MODEL 1 REMARK VINA RESULT: -6.0 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 10.131 -16.406 6.406 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 9.724 -17.781 6.148 0.00 0.00 0.065 C ATOM 3 C UNL d 1 9.527 -17.977 4.627 0.00 0.00 0.079 C ATOM 4 C UNL d 1 9.613 -16.574 4.165 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 9.969 -15.745 5.217 0.00 0.00 0.110 A ATOM 6 C UNL d 1 8.422 -18.027 6.917 0.00 0.00 0.046 C ATOM 7 C UNL d 1 10.830 -18.694 6.684 0.00 0.00 0.046 C ATOM 8 C UNL d 1 9.432 -16.071 2.888 0.00 0.00 0.010 A ATOM 9 C UNL d 1 10.146 -14.384 5.032 0.00 0.00 0.114 A ATOM 10 C UNL d 1 9.622 -14.703 2.682 0.00 0.00 0.003 A ATOM 11 C UNL d 1 9.990 -13.862 3.746 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 10.550 -13.617 6.144 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 9.648 -12.839 6.857 0.00 0.00 0.365 C ATOM 14 O UNL d 1 8.490 -13.135 7.130 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 10.159 -11.637 7.264 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 11.504 -11.153 7.082 0.00 0.00 0.151 C ATOM 17 H UNL d 1 9.495 -11.066 7.771 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -5.6 2.928 4.752 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 9.188 -15.995 6.200 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 9.796 -14.846 6.856 0.00 0.00 0.065 C ATOM 3 C UNL d 1 10.080 -13.750 5.804 0.00 0.00 0.079 C ATOM 4 C UNL d 1 9.815 -14.502 4.558 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 9.302 -15.755 4.855 0.00 0.00 0.110 A ATOM 6 C UNL d 1 11.088 -15.328 7.524 0.00 0.00 0.046 C ATOM 7 C UNL d 1 8.811 -14.351 7.917 0.00 0.00 0.046 C ATOM 8 C UNL d 1 9.974 -14.088 3.246 0.00 0.00 0.010 A ATOM 9 C UNL d 1 8.941 -16.642 3.855 0.00 0.00 0.114 A ATOM 10 C UNL d 1 9.599 -14.965 2.225 0.00 0.00 0.003 A ATOM 11 C UNL d 1 9.073 -16.233 2.525 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 8.388 -17.879 4.241 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 7.157 -18.308 3.760 0.00 0.00 0.365 C ATOM 14 O UNL d 1 6.914 -18.681 2.618 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 6.161 -18.285 4.697 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 6.279 -17.931 6.089 0.00 0.00 0.151 C ATOM 17 H UNL d 1 5.263 -18.583 4.340 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -5.4 2.497 4.358 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 9.121 -15.518 6.479 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 9.905 -14.365 6.897 0.00 0.00 0.065 C ATOM 3 C UNL d 1 10.260 -13.512 5.657 0.00 0.00 0.079 C ATOM 4 C UNL d 1 9.829 -14.426 4.575 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 9.184 -15.530 5.110 0.00 0.00 0.110 A ATOM 6 C UNL d 1 11.165 -14.892 7.592 0.00 0.00 0.046 C ATOM 7 C UNL d 1 9.054 -13.568 7.889 0.00 0.00 0.046 C ATOM 8 C UNL d 1 9.959 -14.268 3.206 0.00 0.00 0.010 A ATOM 9 C UNL d 1 8.655 -16.519 4.297 0.00 0.00 0.114 A ATOM 10 C UNL d 1 9.418 -15.249 2.372 0.00 0.00 0.003 A ATOM 11 C UNL d 1 8.758 -16.365 2.912 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 7.977 -17.587 4.918 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 6.876 -17.371 5.738 0.00 0.00 0.365 C ATOM 14 O UNL d 1 5.855 -16.764 5.437 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 7.008 -17.909 6.989 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 8.107 -18.694 7.491 0.00 0.00 0.151 C ATOM 17 H UNL d 1 6.212 -17.737 7.588 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -5.3 1.520 1.937 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 8.570 -16.363 5.884 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 7.628 -17.344 5.363 0.00 0.00 0.065 C ATOM 3 C UNL d 1 7.749 -17.402 3.823 0.00 0.00 0.079 C ATOM 4 C UNL d 1 8.617 -16.228 3.582 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 9.053 -15.699 4.786 0.00 0.00 0.110 A ATOM 6 C UNL d 1 6.224 -16.910 5.797 0.00 0.00 0.046 C ATOM 7 C UNL d 1 7.977 -18.694 5.995 0.00 0.00 0.046 C ATOM 8 C UNL d 1 9.031 -15.691 2.374 0.00 0.00 0.010 A ATOM 9 C UNL d 1 9.908 -14.610 4.828 0.00 0.00 0.114 A ATOM 10 C UNL d 1 9.905 -14.602 2.399 0.00 0.00 0.003 A ATOM 11 C UNL d 1 10.354 -14.069 3.619 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 10.339 -14.161 6.092 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 10.370 -12.809 6.411 0.00 0.00 0.365 C ATOM 14 O UNL d 1 11.300 -12.036 6.210 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 9.225 -12.358 7.010 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 8.023 -13.108 7.271 0.00 0.00 0.151 C ATOM 17 H UNL d 1 9.256 -11.377 7.254 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -4.9 2.489 4.971 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 10.029 -13.217 5.777 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 10.469 -12.638 7.038 0.00 0.00 0.065 C ATOM 3 C UNL d 1 11.094 -13.745 7.918 0.00 0.00 0.079 C ATOM 4 C UNL d 1 10.721 -14.946 7.138 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 10.136 -14.574 5.937 0.00 0.00 0.110 A ATOM 6 C UNL d 1 9.240 -12.016 7.712 0.00 0.00 0.046 C ATOM 7 C UNL d 1 11.493 -11.549 6.710 0.00 0.00 0.046 C ATOM 8 C UNL d 1 10.926 -16.279 7.450 0.00 0.00 0.010 A ATOM 9 C UNL d 1 9.727 -15.520 5.012 0.00 0.00 0.114 A ATOM 10 C UNL d 1 10.534 -17.245 6.521 0.00 0.00 0.003 A ATOM 11 C UNL d 1 9.947 -16.870 5.300 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 9.181 -15.058 3.798 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 8.836 -15.934 2.776 0.00 0.00 0.365 C ATOM 14 O UNL d 1 8.070 -16.886 2.863 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 9.447 -15.656 1.583 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 10.326 -14.553 1.288 0.00 0.00 0.151 C ATOM 17 H UNL d 1 9.205 -16.304 0.845 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -4.6 1.707 3.184 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 8.300 -16.034 5.640 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 7.829 -17.293 5.079 0.00 0.00 0.065 C ATOM 3 C UNL d 1 8.576 -18.465 5.756 0.00 0.00 0.079 C ATOM 4 C UNL d 1 9.616 -17.721 6.501 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 9.393 -16.357 6.402 0.00 0.00 0.110 A ATOM 6 C UNL d 1 8.099 -17.255 3.571 0.00 0.00 0.046 C ATOM 7 C UNL d 1 6.323 -17.374 5.340 0.00 0.00 0.046 C ATOM 8 C UNL d 1 10.666 -18.220 7.254 0.00 0.00 0.010 A ATOM 9 C UNL d 1 10.215 -15.444 7.042 0.00 0.00 0.114 A ATOM 10 C UNL d 1 11.494 -17.313 7.918 0.00 0.00 0.003 A ATOM 11 C UNL d 1 11.265 -15.930 7.824 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 9.893 -14.077 6.926 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 10.460 -13.277 5.941 0.00 0.00 0.365 C ATOM 14 O UNL d 1 10.344 -13.425 4.730 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 11.210 -12.245 6.434 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 11.408 -11.891 7.817 0.00 0.00 0.151 C ATOM 17 H UNL d 1 11.633 -11.674 5.714 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -4.5 1.850 3.261 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 9.810 -14.726 4.788 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 9.173 -15.885 4.180 0.00 0.00 0.065 C ATOM 3 C UNL d 1 7.713 -15.985 4.679 0.00 0.00 0.079 C ATOM 4 C UNL d 1 7.730 -14.967 5.753 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 8.937 -14.287 5.750 0.00 0.00 0.110 A ATOM 6 C UNL d 1 9.986 -17.121 4.581 0.00 0.00 0.046 C ATOM 7 C UNL d 1 9.226 -15.694 2.663 0.00 0.00 0.046 C ATOM 8 C UNL d 1 6.724 -14.634 6.645 0.00 0.00 0.010 A ATOM 9 C UNL d 1 9.187 -13.259 6.642 0.00 0.00 0.114 A ATOM 10 C UNL d 1 6.956 -13.588 7.542 0.00 0.00 0.003 A ATOM 11 C UNL d 1 8.177 -12.893 7.535 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 10.424 -12.590 6.545 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 11.471 -12.864 7.416 0.00 0.00 0.365 C ATOM 14 O UNL d 1 11.732 -13.951 7.918 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 12.246 -11.775 7.706 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 12.119 -10.444 7.167 0.00 0.00 0.151 C ATOM 17 H UNL d 1 12.998 -11.974 8.352 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -4.4 2.042 3.532 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 8.194 -16.277 5.334 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 8.246 -17.257 4.258 0.00 0.00 0.065 C ATOM 3 C UNL d 1 9.346 -18.298 4.567 0.00 0.00 0.079 C ATOM 4 C UNL d 1 10.005 -17.651 5.723 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 9.297 -16.524 6.110 0.00 0.00 0.110 A ATOM 6 C UNL d 1 8.543 -16.499 2.959 0.00 0.00 0.046 C ATOM 7 C UNL d 1 6.868 -17.918 4.174 0.00 0.00 0.046 C ATOM 8 C UNL d 1 11.134 -18.057 6.415 0.00 0.00 0.010 A ATOM 9 C UNL d 1 9.695 -15.759 7.193 0.00 0.00 0.114 A ATOM 10 C UNL d 1 11.540 -17.305 7.520 0.00 0.00 0.003 A ATOM 11 C UNL d 1 10.818 -16.167 7.917 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 8.895 -14.655 7.547 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 8.617 -13.638 6.642 0.00 0.00 0.365 C ATOM 14 O UNL d 1 9.439 -12.966 6.030 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 7.279 -13.410 6.463 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 6.184 -14.136 7.054 0.00 0.00 0.151 C ATOM 17 H UNL d 1 7.080 -12.660 5.815 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -4.4 2.933 5.376 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 8.669 -16.111 4.679 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 9.190 -14.757 4.559 0.00 0.00 0.065 C ATOM 3 C UNL d 1 10.395 -14.587 5.513 0.00 0.00 0.079 C ATOM 4 C UNL d 1 10.293 -15.841 6.293 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 9.308 -16.658 5.761 0.00 0.00 0.110 A ATOM 6 C UNL d 1 8.054 -13.793 4.917 0.00 0.00 0.046 C ATOM 7 C UNL d 1 9.608 -14.554 3.101 0.00 0.00 0.046 C ATOM 8 C UNL d 1 11.053 -16.250 7.376 0.00 0.00 0.010 A ATOM 9 C UNL d 1 9.042 -17.907 6.296 0.00 0.00 0.114 A ATOM 10 C UNL d 1 10.807 -17.514 7.918 0.00 0.00 0.003 A ATOM 11 C UNL d 1 9.814 -18.346 7.375 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 8.054 -18.693 5.669 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 6.732 -18.274 5.591 0.00 0.00 0.365 C ATOM 14 O UNL d 1 6.036 -17.889 6.523 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 6.213 -18.323 4.326 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 6.898 -18.693 3.114 0.00 0.00 0.151 C ATOM 17 H UNL d 1 5.246 -18.031 4.275 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL