Mercurial > repos > bgruening > autodock_vina
view test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.pdbqt @ 2:18dec59e29ae 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 16:49:49 -0400 |
| parents | |
| children |
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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