MODEL 1 REMARK VINA RESULT: -6.9 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 0.627 -7.561 6.850 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 1.802 -8.095 6.175 0.00 0.00 0.065 C ATOM 3 C UNL d 1 2.277 -7.087 5.103 0.00 0.00 0.079 C ATOM 4 C UNL d 1 1.139 -6.141 5.106 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 0.253 -6.460 6.123 0.00 0.00 0.110 A ATOM 6 C UNL d 1 1.402 -9.433 5.545 0.00 0.00 0.046 C ATOM 7 C UNL d 1 2.879 -8.318 7.239 0.00 0.00 0.046 C ATOM 8 C UNL d 1 0.925 -5.042 4.290 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -0.881 -5.701 6.355 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -0.207 -4.258 4.521 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -1.103 -4.576 5.556 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -1.708 -6.067 7.436 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -3.030 -6.450 7.244 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -3.417 -7.511 6.769 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -3.939 -5.507 7.640 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -3.664 -4.237 8.264 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -4.899 -5.782 7.485 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -6.2 2.591 5.158 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 -1.701 -4.964 6.293 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -2.644 -4.399 7.248 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -2.469 -2.864 7.290 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -1.229 -2.716 6.497 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -0.859 -3.937 5.955 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -2.352 -5.032 8.612 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -4.051 -4.783 6.783 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -0.500 -1.568 6.236 0.00 0.00 0.010 A ATOM 9 C UNL d 1 0.256 -4.056 5.142 0.00 0.00 0.114 A ATOM 10 C UNL d 1 0.618 -1.669 5.405 0.00 0.00 0.003 A ATOM 11 C UNL d 1 0.990 -2.904 4.849 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 0.538 -5.324 4.596 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 1.779 -5.927 4.761 0.00 0.00 0.365 C ATOM 14 O UNL d 1 2.825 -5.596 4.216 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 1.764 -6.989 5.624 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 0.645 -7.478 6.388 0.00 0.00 0.151 C ATOM 17 H UNL d 1 2.666 -7.435 5.731 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -5.7 2.460 5.020 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 -0.912 -5.417 5.602 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -1.769 -4.298 5.966 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -1.063 -2.973 5.596 0.00 0.00 0.079 C ATOM 4 C UNL d 1 0.287 -3.477 5.261 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 0.297 -4.863 5.272 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -2.032 -4.389 7.473 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -3.082 -4.457 5.195 0.00 0.00 0.046 C ATOM 8 C UNL d 1 1.421 -2.757 4.923 0.00 0.00 0.010 A ATOM 9 C UNL d 1 1.441 -5.578 4.957 0.00 0.00 0.114 A ATOM 10 C UNL d 1 2.578 -3.464 4.589 0.00 0.00 0.003 A ATOM 11 C UNL d 1 2.588 -4.869 4.593 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 1.355 -6.985 4.950 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 1.558 -7.732 6.104 0.00 0.00 0.365 C ATOM 14 O UNL d 1 1.121 -7.477 7.220 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 2.330 -8.844 5.910 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 2.877 -9.323 4.666 0.00 0.00 0.151 C ATOM 17 H UNL d 1 2.488 -9.378 6.755 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -5.5 2.675 3.907 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 1.650 -6.516 5.209 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 1.820 -7.772 5.927 0.00 0.00 0.065 C ATOM 3 C UNL d 1 0.462 -8.206 6.524 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -0.337 -6.985 6.281 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 0.390 -6.079 5.525 0.00 0.00 0.110 A ATOM 6 C UNL d 1 2.864 -7.537 7.024 0.00 0.00 0.046 C ATOM 7 C UNL d 1 2.339 -8.805 4.924 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -1.639 -6.712 6.667 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -0.153 -4.866 5.136 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -2.206 -5.499 6.269 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -1.473 -4.583 5.496 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 0.637 -4.021 4.332 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 1.695 -3.293 4.862 0.00 0.00 0.365 C ATOM 14 O UNL d 1 2.878 -3.610 4.838 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 1.314 -2.121 5.456 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -0.015 -1.569 5.526 0.00 0.00 0.151 C ATOM 17 H UNL d 1 2.085 -1.600 5.854 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -5.3 2.886 5.015 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 -1.402 -4.401 5.972 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -2.329 -5.116 6.837 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -1.660 -6.417 7.338 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -0.452 -6.439 6.484 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -0.363 -5.267 5.749 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -3.588 -5.416 6.017 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -2.674 -4.189 8.005 0.00 0.00 0.046 C ATOM 8 C UNL d 1 0.529 -7.413 6.396 0.00 0.00 0.010 A ATOM 9 C UNL d 1 0.701 -5.031 4.895 0.00 0.00 0.114 A ATOM 10 C UNL d 1 1.617 -7.182 5.551 0.00 0.00 0.003 A ATOM 11 C UNL d 1 1.711 -5.992 4.811 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 0.738 -3.795 4.218 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 1.705 -2.839 4.501 0.00 0.00 0.365 C ATOM 14 O UNL d 1 2.879 -2.868 4.151 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 1.241 -1.791 5.247 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -0.111 -1.568 5.695 0.00 0.00 0.151 C ATOM 17 H UNL d 1 1.950 -1.104 5.464 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -5.1 0.926 1.150 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 0.712 -7.576 6.714 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 1.925 -8.166 6.166 0.00 0.00 0.065 C ATOM 3 C UNL d 1 2.556 -7.186 5.150 0.00 0.00 0.079 C ATOM 4 C UNL d 1 1.468 -6.189 5.033 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 0.467 -6.463 5.952 0.00 0.00 0.110 A ATOM 6 C UNL d 1 1.533 -9.488 5.498 0.00 0.00 0.046 C ATOM 7 C UNL d 1 2.874 -8.432 7.338 0.00 0.00 0.046 C ATOM 8 C UNL d 1 1.391 -5.086 4.199 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -0.650 -5.652 6.063 0.00 0.00 0.114 A ATOM 10 C UNL d 1 0.278 -4.250 4.310 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -0.734 -4.522 5.246 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -1.601 -5.975 7.051 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -2.755 -5.221 7.225 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -3.136 -4.302 6.509 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -3.491 -5.585 8.319 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -3.224 -6.669 9.230 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -4.323 -5.025 8.451 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -4.9 2.408 5.365 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 -0.761 -3.604 6.015 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -1.299 -2.340 6.497 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -2.426 -2.621 7.518 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -2.592 -4.080 7.334 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -1.613 -4.570 6.484 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -1.825 -1.569 5.282 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -0.146 -1.570 7.146 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -3.521 -4.925 7.918 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -1.534 -5.918 6.179 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -3.445 -6.290 7.631 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -2.449 -6.790 6.775 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -0.484 -6.341 5.340 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 0.728 -6.783 5.858 0.00 0.00 0.365 C ATOM 14 O UNL d 1 0.877 -7.590 6.768 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 1.821 -6.223 5.256 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 1.832 -5.306 4.144 0.00 0.00 0.151 C ATOM 17 H UNL d 1 2.701 -6.535 5.645 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -4.9 1.950 4.085 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 -1.909 -3.429 6.985 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -1.210 -2.429 6.190 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -0.307 -3.140 5.155 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -0.400 -4.536 5.637 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -1.330 -4.628 6.662 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -0.385 -1.569 7.153 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -2.271 -1.570 5.498 0.00 0.00 0.046 C ATOM 8 C UNL d 1 0.261 -5.659 5.170 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -1.624 -5.841 7.261 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -0.036 -6.893 5.754 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -0.983 -6.989 6.787 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -2.612 -5.856 8.265 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -3.866 -6.413 8.044 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -4.096 -7.558 7.674 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -4.901 -5.549 8.276 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -4.817 -4.196 8.764 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -5.811 -5.953 8.100 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -4.7 2.745 4.757 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 -3.003 -5.322 6.608 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 -1.943 -4.663 5.858 0.00 0.00 0.065 C ATOM 3 C UNL d 1 -1.687 -3.262 6.461 0.00 0.00 0.079 C ATOM 4 C UNL d 1 -2.836 -3.158 7.387 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 -3.527 -4.359 7.430 0.00 0.00 0.110 A ATOM 6 C UNL d 1 -2.403 -4.567 4.399 0.00 0.00 0.046 C ATOM 7 C UNL d 1 -0.696 -5.544 5.957 0.00 0.00 0.046 C ATOM 8 C UNL d 1 -3.218 -2.085 8.175 0.00 0.00 0.010 A ATOM 9 C UNL d 1 -4.629 -4.526 8.251 0.00 0.00 0.114 A ATOM 10 C UNL d 1 -4.318 -2.244 9.020 0.00 0.00 0.003 A ATOM 11 C UNL d 1 -5.016 -3.462 9.070 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 -5.250 -5.792 8.268 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 -4.562 -6.934 8.660 0.00 0.00 0.365 C ATOM 14 O UNL d 1 -3.898 -7.666 7.936 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 -4.681 -7.217 9.993 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 -5.371 -6.442 10.993 0.00 0.00 0.151 C ATOM 17 H UNL d 1 -4.192 -8.057 10.273 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL