12:49:30 2019 -0400 @@ -0,0 +1,585 @@ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 35.0590 -45.0990 74.7630 C 0 0 2 0 0 0 0 0 0 0 0 0 + 34.0860 -44.5170 76.0710 S 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6340 -44.9860 75.2690 C 0 0 2 0 0 0 0 0 0 0 0 0 + 32.9250 -45.7580 74.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2710 -45.6170 73.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4120 -44.4980 75.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.0250 -44.7450 77.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.5510 -45.2630 77.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 29.8160 -44.1840 77.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 + 29.4430 -43.5860 76.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4050 -43.7650 75.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7470 -45.5580 74.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7940 -44.2900 75.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.2940 -43.5240 75.1590 S 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5060 -45.0170 74.8210 C 0 0 1 0 0 0 0 0 0 0 0 0 + 37.4200 -46.0180 74.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 1 0 0 0 + 1 15 1 0 0 0 0 + 1 2 1 0 0 0 0 + 3 6 1 6 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 6 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 12 1 0 0 0 0 +M END +> <MODEL> +1 + +> <REMARK> + VINA RESULT: -5.2 0.000 0.000 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 2 + +> <SCORE> +-5.2 + +> <RMSD_LB> +0.000 + +> <RMSD_UB> +0.000 + +$$$$ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 33.8500 -44.7820 74.9490 C 0 0 2 0 0 0 0 0 0 0 0 0 + 35.4480 -44.9340 74.3020 S 0 0 0 0 0 0 0 0 0 0 0 0 + 36.1510 -44.3520 75.7640 C 0 0 2 0 0 0 0 0 0 0 0 0 + 35.1930 -44.2700 76.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8900 -44.2950 76.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5630 -44.0470 75.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0840 -42.9300 75.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5490 -42.2030 74.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 39.4400 -42.9460 75.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 39.7680 -44.0930 75.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.6290 -44.8130 76.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2980 -46.1930 72.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.5800 -45.0930 72.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2460 -44.2290 74.2080 S 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6910 -45.1630 74.1630 C 0 0 1 0 0 0 0 0 0 0 0 0 + 32.5530 -46.2320 73.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 1 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 1 6 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 11 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 16 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 14 1 0 0 0 0 + 15 1 1 0 0 0 0 +M END +> <MODEL> +2 + +> <REMARK> + VINA RESULT: -5.1 3.519 6.461 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 2 + +> <SCORE> +-5.1 + +> <RMSD_LB> +3.519 + +> <RMSD_UB> +6.461 + +$$$$ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 34.1550 -44.8900 74.8460 C 0 0 2 0 0 0 0 0 0 0 0 0 + 33.5430 -45.4590 73.3300 S 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9410 -44.9700 73.7330 C 0 0 2 0 0 0 0 0 0 0 0 0 + 31.9460 -44.2020 74.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1450 -44.3600 75.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9080 -45.4430 72.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.0840 -46.3940 71.8900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9280 -46.8760 71.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 29.9420 -46.5960 71.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0450 -45.7520 71.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.6080 -45.0090 72.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7210 -45.7760 75.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7550 -44.7110 76.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3580 -43.7670 76.0780 S 0 0 0 0 0 0 0 0 0 0 0 0 + 35.5680 -44.9910 75.1620 C 0 0 1 0 0 0 0 0 0 0 0 0 + 36.4430 -45.9860 74.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 5 1 6 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 6 1 1 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 7 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 6 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 12 1 0 0 0 0 +M END +> <MODEL> +3 + +> <REMARK> + VINA RESULT: -5.1 2.865 3.157 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 2 + +> <SCORE> +-5.1 + +> <RMSD_LB> +2.865 + +> <RMSD_UB> +3.157 + +$$$$ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 35.4680 -44.2850 76.0120 C 0 0 2 0 0 0 0 0 0 0 0 0 + 35.6340 -43.2340 77.3770 S 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9240 -43.0840 77.5360 C 0 0 2 0 0 0 0 0 0 0 0 0 + 33.2810 -43.9920 76.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1450 -44.4850 75.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.4770 -42.0640 78.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3130 -42.1050 79.1500 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6670 -42.8470 79.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1550 -40.9870 79.9040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2330 -40.2370 79.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0780 -40.8670 78.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.2550 -46.2920 74.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.8910 -45.1210 74.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.8500 -43.8130 74.6940 S 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6380 -44.8400 75.3570 C 0 0 1 0 0 0 0 0 0 0 0 0 + 36.9580 -46.1570 75.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 1 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 11 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 16 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 1 1 0 0 0 0 +M END +> <MODEL> +4 + +> <REMARK> + VINA RESULT: -5.0 3.087 3.265 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 2 + +> <SCORE> +-5.0 + +> <RMSD_LB> +3.087 + +> <RMSD_UB> +3.265 + +$$$$ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 31.7610 -44.8070 73.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3320 -45.4930 73.6390 S 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9320 -44.7570 75.0770 C 0 0 2 0 0 0 0 0 0 0 0 0 + 32.8920 -44.2050 75.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7360 -44.0450 75.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.3660 -44.8290 75.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.1000 -43.9460 75.9740 N 0 0 0 0 0 0 0 0 0 0 0 0 + 35.7250 -43.1810 76.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 37.4210 -44.2560 75.9240 N 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5090 -45.3430 75.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2530 -45.7270 74.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.6050 -45.2080 71.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2670 -46.1350 71.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9240 -46.1090 71.5910 S 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6810 -45.0800 72.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.3960 -44.6130 72.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 1 6 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 6 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 1 2 0 0 0 0 +M END +> <MODEL> +5 + +> <REMARK> + VINA RESULT: -4.7 3.370 6.518 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 2 + +> <SCORE> +-4.7 + +> <RMSD_LB> +3.370 + +> <RMSD_UB> +6.518 + +$$$$ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 34.1060 -42.9810 77.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9300 -42.3760 78.9160 S 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5480 -41.4700 79.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 32.4470 -41.8160 78.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8300 -42.4820 77.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7740 -40.5310 80.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1230 -40.5450 81.6680 N 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4460 -41.2130 81.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5260 -39.5160 82.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4350 -38.8480 81.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6140 -39.4420 80.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3590 -45.0820 75.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2820 -45.3050 74.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8670 -44.7480 75.4090 S 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7640 -43.9010 76.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0910 -44.2280 76.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 1 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 11 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 16 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 1 2 0 0 0 0 + 16 15 1 0 0 0 0 +M END +> <MODEL> +6 + +> <REMARK> + VINA RESULT: -4.6 4.927 5.506 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 2 + +> <SCORE> +-4.6 + +> <RMSD_LB> +4.927 + +> <RMSD_UB> +5.506 + +$$$$ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 33.0300 -44.2380 75.6770 C 0 0 2 0 0 0 0 0 0 0 0 0 + 34.0800 -45.1160 74.6170 S 0 0 0 0 0 0 0 0 0 0 0 0 + 35.4200 -44.8970 75.6780 C 0 0 2 0 0 0 0 0 0 0 0 0 + 34.9970 -44.3690 76.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7130 -43.8020 76.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.7060 -45.2740 75.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5160 -44.4510 74.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3190 -43.5060 74.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 38.6350 -45.1020 74.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 38.5160 -46.3500 74.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3250 -46.5010 75.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.6560 -43.6590 74.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2430 -43.4950 75.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4370 -43.9650 76.5910 S 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6270 -44.0600 75.3510 C 0 0 1 0 0 0 0 0 0 0 0 0 + 31.0520 -43.9430 74.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 1 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 1 6 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 11 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 7 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 1 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 12 1 0 0 0 0 +M END +> <MODEL> +7 + +> <REMARK> + VINA RESULT: -4.6 3.212 6.623 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 2 + +> <SCORE> +-4.6 + +> <RMSD_LB> +3.212 + +> <RMSD_UB> +6.623 + +$$$$ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 38.5200 -43.3470 72.7430 C 0 0 2 0 0 0 0 0 0 0 0 0 + 40.0100 -42.5580 72.3490 S 0 0 0 0 0 0 0 0 0 0 0 0 + 39.5030 -42.3000 70.7220 C 0 0 2 0 0 0 0 0 0 0 0 0 + 38.1600 -42.6100 70.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.6960 -43.4000 71.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 40.5350 -41.8360 69.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 41.8320 -42.2250 69.8670 N 0 0 0 0 0 0 0 0 0 0 0 0 + 42.1950 -42.8820 70.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 42.5650 -41.5890 68.9170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 41.7130 -40.7870 68.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 40.4400 -40.9040 68.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0960 -45.1840 75.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3050 -44.1650 76.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.4170 -42.8720 75.2310 S 0 0 0 0 0 0 0 0 0 0 0 0 + 38.2710 -43.8340 74.0870 C 0 0 1 0 0 0 0 0 0 0 0 0 + 38.6330 -45.0340 74.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 1 0 0 0 + 1 15 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 6 1 6 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 6 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 12 1 0 0 0 0 +M END +> <MODEL> +8 + +> <REMARK> + VINA RESULT: -4.6 6.586 8.750 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 2 + +> <SCORE> +-4.6 + +> <RMSD_LB> +6.586 + +> <RMSD_UB> +8.750 + +$$$$ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 37.7170 -43.6430 74.0280 C 0 0 2 0 0 0 0 0 0 0 0 0 + 37.8920 -43.5790 72.3070 S 0 0 0 0 0 0 0 0 0 0 0 0 + 39.4300 -42.8130 72.4390 C 0 0 2 0 0 0 0 0 0 0 0 0 + 39.8650 -42.8270 73.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.8060 -43.0840 74.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.9700 -42.2960 71.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 41.2160 -42.5530 70.7350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 41.8690 -43.1380 71.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 41.4450 -41.8960 69.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 + 40.3280 -41.2160 69.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.3870 -41.4300 70.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5520 -45.3650 74.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6300 -44.6830 76.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.1360 -43.9290 76.2750 S 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5430 -44.2440 74.6330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 35.6320 -45.0890 74.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 5 1 1 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 6 1 1 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 6 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 12 1 0 0 0 0 +M END +> <MODEL> +9 + +> <REMARK> + VINA RESULT: -4.6 5.569 8.005 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 2 + +> <SCORE> +-4.6 + +> <RMSD_LB> +5.569 + +> <RMSD_UB> +8.005 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand_params.sdf Wed Oct 02 12:49:30 2019 -0400 @@ -0,0 +1,639 @@ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.9280 -44.6820 75.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7190 -44.2180 75.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5470 -44.4040 75.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5480 -45.0510 73.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7800 -45.5040 73.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9620 -45.3300 74.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2900 -45.2520 73.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1270 -44.5310 73.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9630 -44.7240 72.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9360 -45.6290 71.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.0760 -46.3550 71.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2400 -46.1640 72.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0850 -44.4870 76.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.4290 -44.6740 76.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.2990 -44.2490 75.3930 C 0 0 2 0 0 0 0 0 0 0 0 0 + 37.3310 -42.7720 75.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7150 -42.4760 73.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.9860 -41.9560 75.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 13 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 4 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 15 13 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> <MODEL> +1 + +> <REMARK> + VINA RESULT: -6.3 0.000 0.000 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-6.3 + +> <RMSD_LB> +0.000 + +> <RMSD_UB> +0.000 + +$$$$ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 31.9300 -45.2520 74.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3420 -44.4800 75.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6900 -44.4000 75.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6560 -45.0850 74.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2090 -45.8540 73.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8670 -45.9430 73.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.1070 -45.0040 75.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.9740 -46.0760 74.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.3250 -45.9860 75.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.8420 -44.8280 75.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0010 -43.7540 75.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6500 -43.8410 75.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.5870 -45.3240 73.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0480 -43.9840 72.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1640 -45.0070 72.3960 C 0 0 2 0 0 0 0 0 0 0 0 0 + 29.7340 -46.3080 71.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.6180 -46.7750 72.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.5400 -46.8260 70.9270 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 1 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +2 + +> <REMARK> + VINA RESULT: -5.8 3.273 7.169 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.8 + +> <RMSD_LB> +3.273 + +> <RMSD_UB> +7.169 + +$$$$ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.0020 -41.9370 79.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0170 -42.8150 78.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8240 -43.6790 77.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6200 -43.6940 76.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6170 -42.7990 77.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7940 -41.9260 78.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.4050 -44.6220 75.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1490 -45.1780 75.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9610 -46.0370 74.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0130 -46.3520 73.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2660 -45.8130 73.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4570 -44.9540 74.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2070 -41.0870 80.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0800 -39.6510 80.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6000 -39.7440 79.8160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 33.7150 -38.8300 80.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0490 -38.6300 81.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7030 -38.3580 80.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 15 13 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +3 + +> <REMARK> + VINA RESULT: -5.7 4.148 5.451 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.7 + +> <RMSD_LB> +4.148 + +> <RMSD_UB> +5.451 + +$$$$ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 35.2200 -45.3400 74.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9150 -44.7110 75.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6060 -44.3450 76.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5730 -44.5930 75.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9120 -45.2260 73.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2150 -45.6020 73.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.1630 -44.2010 75.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.2890 -43.8100 74.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9760 -43.4520 74.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.5050 -43.4850 76.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.3540 -43.8680 77.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6670 -44.2260 76.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5250 -45.6950 74.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5860 -44.0250 73.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5350 -44.6950 74.3960 C 0 0 2 0 0 0 0 0 0 0 0 0 + 38.8370 -45.3820 74.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.0110 -46.5580 74.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 39.6330 -44.7200 75.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 1 1 0 0 0 0 + 7 12 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> <MODEL> +4 + +> <REMARK> + VINA RESULT: -5.6 2.189 3.077 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.6 + +> <RMSD_LB> +2.189 + +> <RMSD_UB> +3.077 + +$$$$ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 35.6950 -45.0300 75.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9170 -44.4730 76.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5710 -44.2220 76.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9690 -44.5150 75.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7790 -45.0740 74.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1260 -45.3340 74.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.5230 -44.2470 74.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6630 -43.8650 75.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.3180 -43.6120 75.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8050 -43.7240 74.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.6380 -44.1000 73.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9830 -44.3550 73.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0310 -45.2710 75.8450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.5880 -46.4080 74.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.9610 -45.0570 74.7890 C 0 0 2 0 0 0 0 0 0 0 0 0 + 38.9600 -44.0030 75.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.6440 -42.8050 75.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 + 40.0360 -44.4170 75.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 1 1 0 0 0 0 + 7 4 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 7 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> <MODEL> +5 + +> <REMARK> + VINA RESULT: -5.6 1.615 2.210 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.6 + +> <RMSD_LB> +1.615 + +> <RMSD_UB> +2.210 + +$$$$ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 35.8490 -42.1210 77.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0250 -40.7420 77.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.4560 -40.0580 78.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7000 -40.7240 79.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5400 -42.1100 79.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1040 -42.8110 78.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0830 -39.9930 80.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8640 -39.2970 81.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2770 -38.6150 82.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9040 -38.6050 82.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1110 -39.2890 81.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6960 -39.9710 80.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4180 -42.7860 76.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0360 -44.5060 76.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5460 -44.2020 76.2660 C 0 0 2 0 0 0 0 0 0 0 0 0 + 35.7700 -44.7930 75.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2750 -45.7620 74.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6870 -44.2500 74.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 6 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 12 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 16 1 0 0 0 0 +M END +> <MODEL> +6 + +> <REMARK> + VINA RESULT: -5.2 5.053 7.668 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.2 + +> <RMSD_LB> +5.053 + +> <RMSD_UB> +7.668 + +$$$$ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 31.1580 -44.4230 73.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3580 -44.1070 74.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6040 -44.3040 75.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6760 -44.8190 74.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.4420 -45.1290 72.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2040 -44.9360 72.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0180 -45.0350 74.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8310 -46.1100 74.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0820 -46.2960 75.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5520 -45.4140 76.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.7640 -44.3430 76.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.5130 -44.1540 75.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.9140 -44.2250 72.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8130 -46.1110 71.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8790 -45.1590 72.8340 C 0 0 2 0 0 0 0 0 0 0 0 0 + 27.5940 -44.3680 73.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.0710 -44.4300 74.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.1450 -43.7250 72.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 1 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 15 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +7 + +> <REMARK> + VINA RESULT: -5.0 3.732 7.265 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.0 + +> <RMSD_LB> +3.732 + +> <RMSD_UB> +7.265 + +$$$$ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 36.3160 -43.5770 76.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.7660 -42.2630 76.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2580 -41.4430 77.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2930 -41.9070 78.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8590 -43.2340 77.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.3580 -44.0680 76.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7410 -41.0300 79.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3750 -41.0130 79.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8740 -40.1950 80.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7220 -39.3880 81.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0790 -39.3890 80.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.5820 -40.2040 79.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.8280 -44.3780 75.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.8510 -44.0720 72.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0660 -44.0170 74.4100 C 0 0 2 0 0 0 0 0 0 0 0 0 + 39.1280 -44.9860 74.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.0420 -46.1790 74.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 40.0040 -44.5190 75.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 6 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> <MODEL> +8 + +> <REMARK> + VINA RESULT: -5.0 4.650 6.732 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.0 + +> <RMSD_LB> +4.650 + +> <RMSD_UB> +6.732 + +$$$$ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.6100 -44.4120 75.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7490 -43.8540 76.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3970 -43.7370 76.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.8700 -44.1680 75.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7610 -44.7240 74.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1160 -44.8510 74.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4160 -44.0440 74.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.9370 -44.1560 73.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.5790 -44.0440 73.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.6730 -43.8270 74.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.1250 -43.7120 75.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.4820 -43.8230 75.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.9510 -44.5190 76.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.8190 -45.6060 75.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.8960 -44.4020 75.0310 C 0 0 2 0 0 0 0 0 0 0 0 0 + 37.6070 -43.0610 75.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.9690 -42.1260 75.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7780 -42.9890 74.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 1 1 0 0 0 0 + 7 4 1 0 0 0 0 + 7 12 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +9 + +> <REMARK> + VINA RESULT: -4.9 1.456 2.281 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-4.9 + +> <RMSD_LB> +1.456 + +> <RMSD_UB> +2.281 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/protein.pdbqt Wed Oct 02 12:49:30 2019 -0400 @@ -0,0 +1,1933 @@ +ATOM 1 N SER A 15 59.869 -59.274 94.881 1.00 76.84 -0.064 N +ATOM 2 HN1 SER A 15 59.189 -59.537 95.594 1.00 0.00 0.275 HD +ATOM 3 HN2 SER A 15 60.772 -59.726 95.024 1.00 0.00 0.275 HD +ATOM 4 HN3 SER A 15 59.647 -59.676 93.970 1.00 0.00 0.275 HD +ATOM 5 CA SER A 15 59.985 -57.783 94.828 1.00 71.13 0.297 C +ATOM 6 C SER A 15 58.610 -57.164 94.540 1.00 67.52 0.251 C +ATOM 7 O SER A 15 57.643 -57.893 94.314 1.00 65.98 -0.271 OA +ATOM 8 CB SER A 15 61.002 -57.390 93.761 1.00 66.24 0.206 C +ATOM 9 OG SER A 15 60.570 -57.811 92.472 1.00 67.23 -0.398 OA +ATOM 10 HG SER A 15 61.203 -57.566 91.808 1.00 0.00 0.209 HD +ATOM 11 N MET A 16 58.539 -55.834 94.563 1.00 58.08 -0.346 N +ATOM 12 HN MET A 16 59.391 -55.306 94.754 1.00 0.00 0.163 HD +ATOM 13 CA MET A 16 57.293 -55.088 94.326 1.00 59.05 0.177 C +ATOM 14 C MET A 16 56.683 -55.346 92.933 1.00 60.19 0.241 C +ATOM 15 O MET A 16 55.452 -55.432 92.802 1.00 57.04 -0.271 OA +ATOM 16 CB MET A 16 57.515 -53.574 94.563 1.00 55.78 0.045 C +ATOM 17 CG MET A 16 56.673 -52.616 93.735 1.00 58.54 0.076 C +ATOM 18 SD MET A 16 56.941 -50.885 94.202 1.00 67.90 -0.173 SA +ATOM 19 CE MET A 16 58.554 -50.592 93.508 1.00 63.96 0.089 C +ATOM 20 N LEU A 17 57.526 -55.468 91.912 1.00 53.59 -0.346 N +ATOM 21 HN LEU A 17 58.531 -55.493 92.086 1.00 0.00 0.163 HD +ATOM 22 CA LEU A 17 57.027 -55.566 90.550 1.00 55.31 0.177 C +ATOM 23 C LEU A 17 56.583 -56.984 90.257 1.00 55.34 0.241 C +ATOM 24 O LEU A 17 55.576 -57.195 89.583 1.00 50.16 -0.271 OA +ATOM 25 CB LEU A 17 58.079 -55.116 89.534 1.00 53.94 0.038 C +ATOM 26 CG LEU A 17 58.257 -53.602 89.470 1.00 56.21 -0.020 C +ATOM 27 CD1 LEU A 17 59.299 -53.272 88.406 1.00 54.07 0.009 C +ATOM 28 CD2 LEU A 17 56.947 -52.872 89.190 1.00 55.51 0.009 C +ATOM 29 N ASP A 18 57.343 -57.937 90.783 1.00 53.67 -0.346 N +ATOM 30 HN ASP A 18 58.158 -57.664 91.332 1.00 0.00 0.163 HD +ATOM 31 CA ASP A 18 57.063 -59.355 90.610 1.00 55.96 0.186 C +ATOM 32 C ASP A 18 55.817 -59.777 91.346 1.00 54.31 0.241 C +ATOM 33 O ASP A 18 55.071 -60.644 90.851 1.00 51.31 -0.271 OA +ATOM 34 CB ASP A 18 58.244 -60.213 91.111 1.00 63.00 0.147 C +ATOM 35 CG ASP A 18 59.374 -60.344 90.084 1.00 68.30 0.175 C +ATOM 36 OD1 ASP A 18 59.406 -59.615 89.060 1.00 65.22 -0.648 OA +ATOM 37 OD2 ASP A 18 60.238 -61.215 90.313 1.00 75.83 -0.648 OA +ATOM 38 N ASP A 19 55.625 -59.203 92.540 1.00 51.81 -0.345 N +ATOM 39 HN ASP A 19 56.363 -58.612 92.924 1.00 0.00 0.163 HD +ATOM 40 CA ASP A 19 54.401 -59.389 93.315 1.00 54.58 0.186 C +ATOM 41 C ASP A 19 53.161 -58.848 92.558 1.00 48.17 0.241 C +ATOM 42 O ASP A 19 52.182 -59.582 92.412 1.00 43.63 -0.271 OA +ATOM 43 CB ASP A 19 54.528 -58.761 94.712 1.00 64.34 0.147 C +ATOM 44 CG ASP A 19 55.601 -59.459 95.597 1.00 73.54 0.175 C +ATOM 45 OD1 ASP A 19 56.010 -60.625 95.311 1.00 69.01 -0.648 OA +ATOM 46 OD2 ASP A 19 56.047 -58.812 96.580 1.00 74.57 -0.648 OA +ATOM 47 N ALA A 20 53.250 -57.621 92.027 1.00 39.46 -0.346 N +ATOM 48 HN ALA A 20 54.104 -57.084 92.177 1.00 0.00 0.163 HD +ATOM 49 CA ALA A 20 52.188 -57.028 91.253 1.00 39.99 0.172 C +ATOM 50 C ALA A 20 51.777 -57.889 90.072 1.00 40.25 0.240 C +ATOM 51 O ALA A 20 50.583 -58.151 89.910 1.00 35.86 -0.271 OA +ATOM 52 CB ALA A 20 52.557 -55.647 90.771 1.00 39.41 0.042 C +ATOM 53 N LYS A 21 52.745 -58.347 89.277 1.00 40.37 -0.346 N +ATOM 54 HN LYS A 21 53.709 -58.069 89.458 1.00 0.00 0.163 HD +ATOM 55 CA LYS A 21 52.457 -59.249 88.138 1.00 44.30 0.176 C +ATOM 56 C LYS A 21 51.734 -60.577 88.536 1.00 41.38 0.241 C +ATOM 57 O LYS A 21 50.758 -60.986 87.901 1.00 37.94 -0.271 OA +ATOM 58 CB LYS A 21 53.726 -59.586 87.360 1.00 49.00 0.035 C +ATOM 59 CG LYS A 21 54.303 -58.445 86.556 1.00 61.44 0.004 C +ATOM 60 CD LYS A 21 55.634 -58.824 85.868 1.00 72.16 0.027 C +ATOM 61 CE LYS A 21 56.875 -58.346 86.637 1.00 73.75 0.229 C +ATOM 62 NZ LYS A 21 58.003 -57.940 85.749 1.00 73.78 -0.079 N +ATOM 63 HZ1 LYS A 21 58.827 -57.623 86.260 1.00 0.00 0.274 HD +ATOM 64 HZ2 LYS A 21 57.699 -57.234 85.078 1.00 0.00 0.274 HD +ATOM 65 HZ3 LYS A 21 58.245 -58.693 85.104 1.00 0.00 0.274 HD +ATOM 66 N ALA A 22 52.212 -61.231 89.580 1.00 37.90 -0.346 N +ATOM 67 HN ALA A 22 53.029 -60.864 90.069 1.00 0.00 0.163 HD +ATOM 68 CA ALA A 22 51.594 -62.468 90.048 1.00 40.35 0.172 C +ATOM 69 C ALA A 22 50.148 -62.216 90.535 1.00 39.35 0.240 C +ATOM 70 O ALA A 22 49.270 -62.988 90.208 1.00 37.53 -0.271 OA +ATOM 71 CB ALA A 22 52.440 -63.108 91.161 1.00 38.35 0.042 C +ATOM 72 N ARG A 23 49.908 -61.146 91.301 1.00 37.64 -0.346 N +ATOM 73 HN ARG A 23 50.687 -60.567 91.615 1.00 0.00 0.163 HD +ATOM 74 CA ARG A 23 48.526 -60.790 91.699 1.00 40.47 0.176 C +ATOM 75 C ARG A 23 47.627 -60.611 90.483 1.00 37.55 0.241 C +ATOM 76 O ARG A 23 46.549 -61.197 90.426 1.00 36.67 -0.271 OA +ATOM 77 CB ARG A 23 48.462 -59.486 92.486 1.00 43.20 0.036 C +ATOM 78 CG ARG A 23 49.124 -59.496 93.838 1.00 48.25 0.023 C +ATOM 79 CD ARG A 23 48.352 -60.285 94.847 1.00 56.96 0.138 C +ATOM 80 NE ARG A 23 48.828 -59.932 96.190 1.00 68.23 -0.227 N +ATOM 81 HE ARG A 23 49.673 -60.400 96.518 1.00 0.00 0.177 HD +ATOM 82 CZ ARG A 23 48.260 -59.056 97.023 1.00 66.72 0.665 C +ATOM 83 NH1 ARG A 23 47.149 -58.396 96.710 1.00 62.67 -0.235 N +ATOM 84 1HH1 ARG A 23 46.715 -57.727 97.346 1.00 0.00 0.174 HD +ATOM 85 2HH1 ARG A 23 46.717 -58.563 95.801 1.00 0.00 0.174 HD +ATOM 86 NH2 ARG A 23 48.819 -58.840 98.200 1.00 69.91 -0.235 N +ATOM 87 1HH2 ARG A 23 48.385 -58.171 98.836 1.00 0.00 0.174 HD +ATOM 88 2HH2 ARG A 23 49.671 -59.346 98.440 1.00 0.00 0.174 HD +ATOM 89 N LEU A 24 48.106 -59.804 89.532 1.00 34.58 -0.346 N +ATOM 90 HN LEU A 24 49.042 -59.420 89.659 1.00 0.00 0.163 HD +ATOM 91 CA LEU A 24 47.371 -59.435 88.316 1.00 34.36 0.177 C +ATOM 92 C LEU A 24 47.037 -60.621 87.445 1.00 34.83 0.241 C +ATOM 93 O LEU A 24 45.976 -60.635 86.836 1.00 33.67 -0.271 OA +ATOM 94 CB LEU A 24 48.105 -58.367 87.482 1.00 31.00 0.038 C +ATOM 95 CG LEU A 24 48.168 -56.919 88.036 1.00 33.36 -0.020 C +ATOM 96 CD1 LEU A 24 49.226 -56.038 87.359 1.00 32.66 0.009 C +ATOM 97 CD2 LEU A 24 46.815 -56.232 87.932 1.00 33.87 0.009 C +ATOM 98 N ARG A 25 47.919 -61.610 87.390 1.00 37.18 -0.346 N +ATOM 99 HN ARG A 25 48.782 -61.543 87.930 1.00 0.00 0.163 HD +ATOM 100 CA ARG A 25 47.674 -62.798 86.565 1.00 42.43 0.176 C +ATOM 101 C ARG A 25 46.485 -63.639 87.042 1.00 40.54 0.241 C +ATOM 102 O ARG A 25 45.858 -64.281 86.239 1.00 41.31 -0.271 OA +ATOM 103 CB ARG A 25 48.933 -63.673 86.445 1.00 50.24 0.036 C +ATOM 104 CG ARG A 25 49.942 -63.075 85.472 1.00 57.10 0.023 C +ATOM 105 CD ARG A 25 51.197 -63.910 85.311 1.00 65.68 0.138 C +ATOM 106 NE ARG A 25 52.246 -63.099 84.663 1.00 75.04 -0.227 N +ATOM 107 HE ARG A 25 52.034 -62.724 83.738 1.00 0.00 0.177 HD +ATOM 108 CZ ARG A 25 53.450 -62.808 85.174 1.00 77.39 0.665 C +ATOM 109 NH1 ARG A 25 53.839 -63.295 86.369 1.00 78.79 -0.235 N +ATOM 110 1HH1 ARG A 25 53.201 -63.884 86.904 1.00 0.00 0.174 HD +ATOM 111 2HH1 ARG A 25 54.756 -63.073 86.758 1.00 0.00 0.174 HD +ATOM 112 NH2 ARG A 25 54.290 -62.032 84.469 1.00 73.19 -0.235 N +ATOM 113 1HH2 ARG A 25 53.996 -61.663 83.565 1.00 0.00 0.174 HD +ATOM 114 2HH2 ARG A 25 55.207 -61.810 84.858 1.00 0.00 0.174 HD +ATOM 115 N LYS A 26 46.155 -63.585 88.327 1.00 41.88 -0.346 N +ATOM 116 HN LYS A 26 46.713 -63.001 88.950 1.00 0.00 0.163 HD +ATOM 117 CA LYS A 26 45.030 -64.324 88.885 1.00 42.71 0.176 C +ATOM 118 C LYS A 26 43.684 -63.762 88.406 1.00 40.39 0.241 C +ATOM 119 O LYS A 26 42.689 -64.439 88.510 1.00 37.65 -0.271 OA +ATOM 120 CB LYS A 26 45.048 -64.309 90.425 1.00 49.05 0.035 C +ATOM 121 CG LYS A 26 46.384 -64.601 91.124 1.00 58.11 0.004 C +ATOM 122 CD LYS A 26 46.956 -66.001 90.901 1.00 66.09 0.027 C +ATOM 123 CE LYS A 26 46.827 -66.894 92.138 1.00 75.31 0.229 C +ATOM 124 NZ LYS A 26 47.457 -66.301 93.364 1.00 77.19 -0.079 N +ATOM 125 HZ1 LYS A 26 47.371 -66.896 94.188 1.00 0.00 0.274 HD +ATOM 126 HZ2 LYS A 26 47.085 -65.369 93.549 1.00 0.00 0.274 HD +ATOM 127 HZ3 LYS A 26 48.433 -66.061 93.190 1.00 0.00 0.274 HD +ATOM 128 N TYR A 27 43.644 -62.524 87.901 1.00 38.69 -0.346 N +ATOM 129 HN TYR A 27 44.511 -61.993 87.819 1.00 0.00 0.163 HD +ATOM 130 CA TYR A 27 42.400 -61.916 87.466 1.00 36.75 0.180 C +ATOM 131 C TYR A 27 42.277 -61.829 85.930 1.00 35.52 0.241 C +ATOM 132 O TYR A 27 41.286 -61.266 85.405 1.00 34.85 -0.271 OA +ATOM 133 CB TYR A 27 42.231 -60.535 88.132 1.00 35.22 0.073 C +ATOM 134 CG TYR A 27 42.101 -60.598 89.644 1.00 35.27 -0.056 A +ATOM 135 CD1 TYR A 27 43.225 -60.740 90.427 1.00 34.55 0.010 A +ATOM 136 CD2 TYR A 27 40.836 -60.514 90.298 1.00 36.92 0.010 A +ATOM 137 CE1 TYR A 27 43.140 -60.831 91.796 1.00 34.73 0.037 A +ATOM 138 CE2 TYR A 27 40.741 -60.600 91.696 1.00 37.11 0.037 A +ATOM 139 CZ TYR A 27 41.910 -60.758 92.436 1.00 37.83 0.065 A +ATOM 140 OH TYR A 27 41.922 -60.809 93.826 1.00 41.19 -0.361 OA +ATOM 141 HH TYR A 27 42.720 -60.917 94.331 1.00 0.00 0.217 HD +ATOM 142 N ASP A 28 43.258 -62.394 85.226 1.00 34.58 -0.345 N +ATOM 143 HN ASP A 28 44.002 -62.874 85.733 1.00 0.00 0.163 HD +ATOM 144 CA ASP A 28 43.323 -62.362 83.765 1.00 39.35 0.186 C +ATOM 145 C ASP A 28 42.203 -63.243 83.211 1.00 46.04 0.241 C +ATOM 146 O ASP A 28 42.129 -64.428 83.530 1.00 44.68 -0.271 OA +ATOM 147 CB ASP A 28 44.678 -62.924 83.287 1.00 40.62 0.147 C +ATOM 148 CG ASP A 28 44.909 -62.767 81.769 1.00 43.72 0.175 C +ATOM 149 OD1 ASP A 28 44.216 -62.007 81.069 1.00 46.68 -0.648 OA +ATOM 150 OD2 ASP A 28 45.838 -63.390 81.270 1.00 49.55 -0.648 OA +ATOM 151 N ILE A 29 41.318 -62.659 82.416 1.00 49.53 -0.346 N +ATOM 152 HN ILE A 29 41.357 -61.649 82.275 1.00 0.00 0.163 HD +ATOM 153 CA ILE A 29 40.295 -63.437 81.743 1.00 52.63 0.180 C +ATOM 154 C ILE A 29 40.730 -63.907 80.344 1.00 51.55 0.241 C +ATOM 155 O ILE A 29 40.001 -64.655 79.718 1.00 54.17 -0.271 OA +ATOM 156 CB ILE A 29 38.939 -62.686 81.697 1.00 58.55 0.013 C +ATOM 157 CG1 ILE A 29 38.957 -61.514 80.728 1.00 62.82 0.002 C +ATOM 158 CG2 ILE A 29 38.529 -62.208 83.092 1.00 60.31 0.012 C +ATOM 159 CD1 ILE A 29 37.671 -61.430 79.936 1.00 70.72 0.005 C +ATOM 160 N GLY A 30 41.894 -63.451 79.860 1.00 51.27 -0.351 N +ATOM 161 HN GLY A 30 42.476 -62.876 80.469 1.00 0.00 0.163 HD +ATOM 162 CA GLY A 30 42.379 -63.734 78.498 1.00 50.94 0.225 C +ATOM 163 C GLY A 30 41.544 -63.207 77.315 1.00 53.51 0.235 C +ATOM 164 O GLY A 30 40.975 -62.086 77.347 1.00 49.35 -0.272 OA +ATOM 165 N GLY A 31 41.490 -64.017 76.250 1.00 49.94 -0.351 N +ATOM 166 HN GLY A 31 41.995 -64.903 76.282 1.00 0.00 0.163 HD +ATOM 167 CA GLY A 31 40.732 -63.680 75.038 1.00 48.24 0.225 C +ATOM 168 C GLY A 31 39.321 -64.231 75.007 1.00 45.20 0.236 C +ATOM 169 O GLY A 31 38.641 -64.145 73.997 1.00 40.83 -0.272 OA +ATOM 170 N LYS A 32 38.893 -64.798 76.128 1.00 49.88 -0.346 N +ATOM 171 HN LYS A 32 39.537 -64.829 76.919 1.00 0.00 0.163 HD +ATOM 172 CA LYS A 32 37.551 -65.388 76.313 1.00 50.48 0.176 C +ATOM 173 C LYS A 32 36.389 -64.604 75.636 1.00 48.01 0.241 C +ATOM 174 O LYS A 32 35.650 -65.184 74.852 1.00 47.85 -0.271 OA +ATOM 175 CB LYS A 32 37.330 -65.566 77.825 1.00 52.78 0.035 C +ATOM 176 CG LYS A 32 36.278 -66.569 78.227 1.00 59.77 0.004 C +ATOM 177 CD LYS A 32 36.391 -66.949 79.698 1.00 60.05 0.027 C +ATOM 178 CE LYS A 32 37.540 -67.906 79.946 1.00 65.70 0.229 C +ATOM 179 NZ LYS A 32 37.351 -68.629 81.225 1.00 66.67 -0.079 N +ATOM 180 HZ1 LYS A 32 38.124 -69.273 81.392 1.00 0.00 0.274 HD +ATOM 181 HZ2 LYS A 32 36.449 -69.103 81.262 1.00 0.00 0.274 HD +ATOM 182 HZ3 LYS A 32 37.218 -67.987 82.006 1.00 0.00 0.274 HD +ATOM 183 N TYR A 33 36.292 -63.290 75.890 1.00 45.21 -0.346 N +ATOM 184 HN TYR A 33 36.990 -62.871 76.504 1.00 0.00 0.163 HD +ATOM 185 CA TYR A 33 35.230 -62.401 75.333 1.00 42.29 0.180 C +ATOM 186 C TYR A 33 35.615 -61.655 74.026 1.00 42.57 0.241 C +ATOM 187 O TYR A 33 34.818 -60.875 73.493 1.00 40.22 -0.271 OA +ATOM 188 CB TYR A 33 34.793 -61.381 76.421 1.00 41.51 0.073 C +ATOM 189 CG TYR A 33 33.934 -62.014 77.508 1.00 40.90 -0.056 A +ATOM 190 CD1 TYR A 33 34.473 -62.928 78.401 1.00 40.74 0.010 A +ATOM 191 CD2 TYR A 33 32.572 -61.732 77.617 1.00 40.17 0.010 A +ATOM 192 CE1 TYR A 33 33.687 -63.541 79.381 1.00 43.59 0.037 A +ATOM 193 CE2 TYR A 33 31.780 -62.340 78.598 1.00 40.47 0.037 A +ATOM 194 CZ TYR A 33 32.338 -63.245 79.480 1.00 40.44 0.065 A +ATOM 195 OH TYR A 33 31.582 -63.886 80.450 1.00 38.75 -0.361 OA +ATOM 196 HH TYR A 33 31.966 -64.508 81.057 1.00 0.00 0.217 HD +ATOM 197 N SER A 34 36.807 -61.925 73.489 1.00 39.94 -0.344 N +ATOM 198 HN SER A 34 37.348 -62.708 73.855 1.00 0.00 0.163 HD +ATOM 199 CA SER A 34 37.360 -61.131 72.392 1.00 43.47 0.200 C +ATOM 200 C SER A 34 36.736 -61.354 71.009 1.00 46.20 0.243 C +ATOM 201 O SER A 34 36.883 -60.491 70.139 1.00 48.48 -0.271 OA +ATOM 202 CB SER A 34 38.862 -61.381 72.296 1.00 45.79 0.199 C +ATOM 203 OG SER A 34 39.154 -62.733 71.917 1.00 53.07 -0.398 OA +ATOM 204 HG SER A 34 40.089 -62.889 71.857 1.00 0.00 0.209 HD +ATOM 205 N HIS A 35 36.061 -62.493 70.814 1.00 44.26 -0.346 N +ATOM 206 HN HIS A 35 35.955 -63.137 71.598 1.00 0.00 0.163 HD +ATOM 207 CA HIS A 35 35.469 -62.854 69.526 1.00 49.79 0.182 C +ATOM 208 C HIS A 35 33.994 -62.438 69.352 1.00 52.30 0.241 C +ATOM 209 O HIS A 35 33.476 -62.478 68.248 1.00 55.58 -0.271 OA +ATOM 210 CB HIS A 35 35.685 -64.352 69.276 1.00 55.99 0.093 C +ATOM 211 CG HIS A 35 37.116 -64.763 69.472 1.00 66.63 0.028 A +ATOM 212 ND1 HIS A 35 38.151 -64.254 68.702 1.00 64.71 -0.354 N +ATOM 213 HD1 HIS A 35 38.042 -63.597 67.929 1.00 0.00 0.166 HD +ATOM 214 CD2 HIS A 35 37.697 -65.563 70.398 1.00 69.90 0.114 A +ATOM 215 CE1 HIS A 35 39.299 -64.751 69.124 1.00 67.00 0.180 A +ATOM 216 NE2 HIS A 35 39.053 -65.550 70.149 1.00 77.48 -0.360 N +ATOM 217 HE2 HIS A 35 39.755 -66.073 70.672 1.00 0.00 0.166 HD +ATOM 218 N LEU A 36 33.331 -62.000 70.414 1.00 46.22 -0.346 N +ATOM 219 HN LEU A 36 33.803 -61.959 71.317 1.00 0.00 0.163 HD +ATOM 220 CA LEU A 36 31.934 -61.574 70.314 1.00 42.70 0.177 C +ATOM 221 C LEU A 36 31.763 -60.378 69.339 1.00 42.23 0.243 C +ATOM 222 O LEU A 36 32.631 -59.516 69.268 1.00 37.16 -0.271 OA +ATOM 223 CB LEU A 36 31.388 -61.210 71.716 1.00 39.77 0.038 C +ATOM 224 CG LEU A 36 31.260 -62.405 72.666 1.00 38.90 -0.020 C +ATOM 225 CD1 LEU A 36 31.020 -61.960 74.083 1.00 39.89 0.009 C +ATOM 226 CD2 LEU A 36 30.159 -63.337 72.222 1.00 40.85 0.009 C +ATOM 227 N PRO A 37 30.628 -60.311 68.603 1.00 42.44 -0.337 N +ATOM 228 CA PRO A 37 30.410 -59.276 67.547 1.00 39.81 0.179 C +ATOM 229 C PRO A 37 30.013 -57.853 68.051 1.00 39.94 0.241 C +ATOM 230 O PRO A 37 28.948 -57.318 67.702 1.00 42.02 -0.271 OA +ATOM 231 CB PRO A 37 29.288 -59.912 66.700 1.00 39.57 0.037 C +ATOM 232 CG PRO A 37 28.477 -60.692 67.684 1.00 39.58 0.022 C +ATOM 233 CD PRO A 37 29.487 -61.248 68.684 1.00 39.89 0.127 C +ATOM 234 N TYR A 38 30.858 -57.233 68.868 1.00 39.52 -0.346 N +ATOM 235 HN TYR A 38 31.709 -57.707 69.171 1.00 0.00 0.163 HD +ATOM 236 CA TYR A 38 30.575 -55.867 69.340 1.00 36.09 0.180 C +ATOM 237 C TYR A 38 31.355 -54.821 68.529 1.00 33.66 0.241 C +ATOM 238 O TYR A 38 32.288 -55.170 67.818 1.00 28.48 -0.271 OA +ATOM 239 CB TYR A 38 30.971 -55.767 70.808 1.00 37.48 0.073 C +ATOM 240 CG TYR A 38 30.029 -56.436 71.776 1.00 37.03 -0.056 A +ATOM 241 CD1 TYR A 38 28.884 -55.782 72.191 1.00 38.18 0.010 A +ATOM 242 CD2 TYR A 38 30.294 -57.701 72.302 1.00 35.54 0.010 A +ATOM 243 CE1 TYR A 38 28.017 -56.360 73.089 1.00 39.38 0.037 A +ATOM 244 CE2 TYR A 38 29.424 -58.295 73.211 1.00 36.25 0.037 A +ATOM 245 CZ TYR A 38 28.287 -57.613 73.606 1.00 37.38 0.065 A +ATOM 246 OH TYR A 38 27.392 -58.161 74.502 1.00 36.64 -0.361 OA +ATOM 247 HH TYR A 38 27.578 -59.022 74.857 1.00 0.00 0.217 HD +ATOM 248 N ASN A 39 30.978 -53.550 68.664 1.00 32.87 -0.346 N +ATOM 249 HN ASN A 39 30.017 -53.347 68.938 1.00 0.00 0.163 HD +ATOM 250 CA ASN A 39 31.907 -52.425 68.430 1.00 36.94 0.185 C +ATOM 251 C ASN A 39 32.990 -52.421 69.512 1.00 33.83 0.241 C +ATOM 252 O ASN A 39 32.670 -52.338 70.679 1.00 33.81 -0.271 OA +ATOM 253 CB ASN A 39 31.172 -51.076 68.471 1.00 40.47 0.137 C +ATOM 254 CG ASN A 39 30.109 -50.974 67.392 1.00 44.76 0.217 C +ATOM 255 OD1 ASN A 39 30.343 -51.350 66.235 1.00 46.33 -0.274 OA +ATOM 256 ND2 ASN A 39 28.920 -50.508 67.770 1.00 50.13 -0.370 N +ATOM 257 1HD2 ASN A 39 28.206 -50.439 67.045 1.00 0.00 0.159 HD +ATOM 258 2HD2 ASN A 39 28.727 -50.198 68.723 1.00 0.00 0.159 HD +ATOM 259 N LYS A 40 34.250 -52.486 69.109 1.00 32.57 -0.346 N +ATOM 260 HN LYS A 40 34.458 -52.264 68.135 1.00 0.00 0.163 HD +ATOM 261 CA LYS A 40 35.358 -52.859 69.984 1.00 33.26 0.176 C +ATOM 262 C LYS A 40 36.365 -51.729 70.225 1.00 34.63 0.241 C +ATOM 263 O LYS A 40 36.851 -51.144 69.272 1.00 35.94 -0.271 OA +ATOM 264 CB LYS A 40 36.033 -54.108 69.407 1.00 34.74 0.035 C +ATOM 265 CG LYS A 40 35.180 -55.354 69.641 1.00 34.87 0.004 C +ATOM 266 CD LYS A 40 35.716 -56.642 69.057 1.00 34.95 0.027 C +ATOM 267 CE LYS A 40 36.988 -57.064 69.741 1.00 38.42 0.229 C +ATOM 268 NZ LYS A 40 36.908 -57.177 71.233 1.00 38.57 -0.079 N +ATOM 269 HZ1 LYS A 40 37.770 -57.463 71.697 1.00 0.00 0.274 HD +ATOM 270 HZ2 LYS A 40 36.146 -57.801 71.496 1.00 0.00 0.274 HD +ATOM 271 HZ3 LYS A 40 36.570 -56.302 71.632 1.00 0.00 0.274 HD +ATOM 272 N TYR A 41 36.615 -51.413 71.511 1.00 35.88 -0.346 N +ATOM 273 HN TYR A 41 36.070 -51.902 72.221 1.00 0.00 0.163 HD +ATOM 274 CA TYR A 41 37.607 -50.423 71.990 1.00 33.87 0.180 C +ATOM 275 C TYR A 41 38.480 -51.135 73.012 1.00 33.61 0.241 C +ATOM 276 O TYR A 41 37.996 -52.075 73.664 1.00 32.71 -0.271 OA +ATOM 277 CB TYR A 41 36.947 -49.219 72.693 1.00 35.30 0.073 C +ATOM 278 CG TYR A 41 36.096 -48.368 71.802 1.00 37.14 -0.056 A +ATOM 279 CD1 TYR A 41 34.861 -48.833 71.344 1.00 41.65 0.010 A +ATOM 280 CD2 TYR A 41 36.541 -47.123 71.349 1.00 40.76 0.010 A +ATOM 281 CE1 TYR A 41 34.077 -48.073 70.478 1.00 43.26 0.037 A +ATOM 282 CE2 TYR A 41 35.772 -46.354 70.475 1.00 41.56 0.037 A +ATOM 283 CZ TYR A 41 34.535 -46.831 70.051 1.00 45.18 0.065 A +ATOM 284 OH TYR A 41 33.737 -46.080 69.214 1.00 47.77 -0.361 OA +ATOM 285 HH TYR A 41 32.893 -46.406 68.925 1.00 0.00 0.217 HD +ATOM 286 N SER A 42 39.756 -50.707 73.136 1.00 30.74 -0.344 N +ATOM 287 HN SER A 42 40.104 -50.030 72.457 1.00 0.00 0.163 HD +ATOM 288 CA SER A 42 40.669 -51.159 74.189 1.00 28.09 0.200 C +ATOM 289 C SER A 42 41.258 -49.949 74.926 1.00 28.02 0.243 C +ATOM 290 O SER A 42 41.402 -48.869 74.344 1.00 26.87 -0.271 OA +ATOM 291 CB SER A 42 41.802 -52.020 73.645 1.00 30.45 0.199 C +ATOM 292 OG SER A 42 41.338 -53.186 72.976 1.00 33.65 -0.398 OA +ATOM 293 HG SER A 42 42.045 -53.723 72.637 1.00 0.00 0.209 HD +ATOM 294 N VAL A 43 41.547 -50.130 76.225 1.00 28.46 -0.346 N +ATOM 295 HN VAL A 43 41.246 -50.994 76.675 1.00 0.00 0.163 HD +ATOM 296 CA VAL A 43 42.272 -49.147 77.022 1.00 29.83 0.180 C +ATOM 297 C VAL A 43 43.439 -49.827 77.699 1.00 30.64 0.241 C +ATOM 298 O VAL A 43 43.378 -51.030 77.989 1.00 31.08 -0.271 OA +ATOM 299 CB VAL A 43 41.433 -48.383 78.092 1.00 30.64 0.009 C +ATOM 300 CG1 VAL A 43 40.329 -47.588 77.448 1.00 32.08 0.012 C +ATOM 301 CG2 VAL A 43 40.823 -49.302 79.122 1.00 31.72 0.012 C +ATOM 302 N LEU A 44 44.502 -49.035 77.910 1.00 30.54 -0.346 N +ATOM 303 HN LEU A 44 44.484 -48.094 77.517 1.00 0.00 0.163 HD +ATOM 304 CA LEU A 44 45.672 -49.435 78.661 1.00 30.37 0.177 C +ATOM 305 C LEU A 44 45.679 -48.770 80.028 1.00 28.25 0.241 C +ATOM 306 O LEU A 44 45.547 -47.566 80.127 1.00 30.11 -0.271 OA +ATOM 307 CB LEU A 44 46.925 -49.026 77.893 1.00 30.48 0.038 C +ATOM 308 CG LEU A 44 48.258 -49.509 78.463 1.00 28.05 -0.020 C +ATOM 309 CD1 LEU A 44 48.379 -51.001 78.331 1.00 28.81 0.009 C +ATOM 310 CD2 LEU A 44 49.446 -48.832 77.787 1.00 27.97 0.009 C +ATOM 311 N LEU A 45 45.843 -49.575 81.067 1.00 29.00 -0.346 N +ATOM 312 HN LEU A 45 45.842 -50.581 80.898 1.00 0.00 0.163 HD +ATOM 313 CA LEU A 45 46.026 -49.109 82.443 1.00 30.00 0.177 C +ATOM 314 C LEU A 45 47.538 -49.159 82.724 1.00 28.65 0.243 C +ATOM 315 O LEU A 45 48.068 -50.229 83.021 1.00 28.47 -0.271 OA +ATOM 316 CB LEU A 45 45.250 -50.008 83.418 1.00 33.37 0.038 C +ATOM 317 CG LEU A 45 43.708 -49.864 83.541 1.00 37.04 -0.020 C +ATOM 318 CD1 LEU A 45 43.036 -49.481 82.239 1.00 38.49 0.009 C +ATOM 319 CD2 LEU A 45 43.052 -51.127 84.060 1.00 39.21 0.009 C +ATOM 320 N PRO A 46 48.247 -48.031 82.562 1.00 27.90 -0.337 N +ATOM 321 CA PRO A 46 49.706 -48.072 82.624 1.00 28.84 0.179 C +ATOM 322 C PRO A 46 50.267 -47.885 84.056 1.00 28.93 0.241 C +ATOM 323 O PRO A 46 49.991 -46.875 84.688 1.00 29.13 -0.271 OA +ATOM 324 CB PRO A 46 50.119 -46.921 81.689 1.00 29.05 0.037 C +ATOM 325 CG PRO A 46 48.867 -46.277 81.213 1.00 29.73 0.022 C +ATOM 326 CD PRO A 46 47.813 -46.674 82.207 1.00 29.77 0.127 C +ATOM 327 N LEU A 47 50.965 -48.904 84.564 1.00 29.50 -0.346 N +ATOM 328 HN LEU A 47 51.076 -49.742 83.994 1.00 0.00 0.163 HD +ATOM 329 CA LEU A 47 51.579 -48.887 85.889 1.00 32.12 0.177 C +ATOM 330 C LEU A 47 53.026 -48.436 85.823 1.00 33.16 0.241 C +ATOM 331 O LEU A 47 53.813 -49.012 85.091 1.00 31.34 -0.271 OA +ATOM 332 CB LEU A 47 51.587 -50.266 86.519 1.00 33.16 0.038 C +ATOM 333 CG LEU A 47 50.273 -50.705 87.134 1.00 36.86 -0.020 C +ATOM 334 CD1 LEU A 47 50.442 -52.147 87.589 1.00 39.05 0.009 C +ATOM 335 CD2 LEU A 47 49.842 -49.791 88.282 1.00 37.88 0.009 C +ATOM 336 N VAL A 48 53.359 -47.454 86.651 1.00 35.19 -0.346 N +ATOM 337 HN VAL A 48 52.642 -47.105 87.286 1.00 0.00 0.163 HD +ATOM 338 CA VAL A 48 54.678 -46.841 86.715 1.00 37.27 0.180 C +ATOM 339 C VAL A 48 55.192 -46.934 88.148 1.00 34.93 0.241 C +ATOM 340 O VAL A 48 54.511 -46.472 89.059 1.00 32.33 -0.271 OA +ATOM 341 CB VAL A 48 54.554 -45.352 86.347 1.00 40.61 0.009 C +ATOM 342 CG1 VAL A 48 55.858 -44.605 86.591 1.00 45.11 0.012 C +ATOM 343 CG2 VAL A 48 54.148 -45.207 84.883 1.00 45.33 0.012 C +ATOM 344 N ALA A 49 56.387 -47.487 88.338 1.00 36.00 -0.346 N +ATOM 345 HN ALA A 49 56.845 -47.950 87.553 1.00 0.00 0.163 HD +ATOM 346 CA ALA A 49 57.080 -47.455 89.656 1.00 40.78 0.172 C +ATOM 347 C ALA A 49 57.953 -46.203 89.850 1.00 41.66 0.240 C +ATOM 348 O ALA A 49 58.778 -45.918 89.024 1.00 47.69 -0.271 OA +ATOM 349 CB ALA A 49 57.915 -48.698 89.834 1.00 41.39 0.042 C +ATOM 350 N LYS A 50 57.776 -45.492 90.963 1.00 47.21 -0.346 N +ATOM 351 HN LYS A 50 57.161 -45.877 91.680 1.00 0.00 0.163 HD +ATOM 352 CA LYS A 50 58.407 -44.190 91.228 1.00 47.99 0.176 C +ATOM 353 C LYS A 50 58.493 -44.028 92.765 1.00 49.56 0.241 C +ATOM 354 O LYS A 50 57.492 -44.229 93.467 1.00 43.65 -0.271 OA +ATOM 355 CB LYS A 50 57.517 -43.088 90.642 1.00 54.47 0.035 C +ATOM 356 CG LYS A 50 58.184 -42.001 89.829 1.00 62.72 0.004 C +ATOM 357 CD LYS A 50 58.317 -40.701 90.609 1.00 70.59 0.027 C +ATOM 358 CE LYS A 50 57.013 -39.911 90.657 1.00 75.12 0.229 C +ATOM 359 NZ LYS A 50 56.960 -39.021 91.852 1.00 74.77 -0.079 N +ATOM 360 HZ1 LYS A 50 56.088 -38.493 91.884 1.00 0.00 0.274 HD +ATOM 361 HZ2 LYS A 50 57.772 -38.405 91.896 1.00 0.00 0.274 HD +ATOM 362 HZ3 LYS A 50 57.112 -39.544 92.714 1.00 0.00 0.274 HD +ATOM 363 N GLU A 51 59.682 -43.696 93.284 1.00 49.40 -0.346 N +ATOM 364 HN GLU A 51 60.477 -43.613 92.651 1.00 0.00 0.163 HD +ATOM 365 CA GLU A 51 59.904 -43.445 94.709 1.00 43.93 0.177 C +ATOM 366 C GLU A 51 59.518 -44.605 95.575 1.00 38.87 0.240 C +ATOM 367 O GLU A 51 59.008 -44.432 96.669 1.00 40.86 -0.271 OA +ATOM 368 CB GLU A 51 59.174 -42.185 95.171 1.00 51.40 0.045 C +ATOM 369 CG GLU A 51 59.653 -40.916 94.494 1.00 59.51 0.116 C +ATOM 370 CD GLU A 51 58.876 -39.686 94.933 1.00 70.89 0.172 C +ATOM 371 OE1 GLU A 51 58.842 -38.709 94.155 1.00 83.77 -0.648 OA +ATOM 372 OE2 GLU A 51 58.290 -39.682 96.044 1.00 78.42 -0.648 OA +ATOM 373 N GLY A 52 59.776 -45.797 95.081 1.00 38.77 -0.351 N +ATOM 374 HN GLY A 52 60.245 -45.861 94.178 1.00 0.00 0.163 HD +ATOM 375 CA GLY A 52 59.422 -47.020 95.765 1.00 41.51 0.225 C +ATOM 376 C GLY A 52 57.955 -47.437 95.749 1.00 45.30 0.236 C +ATOM 377 O GLY A 52 57.615 -48.403 96.430 1.00 49.45 -0.272 OA +ATOM 378 N LYS A 53 57.097 -46.767 94.970 1.00 43.42 -0.346 N +ATOM 379 HN LYS A 53 57.465 -46.073 94.319 1.00 0.00 0.163 HD +ATOM 380 CA LYS A 53 55.629 -46.994 95.016 1.00 48.49 0.176 C +ATOM 381 C LYS A 53 55.019 -47.138 93.617 1.00 42.79 0.241 C +ATOM 382 O LYS A 53 55.452 -46.471 92.675 1.00 38.98 -0.271 OA +ATOM 383 CB LYS A 53 54.954 -45.851 95.806 1.00 51.67 0.035 C +ATOM 384 CG LYS A 53 55.230 -45.971 97.310 1.00 61.93 0.004 C +ATOM 385 CD LYS A 53 54.971 -44.724 98.168 1.00 74.73 0.027 C +ATOM 386 CE LYS A 53 55.519 -43.407 97.604 1.00 80.53 0.229 C +ATOM 387 NZ LYS A 53 54.580 -42.709 96.664 1.00 82.31 -0.079 N +ATOM 388 HZ1 LYS A 53 54.944 -41.833 96.289 1.00 0.00 0.274 HD +ATOM 389 HZ2 LYS A 53 53.674 -42.559 97.108 1.00 0.00 0.274 HD +ATOM 390 HZ3 LYS A 53 54.300 -43.334 95.908 1.00 0.00 0.274 HD +ATOM 391 N LEU A 54 54.022 -48.009 93.465 1.00 41.84 -0.346 N +ATOM 392 HN LEU A 54 53.744 -48.606 94.244 1.00 0.00 0.163 HD +ATOM 393 CA LEU A 54 53.314 -48.112 92.159 1.00 38.43 0.177 C +ATOM 394 C LEU A 54 52.386 -46.923 91.997 1.00 34.22 0.241 C +ATOM 395 O LEU A 54 51.773 -46.472 92.985 1.00 36.40 -0.271 OA +ATOM 396 CB LEU A 54 52.545 -49.421 92.020 1.00 37.44 0.038 C +ATOM 397 CG LEU A 54 53.373 -50.696 91.925 1.00 40.29 -0.020 C +ATOM 398 CD1 LEU A 54 52.451 -51.902 91.970 1.00 42.52 0.009 C +ATOM 399 CD2 LEU A 54 54.248 -50.756 90.678 1.00 41.15 0.009 C +ATOM 400 N HIS A 55 52.327 -46.413 90.768 1.00 34.04 -0.346 N +ATOM 401 HN HIS A 55 52.960 -46.802 90.070 1.00 0.00 0.163 HD +ATOM 402 CA HIS A 55 51.417 -45.326 90.330 1.00 35.28 0.182 C +ATOM 403 C HIS A 55 50.667 -45.726 89.035 1.00 35.27 0.241 C +ATOM 404 O HIS A 55 51.160 -46.561 88.285 1.00 32.70 -0.271 OA +ATOM 405 CB HIS A 55 52.224 -44.089 89.953 1.00 37.12 0.093 C +ATOM 406 CG HIS A 55 52.967 -43.459 91.087 1.00 37.38 0.028 A +ATOM 407 ND1 HIS A 55 54.070 -44.044 91.677 1.00 38.95 -0.354 N +ATOM 408 HD1 HIS A 55 54.481 -44.938 91.409 1.00 0.00 0.166 HD +ATOM 409 CD2 HIS A 55 52.792 -42.270 91.703 1.00 35.72 0.114 A +ATOM 410 CE1 HIS A 55 54.506 -43.259 92.643 1.00 38.27 0.180 A +ATOM 411 NE2 HIS A 55 53.758 -42.172 92.669 1.00 38.23 -0.360 N +ATOM 412 HE2 HIS A 55 53.880 -41.385 93.306 1.00 0.00 0.166 HD +ATOM 413 N LEU A 56 49.504 -45.110 88.776 1.00 34.13 -0.346 N +ATOM 414 HN LEU A 56 49.072 -44.563 89.521 1.00 0.00 0.163 HD +ATOM 415 CA LEU A 56 48.820 -45.180 87.480 1.00 33.44 0.177 C +ATOM 416 C LEU A 56 49.001 -43.866 86.698 1.00 33.43 0.241 C +ATOM 417 O LEU A 56 48.935 -42.773 87.262 1.00 31.55 -0.271 OA +ATOM 418 CB LEU A 56 47.314 -45.443 87.652 1.00 34.80 0.038 C +ATOM 419 CG LEU A 56 46.856 -46.892 87.889 1.00 36.73 -0.020 C +ATOM 420 CD1 LEU A 56 45.415 -46.965 88.403 1.00 40.12 0.009 C +ATOM 421 CD2 LEU A 56 46.955 -47.721 86.629 1.00 34.07 0.009 C +ATOM 422 N LEU A 57 49.175 -43.997 85.390 1.00 32.43 -0.346 N +ATOM 423 HN LEU A 57 49.261 -44.940 85.010 1.00 0.00 0.163 HD +ATOM 424 CA LEU A 57 49.251 -42.871 84.458 1.00 34.60 0.177 C +ATOM 425 C LEU A 57 47.896 -42.577 83.762 1.00 35.03 0.241 C +ATOM 426 O LEU A 57 47.314 -43.484 83.137 1.00 31.31 -0.271 OA +ATOM 427 CB LEU A 57 50.316 -43.201 83.400 1.00 36.89 0.038 C +ATOM 428 CG LEU A 57 50.673 -42.152 82.342 1.00 40.14 -0.020 C +ATOM 429 CD1 LEU A 57 52.143 -42.229 81.977 1.00 40.63 0.009 C +ATOM 430 CD2 LEU A 57 49.856 -42.360 81.074 1.00 43.79 0.009 C +ATOM 431 N PHE A 58 47.443 -41.310 83.845 1.00 34.61 -0.346 N +ATOM 432 HN PHE A 58 48.004 -40.640 84.370 1.00 0.00 0.163 HD +ATOM 433 CA PHE A 58 46.192 -40.824 83.230 1.00 34.73 0.180 C +ATOM 434 C PHE A 58 46.476 -39.752 82.169 1.00 39.11 0.241 C +ATOM 435 O PHE A 58 47.558 -39.145 82.152 1.00 42.59 -0.271 OA +ATOM 436 CB PHE A 58 45.263 -40.219 84.306 1.00 35.21 0.073 C +ATOM 437 CG PHE A 58 44.878 -41.187 85.423 1.00 35.55 -0.056 A +ATOM 438 CD1 PHE A 58 45.727 -41.405 86.513 1.00 35.04 0.007 A +ATOM 439 CD2 PHE A 58 43.680 -41.905 85.369 1.00 33.75 0.007 A +ATOM 440 CE1 PHE A 58 45.384 -42.285 87.519 1.00 35.29 0.001 A +ATOM 441 CE2 PHE A 58 43.345 -42.805 86.360 1.00 33.87 0.001 A +ATOM 442 CZ PHE A 58 44.176 -42.975 87.453 1.00 36.47 0.000 A +ATOM 443 N THR A 59 45.510 -39.538 81.274 1.00 39.45 -0.344 N +ATOM 444 HN THR A 59 44.712 -40.174 81.268 1.00 0.00 0.163 HD +ATOM 445 CA THR A 59 45.526 -38.443 80.297 1.00 37.61 0.205 C +ATOM 446 C THR A 59 44.362 -37.520 80.601 1.00 39.16 0.243 C +ATOM 447 O THR A 59 43.324 -37.982 81.086 1.00 39.15 -0.271 OA +ATOM 448 CB THR A 59 45.341 -38.928 78.849 1.00 37.75 0.146 C +ATOM 449 OG1 THR A 59 44.091 -39.614 78.720 1.00 44.11 -0.393 OA +ATOM 450 HG1 THR A 59 43.387 -39.038 78.995 1.00 0.00 0.210 HD +ATOM 451 CG2 THR A 59 46.468 -39.851 78.409 1.00 35.82 0.042 C +ATOM 452 N VAL A 60 44.550 -36.220 80.358 1.00 36.94 -0.346 N +ATOM 453 HN VAL A 60 45.503 -35.870 80.256 1.00 0.00 0.163 HD +ATOM 454 CA VAL A 60 43.443 -35.289 80.234 1.00 36.16 0.180 C +ATOM 455 C VAL A 60 43.195 -35.166 78.724 1.00 40.02 0.241 C +ATOM 456 O VAL A 60 44.107 -34.817 77.955 1.00 38.32 -0.271 OA +ATOM 457 CB VAL A 60 43.771 -33.918 80.858 1.00 37.55 0.009 C +ATOM 458 CG1 VAL A 60 42.581 -32.959 80.774 1.00 37.42 0.012 C +ATOM 459 CG2 VAL A 60 44.205 -34.074 82.308 1.00 36.21 0.012 C +ATOM 460 N ARG A 61 41.981 -35.488 78.288 1.00 41.09 -0.346 N +ATOM 461 HN ARG A 61 41.289 -35.842 78.948 1.00 0.00 0.163 HD +ATOM 462 CA ARG A 61 41.620 -35.342 76.871 1.00 48.19 0.176 C +ATOM 463 C ARG A 61 41.643 -33.880 76.414 1.00 47.15 0.241 C +ATOM 464 O ARG A 61 41.298 -32.989 77.189 1.00 45.38 -0.271 OA +ATOM 465 CB ARG A 61 40.221 -35.893 76.619 1.00 53.27 0.036 C +ATOM 466 CG ARG A 61 40.125 -37.404 76.767 1.00 58.55 0.023 C +ATOM 467 CD ARG A 61 38.667 -37.852 76.842 1.00 62.72 0.138 C +ATOM 468 NE ARG A 61 38.005 -37.775 75.539 1.00 64.67 -0.227 N +ATOM 469 HE ARG A 61 37.364 -36.997 75.384 1.00 0.00 0.177 HD +ATOM 470 CZ ARG A 61 38.173 -38.645 74.532 1.00 70.61 0.665 C +ATOM 471 NH1 ARG A 61 38.989 -39.699 74.648 1.00 66.43 -0.235 N +ATOM 472 1HH1 ARG A 61 39.496 -39.836 75.522 1.00 0.00 0.174 HD +ATOM 473 2HH1 ARG A 61 39.117 -40.361 73.882 1.00 0.00 0.174 HD +ATOM 474 NH2 ARG A 61 37.509 -38.465 73.387 1.00 75.85 -0.235 N +ATOM 475 1HH2 ARG A 61 36.887 -37.661 73.299 1.00 0.00 0.174 HD +ATOM 476 2HH2 ARG A 61 37.637 -39.127 72.621 1.00 0.00 0.174 HD +ATOM 477 N SER A 62 42.045 -33.647 75.168 1.00 48.53 -0.344 N +ATOM 478 HN SER A 62 42.329 -34.434 74.585 1.00 0.00 0.163 HD +ATOM 479 CA SER A 62 42.093 -32.287 74.605 1.00 61.00 0.200 C +ATOM 480 C SER A 62 40.732 -31.576 74.625 1.00 64.55 0.243 C +ATOM 481 O SER A 62 39.684 -32.227 74.572 1.00 61.56 -0.271 OA +ATOM 482 CB SER A 62 42.589 -32.309 73.153 1.00 62.69 0.199 C +ATOM 483 OG SER A 62 42.380 -31.045 72.539 1.00 64.72 -0.398 OA +ATOM 484 HG SER A 62 42.687 -31.059 71.640 1.00 0.00 0.209 HD +ATOM 485 N GLU A 63 40.769 -30.243 74.665 1.00 70.54 -0.346 N +ATOM 486 HN GLU A 63 41.672 -29.778 74.762 1.00 0.00 0.163 HD +ATOM 487 CA GLU A 63 39.545 -29.417 74.574 1.00 77.31 0.177 C +ATOM 488 C GLU A 63 38.844 -29.481 73.208 1.00 83.41 0.241 C +ATOM 489 O GLU A 63 37.617 -29.542 73.158 1.00 81.58 -0.271 OA +ATOM 490 CB GLU A 63 39.846 -27.961 74.925 1.00 77.49 0.045 C +ATOM 491 CG GLU A 63 40.314 -27.750 76.357 1.00 81.08 0.116 C +ATOM 492 CD GLU A 63 39.310 -28.237 77.390 1.00 83.76 0.172 C +ATOM 493 OE1 GLU A 63 38.101 -28.334 77.073 1.00 84.32 -0.648 OA +ATOM 494 OE2 GLU A 63 39.734 -28.527 78.527 1.00 87.96 -0.648 OA +ATOM 495 N LYS A 64 39.632 -29.485 72.124 1.00 94.29 -0.346 N +ATOM 496 HN LYS A 64 40.631 -29.329 72.262 1.00 0.00 0.163 HD +ATOM 497 CA LYS A 64 39.151 -29.701 70.734 1.00 96.55 0.176 C +ATOM 498 C LYS A 64 38.188 -30.887 70.550 1.00 93.59 0.241 C +ATOM 499 O LYS A 64 37.279 -30.833 69.727 1.00100.90 -0.271 OA +ATOM 500 CB LYS A 64 40.339 -29.953 69.777 1.00102.92 0.035 C +ATOM 501 CG LYS A 64 41.251 -28.766 69.490 1.00109.14 0.004 C +ATOM 502 CD LYS A 64 42.378 -29.168 68.521 1.00113.30 0.027 C +ATOM 503 CE LYS A 64 41.929 -29.155 67.050 1.00117.46 0.229 C +ATOM 504 NZ LYS A 64 41.487 -27.796 66.576 1.00120.01 -0.079 N +ATOM 505 HZ1 LYS A 64 41.189 -27.787 65.600 1.00 0.00 0.274 HD +ATOM 506 HZ2 LYS A 64 42.215 -27.100 66.739 1.00 0.00 0.274 HD +ATOM 507 HZ3 LYS A 64 40.757 -27.420 67.181 1.00 0.00 0.274 HD +ATOM 508 N LEU A 65 38.409 -31.959 71.297 1.00 91.22 -0.346 N +ATOM 509 HN LEU A 65 39.031 -31.885 72.102 1.00 0.00 0.163 HD +ATOM 510 CA LEU A 65 37.787 -33.237 70.998 1.00 93.53 0.177 C +ATOM 511 C LEU A 65 36.260 -33.240 70.905 1.00 97.97 0.241 C +ATOM 512 O LEU A 65 35.569 -32.605 71.704 1.00 89.78 -0.271 OA +ATOM 513 CB LEU A 65 38.248 -34.312 72.002 1.00 91.00 0.038 C +ATOM 514 CG LEU A 65 39.674 -34.863 71.837 1.00 91.92 -0.020 C +ATOM 515 CD1 LEU A 65 39.884 -36.083 72.729 1.00 88.15 0.009 C +ATOM 516 CD2 LEU A 65 40.006 -35.214 70.388 1.00 90.32 0.009 C +ATOM 517 N ARG A 66 35.799 -33.869 69.822 1.00107.53 -0.346 N +ATOM 518 HN ARG A 66 36.349 -33.772 68.968 1.00 0.00 0.163 HD +ATOM 519 CA ARG A 66 34.574 -34.692 69.732 1.00110.13 0.176 C +ATOM 520 C ARG A 66 33.827 -35.000 71.070 1.00104.48 0.241 C +ATOM 521 O ARG A 66 33.156 -34.125 71.613 1.00 97.31 -0.271 OA +ATOM 522 CB ARG A 66 34.954 -35.996 68.975 1.00115.40 0.036 C +ATOM 523 CG ARG A 66 36.307 -36.593 69.418 1.00116.99 0.023 C +ATOM 524 CD ARG A 66 36.338 -38.115 69.501 1.00117.50 0.138 C +ATOM 525 NE ARG A 66 36.420 -38.728 68.179 1.00125.39 -0.227 N +ATOM 526 HE ARG A 66 35.565 -39.135 67.800 1.00 0.00 0.177 HD +ATOM 527 CZ ARG A 66 37.521 -38.801 67.422 1.00122.17 0.665 C +ATOM 528 NH1 ARG A 66 38.690 -38.293 67.826 1.00114.96 -0.235 N +ATOM 529 1HH1 ARG A 66 39.529 -38.349 67.249 1.00 0.00 0.174 HD +ATOM 530 2HH1 ARG A 66 38.748 -37.842 68.739 1.00 0.00 0.174 HD +ATOM 531 NH2 ARG A 66 37.446 -39.389 66.231 1.00121.03 -0.235 N +ATOM 532 1HH2 ARG A 66 38.285 -39.445 65.654 1.00 0.00 0.174 HD +ATOM 533 2HH2 ARG A 66 36.554 -39.777 65.923 1.00 0.00 0.174 HD +ATOM 534 N ARG A 67 33.945 -36.222 71.593 1.00103.29 -0.346 N +ATOM 535 HN ARG A 67 34.564 -36.887 71.129 1.00 0.00 0.163 HD +ATOM 536 CA ARG A 67 33.241 -36.659 72.788 1.00102.09 0.176 C +ATOM 537 C ARG A 67 34.125 -36.397 74.024 1.00 94.43 0.241 C +ATOM 538 O ARG A 67 35.283 -36.820 74.071 1.00 88.70 -0.271 OA +ATOM 539 CB ARG A 67 32.910 -38.164 72.658 1.00115.39 0.036 C +ATOM 540 CG ARG A 67 32.044 -38.783 73.770 1.00120.49 0.023 C +ATOM 541 CD ARG A 67 31.725 -40.270 73.548 1.00122.72 0.138 C +ATOM 542 NE ARG A 67 32.809 -41.009 72.879 1.00127.07 -0.227 N +ATOM 543 HE ARG A 67 32.655 -41.276 71.907 1.00 0.00 0.177 HD +ATOM 544 CZ ARG A 67 33.978 -41.363 73.428 1.00118.95 0.665 C +ATOM 545 NH1 ARG A 67 34.267 -41.069 74.695 1.00116.64 -0.235 N +ATOM 546 1HH1 ARG A 67 33.579 -40.567 75.256 1.00 0.00 0.174 HD +ATOM 547 2HH1 ARG A 67 35.157 -41.339 75.113 1.00 0.00 0.174 HD +ATOM 548 NH2 ARG A 67 34.879 -42.020 72.694 1.00112.91 -0.235 N +ATOM 549 1HH2 ARG A 67 34.658 -42.245 71.724 1.00 0.00 0.174 HD +ATOM 550 2HH2 ARG A 67 35.769 -42.290 73.112 1.00 0.00 0.174 HD +ATOM 551 N ALA A 68 33.573 -35.677 75.000 1.00 84.97 -0.346 N +ATOM 552 HN ALA A 68 32.728 -35.148 74.786 1.00 0.00 0.163 HD +ATOM 553 CA ALA A 68 34.109 -35.599 76.369 1.00 79.74 0.172 C +ATOM 554 C ALA A 68 35.438 -34.838 76.477 1.00 77.99 0.243 C +ATOM 555 O ALA A 68 36.406 -35.351 77.050 1.00 79.77 -0.271 OA +ATOM 556 CB ALA A 68 34.218 -37.004 76.979 1.00 75.16 0.042 C +ATOM 557 N PRO A 69 35.475 -33.590 75.969 1.00 72.09 -0.337 N +ATOM 558 CA PRO A 69 36.718 -32.823 76.012 1.00 67.05 0.179 C +ATOM 559 C PRO A 69 37.081 -32.455 77.448 1.00 62.12 0.241 C +ATOM 560 O PRO A 69 36.187 -32.303 78.288 1.00 57.63 -0.271 OA +ATOM 561 CB PRO A 69 36.371 -31.565 75.208 1.00 70.41 0.037 C +ATOM 562 CG PRO A 69 34.919 -31.349 75.503 1.00 70.15 0.022 C +ATOM 563 CD PRO A 69 34.321 -32.732 75.618 1.00 70.71 0.127 C +ATOM 564 N GLY A 70 38.375 -32.331 77.738 1.00 59.56 -0.351 N +ATOM 565 HN GLY A 70 39.067 -32.513 77.011 1.00 0.00 0.163 HD +ATOM 566 CA GLY A 70 38.831 -31.938 79.082 1.00 53.72 0.225 C +ATOM 567 C GLY A 70 38.753 -33.018 80.170 1.00 53.02 0.236 C +ATOM 568 O GLY A 70 39.200 -32.751 81.279 1.00 54.77 -0.272 OA +ATOM 569 N GLU A 71 38.223 -34.222 79.871 1.00 49.53 -0.346 N +ATOM 570 HN GLU A 71 37.921 -34.395 78.912 1.00 0.00 0.163 HD +ATOM 571 CA GLU A 71 38.059 -35.305 80.870 1.00 54.05 0.177 C +ATOM 572 C GLU A 71 39.302 -36.186 81.077 1.00 45.47 0.241 C +ATOM 573 O GLU A 71 40.121 -36.390 80.168 1.00 38.87 -0.271 OA +ATOM 574 CB GLU A 71 36.884 -36.239 80.525 1.00 61.99 0.045 C +ATOM 575 CG GLU A 71 35.523 -35.553 80.376 1.00 75.34 0.116 C +ATOM 576 CD GLU A 71 34.810 -35.227 81.687 1.00 80.01 0.172 C +ATOM 577 OE1 GLU A 71 33.564 -35.272 81.689 1.00 89.68 -0.648 OA +ATOM 578 OE2 GLU A 71 35.461 -34.916 82.711 1.00 92.16 -0.648 OA +ATOM 579 N VAL A 72 39.387 -36.716 82.287 1.00 38.85 -0.346 N +ATOM 580 HN VAL A 72 38.675 -36.475 82.976 1.00 0.00 0.163 HD +ATOM 581 CA VAL A 72 40.442 -37.618 82.673 1.00 38.12 0.180 C +ATOM 582 C VAL A 72 40.059 -39.017 82.174 1.00 39.02 0.241 C +ATOM 583 O VAL A 72 38.972 -39.515 82.481 1.00 39.98 -0.271 OA +ATOM 584 CB VAL A 72 40.697 -37.578 84.200 1.00 35.88 0.009 C +ATOM 585 CG1 VAL A 72 41.708 -38.635 84.628 1.00 37.80 0.012 C +ATOM 586 CG2 VAL A 72 41.210 -36.207 84.599 1.00 35.07 0.012 C +ATOM 587 N CYS A 73 40.963 -39.619 81.401 0.62 41.19 -0.345 N +ATOM 588 HN CYS A 73 41.847 -39.136 81.237 1.00 0.00 0.163 HD +ATOM 589 CA CYS A 73 40.772 -40.923 80.774 0.62 42.06 0.186 C +ATOM 590 C CYS A 73 42.100 -41.721 80.851 0.62 38.81 0.242 C +ATOM 591 O CYS A 73 43.119 -41.205 81.310 0.62 35.54 -0.271 OA +ATOM 592 CB CYS A 73 40.331 -40.717 79.311 0.62 48.22 0.120 C +ATOM 593 SG CYS A 73 38.976 -41.782 78.753 0.62 64.83 -0.095 SA +ATOM 594 N PHE A 74 42.059 -42.985 80.445 1.00 34.03 -0.346 N +ATOM 595 HN PHE A 74 41.146 -43.416 80.298 1.00 0.00 0.163 HD +ATOM 596 CA PHE A 74 43.237 -43.779 80.201 1.00 30.91 0.181 C +ATOM 597 C PHE A 74 43.484 -43.751 78.693 1.00 30.88 0.243 C +ATOM 598 O PHE A 74 42.572 -43.505 77.916 1.00 31.10 -0.271 OA +ATOM 599 CB PHE A 74 43.026 -45.238 80.651 1.00 30.60 0.073 C +ATOM 600 CG PHE A 74 43.034 -45.438 82.142 1.00 30.58 -0.056 A +ATOM 601 CD1 PHE A 74 44.201 -45.218 82.881 1.00 30.01 0.007 A +ATOM 602 CD2 PHE A 74 41.897 -45.889 82.809 1.00 30.54 0.007 A +ATOM 603 CE1 PHE A 74 44.231 -45.387 84.243 1.00 29.15 0.001 A +ATOM 604 CE2 PHE A 74 41.916 -46.080 84.190 1.00 30.42 0.001 A +ATOM 605 CZ PHE A 74 43.085 -45.842 84.902 1.00 32.63 0.000 A +ATOM 606 N PRO A 75 44.731 -43.989 78.271 1.00 31.11 -0.337 N +ATOM 607 CA PRO A 75 44.985 -44.098 76.840 1.00 30.56 0.179 A +ATOM 608 C PRO A 75 44.202 -45.260 76.217 1.00 32.16 0.241 C +ATOM 609 O PRO A 75 44.038 -46.322 76.851 1.00 29.88 -0.271 OA +ATOM 610 CB PRO A 75 46.494 -44.391 76.749 1.00 30.04 0.037 A +ATOM 611 CG PRO A 75 47.037 -44.360 78.121 1.00 30.31 0.022 A +ATOM 612 CD PRO A 75 45.949 -44.099 79.100 1.00 29.75 0.127 A +ATOM 613 N GLY A 76 43.733 -45.072 74.987 1.00 33.20 -0.351 N +ATOM 614 HN GLY A 76 43.888 -44.180 74.518 1.00 0.00 0.163 HD +ATOM 615 CA GLY A 76 42.997 -46.132 74.302 1.00 34.02 0.225 C +ATOM 616 C GLY A 76 42.171 -45.634 73.157 1.00 32.68 0.235 C +ATOM 617 O GLY A 76 42.167 -44.465 72.880 1.00 28.88 -0.272 OA +ATOM 618 N GLY A 77 41.445 -46.537 72.511 1.00 34.36 -0.351 N +ATOM 619 HN GLY A 77 41.455 -47.507 72.825 1.00 0.00 0.163 HD +ATOM 620 CA GLY A 77 40.637 -46.166 71.364 1.00 32.05 0.225 C +ATOM 621 C GLY A 77 40.092 -47.348 70.628 1.00 34.62 0.236 C +ATOM 622 O GLY A 77 40.163 -48.493 71.105 1.00 35.31 -0.272 OA +ATOM 623 N LYS A 78 39.587 -47.065 69.431 1.00 36.08 -0.346 N +ATOM 624 HN LYS A 78 39.765 -46.142 69.035 1.00 0.00 0.163 HD +ATOM 625 CA LYS A 78 38.793 -48.009 68.659 1.00 34.84 0.176 C +ATOM 626 C LYS A 78 39.651 -48.998 67.920 1.00 31.95 0.241 C +ATOM 627 O LYS A 78 40.637 -48.634 67.342 1.00 35.70 -0.271 OA +ATOM 628 CB LYS A 78 37.942 -47.228 67.676 1.00 37.60 0.035 C +ATOM 629 CG LYS A 78 36.913 -48.045 66.927 1.00 44.20 0.004 C +ATOM 630 CD LYS A 78 35.795 -47.121 66.455 1.00 50.79 0.027 C +ATOM 631 CE LYS A 78 34.945 -47.734 65.341 1.00 56.26 0.229 C +ATOM 632 NZ LYS A 78 34.497 -49.118 65.633 1.00 56.19 -0.079 N +ATOM 633 HZ1 LYS A 78 33.930 -49.527 64.890 1.00 0.00 0.274 HD +ATOM 634 HZ2 LYS A 78 34.006 -49.158 66.526 1.00 0.00 0.274 HD +ATOM 635 HZ3 LYS A 78 35.293 -49.717 65.851 1.00 0.00 0.274 HD +ATOM 636 N ARG A 79 39.281 -50.270 67.923 1.00 33.69 -0.346 N +ATOM 637 HN ARG A 79 38.455 -50.550 68.452 1.00 0.00 0.163 HD +ATOM 638 CA ARG A 79 40.039 -51.286 67.177 1.00 32.28 0.176 C +ATOM 639 C ARG A 79 39.987 -51.018 65.690 1.00 30.58 0.241 C +ATOM 640 O ARG A 79 39.001 -50.495 65.204 1.00 27.95 -0.271 OA +ATOM 641 CB ARG A 79 39.484 -52.671 67.430 1.00 33.26 0.036 C +ATOM 642 CG ARG A 79 40.287 -53.776 66.755 1.00 33.99 0.023 C +ATOM 643 CD ARG A 79 39.974 -55.139 67.335 1.00 35.30 0.138 C +ATOM 644 NE ARG A 79 40.590 -56.243 66.573 1.00 36.42 -0.227 N +ATOM 645 HE ARG A 79 40.933 -56.037 65.635 1.00 0.00 0.177 HD +ATOM 646 CZ ARG A 79 40.731 -57.496 67.025 1.00 36.61 0.665 C +ATOM 647 NH1 ARG A 79 40.332 -57.845 68.255 1.00 38.42 -0.235 N +ATOM 648 1HH1 ARG A 79 39.904 -57.135 68.850 1.00 0.00 0.174 HD +ATOM 649 2HH1 ARG A 79 40.439 -58.799 68.599 1.00 0.00 0.174 HD +ATOM 650 NH2 ARG A 79 41.287 -58.419 66.252 1.00 39.92 -0.235 N +ATOM 651 1HH2 ARG A 79 41.591 -58.153 65.315 1.00 0.00 0.174 HD +ATOM 652 2HH2 ARG A 79 41.394 -59.373 66.596 1.00 0.00 0.174 HD +ATOM 653 N ASP A 80 41.064 -51.354 64.976 1.00 30.89 -0.346 N +ATOM 654 HN ASP A 80 41.880 -51.739 65.452 1.00 0.00 0.163 HD +ATOM 655 CA ASP A 80 41.097 -51.181 63.528 1.00 31.87 0.186 C +ATOM 656 C ASP A 80 41.639 -52.439 62.856 1.00 33.18 0.243 C +ATOM 657 O ASP A 80 42.096 -53.368 63.554 1.00 33.76 -0.271 OA +ATOM 658 CB ASP A 80 41.776 -49.830 63.112 1.00 30.86 0.147 C +ATOM 659 CG ASP A 80 43.324 -49.888 62.945 1.00 30.60 0.175 C +ATOM 660 OD1 ASP A 80 43.988 -50.954 62.889 1.00 31.12 -0.648 OA +ATOM 661 OD2 ASP A 80 43.883 -48.783 62.826 1.00 31.84 -0.648 OA +ATOM 662 N PRO A 81 41.570 -52.505 61.506 1.00 33.56 -0.337 N +ATOM 663 CA PRO A 81 41.875 -53.809 60.884 1.00 33.85 0.179 C +ATOM 664 C PRO A 81 43.313 -54.240 60.945 1.00 35.35 0.241 C +ATOM 665 O PRO A 81 43.571 -55.432 60.765 1.00 37.07 -0.271 OA +ATOM 666 CB PRO A 81 41.414 -53.637 59.429 1.00 34.00 0.037 C +ATOM 667 CG PRO A 81 40.430 -52.516 59.463 1.00 33.75 0.022 C +ATOM 668 CD PRO A 81 40.946 -51.585 60.540 1.00 33.59 0.127 C +ATOM 669 N THR A 82 44.246 -53.313 61.210 1.00 39.97 -0.344 N +ATOM 670 HN THR A 82 43.969 -52.335 61.296 1.00 0.00 0.163 HD +ATOM 671 CA THR A 82 45.680 -53.683 61.382 1.00 39.57 0.205 C +ATOM 672 C THR A 82 45.993 -54.397 62.724 1.00 43.20 0.243 C +ATOM 673 O THR A 82 47.052 -55.035 62.844 1.00 41.80 -0.271 OA +ATOM 674 CB THR A 82 46.654 -52.471 61.249 1.00 39.22 0.146 C +ATOM 675 OG1 THR A 82 46.741 -51.743 62.475 1.00 39.38 -0.393 OA +ATOM 676 HG1 THR A 82 47.334 -51.005 62.394 1.00 0.00 0.210 HD +ATOM 677 CG2 THR A 82 46.243 -51.498 60.149 1.00 41.48 0.042 C +ATOM 678 N ASP A 83 45.115 -54.269 63.738 1.00 42.22 -0.345 N +ATOM 679 HN ASP A 83 44.241 -53.767 63.583 1.00 0.00 0.163 HD +ATOM 680 CA ASP A 83 45.397 -54.844 65.073 1.00 38.14 0.186 C +ATOM 681 C ASP A 83 45.251 -56.369 65.027 1.00 39.26 0.241 C +ATOM 682 O ASP A 83 44.193 -56.864 64.622 1.00 40.53 -0.271 OA +ATOM 683 CB ASP A 83 44.452 -54.282 66.132 1.00 34.13 0.147 C +ATOM 684 CG ASP A 83 44.579 -52.793 66.314 1.00 32.80 0.175 C +ATOM 685 OD1 ASP A 83 45.704 -52.277 66.312 1.00 31.27 -0.648 OA +ATOM 686 OD2 ASP A 83 43.544 -52.113 66.481 1.00 31.18 -0.648 OA +ATOM 687 N MET A 84 46.300 -57.087 65.444 1.00 39.04 -0.346 N +ATOM 688 HN MET A 84 47.158 -56.590 65.685 1.00 0.00 0.163 HD +ATOM 689 CA MET A 84 46.286 -58.562 65.576 1.00 42.03 0.177 C +ATOM 690 C MET A 84 45.330 -59.091 66.654 1.00 39.18 0.241 C +ATOM 691 O MET A 84 44.823 -60.213 66.549 1.00 37.06 -0.271 OA +ATOM 692 CB MET A 84 47.698 -59.102 65.911 1.00 49.01 0.045 C +ATOM 693 CG MET A 84 48.688 -59.205 64.736 1.00 63.07 0.076 C +ATOM 694 SD MET A 84 48.495 -60.514 63.462 1.00 76.17 -0.173 SA +ATOM 695 CE MET A 84 47.756 -61.900 64.352 1.00 79.33 0.089 C +ATOM 696 N ASP A 85 45.175 -58.333 67.736 1.00 37.50 -0.346 N +ATOM 697 HN ASP A 85 45.694 -57.457 67.795 1.00 0.00 0.163 HD +ATOM 698 CA ASP A 85 44.293 -58.699 68.848 1.00 34.95 0.186 C +ATOM 699 C ASP A 85 43.975 -57.408 69.603 1.00 33.63 0.241 C +ATOM 700 O ASP A 85 44.454 -56.332 69.192 1.00 33.49 -0.271 OA +ATOM 701 CB ASP A 85 44.948 -59.798 69.724 1.00 34.17 0.147 C +ATOM 702 CG ASP A 85 46.339 -59.407 70.256 1.00 37.77 0.175 C +ATOM 703 OD1 ASP A 85 46.664 -58.205 70.338 1.00 33.85 -0.648 OA +ATOM 704 OD2 ASP A 85 47.102 -60.321 70.641 1.00 41.15 -0.648 OA +ATOM 705 N ASP A 86 43.207 -57.510 70.692 1.00 30.84 -0.345 N +ATOM 706 HN ASP A 86 42.943 -58.443 71.010 1.00 0.00 0.163 HD +ATOM 707 CA ASP A 86 42.717 -56.341 71.465 1.00 31.03 0.186 C +ATOM 708 C ASP A 86 43.805 -55.582 72.224 1.00 29.07 0.241 C +ATOM 709 O ASP A 86 43.698 -54.367 72.441 1.00 30.37 -0.271 OA +ATOM 710 CB ASP A 86 41.548 -56.738 72.408 1.00 30.59 0.147 C +ATOM 711 CG ASP A 86 40.250 -57.053 71.636 1.00 32.89 0.175 C +ATOM 712 OD1 ASP A 86 39.880 -56.277 70.723 1.00 34.99 -0.648 OA +ATOM 713 OD2 ASP A 86 39.586 -58.074 71.935 1.00 38.14 -0.648 OA +ATOM 714 N ALA A 87 44.838 -56.302 72.620 1.00 29.85 -0.346 N +ATOM 715 HN ALA A 87 44.807 -57.313 72.490 1.00 0.00 0.163 HD +ATOM 716 CA ALA A 87 46.033 -55.708 73.242 1.00 30.49 0.172 C +ATOM 717 C ALA A 87 46.778 -54.807 72.265 1.00 30.32 0.240 C +ATOM 718 O ALA A 87 47.219 -53.700 72.601 1.00 27.57 -0.271 OA +ATOM 719 CB ALA A 87 46.956 -56.818 73.720 1.00 30.21 0.042 C +ATOM 720 N ALA A 88 46.909 -55.285 71.029 1.00 32.63 -0.346 N +ATOM 721 HN ALA A 88 46.572 -56.223 70.811 1.00 0.00 0.163 HD +ATOM 722 CA ALA A 88 47.537 -54.470 69.973 1.00 33.06 0.172 C +ATOM 723 C ALA A 88 46.848 -53.112 69.820 1.00 31.74 0.240 C +ATOM 724 O ALA A 88 47.529 -52.118 69.698 1.00 33.48 -0.271 OA +ATOM 725 CB ALA A 88 47.594 -55.223 68.659 1.00 33.25 0.042 C +ATOM 726 N THR A 89 45.511 -53.072 69.904 1.00 31.24 -0.344 N +ATOM 727 HN THR A 89 44.998 -53.950 69.985 1.00 0.00 0.163 HD +ATOM 728 CA THR A 89 44.746 -51.795 69.883 1.00 29.02 0.205 C +ATOM 729 C THR A 89 45.162 -50.825 70.968 1.00 31.56 0.243 C +ATOM 730 O THR A 89 45.295 -49.602 70.727 1.00 30.14 -0.271 OA +ATOM 731 CB THR A 89 43.226 -52.044 70.066 1.00 26.92 0.146 C +ATOM 732 OG1 THR A 89 42.748 -52.928 69.040 1.00 26.23 -0.393 OA +ATOM 733 HG1 THR A 89 41.817 -53.081 69.152 1.00 0.00 0.210 HD +ATOM 734 CG2 THR A 89 42.423 -50.724 70.047 1.00 25.60 0.042 C +ATOM 735 N ALA A 90 45.320 -51.371 72.178 1.00 32.53 -0.346 N +ATOM 736 HN ALA A 90 45.170 -52.373 72.295 1.00 0.00 0.163 HD +ATOM 737 CA ALA A 90 45.701 -50.571 73.331 1.00 30.91 0.172 C +ATOM 738 C ALA A 90 47.111 -49.976 73.161 1.00 29.69 0.240 C +ATOM 739 O ALA A 90 47.320 -48.803 73.416 1.00 29.72 -0.271 OA +ATOM 740 CB ALA A 90 45.623 -51.414 74.591 1.00 30.30 0.042 C +ATOM 741 N LEU A 91 48.053 -50.803 72.729 1.00 30.28 -0.346 N +ATOM 742 HN LEU A 91 47.808 -51.780 72.568 1.00 0.00 0.163 HD +ATOM 743 CA LEU A 91 49.438 -50.371 72.472 1.00 33.12 0.177 C +ATOM 744 C LEU A 91 49.577 -49.320 71.349 1.00 34.02 0.241 C +ATOM 745 O LEU A 91 50.250 -48.294 71.540 1.00 32.44 -0.271 OA +ATOM 746 CB LEU A 91 50.337 -51.576 72.162 1.00 31.98 0.038 C +ATOM 747 CG LEU A 91 50.465 -52.614 73.291 1.00 32.97 -0.020 C +ATOM 748 CD1 LEU A 91 51.478 -53.696 72.983 1.00 33.25 0.009 C +ATOM 749 CD2 LEU A 91 50.862 -51.926 74.572 1.00 34.43 0.009 C +ATOM 750 N ARG A 92 48.933 -49.579 70.207 1.00 34.56 -0.346 N +ATOM 751 HN ARG A 92 48.438 -50.466 70.120 1.00 0.00 0.163 HD +ATOM 752 CA ARG A 92 48.903 -48.641 69.062 1.00 34.54 0.176 C +ATOM 753 C ARG A 92 48.393 -47.266 69.442 1.00 34.67 0.241 C +ATOM 754 O ARG A 92 48.994 -46.253 69.099 1.00 33.40 -0.271 OA +ATOM 755 CB ARG A 92 48.054 -49.202 67.915 1.00 35.90 0.036 C +ATOM 756 CG ARG A 92 47.854 -48.229 66.734 1.00 36.25 0.023 C +ATOM 757 CD ARG A 92 47.156 -48.865 65.533 1.00 36.57 0.138 C +ATOM 758 NE ARG A 92 45.864 -49.453 65.918 1.00 35.43 -0.227 N +ATOM 759 HE ARG A 92 45.830 -50.464 66.046 1.00 0.00 0.177 HD +ATOM 760 CZ ARG A 92 44.733 -48.774 66.114 1.00 35.88 0.665 C +ATOM 761 NH1 ARG A 92 44.674 -47.455 65.939 1.00 32.81 -0.235 N +ATOM 762 1HH1 ARG A 92 45.514 -46.950 65.657 1.00 0.00 0.174 HD +ATOM 763 2HH1 ARG A 92 43.809 -46.936 66.089 1.00 0.00 0.174 HD +ATOM 764 NH2 ARG A 92 43.631 -49.437 66.484 1.00 37.69 -0.235 N +ATOM 765 1HH2 ARG A 92 43.676 -50.447 66.618 1.00 0.00 0.174 HD +ATOM 766 2HH2 ARG A 92 42.766 -48.918 66.634 1.00 0.00 0.174 HD +ATOM 767 N GLU A 93 47.272 -47.243 70.153 1.00 36.92 -0.346 N +ATOM 768 HN GLU A 93 46.811 -48.123 70.383 1.00 0.00 0.163 HD +ATOM 769 CA GLU A 93 46.684 -45.992 70.613 1.00 35.92 0.177 C +ATOM 770 C GLU A 93 47.547 -45.253 71.664 1.00 35.67 0.241 C +ATOM 771 O GLU A 93 47.609 -44.036 71.641 1.00 36.88 -0.271 OA +ATOM 772 CB GLU A 93 45.259 -46.253 71.137 1.00 38.69 0.045 C +ATOM 773 CG GLU A 93 44.246 -46.592 70.041 1.00 42.78 0.116 C +ATOM 774 CD GLU A 93 43.795 -45.369 69.246 1.00 44.23 0.172 C +ATOM 775 OE1 GLU A 93 44.438 -44.311 69.287 1.00 55.48 -0.648 OA +ATOM 776 OE2 GLU A 93 42.782 -45.448 68.565 1.00 53.01 -0.648 OA +ATOM 777 N ALA A 94 48.193 -45.991 72.576 1.00 35.38 -0.346 N +ATOM 778 HN ALA A 94 48.076 -47.004 72.563 1.00 0.00 0.163 HD +ATOM 779 CA ALA A 94 49.053 -45.398 73.581 1.00 35.74 0.172 C +ATOM 780 C ALA A 94 50.286 -44.727 72.943 1.00 35.59 0.240 C +ATOM 781 O ALA A 94 50.643 -43.629 73.344 1.00 35.28 -0.271 OA +ATOM 782 CB ALA A 94 49.488 -46.434 74.590 1.00 36.18 0.042 C +ATOM 783 N GLN A 95 50.890 -45.371 71.947 1.00 33.87 -0.346 N +ATOM 784 HN GLN A 95 50.571 -46.311 71.713 1.00 0.00 0.163 HD +ATOM 785 CA GLN A 95 51.989 -44.795 71.172 1.00 37.82 0.177 C +ATOM 786 C GLN A 95 51.596 -43.468 70.516 1.00 40.54 0.241 C +ATOM 787 O GLN A 95 52.244 -42.429 70.714 1.00 40.45 -0.271 OA +ATOM 788 CB GLN A 95 52.482 -45.793 70.111 1.00 38.55 0.044 C +ATOM 789 CG GLN A 95 53.623 -45.247 69.235 1.00 43.88 0.105 C +ATOM 790 CD GLN A 95 54.570 -46.305 68.672 1.00 45.09 0.215 C +ATOM 791 OE1 GLN A 95 54.226 -47.473 68.506 1.00 51.97 -0.274 OA +ATOM 792 NE2 GLN A 95 55.785 -45.890 68.394 1.00 56.41 -0.370 N +ATOM 793 1HE2 GLN A 95 56.417 -46.597 68.018 1.00 0.00 0.159 HD +ATOM 794 2HE2 GLN A 95 56.071 -44.921 68.532 1.00 0.00 0.159 HD +ATOM 795 N GLU A 96 50.516 -43.517 69.761 1.00 41.41 -0.346 N +ATOM 796 HN GLU A 96 50.044 -44.412 69.629 1.00 0.00 0.163 HD +ATOM 797 CA GLU A 96 49.982 -42.340 69.115 1.00 42.75 0.177 C +ATOM 798 C GLU A 96 49.559 -41.207 70.090 1.00 40.57 0.241 C +ATOM 799 O GLU A 96 49.725 -40.023 69.776 1.00 42.01 -0.271 OA +ATOM 800 CB GLU A 96 48.890 -42.784 68.114 1.00 50.11 0.045 C +ATOM 801 CG GLU A 96 47.574 -42.030 68.102 1.00 56.40 0.116 C +ATOM 802 CD GLU A 96 47.627 -40.687 67.414 1.00 61.19 0.172 C +ATOM 803 OE1 GLU A 96 48.723 -40.193 67.085 1.00 70.13 -0.648 OA +ATOM 804 OE2 GLU A 96 46.544 -40.116 67.205 1.00 67.28 -0.648 OA +ATOM 805 N GLU A 97 49.061 -41.536 71.283 1.00 39.33 -0.346 N +ATOM 806 HN GLU A 97 49.042 -42.513 71.575 1.00 0.00 0.163 HD +ATOM 807 CA GLU A 97 48.540 -40.492 72.178 1.00 36.43 0.177 C +ATOM 808 C GLU A 97 49.576 -39.895 73.122 1.00 37.62 0.241 C +ATOM 809 O GLU A 97 49.519 -38.706 73.403 1.00 36.28 -0.271 OA +ATOM 810 CB GLU A 97 47.354 -41.005 72.985 1.00 38.26 0.045 C +ATOM 811 CG GLU A 97 46.117 -41.260 72.139 1.00 41.28 0.116 C +ATOM 812 CD GLU A 97 45.120 -42.250 72.750 1.00 43.84 0.172 C +ATOM 813 OE1 GLU A 97 45.237 -42.575 73.947 1.00 41.83 -0.648 OA +ATOM 814 OE2 GLU A 97 44.220 -42.710 72.006 1.00 41.43 -0.648 OA +ATOM 815 N VAL A 98 50.479 -40.723 73.657 1.00 36.05 -0.346 N +ATOM 816 HN VAL A 98 50.470 -41.706 73.383 1.00 0.00 0.163 HD +ATOM 817 CA VAL A 98 51.483 -40.266 74.625 1.00 34.75 0.180 C +ATOM 818 C VAL A 98 52.929 -40.672 74.286 1.00 35.57 0.241 C +ATOM 819 O VAL A 98 53.811 -40.477 75.113 1.00 34.71 -0.271 OA +ATOM 820 CB VAL A 98 51.123 -40.749 76.048 1.00 34.09 0.009 C +ATOM 821 CG1 VAL A 98 49.740 -40.249 76.429 1.00 35.34 0.012 C +ATOM 822 CG2 VAL A 98 51.152 -42.264 76.189 1.00 32.08 0.012 C +ATOM 823 N GLY A 99 53.168 -41.235 73.094 1.00 35.83 -0.351 N +ATOM 824 HN GLY A 99 52.387 -41.403 72.460 1.00 0.00 0.163 HD +ATOM 825 CA GLY A 99 54.513 -41.615 72.678 1.00 38.31 0.225 C +ATOM 826 C GLY A 99 55.063 -42.920 73.241 1.00 44.31 0.236 C +ATOM 827 O GLY A 99 56.208 -43.292 72.948 1.00 45.74 -0.272 OA +ATOM 828 N LEU A 100 54.249 -43.658 73.993 1.00 44.35 -0.346 N +ATOM 829 HN LEU A 100 53.302 -43.327 74.178 1.00 0.00 0.163 HD +ATOM 830 CA LEU A 100 54.684 -44.930 74.557 1.00 43.24 0.177 C +ATOM 831 C LEU A 100 54.976 -45.954 73.477 1.00 41.46 0.241 C +ATOM 832 O LEU A 100 54.085 -46.313 72.725 1.00 44.91 -0.271 OA +ATOM 833 CB LEU A 100 53.611 -45.481 75.502 1.00 43.57 0.038 C +ATOM 834 CG LEU A 100 54.003 -46.688 76.353 1.00 46.01 -0.020 C +ATOM 835 CD1 LEU A 100 55.050 -46.328 77.419 1.00 41.28 0.009 C +ATOM 836 CD2 LEU A 100 52.744 -47.278 76.996 1.00 49.74 0.009 C +ATOM 837 N ARG A 101 56.197 -46.471 73.471 1.00 41.89 -0.346 N +ATOM 838 HN ARG A 101 56.829 -46.200 74.224 1.00 0.00 0.163 HD +ATOM 839 CA ARG A 101 56.700 -47.398 72.467 1.00 50.27 0.176 C +ATOM 840 C ARG A 101 56.473 -48.859 72.927 1.00 55.62 0.243 C +ATOM 841 O ARG A 101 56.548 -49.141 74.138 1.00 52.62 -0.271 OA +ATOM 842 CB ARG A 101 58.194 -47.154 72.261 1.00 57.13 0.036 C +ATOM 843 CG ARG A 101 58.609 -46.924 70.823 1.00 67.95 0.023 C +ATOM 844 CD ARG A 101 58.751 -45.446 70.522 1.00 71.36 0.138 C +ATOM 845 NE ARG A 101 60.033 -44.949 71.026 1.00 79.19 -0.227 N +ATOM 846 HE ARG A 101 60.549 -45.552 71.667 1.00 0.00 0.177 HD +ATOM 847 CZ ARG A 101 60.584 -43.769 70.716 1.00 84.76 0.665 C +ATOM 848 NH1 ARG A 101 59.976 -42.909 69.899 1.00 84.63 -0.235 N +ATOM 849 1HH1 ARG A 101 59.071 -43.159 69.501 1.00 0.00 0.174 HD +ATOM 850 2HH1 ARG A 101 60.396 -42.010 69.663 1.00 0.00 0.174 HD +ATOM 851 NH2 ARG A 101 61.767 -43.442 71.236 1.00 90.43 -0.235 N +ATOM 852 1HH2 ARG A 101 62.232 -44.100 71.861 1.00 0.00 0.174 HD +ATOM 853 2HH2 ARG A 101 62.187 -42.543 71.000 1.00 0.00 0.174 HD +ATOM 854 N PRO A 102 56.178 -49.789 71.987 1.00 61.94 -0.337 N +ATOM 855 CA PRO A 102 55.944 -51.157 72.480 1.00 61.92 0.179 C +ATOM 856 C PRO A 102 57.020 -51.861 73.309 1.00 52.83 0.241 C +ATOM 857 O PRO A 102 56.652 -52.629 74.178 1.00 47.86 -0.271 OA +ATOM 858 CB PRO A 102 55.558 -51.922 71.201 1.00 65.49 0.037 C +ATOM 859 CG PRO A 102 54.707 -50.901 70.481 1.00 67.58 0.022 C +ATOM 860 CD PRO A 102 55.382 -49.559 70.753 1.00 69.71 0.127 C +ATOM 861 N HIS A 103 58.303 -51.583 73.100 1.00 48.80 -0.346 N +ATOM 862 HN HIS A 103 58.568 -50.993 72.311 1.00 0.00 0.163 HD +ATOM 863 CA HIS A 103 59.353 -52.119 73.997 1.00 49.16 0.182 C +ATOM 864 C HIS A 103 59.353 -51.489 75.429 1.00 43.34 0.241 C +ATOM 865 O HIS A 103 59.983 -52.018 76.343 1.00 40.37 -0.271 OA +ATOM 866 CB HIS A 103 60.761 -52.012 73.342 1.00 56.47 0.093 C +ATOM 867 CG HIS A 103 61.308 -50.602 73.260 1.00 62.69 0.028 A +ATOM 868 ND1 HIS A 103 61.010 -49.735 72.223 1.00 59.93 -0.354 N +ATOM 869 HD1 HIS A 103 60.402 -49.950 71.433 1.00 0.00 0.166 HD +ATOM 870 CD2 HIS A 103 62.146 -49.921 74.083 1.00 61.50 0.114 A +ATOM 871 CE1 HIS A 103 61.635 -48.584 72.414 1.00 63.37 0.180 A +ATOM 872 NE2 HIS A 103 62.331 -48.669 73.534 1.00 64.44 -0.360 N +ATOM 873 HE2 HIS A 103 62.911 -47.929 73.929 1.00 0.00 0.166 HD +ATOM 874 N GLN A 104 58.644 -50.372 75.623 1.00 38.71 -0.346 N +ATOM 875 HN GLN A 104 58.150 -49.953 74.835 1.00 0.00 0.163 HD +ATOM 876 CA GLN A 104 58.561 -49.742 76.925 1.00 36.18 0.177 C +ATOM 877 C GLN A 104 57.395 -50.236 77.760 1.00 34.51 0.241 C +ATOM 878 O GLN A 104 57.155 -49.683 78.823 1.00 34.36 -0.271 OA +ATOM 879 CB GLN A 104 58.464 -48.236 76.772 1.00 36.94 0.044 C +ATOM 880 CG GLN A 104 59.595 -47.620 75.938 1.00 39.97 0.105 C +ATOM 881 CD GLN A 104 59.467 -46.114 75.823 1.00 44.07 0.215 C +ATOM 882 OE1 GLN A 104 60.278 -45.365 76.390 1.00 47.65 -0.274 OA +ATOM 883 NE2 GLN A 104 58.428 -45.654 75.125 1.00 35.37 -0.370 N +ATOM 884 1HE2 GLN A 104 58.342 -44.641 75.048 1.00 0.00 0.159 HD +ATOM 885 2HE2 GLN A 104 57.761 -46.270 74.659 1.00 0.00 0.159 HD +ATOM 886 N VAL A 105 56.673 -51.252 77.287 1.00 32.05 -0.346 N +ATOM 887 HN VAL A 105 56.955 -51.685 76.408 1.00 0.00 0.163 HD +ATOM 888 CA VAL A 105 55.506 -51.765 77.970 1.00 35.27 0.180 C +ATOM 889 C VAL A 105 55.426 -53.312 77.928 1.00 35.32 0.241 C +ATOM 890 O VAL A 105 55.592 -53.939 76.892 1.00 35.30 -0.271 OA +ATOM 891 CB VAL A 105 54.223 -51.062 77.453 1.00 39.33 0.009 C +ATOM 892 CG1 VAL A 105 54.134 -51.079 75.942 1.00 39.77 0.012 C +ATOM 893 CG2 VAL A 105 52.971 -51.693 78.054 1.00 41.53 0.012 C +ATOM 894 N GLU A 106 55.234 -53.918 79.098 1.00 37.08 -0.346 N +ATOM 895 HN GLU A 106 55.298 -53.362 79.950 1.00 0.00 0.163 HD +ATOM 896 CA GLU A 106 54.935 -55.347 79.217 1.00 37.24 0.177 C +ATOM 897 C GLU A 106 53.429 -55.502 79.607 1.00 36.88 0.241 C +ATOM 898 O GLU A 106 53.005 -55.161 80.728 1.00 34.68 -0.271 OA +ATOM 899 CB GLU A 106 55.849 -55.983 80.279 1.00 38.43 0.045 C +ATOM 900 CG GLU A 106 55.695 -57.497 80.440 1.00 39.94 0.116 C +ATOM 901 CD GLU A 106 56.467 -58.075 81.640 1.00 44.27 0.172 C +ATOM 902 OE1 GLU A 106 57.229 -57.347 82.352 1.00 41.42 -0.648 OA +ATOM 903 OE2 GLU A 106 56.292 -59.291 81.875 1.00 43.29 -0.648 OA +ATOM 904 N VAL A 107 52.632 -56.010 78.681 1.00 35.10 -0.346 N +ATOM 905 HN VAL A 107 53.011 -56.221 77.758 1.00 0.00 0.163 HD +ATOM 906 CA VAL A 107 51.226 -56.274 78.951 1.00 37.87 0.180 C +ATOM 907 C VAL A 107 51.141 -57.539 79.795 1.00 38.81 0.241 C +ATOM 908 O VAL A 107 51.579 -58.586 79.368 1.00 41.40 -0.271 OA +ATOM 909 CB VAL A 107 50.394 -56.435 77.654 1.00 37.12 0.009 C +ATOM 910 CG1 VAL A 107 48.929 -56.833 77.967 1.00 34.84 0.012 C +ATOM 911 CG2 VAL A 107 50.451 -55.135 76.841 1.00 37.15 0.012 C +ATOM 912 N VAL A 108 50.546 -57.421 80.973 1.00 40.22 -0.346 N +ATOM 913 HN VAL A 108 50.060 -56.551 81.189 1.00 0.00 0.163 HD +ATOM 914 CA VAL A 108 50.556 -58.478 81.970 1.00 42.81 0.180 C +ATOM 915 C VAL A 108 49.256 -59.288 81.955 1.00 41.99 0.241 C +ATOM 916 O VAL A 108 49.273 -60.500 82.254 1.00 38.32 -0.271 OA +ATOM 917 CB VAL A 108 50.730 -57.868 83.378 1.00 44.90 0.009 C +ATOM 918 CG1 VAL A 108 50.679 -58.947 84.438 1.00 50.76 0.012 C +ATOM 919 CG2 VAL A 108 52.034 -57.124 83.465 1.00 47.62 0.012 C +ATOM 920 N CYS A 109 48.142 -58.598 81.685 1.00 37.43 -0.345 N +ATOM 921 HN CYS A 109 48.228 -57.608 81.455 1.00 0.00 0.163 HD +ATOM 922 CA CYS A 109 46.821 -59.188 81.703 1.00 38.28 0.186 C +ATOM 923 C CYS A 109 45.692 -58.292 81.161 1.00 35.74 0.242 C +ATOM 924 O CYS A 109 45.811 -57.068 81.006 1.00 36.62 -0.271 OA +ATOM 925 CB CYS A 109 46.436 -59.602 83.126 1.00 41.13 0.120 C +ATOM 926 SG CYS A 109 45.841 -58.261 84.144 1.00 44.16 -0.095 SA +ATOM 927 N CYS A 110 44.577 -58.956 80.974 1.00 32.96 -0.345 N +ATOM 928 HN CYS A 110 44.575 -59.943 81.231 1.00 0.00 0.163 HD +ATOM 929 CA CYS A 110 43.362 -58.417 80.441 1.00 36.36 0.186 C +ATOM 930 C CYS A 110 42.308 -58.519 81.568 1.00 35.30 0.241 C +ATOM 931 O CYS A 110 41.987 -59.625 82.011 1.00 33.51 -0.271 OA +ATOM 932 CB CYS A 110 43.010 -59.324 79.248 1.00 39.15 0.120 C +ATOM 933 SG CYS A 110 41.462 -58.982 78.466 1.00 45.91 -0.095 SA +ATOM 934 N LEU A 111 41.813 -57.384 82.050 1.00 32.09 -0.346 N +ATOM 935 HN LEU A 111 42.162 -56.499 81.683 1.00 0.00 0.163 HD +ATOM 936 CA LEU A 111 40.787 -57.362 83.087 1.00 33.96 0.177 C +ATOM 937 C LEU A 111 39.376 -57.516 82.492 1.00 39.33 0.241 C +ATOM 938 O LEU A 111 39.223 -57.618 81.267 1.00 37.97 -0.271 OA +ATOM 939 CB LEU A 111 40.880 -56.079 83.931 1.00 33.41 0.038 C +ATOM 940 CG LEU A 111 42.079 -56.016 84.880 1.00 35.96 -0.020 C +ATOM 941 CD1 LEU A 111 42.150 -54.675 85.569 1.00 37.43 0.009 C +ATOM 942 CD2 LEU A 111 42.036 -57.122 85.910 1.00 38.47 0.009 C +ATOM 943 N VAL A 112 38.362 -57.582 83.373 1.00 38.80 -0.346 N +ATOM 944 HN VAL A 112 38.575 -57.558 84.370 1.00 0.00 0.163 HD +ATOM 945 CA VAL A 112 36.973 -57.687 82.956 1.00 41.17 0.180 C +ATOM 946 C VAL A 112 36.563 -56.575 82.013 1.00 37.12 0.243 C +ATOM 947 O VAL A 112 36.704 -55.405 82.353 1.00 35.84 -0.271 OA +ATOM 948 CB VAL A 112 35.912 -57.695 84.124 1.00 45.86 0.009 C +ATOM 949 CG1 VAL A 112 35.853 -59.070 84.767 1.00 49.79 0.012 C +ATOM 950 CG2 VAL A 112 36.124 -56.594 85.159 1.00 45.73 0.012 C +ATOM 951 N PRO A 113 35.988 -56.941 80.861 1.00 35.69 -0.337 N +ATOM 952 CA PRO A 113 35.512 -55.900 79.965 1.00 38.34 0.179 C +ATOM 953 C PRO A 113 34.248 -55.285 80.464 1.00 36.47 0.241 C +ATOM 954 O PRO A 113 33.573 -55.858 81.300 1.00 38.09 -0.271 OA +ATOM 955 CB PRO A 113 35.272 -56.618 78.652 1.00 39.67 0.037 C +ATOM 956 CG PRO A 113 35.098 -58.037 79.008 1.00 40.57 0.022 C +ATOM 957 CD PRO A 113 35.941 -58.267 80.239 1.00 37.94 0.127 C +ATOM 958 N CYS A 114 33.916 -54.102 79.983 0.62 36.75 -0.345 N +ATOM 959 HN CYS A 114 34.556 -53.592 79.374 1.00 0.00 0.163 HD +ATOM 960 CA CYS A 114 32.642 -53.546 80.330 0.62 36.31 0.186 C +ATOM 961 C CYS A 114 31.810 -53.308 79.055 0.62 35.41 0.241 C +ATOM 962 O CYS A 114 32.342 -53.140 77.957 0.62 31.55 -0.271 OA +ATOM 963 CB CYS A 114 32.799 -52.324 81.219 0.62 39.27 0.120 C +ATOM 964 SG CYS A 114 33.592 -50.894 80.493 0.62 44.60 -0.095 SA +ATOM 965 N LEU A 115 30.497 -53.388 79.238 0.62 34.25 -0.346 N +ATOM 966 HN LEU A 115 30.156 -53.516 80.191 1.00 0.00 0.163 HD +ATOM 967 CA LEU A 115 29.516 -53.305 78.173 0.62 34.77 0.177 C +ATOM 968 C LEU A 115 28.878 -51.956 78.273 0.62 33.65 0.241 C +ATOM 969 O LEU A 115 28.522 -51.538 79.350 0.62 31.93 -0.271 OA +ATOM 970 CB LEU A 115 28.422 -54.359 78.367 0.62 34.77 0.038 C +ATOM 971 CG LEU A 115 28.779 -55.812 78.087 0.62 37.48 -0.020 C +ATOM 972 CD1 LEU A 115 27.644 -56.725 78.536 0.62 37.36 0.009 C +ATOM 973 CD2 LEU A 115 29.117 -56.026 76.607 0.62 38.72 0.009 C +ATOM 974 N ILE A 116 28.705 -51.279 77.154 0.62 35.75 -0.346 N +ATOM 975 HN ILE A 116 29.089 -51.632 76.277 1.00 0.00 0.163 HD +ATOM 976 CA ILE A 116 27.965 -50.028 77.175 0.62 38.69 0.180 C +ATOM 977 C ILE A 116 27.109 -49.909 75.911 0.62 38.38 0.241 C +ATOM 978 O ILE A 116 27.475 -50.440 74.854 0.62 37.65 -0.271 OA +ATOM 979 CB ILE A 116 28.918 -48.827 77.511 0.62 43.46 0.013 C +ATOM 980 CG1 ILE A 116 28.493 -47.497 76.847 0.62 45.09 0.002 C +ATOM 981 CG2 ILE A 116 30.393 -49.161 77.231 0.62 41.40 0.012 C +ATOM 982 CD1 ILE A 116 28.957 -47.324 75.414 0.62 46.93 0.005 C +ATOM 983 N ASP A 117 25.940 -49.276 76.051 0.62 38.85 -0.345 N +ATOM 984 HN ASP A 117 25.614 -49.056 76.992 1.00 0.00 0.163 HD +ATOM 985 CA ASP A 117 25.101 -48.882 74.905 0.62 42.60 0.186 C +ATOM 986 C ASP A 117 24.512 -50.050 74.080 0.62 41.04 0.241 C +ATOM 987 O ASP A 117 24.185 -49.885 72.903 0.62 42.15 -0.271 OA +ATOM 988 CB ASP A 117 25.923 -47.934 74.008 0.62 46.21 0.147 C +ATOM 989 CG ASP A 117 25.078 -47.114 73.051 0.62 50.41 0.175 C +ATOM 990 OD1 ASP A 117 24.030 -46.597 73.480 0.62 46.23 -0.648 OA +ATOM 991 OD2 ASP A 117 25.489 -46.987 71.863 0.62 57.63 -0.648 OA +ATOM 992 N THR A 118 24.375 -51.221 74.703 0.62 38.25 -0.344 N +ATOM 993 HN THR A 118 24.623 -51.262 75.692 1.00 0.00 0.163 HD +ATOM 994 CA THR A 118 23.888 -52.469 74.063 0.62 39.96 0.205 C +ATOM 995 C THR A 118 24.888 -53.116 73.092 0.62 39.45 0.243 C +ATOM 996 O THR A 118 25.020 -54.351 73.095 0.62 38.57 -0.271 OA +ATOM 997 CB THR A 118 22.446 -52.391 73.404 0.62 39.22 0.146 C +ATOM 998 OG1 THR A 118 22.511 -52.124 71.994 0.62 35.19 -0.393 OA +ATOM 999 HG1 THR A 118 23.079 -52.759 71.573 1.00 0.00 0.210 HD +ATOM 1000 CG2 THR A 118 21.527 -51.364 74.086 0.62 38.80 0.042 C +ATOM 1001 N ASP A 119 25.633 -52.298 72.339 1.00 37.68 -0.345 N +ATOM 1002 HN ASP A 119 25.675 -51.310 72.588 1.00 0.00 0.163 HD +ATOM 1003 CA ASP A 119 26.403 -52.767 71.153 1.00 39.48 0.186 C +ATOM 1004 C ASP A 119 27.941 -52.600 71.237 1.00 38.17 0.241 C +ATOM 1005 O ASP A 119 28.642 -52.847 70.259 1.00 40.01 -0.271 OA +ATOM 1006 CB ASP A 119 25.891 -52.021 69.901 1.00 40.81 0.147 C +ATOM 1007 CG ASP A 119 26.050 -50.471 69.980 1.00 47.37 0.175 C +ATOM 1008 OD1 ASP A 119 26.634 -49.883 70.942 1.00 47.19 -0.648 OA +ATOM 1009 OD2 ASP A 119 25.529 -49.813 69.055 1.00 57.19 -0.648 OA +ATOM 1010 N THR A 120 28.460 -52.205 72.395 1.00 34.82 -0.344 N +ATOM 1011 HN THR A 120 27.865 -52.197 73.223 1.00 0.00 0.163 HD +ATOM 1012 CA THR A 120 29.853 -51.782 72.524 1.00 35.28 0.205 C +ATOM 1013 C THR A 120 30.551 -52.424 73.720 1.00 31.90 0.243 C +ATOM 1014 O THR A 120 29.994 -52.454 74.829 1.00 31.92 -0.271 OA +ATOM 1015 CB THR A 120 29.938 -50.233 72.644 1.00 35.52 0.146 C +ATOM 1016 OG1 THR A 120 29.340 -49.645 71.487 1.00 36.26 -0.393 OA +ATOM 1017 HG1 THR A 120 29.392 -48.699 71.560 1.00 0.00 0.210 HD +ATOM 1018 CG2 THR A 120 31.362 -49.765 72.785 1.00 33.89 0.042 C +ATOM 1019 N LEU A 121 31.781 -52.881 73.488 1.00 29.55 -0.346 N +ATOM 1020 HN LEU A 121 32.186 -52.728 72.565 1.00 0.00 0.163 HD +ATOM 1021 CA LEU A 121 32.585 -53.593 74.489 1.00 31.19 0.177 C +ATOM 1022 C LEU A 121 34.003 -52.970 74.597 1.00 31.50 0.241 C +ATOM 1023 O LEU A 121 34.737 -52.913 73.612 1.00 30.46 -0.271 OA +ATOM 1024 CB LEU A 121 32.683 -55.100 74.143 1.00 32.35 0.038 C +ATOM 1025 CG LEU A 121 33.456 -56.002 75.132 1.00 34.98 -0.020 C +ATOM 1026 CD1 LEU A 121 32.577 -56.521 76.228 1.00 38.04 0.009 C +ATOM 1027 CD2 LEU A 121 34.083 -57.205 74.472 1.00 40.55 0.009 C +ATOM 1028 N ILE A 122 34.371 -52.543 75.809 1.00 30.84 -0.346 N +ATOM 1029 HN ILE A 122 33.696 -52.636 76.568 1.00 0.00 0.163 HD +ATOM 1030 CA ILE A 122 35.667 -51.954 76.124 1.00 31.03 0.180 C +ATOM 1031 C ILE A 122 36.539 -52.905 76.947 1.00 31.21 0.241 C +ATOM 1032 O ILE A 122 36.148 -53.278 78.044 1.00 33.15 -0.271 OA +ATOM 1033 CB ILE A 122 35.452 -50.649 76.863 1.00 33.39 0.013 C +ATOM 1034 CG1 ILE A 122 34.487 -49.787 76.010 1.00 35.07 0.002 C +ATOM 1035 CG2 ILE A 122 36.791 -49.935 77.090 1.00 35.99 0.012 C +ATOM 1036 CD1 ILE A 122 34.317 -48.368 76.454 1.00 36.35 0.005 C +ATOM 1037 N THR A 123 37.701 -53.298 76.405 1.00 28.27 -0.344 N +ATOM 1038 HN THR A 123 37.975 -52.916 75.500 1.00 0.00 0.163 HD +ATOM 1039 CA THR A 123 38.576 -54.240 77.055 1.00 30.68 0.205 C +ATOM 1040 C THR A 123 39.821 -53.551 77.680 1.00 31.58 0.245 C +ATOM 1041 O THR A 123 40.621 -52.977 76.956 1.00 29.26 -0.271 OA +ATOM 1042 CB THR A 123 39.038 -55.317 76.062 1.00 34.39 0.146 C +ATOM 1043 OG1 THR A 123 37.898 -55.921 75.447 1.00 36.79 -0.393 OA +ATOM 1044 HG1 THR A 123 38.184 -56.587 74.833 1.00 0.00 0.210 HD +ATOM 1045 CG2 THR A 123 39.848 -56.421 76.781 1.00 37.28 0.042 C +ATOM 1046 N PRO A 124 39.979 -53.611 79.025 1.00 33.11 -0.337 N +ATOM 1047 CA PRO A 124 41.137 -53.017 79.695 1.00 32.76 0.179 C +ATOM 1048 C PRO A 124 42.309 -53.968 79.885 1.00 31.67 0.241 C +ATOM 1049 O PRO A 124 42.114 -55.069 80.350 1.00 34.29 -0.271 OA +ATOM 1050 CB PRO A 124 40.575 -52.589 81.039 1.00 32.68 0.037 C +ATOM 1051 CG PRO A 124 39.435 -53.495 81.312 1.00 32.13 0.022 C +ATOM 1052 CD PRO A 124 38.951 -54.029 80.000 1.00 33.86 0.127 C +ATOM 1053 N PHE A 125 43.507 -53.532 79.489 1.00 30.91 -0.346 N +ATOM 1054 HN PHE A 125 43.555 -52.636 79.004 1.00 0.00 0.163 HD +ATOM 1055 CA PHE A 125 44.752 -54.261 79.709 1.00 30.40 0.180 C +ATOM 1056 C PHE A 125 45.627 -53.506 80.692 1.00 32.91 0.241 C +ATOM 1057 O PHE A 125 45.730 -52.273 80.625 1.00 33.90 -0.271 OA +ATOM 1058 CB PHE A 125 45.510 -54.426 78.388 1.00 31.68 0.073 C +ATOM 1059 CG PHE A 125 44.773 -55.260 77.375 1.00 28.44 -0.056 A +ATOM 1060 CD1 PHE A 125 43.843 -54.671 76.517 1.00 29.71 0.007 A +ATOM 1061 CD2 PHE A 125 44.994 -56.618 77.291 1.00 26.37 0.007 A +ATOM 1062 CE1 PHE A 125 43.122 -55.442 75.617 1.00 27.00 0.001 A +ATOM 1063 CE2 PHE A 125 44.292 -57.401 76.388 1.00 26.31 0.001 A +ATOM 1064 CZ PHE A 125 43.353 -56.816 75.561 1.00 26.70 0.000 A +ATOM 1065 N VAL A 126 46.251 -54.236 81.617 1.00 33.99 -0.346 N +ATOM 1066 HN VAL A 126 46.037 -55.230 81.693 1.00 0.00 0.163 HD +ATOM 1067 CA VAL A 126 47.230 -53.651 82.521 1.00 31.85 0.180 C +ATOM 1068 C VAL A 126 48.646 -53.845 81.942 1.00 30.56 0.241 C +ATOM 1069 O VAL A 126 49.009 -54.945 81.487 1.00 31.33 -0.271 OA +ATOM 1070 CB VAL A 126 47.127 -54.252 83.933 1.00 32.36 0.009 C +ATOM 1071 CG1 VAL A 126 48.132 -53.569 84.879 1.00 31.62 0.012 C +ATOM 1072 CG2 VAL A 126 45.707 -54.102 84.477 1.00 30.36 0.012 C +ATOM 1073 N GLY A 127 49.430 -52.773 81.962 1.00 29.15 -0.351 N +ATOM 1074 HN GLY A 127 49.074 -51.917 82.388 1.00 0.00 0.163 HD +ATOM 1075 CA GLY A 127 50.781 -52.764 81.401 1.00 32.33 0.225 C +ATOM 1076 C GLY A 127 51.803 -52.185 82.365 1.00 32.39 0.236 C +ATOM 1077 O GLY A 127 51.545 -51.150 82.963 1.00 33.56 -0.272 OA +ATOM 1078 N LEU A 128 52.933 -52.873 82.536 1.00 33.76 -0.346 N +ATOM 1079 HN LEU A 128 53.006 -53.802 82.122 1.00 0.00 0.163 HD +ATOM 1080 CA LEU A 128 54.077 -52.351 83.295 1.00 39.76 0.177 C +ATOM 1081 C LEU A 128 54.947 -51.498 82.396 1.00 36.18 0.241 C +ATOM 1082 O LEU A 128 55.404 -51.972 81.343 1.00 31.92 -0.271 OA +ATOM 1083 CB LEU A 128 54.977 -53.472 83.810 1.00 45.46 0.038 C +ATOM 1084 CG LEU A 128 54.498 -54.489 84.826 1.00 54.84 -0.020 C +ATOM 1085 CD1 LEU A 128 55.748 -55.150 85.416 1.00 63.50 0.009 C +ATOM 1086 CD2 LEU A 128 53.650 -53.853 85.927 1.00 60.33 0.009 C +ATOM 1087 N ILE A 129 55.183 -50.268 82.826 1.00 36.95 -0.346 N +ATOM 1088 HN ILE A 129 54.857 -50.009 83.757 1.00 0.00 0.163 HD +ATOM 1089 CA ILE A 129 55.892 -49.257 82.027 1.00 39.29 0.180 C +ATOM 1090 C ILE A 129 57.350 -49.180 82.462 1.00 41.40 0.241 C +ATOM 1091 O ILE A 129 57.643 -49.184 83.662 1.00 37.13 -0.271 OA +ATOM 1092 CB ILE A 129 55.258 -47.853 82.201 1.00 41.48 0.013 C +ATOM 1093 CG1 ILE A 129 53.760 -47.865 81.808 1.00 45.58 0.002 C +ATOM 1094 CG2 ILE A 129 56.007 -46.802 81.401 1.00 41.82 0.012 C +ATOM 1095 CD1 ILE A 129 53.448 -48.534 80.478 1.00 44.87 0.005 C +ATOM 1096 N ASP A 130 58.240 -49.097 81.467 1.00 45.21 -0.345 N +ATOM 1097 HN ASP A 130 57.895 -49.180 80.511 1.00 0.00 0.163 HD +ATOM 1098 CA ASP A 130 59.677 -48.895 81.661 1.00 45.92 0.186 C +ATOM 1099 C ASP A 130 59.959 -47.682 82.524 1.00 42.79 0.241 C +ATOM 1100 O ASP A 130 59.352 -46.624 82.350 1.00 41.85 -0.271 OA +ATOM 1101 CB ASP A 130 60.397 -48.750 80.310 1.00 51.91 0.147 C +ATOM 1102 CG ASP A 130 61.919 -48.745 80.452 1.00 60.62 0.175 C +ATOM 1103 OD1 ASP A 130 62.527 -49.815 80.736 1.00 63.35 -0.648 OA +ATOM 1104 OD2 ASP A 130 62.502 -47.650 80.289 1.00 59.38 -0.648 OA +ATOM 1105 N HIS A 131 60.893 -47.841 83.459 1.00 45.40 -0.346 N +ATOM 1106 HN HIS A 131 61.347 -48.749 83.558 1.00 0.00 0.163 HD +ATOM 1107 CA HIS A 131 61.290 -46.733 84.359 1.00 48.16 0.182 C +ATOM 1108 C HIS A 131 61.873 -45.501 83.638 1.00 42.84 0.241 C +ATOM 1109 O HIS A 131 61.808 -44.422 84.188 1.00 45.62 -0.271 OA +ATOM 1110 CB HIS A 131 62.222 -47.211 85.511 1.00 49.88 0.093 C +ATOM 1111 CG HIS A 131 63.662 -47.381 85.123 1.00 57.22 0.028 A +ATOM 1112 ND1 HIS A 131 64.123 -48.448 84.374 1.00 59.34 -0.354 N +ATOM 1113 HD1 HIS A 131 63.545 -49.205 84.010 1.00 0.00 0.166 HD +ATOM 1114 CD2 HIS A 131 64.749 -46.624 85.403 1.00 65.67 0.114 A +ATOM 1115 CE1 HIS A 131 65.427 -48.335 84.203 1.00 61.39 0.180 A +ATOM 1116 NE2 HIS A 131 65.832 -47.234 84.810 1.00 66.33 -0.360 N +ATOM 1117 HE2 HIS A 131 66.792 -46.891 84.835 1.00 0.00 0.166 HD +ATOM 1118 N ASN A 132 62.419 -45.659 82.430 1.00 45.12 -0.346 N +ATOM 1119 HN ASN A 132 62.466 -46.601 82.041 1.00 0.00 0.163 HD +ATOM 1120 CA ASN A 132 62.964 -44.531 81.619 1.00 49.18 0.185 C +ATOM 1121 C ASN A 132 61.980 -43.869 80.625 1.00 51.05 0.241 C +ATOM 1122 O ASN A 132 62.396 -43.030 79.842 1.00 48.52 -0.271 OA +ATOM 1123 CB ASN A 132 64.247 -44.987 80.844 1.00 49.54 0.137 C +ATOM 1124 CG ASN A 132 65.426 -45.339 81.779 1.00 55.45 0.217 C +ATOM 1125 OD1 ASN A 132 66.286 -46.169 81.434 1.00 51.19 -0.274 OA +ATOM 1126 ND2 ASN A 132 65.462 -44.715 82.971 1.00 49.45 -0.370 N +ATOM 1127 1HD2 ASN A 132 66.240 -44.947 83.588 1.00 0.00 0.159 HD +ATOM 1128 2HD2 ASN A 132 64.757 -44.034 83.254 1.00 0.00 0.159 HD +ATOM 1129 N PHE A 133 60.699 -44.247 80.637 1.00 50.03 -0.346 N +ATOM 1130 HN PHE A 133 60.402 -44.971 81.292 1.00 0.00 0.163 HD +ATOM 1131 CA PHE A 133 59.704 -43.650 79.734 1.00 46.29 0.180 C +ATOM 1132 C PHE A 133 59.411 -42.202 80.099 1.00 43.18 0.241 C +ATOM 1133 O PHE A 133 59.225 -41.890 81.259 1.00 41.95 -0.271 OA +ATOM 1134 CB PHE A 133 58.365 -44.453 79.748 1.00 46.44 0.073 C +ATOM 1135 CG PHE A 133 57.221 -43.725 79.096 1.00 42.13 -0.056 A +ATOM 1136 CD1 PHE A 133 57.180 -43.562 77.710 1.00 40.44 0.007 A +ATOM 1137 CD2 PHE A 133 56.208 -43.164 79.860 1.00 42.94 0.007 A +ATOM 1138 CE1 PHE A 133 56.143 -42.877 77.116 1.00 41.07 0.001 A +ATOM 1139 CE2 PHE A 133 55.156 -42.481 79.256 1.00 41.65 0.001 A +ATOM 1140 CZ PHE A 133 55.122 -42.346 77.888 1.00 40.70 0.000 A +ATOM 1141 N GLN A 134 59.326 -41.334 79.095 1.00 46.95 -0.346 N +ATOM 1142 HN GLN A 134 59.557 -41.643 78.151 1.00 0.00 0.163 HD +ATOM 1143 CA GLN A 134 58.912 -39.953 79.307 1.00 51.92 0.177 C +ATOM 1144 C GLN A 134 57.797 -39.576 78.333 1.00 47.64 0.241 C +ATOM 1145 O GLN A 134 57.976 -39.630 77.124 1.00 43.15 -0.271 OA +ATOM 1146 CB GLN A 134 60.104 -39.011 79.122 1.00 61.18 0.044 C +ATOM 1147 CG GLN A 134 60.123 -37.879 80.136 1.00 71.29 0.105 C +ATOM 1148 CD GLN A 134 60.962 -38.221 81.351 1.00 81.99 0.215 C +ATOM 1149 OE1 GLN A 134 60.432 -38.499 82.427 1.00 86.33 -0.274 OA +ATOM 1150 NE2 GLN A 134 62.291 -38.227 81.174 1.00 91.78 -0.370 N +ATOM 1151 1HE2 GLN A 134 62.730 -37.997 80.283 1.00 0.00 0.159 HD +ATOM 1152 2HE2 GLN A 134 62.856 -38.457 81.992 1.00 0.00 0.159 HD +ATOM 1153 N ALA A 135 56.648 -39.195 78.878 1.00 50.07 -0.346 N +ATOM 1154 HN ALA A 135 56.594 -39.092 79.891 1.00 0.00 0.163 HD +ATOM 1155 CA ALA A 135 55.459 -38.918 78.077 1.00 50.98 0.172 C +ATOM 1156 C ALA A 135 55.669 -37.741 77.137 1.00 51.75 0.240 C +ATOM 1157 O ALA A 135 56.071 -36.654 77.584 1.00 47.91 -0.271 OA +ATOM 1158 CB ALA A 135 54.291 -38.614 79.002 1.00 55.18 0.042 C +ATOM 1159 N GLN A 136 55.372 -37.958 75.857 1.00 50.42 -0.346 N +ATOM 1160 HN GLN A 136 55.122 -38.905 75.572 1.00 0.00 0.163 HD +ATOM 1161 CA GLN A 136 55.386 -36.906 74.838 1.00 51.64 0.177 C +ATOM 1162 C GLN A 136 53.940 -36.738 74.334 1.00 45.39 0.243 C +ATOM 1163 O GLN A 136 53.552 -37.317 73.302 1.00 41.77 -0.271 OA +ATOM 1164 CB GLN A 136 56.351 -37.272 73.682 1.00 57.66 0.044 C +ATOM 1165 CG GLN A 136 57.473 -38.219 74.065 1.00 66.44 0.105 C +ATOM 1166 CD GLN A 136 58.585 -38.268 73.032 1.00 73.73 0.215 C +ATOM 1167 OE1 GLN A 136 58.813 -39.294 72.368 1.00 79.89 -0.274 OA +ATOM 1168 NE2 GLN A 136 59.288 -37.153 72.888 1.00 77.90 -0.370 N +ATOM 1169 1HE2 GLN A 136 59.101 -36.311 73.433 1.00 0.00 0.159 HD +ATOM 1170 2HE2 GLN A 136 60.035 -37.186 72.194 1.00 0.00 0.159 HD +ATOM 1171 N PRO A 137 53.105 -35.984 75.073 1.00 45.29 -0.337 N +ATOM 1172 CA PRO A 137 51.692 -35.879 74.638 1.00 48.48 0.179 C +ATOM 1173 C PRO A 137 51.498 -35.430 73.162 1.00 48.36 0.241 C +ATOM 1174 O PRO A 137 52.209 -34.535 72.693 1.00 56.45 -0.271 OA +ATOM 1175 CB PRO A 137 51.092 -34.830 75.602 1.00 48.60 0.037 C +ATOM 1176 CG PRO A 137 52.064 -34.632 76.714 1.00 46.59 0.022 C +ATOM 1177 CD PRO A 137 53.334 -35.370 76.394 1.00 46.92 0.127 C +ATOM 1178 N ASN A 138 50.573 -36.059 72.440 1.00 46.53 -0.346 N +ATOM 1179 HN ASN A 138 50.180 -36.933 72.790 1.00 0.00 0.163 HD +ATOM 1180 CA ASN A 138 50.101 -35.526 71.148 1.00 45.82 0.185 C +ATOM 1181 C ASN A 138 49.074 -34.430 71.474 1.00 43.72 0.243 C +ATOM 1182 O ASN A 138 48.030 -34.740 71.998 1.00 45.51 -0.271 OA +ATOM 1183 CB ASN A 138 49.511 -36.647 70.295 1.00 46.95 0.137 C +ATOM 1184 CG ASN A 138 48.870 -36.161 69.014 1.00 49.36 0.217 C +ATOM 1185 OD1 ASN A 138 48.661 -34.956 68.795 1.00 52.06 -0.274 OA +ATOM 1186 ND2 ASN A 138 48.516 -37.121 68.157 1.00 46.11 -0.370 N +ATOM 1187 1HD2 ASN A 138 48.688 -38.110 68.337 1.00 0.00 0.159 HD +ATOM 1188 2HD2 ASN A 138 48.084 -36.793 67.293 1.00 0.00 0.159 HD +ATOM 1189 N PRO A 139 49.381 -33.142 71.183 1.00 45.94 -0.337 N +ATOM 1190 CA PRO A 139 48.493 -32.037 71.585 1.00 46.66 0.179 C +ATOM 1191 C PRO A 139 47.123 -31.952 70.886 1.00 44.35 0.241 C +ATOM 1192 O PRO A 139 46.207 -31.285 71.397 1.00 42.54 -0.271 OA +ATOM 1193 CB PRO A 139 49.337 -30.789 71.297 1.00 45.91 0.037 C +ATOM 1194 CG PRO A 139 50.243 -31.208 70.205 1.00 45.33 0.022 C +ATOM 1195 CD PRO A 139 50.597 -32.623 70.524 1.00 46.02 0.127 C +ATOM 1196 N ALA A 140 46.963 -32.639 69.765 1.00 43.97 -0.346 N +ATOM 1197 HN ALA A 140 47.766 -33.094 69.331 1.00 0.00 0.163 HD +ATOM 1198 CA ALA A 140 45.638 -32.751 69.143 1.00 49.38 0.172 C +ATOM 1199 C ALA A 140 44.666 -33.606 69.978 1.00 50.37 0.240 C +ATOM 1200 O ALA A 140 43.456 -33.434 69.877 1.00 57.40 -0.271 OA +ATOM 1201 CB ALA A 140 45.763 -33.333 67.742 1.00 49.15 0.042 C +ATOM 1202 N GLU A 141 45.191 -34.534 70.776 1.00 49.04 -0.346 N +ATOM 1203 HN GLU A 141 46.203 -34.568 70.899 1.00 0.00 0.163 HD +ATOM 1204 CA GLU A 141 44.347 -35.515 71.488 1.00 47.69 0.177 C +ATOM 1205 C GLU A 141 44.412 -35.415 72.971 1.00 43.63 0.241 C +ATOM 1206 O GLU A 141 43.394 -35.588 73.638 1.00 40.98 -0.271 OA +ATOM 1207 CB GLU A 141 44.723 -36.917 71.070 1.00 48.31 0.045 C +ATOM 1208 CG GLU A 141 45.035 -36.956 69.602 1.00 46.53 0.116 C +ATOM 1209 CD GLU A 141 45.205 -38.329 69.096 1.00 45.45 0.172 C +ATOM 1210 OE1 GLU A 141 44.534 -38.641 68.117 1.00 49.22 -0.648 OA +ATOM 1211 OE2 GLU A 141 46.043 -39.067 69.635 1.00 51.44 -0.648 OA +ATOM 1212 N VAL A 142 45.597 -35.088 73.481 1.00 43.56 -0.346 N +ATOM 1213 HN VAL A 142 46.336 -34.801 72.839 1.00 0.00 0.163 HD +ATOM 1214 CA VAL A 142 45.894 -35.118 74.897 1.00 42.41 0.180 C +ATOM 1215 C VAL A 142 46.408 -33.740 75.324 1.00 42.62 0.241 C +ATOM 1216 O VAL A 142 47.402 -33.224 74.815 1.00 41.71 -0.271 OA +ATOM 1217 CB VAL A 142 46.923 -36.241 75.168 1.00 40.67 0.009 C +ATOM 1218 CG1 VAL A 142 47.579 -36.113 76.526 1.00 42.68 0.012 C +ATOM 1219 CG2 VAL A 142 46.240 -37.581 75.060 1.00 39.35 0.012 C +ATOM 1220 N LYS A 143 45.720 -33.169 76.286 1.00 46.74 -0.346 N +ATOM 1221 HN LYS A 143 44.916 -33.663 76.675 1.00 0.00 0.163 HD +ATOM 1222 CA LYS A 143 46.064 -31.849 76.822 1.00 48.60 0.176 C +ATOM 1223 C LYS A 143 47.081 -31.942 77.967 1.00 46.18 0.241 C +ATOM 1224 O LYS A 143 47.749 -30.975 78.254 1.00 43.02 -0.271 OA +ATOM 1225 CB LYS A 143 44.760 -31.148 77.244 1.00 50.41 0.035 C +ATOM 1226 CG LYS A 143 44.867 -30.086 78.293 1.00 59.11 0.004 C +ATOM 1227 CD LYS A 143 43.517 -29.421 78.476 1.00 67.27 0.027 C +ATOM 1228 CE LYS A 143 43.564 -28.445 79.636 1.00 72.89 0.229 C +ATOM 1229 NZ LYS A 143 42.255 -27.750 79.740 1.00 82.81 -0.079 N +ATOM 1230 HZ1 LYS A 143 42.287 -27.094 80.520 1.00 0.00 0.274 HD +ATOM 1231 HZ2 LYS A 143 41.474 -28.402 79.813 1.00 0.00 0.274 HD +ATOM 1232 HZ3 LYS A 143 41.984 -27.300 78.865 1.00 0.00 0.274 HD +ATOM 1233 N ASP A 144 47.191 -33.107 78.613 1.00 46.02 -0.346 N +ATOM 1234 HN ASP A 144 46.687 -33.915 78.248 1.00 0.00 0.163 HD +ATOM 1235 CA ASP A 144 48.001 -33.278 79.820 1.00 43.28 0.186 C +ATOM 1236 C ASP A 144 48.119 -34.773 80.196 1.00 44.02 0.241 C +ATOM 1237 O ASP A 144 47.266 -35.583 79.832 1.00 43.72 -0.271 OA +ATOM 1238 CB ASP A 144 47.349 -32.507 80.981 1.00 45.29 0.147 C +ATOM 1239 CG ASP A 144 48.281 -32.299 82.161 1.00 45.89 0.175 C +ATOM 1240 OD1 ASP A 144 49.495 -32.607 82.023 1.00 42.02 -0.648 OA +ATOM 1241 OD2 ASP A 144 47.779 -31.808 83.218 1.00 43.84 -0.648 OA +ATOM 1242 N VAL A 145 49.181 -35.109 80.923 1.00 43.16 -0.346 N +ATOM 1243 HN VAL A 145 49.852 -34.373 81.146 1.00 0.00 0.163 HD +ATOM 1244 CA VAL A 145 49.461 -36.457 81.429 1.00 42.31 0.180 C +ATOM 1245 C VAL A 145 49.917 -36.330 82.887 1.00 42.41 0.241 C +ATOM 1246 O VAL A 145 50.764 -35.507 83.178 1.00 49.58 -0.271 OA +ATOM 1247 CB VAL A 145 50.556 -37.117 80.580 1.00 43.78 0.009 C +ATOM 1248 CG1 VAL A 145 51.028 -38.416 81.181 1.00 47.06 0.012 C +ATOM 1249 CG2 VAL A 145 50.053 -37.367 79.160 1.00 45.79 0.012 C +ATOM 1250 N PHE A 146 49.344 -37.118 83.798 1.00 40.95 -0.346 N +ATOM 1251 HN PHE A 146 48.591 -37.739 83.503 1.00 0.00 0.163 HD +ATOM 1252 CA PHE A 146 49.753 -37.129 85.211 1.00 38.97 0.180 C +ATOM 1253 C PHE A 146 49.759 -38.533 85.862 1.00 37.90 0.241 C +ATOM 1254 O PHE A 146 49.128 -39.471 85.362 1.00 35.49 -0.271 OA +ATOM 1255 CB PHE A 146 48.889 -36.143 86.018 1.00 40.82 0.073 C +ATOM 1256 CG PHE A 146 47.418 -36.519 86.122 1.00 43.77 -0.056 A +ATOM 1257 CD1 PHE A 146 46.566 -36.398 85.032 1.00 47.03 0.007 A +ATOM 1258 CD2 PHE A 146 46.886 -36.961 87.318 1.00 43.78 0.007 A +ATOM 1259 CE1 PHE A 146 45.222 -36.730 85.132 1.00 46.66 0.001 A +ATOM 1260 CE2 PHE A 146 45.543 -37.281 87.426 1.00 46.63 0.001 A +ATOM 1261 CZ PHE A 146 44.713 -37.179 86.326 1.00 45.96 0.000 A +ATOM 1262 N LEU A 147 50.463 -38.654 86.992 1.00 37.08 -0.346 N +ATOM 1263 HN LEU A 147 50.996 -37.849 87.320 1.00 0.00 0.163 HD +ATOM 1264 CA LEU A 147 50.505 -39.890 87.783 1.00 34.47 0.177 C +ATOM 1265 C LEU A 147 49.710 -39.728 89.073 1.00 35.11 0.241 C +ATOM 1266 O LEU A 147 49.635 -38.642 89.614 1.00 36.17 -0.271 OA +ATOM 1267 CB LEU A 147 51.941 -40.284 88.137 1.00 34.58 0.038 C +ATOM 1268 CG LEU A 147 52.931 -40.486 86.986 1.00 37.15 -0.020 C +ATOM 1269 CD1 LEU A 147 54.301 -40.903 87.497 1.00 36.36 0.009 C +ATOM 1270 CD2 LEU A 147 52.426 -41.527 86.013 1.00 37.83 0.009 C +ATOM 1271 N VAL A 148 49.106 -40.821 89.549 1.00 32.18 -0.346 N +ATOM 1272 HN VAL A 148 49.077 -41.659 88.968 1.00 0.00 0.163 HD +ATOM 1273 CA VAL A 148 48.491 -40.859 90.859 1.00 31.27 0.180 C +ATOM 1274 C VAL A 148 49.021 -42.096 91.554 1.00 33.03 0.243 C +ATOM 1275 O VAL A 148 49.004 -43.182 90.967 1.00 39.17 -0.271 OA +ATOM 1276 CB VAL A 148 46.956 -40.979 90.772 1.00 29.77 0.009 C +ATOM 1277 CG1 VAL A 148 46.351 -40.968 92.167 1.00 30.91 0.012 C +ATOM 1278 CG2 VAL A 148 46.371 -39.865 89.906 1.00 29.74 0.012 C +ATOM 1279 N PRO A 149 49.491 -41.963 92.795 1.00 33.01 -0.337 N +ATOM 1280 CA PRO A 149 49.832 -43.197 93.505 1.00 35.93 0.179 C +ATOM 1281 C PRO A 149 48.623 -44.162 93.647 1.00 36.93 0.241 C +ATOM 1282 O PRO A 149 47.497 -43.731 93.943 1.00 33.85 -0.271 OA +ATOM 1283 CB PRO A 149 50.268 -42.707 94.893 1.00 35.48 0.037 C +ATOM 1284 CG PRO A 149 50.506 -41.247 94.733 1.00 36.55 0.022 C +ATOM 1285 CD PRO A 149 49.549 -40.795 93.683 1.00 34.88 0.127 C +ATOM 1286 N LEU A 150 48.899 -45.448 93.477 1.00 35.23 -0.346 N +ATOM 1287 HN LEU A 150 49.874 -45.726 93.365 1.00 0.00 0.163 HD +ATOM 1288 CA LEU A 150 47.878 -46.476 93.443 1.00 35.34 0.177 C +ATOM 1289 C LEU A 150 47.116 -46.540 94.767 1.00 35.90 0.241 C +ATOM 1290 O LEU A 150 45.881 -46.687 94.781 1.00 36.11 -0.271 OA +ATOM 1291 CB LEU A 150 48.529 -47.819 93.082 1.00 33.81 0.038 C +ATOM 1292 CG LEU A 150 47.628 -48.967 92.697 1.00 33.39 -0.020 C +ATOM 1293 CD1 LEU A 150 46.808 -48.683 91.439 1.00 34.51 0.009 C +ATOM 1294 CD2 LEU A 150 48.503 -50.183 92.491 1.00 34.34 0.009 C +ATOM 1295 N ALA A 151 47.848 -46.342 95.855 1.00 33.43 -0.346 N +ATOM 1296 HN ALA A 151 48.853 -46.210 95.745 1.00 0.00 0.163 HD +ATOM 1297 CA ALA A 151 47.286 -46.304 97.203 1.00 34.25 0.172 C +ATOM 1298 C ALA A 151 46.248 -45.206 97.446 1.00 34.72 0.240 C +ATOM 1299 O ALA A 151 45.422 -45.332 98.338 1.00 40.40 -0.271 OA +ATOM 1300 CB ALA A 151 48.407 -46.177 98.230 1.00 32.93 0.042 C +ATOM 1301 N TYR A 152 46.283 -44.121 96.688 1.00 34.70 -0.346 N +ATOM 1302 HN TYR A 152 47.038 -44.004 96.012 1.00 0.00 0.163 HD +ATOM 1303 CA TYR A 152 45.251 -43.083 96.806 1.00 34.07 0.180 C +ATOM 1304 C TYR A 152 43.803 -43.650 96.633 1.00 36.70 0.241 C +ATOM 1305 O TYR A 152 42.830 -43.185 97.272 1.00 33.31 -0.271 OA +ATOM 1306 CB TYR A 152 45.519 -41.974 95.779 1.00 34.02 0.073 C +ATOM 1307 CG TYR A 152 44.378 -41.015 95.659 1.00 36.97 -0.056 A +ATOM 1308 CD1 TYR A 152 44.298 -39.875 96.465 1.00 34.72 0.010 A +ATOM 1309 CD2 TYR A 152 43.347 -41.264 94.744 1.00 36.72 0.010 A +ATOM 1310 CE1 TYR A 152 43.228 -38.997 96.338 1.00 37.55 0.037 A +ATOM 1311 CE2 TYR A 152 42.269 -40.417 94.623 1.00 37.37 0.037 A +ATOM 1312 CZ TYR A 152 42.196 -39.286 95.422 1.00 39.79 0.065 A +ATOM 1313 OH TYR A 152 41.081 -38.468 95.290 1.00 40.92 -0.361 OA +ATOM 1314 HH TYR A 152 41.031 -37.693 95.837 1.00 0.00 0.217 HD +ATOM 1315 N PHE A 153 43.666 -44.655 95.774 1.00 33.73 -0.346 N +ATOM 1316 HN PHE A 153 44.492 -45.078 95.351 1.00 0.00 0.163 HD +ATOM 1317 CA PHE A 153 42.345 -45.154 95.435 1.00 36.78 0.180 C +ATOM 1318 C PHE A 153 41.734 -46.006 96.547 1.00 37.10 0.241 C +ATOM 1319 O PHE A 153 40.530 -46.259 96.519 1.00 36.18 -0.271 OA +ATOM 1320 CB PHE A 153 42.348 -45.844 94.066 1.00 33.77 0.073 C +ATOM 1321 CG PHE A 153 42.716 -44.917 92.976 1.00 33.93 -0.056 A +ATOM 1322 CD1 PHE A 153 41.780 -43.992 92.498 1.00 34.82 0.007 A +ATOM 1323 CD2 PHE A 153 44.016 -44.866 92.489 1.00 32.25 0.007 A +ATOM 1324 CE1 PHE A 153 42.119 -43.089 91.492 1.00 31.67 0.001 A +ATOM 1325 CE2 PHE A 153 44.365 -43.954 91.504 1.00 31.84 0.001 A +ATOM 1326 CZ PHE A 153 43.413 -43.067 91.006 1.00 33.28 0.000 A +ATOM 1327 N LEU A 154 42.545 -46.380 97.533 1.00 36.01 -0.346 N +ATOM 1328 HN LEU A 154 43.552 -46.263 97.417 1.00 0.00 0.163 HD +ATOM 1329 CA LEU A 154 42.036 -46.953 98.777 1.00 38.29 0.177 C +ATOM 1330 C LEU A 154 41.511 -45.940 99.767 1.00 39.00 0.241 C +ATOM 1331 O LEU A 154 40.717 -46.322 100.582 1.00 43.24 -0.271 OA +ATOM 1332 CB LEU A 154 43.105 -47.799 99.477 1.00 41.60 0.038 C +ATOM 1333 CG LEU A 154 43.759 -48.886 98.630 1.00 44.01 -0.020 C +ATOM 1334 CD1 LEU A 154 44.818 -49.601 99.434 1.00 47.04 0.009 C +ATOM 1335 CD2 LEU A 154 42.689 -49.837 98.136 1.00 43.81 0.009 C +ATOM 1336 N HIS A 155 41.956 -44.679 99.724 1.00 41.18 -0.346 N +ATOM 1337 HN HIS A 155 42.683 -44.448 99.047 1.00 0.00 0.163 HD +ATOM 1338 CA HIS A 155 41.450 -43.596 100.608 1.00 41.06 0.182 C +ATOM 1339 C HIS A 155 41.330 -42.287 99.845 1.00 41.30 0.243 C +ATOM 1340 O HIS A 155 42.041 -41.322 100.147 1.00 38.08 -0.271 OA +ATOM 1341 CB HIS A 155 42.397 -43.396 101.795 1.00 40.54 0.093 C +ATOM 1342 CG HIS A 155 42.461 -44.579 102.691 1.00 43.84 0.028 A +ATOM 1343 ND1 HIS A 155 41.411 -44.938 103.516 1.00 43.62 -0.354 N +ATOM 1344 HD1 HIS A 155 40.532 -44.430 103.611 1.00 0.00 0.166 HD +ATOM 1345 CD2 HIS A 155 43.422 -45.518 102.866 1.00 47.38 0.114 A +ATOM 1346 CE1 HIS A 155 41.731 -46.047 104.163 1.00 47.55 0.180 A +ATOM 1347 NE2 HIS A 155 42.951 -46.414 103.798 1.00 47.51 -0.360 N +ATOM 1348 HE2 HIS A 155 43.457 -47.227 104.150 1.00 0.00 0.166 HD +ATOM 1349 N PRO A 156 40.446 -42.254 98.836 1.00 41.39 -0.337 N +ATOM 1350 CA PRO A 156 40.317 -41.075 97.991 1.00 44.86 0.179 C +ATOM 1351 C PRO A 156 39.544 -39.960 98.672 1.00 47.63 0.241 C +ATOM 1352 O PRO A 156 38.779 -40.216 99.605 1.00 51.08 -0.271 OA +ATOM 1353 CB PRO A 156 39.507 -41.607 96.799 1.00 45.94 0.037 C +ATOM 1354 CG PRO A 156 38.626 -42.646 97.408 1.00 43.94 0.022 C +ATOM 1355 CD PRO A 156 39.494 -43.312 98.441 1.00 42.58 0.127 C +ATOM 1356 N GLN A 157 39.742 -38.739 98.198 1.00 49.08 -0.346 N +ATOM 1357 HN GLN A 157 40.499 -38.592 97.531 1.00 0.00 0.163 HD +ATOM 1358 CA GLN A 157 38.926 -37.597 98.588 1.00 53.91 0.177 C +ATOM 1359 C GLN A 157 37.696 -37.529 97.658 1.00 53.60 0.241 C +ATOM 1360 O GLN A 157 37.821 -37.263 96.458 1.00 51.02 -0.271 OA +ATOM 1361 CB GLN A 157 39.758 -36.310 98.518 1.00 59.51 0.044 C +ATOM 1362 CG GLN A 157 39.014 -35.070 98.982 1.00 70.73 0.105 C +ATOM 1363 CD GLN A 157 39.866 -33.821 98.898 1.00 80.51 0.215 C +ATOM 1364 OE1 GLN A 157 40.884 -33.709 99.590 1.00 87.07 -0.274 OA +ATOM 1365 NE2 GLN A 157 39.458 -32.868 98.045 1.00 77.15 -0.370 N +ATOM 1366 1HE2 GLN A 157 38.618 -32.960 97.474 1.00 0.00 0.159 HD +ATOM 1367 2HE2 GLN A 157 40.032 -32.027 97.988 1.00 0.00 0.159 HD +ATOM 1368 N VAL A 158 36.513 -37.754 98.221 1.00 56.70 -0.346 N +ATOM 1369 HN VAL A 158 36.461 -37.815 99.238 1.00 0.00 0.163 HD +ATOM 1370 CA VAL A 158 35.277 -37.919 97.444 1.00 57.24 0.180 C +ATOM 1371 C VAL A 158 34.440 -36.643 97.457 1.00 55.94 0.241 C +ATOM 1372 O VAL A 158 34.413 -35.929 98.436 1.00 55.57 -0.271 OA +ATOM 1373 CB VAL A 158 34.422 -39.089 98.002 1.00 59.29 0.009 C +ATOM 1374 CG1 VAL A 158 33.294 -39.467 97.025 1.00 57.86 0.012 C +ATOM 1375 CG2 VAL A 158 35.308 -40.290 98.315 1.00 57.64 0.012 C +ATOM 1376 N HIS A 159 33.773 -36.369 96.351 1.00 66.62 -0.346 N +ATOM 1377 HN HIS A 159 33.921 -36.968 95.539 1.00 0.00 0.163 HD +ATOM 1378 CA HIS A 159 32.838 -35.259 96.226 1.00 74.27 0.182 C +ATOM 1379 C HIS A 159 31.590 -35.810 95.505 1.00 73.67 0.241 C +ATOM 1380 O HIS A 159 31.723 -36.636 94.609 1.00 71.50 -0.271 OA +ATOM 1381 CB HIS A 159 33.507 -34.097 95.469 1.00 79.66 0.093 C +ATOM 1382 CG HIS A 159 32.597 -32.929 95.234 1.00 96.86 0.028 A +ATOM 1383 ND1 HIS A 159 32.284 -32.017 96.222 1.00103.33 -0.354 N +ATOM 1384 HD1 HIS A 159 32.638 -32.039 97.179 1.00 0.00 0.166 HD +ATOM 1385 CD2 HIS A 159 31.910 -32.541 94.132 1.00 98.20 0.114 A +ATOM 1386 CE1 HIS A 159 31.455 -31.111 95.735 1.00102.94 0.180 A +ATOM 1387 NE2 HIS A 159 31.210 -31.406 94.470 1.00 99.64 -0.360 N +ATOM 1388 HE2 HIS A 159 30.601 -30.878 93.846 1.00 0.00 0.166 HD +ATOM 1389 N ASP A 160 30.385 -35.385 95.899 1.00 81.63 -0.345 N +ATOM 1390 HN ASP A 160 30.323 -34.658 96.612 1.00 0.00 0.163 HD +ATOM 1391 CA ASP A 160 29.136 -35.944 95.325 1.00 80.52 0.186 C +ATOM 1392 C ASP A 160 28.389 -34.943 94.420 1.00 78.90 0.241 C +ATOM 1393 O ASP A 160 28.156 -33.809 94.826 1.00 78.40 -0.271 OA +ATOM 1394 CB ASP A 160 28.252 -36.480 96.456 1.00 83.53 0.147 C +ATOM 1395 CG ASP A 160 28.927 -37.619 97.251 1.00 84.35 0.175 C +ATOM 1396 OD1 ASP A 160 29.861 -38.272 96.732 1.00 90.65 -0.648 OA +ATOM 1397 OD2 ASP A 160 28.526 -37.870 98.406 1.00 80.37 -0.648 OA +ATOM 1398 N GLN A 161 28.064 -35.362 93.190 1.00 81.05 -0.349 N +ATOM 1399 HN GLN A 161 28.293 -36.322 92.934 1.00 0.00 0.163 HD +ATOM 1400 CA GLN A 161 27.393 -34.516 92.181 1.00 83.40 0.142 C +ATOM 1401 C GLN A 161 26.061 -35.158 91.780 1.00 90.25 0.255 C +ATOM 1402 O GLN A 161 25.349 -35.724 92.621 1.00 92.11 -0.305 OA +ATOM 1403 CB GLN A 161 28.282 -34.328 90.939 1.00 76.16 0.039 C +ATOM 1404 N ILE A 172 23.152 -39.627 93.085 1.00 95.75 -0.066 N +ATOM 1405 HN1 ILE A 172 22.341 -39.117 93.436 1.00 0.00 0.275 HD +ATOM 1406 HN2 ILE A 172 23.058 -40.635 93.207 1.00 0.00 0.275 HD +ATOM 1407 HN3 ILE A 172 23.210 -39.609 92.067 1.00 0.00 0.275 HD +ATOM 1408 CA ILE A 172 24.360 -39.103 93.718 1.00102.12 0.278 C +ATOM 1409 C ILE A 172 25.588 -39.875 93.187 1.00 92.50 0.249 C +ATOM 1410 O ILE A 172 25.788 -41.043 93.511 1.00 87.04 -0.271 OA +ATOM 1411 CB ILE A 172 24.228 -39.107 95.281 1.00110.62 0.021 C +ATOM 1412 CG1 ILE A 172 23.375 -37.897 95.772 1.00118.58 0.002 C +ATOM 1413 CG2 ILE A 172 25.585 -39.164 95.994 1.00106.91 0.012 C +ATOM 1414 CD1 ILE A 172 23.903 -36.495 95.464 1.00118.96 0.005 C +ATOM 1415 N ASN A 173 26.393 -39.183 92.373 1.00 86.96 -0.346 N +ATOM 1416 HN ASN A 173 26.171 -38.200 92.218 1.00 0.00 0.163 HD +ATOM 1417 CA ASN A 173 27.576 -39.730 91.682 1.00 76.46 0.185 C +ATOM 1418 C ASN A 173 28.872 -39.455 92.478 1.00 68.23 0.241 C +ATOM 1419 O ASN A 173 29.185 -38.292 92.724 1.00 66.16 -0.271 OA +ATOM 1420 CB ASN A 173 27.678 -39.061 90.290 1.00 72.76 0.137 C +ATOM 1421 CG ASN A 173 28.695 -39.728 89.374 1.00 74.47 0.217 C +ATOM 1422 OD1 ASN A 173 28.937 -40.930 89.464 1.00 76.50 -0.274 OA +ATOM 1423 ND2 ASN A 173 29.288 -38.947 88.475 1.00 72.89 -0.370 N +ATOM 1424 1HD2 ASN A 173 29.969 -39.394 87.861 1.00 0.00 0.159 HD +ATOM 1425 2HD2 ASN A 173 29.087 -37.950 88.400 1.00 0.00 0.159 HD +ATOM 1426 N HIS A 174 29.613 -40.505 92.865 1.00 64.26 -0.346 N +ATOM 1427 HN HIS A 174 29.258 -41.445 92.688 1.00 0.00 0.163 HD +ATOM 1428 CA HIS A 174 30.931 -40.357 93.541 1.00 67.34 0.182 C +ATOM 1429 C HIS A 174 32.069 -39.923 92.556 1.00 63.80 0.241 C +ATOM 1430 O HIS A 174 32.408 -40.665 91.637 1.00 64.81 -0.271 OA +ATOM 1431 CB HIS A 174 31.362 -41.652 94.252 1.00 68.44 0.093 C +ATOM 1432 CG HIS A 174 30.413 -42.133 95.309 1.00 74.76 0.028 A +ATOM 1433 ND1 HIS A 174 29.915 -41.316 96.301 1.00 78.48 -0.354 N +ATOM 1434 HD1 HIS A 174 30.121 -40.323 96.407 1.00 0.00 0.166 HD +ATOM 1435 CD2 HIS A 174 29.904 -43.367 95.548 1.00 75.60 0.114 A +ATOM 1436 CE1 HIS A 174 29.127 -42.023 97.095 1.00 79.79 0.180 A +ATOM 1437 NE2 HIS A 174 29.100 -43.270 96.656 1.00 76.57 -0.360 N +ATOM 1438 HE2 HIS A 174 28.569 -44.035 97.073 1.00 0.00 0.166 HD +ATOM 1439 N ILE A 175 32.628 -38.724 92.766 1.00 58.88 -0.346 N +ATOM 1440 HN ILE A 175 32.229 -38.142 93.502 1.00 0.00 0.163 HD +ATOM 1441 CA ILE A 175 33.773 -38.181 92.018 1.00 57.72 0.180 C +ATOM 1442 C ILE A 175 35.009 -38.110 92.945 1.00 53.42 0.241 C +ATOM 1443 O ILE A 175 34.887 -37.659 94.077 1.00 53.04 -0.271 OA +ATOM 1444 CB ILE A 175 33.444 -36.761 91.486 1.00 61.53 0.013 C +ATOM 1445 CG1 ILE A 175 32.264 -36.820 90.504 1.00 67.40 0.002 C +ATOM 1446 CG2 ILE A 175 34.653 -36.101 90.820 1.00 59.05 0.012 C +ATOM 1447 CD1 ILE A 175 31.643 -35.467 90.168 1.00 72.92 0.005 C +ATOM 1448 N PHE A 176 36.180 -38.559 92.466 1.00 45.34 -0.346 N +ATOM 1449 HN PHE A 176 36.190 -39.021 91.557 1.00 0.00 0.163 HD +ATOM 1450 CA PHE A 176 37.452 -38.414 93.196 1.00 41.28 0.180 C +ATOM 1451 C PHE A 176 38.154 -37.096 92.802 1.00 42.22 0.241 C +ATOM 1452 O PHE A 176 38.185 -36.745 91.622 1.00 38.08 -0.271 OA +ATOM 1453 CB PHE A 176 38.408 -39.587 92.903 1.00 39.65 0.073 C +ATOM 1454 CG PHE A 176 37.878 -40.975 93.251 1.00 39.52 -0.056 A +ATOM 1455 CD1 PHE A 176 36.806 -41.184 94.133 1.00 43.67 0.007 A +ATOM 1456 CD2 PHE A 176 38.490 -42.089 92.708 1.00 39.17 0.007 A +ATOM 1457 CE1 PHE A 176 36.360 -42.478 94.427 1.00 42.79 0.001 A +ATOM 1458 CE2 PHE A 176 38.065 -43.375 93.007 1.00 39.66 0.001 A +ATOM 1459 CZ PHE A 176 36.999 -43.573 93.870 1.00 41.64 0.000 A +ATOM 1460 N GLU A 177 38.711 -36.385 93.792 1.00 46.56 -0.346 N +ATOM 1461 HN GLU A 177 38.543 -36.692 94.750 1.00 0.00 0.163 HD +ATOM 1462 CA GLU A 177 39.556 -35.181 93.589 1.00 47.44 0.177 C +ATOM 1463 C GLU A 177 40.991 -35.510 94.007 1.00 44.06 0.241 C +ATOM 1464 O GLU A 177 41.227 -35.842 95.168 1.00 41.04 -0.271 OA +ATOM 1465 CB GLU A 177 39.088 -33.998 94.457 1.00 51.87 0.045 C +ATOM 1466 CG GLU A 177 37.590 -33.710 94.496 1.00 61.68 0.116 C +ATOM 1467 CD GLU A 177 37.081 -32.716 93.454 1.00 73.02 0.172 C +ATOM 1468 OE1 GLU A 177 35.920 -32.269 93.624 1.00 89.23 -0.648 OA +ATOM 1469 OE2 GLU A 177 37.797 -32.382 92.478 1.00 79.63 -0.648 OA +ATOM 1470 N TYR A 178 41.943 -35.418 93.082 1.00 39.97 -0.346 N +ATOM 1471 HN TYR A 178 41.686 -35.168 92.127 1.00 0.00 0.163 HD +ATOM 1472 CA TYR A 178 43.349 -35.667 93.400 1.00 39.29 0.180 C +ATOM 1473 C TYR A 178 44.128 -34.370 93.178 1.00 39.15 0.241 C +ATOM 1474 O TYR A 178 44.085 -33.821 92.090 1.00 35.99 -0.271 OA +ATOM 1475 CB TYR A 178 43.961 -36.782 92.517 1.00 37.93 0.073 C +ATOM 1476 CG TYR A 178 45.464 -36.934 92.737 1.00 38.23 -0.056 A +ATOM 1477 CD1 TYR A 178 45.934 -37.511 93.899 1.00 40.01 0.010 A +ATOM 1478 CD2 TYR A 178 46.411 -36.433 91.821 1.00 38.58 0.010 A +ATOM 1479 CE1 TYR A 178 47.286 -37.641 94.147 1.00 39.83 0.037 A +ATOM 1480 CE2 TYR A 178 47.783 -36.554 92.063 1.00 37.71 0.037 A +ATOM 1481 CZ TYR A 178 48.204 -37.150 93.244 1.00 40.36 0.065 A +ATOM 1482 OH TYR A 178 49.528 -37.295 93.578 1.00 43.89 -0.361 OA +ATOM 1483 HH TYR A 178 49.816 -37.703 94.386 1.00 0.00 0.217 HD +ATOM 1484 N THR A 179 44.861 -33.919 94.196 1.00 40.00 -0.344 N +ATOM 1485 HN THR A 179 44.810 -34.408 95.090 1.00 0.00 0.163 HD +ATOM 1486 CA THR A 179 45.734 -32.755 94.084 1.00 41.28 0.205 C +ATOM 1487 C THR A 179 47.190 -33.230 94.024 1.00 39.55 0.243 C +ATOM 1488 O THR A 179 47.661 -33.897 94.925 1.00 40.85 -0.271 OA +ATOM 1489 CB THR A 179 45.521 -31.778 95.257 1.00 42.35 0.146 C +ATOM 1490 OG1 THR A 179 44.122 -31.442 95.364 1.00 43.90 -0.393 OA +ATOM 1491 HG1 THR A 179 43.991 -30.840 96.087 1.00 0.00 0.210 HD +ATOM 1492 CG2 THR A 179 46.346 -30.502 95.044 1.00 41.41 0.042 C +ATOM 1493 N ASN A 180 47.887 -32.906 92.942 1.00 40.92 -0.345 N +ATOM 1494 HN ASN A 180 47.443 -32.335 92.222 1.00 0.00 0.163 HD +ATOM 1495 CA ASN A 180 49.273 -33.341 92.747 1.00 41.07 0.185 C +ATOM 1496 C ASN A 180 50.169 -32.447 93.644 1.00 41.91 0.243 C +ATOM 1497 O ASN A 180 50.211 -31.240 93.440 1.00 37.18 -0.271 OA +ATOM 1498 CB ASN A 180 49.585 -33.208 91.259 1.00 40.83 0.137 C +ATOM 1499 CG ASN A 180 51.039 -33.443 90.910 1.00 43.25 0.217 C +ATOM 1500 OD1 ASN A 180 51.872 -33.844 91.726 1.00 43.18 -0.274 OA +ATOM 1501 ND2 ASN A 180 51.352 -33.165 89.660 1.00 49.24 -0.370 N +ATOM 1502 1HD2 ASN A 180 52.332 -33.323 89.425 1.00 0.00 0.159 HD +ATOM 1503 2HD2 ASN A 180 50.663 -32.833 88.985 1.00 0.00 0.159 HD +ATOM 1504 N PRO A 181 50.830 -33.023 94.670 1.00 41.45 -0.337 N +ATOM 1505 CA PRO A 181 51.630 -32.141 95.559 1.00 41.41 0.179 C +ATOM 1506 C PRO A 181 52.847 -31.469 94.864 1.00 41.55 0.241 C +ATOM 1507 O PRO A 181 53.379 -30.517 95.393 1.00 38.87 -0.271 OA +ATOM 1508 CB PRO A 181 52.089 -33.096 96.687 1.00 37.95 0.037 C +ATOM 1509 CG PRO A 181 52.103 -34.446 96.046 1.00 37.44 0.022 C +ATOM 1510 CD PRO A 181 50.916 -34.435 95.102 1.00 37.94 0.127 C +ATOM 1511 N GLU A 182 53.270 -31.957 93.701 1.00 48.11 -0.346 N +ATOM 1512 HN GLU A 182 52.866 -32.827 93.355 1.00 0.00 0.163 HD +ATOM 1513 CA GLU A 182 54.312 -31.276 92.888 1.00 55.23 0.177 C +ATOM 1514 C GLU A 182 53.981 -29.833 92.451 1.00 53.37 0.241 C +ATOM 1515 O GLU A 182 54.833 -28.944 92.585 1.00 52.11 -0.271 OA +ATOM 1516 CB GLU A 182 54.584 -32.070 91.622 1.00 63.66 0.045 C +ATOM 1517 CG GLU A 182 55.249 -33.418 91.844 1.00 70.17 0.116 C +ATOM 1518 CD GLU A 182 56.691 -33.301 92.291 1.00 76.68 0.172 C +ATOM 1519 OE1 GLU A 182 57.490 -32.539 91.656 1.00 78.01 -0.648 OA +ATOM 1520 OE2 GLU A 182 57.011 -33.997 93.279 1.00 77.72 -0.648 OA +ATOM 1521 N ASP A 183 52.762 -29.623 91.934 1.00 50.14 -0.346 N +ATOM 1522 HN ASP A 183 52.118 -30.413 91.898 1.00 0.00 0.163 HD +ATOM 1523 CA ASP A 183 52.290 -28.322 91.413 1.00 46.88 0.186 C +ATOM 1524 C ASP A 183 50.957 -27.763 91.965 1.00 47.74 0.241 C +ATOM 1525 O ASP A 183 50.512 -26.687 91.540 1.00 49.32 -0.271 OA +ATOM 1526 CB ASP A 183 52.192 -28.387 89.884 1.00 51.55 0.147 C +ATOM 1527 CG ASP A 183 51.175 -29.454 89.374 1.00 59.94 0.175 C +ATOM 1528 OD1 ASP A 183 50.174 -29.740 90.079 1.00 56.70 -0.648 OA +ATOM 1529 OD2 ASP A 183 51.384 -29.997 88.253 1.00 63.33 -0.648 OA +ATOM 1530 N GLY A 184 50.290 -28.471 92.873 1.00 48.75 -0.351 N +ATOM 1531 HN GLY A 184 50.684 -29.352 93.202 1.00 0.00 0.163 HD +ATOM 1532 CA GLY A 184 48.980 -28.010 93.423 1.00 48.14 0.225 C +ATOM 1533 C GLY A 184 47.736 -28.098 92.535 1.00 48.10 0.236 C +ATOM 1534 O GLY A 184 46.615 -27.701 92.963 1.00 44.86 -0.272 OA +ATOM 1535 N VAL A 185 47.907 -28.630 91.315 1.00 46.97 -0.346 N +ATOM 1536 HN VAL A 185 48.843 -28.912 91.024 1.00 0.00 0.163 HD +ATOM 1537 CA VAL A 185 46.784 -28.817 90.388 1.00 49.23 0.180 C +ATOM 1538 C VAL A 185 45.861 -29.963 90.824 1.00 48.09 0.241 C +ATOM 1539 O VAL A 185 46.337 -31.069 91.140 1.00 47.15 -0.271 OA +ATOM 1540 CB VAL A 185 47.265 -29.077 88.951 1.00 53.00 0.009 C +ATOM 1541 CG1 VAL A 185 46.077 -29.281 88.012 1.00 52.55 0.012 C +ATOM 1542 CG2 VAL A 185 48.117 -27.908 88.467 1.00 54.54 0.012 C +ATOM 1543 N THR A 186 44.557 -29.678 90.841 1.00 45.24 -0.344 N +ATOM 1544 HN THR A 186 44.260 -28.738 90.579 1.00 0.00 0.163 HD +ATOM 1545 CA THR A 186 43.540 -30.649 91.217 1.00 49.39 0.205 C +ATOM 1546 C THR A 186 42.806 -31.240 90.004 1.00 50.32 0.243 C +ATOM 1547 O THR A 186 42.266 -30.518 89.183 1.00 56.10 -0.271 OA +ATOM 1548 CB THR A 186 42.576 -30.044 92.234 1.00 48.73 0.146 C +ATOM 1549 OG1 THR A 186 43.307 -29.801 93.443 1.00 51.19 -0.393 OA +ATOM 1550 HG1 THR A 186 44.029 -29.217 93.242 1.00 0.00 0.210 HD +ATOM 1551 CG2 THR A 186 41.405 -30.992 92.561 1.00 50.83 0.042 C +ATOM 1552 N TYR A 187 42.820 -32.566 89.899 1.00 49.05 -0.346 N +ATOM 1553 HN TYR A 187 43.309 -33.107 90.613 1.00 0.00 0.163 HD +ATOM 1554 CA TYR A 187 42.169 -33.278 88.811 1.00 45.18 0.180 C +ATOM 1555 C TYR A 187 40.944 -34.012 89.354 1.00 43.86 0.241 C +ATOM 1556 O TYR A 187 40.936 -34.480 90.499 1.00 46.53 -0.271 OA +ATOM 1557 CB TYR A 187 43.127 -34.289 88.181 1.00 44.66 0.073 C +ATOM 1558 CG TYR A 187 44.406 -33.739 87.588 1.00 47.77 -0.056 A +ATOM 1559 CD1 TYR A 187 44.477 -33.357 86.237 1.00 51.01 0.010 A +ATOM 1560 CD2 TYR A 187 45.568 -33.620 88.363 1.00 46.66 0.010 A +ATOM 1561 CE1 TYR A 187 45.666 -32.866 85.688 1.00 52.60 0.037 A +ATOM 1562 CE2 TYR A 187 46.761 -33.145 87.821 1.00 45.74 0.037 A +ATOM 1563 CZ TYR A 187 46.816 -32.763 86.491 1.00 52.06 0.065 A +ATOM 1564 OH TYR A 187 48.011 -32.285 85.961 1.00 55.22 -0.361 OA +ATOM 1565 HH TYR A 187 48.788 -32.215 86.503 1.00 0.00 0.217 HD +ATOM 1566 N GLN A 188 39.921 -34.114 88.513 1.00 45.54 -0.346 N +ATOM 1567 HN GLN A 188 39.979 -33.619 87.623 1.00 0.00 0.163 HD +ATOM 1568 CA GLN A 188 38.712 -34.898 88.790 1.00 47.75 0.177 C +ATOM 1569 C GLN A 188 38.759 -36.217 88.038 1.00 42.01 0.241 C +ATOM 1570 O GLN A 188 38.942 -36.214 86.820 1.00 37.37 -0.271 OA +ATOM 1571 CB GLN A 188 37.452 -34.165 88.339 1.00 52.13 0.044 C +ATOM 1572 CG GLN A 188 37.152 -32.895 89.122 1.00 64.21 0.105 C +ATOM 1573 CD GLN A 188 35.655 -32.616 89.224 1.00 73.90 0.215 C +ATOM 1574 OE1 GLN A 188 34.880 -32.810 88.254 1.00 74.13 -0.274 OA +ATOM 1575 NE2 GLN A 188 35.231 -32.174 90.410 1.00 77.49 -0.370 N +ATOM 1576 1HE2 GLN A 188 35.860 -32.017 91.197 1.00 0.00 0.159 HD +ATOM 1577 2HE2 GLN A 188 34.231 -31.988 90.478 1.00 0.00 0.159 HD +ATOM 1578 N ILE A 189 38.537 -37.311 88.763 1.00 37.57 -0.346 N +ATOM 1579 HN ILE A 189 38.369 -37.202 89.763 1.00 0.00 0.163 HD +ATOM 1580 CA ILE A 189 38.522 -38.652 88.205 1.00 39.16 0.180 C +ATOM 1581 C ILE A 189 37.138 -39.291 88.487 1.00 38.46 0.241 C +ATOM 1582 O ILE A 189 36.720 -39.355 89.639 1.00 35.51 -0.271 OA +ATOM 1583 CB ILE A 189 39.674 -39.522 88.808 1.00 37.52 0.013 C +ATOM 1584 CG1 ILE A 189 41.023 -38.798 88.680 1.00 40.66 0.002 C +ATOM 1585 CG2 ILE A 189 39.759 -40.876 88.107 1.00 36.87 0.012 C +ATOM 1586 CD1 ILE A 189 42.213 -39.479 89.339 1.00 39.16 0.005 C +ATOM 1587 N LYS A 190 36.468 -39.805 87.447 1.00 39.34 -0.346 N +ATOM 1588 HN LYS A 190 36.904 -39.799 86.525 1.00 0.00 0.163 HD +ATOM 1589 CA LYS A 190 35.134 -40.372 87.595 1.00 40.00 0.176 C +ATOM 1590 C LYS A 190 34.765 -41.434 86.565 1.00 37.97 0.240 C +ATOM 1591 O LYS A 190 35.551 -41.743 85.648 1.00 37.04 -0.271 OA +ATOM 1592 CB LYS A 190 34.120 -39.241 87.558 1.00 47.31 0.035 C +ATOM 1593 CG LYS A 190 34.053 -38.467 86.248 1.00 49.59 0.004 C +ATOM 1594 CD LYS A 190 33.435 -37.090 86.473 1.00 54.86 0.027 C +ATOM 1595 CE LYS A 190 33.615 -36.145 85.286 1.00 65.94 0.229 C +ATOM 1596 NZ LYS A 190 34.181 -34.823 85.736 1.00 73.66 -0.079 N +ATOM 1597 HZ1 LYS A 190 34.301 -34.192 84.944 1.00 0.00 0.274 HD +ATOM 1598 HZ2 LYS A 190 35.049 -34.942 86.259 1.00 0.00 0.274 HD +ATOM 1599 HZ3 LYS A 190 33.615 -34.401 86.472 1.00 0.00 0.274 HD +ATOM 1600 N GLY A 191 33.583 -42.037 86.739 1.00 36.71 -0.351 N +ATOM 1601 HN GLY A 191 33.032 -41.839 87.574 1.00 0.00 0.163 HD +ATOM 1602 CA GLY A 191 33.075 -42.978 85.740 1.00 36.94 0.225 C +ATOM 1603 C GLY A 191 33.874 -44.277 85.661 1.00 36.06 0.236 C +ATOM 1604 O GLY A 191 34.414 -44.728 86.681 1.00 37.33 -0.272 OA +ATOM 1605 N MET A 192 33.957 -44.855 84.463 0.62 35.83 -0.346 N +ATOM 1606 HN MET A 192 33.505 -44.410 83.664 1.00 0.00 0.163 HD +ATOM 1607 CA MET A 192 34.675 -46.103 84.267 0.62 39.92 0.177 C +ATOM 1608 C MET A 192 36.167 -45.970 84.642 0.62 35.52 0.241 C +ATOM 1609 O MET A 192 36.758 -46.910 85.184 0.62 32.10 -0.271 OA +ATOM 1610 CB MET A 192 34.502 -46.635 82.826 0.62 45.02 0.045 C +ATOM 1611 CG MET A 192 35.253 -45.864 81.733 0.62 54.72 0.076 C +ATOM 1612 SD MET A 192 35.430 -46.763 80.166 0.62 64.76 -0.173 SA +ATOM 1613 CE MET A 192 36.958 -46.032 79.570 0.62 61.72 0.089 C +ATOM 1614 N THR A 193 36.748 -44.802 84.349 1.00 31.49 -0.344 N +ATOM 1615 HN THR A 193 36.188 -44.084 83.889 1.00 0.00 0.163 HD +ATOM 1616 CA THR A 193 38.160 -44.499 84.658 1.00 30.45 0.205 C +ATOM 1617 C THR A 193 38.435 -44.664 86.145 1.00 29.69 0.243 C +ATOM 1618 O THR A 193 39.418 -45.332 86.550 1.00 33.11 -0.271 OA +ATOM 1619 CB THR A 193 38.547 -43.064 84.211 1.00 29.76 0.146 C +ATOM 1620 OG1 THR A 193 38.381 -42.925 82.786 1.00 28.98 -0.393 OA +ATOM 1621 HG1 THR A 193 38.618 -42.047 82.512 1.00 0.00 0.210 HD +ATOM 1622 CG2 THR A 193 40.004 -42.747 84.571 1.00 30.26 0.042 C +ATOM 1623 N ALA A 194 37.554 -44.097 86.952 1.00 26.63 -0.346 N +ATOM 1624 HN ALA A 194 36.810 -43.522 86.556 1.00 0.00 0.163 HD +ATOM 1625 CA ALA A 194 37.626 -44.280 88.411 1.00 28.29 0.172 C +ATOM 1626 C ALA A 194 37.317 -45.708 88.872 1.00 28.05 0.240 C +ATOM 1627 O ALA A 194 37.975 -46.183 89.787 1.00 28.53 -0.271 OA +ATOM 1628 CB ALA A 194 36.720 -43.282 89.134 1.00 27.49 0.042 C +ATOM 1629 N ASN A 195 36.337 -46.390 88.260 1.00 29.66 -0.346 N +ATOM 1630 HN ASN A 195 35.800 -45.940 87.519 1.00 0.00 0.163 HD +ATOM 1631 CA ASN A 195 36.019 -47.794 88.645 1.00 30.22 0.185 C +ATOM 1632 C ASN A 195 37.218 -48.724 88.432 1.00 27.43 0.241 C +ATOM 1633 O ASN A 195 37.546 -49.528 89.298 1.00 29.19 -0.271 OA +ATOM 1634 CB ASN A 195 34.799 -48.375 87.896 1.00 30.33 0.137 C +ATOM 1635 CG ASN A 195 33.515 -47.570 88.115 1.00 34.32 0.217 C +ATOM 1636 OD1 ASN A 195 33.375 -46.857 89.091 1.00 34.06 -0.274 OA +ATOM 1637 ND2 ASN A 195 32.571 -47.681 87.172 1.00 35.09 -0.370 N +ATOM 1638 1HD2 ASN A 195 32.688 -48.279 86.354 1.00 0.00 0.159 HD +ATOM 1639 2HD2 ASN A 195 31.716 -47.145 87.318 1.00 0.00 0.159 HD +ATOM 1640 N LEU A 196 37.878 -48.583 87.292 1.00 27.41 -0.346 N +ATOM 1641 HN LEU A 196 37.568 -47.866 86.636 1.00 0.00 0.163 HD +ATOM 1642 CA LEU A 196 39.042 -49.416 86.928 1.00 27.59 0.177 C +ATOM 1643 C LEU A 196 40.270 -49.138 87.814 1.00 28.32 0.241 C +ATOM 1644 O LEU A 196 41.033 -50.053 88.170 1.00 29.18 -0.271 OA +ATOM 1645 CB LEU A 196 39.378 -49.261 85.437 1.00 26.61 0.038 C +ATOM 1646 CG LEU A 196 38.334 -49.801 84.441 1.00 28.90 -0.020 C +ATOM 1647 CD1 LEU A 196 38.667 -49.387 83.011 1.00 31.33 0.009 C +ATOM 1648 CD2 LEU A 196 38.193 -51.312 84.478 1.00 28.43 0.009 C +ATOM 1649 N ALA A 197 40.447 -47.889 88.207 1.00 29.25 -0.346 N +ATOM 1650 HN ALA A 197 39.789 -47.165 87.918 1.00 0.00 0.163 HD +ATOM 1651 CA ALA A 197 41.589 -47.544 89.059 1.00 30.06 0.172 C +ATOM 1652 C ALA A 197 41.475 -48.205 90.446 1.00 29.66 0.240 C +ATOM 1653 O ALA A 197 42.463 -48.707 91.000 1.00 24.73 -0.271 OA +ATOM 1654 CB ALA A 197 41.710 -46.029 89.173 1.00 29.84 0.042 C +ATOM 1655 N VAL A 198 40.259 -48.169 91.002 1.00 30.34 -0.346 N +ATOM 1656 HN VAL A 198 39.514 -47.668 90.518 1.00 0.00 0.163 HD +ATOM 1657 CA VAL A 198 39.953 -48.826 92.290 1.00 28.25 0.180 C +ATOM 1658 C VAL A 198 40.135 -50.320 92.149 1.00 27.82 0.241 C +ATOM 1659 O VAL A 198 40.797 -50.917 92.974 1.00 30.61 -0.271 OA +ATOM 1660 CB VAL A 198 38.512 -48.462 92.786 1.00 28.88 0.009 C +ATOM 1661 CG1 VAL A 198 38.034 -49.342 93.930 1.00 29.05 0.012 C +ATOM 1662 CG2 VAL A 198 38.447 -47.000 93.217 1.00 28.99 0.012 C +ATOM 1663 N LEU A 199 39.591 -50.919 91.091 1.00 27.51 -0.346 N +ATOM 1664 HN LEU A 199 39.013 -50.378 90.448 1.00 0.00 0.163 HD +ATOM 1665 CA LEU A 199 39.813 -52.343 90.841 1.00 29.04 0.177 C +ATOM 1666 C LEU A 199 41.296 -52.763 90.901 1.00 29.26 0.241 C +ATOM 1667 O LEU A 199 41.652 -53.691 91.620 1.00 30.51 -0.271 OA +ATOM 1668 CB LEU A 199 39.214 -52.759 89.486 1.00 28.64 0.038 C +ATOM 1669 CG LEU A 199 39.448 -54.224 89.072 1.00 29.65 -0.020 C +ATOM 1670 CD1 LEU A 199 38.834 -55.218 90.043 1.00 32.44 0.009 C +ATOM 1671 CD2 LEU A 199 38.940 -54.482 87.665 1.00 30.94 0.009 C +ATOM 1672 N VAL A 200 42.133 -52.088 90.119 1.00 31.14 -0.346 N +ATOM 1673 HN VAL A 200 41.749 -51.345 89.535 1.00 0.00 0.163 HD +ATOM 1674 CA VAL A 200 43.595 -52.350 90.044 1.00 31.96 0.180 C +ATOM 1675 C VAL A 200 44.281 -52.191 91.418 1.00 33.55 0.241 C +ATOM 1676 O VAL A 200 45.065 -53.072 91.819 1.00 31.89 -0.271 OA +ATOM 1677 CB VAL A 200 44.270 -51.415 88.997 1.00 31.19 0.009 C +ATOM 1678 CG1 VAL A 200 45.779 -51.407 89.147 1.00 32.07 0.012 C +ATOM 1679 CG2 VAL A 200 43.922 -51.890 87.597 1.00 30.93 0.012 C +ATOM 1680 N ALA A 201 43.973 -51.090 92.125 1.00 30.45 -0.346 N +ATOM 1681 HN ALA A 201 43.411 -50.363 91.682 1.00 0.00 0.163 HD +ATOM 1682 CA ALA A 201 44.419 -50.894 93.522 1.00 30.09 0.172 C +ATOM 1683 C ALA A 201 44.035 -52.018 94.476 1.00 31.80 0.240 C +ATOM 1684 O ALA A 201 44.881 -52.460 95.260 1.00 31.62 -0.271 OA +ATOM 1685 CB ALA A 201 43.895 -49.589 94.069 1.00 30.49 0.042 C +ATOM 1686 N PHE A 202 42.781 -52.492 94.433 1.00 31.51 -0.346 N +ATOM 1687 HN PHE A 202 42.083 -52.039 93.843 1.00 0.00 0.163 HD +ATOM 1688 CA PHE A 202 42.410 -53.681 95.248 1.00 31.08 0.180 C +ATOM 1689 C PHE A 202 43.227 -54.911 94.846 1.00 32.96 0.241 C +ATOM 1690 O PHE A 202 43.785 -55.600 95.699 1.00 31.71 -0.271 OA +ATOM 1691 CB PHE A 202 40.927 -54.081 95.130 1.00 29.37 0.073 C +ATOM 1692 CG PHE A 202 39.952 -53.123 95.742 1.00 29.58 -0.056 A +ATOM 1693 CD1 PHE A 202 40.318 -52.184 96.718 1.00 30.42 0.007 A +ATOM 1694 CD2 PHE A 202 38.606 -53.213 95.379 1.00 31.16 0.007 A +ATOM 1695 CE1 PHE A 202 39.362 -51.313 97.268 1.00 32.11 0.001 A +ATOM 1696 CE2 PHE A 202 37.646 -52.361 95.935 1.00 33.52 0.001 A +ATOM 1697 CZ PHE A 202 38.028 -51.395 96.881 1.00 31.65 0.000 A +ATOM 1698 N ILE A 203 43.273 -55.213 93.549 1.00 31.76 -0.346 N +ATOM 1699 HN ILE A 203 42.810 -54.614 92.865 1.00 0.00 0.163 HD +ATOM 1700 CA ILE A 203 43.993 -56.411 93.113 1.00 31.80 0.180 C +ATOM 1701 C ILE A 203 45.417 -56.480 93.675 1.00 30.97 0.241 C +ATOM 1702 O ILE A 203 45.842 -57.522 94.115 1.00 32.27 -0.271 OA +ATOM 1703 CB ILE A 203 44.011 -56.547 91.582 1.00 29.88 0.013 C +ATOM 1704 CG1 ILE A 203 42.615 -56.932 91.089 1.00 31.22 0.002 C +ATOM 1705 CG2 ILE A 203 44.985 -57.633 91.144 1.00 31.22 0.012 C +ATOM 1706 CD1 ILE A 203 42.412 -56.800 89.584 1.00 31.70 0.005 C +ATOM 1707 N ILE A 204 46.136 -55.364 93.641 1.00 33.28 -0.346 N +ATOM 1708 HN ILE A 204 45.665 -54.488 93.414 1.00 0.00 0.163 HD +ATOM 1709 CA ILE A 204 47.576 -55.334 93.915 1.00 33.93 0.180 C +ATOM 1710 C ILE A 204 47.918 -55.068 95.381 1.00 33.13 0.241 C +ATOM 1711 O ILE A 204 48.932 -55.556 95.854 1.00 32.45 -0.271 OA +ATOM 1712 CB ILE A 204 48.280 -54.264 93.017 1.00 35.48 0.013 C +ATOM 1713 CG1 ILE A 204 48.244 -54.680 91.535 1.00 35.26 0.002 C +ATOM 1714 CG2 ILE A 204 49.740 -54.070 93.406 1.00 36.71 0.012 C +ATOM 1715 CD1 ILE A 204 48.712 -53.599 90.590 1.00 35.62 0.005 C +ATOM 1716 N LEU A 205 47.120 -54.253 96.073 1.00 34.19 -0.346 N +ATOM 1717 HN LEU A 205 46.256 -53.921 95.645 1.00 0.00 0.163 HD +ATOM 1718 CA LEU A 205 47.454 -53.824 97.430 1.00 35.43 0.177 C +ATOM 1719 C LEU A 205 46.708 -54.548 98.558 1.00 36.13 0.241 C +ATOM 1720 O LEU A 205 47.160 -54.484 99.689 1.00 36.79 -0.271 OA +ATOM 1721 CB LEU A 205 47.247 -52.323 97.590 1.00 34.69 0.038 C +ATOM 1722 CG LEU A 205 48.010 -51.393 96.654 1.00 38.12 -0.020 C +ATOM 1723 CD1 LEU A 205 47.594 -49.982 96.995 1.00 36.91 0.009 C +ATOM 1724 CD2 LEU A 205 49.541 -51.525 96.741 1.00 39.01 0.009 C +ATOM 1725 N GLU A 206 45.607 -55.231 98.273 1.00 36.81 -0.346 N +ATOM 1726 HN GLU A 206 45.279 -55.280 97.308 1.00 0.00 0.163 HD +ATOM 1727 CA GLU A 206 44.854 -55.918 99.334 1.00 42.36 0.177 C +ATOM 1728 C GLU A 206 45.680 -56.976 100.028 1.00 43.88 0.241 C +ATOM 1729 O GLU A 206 46.457 -57.657 99.379 1.00 41.67 -0.271 OA +ATOM 1730 CB GLU A 206 43.569 -56.571 98.834 1.00 41.28 0.045 C +ATOM 1731 CG GLU A 206 43.746 -57.881 98.078 1.00 45.02 0.116 C +ATOM 1732 CD GLU A 206 42.430 -58.463 97.579 1.00 51.22 0.172 C +ATOM 1733 OE1 GLU A 206 41.344 -57.945 97.947 1.00 51.29 -0.648 OA +ATOM 1734 OE2 GLU A 206 42.495 -59.435 96.799 1.00 55.34 -0.648 OA +ATOM 1735 N LYS A 207 45.480 -57.105 101.342 1.00 51.24 -0.346 N +ATOM 1736 HN LYS A 207 44.865 -56.433 101.802 1.00 0.00 0.163 HD +ATOM 1737 CA LYS A 207 46.095 -58.161 102.168 1.00 59.50 0.176 C +ATOM 1738 C LYS A 207 47.623 -58.238 102.023 1.00 60.98 0.241 C +ATOM 1739 O LYS A 207 48.122 -59.233 101.509 1.00 65.86 -0.271 OA +ATOM 1740 CB LYS A 207 45.476 -59.529 101.846 1.00 62.79 0.035 C +ATOM 1741 CG LYS A 207 44.059 -59.729 102.333 1.00 71.02 0.004 C +ATOM 1742 CD LYS A 207 43.709 -61.218 102.279 1.00 82.75 0.027 C +ATOM 1743 CE LYS A 207 44.291 -62.000 103.467 1.00 85.07 0.229 C +ATOM 1744 NZ LYS A 207 44.951 -63.258 103.017 1.00 86.02 -0.079 N +ATOM 1745 HZ1 LYS A 207 45.337 -63.777 103.806 1.00 0.00 0.274 HD +ATOM 1746 HZ2 LYS A 207 45.659 -63.075 102.306 1.00 0.00 0.274 HD +ATOM 1747 HZ3 LYS A 207 44.318 -63.835 102.463 1.00 0.00 0.274 HD +ATOM 1748 N LYS A 208 48.353 -57.199 102.453 1.00 65.75 -0.346 N +ATOM 1749 HN LYS A 208 47.871 -56.385 102.834 1.00 0.00 0.163 HD +ATOM 1750 CA LYS A 208 49.835 -57.190 102.395 1.00 81.45 0.176 C +ATOM 1751 C LYS A 208 50.469 -56.799 103.745 1.00 86.22 0.243 C +ATOM 1752 O LYS A 208 50.028 -55.816 104.356 1.00 73.38 -0.271 OA +ATOM 1753 CB LYS A 208 50.369 -56.249 101.285 1.00 89.25 0.035 C +ATOM 1754 CG LYS A 208 50.531 -56.906 99.913 1.00 91.32 0.004 C +ATOM 1755 CD LYS A 208 51.785 -56.470 99.170 1.00 92.88 0.027 C +ATOM 1756 CE LYS A 208 51.747 -54.999 98.807 1.00 92.46 0.229 C +ATOM 1757 NZ LYS A 208 52.588 -54.764 97.605 1.00 99.80 -0.079 N +ATOM 1758 HZ1 LYS A 208 52.562 -53.774 97.361 1.00 0.00 0.274 HD +ATOM 1759 HZ2 LYS A 208 52.319 -55.361 96.823 1.00 0.00 0.274 HD +ATOM 1760 HZ3 LYS A 208 53.541 -55.106 97.728 1.00 0.00 0.274 HD +ATOM 1761 N PRO A 209 51.506 -57.566 104.205 1.00 98.41 -0.337 N +ATOM 1762 CA PRO A 209 52.330 -57.170 105.378 1.00 99.39 0.179 C +ATOM 1763 C PRO A 209 53.065 -55.814 105.229 1.00 98.96 0.241 C +ATOM 1764 O PRO A 209 53.300 -55.369 104.104 1.00 95.41 -0.271 OA +ATOM 1765 CB PRO A 209 53.353 -58.319 105.493 1.00 98.81 0.037 C +ATOM 1766 CG PRO A 209 52.698 -59.496 104.846 1.00 96.59 0.022 C +ATOM 1767 CD PRO A 209 51.849 -58.935 103.741 1.00 96.01 0.127 C +ATOM 1768 N THR A 210 53.398 -55.171 106.353 1.00100.71 -0.346 N +ATOM 1769 HN THR A 210 53.020 -55.508 107.239 1.00 0.00 0.163 HD +ATOM 1770 CA THR A 210 54.290 -53.993 106.366 1.00104.85 0.174 C +ATOM 1771 C THR A 210 55.640 -54.361 107.005 1.00102.90 0.258 C +ATOM 1772 O THR A 210 56.683 -54.337 106.345 1.00 87.40 -0.305 OA +ATOM 1773 CB THR A 210 53.657 -52.764 107.082 1.00104.75 0.143 C +ATOM 1774 OG1 THR A 210 53.640 -52.948 108.509 1.00101.45 -0.393 OA +ATOM 1775 HG1 THR A 210 54.522 -53.102 108.826 1.00 0.00 0.210 HD +ATOM 1776 CG2 THR A 210 52.243 -52.517 106.574 1.00102.63 0.042 C +TER 1777 THR A 210 +HETATM 1777 O HOH B 1 49.980 -52.344 68.182 1.00 48.00 0.000 OA +HETATM 1778 O HOH B 2 34.353 -58.917 71.655 1.00 38.39 0.000 OA +HETATM 1779 O HOH B 5 52.904 -39.443 69.430 1.00 56.63 0.000 OA +HETATM 1780 O HOH B 6 48.416 -52.900 65.648 1.00 33.90 0.000 OA +HETATM 1781 O HOH B 8 36.868 -54.820 73.025 1.00 30.81 0.000 OA +HETATM 1782 O HOH B 9 34.902 -64.340 72.746 1.00 40.65 0.000 OA +HETATM 1783 O HOH B 10 41.692 -55.893 63.850 1.00 32.95 0.000 OA +HETATM 1784 O HOH B 11 43.092 -40.508 75.824 1.00 54.44 0.000 OA +HETATM 1785 O HOH B 12 48.881 -55.571 65.520 1.00 36.44 0.000 OA +HETATM 1786 O HOH B 13 65.280 -48.309 80.238 1.00 51.88 0.000 OA +HETATM 1787 O HOH B 14 39.016 -53.814 71.325 1.00 43.91 0.000 OA +HETATM 1788 O HOH B 15 49.718 -31.428 75.357 1.00 48.62 0.000 OA +HETATM 1789 O HOH B 17 34.678 -52.650 66.283 1.00 40.50 0.000 OA +HETATM 1790 O HOH B 19 49.195 -51.243 63.593 1.00 50.70 0.000 OA +HETATM 1791 O HOH B 20 35.411 -42.359 82.741 1.00 41.32 0.000 OA +HETATM 1792 O HOH B 21 44.650 -59.441 73.144 1.00 44.91 0.000 OA +HETATM 1793 O HOH B 22 54.742 -54.819 74.318 1.00 46.49 0.000 OA +HETATM 1794 O HOH B 23 26.165 -53.499 81.996 1.00 43.37 0.000 OA +HETATM 1795 O HOH B 25 35.252 -68.020 74.834 1.00 63.21 0.000 OA +HETATM 1796 O HOH B 26 46.254 -47.668 62.024 1.00 44.04 0.000 OA +HETATM 1797 O HOH B 27 62.395 -46.538 77.908 1.00 57.79 0.000 OA +HETATM 1798 O HOH B 28 58.242 -52.601 81.359 1.00 44.50 0.000 OA +HETATM 1799 O HOH B 29 48.319 -29.262 74.516 1.00 70.00 0.000 OA +HETATM 1800 O HOH B 30 32.589 -43.520 81.990 1.00 47.54 0.000 OA +HETATM 1801 O HOH B 31 41.968 -60.135 71.574 1.00 42.94 0.000 OA +HETATM 1802 O HOH B 34 49.595 -57.834 70.912 1.00 49.16 0.000 OA +HETATM 1803 O HOH B 35 57.759 -41.845 71.020 1.00 68.92 0.000 OA +HETATM 1804 O HOH B 36 33.359 -57.122 66.564 1.00 58.15 0.000 OA +HETATM 1805 O HOH B 37 53.901 -56.650 76.030 1.00 45.99 0.000 OA +HETATM 1806 O HOH B 38 38.499 -61.290 76.615 1.00 50.51 0.000 OA +HETATM 1807 O HOH B 39 52.627 -48.749 73.046 1.00 44.96 0.000 OA +HETATM 1808 O HOH B 40 42.570 -38.895 73.960 1.00 45.71 0.000 OA +HETATM 1809 O HOH B 42 38.862 -48.609 63.419 1.00 55.99 0.000 OA +HETATM 1810 O HOH B 43 25.135 -48.985 78.883 1.00 55.95 0.000 OA +HETATM 1811 O HOH B 44 42.348 -60.644 74.468 1.00 43.84 0.000 OA +HETATM 1812 O HOH B 45 49.490 -52.902 58.772 1.00 45.41 0.000 OA +HETATM 1813 O HOH B 46 43.331 -28.561 74.987 1.00 57.45 0.000 OA +HETATM 1814 O HOH B 48 45.399 -30.109 73.639 1.00 54.79 0.000 OA +HETATM 1815 O HOH B 49 51.282 -62.254 82.379 1.00 58.27 0.000 OA +HETATM 1816 O HOH B 50 46.155 -45.134 63.807 1.00 52.26 0.000 OA +HETATM 1817 O HOH B 53 25.621 -56.209 75.126 1.00 34.56 0.000 OA +HETATM 1818 O HOH B 55 50.673 -45.755 66.810 1.00 46.23 0.000 OA +HETATM 1819 O HOH B 56 39.876 -44.335 68.347 1.00 47.12 0.000 OA +HETATM 1820 O HOH B 58 58.422 -43.280 83.292 1.00 55.22 0.000 OA +HETATM 1821 O HOH B 59 37.725 -58.881 75.551 1.00 43.80 0.000 OA +HETATM 1822 O HOH B 61 49.571 -33.584 66.429 1.00 63.45 0.000 OA +HETATM 1823 O HOH B 62 45.543 -61.240 78.558 1.00 60.08 0.000 OA +HETATM 1824 O HOH B 63 42.057 -61.167 67.220 1.00 49.89 0.000 OA +HETATM 1825 O HOH B 64 26.900 -53.777 75.264 1.00 59.32 0.000 OA +HETATM 1826 O HOH B 65 52.480 -36.511 68.114 1.00 61.37 0.000 OA +HETATM 1827 O HOH B 66 52.070 -43.340 66.550 1.00 53.91 0.000 OA +HETATM 1828 O HOH B 68 49.347 -49.691 58.639 1.00 46.03 0.000 OA +HETATM 1829 O HOH B 69 53.779 -38.372 71.476 1.00 60.91 0.000 OA +HETATM 1830 O HOH B 72 21.161 -53.062 69.370 1.00 65.49 0.000 OA +HETATM 1831 O HOH B 75 40.625 -60.432 69.396 1.00 63.58 0.000 OA +HETATM 1832 O HOH B 77 31.676 -62.787 65.937 1.00 62.47 0.000 OA +HETATM 1833 O HOH B 78 45.355 -62.908 70.984 1.00 64.61 0.000 OA +HETATM 1834 O HOH B 79 41.696 -46.349 66.079 1.00 46.70 0.000 OA +HETATM 1835 O HOH B 80 45.626 -30.347 82.991 1.00 58.11 0.000 OA +HETATM 1836 O HOH B 82 63.229 -37.899 78.202 1.00 73.13 0.000 OA +HETATM 1837 O HOH B 85 58.472 -54.957 82.520 1.00 52.46 0.000 OA +HETATM 1838 O HOH B 86 35.075 -44.041 67.712 1.00 55.02 0.000 OA +HETATM 1839 O HOH B 88 60.593 -50.287 70.133 1.00 61.48 0.000 OA +HETATM 1840 O HOH B 90 43.066 -62.492 72.251 1.00 60.82 0.000 OA +HETATM 1841 O HOH B 94 29.336 -63.774 65.343 1.00 53.37 0.000 OA +HETATM 1842 O HOH B 96 52.560 -36.230 87.407 1.00 27.02 0.000 OA +HETATM 1843 O HOH B 97 37.347 -39.034 84.538 1.00 47.64 0.000 OA +HETATM 1844 O HOH B 98 51.052 -46.390 95.681 1.00 34.30 0.000 OA +HETATM 1845 O HOH B 99 51.444 -56.685 95.087 1.00 48.13 0.000 OA +HETATM 1846 O HOH B 101 53.522 -54.748 94.643 1.00 40.18 0.000 OA +HETATM 1847 O HOH B 102 37.357 -35.847 84.702 1.00 45.46 0.000 OA +HETATM 1848 O HOH B 103 49.818 -38.003 96.161 1.00 40.19 0.000 OA +HETATM 1849 O HOH B 104 37.762 -46.775 97.616 1.00 42.46 0.000 OA +HETATM 1850 O HOH B 105 44.589 -59.801 94.935 1.00 45.07 0.000 OA +HETATM 1851 O HOH B 106 51.786 -44.256 97.590 1.00 56.92 0.000 OA +HETATM 1852 O HOH B 108 58.103 -48.250 85.909 1.00 46.91 0.000 OA +HETATM 1853 O HOH B 109 50.168 -65.613 89.558 1.00 54.05 0.000 OA +HETATM 1854 O HOH B 110 53.011 -31.193 75.653 1.00 83.72 0.000 OA +HETATM 1855 O HOH B 111 58.122 -50.649 69.979 1.00 54.92 0.000 OA +HETATM 1856 O HOH B 113 55.809 -62.424 88.915 1.00 45.10 0.000 OA +HETATM 1857 O HOH B 115 49.993 -45.975 101.667 1.00 48.49 0.000 OA +HETATM 1858 O HOH B 116 59.906 -49.658 86.782 1.00 57.13 0.000 OA +HETATM 1859 O HOH B 117 44.630 -41.067 100.320 1.00 45.26 0.000 OA +HETATM 1860 O HOH B 118 38.290 -42.208 101.309 1.00 53.60 0.000 OA +HETATM 1861 O HOH B 119 42.727 -64.102 94.004 1.00 60.03 0.000 OA +HETATM 1862 O HOH B 121 44.678 -35.438 96.917 1.00 47.12 0.000 OA +HETATM 1863 O HOH B 123 49.978 -63.544 94.280 1.00 72.07 0.000 OA +HETATM 1864 O HOH B 124 31.943 -41.664 89.309 1.00 51.98 0.000 OA +HETATM 1865 O HOH B 125 22.705 -49.692 77.515 1.00 53.68 0.000 OA +HETATM 1866 O HOH B 126 52.912 -65.735 88.657 1.00 55.29 0.000 OA +HETATM 1867 O HOH B 127 53.536 -50.128 95.575 1.00 45.46 0.000 OA +HETATM 1868 O HOH B 128 40.021 -59.452 74.410 1.00 58.92 0.000 OA +HETATM 1869 O HOH B 129 37.986 -52.997 62.046 1.00 59.57 0.000 OA +HETATM 1870 O HOH B 131 48.522 -45.674 64.695 1.00 53.38 0.000 OA +HETATM 1871 O HOH B 132 46.835 -60.203 74.718 1.00 52.23 0.000 OA +HETATM 1872 O HOH B 133 32.312 -45.096 79.759 1.00 58.92 0.000 OA +HETATM 1873 O HOH B 134 50.027 -32.383 87.452 1.00 48.92 0.000 OA +HETATM 1874 O HOH B 137 60.217 -54.166 96.294 1.00 57.25 0.000 OA +HETATM 1875 O HOH B 138 22.937 -54.677 70.220 1.00 53.91 0.000 OA +HETATM 1876 O HOH B 139 36.469 -38.584 101.082 1.00 60.42 0.000 OA +HETATM 1877 O HOH B 140 32.612 -51.234 64.717 1.00 53.95 0.000 OA +HETATM 1878 O HOH B 141 31.641 -47.717 67.925 1.00 59.37 0.000 OA +HETATM 1879 O HOH B 145 59.987 -51.995 79.283 1.00 64.42 0.000 OA +HETATM 1880 O HOH B 146 43.124 -67.575 88.921 1.00 60.92 0.000 OA +HETATM 1881 O HOH B 148 51.970 -46.102 99.639 1.00 53.99 0.000 OA +HETATM 1882 O HOH B 152 36.679 -51.241 100.506 1.00 57.57 0.000 OA +HETATM 1883 O HOH B 153 52.191 -61.314 94.961 1.00 58.41 0.000 OA +HETATM 1884 O HOH B 154 43.934 -26.726 90.863 1.00 59.30 0.000 OA +HETATM 1885 O HOH B 155 53.659 -36.279 85.569 1.00 52.56 0.000 OA +HETATM 1886 O HOH B 158 42.200 -33.494 96.714 1.00 56.16 0.000 OA +HETATM 1887 O HOH B 159 55.504 -39.201 82.113 1.00 59.28 0.000 OA +HETATM 1888 O HOH B 160 30.376 -55.240 82.444 1.00 63.54 0.000 OA +HETATM 1889 O HOH B 161 51.795 -59.031 96.828 1.00 67.98 0.000 OA +HETATM 1890 O HOH B 162 22.526 -46.703 74.926 1.00 57.40 0.000 OA +HETATM 1891 O HOH B 164 50.733 -57.148 73.024 1.00 56.47 0.000 OA +HETATM 1892 O HOH B 165 48.104 -47.994 59.942 1.00 45.95 0.000 OA +HETATM 1893 O HOH B 166 54.973 -56.153 97.297 1.00 64.13 0.000 OA +HETATM 1894 O HOH B 167 39.253 -43.161 103.576 1.00 54.76 0.000 OA +HETATM 1895 O HOH B 170 51.981 -48.990 95.987 1.00 43.41 0.000 OA +HETATM 1896 O HOH B 171 51.448 -48.354 56.783 1.00 56.00 0.000 OA +HETATM 1897 O HOH B 172 60.277 -51.573 96.315 1.00 57.45 0.000 OA +HETATM 1898 O HOH B 174 51.577 -54.024 69.020 1.00 60.28 0.000 OA +HETATM 1899 O HOH B 175 35.389 -59.160 66.962 1.00 73.86 0.000 OA +HETATM 1900 O HOH B 176 54.325 -40.404 94.788 1.00 71.31 0.000 OA +HETATM 1901 O HOH B 178 30.495 -40.155 85.802 1.00 63.37 0.000 OA +HETATM 1902 O HOH B 179 50.958 -37.034 91.471 1.00 53.17 0.000 OA +HETATM 1903 O HOH B 180 53.453 -52.474 96.288 1.00 57.62 0.000 OA +HETATM 1904 O HOH B 182 54.933 -49.346 66.605 1.00 65.59 0.000 OA +HETATM 1905 O HOH B 184 52.755 -38.706 96.230 1.00 60.20 0.000 OA +HETATM 1906 O HOH B 188 48.197 -39.939 97.526 1.00 38.94 0.000 OA +HETATM 1907 O HOH B 190 47.525 -59.982 77.805 1.00 58.12 0.000 OA +HETATM 1908 O HOH B 191 51.832 -50.237 67.773 1.00 58.72 0.000 OA +HETATM 1909 O HOH B 192 49.087 -42.082 98.262 1.00 50.34 0.000 OA +HETATM 1910 O HOH B 193 60.481 -55.025 91.931 1.00 49.74 0.000 OA +HETATM 1911 O HOH B 194 26.866 -55.431 67.876 1.00 55.14 0.000 OA +HETATM 1912 O HOH B 196 42.244 -39.591 71.487 1.00 60.09 0.000 OA +HETATM 1913 O HOH B 199 61.339 -56.770 90.212 1.00 59.65 0.000 OA +TER 1914 HOH B 199 +HETATM 1914 C ACT D 1 39.632 -32.467 85.009 1.00 92.90 0.168 C +HETATM 1915 O ACT D 1 39.508 -32.058 86.187 1.00 93.19 -0.648 OA +HETATM 1916 CH3 ACT D 1 38.386 -32.806 84.223 1.00 84.58 0.129 C +HETATM 1917 OXT ACT D 1 40.773 -32.594 84.493 1.00 90.66 -0.648 OA +HETATM 1918 C ACT D 2 58.453 -56.204 76.997 1.00 88.70 0.168 C +HETATM 1919 O ACT D 2 57.709 -56.233 75.983 1.00 85.04 -0.648 OA +HETATM 1920 CH3 ACT D 2 58.693 -57.480 77.774 1.00 83.03 0.129 C +HETATM 1921 OXT ACT D 2 58.996 -55.131 77.372 1.00 85.86 -0.648 OA +TER 1922 ACT D 2 +HETATM 1922 O DMS C 1 60.177 -42.366 76.499 1.00 68.99 -0.259 OA +HETATM 1923 C1 DMS C 1 60.547 -42.644 73.915 1.00 91.27 0.126 C +HETATM 1924 C2 DMS C 1 58.286 -41.770 74.686 1.00 93.07 0.126 C +HETATM 1925 S DMS C 1 59.919 -41.707 75.193 1.00 96.08 0.006 S +HETATM 1926 O DMS C 2 62.131 -50.369 84.252 1.00100.77 -0.259 OA +HETATM 1927 C1 DMS C 2 63.293 -52.714 84.253 1.00108.09 0.126 C +HETATM 1928 C2 DMS C 2 60.654 -52.426 84.716 1.00115.63 0.126 C +HETATM 1929 S DMS C 2 61.947 -51.761 83.804 1.00116.45 0.006 S +TER 1930 DMS C 2