MODEL 1 REMARK VINA RESULT: -5.9 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 12.696 0.872 -9.965 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 13.080 0.239 -8.711 0.00 0.00 0.065 C ATOM 3 C UNL d 1 12.570 1.097 -7.530 0.00 0.00 0.079 C ATOM 4 C UNL d 1 12.132 2.311 -8.253 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 12.219 2.110 -9.622 0.00 0.00 0.110 A ATOM 6 C UNL d 1 14.608 0.126 -8.700 0.00 0.00 0.046 C ATOM 7 C UNL d 1 12.452 -1.156 -8.692 0.00 0.00 0.046 C ATOM 8 C UNL d 1 11.646 3.500 -7.735 0.00 0.00 0.010 A ATOM 9 C UNL d 1 11.834 3.092 -10.520 0.00 0.00 0.114 A ATOM 10 C UNL d 1 11.239 4.494 -8.628 0.00 0.00 0.003 A ATOM 11 C UNL d 1 11.320 4.289 -10.015 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 11.912 2.792 -11.895 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 10.771 2.637 -12.672 0.00 0.00 0.365 C ATOM 14 O UNL d 1 10.043 1.652 -12.704 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 10.488 3.721 -13.457 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 11.198 4.974 -13.505 0.00 0.00 0.151 C ATOM 17 H UNL d 1 9.666 3.599 -14.033 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -5.7 2.865 5.482 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 10.320 4.571 -11.100 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 10.925 5.324 -12.189 0.00 0.00 0.065 C ATOM 3 C UNL d 1 12.290 4.693 -12.549 0.00 0.00 0.079 C ATOM 4 C UNL d 1 12.448 3.743 -11.426 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 11.295 3.717 -10.655 0.00 0.00 0.110 A ATOM 6 C UNL d 1 11.088 6.772 -11.713 0.00 0.00 0.046 C ATOM 7 C UNL d 1 9.961 5.269 -13.376 0.00 0.00 0.046 C ATOM 8 C UNL d 1 13.524 2.923 -11.130 0.00 0.00 0.010 A ATOM 9 C UNL d 1 11.181 2.879 -9.559 0.00 0.00 0.114 A ATOM 10 C UNL d 1 13.418 2.062 -10.036 0.00 0.00 0.003 A ATOM 11 C UNL d 1 12.248 2.028 -9.258 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 9.961 2.881 -8.855 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 9.885 3.296 -7.531 0.00 0.00 0.365 C ATOM 14 O UNL d 1 10.081 4.431 -7.113 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 9.559 2.294 -6.658 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 9.243 0.925 -6.978 0.00 0.00 0.151 C ATOM 17 H UNL d 1 9.520 2.596 -5.693 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -5.6 1.491 1.754 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 11.429 2.096 -9.463 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 12.362 1.444 -8.555 0.00 0.00 0.065 C ATOM 3 C UNL d 1 13.321 2.502 -7.962 0.00 0.00 0.079 C ATOM 4 C UNL d 1 12.982 3.670 -8.806 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 11.899 3.374 -9.619 0.00 0.00 0.110 A ATOM 6 C UNL d 1 13.126 0.387 -9.361 0.00 0.00 0.046 C ATOM 7 C UNL d 1 11.537 0.770 -7.457 0.00 0.00 0.046 C ATOM 8 C UNL d 1 13.565 4.926 -8.820 0.00 0.00 0.010 A ATOM 9 C UNL d 1 11.368 4.318 -10.482 0.00 0.00 0.114 A ATOM 10 C UNL d 1 13.030 5.894 -9.673 0.00 0.00 0.003 A ATOM 11 C UNL d 1 11.929 5.598 -10.493 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 10.240 3.951 -11.243 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 10.357 3.540 -12.565 0.00 0.00 0.365 C ATOM 14 O UNL d 1 10.662 2.418 -12.952 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 10.099 4.529 -13.474 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 9.676 5.879 -13.200 0.00 0.00 0.151 C ATOM 17 H UNL d 1 10.199 4.230 -14.435 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -5.5 2.669 5.595 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 10.571 4.708 -11.399 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 10.804 5.723 -12.417 0.00 0.00 0.065 C ATOM 3 C UNL d 1 12.218 5.531 -13.014 0.00 0.00 0.079 C ATOM 4 C UNL d 1 12.769 4.531 -12.073 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 11.784 4.102 -11.198 0.00 0.00 0.110 A ATOM 6 C UNL d 1 10.663 7.092 -11.744 0.00 0.00 0.046 C ATOM 7 C UNL d 1 9.725 5.552 -13.489 0.00 0.00 0.046 C ATOM 8 C UNL d 1 14.049 4.003 -12.023 0.00 0.00 0.010 A ATOM 9 C UNL d 1 12.043 3.139 -10.238 0.00 0.00 0.114 A ATOM 10 C UNL d 1 14.321 3.019 -11.070 0.00 0.00 0.003 A ATOM 11 C UNL d 1 13.322 2.578 -10.187 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 10.975 2.726 -9.416 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 10.883 3.124 -8.088 0.00 0.00 0.365 C ATOM 14 O UNL d 1 10.503 4.216 -7.682 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 11.273 2.162 -7.197 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 11.692 0.815 -7.493 0.00 0.00 0.151 C ATOM 17 H UNL d 1 11.219 2.459 -6.232 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -5.4 1.680 1.963 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 11.983 1.523 -9.847 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 12.659 0.963 -8.685 0.00 0.00 0.065 C ATOM 3 C UNL d 1 13.761 1.941 -8.215 0.00 0.00 0.079 C ATOM 4 C UNL d 1 13.767 2.895 -9.346 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 12.732 2.608 -10.221 0.00 0.00 0.110 A ATOM 6 C UNL d 1 13.251 -0.387 -9.102 0.00 0.00 0.046 C ATOM 7 C UNL d 1 11.603 0.758 -7.596 0.00 0.00 0.046 C ATOM 8 C UNL d 1 14.607 3.975 -9.562 0.00 0.00 0.010 A ATOM 9 C UNL d 1 12.505 3.381 -11.347 0.00 0.00 0.114 A ATOM 10 C UNL d 1 14.381 4.774 -10.685 0.00 0.00 0.003 A ATOM 11 C UNL d 1 13.328 4.488 -11.570 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 11.405 3.048 -12.163 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 10.151 3.610 -11.958 0.00 0.00 0.365 C ATOM 14 O UNL d 1 9.370 3.333 -11.055 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 9.811 4.552 -12.890 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 10.623 5.037 -13.978 0.00 0.00 0.151 C ATOM 17 H UNL d 1 8.892 4.949 -12.747 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -5.4 2.147 3.615 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 12.245 5.046 -10.981 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 13.467 5.620 -10.436 0.00 0.00 0.065 C ATOM 3 C UNL d 1 13.876 4.839 -9.166 0.00 0.00 0.079 C ATOM 4 C UNL d 1 12.667 4.009 -8.964 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 11.795 4.166 -10.030 0.00 0.00 0.110 A ATOM 6 C UNL d 1 13.183 7.092 -10.119 0.00 0.00 0.046 C ATOM 7 C UNL d 1 14.544 5.516 -11.518 0.00 0.00 0.046 C ATOM 8 C UNL d 1 12.378 3.138 -7.927 0.00 0.00 0.010 A ATOM 9 C UNL d 1 10.602 3.467 -10.093 0.00 0.00 0.114 A ATOM 10 C UNL d 1 11.185 2.415 -7.983 0.00 0.00 0.003 A ATOM 11 C UNL d 1 10.303 2.567 -9.067 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 9.792 3.651 -11.232 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 10.236 3.308 -12.503 0.00 0.00 0.365 C ATOM 14 O UNL d 1 10.597 2.196 -12.871 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 10.251 4.356 -13.382 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 9.812 5.707 -13.139 0.00 0.00 0.151 C ATOM 17 H UNL d 1 10.589 4.107 -14.303 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -5.3 2.168 3.214 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 10.544 4.089 -9.106 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 10.559 3.226 -7.934 0.00 0.00 0.065 C ATOM 3 C UNL d 1 11.911 2.480 -7.866 0.00 0.00 0.079 C ATOM 4 C UNL d 1 12.471 2.823 -9.192 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 11.655 3.744 -9.832 0.00 0.00 0.110 A ATOM 6 C UNL d 1 9.387 2.247 -8.068 0.00 0.00 0.046 C ATOM 7 C UNL d 1 10.358 4.118 -6.706 0.00 0.00 0.046 C ATOM 8 C UNL d 1 13.647 2.384 -9.775 0.00 0.00 0.010 A ATOM 9 C UNL d 1 11.980 4.249 -11.079 0.00 0.00 0.114 A ATOM 10 C UNL d 1 13.997 2.897 -11.026 0.00 0.00 0.003 A ATOM 11 C UNL d 1 13.175 3.835 -11.673 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 11.120 5.214 -11.642 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 10.112 4.859 -12.530 0.00 0.00 0.365 C ATOM 14 O UNL d 1 9.296 3.957 -12.379 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 10.082 5.625 -13.663 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 10.922 6.753 -13.977 0.00 0.00 0.151 C ATOM 17 H UNL d 1 9.356 5.355 -14.314 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -5.3 2.864 5.631 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 10.678 4.801 -11.554 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 10.948 5.620 -12.727 0.00 0.00 0.065 C ATOM 3 C UNL d 1 12.387 6.177 -12.640 0.00 0.00 0.079 C ATOM 4 C UNL d 1 12.734 5.801 -11.252 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 11.731 5.016 -10.704 0.00 0.00 0.110 A ATOM 6 C UNL d 1 9.912 6.749 -12.749 0.00 0.00 0.046 C ATOM 7 C UNL d 1 10.775 4.727 -13.959 0.00 0.00 0.046 C ATOM 8 C UNL d 1 13.882 6.096 -10.536 0.00 0.00 0.010 A ATOM 9 C UNL d 1 11.835 4.508 -9.420 0.00 0.00 0.114 A ATOM 10 C UNL d 1 14.008 5.578 -9.245 0.00 0.00 0.003 A ATOM 11 C UNL d 1 12.996 4.776 -8.691 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 10.792 3.683 -8.954 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 10.533 3.535 -7.596 0.00 0.00 0.365 C ATOM 14 O UNL d 1 9.972 4.347 -6.871 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 10.975 2.348 -7.078 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 11.601 1.263 -7.791 0.00 0.00 0.151 C ATOM 17 H UNL d 1 10.799 2.249 -6.088 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -5.2 2.771 3.912 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 12.226 1.307 -8.364 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 13.527 0.669 -8.506 0.00 0.00 0.065 C ATOM 3 C UNL d 1 14.374 1.457 -9.532 0.00 0.00 0.079 C ATOM 4 C UNL d 1 13.345 2.371 -10.077 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 12.163 2.241 -9.365 0.00 0.00 0.110 A ATOM 6 C UNL d 1 13.286 -0.772 -8.970 0.00 0.00 0.046 C ATOM 7 C UNL d 1 14.190 0.669 -7.126 0.00 0.00 0.046 C ATOM 8 C UNL d 1 13.462 3.288 -11.108 0.00 0.00 0.010 A ATOM 9 C UNL d 1 11.055 3.016 -9.662 0.00 0.00 0.114 A ATOM 10 C UNL d 1 12.357 4.088 -11.410 0.00 0.00 0.003 A ATOM 11 C UNL d 1 11.160 3.963 -10.684 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 9.906 2.853 -8.862 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 9.876 3.273 -7.538 0.00 0.00 0.365 C ATOM 14 O UNL d 1 10.118 4.402 -7.128 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 9.543 2.283 -6.654 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 9.177 0.923 -6.963 0.00 0.00 0.151 C ATOM 17 H UNL d 1 9.537 2.587 -5.690 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL