MODEL 1 REMARK VINA RESULT: -3.5 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 -3.449 -17.282 4.958 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -2.220 -17.512 5.704 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -2.028 -16.376 6.735 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -3.087 -15.439 6.297 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -3.857 -16.019 5.301 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -1.068 -17.551 4.695 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -2.354 -18.870 6.398 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -3.377 -14.174 6.780 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -4.936 -15.353 4.746 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -4.472 -13.496 6.241 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -5.258 -14.085 5.236 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -5.694 -16.029 3.769 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -6.044 -15.420 2.569 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -7.146 -14.971 2.278 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -5.018 -15.350 1.667 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -3.654 -15.774 1.861 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -5.280 -14.920 0.790 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -3.4 1.641 2.003 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 -2.946 -17.151 5.146 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -1.957 -17.903 5.907 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -1.128 -16.926 6.771 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -1.584 -15.631 6.219 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -2.618 -15.832 5.318 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -1.073 -18.648 4.902 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -2.716 -18.905 6.780 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -1.143 -14.355 6.528 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -3.240 -14.768 4.687 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -1.771 -13.270 5.911 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -2.824 -13.472 5.002 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -4.311 -15.055 3.818 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -4.121 -15.764 2.638 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -3.303 -15.510 1.762 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -4.961 -16.836 2.498 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -5.937 -17.309 3.446 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -4.830 -17.341 1.632 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -3.1 0.999 1.343 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 -3.470 -17.274 5.259 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -2.155 -17.463 5.856 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -1.821 -16.247 6.750 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -2.922 -15.332 6.375 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -3.821 -15.980 5.542 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -1.146 -17.609 4.711 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -2.205 -18.754 6.676 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -3.137 -14.025 6.780 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -4.959 -15.344 5.078 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -4.289 -13.375 6.332 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -5.205 -14.033 5.494 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -5.844 -16.087 4.271 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -5.537 -16.400 2.952 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -4.769 -17.277 2.575 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -6.184 -15.618 2.035 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -7.156 -14.587 2.298 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -5.947 -15.838 1.077 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -3.1 1.660 3.501 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 -4.897 -15.197 4.562 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -4.875 -14.590 5.885 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -3.428 -14.609 6.430 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -2.776 -15.475 5.424 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -3.659 -15.759 4.393 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -5.819 -15.400 6.780 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -5.392 -13.157 5.741 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -1.474 -15.945 5.399 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -3.275 -16.529 3.308 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -1.067 -16.711 4.304 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -1.958 -16.993 3.255 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -4.218 -16.734 2.281 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -5.068 -15.718 1.860 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -4.758 -14.749 1.177 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -6.360 -15.870 2.284 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -6.908 -16.967 3.041 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -6.973 -15.122 1.989 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -3.0 2.688 4.856 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 -3.531 -17.066 3.838 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -4.180 -15.885 3.286 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -3.532 -14.617 3.888 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -2.699 -15.224 4.950 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -2.735 -16.607 4.856 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -5.669 -15.972 3.637 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -3.997 -15.930 1.767 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -1.925 -14.594 5.909 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -2.008 -17.407 5.721 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -1.173 -15.387 6.780 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -1.204 -16.788 6.681 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -2.066 -18.802 5.530 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -2.887 -19.610 6.308 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -3.995 -19.315 6.741 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -2.349 -20.837 6.585 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -1.094 -21.367 6.115 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -2.943 -21.416 7.163 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -2.9 1.980 4.205 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 -3.860 -16.469 3.713 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -5.136 -16.337 3.025 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -5.912 -15.137 3.614 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -5.072 -14.831 4.793 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -3.926 -15.610 4.780 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -5.903 -17.650 3.222 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -4.835 -16.125 1.539 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -5.287 -13.893 5.789 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -2.960 -15.487 5.764 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -4.314 -13.745 6.780 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -3.148 -14.529 6.764 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -1.804 -16.285 5.653 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -1.861 -17.669 5.769 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -2.218 -18.300 6.757 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -1.466 -18.333 4.640 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -1.072 -17.755 3.380 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -1.495 -19.339 4.733 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -2.4 2.820 5.347 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 -3.169 -16.101 6.153 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -3.675 -14.859 5.586 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -3.416 -14.851 4.062 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -2.536 -16.034 3.937 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -2.450 -16.698 5.150 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -2.948 -13.704 6.283 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -5.174 -14.794 5.891 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -1.889 -16.516 2.811 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -1.709 -17.860 5.285 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -1.150 -17.695 2.927 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -1.068 -18.374 4.155 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -1.709 -18.497 6.542 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -1.930 -19.864 6.664 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -1.072 -20.738 6.698 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -3.253 -20.202 6.748 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -4.383 -19.308 6.780 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -3.411 -21.198 6.822 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -2.4 2.089 4.356 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 -4.225 -17.082 3.841 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -5.309 -16.794 2.912 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -5.897 -15.400 3.229 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -5.221 -15.113 4.514 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -4.283 -16.096 4.792 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -6.362 -17.895 3.079 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -4.725 -16.838 1.498 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -5.392 -14.030 5.360 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -3.492 -16.036 5.927 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -4.591 -13.948 6.501 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -3.635 -14.939 6.780 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -2.533 -17.052 6.113 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -1.533 -17.289 5.178 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -1.068 -16.474 4.390 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -1.067 -18.576 5.184 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -1.458 -19.642 6.071 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -0.350 -18.749 4.493 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -1.7 1.705 3.168 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 -3.217 -14.692 5.137 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -1.976 -14.175 5.696 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -1.153 -15.346 6.281 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -2.153 -16.434 6.210 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -3.287 -16.000 5.542 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -2.347 -13.157 6.779 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -1.218 -13.480 4.562 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -2.048 -17.738 6.666 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -4.359 -16.847 5.317 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -3.114 -18.609 6.433 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -4.262 -18.172 5.750 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -5.457 -16.340 4.593 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -5.936 -16.978 3.455 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -6.852 -17.790 3.410 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -5.278 -16.627 2.308 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -4.223 -15.655 2.169 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -5.619 -17.104 1.485 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL