MODEL 1 REMARK VINA RESULT: -6.4 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 -6.705 -1.634 0.781 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -6.750 -1.777 -0.668 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -7.286 -3.183 -1.025 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -7.270 -3.820 0.311 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -6.946 -2.886 1.283 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -5.327 -1.572 -1.196 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -7.672 -0.682 -1.208 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -7.567 -5.130 0.649 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -6.897 -3.230 2.623 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -7.538 -5.488 1.998 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -7.216 -4.541 2.986 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -6.602 -2.212 3.552 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -6.675 -2.433 4.922 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -5.922 -3.137 5.584 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -7.709 -1.777 5.532 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -8.649 -0.871 4.922 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -7.768 -1.952 6.526 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -6.2 2.777 5.261 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 -6.467 -3.916 1.009 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -7.425 -4.035 2.099 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -8.650 -3.139 1.802 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -8.146 -2.380 0.636 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -6.917 -2.878 0.234 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -6.715 -3.601 3.386 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -7.829 -5.508 2.195 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -8.757 -1.346 -0.053 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -6.250 -2.355 -0.861 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -8.105 -0.817 -1.169 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -6.861 -1.326 -1.581 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -5.025 -2.947 -1.229 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -3.844 -2.216 -1.257 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -3.599 -1.259 -1.981 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -2.901 -2.660 -0.370 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -3.037 -3.727 0.589 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -2.037 -2.136 -0.403 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -6.2 2.070 3.880 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 -6.212 -3.639 -0.323 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -5.149 -3.547 -1.313 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -5.224 -2.172 -2.016 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -6.523 -1.683 -1.505 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -7.018 -2.553 -0.545 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -5.347 -4.695 -2.309 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -3.819 -3.718 -0.575 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -7.202 -0.521 -1.834 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -8.211 -2.298 0.110 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -8.399 -0.243 -1.170 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -8.898 -1.120 -0.193 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -8.622 -3.210 1.103 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -8.142 -3.134 2.405 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -8.144 -2.141 3.122 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -7.627 -4.313 2.871 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -7.595 -5.582 2.189 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -7.265 -4.251 3.813 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -6.1 2.918 5.252 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 -6.921 -3.457 0.688 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -8.223 -3.140 1.257 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -8.933 -2.100 0.360 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -7.823 -1.730 -0.545 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -6.724 -2.543 -0.314 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -7.987 -2.592 2.669 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -9.022 -4.444 1.329 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -7.802 -0.766 -1.540 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -5.564 -2.416 -1.059 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -6.644 -0.636 -2.311 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -5.532 -1.464 -2.082 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -4.509 -3.310 -0.789 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -4.566 -4.642 -1.180 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -4.787 -5.058 -2.311 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -4.351 -5.525 -0.157 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -4.025 -5.214 1.212 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -4.408 -6.494 -0.441 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -6.1 2.463 3.270 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 -5.263 -3.359 -0.066 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -5.609 -3.024 -1.440 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -7.085 -2.566 -1.497 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -7.527 -2.926 -0.131 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -6.447 -3.354 0.625 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -5.380 -4.277 -2.291 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -4.666 -1.906 -1.890 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -8.794 -2.837 0.420 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -6.596 -3.718 1.952 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -8.958 -3.186 1.762 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -7.863 -3.614 2.532 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -5.440 -4.100 2.663 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -5.396 -5.277 3.401 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -5.990 -5.499 4.449 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -4.592 -6.239 2.854 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -3.868 -6.170 1.610 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -4.550 -7.089 3.401 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -6.0 2.227 3.758 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 -5.426 -2.790 0.312 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -4.441 -3.092 -0.717 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -4.687 -2.181 -1.942 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -5.990 -1.587 -1.572 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -6.340 -1.962 -0.285 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -4.596 -4.573 -1.082 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -3.057 -2.844 -0.113 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -6.792 -0.732 -2.311 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -7.507 -1.507 0.306 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -7.965 -0.252 -1.723 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -8.318 -0.627 -0.415 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -7.768 -1.901 1.633 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -7.433 -1.092 2.712 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -7.702 0.097 2.839 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -6.734 -1.742 3.692 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -6.382 -3.139 3.733 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -6.478 -1.147 4.469 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -6.0 2.181 2.709 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 -5.231 -3.311 -0.094 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -5.646 -3.065 -1.468 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -7.152 -2.718 -1.492 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -7.522 -3.045 -0.097 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -6.389 -3.359 0.638 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -5.354 -4.337 -2.272 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -4.803 -1.904 -2.000 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -8.774 -3.021 0.495 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -6.468 -3.670 1.985 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -8.867 -3.318 1.857 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -7.719 -3.630 2.604 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -5.264 -3.936 2.669 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -5.097 -5.089 3.425 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -5.016 -6.234 2.996 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -5.026 -4.858 4.772 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -5.047 -3.583 5.442 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -4.919 -5.701 5.321 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -6.0 2.132 3.236 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 -5.516 -3.377 0.648 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -5.918 -2.743 -0.600 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -6.619 -1.401 -0.288 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -6.769 -1.515 1.180 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -6.113 -2.646 1.642 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -6.859 -3.710 -1.325 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -4.651 -2.524 -1.430 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -7.405 -0.651 2.055 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -6.079 -2.958 2.990 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -7.366 -0.944 3.420 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -6.696 -2.086 3.890 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -5.354 -4.102 3.382 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -5.960 -5.147 4.067 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -6.875 -5.851 3.656 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -5.443 -5.360 5.316 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -4.339 -4.670 5.933 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -5.896 -6.112 5.818 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -6.0 2.034 3.673 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 -6.496 -3.460 0.466 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -5.912 -4.249 -0.609 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -5.917 -3.418 -1.913 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -6.756 -2.273 -1.494 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -7.035 -2.355 -0.139 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -6.752 -5.522 -0.755 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -4.484 -4.609 -0.190 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -7.205 -1.206 -2.254 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -7.780 -1.380 0.503 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -7.945 -0.207 -1.618 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -8.223 -0.284 -0.243 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -7.983 -1.515 1.891 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -7.144 -0.900 2.812 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -6.884 0.297 2.871 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -6.581 -1.766 3.708 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -6.815 -3.184 3.818 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -5.959 -1.318 4.368 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL