MODEL 1 REMARK VINA RESULT: -6.7 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 -19.287 20.344 -24.342 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -20.711 20.230 -24.622 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -20.926 20.158 -26.152 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -19.565 20.492 -26.627 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -18.690 20.570 -25.555 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -21.399 21.459 -24.019 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -21.213 18.958 -23.934 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -19.122 20.670 -27.927 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -17.344 20.838 -25.743 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -17.764 20.926 -28.133 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -16.874 20.998 -27.048 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -16.513 20.857 -24.604 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -15.778 19.742 -24.222 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -16.207 18.605 -24.073 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -14.453 20.006 -24.000 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -13.772 21.263 -24.179 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -13.923 19.196 -23.708 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -6.3 2.077 4.815 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 -15.739 21.414 -25.242 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -14.443 21.181 -25.864 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -14.644 20.895 -27.370 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -16.116 20.750 -27.418 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -16.669 21.069 -26.188 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -13.797 19.989 -25.150 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -13.599 22.440 -25.649 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -16.917 20.403 -28.493 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -18.038 21.043 -25.985 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -18.301 20.387 -28.309 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -18.864 20.716 -27.064 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -18.523 21.423 -24.717 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -18.933 20.480 -23.783 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -18.220 19.654 -23.224 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -20.272 20.527 -23.505 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -21.239 21.460 -24.023 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -20.570 19.830 -22.836 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -6.3 2.685 4.141 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 -18.514 20.373 -26.328 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -19.291 20.230 -25.105 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -18.329 20.121 -23.900 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -17.037 19.967 -24.605 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -17.213 20.132 -25.969 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -20.150 18.970 -25.249 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -20.188 21.465 -24.985 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -15.780 19.739 -24.069 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -16.145 20.066 -26.847 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -14.690 19.686 -24.940 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -14.866 19.860 -26.323 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -16.403 20.288 -28.215 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -15.596 21.119 -28.982 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -14.966 22.091 -28.581 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -15.544 20.769 -30.304 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -16.172 19.635 -30.932 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -14.968 21.385 -30.862 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -6.3 2.830 4.992 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 -17.352 20.229 -26.063 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -16.858 20.394 -24.704 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -18.054 20.418 -23.725 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -19.179 20.507 -24.683 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -18.712 20.381 -25.982 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -16.071 21.708 -24.656 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -15.927 19.215 -24.409 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -20.531 20.644 -24.419 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -19.577 20.399 -27.063 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -21.418 20.648 -25.498 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -20.947 20.515 -26.815 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -19.027 20.222 -28.348 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -18.576 21.300 -29.101 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -17.540 21.929 -28.920 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -19.414 21.644 -30.126 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -20.635 20.985 -30.515 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -19.091 22.438 -30.663 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -6.2 2.101 4.676 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 -16.693 20.674 -24.590 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -15.270 20.965 -24.693 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -14.975 21.585 -26.078 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -16.272 21.359 -26.752 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -17.198 20.855 -25.852 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -14.515 19.646 -24.498 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -14.920 21.940 -23.566 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -16.624 21.625 -28.065 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -18.502 20.590 -26.233 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -17.940 21.377 -28.460 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -18.881 20.872 -27.548 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -19.392 20.119 -25.246 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -19.950 18.849 -25.316 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -19.706 17.994 -26.159 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -20.853 18.589 -24.321 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -21.217 19.450 -23.224 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -21.268 17.669 -24.383 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -6.2 2.977 4.265 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 -18.049 20.614 -26.632 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -18.750 20.156 -25.441 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -17.724 19.888 -24.315 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -16.461 19.995 -25.078 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -16.717 20.420 -26.372 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -19.513 18.881 -25.816 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -19.736 21.256 -25.039 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -15.165 19.775 -24.641 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -15.690 20.629 -27.278 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -14.118 19.997 -25.538 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -14.375 20.434 -26.849 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -16.032 21.103 -28.560 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -16.334 20.232 -29.601 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -17.292 19.470 -29.655 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -15.435 20.274 -30.632 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -14.292 21.142 -30.759 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -15.649 19.629 -31.380 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -6.2 2.814 4.477 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 -17.668 21.261 -26.653 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -18.438 20.770 -25.519 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -17.606 20.936 -24.226 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -16.293 21.302 -24.802 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -16.403 21.481 -26.172 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -18.765 19.297 -25.787 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -19.729 21.589 -25.453 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -15.089 21.508 -24.150 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -15.315 21.861 -26.939 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -13.985 21.906 -24.907 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -14.097 22.095 -26.295 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -15.522 22.064 -28.318 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -14.779 21.381 -29.273 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -13.590 21.542 -29.520 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -15.503 20.455 -29.975 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -16.885 20.098 -29.781 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -14.963 19.970 -30.679 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -6.1 3.089 4.469 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 -17.950 21.104 -26.888 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -18.422 20.862 -25.532 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -17.328 21.290 -24.527 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -16.196 21.524 -25.450 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -16.620 21.415 -26.765 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -18.735 19.366 -25.414 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -19.700 21.681 -25.340 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -14.886 21.856 -25.147 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -15.750 21.623 -27.822 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -14.000 22.085 -26.202 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -14.430 21.981 -27.536 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -16.271 21.535 -29.129 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -16.360 20.320 -29.796 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -17.180 19.434 -29.585 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -15.413 20.155 -30.769 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -14.415 21.108 -31.187 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -15.471 19.264 -31.243 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -6.1 1.252 1.252 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 -18.957 19.879 -24.398 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -20.373 20.064 -24.684 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -20.583 20.103 -26.216 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -19.178 20.179 -26.674 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -18.315 20.033 -25.599 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -20.808 21.377 -24.027 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -21.125 18.889 -24.055 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -18.695 20.322 -27.964 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -16.941 20.036 -25.773 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -17.311 20.311 -28.157 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -16.436 20.156 -27.069 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -16.135 19.839 -24.634 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -14.883 20.431 -24.517 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -13.802 19.888 -24.712 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -14.929 21.746 -24.144 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -16.104 22.553 -23.929 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -14.016 22.170 -24.046 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL