MODEL 1 REMARK VINA RESULT: -4.3 0.000 0.000 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 45.644 63.266 56.740 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 46.148 63.556 55.404 0.00 0.00 0.065 C ATOM 3 C UNL d 1 45.343 64.729 54.799 0.00 0.00 0.079 C ATOM 4 C UNL d 1 44.255 64.845 55.795 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 44.495 64.001 56.868 0.00 0.00 0.110 A ATOM 6 C UNL d 1 45.993 62.281 54.567 0.00 0.00 0.046 C ATOM 7 C UNL d 1 47.629 63.915 55.541 0.00 0.00 0.046 C ATOM 8 C UNL d 1 43.148 65.677 55.774 0.00 0.00 0.010 A ATOM 9 C UNL d 1 43.634 63.951 57.951 0.00 0.00 0.114 A ATOM 10 C UNL d 1 42.278 65.649 56.866 0.00 0.00 0.003 A ATOM 11 C UNL d 1 42.524 64.799 57.957 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 43.973 63.098 59.020 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 44.670 63.562 60.129 0.00 0.00 0.365 C ATOM 14 O UNL d 1 45.863 63.838 60.173 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 43.895 63.700 61.248 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 42.476 63.477 61.361 0.00 0.00 0.151 C ATOM 17 H UNL d 1 44.408 64.024 62.057 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -4.2 1.166 3.278 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 42.899 64.366 57.497 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 42.438 65.272 56.455 0.00 0.00 0.065 C ATOM 3 C UNL d 1 43.459 65.278 55.294 0.00 0.00 0.079 C ATOM 4 C UNL d 1 44.570 64.524 55.915 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 44.182 64.028 57.150 0.00 0.00 0.110 A ATOM 6 C UNL d 1 42.298 66.663 57.084 0.00 0.00 0.046 C ATOM 7 C UNL d 1 41.070 64.771 55.985 0.00 0.00 0.046 C ATOM 8 C UNL d 1 45.828 64.257 55.401 0.00 0.00 0.010 A ATOM 9 C UNL d 1 45.038 63.257 57.918 0.00 0.00 0.114 A ATOM 10 C UNL d 1 46.697 63.467 56.157 0.00 0.00 0.003 A ATOM 11 C UNL d 1 46.303 62.958 57.406 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 44.551 62.756 59.142 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 45.153 63.078 60.352 0.00 0.00 0.365 C ATOM 14 O UNL d 1 46.346 62.990 60.615 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 44.276 63.528 61.301 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 42.859 63.745 61.148 0.00 0.00 0.151 C ATOM 17 H UNL d 1 44.715 63.748 62.185 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -4.2 2.396 3.429 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 43.271 65.760 57.242 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 42.696 66.374 56.053 0.00 0.00 0.065 C ATOM 3 C UNL d 1 41.276 65.808 55.823 0.00 0.00 0.079 C ATOM 4 C UNL d 1 41.268 64.703 56.807 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 42.417 64.743 57.581 0.00 0.00 0.110 A ATOM 6 C UNL d 1 43.623 66.054 54.875 0.00 0.00 0.046 C ATOM 7 C UNL d 1 42.655 67.885 56.292 0.00 0.00 0.046 C ATOM 8 C UNL d 1 40.287 63.752 57.033 0.00 0.00 0.010 A ATOM 9 C UNL d 1 42.631 63.830 58.600 0.00 0.00 0.114 A ATOM 10 C UNL d 1 40.481 62.834 58.068 0.00 0.00 0.003 A ATOM 11 C UNL d 1 41.642 62.877 58.858 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 43.805 63.967 59.368 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 43.808 63.738 60.739 0.00 0.00 0.365 C ATOM 14 O UNL d 1 42.969 64.129 61.542 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 44.878 63.004 61.172 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 45.921 62.421 60.367 0.00 0.00 0.151 C ATOM 17 H UNL d 1 44.886 62.852 62.172 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -4.1 1.167 1.582 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 45.939 63.173 56.764 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 46.254 63.565 55.397 0.00 0.00 0.065 C ATOM 3 C UNL d 1 45.254 64.650 54.934 0.00 0.00 0.079 C ATOM 4 C UNL d 1 44.276 64.600 56.044 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 44.731 63.757 57.046 0.00 0.00 0.110 A ATOM 6 C UNL d 1 46.160 62.310 54.524 0.00 0.00 0.046 C ATOM 7 C UNL d 1 47.688 64.099 55.393 0.00 0.00 0.046 C ATOM 8 C UNL d 1 43.083 65.290 56.178 0.00 0.00 0.010 A ATOM 9 C UNL d 1 44.007 63.566 58.210 0.00 0.00 0.114 A ATOM 10 C UNL d 1 42.348 65.120 57.354 0.00 0.00 0.003 A ATOM 11 C UNL d 1 42.812 64.271 58.373 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 44.561 62.727 59.198 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 45.008 63.230 60.414 0.00 0.00 0.365 C ATOM 14 O UNL d 1 44.335 63.834 61.241 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 46.336 63.001 60.649 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 47.256 62.266 59.819 0.00 0.00 0.151 C ATOM 17 H UNL d 1 46.662 63.381 61.528 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -4.1 2.586 3.540 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 43.042 66.944 56.675 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 42.617 67.478 55.388 0.00 0.00 0.065 C ATOM 3 C UNL d 1 41.378 66.696 54.895 0.00 0.00 0.079 C ATOM 4 C UNL d 1 41.356 65.588 55.876 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 42.312 65.798 56.857 0.00 0.00 0.110 A ATOM 6 C UNL d 1 43.793 67.330 54.417 0.00 0.00 0.046 C ATOM 7 C UNL d 1 42.290 68.959 55.592 0.00 0.00 0.046 C ATOM 8 C UNL d 1 40.515 64.489 55.922 0.00 0.00 0.010 A ATOM 9 C UNL d 1 42.469 64.915 57.912 0.00 0.00 0.114 A ATOM 10 C UNL d 1 40.651 63.596 56.988 0.00 0.00 0.003 A ATOM 11 C UNL d 1 41.614 63.812 57.987 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 43.435 65.224 58.890 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 44.522 64.392 59.129 0.00 0.00 0.365 C ATOM 14 O UNL d 1 45.488 64.231 58.393 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 44.444 63.711 60.313 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 43.416 63.819 61.317 0.00 0.00 0.151 C ATOM 17 H UNL d 1 45.230 63.095 60.477 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -4.1 1.403 1.712 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 45.776 64.007 57.174 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 46.144 63.616 55.820 0.00 0.00 0.065 C ATOM 3 C UNL d 1 44.870 63.542 54.947 0.00 0.00 0.079 C ATOM 4 C UNL d 1 43.827 63.672 55.988 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 44.407 63.945 57.216 0.00 0.00 0.110 A ATOM 6 C UNL d 1 46.841 62.254 55.908 0.00 0.00 0.046 C ATOM 7 C UNL d 1 47.118 64.669 55.287 0.00 0.00 0.046 C ATOM 8 C UNL d 1 42.451 63.598 55.848 0.00 0.00 0.010 A ATOM 9 C UNL d 1 43.636 64.144 58.349 0.00 0.00 0.114 A ATOM 10 C UNL d 1 41.659 63.811 56.979 0.00 0.00 0.003 A ATOM 11 C UNL d 1 42.245 64.095 58.223 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 44.302 64.460 59.550 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 43.990 63.823 60.745 0.00 0.00 0.365 C ATOM 14 O UNL d 1 42.994 64.016 61.432 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 44.925 62.905 61.140 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 46.117 62.513 60.432 0.00 0.00 0.151 C ATOM 17 H UNL d 1 44.702 62.453 62.017 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -4.0 3.412 5.161 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 43.702 65.245 58.263 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 43.657 63.924 58.873 0.00 0.00 0.065 C ATOM 3 C UNL d 1 42.441 63.146 58.317 0.00 0.00 0.079 C ATOM 4 C UNL d 1 41.743 64.230 57.591 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 42.515 65.381 57.590 0.00 0.00 0.110 A ATOM 6 C UNL d 1 43.549 64.119 60.389 0.00 0.00 0.046 C ATOM 7 C UNL d 1 44.969 63.216 58.528 0.00 0.00 0.046 C ATOM 8 C UNL d 1 40.524 64.187 56.935 0.00 0.00 0.010 A ATOM 9 C UNL d 1 42.094 66.531 56.944 0.00 0.00 0.114 A ATOM 10 C UNL d 1 40.092 65.335 56.266 0.00 0.00 0.003 A ATOM 11 C UNL d 1 40.877 66.500 56.258 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 42.957 67.645 56.954 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 42.821 68.680 56.038 0.00 0.00 0.365 C ATOM 14 O UNL d 1 42.282 69.761 56.239 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 43.357 68.402 54.810 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 44.071 67.213 54.417 0.00 0.00 0.151 C ATOM 17 H UNL d 1 43.243 69.151 54.140 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -4.0 2.027 3.680 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 44.107 64.576 57.468 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 42.985 64.661 56.544 0.00 0.00 0.065 C ATOM 3 C UNL d 1 41.674 64.350 57.303 0.00 0.00 0.079 C ATOM 4 C UNL d 1 42.222 63.863 58.588 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 43.598 64.031 58.617 0.00 0.00 0.110 A ATOM 6 C UNL d 1 43.234 63.649 55.421 0.00 0.00 0.046 C ATOM 7 C UNL d 1 42.968 66.082 55.974 0.00 0.00 0.046 C ATOM 8 C UNL d 1 41.542 63.346 59.679 0.00 0.00 0.010 A ATOM 9 C UNL d 1 44.343 63.680 59.731 0.00 0.00 0.114 A ATOM 10 C UNL d 1 42.278 63.002 60.815 0.00 0.00 0.003 A ATOM 11 C UNL d 1 43.672 63.178 60.849 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 45.731 63.923 59.695 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 46.650 62.941 60.041 0.00 0.00 0.365 C ATOM 14 O UNL d 1 47.026 62.664 61.174 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 47.151 62.254 58.968 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 46.784 62.408 57.584 0.00 0.00 0.151 C ATOM 17 H UNL d 1 47.831 61.550 59.221 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -4.0 2.465 3.897 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 44.544 63.991 55.993 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 45.852 63.388 55.780 0.00 0.00 0.065 C ATOM 3 C UNL d 1 46.366 62.800 57.114 0.00 0.00 0.079 C ATOM 4 C UNL d 1 45.365 63.356 58.052 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 44.361 64.005 57.351 0.00 0.00 0.110 A ATOM 6 C UNL d 1 46.785 64.485 55.257 0.00 0.00 0.046 C ATOM 7 C UNL d 1 45.685 62.294 54.722 0.00 0.00 0.046 C ATOM 8 C UNL d 1 45.323 63.256 59.432 0.00 0.00 0.010 A ATOM 9 C UNL d 1 43.286 64.584 58.004 0.00 0.00 0.114 A ATOM 10 C UNL d 1 44.238 63.822 60.104 0.00 0.00 0.003 A ATOM 11 C UNL d 1 43.215 64.474 59.395 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 42.285 65.187 57.215 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 42.346 66.530 56.864 0.00 0.00 0.365 C ATOM 14 O UNL d 1 42.587 67.467 57.616 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 42.100 66.764 55.538 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 41.856 65.785 54.509 0.00 0.00 0.151 C ATOM 17 H UNL d 1 42.130 67.744 55.289 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL