Mercurial > repos > bgruening > autodock_vina
changeset 3:89d263ea32c6 draft
planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
| author | bgruening |
|---|---|
| date | Fri, 03 Jun 2016 16:44:06 -0400 |
| parents | 77a9f5d70ec1 |
| children | 9eb0a7dd26de |
| files | docking.xml prepare_receptor.xml test-data/3u1i_for_DM.pdb 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/config_complexo_dm.txt |
| diffstat | 7 files changed, 1442 insertions(+), 1719 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/docking.xml Fri Jun 03 16:44:06 2016 -0400 @@ -0,0 +1,171 @@ +<tool id="docking" name="Docking" version="0.1.0"> + <description>- Tool to running molecular docking with Autodock Vina</description> + <requirements> + <requirement type="package" version="1.1.2">autodock-vina</requirement> + </requirements> + <stdio> + <exit_code range="1" /> + </stdio> + <command><![CDATA[ + vina --config "$box" --receptor "$receptor" --ligand "$ligand" --out "$file_output1" --log "$file_output2" + ]]></command> + <inputs> + <param type="data" name="box" format="txt" label="Box configuration: " help="Select a text file with the box configurations" /> + <param type="data" name="receptor" format="pdbqt" label="Receptor: " help="Select a receptor pdbqt file" /> + <param type="data" name="ligand" format="pdbqt" label="Ligand: " help="Select a ligand pdbqt file" /> + </inputs> + <outputs> + <data name="file_output1" format="pdbqt" label="#echo (os.path.splitext (str($ligand.name))[0]) + '_-_' + (os.path.splitext (str($receptor.name))[0])#.pdbqt" /> + <data name="file_output2" format="txt" label="#echo (os.path.splitext (str($ligand.name))[0]) + '_-_' + (os.path.splitext (str($receptor.name))[0])#.log" /> + </outputs> + <tests> + <test> + <param name="box" value="config_complexo_dm.txt"/> + <param name="receptor" value="3u1i_for_DM.pdbqt"/> + <param name="ligand" value="NuBBE_1_obabel_3D.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> + </tests> + <help><![CDATA[ + ** What it does? ** + + This tool performs molecular docking with Autodock Vina program. + + ** inputs ** + + Three inputs are required for use this tools. The first is a text file with the box configurations, this file looks like the following example: + + 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 + + Where the parameters size_x, size_y, size_z, center_x, center_y and center_z are coordinates of the binding site. + The parameters num_modes, energy_range, exhaustiveness, cpu and seed are autodock vina configurations to execute the algorithm. + + The second input is a receptor file (pdbqt) what is a output of the prepare receptor tool. + The last input is a ligand file (pdbqt) what is a output of the prepare ligand tool. + + ** outputs ** + + Two outputs are generated by this tool. The first is a pdbqt file with the molecule structure resulting of the molecular docking, this file looks like 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 last is a log file with the binding affinity scores, this file looks like the following example: + + ----------------------------------------------------------------- + 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> + </citations> +</tool> \ No newline at end of file
--- a/prepare_receptor.xml Fri Jun 03 07:41:50 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,92 +0,0 @@ -<tool id="prepare_receptor" name="Prepare receptor" version="0.1.0"> - <description>- Tool to prepare receptor for Autodock Vina</description> - <requirements> - <requirement type="package" version="1.5.6">mgltools</requirement> - </requirements> - <stdio> - <exit_code range="1" /> - </stdio> - <command><![CDATA[ - ln -s $receptor ./receptor.pdb && prepare_receptor4.py -r ./receptor.pdb -o "$file_output" -v -U nphs_lps -A hydrogens - ]]></command> - <inputs> - <param type="data" name="receptor" format="pdb" help="Select a pdb file." /> - </inputs> - <outputs> - <data name="file_output" format="pdbqt" label="#echo os.path.splitext (str($receptor.name))[0]#.pdbqt" /> - </outputs> - <tests> - <test> - <param name="receptor" value="3u1i_for_DM.pdb"/> - <output name="file_output" file="3u1i_for_DM.pdbqt"/> - </test> - </tests> - <help><![CDATA[ - ** What it does? ** - - This tool uses the MGLTools programming packages to convert a pdb molecule file to pdbqt molecule file, what is the Autodock Vina program uses to perform molecular docking. - - ** input ** - - It's required at least one pdb dataset in history, what is informed in ligand field, for use the tool. The pdb molecule file looks like the following example: - - ATOM 1 C ACE A 49 7.007 -4.529 9.096 1.00 0.00 C - ATOM 2 O ACE A 49 7.822 -3.710 8.650 1.00 0.00 O - ATOM 3 CH3 ACE A 49 6.132 -5.342 8.166 1.00 0.00 C - ATOM 4 1HH3 ACE A 49 6.747 -5.942 7.510 1.00 0.00 H - ATOM 5 2HH3 ACE A 49 5.492 -5.996 8.739 1.00 0.00 H - ATOM 6 3HH3 ACE A 49 5.518 -4.686 7.568 1.00 0.00 H - ATOM 7 N ASP A 50 6.886 -4.713 10.549 1.00 65.94 N - ATOM 8 CA ASP A 50 7.845 -3.806 11.248 1.00 64.98 C - ATOM 9 C ASP A 50 8.508 -4.537 12.430 1.00 62.63 C - ATOM 10 O ASP A 50 7.898 -5.423 13.032 1.00 63.05 O - ATOM 11 CB ASP A 50 7.146 -2.511 11.685 1.00 66.87 C - ATOM 12 CG ASP A 50 8.017 -1.267 11.465 1.00 68.22 C - ATOM 13 OD1 ASP A 50 9.140 -1.204 12.030 1.00 67.77 O - ATOM 14 OD2 ASP A 50 7.570 -0.351 10.729 1.00 69.97 O1- - ATOM 15 N LEU A 51 9.760 -4.189 12.730 1.00 60.07 N - ATOM 16 CA LEU A 51 10.551 -4.934 13.712 1.00 57.24 C - ATOM 17 C LEU A 51 10.592 -4.245 15.069 1.00 56.84 C - ATOM 18 O LEU A 51 10.689 -3.020 15.157 1.00 57.09 O - ATOM 19 CB LEU A 51 11.979 -5.179 13.205 1.00 55.78 C - ATOM 20 CG LEU A 51 12.250 -6.074 11.987 1.00 54.47 C - ATOM 21 CD1 LEU A 51 13.717 -6.000 11.623 1.00 52.72 C - ATOM 22 CD2 LEU A 51 11.857 -7.523 12.233 1.00 53.53 C - ATOM 23 N THR A 52 10.527 -5.061 16.117 1.00 55.68 N - ATOM 24 CA THR A 52 10.525 -4.607 17.507 1.00 55.35 C - ATOM 25 C THR A 52 11.729 -5.165 18.262 1.00 53.35 C - ATOM 26 O THR A 52 12.413 -6.076 17.786 1.00 52.40 O - ATOM 27 CB THR A 52 9.185 -4.964 18.195 1.00 56.95 C - - ** output ** - - The output is a pdbqt molecule file converted from a pdb molecule file. The pdbqt molecule file looks like the following example: - - 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 - ]]></help> - <citations> - <citation type="doi">10.1002/jcc.21334</citation> - </citations> -</tool> \ No newline at end of file
--- a/test-data/3u1i_for_DM.pdb Fri Jun 03 07:41:50 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,1627 +0,0 @@ -ATOM 1 C ACE A 49 7.007 -4.529 9.096 1.00 0.00 C -ATOM 2 O ACE A 49 7.822 -3.710 8.650 1.00 0.00 O -ATOM 3 CH3 ACE A 49 6.132 -5.342 8.166 1.00 0.00 C -ATOM 4 1HH3 ACE A 49 6.747 -5.942 7.510 1.00 0.00 H -ATOM 5 2HH3 ACE A 49 5.492 -5.996 8.739 1.00 0.00 H -ATOM 6 3HH3 ACE A 49 5.518 -4.686 7.568 1.00 0.00 H -ATOM 7 N ASP A 50 6.886 -4.713 10.549 1.00 65.94 N -ATOM 8 CA ASP A 50 7.845 -3.806 11.248 1.00 64.98 C -ATOM 9 C ASP A 50 8.508 -4.537 12.430 1.00 62.63 C -ATOM 10 O ASP A 50 7.898 -5.423 13.032 1.00 63.05 O -ATOM 11 CB ASP A 50 7.146 -2.511 11.685 1.00 66.87 C -ATOM 12 CG ASP A 50 8.017 -1.267 11.465 1.00 68.22 C -ATOM 13 OD1 ASP A 50 9.140 -1.204 12.030 1.00 67.77 O -ATOM 14 OD2 ASP A 50 7.570 -0.351 10.729 1.00 69.97 O1- -ATOM 15 N LEU A 51 9.760 -4.189 12.730 1.00 60.07 N -ATOM 16 CA LEU A 51 10.551 -4.934 13.712 1.00 57.24 C -ATOM 17 C LEU A 51 10.592 -4.245 15.069 1.00 56.84 C -ATOM 18 O LEU A 51 10.689 -3.020 15.157 1.00 57.09 O -ATOM 19 CB LEU A 51 11.979 -5.179 13.205 1.00 55.78 C -ATOM 20 CG LEU A 51 12.250 -6.074 11.987 1.00 54.47 C -ATOM 21 CD1 LEU A 51 13.717 -6.000 11.623 1.00 52.72 C -ATOM 22 CD2 LEU A 51 11.857 -7.523 12.233 1.00 53.53 C -ATOM 23 N THR A 52 10.527 -5.061 16.117 1.00 55.68 N -ATOM 24 CA THR A 52 10.525 -4.607 17.507 1.00 55.35 C -ATOM 25 C THR A 52 11.729 -5.165 18.262 1.00 53.35 C -ATOM 26 O THR A 52 12.413 -6.076 17.786 1.00 52.40 O -ATOM 27 CB THR A 52 9.185 -4.964 18.195 1.00 56.95 C -ATOM 28 CG2 THR A 52 9.344 -5.211 19.697 1.00 57.60 C -ATOM 29 OG1 THR A 52 8.263 -3.881 18.000 1.00 59.52 O -ATOM 30 N VAL A 53 11.995 -4.605 19.433 1.00 52.78 N -ATOM 31 CA VAL A 53 13.184 -4.932 20.191 1.00 50.89 C -ATOM 32 C VAL A 53 12.790 -5.088 21.663 1.00 51.45 C -ATOM 33 O VAL A 53 12.137 -4.217 22.224 1.00 52.72 O -ATOM 34 CB VAL A 53 14.252 -3.824 19.943 1.00 50.64 C -ATOM 35 CG1 VAL A 53 15.024 -3.484 21.172 1.00 51.07 C -ATOM 36 CG2 VAL A 53 15.176 -4.211 18.809 1.00 48.66 C -ATOM 37 N GLU A 54 13.149 -6.211 22.281 1.00 50.29 N -ATOM 38 CA GLU A 54 12.846 -6.399 23.696 1.00 50.84 C -ATOM 39 C GLU A 54 14.024 -6.935 24.512 1.00 49.31 C -ATOM 40 O GLU A 54 14.646 -7.934 24.159 1.00 47.75 O -ATOM 41 CB GLU A 54 11.551 -7.200 23.896 1.00 51.87 C -ATOM 42 CG GLU A 54 11.689 -8.703 23.982 1.00 53.50 C -ATOM 43 CD GLU A 54 10.417 -9.381 24.495 1.00 58.29 C -ATOM 44 OE1 GLU A 54 10.519 -10.418 25.200 1.00 59.29 O -ATOM 45 OE2 GLU A 54 9.313 -8.875 24.194 1.00 60.50 O1- -ATOM 46 N LYS A 55 14.318 -6.231 25.596 1.00 49.81 N -ATOM 47 CA LYS A 55 15.435 -6.521 26.496 1.00 49.61 C -ATOM 48 C LYS A 55 15.433 -7.962 27.023 1.00 49.10 C -ATOM 49 O LYS A 55 14.388 -8.498 27.398 1.00 49.80 O -ATOM 50 CB LYS A 55 15.430 -5.512 27.656 1.00 51.67 C -ATOM 51 CG LYS A 55 16.444 -5.782 28.764 1.00 53.15 C -ATOM 52 CD LYS A 55 17.798 -5.138 28.513 1.00 52.59 C -ATOM 53 CE LYS A 55 18.695 -5.400 29.717 1.00 54.63 C -ATOM 54 NZ LYS A 55 19.546 -4.231 30.076 1.00 55.64 N1+ -ATOM 55 N ALA A 56 16.608 -8.585 27.042 1.00 47.34 N -ATOM 56 CA ALA A 56 16.692 -9.984 27.402 1.00 47.02 C -ATOM 57 C ALA A 56 17.664 -10.247 28.531 1.00 47.52 C -ATOM 58 O ALA A 56 17.369 -11.035 29.425 1.00 48.03 O -ATOM 59 CB ALA A 56 17.063 -10.823 26.188 1.00 45.30 C -ATOM 60 N ALA A 57 18.831 -9.614 28.472 1.00 47.40 N -ATOM 61 CA ALA A 57 19.878 -9.857 29.450 1.00 48.38 C -ATOM 62 C ALA A 57 20.936 -8.768 29.396 1.00 49.22 C -ATOM 63 O ALA A 57 20.924 -7.918 28.499 1.00 48.59 O -ATOM 64 CB ALA A 57 20.517 -11.220 29.217 1.00 47.05 C -ATOM 65 N ASP A 58 21.845 -8.804 30.367 1.00 50.95 N -ATOM 66 CA ASP A 58 22.977 -7.903 30.407 1.00 52.21 C -ATOM 67 C ASP A 58 24.199 -8.608 29.832 1.00 51.46 C -ATOM 68 O ASP A 58 24.271 -9.834 29.816 1.00 50.73 O -ATOM 69 CB ASP A 58 23.244 -7.450 31.837 1.00 54.35 C -ATOM 70 CG ASP A 58 22.032 -6.781 32.479 1.00 57.96 C -ATOM 71 OD1 ASP A 58 21.537 -5.747 31.958 1.00 60.34 O -ATOM 72 OD2 ASP A 58 21.585 -7.283 33.532 1.00 61.68 O1- -ATOM 73 N VAL A 59 25.159 -7.818 29.361 1.00 51.93 N -ATOM 74 CA VAL A 59 26.402 -8.342 28.806 1.00 51.47 C -ATOM 75 C VAL A 59 27.371 -8.648 29.947 1.00 52.93 C -ATOM 76 O VAL A 59 28.218 -7.826 30.311 1.00 54.27 O -ATOM 77 CB VAL A 59 27.017 -7.351 27.785 1.00 51.18 C -ATOM 78 CG1 VAL A 59 28.341 -7.871 27.245 1.00 51.14 C -ATOM 79 CG2 VAL A 59 26.045 -7.102 26.641 1.00 49.80 C -ATOM 80 N THR A 60 27.234 -9.839 30.516 1.00 53.06 N -ATOM 81 CA THR A 60 28.019 -10.220 31.680 1.00 54.65 C -ATOM 82 C THR A 60 28.498 -11.657 31.566 1.00 53.64 C -ATOM 83 O THR A 60 27.740 -12.545 31.181 1.00 52.52 O -ATOM 84 CB THR A 60 27.218 -10.031 33.009 1.00 56.79 C -ATOM 85 CG2 THR A 60 27.313 -8.588 33.521 1.00 58.74 C -ATOM 86 OG1 THR A 60 25.836 -10.335 32.787 1.00 57.23 O -ATOM 87 N TRP A 61 29.768 -11.866 31.896 1.00 54.07 N -ATOM 88 CA TRP A 61 30.384 -13.182 31.957 1.00 53.78 C -ATOM 89 C TRP A 61 29.875 -13.914 33.193 1.00 55.30 C -ATOM 90 O TRP A 61 30.037 -13.379 34.289 1.00 57.23 O -ATOM 91 CB TRP A 61 31.889 -12.959 32.077 1.00 54.41 C -ATOM 92 CG TRP A 61 32.745 -14.175 32.125 1.00 53.97 C -ATOM 93 CD1 TRP A 61 33.064 -14.906 33.228 1.00 54.41 C -ATOM 94 CD2 TRP A 61 33.447 -14.777 31.026 1.00 52.46 C -ATOM 95 CE2 TRP A 61 34.159 -15.881 31.542 1.00 52.74 C -ATOM 96 CE3 TRP A 61 33.541 -14.492 29.656 1.00 50.42 C -ATOM 97 NE1 TRP A 61 33.909 -15.932 32.888 1.00 53.79 N -ATOM 98 CZ2 TRP A 61 34.951 -16.708 30.736 1.00 51.57 C -ATOM 99 CZ3 TRP A 61 34.332 -15.312 28.854 1.00 49.96 C -ATOM 100 CH2 TRP A 61 35.025 -16.408 29.399 1.00 50.68 C -ATOM 101 N GLU A 62 29.235 -15.087 33.057 1.00 54.50 N -ATOM 102 CA AGLU A 62 28.880 -15.846 34.258 0.50 56.20 C -ATOM 103 CA BGLU A 62 28.856 -15.871 34.240 0.50 55.95 C -ATOM 104 C GLU A 62 29.941 -16.877 34.625 1.00 56.78 C -ATOM 105 O GLU A 62 30.438 -17.622 33.778 1.00 55.13 O -ATOM 106 CB AGLU A 62 27.436 -16.401 34.272 0.50 55.89 C -ATOM 107 CB BGLU A 62 27.470 -16.533 34.112 0.50 55.29 C -ATOM 108 CG AGLU A 62 26.891 -16.966 32.975 0.50 55.13 C -ATOM 109 CG BGLU A 62 27.419 -17.866 33.369 0.50 54.25 C -ATOM 110 CD AGLU A 62 25.357 -17.085 32.971 0.50 56.34 C -ATOM 111 CD BGLU A 62 26.500 -18.881 34.039 0.50 54.71 C -ATOM 112 OE1AGLU A 62 24.823 -18.046 32.362 0.50 55.24 O -ATOM 113 OE2AGLU A 62 24.687 -16.217 33.579 0.50 57.15 O1- -ATOM 114 OE1BGLU A 62 25.377 -19.107 33.537 0.50 53.86 O -ATOM 115 OE2BGLU A 62 26.903 -19.450 35.075 0.50 56.43 O1- -ATOM 116 N GLU A 63 30.289 -16.876 35.909 1.00 59.31 N -ATOM 117 CA GLU A 63 31.418 -17.630 36.454 1.00 60.91 C -ATOM 118 C GLU A 63 31.374 -19.158 36.309 1.00 60.10 C -ATOM 119 O GLU A 63 32.360 -19.777 35.898 1.00 60.31 O -ATOM 120 CB GLU A 63 31.642 -17.219 37.911 1.00 63.91 C -ATOM 121 CG GLU A 63 31.901 -15.712 38.066 1.00 66.72 C -ATOM 122 CD GLU A 63 32.033 -15.258 39.510 1.00 72.67 C -ATOM 123 OE1 GLU A 63 31.946 -16.109 40.431 1.00 75.89 O -ATOM 124 OE2 GLU A 63 32.226 -14.039 39.724 1.00 74.54 O1- -ATOM 125 N GLU A 64 30.250 -19.785 36.617 1.00 59.24 N -ATOM 126 CA GLU A 64 30.241 -21.242 36.543 1.00 58.15 C -ATOM 127 C GLU A 64 29.492 -21.754 35.306 1.00 55.35 C -ATOM 128 O GLU A 64 28.672 -22.670 35.381 1.00 55.76 O -ATOM 129 CB GLU A 64 29.769 -21.843 37.870 1.00 60.07 C -ATOM 130 CG GLU A 64 30.695 -21.454 39.037 1.00 63.27 C -ATOM 131 CD GLU A 64 30.317 -22.082 40.371 1.00 67.53 C -ATOM 132 OE1 GLU A 64 29.225 -22.680 40.463 1.00 68.43 O -ATOM 133 OE2 GLU A 64 31.113 -21.972 41.337 1.00 70.03 O1- -ATOM 134 N ALA A 65 29.807 -21.153 34.161 1.00 52.62 N -ATOM 135 CA ALA A 65 29.123 -21.434 32.899 1.00 49.66 C -ATOM 136 C ALA A 65 29.403 -22.834 32.377 1.00 48.84 C -ATOM 137 O ALA A 65 30.526 -23.338 32.486 1.00 49.19 O -ATOM 138 CB ALA A 65 29.513 -20.421 31.860 1.00 47.95 C -ATOM 139 N GLU A 66 28.372 -23.454 31.810 1.00 47.36 N -ATOM 140 CA GLU A 66 28.514 -24.743 31.156 1.00 46.55 C -ATOM 141 C GLU A 66 29.504 -24.582 30.011 1.00 44.39 C -ATOM 142 O GLU A 66 29.393 -23.625 29.226 1.00 44.16 O -ATOM 143 CB GLU A 66 27.154 -25.238 30.647 1.00 46.56 C -ATOM 144 CG GLU A 66 27.210 -26.553 29.845 1.00 49.84 C -ATOM 145 CD GLU A 66 25.845 -27.017 29.308 1.00 55.31 C -ATOM 146 OE1 GLU A 66 24.824 -26.947 30.052 1.00 57.42 O -ATOM 147 OE2 GLU A 66 25.804 -27.484 28.138 1.00 56.67 O1- -ATOM 148 N GLN A 67 30.489 -25.480 29.941 1.00 43.09 N -ATOM 149 CA GLN A 67 31.466 -25.485 28.855 1.00 40.79 C -ATOM 150 C GLN A 67 31.056 -26.498 27.810 1.00 40.00 C -ATOM 151 O GLN A 67 30.545 -27.575 28.132 1.00 40.30 O -ATOM 152 CB GLN A 67 32.866 -25.830 29.353 1.00 41.75 C -ATOM 153 CG GLN A 67 33.454 -24.857 30.328 1.00 41.11 C -ATOM 154 CD GLN A 67 34.584 -25.466 31.109 1.00 42.72 C -ATOM 155 NE2 GLN A 67 35.329 -26.350 30.469 1.00 44.44 N -ATOM 156 OE1 GLN A 67 34.787 -25.155 32.281 1.00 43.79 O -ATOM 157 N THR A 68 31.280 -26.155 26.550 1.00 38.87 N -ATOM 158 CA THR A 68 30.811 -26.991 25.462 1.00 38.80 C -ATOM 159 C THR A 68 31.415 -26.551 24.156 1.00 38.25 C -ATOM 160 O THR A 68 31.896 -25.421 24.037 1.00 38.65 O -ATOM 161 CB THR A 68 29.253 -26.949 25.351 1.00 38.12 C -ATOM 162 CG2 THR A 68 28.771 -25.547 25.124 1.00 37.40 C -ATOM 163 OG1 THR A 68 28.824 -27.777 24.270 1.00 38.65 O -ATOM 164 N GLY A 69 31.385 -27.436 23.172 1.00 38.38 N -ATOM 165 CA GLY A 69 31.864 -27.095 21.840 1.00 38.48 C -ATOM 166 C GLY A 69 33.127 -27.845 21.494 1.00 39.34 C -ATOM 167 O GLY A 69 33.523 -28.750 22.212 1.00 39.78 O -ATOM 168 N VAL A 70 33.743 -27.453 20.379 1.00 40.00 N -ATOM 169 CA VAL A 70 34.902 -28.129 19.793 1.00 41.41 C -ATOM 170 C VAL A 70 35.755 -27.063 19.116 1.00 41.69 C -ATOM 171 O VAL A 70 35.232 -26.060 18.660 1.00 40.80 O -ATOM 172 CB VAL A 70 34.475 -29.190 18.706 1.00 42.10 C -ATOM 173 CG1 VAL A 70 35.675 -29.990 18.223 1.00 43.16 C -ATOM 174 CG2 VAL A 70 33.394 -30.156 19.221 1.00 41.89 C -ATOM 175 N SER A 71 37.063 -27.290 19.048 1.00 43.57 N -ATOM 176 CA SER A 71 37.996 -26.389 18.391 1.00 44.30 C -ATOM 177 C SER A 71 38.427 -26.909 17.012 1.00 45.59 C -ATOM 178 O SER A 71 39.373 -27.688 16.916 1.00 47.27 O -ATOM 179 CB SER A 71 39.246 -26.201 19.258 1.00 45.37 C -ATOM 180 OG SER A 71 38.950 -25.442 20.412 1.00 45.59 O -ATOM 181 N HIS A 72 37.755 -26.451 15.955 1.00 45.24 N -ATOM 182 CA HIS A 72 38.096 -26.812 14.570 1.00 46.53 C -ATOM 183 C HIS A 72 39.124 -25.863 13.995 1.00 47.57 C -ATOM 184 O HIS A 72 39.169 -24.698 14.356 1.00 47.83 O -ATOM 185 CB HIS A 72 36.852 -26.770 13.672 1.00 45.24 C -ATOM 186 CG HIS A 72 35.797 -27.759 14.051 1.00 44.98 C -ATOM 187 CD2 HIS A 72 34.613 -27.598 14.689 1.00 44.34 C -ATOM 188 ND1 HIS A 72 35.894 -29.101 13.758 1.00 45.74 N -ATOM 189 CE1 HIS A 72 34.817 -29.726 14.198 1.00 45.63 C -ATOM 190 NE2 HIS A 72 34.023 -28.837 14.768 1.00 45.21 N -ATOM 191 N ASN A 73 39.944 -26.357 13.087 1.00 49.51 N -ATOM 192 CA ASN A 73 40.875 -25.500 12.375 1.00 51.33 C -ATOM 193 C ASN A 73 40.695 -25.682 10.882 1.00 51.59 C -ATOM 194 O ASN A 73 41.141 -26.679 10.313 1.00 53.11 O -ATOM 195 CB ASN A 73 42.314 -25.773 12.808 1.00 53.56 C -ATOM 196 CG ASN A 73 42.727 -24.917 14.002 1.00 56.24 C -ATOM 197 ND2 ASN A 73 42.218 -25.248 15.196 1.00 55.92 N -ATOM 198 OD1 ASN A 73 43.482 -23.952 13.842 1.00 59.75 O -ATOM 199 N LEU A 74 40.028 -24.720 10.255 1.00 49.90 N -ATOM 200 CA LEU A 74 39.574 -24.902 8.888 1.00 49.89 C -ATOM 201 C LEU A 74 40.011 -23.762 7.993 1.00 50.43 C -ATOM 202 O LEU A 74 40.145 -22.632 8.446 1.00 49.93 O -ATOM 203 CB LEU A 74 38.041 -25.040 8.862 1.00 48.42 C -ATOM 204 CG LEU A 74 37.501 -26.299 9.560 1.00 47.34 C -ATOM 205 CD1 LEU A 74 36.102 -26.068 10.049 1.00 44.74 C -ATOM 206 CD2 LEU A 74 37.581 -27.537 8.667 1.00 46.68 C -ATOM 207 N MET A 75 40.226 -24.070 6.721 1.00 51.67 N -ATOM 208 CA MET A 75 40.525 -23.052 5.729 1.00 52.85 C -ATOM 209 C MET A 75 39.245 -22.698 4.996 1.00 51.65 C -ATOM 210 O MET A 75 38.527 -23.575 4.493 1.00 51.77 O -ATOM 211 CB MET A 75 41.602 -23.531 4.748 1.00 55.39 C -ATOM 212 CG MET A 75 42.820 -24.108 5.437 1.00 58.84 C -ATOM 213 SD MET A 75 44.349 -23.939 4.504 1.00 67.93 S -ATOM 214 CE MET A 75 44.614 -22.159 4.527 1.00 67.15 C -ATOM 215 N ILE A 76 38.959 -21.407 4.944 1.00 50.64 N -ATOM 216 CA ILE A 76 37.737 -20.927 4.326 1.00 49.73 C -ATOM 217 C ILE A 76 38.007 -19.739 3.408 1.00 51.09 C -ATOM 218 O ILE A 76 39.046 -19.071 3.516 1.00 52.21 O -ATOM 219 CB ILE A 76 36.678 -20.524 5.391 1.00 47.80 C -ATOM 220 CG1 ILE A 76 37.214 -19.397 6.283 1.00 46.24 C -ATOM 221 CG2 ILE A 76 36.244 -21.754 6.218 1.00 46.00 C -ATOM 222 CD1 ILE A 76 36.155 -18.504 6.867 1.00 43.64 C -ATOM 223 N THR A 77 37.082 -19.497 2.485 1.00 51.04 N -ATOM 224 CA THR A 77 37.020 -18.214 1.804 1.00 51.35 C -ATOM 225 C THR A 77 35.697 -17.567 2.187 1.00 49.02 C -ATOM 226 O THR A 77 34.713 -18.265 2.450 1.00 47.56 O -ATOM 227 CB THR A 77 37.162 -18.331 0.264 1.00 53.63 C -ATOM 228 CG2 THR A 77 38.556 -18.837 -0.125 1.00 55.87 C -ATOM 229 OG1 THR A 77 36.179 -19.237 -0.246 1.00 54.66 O -ATOM 230 N VAL A 78 35.699 -16.239 2.270 1.00 48.30 N -ATOM 231 CA VAL A 78 34.485 -15.471 2.492 1.00 47.02 C -ATOM 232 C VAL A 78 34.257 -14.707 1.204 1.00 48.45 C -ATOM 233 O VAL A 78 35.114 -13.941 0.794 1.00 49.60 O -ATOM 234 CB VAL A 78 34.629 -14.468 3.665 1.00 45.79 C -ATOM 235 CG1 VAL A 78 33.282 -13.855 4.017 1.00 42.87 C -ATOM 236 CG2 VAL A 78 35.238 -15.142 4.889 1.00 45.01 C -ATOM 237 N ASP A 79 33.135 -14.929 0.533 1.00 48.81 N -ATOM 238 CA ASP A 79 32.859 -14.069 -0.604 1.00 50.42 C -ATOM 239 C ASP A 79 32.063 -12.821 -0.242 1.00 48.91 C -ATOM 240 O ASP A 79 31.597 -12.667 0.894 1.00 46.98 O -ATOM 241 CB ASP A 79 32.360 -14.802 -1.867 1.00 52.70 C -ATOM 242 CG ASP A 79 31.272 -15.782 -1.593 1.00 54.09 C -ATOM 243 OD1 ASP A 79 30.193 -15.342 -1.151 1.00 58.66 O -ATOM 244 OD2 ASP A 79 31.483 -16.988 -1.857 1.00 56.65 O1- -ATOM 245 N ASP A 80 31.954 -11.918 -1.214 1.00 49.52 N -ATOM 246 CA ASP A 80 31.484 -10.566 -0.967 1.00 48.36 C -ATOM 247 C ASP A 80 30.086 -10.529 -0.346 1.00 46.04 C -ATOM 248 O ASP A 80 29.791 -9.619 0.424 1.00 44.73 O -ATOM 249 CB ASP A 80 31.587 -9.719 -2.244 1.00 50.76 C -ATOM 250 CG ASP A 80 33.041 -9.349 -2.594 1.00 53.72 C -ATOM 251 OD1 ASP A 80 33.916 -9.446 -1.700 1.00 53.30 O -ATOM 252 OD2 ASP A 80 33.310 -8.949 -3.756 1.00 56.16 O1- -ATOM 253 N ASP A 81 29.258 -11.537 -0.637 1.00 44.75 N -ATOM 254 CA ASP A 81 27.887 -11.587 -0.102 1.00 43.24 C -ATOM 255 C ASP A 81 27.809 -12.123 1.337 1.00 40.96 C -ATOM 256 O ASP A 81 26.716 -12.256 1.911 1.00 39.36 O -ATOM 257 CB ASP A 81 26.956 -12.377 -1.032 1.00 44.11 C -ATOM 258 CG ASP A 81 27.244 -13.882 -1.042 1.00 45.84 C -ATOM 259 OD1 ASP A 81 28.051 -14.381 -0.220 1.00 46.23 O -ATOM 260 OD2 ASP A 81 26.644 -14.581 -1.888 1.00 49.63 O1- -ATOM 261 N GLY A 82 28.973 -12.440 1.898 1.00 39.98 N -ATOM 262 CA GLY A 82 29.077 -12.891 3.283 1.00 38.88 C -ATOM 263 C GLY A 82 29.100 -14.402 3.468 1.00 38.16 C -ATOM 264 O GLY A 82 29.236 -14.890 4.584 1.00 37.63 O -ATOM 265 N THR A 83 28.954 -15.144 2.379 1.00 38.94 N -ATOM 266 CA THR A 83 28.969 -16.600 2.445 1.00 38.60 C -ATOM 267 C THR A 83 30.371 -17.148 2.753 1.00 38.97 C -ATOM 268 O THR A 83 31.358 -16.829 2.082 1.00 39.46 O -ATOM 269 CB THR A 83 28.419 -17.229 1.146 1.00 40.03 C -ATOM 270 CG2 THR A 83 28.314 -18.753 1.266 1.00 39.20 C -ATOM 271 OG1 THR A 83 27.124 -16.682 0.860 1.00 39.81 O -ATOM 272 N MET A 84 30.439 -17.959 3.797 1.00 38.50 N -ATOM 273 CA MET A 84 31.655 -18.663 4.130 1.00 39.95 C -ATOM 274 C MET A 84 31.608 -20.063 3.522 1.00 41.38 C -ATOM 275 O MET A 84 30.561 -20.723 3.544 1.00 40.48 O -ATOM 276 CB MET A 84 31.845 -18.685 5.643 1.00 38.69 C -ATOM 277 CG MET A 84 31.909 -17.280 6.247 1.00 39.30 C -ATOM 278 SD MET A 84 31.504 -17.183 8.002 1.00 41.47 S -ATOM 279 CE MET A 84 33.050 -17.747 8.723 1.00 40.80 C -ATOM 280 N ARG A 85 32.733 -20.481 2.940 1.00 43.64 N -ATOM 281 CA ARG A 85 32.873 -21.799 2.301 1.00 46.73 C -ATOM 282 C ARG A 85 34.177 -22.456 2.732 1.00 47.82 C -ATOM 283 O ARG A 85 35.222 -21.820 2.704 1.00 48.25 O -ATOM 284 CB ARG A 85 32.855 -21.667 0.769 1.00 48.85 C -ATOM 285 CG ARG A 85 31.472 -21.818 0.148 1.00 51.19 C -ATOM 286 CD ARG A 85 31.242 -20.936 -1.099 1.00 57.01 C -ATOM 287 NE ARG A 85 29.814 -20.937 -1.470 1.00 59.55 N -ATOM 288 CZ ARG A 85 29.194 -19.985 -2.170 1.00 61.04 C -ATOM 289 NH1 ARG A 85 29.854 -18.916 -2.603 1.00 62.58 N1+ -ATOM 290 NH2 ARG A 85 27.899 -20.099 -2.438 1.00 61.01 N -ATOM 291 N ILE A 86 34.116 -23.722 3.130 1.00 49.07 N -ATOM 292 CA ILE A 86 35.324 -24.455 3.502 1.00 51.21 C -ATOM 293 C ILE A 86 36.139 -24.787 2.247 1.00 54.67 C -ATOM 294 O ILE A 86 35.615 -25.379 1.297 1.00 55.58 O -ATOM 295 CB ILE A 86 35.008 -25.758 4.293 1.00 50.57 C -ATOM 296 CG1 ILE A 86 34.305 -25.431 5.611 1.00 48.51 C -ATOM 297 CG2 ILE A 86 36.299 -26.570 4.546 1.00 51.41 C -ATOM 298 CD1 ILE A 86 33.899 -26.655 6.441 1.00 48.15 C -ATOM 299 N LYS A 87 37.414 -24.398 2.248 1.00 57.33 N -ATOM 300 CA LYS A 87 38.315 -24.695 1.123 1.00 61.66 C -ATOM 301 C LYS A 87 38.439 -26.198 0.853 1.00 63.99 C -ATOM 302 O LYS A 87 38.828 -26.983 1.736 1.00 63.66 O -ATOM 303 CB LYS A 87 39.690 -24.044 1.314 1.00 62.54 C -ATOM 304 CG LYS A 87 39.619 -22.527 1.524 1.00 62.86 C -ATOM 305 CD LYS A 87 40.564 -21.759 0.610 1.00 66.96 C -ATOM 306 CE LYS A 87 42.006 -21.769 1.092 1.00 68.91 C -ATOM 307 NZ LYS A 87 42.735 -20.625 0.470 1.00 71.15 N1+ -ATOM 308 N ASP A 88 38.106 -26.579 -0.384 1.00 67.18 N -ATOM 309 CA ASP A 88 37.906 -27.987 -0.759 1.00 69.60 C -ATOM 310 C ASP A 88 39.036 -28.560 -1.615 1.00 72.46 C -ATOM 311 O ASP A 88 39.492 -27.913 -2.564 1.00 73.87 O -ATOM 312 CB ASP A 88 36.561 -28.158 -1.484 1.00 70.09 C -ATOM 313 CG ASP A 88 35.802 -29.406 -1.030 1.00 71.40 C -ATOM 314 OD1 ASP A 88 36.358 -30.531 -1.161 1.00 73.95 O -ATOM 315 OD2 ASP A 88 34.647 -29.254 -0.547 1.00 70.83 O1- -ATOM 317 N NME A 89 39.584 -29.889 -1.307 1.00 0.00 N -ATOM 318 CH3 NME A 89 40.628 -30.149 -2.283 1.00 0.00 C -ATOM 319 H NME A 89 39.285 -30.515 -0.546 1.00 0.00 H -ATOM 320 1HH3 NME A 89 40.452 -29.569 -3.176 1.00 0.00 H -ATOM 321 2HH3 NME A 89 41.592 -29.880 -1.875 1.00 0.00 H -ATOM 322 3HH3 NME A 89 40.638 -31.198 -2.542 1.00 0.00 H -ATOM 323 N SER B 1 26.648 -7.673 -2.859 1.00 0.00 N -ATOM 324 CA SER B 1 27.233 -7.101 -1.667 1.00 0.00 C -ATOM 325 C SER B 1 26.907 -5.612 -1.569 1.00 0.00 C -ATOM 326 O SER B 1 26.593 -4.961 -2.565 1.00 0.00 O -ATOM 327 CB SER B 1 28.738 -7.296 -1.671 1.00 0.00 C -ATOM 328 OG SER B 1 29.236 -7.088 -0.366 1.00 0.00 O -ATOM 329 N GLY B 2 26.992 -5.077 -0.362 1.00 0.00 N -ATOM 330 CA GLY B 2 26.845 -3.656 -0.149 1.00 0.00 C -ATOM 331 C GLY B 2 27.507 -3.217 1.137 1.00 0.00 C -ATOM 332 O GLY B 2 27.706 -4.018 2.056 1.00 0.00 O -ATOM 333 N VAL B 3 27.859 -1.940 1.192 1.00 0.00 N -ATOM 334 CA VAL B 3 28.331 -1.303 2.427 1.00 0.00 C -ATOM 335 C VAL B 3 27.578 0.004 2.597 1.00 0.00 C -ATOM 336 O VAL B 3 27.337 0.706 1.625 1.00 0.00 O -ATOM 337 CB VAL B 3 29.872 -1.016 2.402 1.00 0.00 C -ATOM 338 CG1 VAL B 3 30.313 -0.287 3.660 1.00 0.00 C -ATOM 339 CG2 VAL B 3 30.645 -2.304 2.281 1.00 0.00 C -ATOM 340 N LEU B 4 27.196 0.313 3.824 1.00 0.00 N -ATOM 341 CA LEU B 4 26.593 1.599 4.139 1.00 0.00 C -ATOM 342 C LEU B 4 27.374 2.234 5.277 1.00 0.00 C -ATOM 343 O LEU B 4 27.809 1.537 6.184 1.00 0.00 O -ATOM 344 CB LEU B 4 25.126 1.423 4.523 1.00 0.00 C -ATOM 345 CG LEU B 4 24.372 2.659 5.006 1.00 0.00 C -ATOM 346 CD1 LEU B 4 23.722 3.410 3.838 1.00 0.00 C -ATOM 347 CD2 LEU B 4 23.339 2.252 6.040 1.00 0.00 C -ATOM 348 N TRP B 5 27.581 3.544 5.202 1.00 0.00 N -ATOM 349 CA TRP B 5 28.256 4.302 6.265 1.00 0.00 C -ATOM 350 C TRP B 5 27.782 5.764 6.203 1.00 0.00 C -ATOM 351 O TRP B 5 27.781 6.361 5.132 1.00 0.00 O -ATOM 352 CB TRP B 5 29.786 4.080 6.244 1.00 0.00 C -ATOM 353 CG TRP B 5 30.578 4.780 5.178 1.00 0.00 C -ATOM 354 CD1 TRP B 5 31.371 5.876 5.356 1.00 0.00 C -ATOM 355 CD2 TRP B 5 30.699 4.419 3.786 1.00 0.00 C -ATOM 356 CE2 TRP B 5 31.567 5.366 3.184 1.00 0.00 C -ATOM 357 CE3 TRP B 5 30.145 3.406 2.985 1.00 0.00 C -ATOM 358 NE1 TRP B 5 31.961 6.237 4.166 1.00 0.00 N -ATOM 359 CZ2 TRP B 5 31.900 5.332 1.814 1.00 0.00 C -ATOM 360 CZ3 TRP B 5 30.481 3.370 1.617 1.00 0.00 C -ATOM 361 CH2 TRP B 5 31.354 4.330 1.052 1.00 0.00 C -ATOM 362 N ASP B 6 27.359 6.321 7.347 1.00 0.00 N -ATOM 363 CA ASP B 6 26.200 7.261 7.373 1.00 0.00 C -ATOM 364 C ASP B 6 26.327 8.527 8.209 1.00 0.00 C -ATOM 365 O ASP B 6 27.355 9.204 8.133 1.00 0.00 O -ATOM 366 CB ASP B 6 24.981 6.492 7.874 1.00 0.00 C -ATOM 367 CG ASP B 6 23.690 7.000 7.318 1.00 0.00 C -ATOM 368 OD1 ASP B 6 23.297 6.534 6.227 1.00 0.00 O -ATOM 369 OD2 ASP B 6 23.048 7.824 8.001 1.00 0.00 O1- -ATOM 370 N VAL B 7 25.273 8.827 8.998 1.00 0.00 N -ATOM 371 CA VAL B 7 25.077 10.106 9.753 1.00 0.00 C -ATOM 372 C VAL B 7 24.025 10.057 10.910 1.00 0.00 C -ATOM 373 O VAL B 7 22.841 9.754 10.672 1.00 0.00 O -ATOM 374 CB VAL B 7 24.728 11.290 8.794 1.00 0.00 C -ATOM 375 CG1 VAL B 7 23.798 12.321 9.464 1.00 0.00 C -ATOM 376 CG2 VAL B 7 26.001 11.972 8.290 1.00 0.00 C -ATOM 377 N PRO B 8 24.444 10.408 12.158 1.00 0.00 N -ATOM 378 CA PRO B 8 23.582 10.289 13.366 1.00 0.00 C -ATOM 379 C PRO B 8 22.343 11.208 13.388 1.00 0.00 C -ATOM 380 O PRO B 8 22.383 12.328 12.873 1.00 0.00 O -ATOM 381 CB PRO B 8 24.534 10.643 14.521 1.00 0.00 C -ATOM 382 CG PRO B 8 25.558 11.560 13.894 1.00 0.00 C -ATOM 383 CD PRO B 8 25.745 11.041 12.475 1.00 0.00 C -ATOM 384 N SER B 9 21.269 10.724 14.011 1.00 0.00 N -ATOM 385 CA SER B 9 19.949 11.377 13.999 1.00 0.00 C -ATOM 386 C SER B 9 19.770 12.480 15.072 1.00 0.00 C -ATOM 387 O SER B 9 20.574 12.560 16.009 1.00 0.00 O -ATOM 388 CB SER B 9 18.863 10.301 14.115 1.00 0.00 C -ATOM 389 OG SER B 9 19.383 9.128 14.714 1.00 0.00 O -ATOM 390 N PRO B 10 18.714 13.328 14.944 1.00 0.00 N -ATOM 391 CA PRO B 10 18.566 14.524 15.806 1.00 0.00 C -ATOM 392 C PRO B 10 18.654 14.261 17.317 1.00 0.00 C -ATOM 393 O PRO B 10 17.745 13.675 17.903 1.00 0.00 O -ATOM 394 CB PRO B 10 17.176 15.066 15.429 1.00 0.00 C -ATOM 395 CG PRO B 10 16.928 14.558 14.048 1.00 0.00 C -ATOM 396 CD PRO B 10 17.583 13.200 14.000 1.00 0.00 C -ATOM 397 N PRO B 11 17.891 13.991 16.272 1.00 0.00 N -ATOM 398 CA PRO B 11 16.518 13.614 16.651 1.00 0.00 C -ATOM 399 C PRO B 11 16.138 13.671 18.106 1.00 0.00 C -ATOM 400 O PRO B 11 16.740 13.014 18.954 1.00 0.00 O -ATOM 401 CB PRO B 11 16.185 12.191 16.140 1.00 0.00 C -ATOM 402 CG PRO B 11 17.560 11.599 15.871 1.00 0.00 C -ATOM 403 CD PRO B 11 18.432 12.857 15.512 1.00 0.00 C -ATOM 404 N GLU B 12 15.063 14.468 18.306 1.00 0.00 N -ATOM 405 CA GLU B 12 14.242 14.993 19.371 1.00 0.00 C -ATOM 406 C GLU B 12 14.328 14.221 20.679 1.00 0.00 C -ATOM 407 O GLU B 12 14.948 13.156 20.778 1.00 0.00 O -ATOM 408 CB GLU B 12 12.791 15.061 18.810 1.00 0.00 C -ATOM 409 CG GLU B 12 11.865 16.211 19.246 1.00 0.00 C -ATOM 410 CD GLU B 12 10.730 15.644 20.076 1.00 0.00 C -ATOM 411 OE1 GLU B 12 10.966 15.332 21.266 1.00 0.00 O -ATOM 412 OE2 GLU B 12 9.612 15.486 19.515 1.00 0.00 O1- -ATOM 413 N THR B 13 13.671 14.782 21.722 1.00 0.00 N -ATOM 414 CA THR B 13 13.584 14.336 23.091 1.00 0.00 C -ATOM 415 C THR B 13 12.873 13.041 23.012 1.00 0.00 C -ATOM 416 O THR B 13 12.669 12.366 24.014 1.00 0.00 O -ATOM 417 CB THR B 13 12.648 15.060 23.981 1.00 0.00 C -ATOM 418 CG2 THR B 13 12.770 16.576 23.759 1.00 0.00 C -ATOM 419 OG1 THR B 13 11.348 14.601 23.669 1.00 0.00 O -ATOM 420 N GLN B 14 12.408 12.731 21.784 1.00 0.00 N -ATOM 421 CA GLN B 14 11.801 11.485 21.400 1.00 0.00 C -ATOM 422 C GLN B 14 12.720 10.436 21.880 1.00 0.00 C -ATOM 423 O GLN B 14 12.269 9.496 22.531 1.00 0.00 O -ATOM 424 CB GLN B 14 11.957 11.248 19.904 1.00 0.00 C -ATOM 425 CG GLN B 14 11.922 9.766 19.486 1.00 0.00 C -ATOM 426 CD GLN B 14 12.792 9.690 18.239 1.00 0.00 C -ATOM 427 NE2 GLN B 14 13.153 10.896 17.724 1.00 0.00 N -ATOM 428 OE1 GLN B 14 13.140 8.622 17.745 1.00 0.00 O -ATOM 429 N LYS B 15 14.028 10.618 21.584 1.00 0.00 N -ATOM 430 CA LYS B 15 15.151 9.819 21.953 1.00 0.00 C -ATOM 431 C LYS B 15 15.019 8.380 21.510 1.00 0.00 C -ATOM 432 O LYS B 15 14.615 7.520 22.295 1.00 0.00 O -ATOM 433 CB LYS B 15 15.446 9.957 23.484 1.00 0.00 C -ATOM 434 CG LYS B 15 14.826 9.037 24.584 1.00 0.00 C -ATOM 435 CD LYS B 15 13.356 9.080 25.028 1.00 0.00 C -ATOM 436 CE LYS B 15 12.560 7.796 24.723 1.00 0.00 C -ATOM 437 NZ LYS B 15 13.459 6.621 24.656 1.00 0.00 N1+ -ATOM 438 N ALA B 16 15.370 8.006 20.253 1.00 0.00 N -ATOM 439 CA ALA B 16 15.203 6.555 20.319 1.00 0.00 C -ATOM 440 C ALA B 16 16.163 5.919 21.334 1.00 0.00 C -ATOM 441 O ALA B 16 17.142 5.271 20.945 1.00 0.00 O -ATOM 442 CB ALA B 16 15.386 5.943 18.935 1.00 0.00 C -ATOM 443 N GLU B 17 15.876 6.100 22.628 1.00 0.00 N -ATOM 444 CA GLU B 17 16.808 5.687 23.693 1.00 0.00 C -ATOM 445 C GLU B 17 16.519 4.323 24.334 1.00 0.00 C -ATOM 446 O GLU B 17 15.379 4.010 24.711 1.00 0.00 O -ATOM 447 CB GLU B 17 16.985 6.784 24.764 1.00 0.00 C -ATOM 448 CG GLU B 17 18.059 7.863 24.431 1.00 0.00 C -ATOM 449 CD GLU B 17 19.509 7.319 24.386 1.00 0.00 C -ATOM 450 OE1 GLU B 17 19.926 6.767 23.332 1.00 0.00 O -ATOM 451 OE2 GLU B 17 20.239 7.469 25.401 1.00 0.00 O1- -ATOM 452 N LEU B 18 17.587 3.541 24.474 1.00 0.00 N -ATOM 453 CA LEU B 18 17.522 2.149 24.873 1.00 0.00 C -ATOM 454 C LEU B 18 18.599 1.893 25.929 1.00 0.00 C -ATOM 455 O LEU B 18 19.710 2.405 25.806 1.00 0.00 O -ATOM 456 CB LEU B 18 17.809 1.302 23.637 1.00 0.00 C -ATOM 457 CG LEU B 18 16.805 0.273 23.124 1.00 0.00 C -ATOM 458 CD1 LEU B 18 15.429 0.872 23.073 1.00 0.00 C -ATOM 459 CD2 LEU B 18 17.226 -0.226 21.741 1.00 0.00 C -ATOM 460 N GLU B 19 18.286 1.109 26.959 1.00 0.00 N -ATOM 461 CA GLU B 19 19.312 0.704 27.930 1.00 0.00 C -ATOM 462 C GLU B 19 20.276 -0.294 27.299 1.00 0.00 C -ATOM 463 O GLU B 19 19.862 -1.168 26.545 1.00 0.00 O -ATOM 464 CB GLU B 19 18.708 0.049 29.170 1.00 0.00 C -ATOM 465 CG GLU B 19 17.498 0.716 29.754 1.00 0.00 C -ATOM 466 CD GLU B 19 16.763 -0.196 30.730 1.00 0.00 C -ATOM 467 OE1 GLU B 19 17.201 -1.357 30.921 1.00 0.00 O -ATOM 468 OE2 GLU B 19 15.744 0.249 31.306 1.00 0.00 O1- -ATOM 469 N GLU B 20 21.558 -0.164 27.627 1.00 0.00 N -ATOM 470 CA GLU B 20 22.577 -1.098 27.159 1.00 0.00 C -ATOM 471 C GLU B 20 22.248 -2.539 27.556 1.00 0.00 C -ATOM 472 O GLU B 20 21.637 -2.774 28.596 1.00 0.00 O -ATOM 473 CB GLU B 20 23.951 -0.707 27.699 1.00 0.00 C -ATOM 474 CG GLU B 20 24.520 0.582 27.097 1.00 0.00 C -ATOM 475 CD GLU B 20 25.972 0.846 27.506 1.00 0.00 C -ATOM 476 OE1 GLU B 20 26.501 0.108 28.372 1.00 0.00 O -ATOM 477 OE2 GLU B 20 26.585 1.792 26.959 1.00 0.00 O1- -ATOM 478 N GLY B 21 22.647 -3.498 26.724 1.00 0.00 N -ATOM 479 CA GLY B 21 22.346 -4.901 26.976 1.00 0.00 C -ATOM 480 C GLY B 21 21.969 -5.686 25.734 1.00 0.00 C -ATOM 481 O GLY B 21 22.084 -5.184 24.616 1.00 0.00 O -ATOM 482 N VAL B 22 21.513 -6.920 25.941 1.00 0.00 N -ATOM 483 CA VAL B 22 21.198 -7.850 24.853 1.00 0.00 C -ATOM 484 C VAL B 22 19.691 -7.910 24.627 1.00 0.00 C -ATOM 485 O VAL B 22 18.939 -8.102 25.577 1.00 0.00 O -ATOM 486 CB VAL B 22 21.692 -9.280 25.174 1.00 0.00 C -ATOM 487 CG1 VAL B 22 21.596 -10.155 23.927 1.00 0.00 C -ATOM 488 CG2 VAL B 22 23.130 -9.255 25.692 1.00 0.00 C -ATOM 489 N TYR B 23 19.269 -7.776 23.371 1.00 0.00 N -ATOM 490 CA TYR B 23 17.852 -7.693 23.018 1.00 0.00 C -ATOM 491 C TYR B 23 17.403 -8.761 22.026 1.00 0.00 C -ATOM 492 O TYR B 23 18.148 -9.159 21.139 1.00 0.00 O -ATOM 493 CB TYR B 23 17.537 -6.331 22.409 1.00 0.00 C -ATOM 494 CG TYR B 23 17.568 -5.174 23.381 1.00 0.00 C -ATOM 495 CD1 TYR B 23 18.777 -4.673 23.872 1.00 0.00 C -ATOM 496 CD2 TYR B 23 16.389 -4.564 23.778 1.00 0.00 C -ATOM 497 CE1 TYR B 23 18.798 -3.613 24.768 1.00 0.00 C -ATOM 498 CE2 TYR B 23 16.387 -3.510 24.660 1.00 0.00 C -ATOM 499 CZ TYR B 23 17.592 -3.031 25.158 1.00 0.00 C -ATOM 500 OH TYR B 23 17.570 -1.970 26.030 1.00 0.00 O -ATOM 501 N ARG B 24 16.167 -9.218 22.191 1.00 0.00 N -ATOM 502 CA ARG B 24 15.500 -10.016 21.178 1.00 0.00 C -ATOM 503 C ARG B 24 14.986 -9.081 20.092 1.00 0.00 C -ATOM 504 O ARG B 24 14.426 -8.029 20.384 1.00 0.00 O -ATOM 505 CB ARG B 24 14.329 -10.788 21.779 1.00 0.00 C -ATOM 506 CG ARG B 24 14.726 -11.883 22.738 1.00 0.00 C -ATOM 507 CD ARG B 24 13.515 -12.492 23.409 1.00 0.00 C -ATOM 508 NE ARG B 24 13.905 -13.031 24.702 1.00 0.00 N -ATOM 509 CZ ARG B 24 14.310 -14.280 24.926 1.00 0.00 C -ATOM 510 NH1 ARG B 24 14.363 -15.163 23.929 1.00 0.00 N1+ -ATOM 511 NH2 ARG B 24 14.670 -14.646 26.156 1.00 0.00 N -ATOM 512 N ILE B 25 15.183 -9.460 18.838 1.00 0.00 N -ATOM 513 CA ILE B 25 14.602 -8.718 17.742 1.00 0.00 C -ATOM 514 C ILE B 25 13.383 -9.505 17.294 1.00 0.00 C -ATOM 515 O ILE B 25 13.494 -10.684 16.932 1.00 0.00 O -ATOM 516 CB ILE B 25 15.607 -8.518 16.588 1.00 0.00 C -ATOM 517 CG1 ILE B 25 16.913 -7.930 17.118 1.00 0.00 C -ATOM 518 CG2 ILE B 25 15.009 -7.611 15.515 1.00 0.00 C -ATOM 519 CD1 ILE B 25 17.994 -7.711 16.059 1.00 0.00 C -ATOM 520 N LYS B 26 12.214 -8.867 17.343 1.00 0.00 N -ATOM 521 CA LYS B 26 10.956 -9.552 17.060 1.00 0.00 C -ATOM 522 C LYS B 26 10.220 -8.950 15.874 1.00 0.00 C -ATOM 523 O LYS B 26 10.372 -7.764 15.563 1.00 0.00 O -ATOM 524 CB LYS B 26 10.031 -9.532 18.286 1.00 0.00 C -ATOM 525 CG LYS B 26 10.628 -10.143 19.536 1.00 0.00 C -ATOM 526 CD LYS B 26 9.623 -11.081 20.185 1.00 0.00 C -ATOM 527 CE LYS B 26 10.125 -11.545 21.539 1.00 0.00 C -ATOM 528 NZ LYS B 26 8.987 -12.024 22.370 1.00 0.00 N1+ -ATOM 529 N GLN B 27 9.403 -9.762 15.215 1.00 0.00 N -ATOM 530 CA GLN B 27 8.613 -9.245 14.109 1.00 0.00 C -ATOM 531 C GLN B 27 7.118 -9.557 14.205 1.00 0.00 C -ATOM 532 O GLN B 27 6.728 -10.608 14.701 1.00 0.00 O -ATOM 533 CB GLN B 27 9.213 -9.669 12.769 1.00 0.00 C -ATOM 534 CG GLN B 27 8.856 -11.041 12.280 1.00 0.00 C -ATOM 535 CD GLN B 27 8.802 -11.062 10.769 1.00 0.00 C -ATOM 536 NE2 GLN B 27 9.033 -12.223 10.180 1.00 0.00 N -ATOM 537 OE1 GLN B 27 8.567 -10.027 10.138 1.00 0.00 O -ATOM 538 N GLN B 28 6.299 -8.632 13.717 1.00 0.00 N -ATOM 539 CA GLN B 28 4.847 -8.693 13.901 1.00 0.00 C -ATOM 540 C GLN B 28 4.083 -9.772 13.113 1.00 0.00 C -ATOM 541 O GLN B 28 4.633 -10.466 12.265 1.00 0.00 O -ATOM 542 CB GLN B 28 4.208 -7.312 13.689 1.00 0.00 C -ATOM 543 CG GLN B 28 3.578 -6.707 14.958 1.00 0.00 C -ATOM 544 CD GLN B 28 2.261 -7.382 15.367 1.00 0.00 C -ATOM 545 NE2 GLN B 28 1.174 -6.608 15.362 1.00 0.00 N -ATOM 546 OE1 GLN B 28 2.225 -8.577 15.694 1.00 0.00 O -ATOM 547 N GLY B 29 2.794 -9.884 13.421 1.00 0.00 N -ATOM 548 CA GLY B 29 1.969 -10.995 12.978 1.00 0.00 C -ATOM 549 C GLY B 29 1.451 -10.965 11.556 1.00 0.00 C -ATOM 550 O GLY B 29 2.200 -10.693 10.619 1.00 0.00 O -ATOM 551 N ILE B 30 0.170 -11.290 11.391 1.00 0.00 N -ATOM 552 CA ILE B 30 -0.675 -11.714 12.512 1.00 0.00 C -ATOM 553 C ILE B 30 -0.178 -13.041 13.101 1.00 0.00 C -ATOM 554 O ILE B 30 0.850 -13.577 12.664 1.00 0.00 O -ATOM 555 CB ILE B 30 -2.164 -11.811 12.119 1.00 0.00 C -ATOM 556 CG1 ILE B 30 -2.527 -10.757 11.060 1.00 0.00 C -ATOM 557 CG2 ILE B 30 -3.054 -11.663 13.362 1.00 0.00 C -ATOM 558 CD1 ILE B 30 -2.338 -11.201 9.607 1.00 0.00 C -ATOM 559 N PHE B 31 -0.903 -13.551 14.095 1.00 0.00 N -ATOM 560 CA PHE B 31 -0.464 -14.676 14.938 1.00 0.00 C -ATOM 561 C PHE B 31 0.377 -14.176 16.121 1.00 0.00 C -ATOM 562 O PHE B 31 0.437 -14.823 17.169 1.00 0.00 O -ATOM 563 CB PHE B 31 0.291 -15.767 14.145 1.00 0.00 C -ATOM 564 CG PHE B 31 -0.441 -16.272 12.914 1.00 0.00 C -ATOM 565 CD1 PHE B 31 -1.778 -16.664 12.976 1.00 0.00 C -ATOM 566 CD2 PHE B 31 0.226 -16.391 11.700 1.00 0.00 C -ATOM 567 CE1 PHE B 31 -2.447 -17.145 11.831 1.00 0.00 C -ATOM 568 CE2 PHE B 31 -0.433 -16.870 10.564 1.00 0.00 C -ATOM 569 CZ PHE B 31 -1.773 -17.251 10.630 1.00 0.00 C -ATOM 570 N GLY B 32 1.017 -13.020 15.949 1.00 0.00 N -ATOM 571 CA GLY B 32 1.769 -12.386 17.028 1.00 0.00 C -ATOM 572 C GLY B 32 3.192 -12.057 16.635 1.00 0.00 C -ATOM 573 O GLY B 32 3.502 -11.904 15.451 1.00 0.00 O -ATOM 574 N LYS B 33 4.060 -11.948 17.636 1.00 0.00 N -ATOM 575 CA LYS B 33 5.459 -11.600 17.400 1.00 0.00 C -ATOM 576 C LYS B 33 6.342 -12.841 17.418 1.00 0.00 C -ATOM 577 O LYS B 33 6.060 -13.798 18.140 1.00 0.00 O -ATOM 578 CB LYS B 33 5.952 -10.563 18.415 1.00 0.00 C -ATOM 579 CG LYS B 33 5.190 -9.254 18.371 1.00 0.00 C -ATOM 580 CD LYS B 33 5.622 -8.300 19.468 1.00 0.00 C -ATOM 581 CE LYS B 33 4.600 -7.158 19.634 1.00 0.00 C -ATOM 582 NZ LYS B 33 3.345 -7.547 20.387 1.00 0.00 N1+ -ATOM 583 N THR B 34 7.407 -12.817 16.615 1.00 0.00 N -ATOM 584 CA THR B 34 8.311 -13.948 16.487 1.00 0.00 C -ATOM 585 C THR B 34 9.741 -13.445 16.521 1.00 0.00 C -ATOM 586 O THR B 34 10.085 -12.481 15.847 1.00 0.00 O -ATOM 587 CB THR B 34 8.063 -14.724 15.165 1.00 0.00 C -ATOM 588 CG2 THR B 34 9.188 -15.697 14.882 1.00 0.00 C -ATOM 589 OG1 THR B 34 6.867 -15.491 15.283 1.00 0.00 O -ATOM 590 N GLN B 35 10.582 -14.103 17.303 1.00 0.00 N -ATOM 591 CA GLN B 35 11.969 -13.721 17.351 1.00 0.00 C -ATOM 592 C GLN B 35 12.650 -14.078 16.037 1.00 0.00 C -ATOM 593 O GLN B 35 12.572 -15.226 15.588 1.00 0.00 O -ATOM 594 CB GLN B 35 12.660 -14.423 18.495 1.00 0.00 C -ATOM 595 CG GLN B 35 14.100 -14.010 18.654 1.00 0.00 C -ATOM 596 CD GLN B 35 14.688 -14.546 19.906 1.00 0.00 C -ATOM 597 NE2 GLN B 35 15.972 -14.879 19.856 1.00 0.00 N -ATOM 598 OE1 GLN B 35 13.998 -14.661 20.931 1.00 0.00 O -ATOM 599 N VAL B 36 13.299 -13.090 15.423 1.00 0.00 N -ATOM 600 CA VAL B 36 14.040 -13.309 14.194 1.00 0.00 C -ATOM 601 C VAL B 36 15.524 -13.181 14.484 1.00 0.00 C -ATOM 602 O VAL B 36 16.355 -13.539 13.662 1.00 0.00 O -ATOM 603 CB VAL B 36 13.625 -12.342 13.032 1.00 0.00 C -ATOM 604 CG1 VAL B 36 12.162 -12.522 12.677 1.00 0.00 C -ATOM 605 CG2 VAL B 36 13.887 -10.882 13.389 1.00 0.00 C -ATOM 606 N GLY B 37 15.869 -12.694 15.664 1.00 0.00 N -ATOM 607 CA GLY B 37 17.288 -12.565 15.977 1.00 0.00 C -ATOM 608 C GLY B 37 17.537 -11.787 17.240 1.00 0.00 C -ATOM 609 O GLY B 37 16.610 -11.510 18.012 1.00 0.00 O -ATOM 610 N VAL B 38 18.800 -11.418 17.404 1.00 0.00 N -ATOM 611 CA VAL B 38 19.330 -10.866 18.623 1.00 0.00 C -ATOM 612 C VAL B 38 20.245 -9.675 18.310 1.00 0.00 C -ATOM 613 O VAL B 38 20.910 -9.655 17.264 1.00 0.00 O -ATOM 614 CB VAL B 38 20.134 -11.965 19.397 1.00 0.00 C -ATOM 615 CG1 VAL B 38 20.710 -11.429 20.687 1.00 0.00 C -ATOM 616 CG2 VAL B 38 19.238 -13.182 19.706 1.00 0.00 C -ATOM 617 N GLY B 39 20.296 -8.697 19.221 1.00 0.00 N -ATOM 618 CA GLY B 39 21.225 -7.584 19.089 1.00 0.00 C -ATOM 619 C GLY B 39 21.746 -7.027 20.396 1.00 0.00 C -ATOM 620 O GLY B 39 21.236 -7.344 21.456 1.00 0.00 O -ATOM 621 N VAL B 40 22.763 -6.174 20.308 1.00 0.00 N -ATOM 622 CA VAL B 40 23.379 -5.582 21.486 1.00 0.00 C -ATOM 623 C VAL B 40 23.345 -4.065 21.426 1.00 0.00 C -ATOM 624 O VAL B 40 23.765 -3.464 20.439 1.00 0.00 O -ATOM 625 CB VAL B 40 24.839 -6.057 21.647 1.00 0.00 C -ATOM 626 CG1 VAL B 40 25.517 -5.357 22.823 1.00 0.00 C -ATOM 627 CG2 VAL B 40 24.874 -7.554 21.844 1.00 0.00 C -ATOM 628 N GLN B 41 22.840 -3.454 22.490 1.00 0.00 N -ATOM 629 CA GLN B 41 22.858 -2.010 22.628 1.00 0.00 C -ATOM 630 C GLN B 41 24.047 -1.659 23.489 1.00 0.00 C -ATOM 631 O GLN B 41 24.165 -2.146 24.609 1.00 0.00 O -ATOM 632 CB GLN B 41 21.560 -1.497 23.256 1.00 0.00 C -ATOM 633 CG GLN B 41 21.546 0.013 23.584 1.00 0.00 C -ATOM 634 CD GLN B 41 21.151 0.904 22.393 1.00 0.00 C -ATOM 635 NE2 GLN B 41 21.085 2.201 22.641 1.00 0.00 N -ATOM 636 OE1 GLN B 41 20.898 0.429 21.276 1.00 0.00 O -ATOM 637 N LYS B 42 24.940 -0.840 22.938 1.00 0.00 N -ATOM 638 CA LYS B 42 26.124 -0.347 23.634 1.00 0.00 C -ATOM 639 C LYS B 42 26.366 1.087 23.214 1.00 0.00 C -ATOM 640 O LYS B 42 26.540 1.374 22.027 1.00 0.00 O -ATOM 641 CB LYS B 42 27.353 -1.191 23.300 1.00 0.00 C -ATOM 642 CG LYS B 42 28.550 -0.969 24.248 1.00 0.00 C -ATOM 643 CD LYS B 42 29.881 -1.171 23.510 1.00 0.00 C -ATOM 644 CE LYS B 42 31.132 -1.029 24.410 1.00 0.00 C -ATOM 645 NZ LYS B 42 32.395 -1.269 23.606 1.00 0.00 N1+ -ATOM 646 N GLU B 43 26.348 1.990 24.192 1.00 0.00 N -ATOM 647 CA GLU B 43 26.655 3.399 23.958 1.00 0.00 C -ATOM 648 C GLU B 43 25.734 4.048 22.930 1.00 0.00 C -ATOM 649 O GLU B 43 26.206 4.746 22.035 1.00 0.00 O -ATOM 650 CB GLU B 43 28.116 3.555 23.522 1.00 0.00 C -ATOM 651 CG GLU B 43 29.133 3.161 24.588 1.00 0.00 C -ATOM 652 CD GLU B 43 30.551 3.010 24.041 1.00 0.00 C -ATOM 653 OE1 GLU B 43 30.731 3.019 22.801 1.00 0.00 O -ATOM 654 OE2 GLU B 43 31.490 2.880 24.859 1.00 0.00 O1- -ATOM 655 N GLY B 44 24.427 3.815 23.052 1.00 0.00 N -ATOM 656 CA GLY B 44 23.439 4.443 22.167 1.00 0.00 C -ATOM 657 C GLY B 44 23.247 3.791 20.802 1.00 0.00 C -ATOM 658 O GLY B 44 22.352 4.168 20.054 1.00 0.00 O -ATOM 659 N VAL B 45 24.080 2.806 20.476 1.00 0.00 N -ATOM 660 CA VAL B 45 24.042 2.143 19.170 1.00 0.00 C -ATOM 661 C VAL B 45 23.572 0.681 19.305 1.00 0.00 C -ATOM 662 O VAL B 45 24.016 -0.055 20.196 1.00 0.00 O -ATOM 663 CB VAL B 45 25.437 2.247 18.476 1.00 0.00 C -ATOM 664 CG1 VAL B 45 25.497 1.442 17.173 1.00 0.00 C -ATOM 665 CG2 VAL B 45 25.816 3.738 18.246 1.00 0.00 C -ATOM 666 N PHE B 46 22.656 0.280 18.427 1.00 0.00 N -ATOM 667 CA PHE B 46 22.148 -1.076 18.416 1.00 0.00 C -ATOM 668 C PHE B 46 22.851 -1.899 17.339 1.00 0.00 C -ATOM 669 O PHE B 46 22.769 -1.566 16.161 1.00 0.00 O -ATOM 670 CB PHE B 46 20.639 -1.068 18.201 1.00 0.00 C -ATOM 671 CG PHE B 46 19.996 -2.393 18.423 1.00 0.00 C -ATOM 672 CD1 PHE B 46 19.756 -2.859 19.714 1.00 0.00 C -ATOM 673 CD2 PHE B 46 19.638 -3.193 17.340 1.00 0.00 C -ATOM 674 CE1 PHE B 46 19.151 -4.094 19.927 1.00 0.00 C -ATOM 675 CE2 PHE B 46 19.034 -4.435 17.540 1.00 0.00 C -ATOM 676 CZ PHE B 46 18.793 -4.888 18.833 1.00 0.00 C -ATOM 677 N HIS B 47 23.537 -2.966 17.762 1.00 0.00 N -ATOM 678 CA HIS B 47 24.379 -3.788 16.886 1.00 0.00 C -ATOM 679 C HIS B 47 23.744 -5.135 16.625 1.00 0.00 C -ATOM 680 O HIS B 47 23.417 -5.850 17.550 1.00 0.00 O -ATOM 681 CB HIS B 47 25.759 -4.054 17.516 1.00 0.00 C -ATOM 682 CG HIS B 47 26.461 -2.823 17.995 1.00 0.00 C -ATOM 683 CD2 HIS B 47 27.539 -2.164 17.505 1.00 0.00 C -ATOM 684 ND1 HIS B 47 26.067 -2.133 19.123 1.00 0.00 N -ATOM 685 CE1 HIS B 47 26.858 -1.087 19.292 1.00 0.00 C -ATOM 686 NE2 HIS B 47 27.761 -1.086 18.326 1.00 0.00 N -ATOM 687 N THR B 48 23.596 -5.501 15.367 1.00 0.00 N -ATOM 688 CA THR B 48 23.101 -6.823 15.058 1.00 0.00 C -ATOM 689 C THR B 48 23.725 -7.350 13.772 1.00 0.00 C -ATOM 690 O THR B 48 24.716 -6.788 13.264 1.00 0.00 O -ATOM 691 CB THR B 48 21.517 -6.916 15.109 1.00 0.00 C -ATOM 692 CG2 THR B 48 20.829 -5.945 14.135 1.00 0.00 C -ATOM 693 OG1 THR B 48 21.104 -8.260 14.820 1.00 0.00 O -ATOM 694 N MET B 49 23.200 -8.452 13.260 1.00 0.00 N -ATOM 695 CA MET B 49 23.757 -9.020 12.036 1.00 0.00 C -ATOM 696 C MET B 49 22.927 -8.617 10.825 1.00 0.00 C -ATOM 697 O MET B 49 21.697 -8.603 10.876 1.00 0.00 O -ATOM 698 CB MET B 49 23.882 -10.538 12.148 1.00 0.00 C -ATOM 699 CG MET B 49 24.835 -11.004 13.261 1.00 0.00 C -ATOM 700 SD MET B 49 25.236 -12.728 13.018 1.00 0.00 S -ATOM 701 CE MET B 49 26.784 -12.621 12.116 1.00 0.00 C -ATOM 702 N TRP B 50 23.601 -8.302 9.726 1.00 0.00 N -ATOM 703 CA TRP B 50 22.907 -7.861 8.517 1.00 0.00 C -ATOM 704 C TRP B 50 21.714 -8.759 8.140 1.00 0.00 C -ATOM 705 O TRP B 50 20.623 -8.256 7.861 1.00 0.00 O -ATOM 706 CB TRP B 50 23.877 -7.728 7.340 1.00 0.00 C -ATOM 707 CG TRP B 50 23.174 -7.736 6.038 1.00 0.00 C -ATOM 708 CD1 TRP B 50 23.090 -8.772 5.162 1.00 0.00 C -ATOM 709 CD2 TRP B 50 22.437 -6.653 5.459 1.00 0.00 C -ATOM 710 CE2 TRP B 50 21.904 -7.123 4.239 1.00 0.00 C -ATOM 711 CE3 TRP B 50 22.143 -5.347 5.875 1.00 0.00 C -ATOM 712 NE1 TRP B 50 22.321 -8.419 4.083 1.00 0.00 N -ATOM 713 CZ2 TRP B 50 21.114 -6.334 3.415 1.00 0.00 C -ATOM 714 CZ3 TRP B 50 21.348 -4.557 5.064 1.00 0.00 C -ATOM 715 CH2 TRP B 50 20.841 -5.056 3.838 1.00 0.00 C -ATOM 716 N HIS B 51 21.909 -10.078 8.145 1.00 0.00 N -ATOM 717 CA HIS B 51 20.906 -10.975 7.577 1.00 0.00 C -ATOM 718 C HIS B 51 19.658 -11.086 8.453 1.00 0.00 C -ATOM 719 O HIS B 51 18.642 -11.603 8.010 1.00 0.00 O -ATOM 720 CB HIS B 51 21.499 -12.355 7.238 1.00 0.00 C -ATOM 721 CG HIS B 51 21.656 -13.255 8.427 1.00 0.00 C -ATOM 722 CD2 HIS B 51 20.748 -13.997 9.109 1.00 0.00 C -ATOM 723 ND1 HIS B 51 22.866 -13.443 9.066 1.00 0.00 N -ATOM 724 CE1 HIS B 51 22.695 -14.263 10.091 1.00 0.00 C -ATOM 725 NE2 HIS B 51 21.420 -14.616 10.138 1.00 0.00 N -ATOM 726 N VAL B 52 19.730 -10.587 9.687 1.00 0.00 N -ATOM 727 CA VAL B 52 18.587 -10.611 10.607 1.00 0.00 C -ATOM 728 C VAL B 52 17.534 -9.547 10.241 1.00 0.00 C -ATOM 729 O VAL B 52 16.332 -9.830 10.242 1.00 0.00 O -ATOM 730 CB VAL B 52 19.048 -10.493 12.096 1.00 0.00 C -ATOM 731 CG1 VAL B 52 17.909 -10.106 13.016 1.00 0.00 C -ATOM 732 CG2 VAL B 52 19.673 -11.811 12.570 1.00 0.00 C -ATOM 733 N THR B 53 17.983 -8.343 9.896 1.00 0.00 N -ATOM 734 CA THR B 53 17.074 -7.218 9.656 1.00 0.00 C -ATOM 735 C THR B 53 17.062 -6.765 8.195 1.00 0.00 C -ATOM 736 O THR B 53 16.067 -6.206 7.722 1.00 0.00 O -ATOM 737 CB THR B 53 17.453 -5.990 10.520 1.00 0.00 C -ATOM 738 CG2 THR B 53 17.605 -6.378 11.996 1.00 0.00 C -ATOM 739 OG1 THR B 53 18.678 -5.425 10.024 1.00 0.00 O -ATOM 740 N ARG B 54 18.177 -7.002 7.499 1.00 0.00 N -ATOM 741 CA ARG B 54 18.403 -6.493 6.138 1.00 0.00 C -ATOM 742 C ARG B 54 18.153 -4.978 6.015 1.00 0.00 C -ATOM 743 O ARG B 54 17.742 -4.481 4.964 1.00 0.00 O -ATOM 744 CB ARG B 54 17.629 -7.309 5.079 1.00 0.00 C -ATOM 745 CG ARG B 54 17.973 -8.791 5.094 1.00 0.00 C -ATOM 746 CD ARG B 54 17.638 -9.573 3.811 1.00 0.00 C -ATOM 747 NE ARG B 54 18.237 -10.916 3.875 1.00 0.00 N -ATOM 748 CZ ARG B 54 17.678 -11.974 4.471 1.00 0.00 C -ATOM 749 NH1 ARG B 54 16.481 -11.897 5.050 1.00 0.00 N1+ -ATOM 750 NH2 ARG B 54 18.319 -13.130 4.490 1.00 0.00 N -ATOM 751 N GLY B 55 18.433 -4.255 7.099 1.00 0.00 N -ATOM 752 CA GLY B 55 18.343 -2.800 7.112 1.00 0.00 C -ATOM 753 C GLY B 55 16.975 -2.253 7.468 1.00 0.00 C -ATOM 754 O GLY B 55 16.780 -1.049 7.471 1.00 0.00 O -ATOM 755 N ALA B 56 16.027 -3.134 7.767 1.00 0.00 N -ATOM 756 CA ALA B 56 14.663 -2.721 8.077 1.00 0.00 C -ATOM 757 C ALA B 56 14.643 -1.832 9.312 1.00 0.00 C -ATOM 758 O ALA B 56 15.527 -1.919 10.166 1.00 0.00 O -ATOM 759 CB ALA B 56 13.768 -3.935 8.270 1.00 0.00 C -ATOM 760 N VAL B 57 13.638 -0.972 9.399 1.00 0.00 N -ATOM 761 CA VAL B 57 13.536 -0.036 10.501 1.00 0.00 C -ATOM 762 C VAL B 57 13.178 -0.789 11.774 1.00 0.00 C -ATOM 763 O VAL B 57 12.316 -1.666 11.763 1.00 0.00 O -ATOM 764 CB VAL B 57 12.495 1.068 10.207 1.00 0.00 C -ATOM 765 CG1 VAL B 57 12.371 2.021 11.376 1.00 0.00 C -ATOM 766 CG2 VAL B 57 12.881 1.838 8.947 1.00 0.00 C -ATOM 767 N LEU B 58 13.874 -0.472 12.857 1.00 0.00 N -ATOM 768 CA LEU B 58 13.515 -0.997 14.160 1.00 0.00 C -ATOM 769 C LEU B 58 12.623 -0.003 14.892 1.00 0.00 C -ATOM 770 O LEU B 58 12.608 1.197 14.590 1.00 0.00 O -ATOM 771 CB LEU B 58 14.764 -1.301 14.994 1.00 0.00 C -ATOM 772 CG LEU B 58 15.827 -2.222 14.389 1.00 0.00 C -ATOM 773 CD1 LEU B 58 16.988 -2.334 15.339 1.00 0.00 C -ATOM 774 CD2 LEU B 58 15.291 -3.593 14.044 1.00 0.00 C -ATOM 775 N THR B 59 11.870 -0.500 15.862 1.00 0.00 N -ATOM 776 CA THR B 59 10.907 0.340 16.536 1.00 0.00 C -ATOM 777 C THR B 59 10.904 0.056 18.038 1.00 0.00 C -ATOM 778 O THR B 59 10.822 -1.101 18.472 1.00 0.00 O -ATOM 779 CB THR B 59 9.517 0.215 15.864 1.00 0.00 C -ATOM 780 CG2 THR B 59 8.529 -0.623 16.683 1.00 0.00 C -ATOM 781 OG1 THR B 59 8.984 1.522 15.648 1.00 0.00 O -ATOM 782 N HIS B 60 11.050 1.115 18.831 1.00 0.00 N -ATOM 783 CA HIS B 60 10.940 0.966 20.277 1.00 0.00 C -ATOM 784 C HIS B 60 10.016 2.002 20.865 1.00 0.00 C -ATOM 785 O HIS B 60 10.140 3.206 20.589 1.00 0.00 O -ATOM 786 CB HIS B 60 12.296 0.976 20.977 1.00 0.00 C -ATOM 787 CG HIS B 60 12.222 0.558 22.412 1.00 0.00 C -ATOM 788 CD2 HIS B 60 11.998 -0.652 22.976 1.00 0.00 C -ATOM 789 ND1 HIS B 60 12.367 1.447 23.457 1.00 0.00 N -ATOM 790 CE1 HIS B 60 12.250 0.797 24.603 1.00 0.00 C -ATOM 791 NE2 HIS B 60 12.028 -0.478 24.339 1.00 0.00 N -ATOM 792 N ASN B 61 9.103 1.507 21.695 1.00 0.00 N -ATOM 793 CA ASN B 61 7.932 2.257 22.141 1.00 0.00 C -ATOM 794 C ASN B 61 6.966 2.489 20.958 1.00 0.00 C -ATOM 795 O ASN B 61 6.288 1.536 20.560 1.00 0.00 O -ATOM 796 CB ASN B 61 8.310 3.520 22.939 1.00 0.00 C -ATOM 797 CG ASN B 61 9.222 3.212 24.125 1.00 0.00 C -ATOM 798 ND2 ASN B 61 10.327 3.946 24.232 1.00 0.00 N -ATOM 799 OD1 ASN B 61 8.936 2.319 24.931 1.00 0.00 O -ATOM 800 N GLY B 62 6.924 3.668 20.331 1.00 0.00 N -ATOM 801 CA GLY B 62 7.881 4.763 20.472 1.00 0.00 C -ATOM 802 C GLY B 62 8.135 5.294 19.076 1.00 0.00 C -ATOM 803 O GLY B 62 7.188 5.576 18.335 1.00 0.00 O -ATOM 804 N LYS B 63 9.401 5.431 18.698 1.00 0.00 N -ATOM 805 CA LYS B 63 9.694 5.878 17.342 1.00 0.00 C -ATOM 806 C LYS B 63 10.782 5.068 16.616 1.00 0.00 C -ATOM 807 O LYS B 63 11.277 4.054 17.115 1.00 0.00 O -ATOM 808 CB LYS B 63 9.919 7.404 17.265 1.00 0.00 C -ATOM 809 CG LYS B 63 8.605 8.200 17.093 1.00 0.00 C -ATOM 810 CD LYS B 63 8.749 9.480 16.251 1.00 0.00 C -ATOM 811 CE LYS B 63 8.746 10.745 17.108 1.00 0.00 C -ATOM 812 NZ LYS B 63 10.085 11.054 17.685 1.00 0.00 N1+ -ATOM 813 N ARG B 64 11.118 5.535 15.420 1.00 0.00 N -ATOM 814 CA ARG B 64 12.005 4.839 14.511 1.00 0.00 C -ATOM 815 C ARG B 64 13.460 4.806 14.990 1.00 0.00 C -ATOM 816 O ARG B 64 13.932 5.701 15.697 1.00 0.00 O -ATOM 817 CB ARG B 64 11.900 5.446 13.107 1.00 0.00 C -ATOM 818 CG ARG B 64 10.536 5.252 12.451 1.00 0.00 C -ATOM 819 CD ARG B 64 10.464 5.952 11.102 1.00 0.00 C -ATOM 820 NE ARG B 64 9.228 5.632 10.380 1.00 0.00 N -ATOM 821 CZ ARG B 64 8.169 6.439 10.277 1.00 0.00 C -ATOM 822 NH1 ARG B 64 8.169 7.641 10.850 1.00 0.00 N1+ -ATOM 823 NH2 ARG B 64 7.097 6.042 9.596 1.00 0.00 N -ATOM 824 N LEU B 65 14.134 3.725 14.622 1.00 0.00 N -ATOM 825 CA LEU B 65 15.556 3.548 14.814 1.00 0.00 C -ATOM 826 C LEU B 65 16.014 3.012 13.473 1.00 0.00 C -ATOM 827 O LEU B 65 15.494 2.008 12.979 1.00 0.00 O -ATOM 828 CB LEU B 65 15.815 2.555 15.942 1.00 0.00 C -ATOM 829 CG LEU B 65 17.213 2.348 16.535 1.00 0.00 C -ATOM 830 CD1 LEU B 65 18.040 3.638 16.612 1.00 0.00 C -ATOM 831 CD2 LEU B 65 17.072 1.693 17.918 1.00 0.00 C -ATOM 832 N GLU B 66 16.962 3.714 12.869 1.00 0.00 N -ATOM 833 CA GLU B 66 17.267 3.520 11.468 1.00 0.00 C -ATOM 834 C GLU B 66 18.736 3.137 11.301 1.00 0.00 C -ATOM 835 O GLU B 66 19.567 3.515 12.125 1.00 0.00 O -ATOM 836 CB GLU B 66 16.916 4.796 10.698 1.00 0.00 C -ATOM 837 CG GLU B 66 15.903 4.572 9.595 1.00 0.00 C -ATOM 838 CD GLU B 66 15.153 5.830 9.220 1.00 0.00 C -ATOM 839 OE1 GLU B 66 15.807 6.842 8.890 1.00 0.00 O -ATOM 840 OE2 GLU B 66 13.901 5.811 9.245 1.00 0.00 O1- -ATOM 841 N PRO B 67 19.064 2.370 10.249 1.00 0.00 N -ATOM 842 CA PRO B 67 20.450 1.903 10.141 1.00 0.00 C -ATOM 843 C PRO B 67 21.421 3.021 9.791 1.00 0.00 C -ATOM 844 O PRO B 67 21.087 3.911 9.027 1.00 0.00 O -ATOM 845 CB PRO B 67 20.393 0.851 9.014 1.00 0.00 C -ATOM 846 CG PRO B 67 19.193 1.226 8.200 1.00 0.00 C -ATOM 847 CD PRO B 67 18.205 1.850 9.165 1.00 0.00 C -ATOM 848 N ASN B 68 22.620 2.961 10.353 1.00 0.00 N -ATOM 849 CA ASN B 68 23.641 3.958 10.090 1.00 0.00 C -ATOM 850 C ASN B 68 24.882 3.369 9.432 1.00 0.00 C -ATOM 851 O ASN B 68 25.597 4.059 8.700 1.00 0.00 O -ATOM 852 CB ASN B 68 24.028 4.688 11.380 1.00 0.00 C -ATOM 853 CG ASN B 68 22.972 5.676 11.827 1.00 0.00 C -ATOM 854 ND2 ASN B 68 21.794 5.177 12.185 1.00 0.00 N -ATOM 855 OD1 ASN B 68 23.209 6.882 11.842 1.00 0.00 O -ATOM 856 N TRP B 69 25.152 2.105 9.711 1.00 0.00 N -ATOM 857 CA TRP B 69 26.278 1.420 9.096 1.00 0.00 C -ATOM 858 C TRP B 69 25.937 -0.058 8.846 1.00 0.00 C -ATOM 859 O TRP B 69 25.331 -0.701 9.678 1.00 0.00 O -ATOM 860 CB TRP B 69 27.552 1.567 9.954 1.00 0.00 C -ATOM 861 CG TRP B 69 28.723 0.791 9.406 1.00 0.00 C -ATOM 862 CD1 TRP B 69 29.652 1.232 8.503 1.00 0.00 C -ATOM 863 CD2 TRP B 69 29.082 -0.565 9.718 1.00 0.00 C -ATOM 864 CE2 TRP B 69 30.242 -0.874 8.968 1.00 0.00 C -ATOM 865 CE3 TRP B 69 28.542 -1.545 10.566 1.00 0.00 C -ATOM 866 NE1 TRP B 69 30.564 0.237 8.231 1.00 0.00 N -ATOM 867 CZ2 TRP B 69 30.866 -2.124 9.032 1.00 0.00 C -ATOM 868 CZ3 TRP B 69 29.163 -2.788 10.635 1.00 0.00 C -ATOM 869 CH2 TRP B 69 30.316 -3.066 9.872 1.00 0.00 C -ATOM 870 N ALA B 70 26.324 -0.593 7.699 1.00 0.00 N -ATOM 871 CA ALA B 70 26.067 -1.998 7.416 1.00 0.00 C -ATOM 872 C ALA B 70 27.124 -2.507 6.474 1.00 0.00 C -ATOM 873 O ALA B 70 27.625 -1.750 5.649 1.00 0.00 O -ATOM 874 CB ALA B 70 24.674 -2.191 6.806 1.00 0.00 C -ATOM 875 N SER B 71 27.465 -3.785 6.613 1.00 0.00 N -ATOM 876 CA SER B 71 28.344 -4.470 5.680 1.00 0.00 C -ATOM 877 C SER B 71 27.889 -5.895 5.423 1.00 0.00 C -ATOM 878 O SER B 71 27.892 -6.727 6.327 1.00 0.00 O -ATOM 879 CB SER B 71 29.778 -4.469 6.200 1.00 0.00 C -ATOM 880 OG SER B 71 30.526 -5.459 5.529 1.00 0.00 O -ATOM 881 N VAL B 72 27.520 -6.180 4.182 1.00 0.00 N -ATOM 882 CA VAL B 72 27.094 -7.537 3.794 1.00 0.00 C -ATOM 883 C VAL B 72 28.184 -8.612 3.988 1.00 0.00 C -ATOM 884 O VAL B 72 27.908 -9.667 4.552 1.00 0.00 O -ATOM 885 CB VAL B 72 26.506 -7.585 2.354 1.00 0.00 C -ATOM 886 CG1 VAL B 72 26.036 -8.999 2.013 1.00 0.00 C -ATOM 887 CG2 VAL B 72 25.323 -6.636 2.250 1.00 0.00 C -ATOM 888 N LYS B 73 29.412 -8.337 3.551 1.00 0.00 N -ATOM 889 CA LYS B 73 30.508 -9.298 3.677 1.00 0.00 C -ATOM 890 C LYS B 73 30.737 -9.672 5.146 1.00 0.00 C -ATOM 891 O LYS B 73 30.887 -10.852 5.488 1.00 0.00 O -ATOM 892 CB LYS B 73 31.776 -8.723 3.044 1.00 0.00 C -ATOM 893 CG LYS B 73 32.919 -9.710 2.851 1.00 0.00 C -ATOM 894 CD LYS B 73 34.208 -8.972 2.493 1.00 0.00 C -ATOM 895 CE LYS B 73 35.436 -9.837 2.763 1.00 0.00 C -ATOM 896 NZ LYS B 73 35.701 -10.737 1.610 1.00 0.00 N1+ -ATOM 897 N LYS B 74 30.733 -8.656 6.006 1.00 0.00 N -ATOM 898 CA LYS B 74 30.868 -8.809 7.445 1.00 0.00 C -ATOM 899 C LYS B 74 29.629 -9.450 8.039 1.00 0.00 C -ATOM 900 O LYS B 74 29.710 -10.084 9.103 1.00 0.00 O -ATOM 901 CB LYS B 74 31.011 -7.424 8.081 1.00 0.00 C -ATOM 902 CG LYS B 74 32.398 -7.010 8.571 1.00 0.00 C -ATOM 903 CD LYS B 74 33.514 -7.387 7.630 1.00 0.00 C -ATOM 904 CE LYS B 74 34.824 -6.769 8.110 1.00 0.00 C -ATOM 905 NZ LYS B 74 34.942 -5.335 7.639 1.00 0.00 N1+ -ATOM 906 N ASP B 75 28.479 -9.238 7.385 1.00 0.00 N -ATOM 907 CA ASP B 75 27.171 -9.636 7.913 1.00 0.00 C -ATOM 908 C ASP B 75 26.912 -8.959 9.241 1.00 0.00 C -ATOM 909 O ASP B 75 26.552 -9.616 10.222 1.00 0.00 O -ATOM 910 CB ASP B 75 27.045 -11.159 8.071 1.00 0.00 C -ATOM 911 CG ASP B 75 25.595 -11.615 8.218 1.00 0.00 C -ATOM 912 OD1 ASP B 75 24.665 -10.821 7.902 1.00 0.00 O -ATOM 913 OD2 ASP B 75 25.379 -12.775 8.654 1.00 0.00 O1- -ATOM 914 N LEU B 76 27.112 -7.645 9.263 1.00 0.00 N -ATOM 915 CA LEU B 76 26.908 -6.824 10.450 1.00 0.00 C -ATOM 916 C LEU B 76 26.164 -5.532 10.089 1.00 0.00 C -ATOM 917 O LEU B 76 26.273 -5.034 8.963 1.00 0.00 O -ATOM 918 CB LEU B 76 28.247 -6.498 11.121 1.00 0.00 C -ATOM 919 CG LEU B 76 29.133 -7.659 11.620 1.00 0.00 C -ATOM 920 CD1 LEU B 76 30.523 -7.171 12.035 1.00 0.00 C -ATOM 921 CD2 LEU B 76 28.465 -8.365 12.779 1.00 0.00 C -ATOM 922 N ILE B 77 25.390 -5.015 11.044 1.00 0.00 N -ATOM 923 CA ILE B 77 24.691 -3.742 10.869 1.00 0.00 C -ATOM 924 C ILE B 77 24.585 -2.999 12.216 1.00 0.00 C -ATOM 925 O ILE B 77 24.549 -3.625 13.282 1.00 0.00 O -ATOM 926 CB ILE B 77 23.298 -3.974 10.212 1.00 0.00 C -ATOM 927 CG1 ILE B 77 22.609 -2.644 9.861 1.00 0.00 C -ATOM 928 CG2 ILE B 77 22.440 -4.902 11.068 1.00 0.00 C -ATOM 929 CD1 ILE B 77 21.362 -2.809 8.997 1.00 0.00 C -ATOM 930 N SER B 78 24.580 -1.669 12.179 1.00 0.00 N -ATOM 931 CA SER B 78 24.422 -0.897 13.410 1.00 0.00 C -ATOM 932 C SER B 78 23.385 0.200 13.256 1.00 0.00 C -ATOM 933 O SER B 78 23.327 0.886 12.231 1.00 0.00 O -ATOM 934 CB SER B 78 25.771 -0.361 13.909 1.00 0.00 C -ATOM 935 OG SER B 78 26.304 0.618 13.036 1.00 0.00 O -ATOM 936 N TYR B 79 22.556 0.351 14.278 1.00 0.00 N -ATOM 937 CA TYR B 79 21.480 1.341 14.253 1.00 0.00 C -ATOM 938 C TYR B 79 21.782 2.469 15.226 1.00 0.00 C -ATOM 939 O TYR B 79 22.123 2.215 16.381 1.00 0.00 O -ATOM 940 CB TYR B 79 20.150 0.692 14.627 1.00 0.00 C -ATOM 941 CG TYR B 79 19.564 -0.230 13.590 1.00 0.00 C -ATOM 942 CD1 TYR B 79 20.089 -1.511 13.370 1.00 0.00 C -ATOM 943 CD2 TYR B 79 18.460 0.159 12.853 1.00 0.00 C -ATOM 944 CE1 TYR B 79 19.535 -2.364 12.414 1.00 0.00 C -ATOM 945 CE2 TYR B 79 17.905 -0.667 11.899 1.00 0.00 C -ATOM 946 CZ TYR B 79 18.432 -1.924 11.685 1.00 0.00 C -ATOM 947 OH TYR B 79 17.845 -2.732 10.741 1.00 0.00 O -ATOM 948 N GLY B 80 21.684 3.711 14.749 1.00 0.00 N -ATOM 949 CA GLY B 80 21.827 4.901 15.606 1.00 0.00 C -ATOM 950 C GLY B 80 23.207 5.537 15.641 1.00 0.00 C -ATOM 951 O GLY B 80 23.397 6.613 16.214 1.00 0.00 O -ATOM 952 N GLY B 81 24.175 4.869 15.033 1.00 0.00 N -ATOM 953 CA GLY B 81 25.548 5.353 14.992 1.00 0.00 C -ATOM 954 C GLY B 81 26.407 4.307 14.322 1.00 0.00 C -ATOM 955 O GLY B 81 25.896 3.278 13.854 1.00 0.00 O -ATOM 956 N GLY B 82 27.707 4.571 14.266 1.00 0.00 N -ATOM 957 CA GLY B 82 28.658 3.611 13.735 1.00 0.00 C -ATOM 958 C GLY B 82 28.946 2.535 14.772 1.00 0.00 C -ATOM 959 O GLY B 82 28.526 2.641 15.923 1.00 0.00 O -ATOM 960 N TRP B 83 29.673 1.508 14.355 1.00 0.00 N -ATOM 961 CA TRP B 83 30.007 0.365 15.194 1.00 0.00 C -ATOM 962 C TRP B 83 30.802 0.770 16.436 1.00 0.00 C -ATOM 963 O TRP B 83 31.790 1.495 16.329 1.00 0.00 O -ATOM 964 CB TRP B 83 30.815 -0.628 14.363 1.00 0.00 C -ATOM 965 CG TRP B 83 30.827 -2.004 14.900 1.00 0.00 C -ATOM 966 CD1 TRP B 83 31.841 -2.606 15.586 1.00 0.00 C -ATOM 967 CD2 TRP B 83 29.781 -2.974 14.789 1.00 0.00 C -ATOM 968 CE2 TRP B 83 30.230 -4.145 15.436 1.00 0.00 C -ATOM 969 CE3 TRP B 83 28.507 -2.966 14.210 1.00 0.00 C -ATOM 970 NE1 TRP B 83 31.492 -3.895 15.907 1.00 0.00 N -ATOM 971 CZ2 TRP B 83 29.446 -5.301 15.525 1.00 0.00 C -ATOM 972 CZ3 TRP B 83 27.730 -4.112 14.298 1.00 0.00 C -ATOM 973 CH2 TRP B 83 28.206 -5.266 14.952 1.00 0.00 C -ATOM 974 N ARG B 84 30.367 0.294 17.603 1.00 0.00 N -ATOM 975 CA ARG B 84 30.975 0.665 18.894 1.00 0.00 C -ATOM 976 C ARG B 84 31.600 -0.500 19.663 1.00 0.00 C -ATOM 977 O ARG B 84 32.173 -0.298 20.734 1.00 0.00 O -ATOM 978 CB ARG B 84 29.956 1.373 19.796 1.00 0.00 C -ATOM 979 CG ARG B 84 29.341 2.632 19.193 1.00 0.00 C -ATOM 980 CD ARG B 84 30.228 3.868 19.313 1.00 0.00 C -ATOM 981 NE ARG B 84 29.931 4.777 18.206 1.00 0.00 N -ATOM 982 CZ ARG B 84 29.242 5.916 18.297 1.00 0.00 C -ATOM 983 NH1 ARG B 84 28.772 6.350 19.468 1.00 0.00 N1+ -ATOM 984 NH2 ARG B 84 29.029 6.629 17.195 1.00 0.00 N -ATOM 985 N LEU B 85 31.478 -1.711 19.130 1.00 0.00 N -ATOM 986 CA LEU B 85 32.063 -2.902 19.749 1.00 0.00 C -ATOM 987 C LEU B 85 33.481 -3.121 19.216 1.00 0.00 C -ATOM 988 O LEU B 85 33.670 -3.720 18.158 1.00 0.00 O -ATOM 989 CB LEU B 85 31.189 -4.130 19.474 1.00 0.00 C -ATOM 990 CG LEU B 85 29.678 -4.032 19.727 1.00 0.00 C -ATOM 991 CD1 LEU B 85 28.949 -5.254 19.184 1.00 0.00 C -ATOM 992 CD2 LEU B 85 29.347 -3.839 21.198 1.00 0.00 C -ATOM 993 N SER B 86 34.473 -2.638 19.963 1.00 0.00 N -ATOM 994 CA SER B 86 35.867 -2.595 19.506 1.00 0.00 C -ATOM 995 C SER B 86 36.764 -3.756 19.964 1.00 0.00 C -ATOM 996 O SER B 86 37.886 -3.898 19.464 1.00 0.00 O -ATOM 997 CB SER B 86 36.505 -1.290 19.972 1.00 0.00 C -ATOM 998 OG SER B 86 36.587 -1.269 21.388 1.00 0.00 O -ATOM 999 N ALA B 87 36.295 -4.557 20.922 1.00 0.00 N -ATOM 1000 CA ALA B 87 37.096 -5.655 21.461 1.00 0.00 C -ATOM 1001 C ALA B 87 37.352 -6.734 20.412 1.00 0.00 C -ATOM 1002 O ALA B 87 36.479 -7.050 19.603 1.00 0.00 O -ATOM 1003 CB ALA B 87 36.439 -6.249 22.689 1.00 0.00 C -ATOM 1004 N GLN B 88 38.563 -7.280 20.437 1.00 0.00 N -ATOM 1005 CA GLN B 88 39.025 -8.251 19.454 1.00 0.00 C -ATOM 1006 C GLN B 88 39.303 -9.559 20.183 1.00 0.00 C -ATOM 1007 O GLN B 88 39.922 -9.546 21.243 1.00 0.00 O -ATOM 1008 CB GLN B 88 40.328 -7.743 18.830 1.00 0.00 C -ATOM 1009 CG GLN B 88 40.378 -7.777 17.316 1.00 0.00 C -ATOM 1010 CD GLN B 88 39.191 -7.055 16.666 1.00 0.00 C -ATOM 1011 NE2 GLN B 88 38.683 -7.631 15.582 1.00 0.00 N -ATOM 1012 OE1 GLN B 88 38.730 -6.003 17.145 1.00 0.00 O -ATOM 1013 N TRP B 89 38.856 -10.682 19.623 1.00 0.00 N -ATOM 1014 CA TRP B 89 39.168 -11.985 20.197 1.00 0.00 C -ATOM 1015 C TRP B 89 40.640 -12.351 20.023 1.00 0.00 C -ATOM 1016 O TRP B 89 41.193 -12.173 18.941 1.00 0.00 O -ATOM 1017 CB TRP B 89 38.309 -13.066 19.567 1.00 0.00 C -ATOM 1018 CG TRP B 89 38.689 -14.436 20.030 1.00 0.00 C -ATOM 1019 CD1 TRP B 89 38.490 -14.961 21.267 1.00 0.00 C -ATOM 1020 CD2 TRP B 89 39.342 -15.451 19.263 1.00 0.00 C -ATOM 1021 CE2 TRP B 89 39.500 -16.569 20.105 1.00 0.00 C -ATOM 1022 CE3 TRP B 89 39.813 -15.522 17.945 1.00 0.00 C -ATOM 1023 NE1 TRP B 89 38.976 -16.240 21.326 1.00 0.00 N -ATOM 1024 CZ2 TRP B 89 40.112 -17.746 19.677 1.00 0.00 C -ATOM 1025 CZ3 TRP B 89 40.421 -16.693 17.519 1.00 0.00 C -ATOM 1026 CH2 TRP B 89 40.561 -17.791 18.382 1.00 0.00 C -ATOM 1027 N GLN B 90 41.264 -12.860 21.087 1.00 0.00 N -ATOM 1028 CA GLN B 90 42.654 -13.330 21.009 1.00 0.00 C -ATOM 1029 C GLN B 90 42.701 -14.836 20.800 1.00 0.00 C -ATOM 1030 O GLN B 90 41.894 -15.578 21.370 1.00 0.00 O -ATOM 1031 CB GLN B 90 43.463 -12.973 22.260 1.00 0.00 C -ATOM 1032 CG GLN B 90 43.183 -11.613 22.860 1.00 0.00 C -ATOM 1033 CD GLN B 90 43.510 -10.470 21.918 1.00 0.00 C -ATOM 1034 NE2 GLN B 90 42.605 -9.501 21.842 1.00 0.00 N -ATOM 1035 OE1 GLN B 90 44.561 -10.452 21.264 1.00 0.00 O -ATOM 1036 N LYS B 91 43.650 -15.275 19.978 1.00 0.00 N -ATOM 1037 CA LYS B 91 43.865 -16.688 19.706 1.00 0.00 C -ATOM 1038 C LYS B 91 44.156 -17.379 21.040 1.00 0.00 C -ATOM 1039 O LYS B 91 44.919 -16.868 21.855 1.00 0.00 O -ATOM 1040 CB LYS B 91 45.016 -16.849 18.696 1.00 0.00 C -ATOM 1041 CG LYS B 91 45.203 -18.252 18.084 1.00 0.00 C -ATOM 1042 CD LYS B 91 45.570 -18.143 16.598 1.00 0.00 C -ATOM 1043 CE LYS B 91 46.355 -19.357 16.090 1.00 0.00 C -ATOM 1044 NZ LYS B 91 47.819 -19.252 16.382 1.00 0.00 N1+ -ATOM 1045 N GLY B 92 43.488 -18.502 21.283 1.00 0.00 N -ATOM 1046 CA GLY B 92 43.658 -19.254 22.522 1.00 0.00 C -ATOM 1047 C GLY B 92 42.929 -18.798 23.781 1.00 0.00 C -ATOM 1048 O GLY B 92 43.089 -19.426 24.826 1.00 0.00 O -ATOM 1049 N GLU B 93 42.150 -17.718 23.720 1.00 0.00 N -ATOM 1050 CA GLU B 93 41.365 -17.311 24.899 1.00 0.00 C -ATOM 1051 C GLU B 93 39.960 -17.833 24.735 1.00 0.00 C -ATOM 1052 O GLU B 93 39.415 -17.819 23.632 1.00 0.00 O -ATOM 1053 CB GLU B 93 41.282 -15.791 25.100 1.00 0.00 C -ATOM 1054 CG GLU B 93 42.332 -14.943 24.416 1.00 0.00 C -ATOM 1055 CD GLU B 93 43.602 -14.790 25.211 1.00 0.00 C -ATOM 1056 OE1 GLU B 93 44.416 -15.745 25.194 1.00 0.00 O -ATOM 1057 OE2 GLU B 93 43.793 -13.713 25.834 1.00 0.00 O1- -ATOM 1058 N GLU B 94 39.363 -18.272 25.832 1.00 0.00 N -ATOM 1059 CA GLU B 94 38.026 -18.825 25.765 1.00 0.00 C -ATOM 1060 C GLU B 94 37.021 -17.694 25.850 1.00 0.00 C -ATOM 1061 O GLU B 94 37.311 -16.656 26.435 1.00 0.00 O -ATOM 1062 CB GLU B 94 37.802 -19.866 26.867 1.00 0.00 C -ATOM 1063 CG GLU B 94 37.794 -19.318 28.281 1.00 0.00 C -ATOM 1064 CD GLU B 94 39.152 -19.338 28.965 1.00 0.00 C -ATOM 1065 OE1 GLU B 94 40.201 -19.305 28.284 1.00 0.00 O -ATOM 1066 OE2 GLU B 94 39.165 -19.391 30.211 1.00 0.00 O1- -ATOM 1067 N VAL B 95 35.843 -17.907 25.273 1.00 0.00 N -ATOM 1068 CA VAL B 95 34.812 -16.884 25.183 1.00 0.00 C -ATOM 1069 C VAL B 95 33.505 -17.423 25.726 1.00 0.00 C -ATOM 1070 O VAL B 95 33.383 -18.614 25.980 1.00 0.00 O -ATOM 1071 CB VAL B 95 34.562 -16.465 23.707 1.00 0.00 C -ATOM 1072 CG1 VAL B 95 35.813 -15.843 23.099 1.00 0.00 C -ATOM 1073 CG2 VAL B 95 34.093 -17.660 22.870 1.00 0.00 C -ATOM 1074 N GLN B 96 32.522 -16.557 25.900 1.00 0.00 N -ATOM 1075 CA GLN B 96 31.184 -17.019 26.184 1.00 0.00 C -ATOM 1076 C GLN B 96 30.249 -16.482 25.119 1.00 0.00 C -ATOM 1077 O GLN B 96 30.429 -15.367 24.613 1.00 0.00 O -ATOM 1078 CB GLN B 96 30.732 -16.595 27.580 1.00 0.00 C -ATOM 1079 CG GLN B 96 31.443 -17.346 28.726 1.00 0.00 C -ATOM 1080 CD GLN B 96 30.854 -17.071 30.119 1.00 0.00 C -ATOM 1081 NE2 GLN B 96 31.307 -17.836 31.112 1.00 0.00 N -ATOM 1082 OE1 GLN B 96 30.019 -16.189 30.300 1.00 0.00 O -ATOM 1083 N VAL B 97 29.268 -17.299 24.762 1.00 0.00 N -ATOM 1084 CA VAL B 97 28.164 -16.870 23.928 1.00 0.00 C -ATOM 1085 C VAL B 97 26.958 -16.677 24.831 1.00 0.00 C -ATOM 1086 O VAL B 97 26.585 -17.590 25.571 1.00 0.00 O -ATOM 1087 CB VAL B 97 27.822 -17.914 22.850 1.00 0.00 C -ATOM 1088 CG1 VAL B 97 26.739 -17.376 21.897 1.00 0.00 C -ATOM 1089 CG2 VAL B 97 29.067 -18.288 22.072 1.00 0.00 C -ATOM 1090 N ILE B 98 26.363 -15.489 24.790 1.00 0.00 N -ATOM 1091 CA ILE B 98 25.124 -15.242 25.504 1.00 0.00 C -ATOM 1092 C ILE B 98 24.005 -15.596 24.539 1.00 0.00 C -ATOM 1093 O ILE B 98 23.536 -14.756 23.760 1.00 0.00 O -ATOM 1094 CB ILE B 98 24.999 -13.776 26.026 1.00 0.00 C -ATOM 1095 CG1 ILE B 98 26.230 -13.379 26.845 1.00 0.00 C -ATOM 1096 CG2 ILE B 98 23.718 -13.608 26.863 1.00 0.00 C -ATOM 1097 CD1 ILE B 98 26.269 -11.911 27.276 1.00 0.00 C -ATOM 1098 N ALA B 99 23.584 -16.852 24.585 1.00 0.00 N -ATOM 1099 CA ALA B 99 22.663 -17.358 23.593 1.00 0.00 C -ATOM 1100 C ALA B 99 21.240 -17.038 23.989 1.00 0.00 C -ATOM 1101 O ALA B 99 20.765 -17.454 25.048 1.00 0.00 O -ATOM 1102 CB ALA B 99 22.843 -18.854 23.419 1.00 0.00 C -ATOM 1103 N VAL B 100 20.557 -16.301 23.130 1.00 0.00 N -ATOM 1104 CA VAL B 100 19.165 -15.963 23.383 1.00 0.00 C -ATOM 1105 C VAL B 100 18.333 -16.636 22.313 1.00 0.00 C -ATOM 1106 O VAL B 100 18.109 -16.071 21.238 1.00 0.00 O -ATOM 1107 CB VAL B 100 18.941 -14.422 23.397 1.00 0.00 C -ATOM 1108 CG1 VAL B 100 17.572 -14.080 23.972 1.00 0.00 C -ATOM 1109 CG2 VAL B 100 20.044 -13.720 24.204 1.00 0.00 C -ATOM 1110 N GLU B 101 17.903 -17.860 22.597 1.00 0.00 N -ATOM 1111 CA GLU B 101 17.113 -18.621 21.640 1.00 0.00 C -ATOM 1112 C GLU B 101 15.631 -18.253 21.788 1.00 0.00 C -ATOM 1113 O GLU B 101 15.222 -17.824 22.858 1.00 0.00 O -ATOM 1114 CB GLU B 101 17.306 -20.121 21.858 1.00 0.00 C -ATOM 1115 CG GLU B 101 18.735 -20.610 21.837 1.00 0.00 C -ATOM 1116 CD GLU B 101 18.831 -22.136 21.681 1.00 0.00 C -ATOM 1117 OE1 GLU B 101 18.757 -22.646 20.535 1.00 0.00 O -ATOM 1118 OE2 GLU B 101 19.004 -22.826 22.716 1.00 0.00 O1- -ATOM 1119 N PRO B 102 14.834 -18.385 20.708 1.00 0.00 N -ATOM 1120 CA PRO B 102 13.393 -18.176 20.802 1.00 0.00 C -ATOM 1121 C PRO B 102 12.709 -19.021 21.882 1.00 0.00 C -ATOM 1122 O PRO B 102 12.881 -20.256 21.933 1.00 0.00 O -ATOM 1123 CB PRO B 102 12.901 -18.568 19.402 1.00 0.00 C -ATOM 1124 CG PRO B 102 14.011 -18.147 18.529 1.00 0.00 C -ATOM 1125 CD PRO B 102 15.261 -18.510 19.299 1.00 0.00 C -ATOM 1126 N GLY B 103 11.950 -18.346 22.747 1.00 0.00 N -ATOM 1127 CA GLY B 103 11.211 -19.014 23.806 1.00 0.00 C -ATOM 1128 C GLY B 103 12.057 -19.580 24.933 1.00 0.00 C -ATOM 1129 O GLY B 103 11.545 -20.298 25.781 1.00 0.00 O -ATOM 1130 N LYS B 104 13.348 -19.257 24.955 1.00 0.00 N -ATOM 1131 CA LYS B 104 14.248 -19.756 26.006 1.00 0.00 C -ATOM 1132 C LYS B 104 14.878 -18.613 26.803 1.00 0.00 C -ATOM 1133 O LYS B 104 15.172 -17.535 26.263 1.00 0.00 O -ATOM 1134 CB LYS B 104 15.377 -20.624 25.418 1.00 0.00 C -ATOM 1135 CG LYS B 104 14.946 -21.881 24.637 1.00 0.00 C -ATOM 1136 CD LYS B 104 14.728 -23.074 25.557 1.00 0.00 C -ATOM 1137 CE LYS B 104 15.152 -24.383 24.888 1.00 0.00 C -ATOM 1138 NZ LYS B 104 16.647 -24.484 24.703 1.00 0.00 N1+ -ATOM 1139 N ASN B 105 15.099 -18.862 28.088 1.00 0.00 N -ATOM 1140 CA ASN B 105 15.882 -17.951 28.900 1.00 0.00 C -ATOM 1141 C ASN B 105 17.285 -17.820 28.290 1.00 0.00 C -ATOM 1142 O ASN B 105 17.787 -18.777 27.706 1.00 0.00 O -ATOM 1143 CB ASN B 105 15.940 -18.444 30.354 1.00 0.00 C -ATOM 1144 CG ASN B 105 14.594 -18.315 31.071 1.00 0.00 C -ATOM 1145 ND2 ASN B 105 14.208 -19.360 31.796 1.00 0.00 N -ATOM 1146 OD1 ASN B 105 13.919 -17.282 30.980 1.00 0.00 O -ATOM 1147 N PRO B 106 17.896 -16.628 28.383 1.00 0.00 N -ATOM 1148 CA PRO B 106 19.273 -16.464 27.933 1.00 0.00 C -ATOM 1149 C PRO B 106 20.178 -17.378 28.743 1.00 0.00 C -ATOM 1150 O PRO B 106 19.898 -17.622 29.913 1.00 0.00 O -ATOM 1151 CB PRO B 106 19.587 -15.002 28.272 1.00 0.00 C -ATOM 1152 CG PRO B 106 18.277 -14.344 28.441 1.00 0.00 C -ATOM 1153 CD PRO B 106 17.357 -15.392 28.978 1.00 0.00 C -ATOM 1154 N LYS B 107 21.234 -17.899 28.124 1.00 0.00 N -ATOM 1155 CA LYS B 107 22.177 -18.760 28.820 1.00 0.00 C -ATOM 1156 C LYS B 107 23.567 -18.613 28.233 1.00 0.00 C -ATOM 1157 O LYS B 107 23.734 -18.692 27.022 1.00 0.00 O -ATOM 1158 CB LYS B 107 21.714 -20.216 28.718 1.00 0.00 C -ATOM 1159 CG LYS B 107 22.351 -21.139 29.734 1.00 0.00 C -ATOM 1160 CD LYS B 107 21.872 -22.564 29.543 1.00 0.00 C -ATOM 1161 CE LYS B 107 22.695 -23.532 30.379 1.00 0.00 C -ATOM 1162 NZ LYS B 107 22.654 -24.900 29.794 1.00 0.00 N1+ -ATOM 1163 N ASN B 108 24.565 -18.397 29.083 1.00 0.00 N -ATOM 1164 CA ASN B 108 25.959 -18.283 28.640 1.00 0.00 C -ATOM 1165 C ASN B 108 26.580 -19.651 28.417 1.00 0.00 C -ATOM 1166 O ASN B 108 26.425 -20.555 29.232 1.00 0.00 O -ATOM 1167 CB ASN B 108 26.814 -17.529 29.669 1.00 0.00 C -ATOM 1168 CG ASN B 108 26.484 -16.052 29.756 1.00 0.00 C -ATOM 1169 ND2 ASN B 108 27.510 -15.231 29.885 1.00 0.00 N -ATOM 1170 OD1 ASN B 108 25.320 -15.657 29.742 1.00 0.00 O -ATOM 1171 N PHE B 109 27.300 -19.801 27.325 1.00 0.00 N -ATOM 1172 CA PHE B 109 27.957 -21.054 27.043 1.00 0.00 C -ATOM 1173 C PHE B 109 29.419 -20.775 26.819 1.00 0.00 C -ATOM 1174 O PHE B 109 29.783 -19.982 25.956 1.00 0.00 O -ATOM 1175 CB PHE B 109 27.336 -21.722 25.822 1.00 0.00 C -ATOM 1176 CG PHE B 109 25.945 -22.243 26.060 1.00 0.00 C -ATOM 1177 CD1 PHE B 109 25.742 -23.504 26.624 1.00 0.00 C -ATOM 1178 CD2 PHE B 109 24.840 -21.478 25.729 1.00 0.00 C -ATOM 1179 CE1 PHE B 109 24.440 -23.994 26.839 1.00 0.00 C -ATOM 1180 CE2 PHE B 109 23.539 -21.951 25.946 1.00 0.00 C -ATOM 1181 CZ PHE B 109 23.342 -23.209 26.496 1.00 0.00 C -ATOM 1182 N GLN B 110 30.265 -21.398 27.620 1.00 0.00 N -ATOM 1183 CA GLN B 110 31.691 -21.160 27.497 1.00 0.00 C -ATOM 1184 C GLN B 110 32.245 -22.107 26.451 1.00 0.00 C -ATOM 1185 O GLN B 110 31.839 -23.270 26.384 1.00 0.00 O -ATOM 1186 CB GLN B 110 32.391 -21.363 28.839 1.00 0.00 C -ATOM 1187 CG GLN B 110 33.801 -20.841 28.861 1.00 0.00 C -ATOM 1188 CD GLN B 110 34.334 -20.679 30.264 1.00 0.00 C -ATOM 1189 NE2 GLN B 110 35.440 -21.359 30.557 1.00 0.00 N -ATOM 1190 OE1 GLN B 110 33.773 -19.941 31.075 1.00 0.00 O -ATOM 1191 N THR B 111 33.161 -21.606 25.631 1.00 0.00 N -ATOM 1192 CA THR B 111 33.787 -22.418 24.606 1.00 0.00 C -ATOM 1193 C THR B 111 35.172 -21.901 24.266 1.00 0.00 C -ATOM 1194 O THR B 111 35.469 -20.706 24.434 1.00 0.00 O -ATOM 1195 CB THR B 111 32.890 -22.523 23.329 1.00 0.00 C -ATOM 1196 CG2 THR B 111 32.951 -21.280 22.479 1.00 0.00 C -ATOM 1197 OG1 THR B 111 33.291 -23.657 22.558 1.00 0.00 O -ATOM 1198 N MET B 112 36.029 -22.808 23.820 1.00 0.00 N -ATOM 1199 CA MET B 112 37.344 -22.431 23.326 1.00 0.00 C -ATOM 1200 C MET B 112 37.212 -22.506 21.832 1.00 0.00 C -ATOM 1201 O MET B 112 37.136 -23.604 21.284 1.00 0.00 O -ATOM 1202 CB MET B 112 38.435 -23.382 23.807 1.00 0.00 C -ATOM 1203 CG MET B 112 39.847 -23.070 23.243 1.00 0.00 C -ATOM 1204 SD MET B 112 40.508 -21.448 23.752 1.00 0.00 S -ATOM 1205 CE MET B 112 40.804 -21.788 25.496 1.00 0.00 C -ATOM 1206 N PRO B 113 37.155 -21.339 21.162 1.00 0.00 N -ATOM 1207 CA PRO B 113 37.009 -21.369 19.715 1.00 0.00 C -ATOM 1208 C PRO B 113 38.218 -21.988 19.030 1.00 0.00 C -ATOM 1209 O PRO B 113 39.334 -21.943 19.569 1.00 0.00 O -ATOM 1210 CB PRO B 113 36.901 -19.885 19.335 1.00 0.00 C -ATOM 1211 CG PRO B 113 36.672 -19.142 20.626 1.00 0.00 C -ATOM 1212 CD PRO B 113 37.333 -19.970 21.675 1.00 0.00 C -ATOM 1213 N GLY B 114 37.986 -22.575 17.856 1.00 0.00 N -ATOM 1214 CA GLY B 114 39.064 -22.914 16.926 1.00 0.00 C -ATOM 1215 C GLY B 114 39.368 -21.703 16.063 1.00 0.00 C -ATOM 1216 O GLY B 114 39.004 -20.578 16.415 1.00 0.00 O -ATOM 1217 N THR B 115 40.033 -21.908 14.933 1.00 0.00 N -ATOM 1218 CA THR B 115 40.316 -20.794 14.038 1.00 0.00 C -ATOM 1219 C THR B 115 39.952 -21.091 12.592 1.00 0.00 C -ATOM 1220 O THR B 115 40.132 -22.214 12.101 1.00 0.00 O -ATOM 1221 CB THR B 115 41.789 -20.334 14.104 1.00 0.00 C -ATOM 1222 CG2 THR B 115 42.089 -19.608 15.401 1.00 0.00 C -ATOM 1223 OG1 THR B 115 42.643 -21.473 14.005 1.00 0.00 O -ATOM 1224 N PHE B 116 39.415 -20.065 11.935 1.00 0.00 N -ATOM 1225 CA PHE B 116 39.143 -20.080 10.510 1.00 0.00 C -ATOM 1226 C PHE B 116 40.303 -19.347 9.855 1.00 0.00 C -ATOM 1227 O PHE B 116 40.616 -18.212 10.225 1.00 0.00 O -ATOM 1228 CB PHE B 116 37.845 -19.318 10.190 1.00 0.00 C -ATOM 1229 CG PHE B 116 36.566 -20.106 10.406 1.00 0.00 C -ATOM 1230 CD1 PHE B 116 36.430 -21.408 9.940 1.00 0.00 C -ATOM 1231 CD2 PHE B 116 35.476 -19.509 11.021 1.00 0.00 C -ATOM 1232 CE1 PHE B 116 35.246 -22.113 10.119 1.00 0.00 C -ATOM 1233 CE2 PHE B 116 34.279 -20.205 11.198 1.00 0.00 C -ATOM 1234 CZ PHE B 116 34.164 -21.508 10.746 1.00 0.00 C -ATOM 1235 N GLN B 117 40.948 -20.000 8.898 1.00 0.00 N -ATOM 1236 CA GLN B 117 42.060 -19.399 8.174 1.00 0.00 C -ATOM 1237 C GLN B 117 41.551 -18.877 6.833 1.00 0.00 C -ATOM 1238 O GLN B 117 40.974 -19.628 6.040 1.00 0.00 O -ATOM 1239 CB GLN B 117 43.194 -20.414 7.954 1.00 0.00 C -ATOM 1240 CG GLN B 117 43.693 -21.131 9.225 1.00 0.00 C -ATOM 1241 CD GLN B 117 44.736 -22.221 8.935 1.00 0.00 C -ATOM 1242 NE2 GLN B 117 44.719 -23.292 9.737 1.00 0.00 N -ATOM 1243 OE1 GLN B 117 45.545 -22.098 8.002 1.00 0.00 O -ATOM 1244 N THR B 118 41.746 -17.581 6.600 1.00 0.00 N -ATOM 1245 CA THR B 118 41.463 -16.976 5.297 1.00 0.00 C -ATOM 1246 C THR B 118 42.775 -16.562 4.641 1.00 0.00 C -ATOM 1247 O THR B 118 43.857 -16.808 5.184 1.00 0.00 O -ATOM 1248 CB THR B 118 40.513 -15.743 5.396 1.00 0.00 C -ATOM 1249 CG2 THR B 118 39.289 -16.044 6.263 1.00 0.00 C -ATOM 1250 OG1 THR B 118 41.212 -14.628 5.958 1.00 0.00 O -ATOM 1251 N THR B 119 42.671 -15.953 3.462 1.00 0.00 N -ATOM 1252 CA THR B 119 43.809 -15.307 2.809 1.00 0.00 C -ATOM 1253 C THR B 119 44.194 -14.041 3.587 1.00 0.00 C -ATOM 1254 O THR B 119 45.377 -13.767 3.781 1.00 0.00 O -ATOM 1255 CB THR B 119 43.499 -14.973 1.333 1.00 0.00 C -ATOM 1256 CG2 THR B 119 43.491 -16.257 0.487 1.00 0.00 C -ATOM 1257 OG1 THR B 119 42.214 -14.339 1.240 1.00 0.00 O -ATOM 1258 N THR B 120 43.180 -13.296 4.040 1.00 0.00 N -ATOM 1259 CA THR B 120 43.349 -12.139 4.934 1.00 0.00 C -ATOM 1260 C THR B 120 44.091 -12.528 6.225 1.00 0.00 C -ATOM 1261 O THR B 120 45.273 -12.234 6.372 1.00 0.00 O -ATOM 1262 CB THR B 120 41.974 -11.501 5.321 1.00 0.00 C -ATOM 1263 CG2 THR B 120 42.162 -10.114 5.943 1.00 0.00 C -ATOM 1264 OG1 THR B 120 41.126 -11.407 4.169 1.00 0.00 O -ATOM 1265 N GLY B 121 43.393 -13.185 7.152 1.00 0.00 N -ATOM 1266 CA GLY B 121 43.941 -13.499 8.480 1.00 0.00 C -ATOM 1267 C GLY B 121 43.142 -14.571 9.201 1.00 0.00 C -ATOM 1268 O GLY B 121 42.702 -15.548 8.589 1.00 0.00 O -ATOM 1269 N GLU B 122 42.945 -14.398 10.503 1.00 0.00 N -ATOM 1270 CA GLU B 122 42.264 -15.427 11.290 1.00 0.00 C -ATOM 1271 C GLU B 122 41.011 -14.921 11.989 1.00 0.00 C -ATOM 1272 O GLU B 122 40.993 -13.817 12.519 1.00 0.00 O -ATOM 1273 CB GLU B 122 43.218 -16.088 12.294 1.00 0.00 C -ATOM 1274 CG GLU B 122 44.535 -16.548 11.678 1.00 0.00 C -ATOM 1275 CD GLU B 122 44.941 -17.951 12.097 1.00 0.00 C -ATOM 1276 OE1 GLU B 122 45.130 -18.193 13.314 1.00 0.00 O -ATOM 1277 OE2 GLU B 122 45.089 -18.812 11.192 1.00 0.00 O1- -ATOM 1278 N ILE B 123 39.970 -15.749 11.966 1.00 0.00 N -ATOM 1279 CA ILE B 123 38.692 -15.484 12.619 1.00 0.00 C -ATOM 1280 C ILE B 123 38.423 -16.671 13.559 1.00 0.00 C -ATOM 1281 O ILE B 123 38.618 -17.822 13.162 1.00 0.00 O -ATOM 1282 CB ILE B 123 37.536 -15.387 11.564 1.00 0.00 C -ATOM 1283 CG1 ILE B 123 37.778 -14.236 10.574 1.00 0.00 C -ATOM 1284 CG2 ILE B 123 36.190 -15.237 12.219 1.00 0.00 C -ATOM 1285 CD1 ILE B 123 36.775 -14.170 9.415 1.00 0.00 C -ATOM 1286 N GLY B 124 37.984 -16.402 14.790 1.00 0.00 N -ATOM 1287 CA GLY B 124 37.588 -17.466 15.707 1.00 0.00 C -ATOM 1288 C GLY B 124 36.451 -18.309 15.141 1.00 0.00 C -ATOM 1289 O GLY B 124 35.630 -17.811 14.370 1.00 0.00 O -ATOM 1290 N ALA B 125 36.413 -19.591 15.505 1.00 0.00 N -ATOM 1291 CA ALA B 125 35.363 -20.491 15.033 1.00 0.00 C -ATOM 1292 C ALA B 125 34.661 -21.140 16.219 1.00 0.00 C -ATOM 1293 O ALA B 125 35.294 -21.787 17.033 1.00 0.00 O -ATOM 1294 CB ALA B 125 35.942 -21.541 14.106 1.00 0.00 C -ATOM 1295 N ILE B 126 33.351 -20.949 16.311 1.00 0.00 N -ATOM 1296 CA ILE B 126 32.571 -21.429 17.438 1.00 0.00 C -ATOM 1297 C ILE B 126 31.667 -22.564 16.996 1.00 0.00 C -ATOM 1298 O ILE B 126 30.704 -22.359 16.239 1.00 0.00 O -ATOM 1299 CB ILE B 126 31.734 -20.289 18.069 1.00 0.00 C -ATOM 1300 CG1 ILE B 126 32.644 -19.326 18.831 1.00 0.00 C -ATOM 1301 CG2 ILE B 126 30.688 -20.846 19.021 1.00 0.00 C -ATOM 1302 CD1 ILE B 126 31.906 -18.251 19.566 1.00 0.00 C -ATOM 1303 N ALA B 127 31.978 -23.762 17.489 1.00 0.00 N -ATOM 1304 CA ALA B 127 31.273 -24.965 17.092 1.00 0.00 C -ATOM 1305 C ALA B 127 30.119 -25.235 18.040 1.00 0.00 C -ATOM 1306 O ALA B 127 30.127 -26.220 18.771 1.00 0.00 O -ATOM 1307 CB ALA B 127 32.227 -26.137 17.047 1.00 0.00 C -ATOM 1308 N LEU B 128 29.142 -24.332 18.029 1.00 0.00 N -ATOM 1309 CA LEU B 128 27.927 -24.442 18.820 1.00 0.00 C -ATOM 1310 C LEU B 128 26.773 -24.184 17.896 1.00 0.00 C -ATOM 1311 O LEU B 128 26.855 -23.322 17.020 1.00 0.00 O -ATOM 1312 CB LEU B 128 27.889 -23.396 19.933 1.00 0.00 C -ATOM 1313 CG LEU B 128 28.971 -23.388 21.024 1.00 0.00 C -ATOM 1314 CD1 LEU B 128 28.710 -22.276 22.049 1.00 0.00 C -ATOM 1315 CD2 LEU B 128 29.017 -24.712 21.700 1.00 0.00 C -ATOM 1316 N ASP B 129 25.680 -24.902 18.126 1.00 0.00 N -ATOM 1317 CA ASP B 129 24.575 -24.935 17.208 1.00 0.00 C -ATOM 1318 C ASP B 129 23.258 -24.533 17.891 1.00 0.00 C -ATOM 1319 O ASP B 129 22.579 -25.357 18.503 1.00 0.00 O -ATOM 1320 CB ASP B 129 24.488 -26.350 16.604 1.00 0.00 C -ATOM 1321 CG ASP B 129 23.390 -26.494 15.558 1.00 0.00 C -ATOM 1322 OD1 ASP B 129 22.705 -25.513 15.223 1.00 0.00 O -ATOM 1323 OD2 ASP B 129 23.211 -27.605 15.049 1.00 0.00 O1- -ATOM 1324 N PHE B 130 22.887 -23.265 17.754 1.00 0.00 N -ATOM 1325 CA PHE B 130 21.661 -22.767 18.358 1.00 0.00 C -ATOM 1326 C PHE B 130 20.545 -22.691 17.325 1.00 0.00 C -ATOM 1327 O PHE B 130 20.827 -22.742 16.135 1.00 0.00 O -ATOM 1328 CB PHE B 130 21.925 -21.432 19.051 1.00 0.00 C -ATOM 1329 CG PHE B 130 22.949 -21.527 20.137 1.00 0.00 C -ATOM 1330 CD1 PHE B 130 22.701 -22.292 21.281 1.00 0.00 C -ATOM 1331 CD2 PHE B 130 24.172 -20.882 20.017 1.00 0.00 C -ATOM 1332 CE1 PHE B 130 23.662 -22.399 22.300 1.00 0.00 C -ATOM 1333 CE2 PHE B 130 25.147 -20.986 21.026 1.00 0.00 C -ATOM 1334 CZ PHE B 130 24.894 -21.746 22.168 1.00 0.00 C -ATOM 1335 N LYS B 131 19.292 -22.605 17.774 1.00 0.00 N -ATOM 1336 CA LYS B 131 18.140 -22.660 16.867 1.00 0.00 C -ATOM 1337 C LYS B 131 18.097 -21.442 15.927 1.00 0.00 C -ATOM 1338 O LYS B 131 18.692 -20.407 16.215 1.00 0.00 O -ATOM 1339 CB LYS B 131 16.832 -22.707 17.663 1.00 0.00 C -ATOM 1340 CG LYS B 131 16.556 -24.002 18.442 1.00 0.00 C -ATOM 1341 CD LYS B 131 16.239 -25.190 17.531 1.00 0.00 C -ATOM 1342 CE LYS B 131 15.903 -26.438 18.351 1.00 0.00 C -ATOM 1343 NZ LYS B 131 14.473 -26.463 18.861 1.00 0.00 N1+ -ATOM 1344 N PRO B 132 17.383 -21.557 14.788 1.00 0.00 N -ATOM 1345 CA PRO B 132 17.139 -20.318 14.067 1.00 0.00 C -ATOM 1346 C PRO B 132 16.529 -19.259 14.989 1.00 0.00 C -ATOM 1347 O PRO B 132 15.771 -19.585 15.917 1.00 0.00 O -ATOM 1348 CB PRO B 132 16.146 -20.738 13.006 1.00 0.00 C -ATOM 1349 CG PRO B 132 16.493 -22.190 12.740 1.00 0.00 C -ATOM 1350 CD PRO B 132 16.923 -22.747 14.045 1.00 0.00 C -ATOM 1351 N GLY B 133 16.870 -17.999 14.746 1.00 0.00 N -ATOM 1352 CA GLY B 133 16.361 -16.896 15.551 1.00 0.00 C -ATOM 1353 C GLY B 133 17.384 -16.377 16.544 1.00 0.00 C -ATOM 1354 O GLY B 133 17.177 -15.343 17.203 1.00 0.00 O -ATOM 1355 N THR B 134 18.507 -17.069 16.655 1.00 0.00 N -ATOM 1356 CA THR B 134 19.460 -16.690 17.691 1.00 0.00 C -ATOM 1357 C THR B 134 20.718 -16.049 17.130 1.00 0.00 C -ATOM 1358 O THR B 134 21.658 -15.745 17.874 1.00 0.00 O -ATOM 1359 CB THR B 134 19.628 -17.821 18.822 1.00 0.00 C -ATOM 1360 CG2 THR B 134 19.035 -19.105 18.412 1.00 0.00 C -ATOM 1361 OG1 THR B 134 20.999 -18.053 19.152 1.00 0.00 O -ATOM 1362 N SER B 135 20.701 -15.762 15.823 1.00 0.00 N -ATOM 1363 CA SER B 135 21.780 -14.985 15.187 1.00 0.00 C -ATOM 1364 C SER B 135 21.833 -13.550 15.750 1.00 0.00 C -ATOM 1365 O SER B 135 20.805 -12.911 15.996 1.00 0.00 O -ATOM 1366 CB SER B 135 21.633 -14.966 13.662 1.00 0.00 C -ATOM 1367 OG SER B 135 21.850 -16.260 13.098 1.00 0.00 O -ATOM 1368 N GLY B 136 23.043 -13.059 15.976 1.00 0.00 N -ATOM 1369 CA GLY B 136 23.194 -11.786 16.610 1.00 0.00 C -ATOM 1370 C GLY B 136 23.532 -11.916 18.083 1.00 0.00 C -ATOM 1371 O GLY B 136 23.908 -10.925 18.708 1.00 0.00 O -ATOM 1372 N SER B 137 23.387 -13.105 18.660 1.00 0.00 N -ATOM 1373 CA SER B 137 23.808 -13.295 20.046 1.00 0.00 C -ATOM 1374 C SER B 137 25.277 -12.920 20.149 1.00 0.00 C -ATOM 1375 O SER B 137 26.051 -13.270 19.266 1.00 0.00 O -ATOM 1376 CB SER B 137 23.619 -14.744 20.501 1.00 0.00 C -ATOM 1377 OG SER B 137 22.238 -15.068 20.601 1.00 0.00 O -ATOM 1378 N PRO B 138 25.657 -12.194 21.213 1.00 0.00 N -ATOM 1379 CA PRO B 138 27.015 -11.710 21.352 1.00 0.00 C -ATOM 1380 C PRO B 138 27.961 -12.756 21.898 1.00 0.00 C -ATOM 1381 O PRO B 138 27.562 -13.668 22.655 1.00 0.00 O -ATOM 1382 CB PRO B 138 26.868 -10.596 22.386 1.00 0.00 C -ATOM 1383 CG PRO B 138 25.794 -11.074 23.254 1.00 0.00 C -ATOM 1384 CD PRO B 138 24.804 -11.706 22.310 1.00 0.00 C -ATOM 1385 N ILE B 139 29.223 -12.591 21.530 1.00 0.00 N -ATOM 1386 CA ILE B 139 30.284 -13.451 21.981 1.00 0.00 C -ATOM 1387 C ILE B 139 31.157 -12.529 22.807 1.00 0.00 C -ATOM 1388 O ILE B 139 31.603 -11.487 22.305 1.00 0.00 O -ATOM 1389 CB ILE B 139 31.050 -14.022 20.765 1.00 0.00 C -ATOM 1390 CG1 ILE B 139 30.105 -14.871 19.905 1.00 0.00 C -ATOM 1391 CG2 ILE B 139 32.284 -14.815 21.216 1.00 0.00 C -ATOM 1392 CD1 ILE B 139 30.586 -15.112 18.487 1.00 0.00 C -ATOM 1393 N ILE B 140 31.368 -12.866 24.078 1.00 0.00 N -ATOM 1394 CA ILE B 140 32.091 -11.953 24.973 1.00 0.00 C -ATOM 1395 C ILE B 140 33.389 -12.528 25.502 1.00 0.00 C -ATOM 1396 O ILE B 140 33.565 -13.736 25.531 1.00 0.00 O -ATOM 1397 CB ILE B 140 31.232 -11.490 26.164 1.00 0.00 C -ATOM 1398 CG1 ILE B 140 30.944 -12.662 27.097 1.00 0.00 C -ATOM 1399 CG2 ILE B 140 29.924 -10.837 25.681 1.00 0.00 C -ATOM 1400 CD1 ILE B 140 30.634 -12.224 28.501 1.00 0.00 C -ATOM 1401 N ASN B 141 34.298 -11.648 25.912 1.00 0.00 N -ATOM 1402 CA ASN B 141 35.535 -12.064 26.555 1.00 0.00 C -ATOM 1403 C ASN B 141 35.418 -11.961 28.072 1.00 0.00 C -ATOM 1404 O ASN B 141 34.361 -11.570 28.596 1.00 0.00 O -ATOM 1405 CB ASN B 141 36.743 -11.273 26.038 1.00 0.00 C -ATOM 1406 CG ASN B 141 36.676 -9.780 26.361 1.00 0.00 C -ATOM 1407 ND2 ASN B 141 37.499 -9.005 25.669 1.00 0.00 N -ATOM 1408 OD1 ASN B 141 35.911 -9.332 27.213 1.00 0.00 O -ATOM 1409 N ARG B 142 36.509 -12.308 28.755 1.00 0.00 N -ATOM 1410 CA ARG B 142 36.571 -12.342 30.212 1.00 0.00 C -ATOM 1411 C ARG B 142 36.207 -10.986 30.837 1.00 0.00 C -ATOM 1412 O ARG B 142 35.651 -10.937 31.941 1.00 0.00 O -ATOM 1413 CB ARG B 142 37.978 -12.764 30.647 1.00 0.00 C -ATOM 1414 CG ARG B 142 38.026 -13.673 31.838 1.00 0.00 C -ATOM 1415 CD ARG B 142 38.269 -15.137 31.474 1.00 0.00 C -ATOM 1416 NE ARG B 142 37.875 -15.970 32.612 1.00 0.00 N -ATOM 1417 CZ ARG B 142 37.833 -17.297 32.626 1.00 0.00 C -ATOM 1418 NH1 ARG B 142 38.188 -18.001 31.565 1.00 0.00 N1+ -ATOM 1419 NH2 ARG B 142 37.428 -17.921 33.717 1.00 0.00 N -ATOM 1420 N GLU B 143 36.518 -9.892 30.135 1.00 0.00 N -ATOM 1421 CA GLU B 143 36.220 -8.547 30.634 1.00 0.00 C -ATOM 1422 C GLU B 143 34.762 -8.152 30.431 1.00 0.00 C -ATOM 1423 O GLU B 143 34.375 -7.047 30.782 1.00 0.00 O -ATOM 1424 CB GLU B 143 37.126 -7.495 29.990 1.00 0.00 C -ATOM 1425 CG GLU B 143 38.591 -7.562 30.417 1.00 0.00 C -ATOM 1426 CD GLU B 143 39.406 -8.541 29.570 1.00 0.00 C -ATOM 1427 OE1 GLU B 143 39.312 -9.770 29.810 1.00 0.00 O -ATOM 1428 OE2 GLU B 143 40.130 -8.075 28.655 1.00 0.00 O1- -ATOM 1429 N GLY B 144 33.957 -9.045 29.861 1.00 0.00 N -ATOM 1430 CA GLY B 144 32.546 -8.769 29.628 1.00 0.00 C -ATOM 1431 C GLY B 144 32.329 -7.902 28.401 1.00 0.00 C -ATOM 1432 O GLY B 144 31.281 -7.263 28.258 1.00 0.00 O -ATOM 1433 N LYS B 145 33.322 -7.887 27.514 1.00 0.00 N -ATOM 1434 CA LYS B 145 33.281 -7.063 26.312 1.00 0.00 C -ATOM 1435 C LYS B 145 32.981 -7.969 25.134 1.00 0.00 C -ATOM 1436 O LYS B 145 33.491 -9.102 25.069 1.00 0.00 O -ATOM 1437 CB LYS B 145 34.629 -6.367 26.089 1.00 0.00 C -ATOM 1438 CG LYS B 145 35.130 -5.494 27.242 1.00 0.00 C -ATOM 1439 CD LYS B 145 34.917 -4.013 26.963 1.00 0.00 C -ATOM 1440 CE LYS B 145 35.891 -3.481 25.878 1.00 0.00 C -ATOM 1441 NZ LYS B 145 35.262 -2.464 24.964 1.00 0.00 N1+ -ATOM 1442 N VAL B 146 32.161 -7.469 24.209 1.00 0.00 N -ATOM 1443 CA VAL B 146 31.750 -8.223 23.023 1.00 0.00 C -ATOM 1444 C VAL B 146 32.877 -8.250 21.979 1.00 0.00 C -ATOM 1445 O VAL B 146 33.315 -7.211 21.500 1.00 0.00 O -ATOM 1446 CB VAL B 146 30.451 -7.626 22.402 1.00 0.00 C -ATOM 1447 CG1 VAL B 146 30.003 -8.413 21.170 1.00 0.00 C -ATOM 1448 CG2 VAL B 146 29.328 -7.583 23.440 1.00 0.00 C -ATOM 1449 N VAL B 147 33.341 -9.448 21.626 1.00 0.00 N -ATOM 1450 CA VAL B 147 34.382 -9.595 20.609 1.00 0.00 C -ATOM 1451 C VAL B 147 33.804 -9.912 19.223 1.00 0.00 C -ATOM 1452 O VAL B 147 34.539 -9.953 18.236 1.00 0.00 O -ATOM 1453 CB VAL B 147 35.389 -10.694 20.994 1.00 0.00 C -ATOM 1454 CG1 VAL B 147 36.256 -10.251 22.178 1.00 0.00 C -ATOM 1455 CG2 VAL B 147 34.663 -11.994 21.306 1.00 0.00 C -ATOM 1456 N GLY B 148 32.493 -10.154 19.159 1.00 0.00 N -ATOM 1457 CA GLY B 148 31.832 -10.475 17.901 1.00 0.00 C -ATOM 1458 C GLY B 148 30.427 -11.027 18.091 1.00 0.00 C -ATOM 1459 O GLY B 148 29.967 -11.193 19.205 1.00 0.00 O -ATOM 1460 N LEU B 149 29.733 -11.289 16.994 1.00 0.00 N -ATOM 1461 CA LEU B 149 28.368 -11.785 17.055 1.00 0.00 C -ATOM 1462 C LEU B 149 28.330 -13.162 16.408 1.00 0.00 C -ATOM 1463 O LEU B 149 29.172 -13.467 15.545 1.00 0.00 O -ATOM 1464 CB LEU B 149 27.386 -10.831 16.351 1.00 0.00 C -ATOM 1465 CG LEU B 149 27.281 -9.364 16.804 1.00 0.00 C -ATOM 1466 CD1 LEU B 149 26.240 -8.578 15.983 1.00 0.00 C -ATOM 1467 CD2 LEU B 149 26.953 -9.254 18.297 1.00 0.00 C -ATOM 1468 N TYR B 150 27.345 -13.969 16.822 1.00 0.00 N -ATOM 1469 CA TYR B 150 27.214 -15.361 16.410 1.00 0.00 C -ATOM 1470 C TYR B 150 26.139 -15.516 15.343 1.00 0.00 C -ATOM 1471 O TYR B 150 25.080 -14.895 15.434 1.00 0.00 O -ATOM 1472 CB TYR B 150 26.882 -16.219 17.642 1.00 0.00 C -ATOM 1473 CG TYR B 150 26.344 -17.589 17.340 1.00 0.00 C -ATOM 1474 CD1 TYR B 150 24.991 -17.776 16.991 1.00 0.00 C -ATOM 1475 CD2 TYR B 150 27.167 -18.695 17.392 1.00 0.00 C -ATOM 1476 CE1 TYR B 150 24.496 -19.033 16.701 1.00 0.00 C -ATOM 1477 CE2 TYR B 150 26.693 -19.971 17.096 1.00 0.00 C -ATOM 1478 CZ TYR B 150 25.353 -20.134 16.771 1.00 0.00 C -ATOM 1479 OH TYR B 150 24.875 -21.395 16.485 1.00 0.00 O -ATOM 1480 N GLY B 151 26.388 -16.352 14.337 1.00 0.00 N -ATOM 1481 CA GLY B 151 25.321 -16.701 13.419 1.00 0.00 C -ATOM 1482 C GLY B 151 25.642 -16.719 11.939 1.00 0.00 C -ATOM 1483 O GLY B 151 24.745 -16.956 11.125 1.00 0.00 O -ATOM 1484 N ASN B 152 26.891 -16.444 11.579 1.00 0.00 N -ATOM 1485 CA ASN B 152 27.312 -16.584 10.193 1.00 0.00 C -ATOM 1486 C ASN B 152 28.469 -17.559 10.145 1.00 0.00 C -ATOM 1487 O ASN B 152 29.526 -17.304 10.746 1.00 0.00 O -ATOM 1488 CB ASN B 152 27.677 -15.221 9.567 1.00 0.00 C -ATOM 1489 CG ASN B 152 28.039 -15.323 8.083 1.00 0.00 C -ATOM 1490 ND2 ASN B 152 28.837 -14.391 7.612 1.00 0.00 N -ATOM 1491 OD1 ASN B 152 27.602 -16.226 7.378 1.00 0.00 O -ATOM 1492 N GLY B 153 28.271 -18.683 9.462 1.00 0.00 N -ATOM 1493 CA GLY B 153 29.289 -19.729 9.470 1.00 0.00 C -ATOM 1494 C GLY B 153 29.237 -20.787 8.388 1.00 0.00 C -ATOM 1495 O GLY B 153 28.806 -20.517 7.260 1.00 0.00 O -ATOM 1496 N VAL B 154 29.720 -21.985 8.719 1.00 0.00 N -ATOM 1497 CA VAL B 154 29.803 -23.091 7.754 1.00 0.00 C -ATOM 1498 C VAL B 154 29.335 -24.387 8.374 1.00 0.00 C -ATOM 1499 O VAL B 154 29.219 -24.489 9.585 1.00 0.00 O -ATOM 1500 CB VAL B 154 31.256 -23.324 7.248 1.00 0.00 C -ATOM 1501 CG1 VAL B 154 31.782 -22.101 6.528 1.00 0.00 C -ATOM 1502 CG2 VAL B 154 32.191 -23.725 8.408 1.00 0.00 C -ATOM 1503 N VAL B 155 29.083 -25.382 7.537 1.00 0.00 N -ATOM 1504 CA VAL B 155 28.795 -26.727 8.005 1.00 0.00 C -ATOM 1505 C VAL B 155 30.005 -27.595 7.689 1.00 0.00 C -ATOM 1506 O VAL B 155 30.549 -27.506 6.584 1.00 0.00 O -ATOM 1507 CB VAL B 155 27.511 -27.275 7.352 1.00 0.00 C -ATOM 1508 CG1 VAL B 155 27.251 -28.732 7.765 1.00 0.00 C -ATOM 1509 CG2 VAL B 155 26.308 -26.380 7.720 1.00 0.00 C -ATOM 1510 N THR B 156 30.453 -28.406 8.654 1.00 0.00 N -ATOM 1511 CA THR B 156 31.609 -29.285 8.423 1.00 0.00 C -ATOM 1512 C THR B 156 31.236 -30.505 7.611 1.00 0.00 C -ATOM 1513 O THR B 156 30.053 -30.758 7.357 1.00 0.00 O -ATOM 1514 CB THR B 156 32.265 -29.798 9.724 1.00 0.00 C -ATOM 1515 CG2 THR B 156 32.830 -28.642 10.526 1.00 0.00 C -ATOM 1516 OG1 THR B 156 31.302 -30.528 10.501 1.00 0.00 O -ATOM 1517 N LYS B 157 32.264 -31.263 7.223 1.00 0.00 N -ATOM 1518 CA LYS B 157 32.083 -32.529 6.516 1.00 0.00 C -ATOM 1519 C LYS B 157 31.419 -33.582 7.417 1.00 0.00 C -ATOM 1520 O LYS B 157 30.958 -34.613 6.939 1.00 0.00 O -ATOM 1521 CB LYS B 157 33.412 -33.030 5.930 1.00 0.00 C -ATOM 1522 CG LYS B 157 34.504 -33.338 6.970 1.00 0.00 C -ATOM 1523 CD LYS B 157 35.549 -34.307 6.417 1.00 0.00 C -ATOM 1524 CE LYS B 157 36.385 -34.899 7.545 1.00 0.00 C -ATOM 1525 NZ LYS B 157 36.882 -36.270 7.197 1.00 0.00 N1+ -ATOM 1526 N ASN B 158 31.349 -33.299 8.715 1.00 0.00 N -ATOM 1527 CA ASN B 158 30.645 -34.168 9.655 1.00 0.00 C -ATOM 1528 C ASN B 158 29.247 -33.679 10.021 1.00 0.00 C -ATOM 1529 O ASN B 158 28.598 -34.263 10.890 1.00 0.00 O -ATOM 1530 CB ASN B 158 31.464 -34.367 10.926 1.00 0.00 C -ATOM 1531 CG ASN B 158 32.774 -35.062 10.669 1.00 0.00 C -ATOM 1532 ND2 ASN B 158 32.809 -35.959 9.678 1.00 0.00 N -ATOM 1533 OD1 ASN B 158 33.759 -34.787 11.354 1.00 0.00 O -ATOM 1534 N GLY B 159 28.795 -32.606 9.367 1.00 0.00 N -ATOM 1535 CA GLY B 159 27.437 -32.082 9.561 1.00 0.00 C -ATOM 1536 C GLY B 159 27.324 -31.082 10.689 1.00 0.00 C -ATOM 1537 O GLY B 159 26.222 -30.641 11.053 1.00 0.00 O -ATOM 1538 N GLY B 160 28.466 -30.710 11.244 1.00 0.00 N -ATOM 1539 CA GLY B 160 28.479 -29.819 12.390 1.00 0.00 C -ATOM 1540 C GLY B 160 28.415 -28.360 11.980 1.00 0.00 C -ATOM 1541 O GLY B 160 28.976 -27.961 10.955 1.00 0.00 O -ATOM 1542 N TYR B 161 27.725 -27.562 12.781 1.00 0.00 N -ATOM 1543 CA TYR B 161 27.603 -26.161 12.483 1.00 0.00 C -ATOM 1544 C TYR B 161 28.643 -25.373 13.254 1.00 0.00 C -ATOM 1545 O TYR B 161 28.805 -25.581 14.457 1.00 0.00 O -ATOM 1546 CB TYR B 161 26.223 -25.637 12.830 1.00 0.00 C -ATOM 1547 CG TYR B 161 26.132 -24.176 12.520 1.00 0.00 C -ATOM 1548 CD1 TYR B 161 25.985 -23.743 11.223 1.00 0.00 C -ATOM 1549 CD2 TYR B 161 26.230 -23.228 13.519 1.00 0.00 C -ATOM 1550 CE1 TYR B 161 25.902 -22.390 10.913 1.00 0.00 C -ATOM 1551 CE2 TYR B 161 26.167 -21.881 13.233 1.00 0.00 C -ATOM 1552 CZ TYR B 161 25.997 -21.472 11.912 1.00 0.00 C -ATOM 1553 OH TYR B 161 25.933 -20.126 11.611 1.00 0.00 O -ATOM 1554 N VAL B 162 29.293 -24.438 12.562 1.00 0.00 N -ATOM 1555 CA VAL B 162 30.437 -23.699 13.103 1.00 0.00 C -ATOM 1556 C VAL B 162 30.395 -22.225 12.652 1.00 0.00 C -ATOM 1557 O VAL B 162 30.623 -21.921 11.472 1.00 0.00 O -ATOM 1558 CB VAL B 162 31.759 -24.296 12.620 1.00 0.00 C -ATOM 1559 CG1 VAL B 162 32.954 -23.635 13.361 1.00 0.00 C -ATOM 1560 CG2 VAL B 162 31.767 -25.805 12.789 1.00 0.00 C -ATOM 1561 N SER B 163 30.114 -21.333 13.607 1.00 0.00 N -ATOM 1562 CA SER B 163 29.978 -19.909 13.366 1.00 0.00 C -ATOM 1563 C SER B 163 31.298 -19.179 13.463 1.00 0.00 C -ATOM 1564 O SER B 163 32.145 -19.509 14.326 1.00 0.00 O -ATOM 1565 CB SER B 163 29.063 -19.309 14.414 1.00 0.00 C -ATOM 1566 OG SER B 163 29.009 -17.904 14.257 1.00 0.00 O -ATOM 1567 N GLY B 164 31.468 -18.164 12.613 1.00 0.00 N -ATOM 1568 CA GLY B 164 32.618 -17.292 12.756 1.00 0.00 C -ATOM 1569 C GLY B 164 32.296 -16.363 13.907 1.00 0.00 C -ATOM 1570 O GLY B 164 31.132 -16.267 14.334 1.00 0.00 O -ATOM 1571 N ILE B 165 33.323 -15.700 14.423 1.00 0.00 N -ATOM 1572 CA ILE B 165 33.115 -14.584 15.335 1.00 0.00 C -ATOM 1573 C ILE B 165 32.990 -13.346 14.425 1.00 0.00 C -ATOM 1574 O ILE B 165 33.997 -12.853 13.889 1.00 0.00 O -ATOM 1575 CB ILE B 165 34.283 -14.446 16.390 1.00 0.00 C -ATOM 1576 CG1 ILE B 165 34.492 -15.761 17.150 1.00 0.00 C -ATOM 1577 CG2 ILE B 165 34.027 -13.277 17.386 1.00 0.00 C -ATOM 1578 CD1 ILE B 165 35.563 -15.731 18.214 1.00 0.00 C -ATOM 1579 N ALA B 166 31.761 -12.886 14.194 1.00 0.00 N -ATOM 1580 CA ALA B 166 31.563 -11.731 13.318 1.00 0.00 C -ATOM 1581 C ALA B 166 31.911 -10.421 14.039 1.00 0.00 C -ATOM 1582 O ALA B 166 31.257 -10.037 15.004 1.00 0.00 O -ATOM 1583 CB ALA B 166 30.143 -11.702 12.741 1.00 0.00 C -ATOM 1584 N GLN B 167 32.973 -9.770 13.581 1.00 0.00 N -ATOM 1585 CA GLN B 167 33.446 -8.519 14.183 1.00 0.00 C -ATOM 1586 C GLN B 167 34.026 -7.589 13.104 1.00 0.00 C -ATOM 1587 O GLN B 167 34.456 -8.043 12.045 1.00 0.00 O -ATOM 1588 CB GLN B 167 34.484 -8.808 15.290 1.00 0.00 C -ATOM 1589 CG GLN B 167 35.004 -7.601 16.100 1.00 0.00 C -ATOM 1590 CD GLN B 167 33.909 -6.792 16.790 1.00 0.00 C -ATOM 1591 NE2 GLN B 167 33.973 -6.703 18.110 1.00 0.00 N -ATOM 1592 OE1 GLN B 167 33.040 -6.225 16.133 1.00 0.00 O -ATOM 1593 N THR B 168 34.015 -6.290 13.364 1.00 0.00 N -ATOM 1594 CA THR B 168 34.654 -5.359 12.444 1.00 0.00 C -ATOM 1595 C THR B 168 35.857 -4.704 13.134 1.00 0.00 C -ATOM 1596 O THR B 168 36.723 -5.414 13.684 1.00 0.00 O -ATOM 1597 CB THR B 168 33.629 -4.361 11.810 1.00 0.00 C -ATOM 1598 CG2 THR B 168 33.078 -3.401 12.818 1.00 0.00 C -ATOM 1599 OG1 THR B 168 34.256 -3.632 10.746 1.00 0.00 O -ATOM 1600 N ASN B 169 35.919 -3.372 13.074 1.00 0.00 N -ATOM 1601 CA ASN B 169 36.844 -2.529 13.854 1.00 0.00 C -ATOM 1602 C ASN B 169 36.139 -1.192 14.133 1.00 0.00 C -ATOM 1603 O ASN B 169 35.816 -0.463 13.194 1.00 0.00 O -ATOM 1604 CB ASN B 169 38.168 -2.317 13.105 1.00 0.00 C -ATOM 1605 CG ASN B 169 38.987 -3.594 13.003 1.00 0.00 C -ATOM 1606 ND2 ASN B 169 38.679 -4.424 12.011 1.00 0.00 N -ATOM 1607 OD1 ASN B 169 39.864 -3.844 13.828 1.00 0.00 O -ATOM 1608 N ALA B 170 35.899 -0.889 15.413 1.00 0.00 N -ATOM 1609 CA ALA B 170 34.911 0.134 15.837 1.00 0.00 C -ATOM 1610 C ALA B 170 35.224 1.605 15.513 1.00 0.00 C -ATOM 1611 O ALA B 170 36.387 2.020 15.549 1.00 0.00 O -ATOM 1612 CB ALA B 170 34.616 -0.011 17.325 1.00 0.00 C -ATOM 1613 N GLU B 171 34.163 2.374 15.226 1.00 0.00 N -ATOM 1614 CA GLU B 171 34.214 3.825 14.927 1.00 0.00 C -ATOM 1615 C GLU B 171 34.565 4.100 13.458 1.00 0.00 C -ATOM 1616 O GLU B 171 35.734 4.246 13.088 1.00 0.00 O -ATOM 1617 CB GLU B 171 35.138 4.591 15.908 1.00 0.00 C -ATOM 1618 CG GLU B 171 35.404 6.082 15.578 1.00 0.00 C -ATOM 1619 CD GLU B 171 34.361 7.046 16.155 1.00 0.00 C -ATOM 1620 OE1 GLU B 171 33.447 6.594 16.887 1.00 0.00 O -ATOM 1621 OE2 GLU B 171 34.463 8.263 15.878 1.00 0.00 O1- -ATOM 1623 N NME B 172 33.642 3.039 13.031 1.00 0.00 N -ATOM 1624 CH3 NME B 172 33.700 2.990 11.580 1.00 0.00 C -ATOM 1625 H NME B 172 33.064 2.445 13.643 1.00 0.00 H -ATOM 1626 1HH3 NME B 172 34.021 3.944 11.191 1.00 0.00 H -ATOM 1627 2HH3 NME B 172 34.400 2.229 11.264 1.00 0.00 H -ATOM 1628 3HH3 NME B 172 32.724 2.757 11.179 1.00 0.00 H -END
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/NuBBE_1_obabel_3D.pdbqt Fri Jun 03 16:44:06 2016 -0400 @@ -0,0 +1,55 @@ +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
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.log Fri Jun 03 16:44:06 2016 -0400 @@ -0,0 +1,45 @@ +################################################################# +# 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.
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.pdbqt Fri Jun 03 16:44:06 2016 -0400 @@ -0,0 +1,1160 @@ +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
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/config_complexo_dm.txt Fri Jun 03 16:44:06 2016 -0400 @@ -0,0 +1,11 @@ +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