MODEL 1 REMARK VINA RESULT: -5.3 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 13.335 41.963 26.136 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 13.548 41.135 24.957 0.00 0.00 0.065 C ATOM 3 C UNL d 1 15.055 41.118 24.611 0.00 0.00 0.079 C ATOM 4 C UNL d 1 15.548 42.173 25.523 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 14.530 42.596 26.362 0.00 0.00 0.110 A ATOM 6 C UNL d 1 12.720 41.737 23.816 0.00 0.00 0.046 C ATOM 7 C UNL d 1 13.041 39.730 25.286 0.00 0.00 0.046 C ATOM 8 C UNL d 1 16.827 42.694 25.633 0.00 0.00 0.010 A ATOM 9 C UNL d 1 14.749 43.559 27.333 0.00 0.00 0.114 A ATOM 10 C UNL d 1 17.068 43.654 26.618 0.00 0.00 0.003 A ATOM 11 C UNL d 1 16.038 44.079 27.474 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 13.671 43.901 28.174 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 12.990 45.104 28.030 0.00 0.00 0.365 C ATOM 14 O UNL d 1 12.867 45.750 26.996 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 12.429 45.561 29.192 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 12.428 44.909 30.477 0.00 0.00 0.151 C ATOM 17 H UNL d 1 11.947 46.444 29.088 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -5.1 2.529 3.483 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 13.450 45.398 25.190 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 14.068 46.202 24.146 0.00 0.00 0.065 C ATOM 3 C UNL d 1 15.598 45.975 24.164 0.00 0.00 0.079 C ATOM 4 C UNL d 1 15.737 45.213 25.425 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 14.487 44.911 25.943 0.00 0.00 0.110 A ATOM 6 C UNL d 1 13.718 47.667 24.425 0.00 0.00 0.046 C ATOM 7 C UNL d 1 13.462 45.764 22.810 0.00 0.00 0.046 C ATOM 8 C UNL d 1 16.893 44.776 26.050 0.00 0.00 0.010 A ATOM 9 C UNL d 1 14.349 44.173 27.106 0.00 0.00 0.114 A ATOM 10 C UNL d 1 16.770 44.017 27.215 0.00 0.00 0.003 A ATOM 11 C UNL d 1 15.504 43.705 27.738 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 13.042 43.873 27.542 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 12.790 42.822 28.416 0.00 0.00 0.365 C ATOM 14 O UNL d 1 12.831 41.627 28.145 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 12.468 43.225 29.683 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 12.428 44.574 30.187 0.00 0.00 0.151 C ATOM 17 H UNL d 1 12.271 42.458 30.312 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -5.0 2.780 4.246 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 13.232 45.026 25.137 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 13.607 46.306 24.553 0.00 0.00 0.065 C ATOM 3 C UNL d 1 15.122 46.537 24.761 0.00 0.00 0.079 C ATOM 4 C UNL d 1 15.434 45.429 25.691 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 14.327 44.610 25.849 0.00 0.00 0.110 A ATOM 6 C UNL d 1 12.777 47.390 25.248 0.00 0.00 0.046 C ATOM 7 C UNL d 1 13.256 46.251 23.065 0.00 0.00 0.046 C ATOM 8 C UNL d 1 16.632 45.140 26.322 0.00 0.00 0.010 A ATOM 9 C UNL d 1 14.375 43.480 26.648 0.00 0.00 0.114 A ATOM 10 C UNL d 1 16.701 43.996 27.119 0.00 0.00 0.003 A ATOM 11 C UNL d 1 15.582 43.160 27.274 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 13.219 42.677 26.720 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 13.136 41.599 27.593 0.00 0.00 0.365 C ATOM 14 O UNL d 1 13.020 41.658 28.811 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 13.200 40.382 26.972 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 13.281 40.127 25.556 0.00 0.00 0.151 C ATOM 17 H UNL d 1 13.154 39.599 27.610 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -5.0 2.810 4.567 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 13.965 44.229 24.369 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 13.739 45.661 24.504 0.00 0.00 0.065 C ATOM 3 C UNL d 1 14.936 46.299 25.247 0.00 0.00 0.079 C ATOM 4 C UNL d 1 15.649 45.081 25.694 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 15.055 43.952 25.153 0.00 0.00 0.110 A ATOM 6 C UNL d 1 12.433 45.850 25.283 0.00 0.00 0.046 C ATOM 7 C UNL d 1 13.595 46.237 23.093 0.00 0.00 0.046 C ATOM 8 C UNL d 1 16.777 44.983 26.492 0.00 0.00 0.010 A ATOM 9 C UNL d 1 15.559 42.686 25.396 0.00 0.00 0.114 A ATOM 10 C UNL d 1 17.307 43.713 26.734 0.00 0.00 0.003 A ATOM 11 C UNL d 1 16.710 42.568 26.180 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 14.923 41.594 24.773 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 13.948 40.850 25.426 0.00 0.00 0.365 C ATOM 14 O UNL d 1 14.038 40.360 26.546 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 12.804 40.679 24.696 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 12.507 41.226 23.397 0.00 0.00 0.151 C ATOM 17 H UNL d 1 12.102 40.124 25.169 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -4.9 2.724 3.886 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 13.062 45.387 25.259 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 13.559 46.460 24.409 0.00 0.00 0.065 C ATOM 3 C UNL d 1 15.105 46.470 24.451 0.00 0.00 0.079 C ATOM 4 C UNL d 1 15.346 45.513 25.553 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 14.153 44.931 25.952 0.00 0.00 0.110 A ATOM 6 C UNL d 1 12.978 47.775 24.940 0.00 0.00 0.046 C ATOM 7 C UNL d 1 13.047 46.196 22.991 0.00 0.00 0.046 C ATOM 8 C UNL d 1 16.549 45.148 26.135 0.00 0.00 0.010 A ATOM 9 C UNL d 1 14.118 43.973 26.951 0.00 0.00 0.114 A ATOM 10 C UNL d 1 16.532 44.171 27.133 0.00 0.00 0.003 A ATOM 11 C UNL d 1 15.324 43.575 27.534 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 12.870 43.399 27.268 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 12.586 42.935 28.546 0.00 0.00 0.365 C ATOM 14 O UNL d 1 12.476 43.617 29.558 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 12.428 41.578 28.617 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 12.468 40.636 27.527 0.00 0.00 0.151 C ATOM 17 H UNL d 1 12.236 41.242 29.551 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -4.8 2.330 3.541 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 15.002 43.770 26.354 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 16.280 43.601 25.677 0.00 0.00 0.065 C ATOM 3 C UNL d 1 16.638 44.907 24.930 0.00 0.00 0.079 C ATOM 4 C UNL d 1 15.363 45.646 25.062 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 14.491 44.953 25.887 0.00 0.00 0.110 A ATOM 6 C UNL d 1 16.135 42.424 24.707 0.00 0.00 0.046 C ATOM 7 C UNL d 1 17.325 43.273 26.746 0.00 0.00 0.046 C ATOM 8 C UNL d 1 15.014 46.873 24.523 0.00 0.00 0.010 A ATOM 9 C UNL d 1 13.238 45.456 26.195 0.00 0.00 0.114 A ATOM 10 C UNL d 1 13.759 47.401 24.836 0.00 0.00 0.003 A ATOM 11 C UNL d 1 12.877 46.703 25.679 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 12.429 44.711 27.076 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 12.514 44.872 28.454 0.00 0.00 0.365 C ATOM 14 O UNL d 1 12.428 45.929 29.068 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 12.716 43.702 29.134 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 12.786 42.372 28.582 0.00 0.00 0.151 C ATOM 17 H UNL d 1 12.792 43.824 30.135 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -4.7 2.256 2.812 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 14.132 42.346 24.933 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 14.115 42.888 23.582 0.00 0.00 0.065 C ATOM 3 C UNL d 1 15.264 43.911 23.428 0.00 0.00 0.079 C ATOM 4 C UNL d 1 15.698 44.036 24.837 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 15.027 43.117 25.628 0.00 0.00 0.110 A ATOM 6 C UNL d 1 12.748 43.547 23.367 0.00 0.00 0.046 C ATOM 7 C UNL d 1 14.288 41.714 22.615 0.00 0.00 0.046 C ATOM 8 C UNL d 1 16.656 44.878 25.376 0.00 0.00 0.010 A ATOM 9 C UNL d 1 15.282 43.013 26.985 0.00 0.00 0.114 A ATOM 10 C UNL d 1 16.936 44.775 26.740 0.00 0.00 0.003 A ATOM 11 C UNL d 1 16.262 43.838 27.542 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 14.589 42.022 27.710 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 13.262 42.191 28.084 0.00 0.00 0.365 C ATOM 14 O UNL d 1 12.807 43.112 28.752 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 12.434 41.197 27.639 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 12.785 40.076 26.803 0.00 0.00 0.151 C ATOM 17 H UNL d 1 11.471 41.314 27.926 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -4.7 2.045 2.202 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 13.516 43.121 25.314 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 13.603 41.773 24.770 0.00 0.00 0.065 C ATOM 3 C UNL d 1 15.001 41.188 25.076 0.00 0.00 0.079 C ATOM 4 C UNL d 1 15.690 42.398 25.577 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 14.791 43.446 25.698 0.00 0.00 0.110 A ATOM 6 C UNL d 1 13.354 41.868 23.261 0.00 0.00 0.046 C ATOM 7 C UNL d 1 12.501 40.941 25.431 0.00 0.00 0.046 C ATOM 8 C UNL d 1 17.017 42.549 25.946 0.00 0.00 0.010 A ATOM 9 C UNL d 1 15.186 44.682 26.181 0.00 0.00 0.114 A ATOM 10 C UNL d 1 17.427 43.785 26.449 0.00 0.00 0.003 A ATOM 11 C UNL d 1 16.516 44.846 26.578 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 14.201 45.681 26.313 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 13.862 46.513 25.253 0.00 0.00 0.365 C ATOM 14 O UNL d 1 14.246 46.406 24.094 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 13.018 47.532 25.602 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 12.428 47.775 26.894 0.00 0.00 0.151 C ATOM 17 H UNL d 1 12.784 48.145 24.831 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -4.5 3.035 5.119 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 14.459 45.446 25.139 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 13.794 46.618 24.587 0.00 0.00 0.065 C ATOM 3 C UNL d 1 12.963 47.303 25.696 0.00 0.00 0.079 C ATOM 4 C UNL d 1 13.046 46.279 26.761 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 13.915 45.267 26.385 0.00 0.00 0.110 A ATOM 6 C UNL d 1 12.903 46.142 23.435 0.00 0.00 0.046 C ATOM 7 C UNL d 1 14.882 47.553 24.055 0.00 0.00 0.046 C ATOM 8 C UNL d 1 12.428 46.266 28.000 0.00 0.00 0.010 A ATOM 9 C UNL d 1 14.189 44.203 27.228 0.00 0.00 0.114 A ATOM 10 C UNL d 1 12.706 45.208 28.868 0.00 0.00 0.003 A ATOM 11 C UNL d 1 13.593 44.185 28.491 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 15.118 43.238 26.787 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 16.460 43.550 26.606 0.00 0.00 0.365 C ATOM 14 O UNL d 1 17.218 44.015 27.449 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 16.918 43.293 25.342 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 16.187 42.700 24.252 0.00 0.00 0.151 C ATOM 17 H UNL d 1 17.891 43.534 25.209 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL