MODEL 1 REMARK VINA RESULT: -5.9 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 -5.287 -1.068 0.894 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -6.067 -1.091 2.123 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -5.109 -1.127 3.336 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -3.822 -1.372 2.649 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -3.993 -1.313 1.274 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -6.960 -2.336 2.079 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -6.932 0.172 2.140 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -2.572 -1.588 3.204 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -2.926 -1.477 0.408 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -1.482 -1.740 2.343 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -1.653 -1.674 0.950 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -3.177 -1.360 -0.974 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -3.292 -2.479 -1.790 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -2.491 -3.401 -1.874 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -4.430 -2.490 -2.551 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -5.499 -1.524 -2.538 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -4.504 -3.298 -3.154 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -5.8 2.204 3.389 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 -4.723 -1.255 1.070 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -3.922 -0.676 2.139 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -3.700 -1.736 3.242 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -4.635 -2.789 2.789 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -5.167 -2.459 1.552 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -4.683 0.540 2.677 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -2.592 -0.231 1.525 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -4.960 -3.984 3.410 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -6.047 -3.303 0.898 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -5.835 -4.854 2.756 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -6.369 -4.523 1.499 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -6.508 -2.913 -0.375 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -6.380 -3.744 -1.482 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -7.173 -4.608 -1.837 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -5.236 -3.530 -2.201 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -4.228 -2.528 -1.961 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -5.138 -4.147 -2.996 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -5.8 2.039 4.056 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 -3.900 -2.126 1.082 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -2.580 -1.828 1.621 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -2.516 -2.286 3.096 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -3.942 -2.599 3.339 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -4.662 -2.500 2.158 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -2.363 -0.316 1.496 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -1.556 -2.576 0.765 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -4.554 -2.990 4.518 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -6.017 -2.778 2.116 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -5.918 -3.288 4.488 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -6.648 -3.195 3.291 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -6.666 -2.695 0.867 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -7.013 -1.472 0.307 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -7.243 -0.434 0.915 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -7.092 -1.495 -1.059 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -6.803 -2.604 -1.932 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -7.359 -0.607 -1.463 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -5.7 2.022 3.941 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 -3.595 -2.637 0.746 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -2.379 -2.001 1.233 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -2.754 -0.879 2.228 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -4.218 -0.822 2.024 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -4.626 -1.849 1.187 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -1.633 -1.443 0.016 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -1.537 -3.083 1.913 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -5.136 0.054 2.579 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -5.961 -2.031 0.867 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -6.488 -0.125 2.278 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -6.903 -1.170 1.435 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -6.296 -3.125 0.045 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -6.562 -2.962 -1.309 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -6.599 -1.900 -1.920 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -6.802 -4.137 -1.968 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -6.745 -5.471 -1.425 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -7.010 -4.015 -2.950 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -5.7 2.993 4.812 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 -3.982 -2.601 2.123 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -2.573 -2.585 1.756 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -1.867 -3.806 2.388 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -2.935 -4.293 3.289 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -4.103 -3.576 3.079 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -1.979 -1.269 2.268 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -2.498 -2.634 0.228 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -2.889 -5.331 4.204 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -5.261 -3.865 3.780 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -4.054 -5.644 4.909 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -5.240 -4.924 4.692 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -6.417 -3.118 3.476 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -7.119 -3.314 2.293 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -7.601 -4.370 1.901 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -7.248 -2.182 1.535 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -6.796 -0.854 1.865 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -7.746 -2.331 0.668 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -5.6 2.594 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 -4.661 -4.423 2.614 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -4.226 -4.152 3.977 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -4.857 -2.827 4.461 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -5.427 -2.326 3.191 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -5.293 -3.281 2.195 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -2.695 -4.070 3.963 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -4.678 -5.329 4.845 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -6.064 -1.121 2.944 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -5.779 -3.063 0.918 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -6.574 -0.892 1.664 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -6.445 -1.862 0.655 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -5.640 -4.102 -0.024 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -6.026 -3.939 -1.350 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -7.142 -4.145 -1.812 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -5.017 -3.508 -2.167 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -3.670 -3.166 -1.786 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -5.296 -3.405 -3.134 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -5.6 1.693 2.256 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 -4.671 -2.361 1.566 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -5.907 -2.601 2.296 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -5.621 -2.551 3.815 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -4.142 -2.522 3.805 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -3.674 -2.402 2.506 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -6.433 -3.977 1.873 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -6.901 -1.512 1.885 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -3.268 -2.553 4.879 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -2.319 -2.320 2.233 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -1.899 -2.456 4.622 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -1.423 -2.328 3.306 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -1.928 -2.157 0.889 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -2.461 -1.150 0.093 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -2.430 0.052 0.326 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -3.070 -1.611 -1.042 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -3.151 -2.975 -1.498 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -3.470 -0.877 -1.612 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -5.6 2.007 2.434 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 -5.369 -3.112 2.270 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -5.028 -3.682 3.565 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -3.655 -3.134 4.018 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -3.216 -2.459 2.776 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -4.236 -2.473 1.838 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -4.995 -5.206 3.403 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -6.132 -3.284 4.547 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -2.010 -1.834 2.511 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -4.084 -1.873 0.599 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -1.846 -1.210 1.272 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -2.881 -1.218 0.322 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -5.184 -1.895 -0.281 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -5.038 -2.237 -1.620 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -4.639 -1.505 -2.517 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -5.393 -3.529 -1.899 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -5.827 -4.537 -0.966 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -5.300 -3.771 -2.877 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -5.6 1.477 1.815 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 -5.472 -1.726 0.775 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -5.707 -1.181 2.105 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -4.414 -0.505 2.616 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -3.454 -0.955 1.584 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -4.120 -1.627 0.570 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -6.125 -2.344 3.012 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -6.850 -0.170 1.990 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -2.087 -0.745 1.523 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -3.444 -2.120 -0.533 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -1.393 -1.223 0.409 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -2.067 -1.898 -0.622 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -4.201 -2.753 -1.539 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -5.272 -2.114 -2.154 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -5.236 -1.038 -2.739 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -6.451 -2.801 -2.058 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -6.662 -4.095 -1.460 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -7.231 -2.327 -2.494 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL