MODEL 1 REMARK VINA RESULT: -8.3 0.000 0.000 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 111.132 86.731 57.441 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 110.308 84.857 56.254 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 114.525 86.990 54.972 0.00 0.00 0.103 C ATOM 4 C UNL d 1 112.366 85.916 55.549 0.00 0.00 0.042 C ATOM 5 C UNL d 1 113.489 86.091 54.679 0.00 0.00 0.057 C ATOM 6 C UNL d 1 114.452 87.645 56.208 0.00 0.00 0.103 C ATOM 7 C UNL d 1 112.212 86.753 56.652 0.00 0.00 0.075 C ATOM 8 C UNL d 1 113.272 87.573 56.977 0.00 0.00 0.072 C ATOM 9 C UNL d 1 111.402 84.895 55.469 0.00 0.00 0.142 C ATOM 10 C UNL d 1 110.201 85.805 57.178 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 115.606 87.172 54.124 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 115.598 88.403 53.376 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 114.767 88.384 52.077 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 113.387 89.066 51.955 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 112.172 88.378 52.446 0.00 0.00 0.092 N ATOM 16 C UNL d 1 111.801 87.198 51.635 0.00 0.00 0.298 C ATOM 17 C UNL d 1 111.418 87.548 50.190 0.00 0.00 0.198 C ATOM 18 O UNL d 1 110.319 88.468 50.144 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 110.574 89.645 50.922 0.00 0.00 0.198 C ATOM 20 C UNL d 1 110.987 89.293 52.367 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 115.414 88.394 56.831 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 115.056 89.035 58.044 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 111.673 83.773 54.662 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 112.436 83.215 55.003 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 111.303 83.585 53.322 0.00 0.00 0.035 A ATOM 26 C UNL d 1 112.249 83.593 52.283 0.00 0.00 0.056 A ATOM 27 C UNL d 1 111.855 83.427 50.953 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 113.048 83.424 49.711 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 110.510 83.274 50.650 0.00 0.00 0.138 A ATOM 30 F UNL d 1 110.108 83.101 49.383 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 109.552 83.305 51.659 0.00 0.00 0.046 A ATOM 32 C UNL d 1 109.946 83.469 52.988 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 2 REMARK VINA RESULT: -8.2 3.224 6.518 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 110.049 82.642 50.815 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 111.554 84.096 49.710 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 111.370 83.912 54.600 0.00 0.00 0.103 C ATOM 4 C UNL d 1 111.455 84.080 52.128 0.00 0.00 0.042 C ATOM 5 C UNL d 1 111.815 84.548 53.432 0.00 0.00 0.057 C ATOM 6 C UNL d 1 110.625 82.738 54.426 0.00 0.00 0.103 C ATOM 7 C UNL d 1 110.525 83.051 51.997 0.00 0.00 0.075 C ATOM 8 C UNL d 1 110.158 82.380 53.145 0.00 0.00 0.072 C ATOM 9 C UNL d 1 112.021 84.496 50.909 0.00 0.00 0.142 C ATOM 10 C UNL d 1 110.558 83.217 49.719 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 111.705 84.371 55.864 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 110.748 85.263 56.466 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 111.279 86.669 56.812 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 112.656 86.908 57.467 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 113.637 87.812 56.825 0.00 0.00 0.092 N ATOM 16 C UNL d 1 114.061 87.356 55.484 0.00 0.00 0.298 C ATOM 17 C UNL d 1 114.814 86.017 55.505 0.00 0.00 0.198 C ATOM 18 O UNL d 1 115.985 86.084 56.330 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 115.680 86.539 57.655 0.00 0.00 0.198 C ATOM 20 C UNL d 1 114.899 87.870 57.633 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 110.258 81.817 55.371 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 110.186 80.461 54.965 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 113.229 85.218 50.937 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 114.030 84.641 51.127 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 113.386 86.599 51.127 0.00 0.00 0.035 A ATOM 26 C UNL d 1 112.470 87.529 50.606 0.00 0.00 0.056 A ATOM 27 C UNL d 1 112.659 88.900 50.788 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 111.503 90.006 50.149 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 113.776 89.354 51.473 0.00 0.00 0.138 A ATOM 30 F UNL d 1 113.974 90.666 51.671 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 114.717 88.454 51.962 0.00 0.00 0.046 A ATOM 32 C UNL d 1 114.528 87.082 51.781 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 3 REMARK VINA RESULT: -8.2 3.090 5.198 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 114.294 87.334 57.053 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 115.347 87.621 54.954 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 111.541 84.583 55.460 0.00 0.00 0.103 C ATOM 4 C UNL d 1 113.507 86.065 55.172 0.00 0.00 0.042 C ATOM 5 C UNL d 1 112.609 85.061 54.688 0.00 0.00 0.057 C ATOM 6 C UNL d 1 111.341 85.204 56.700 0.00 0.00 0.103 C ATOM 7 C UNL d 1 113.417 86.490 56.495 0.00 0.00 0.075 C ATOM 8 C UNL d 1 112.317 86.078 57.219 0.00 0.00 0.072 C ATOM 9 C UNL d 1 114.457 86.770 54.409 0.00 0.00 0.142 C ATOM 10 C UNL d 1 115.252 87.831 56.263 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 110.678 83.601 54.999 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 111.058 82.986 53.754 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 110.017 83.086 52.620 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 110.311 83.777 51.271 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 111.365 84.812 51.180 0.00 0.00 0.092 N ATOM 16 C UNL d 1 111.248 85.659 49.973 0.00 0.00 0.298 C ATOM 17 C UNL d 1 111.438 84.881 48.662 0.00 0.00 0.198 C ATOM 18 O UNL d 1 112.716 84.233 48.614 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 112.935 83.398 49.760 0.00 0.00 0.198 C ATOM 20 C UNL d 1 112.717 84.172 51.077 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 110.269 85.089 57.545 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 109.530 86.266 57.822 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 114.365 86.723 53.005 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 115.120 86.214 52.577 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 113.632 87.584 52.176 0.00 0.00 0.035 A ATOM 26 C UNL d 1 112.440 88.192 52.604 0.00 0.00 0.056 A ATOM 27 C UNL d 1 111.715 89.028 51.753 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 110.269 89.768 52.323 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 112.164 89.245 50.459 0.00 0.00 0.138 A ATOM 30 F UNL d 1 111.492 90.053 49.626 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 113.320 88.621 49.999 0.00 0.00 0.046 A ATOM 32 C UNL d 1 114.046 87.787 50.851 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 4 REMARK VINA RESULT: -8.1 3.037 6.025 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 110.261 84.678 49.973 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 110.591 83.281 51.855 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 113.505 87.131 51.042 0.00 0.00 0.103 C ATOM 4 C UNL d 1 112.091 85.138 51.460 0.00 0.00 0.042 C ATOM 5 C UNL d 1 113.239 85.945 51.741 0.00 0.00 0.057 C ATOM 6 C UNL d 1 112.540 87.536 50.111 0.00 0.00 0.103 C ATOM 7 C UNL d 1 111.280 85.450 50.371 0.00 0.00 0.075 C ATOM 8 C UNL d 1 111.499 86.658 49.743 0.00 0.00 0.072 C ATOM 9 C UNL d 1 111.613 84.070 52.240 0.00 0.00 0.142 C ATOM 10 C UNL d 1 109.988 83.597 50.714 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 114.624 87.907 51.302 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 114.591 88.631 52.547 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 115.533 88.102 53.647 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 115.020 87.436 54.941 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 115.828 87.497 56.180 0.00 0.00 0.092 N ATOM 16 C UNL d 1 115.798 86.241 56.959 0.00 0.00 0.298 C ATOM 17 C UNL d 1 114.402 85.889 57.496 0.00 0.00 0.198 C ATOM 18 O UNL d 1 113.882 86.930 58.333 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 113.888 88.202 57.670 0.00 0.00 0.198 C ATOM 20 C UNL d 1 115.283 88.543 57.106 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 112.439 88.737 49.459 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 111.662 89.749 50.076 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 112.100 83.922 53.553 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 112.646 83.087 53.680 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 111.607 84.537 54.713 0.00 0.00 0.035 A ATOM 26 C UNL d 1 110.908 83.816 55.696 0.00 0.00 0.056 A ATOM 27 C UNL d 1 110.406 84.454 56.833 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 109.571 83.530 58.022 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 110.579 85.821 56.984 0.00 0.00 0.138 A ATOM 30 F UNL d 1 110.117 86.455 58.072 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 111.232 86.562 56.004 0.00 0.00 0.046 A ATOM 32 C UNL d 1 111.735 85.924 54.869 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 5 REMARK VINA RESULT: -7.9 2.701 5.327 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 111.285 86.582 49.051 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 111.908 84.302 49.158 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 113.096 87.404 52.756 0.00 0.00 0.103 C ATOM 4 C UNL d 1 112.567 85.812 50.930 0.00 0.00 0.042 C ATOM 5 C UNL d 1 113.245 86.151 52.145 0.00 0.00 0.057 C ATOM 6 C UNL d 1 112.176 88.281 52.165 0.00 0.00 0.103 C ATOM 7 C UNL d 1 111.845 86.789 50.249 0.00 0.00 0.075 C ATOM 8 C UNL d 1 111.635 87.989 50.896 0.00 0.00 0.072 C ATOM 9 C UNL d 1 112.467 84.529 50.363 0.00 0.00 0.142 C ATOM 10 C UNL d 1 111.381 85.350 48.536 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 113.762 87.740 53.924 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 115.037 87.097 54.109 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 115.147 86.185 55.348 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 114.338 86.427 56.641 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 113.422 85.382 57.151 0.00 0.00 0.092 N ATOM 16 C UNL d 1 112.366 85.010 56.185 0.00 0.00 0.298 C ATOM 17 C UNL d 1 111.402 86.162 55.862 0.00 0.00 0.198 C ATOM 18 O UNL d 1 110.755 86.654 57.043 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 111.701 87.026 58.055 0.00 0.00 0.198 C ATOM 20 C UNL d 1 112.687 85.879 58.360 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 111.682 89.457 52.664 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 110.357 89.810 52.307 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 112.800 83.413 51.154 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 113.628 82.937 50.837 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 111.951 82.700 52.013 0.00 0.00 0.035 A ATOM 26 C UNL d 1 111.817 81.303 51.934 0.00 0.00 0.056 A ATOM 27 C UNL d 1 110.948 80.617 52.784 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 110.826 78.903 52.667 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 110.189 81.323 53.706 0.00 0.00 0.138 A ATOM 30 F UNL d 1 109.357 80.686 54.542 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 110.275 82.710 53.774 0.00 0.00 0.046 A ATOM 32 C UNL d 1 111.145 83.396 52.925 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 6 REMARK VINA RESULT: -7.8 3.710 7.343 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 113.230 88.083 50.041 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 114.775 88.635 51.746 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 112.408 84.349 51.791 0.00 0.00 0.103 C ATOM 4 C UNL d 1 113.584 86.531 51.840 0.00 0.00 0.042 C ATOM 5 C UNL d 1 113.213 85.290 52.449 0.00 0.00 0.057 C ATOM 6 C UNL d 1 112.058 84.644 50.467 0.00 0.00 0.103 C ATOM 7 C UNL d 1 113.026 86.891 50.615 0.00 0.00 0.075 C ATOM 8 C UNL d 1 112.305 85.928 49.940 0.00 0.00 0.072 C ATOM 9 C UNL d 1 114.557 87.431 52.310 0.00 0.00 0.142 C ATOM 10 C UNL d 1 114.068 88.924 50.659 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 112.035 83.153 52.385 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 110.800 83.195 53.125 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 110.945 83.405 54.645 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 110.796 84.787 55.319 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 111.325 85.009 56.683 0.00 0.00 0.092 N ATOM 16 C UNL d 1 111.020 83.902 57.615 0.00 0.00 0.298 C ATOM 17 C UNL d 1 109.517 83.719 57.873 0.00 0.00 0.198 C ATOM 18 O UNL d 1 108.925 84.910 58.407 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 109.183 86.053 57.579 0.00 0.00 0.198 C ATOM 20 C UNL d 1 110.691 86.221 57.297 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 111.476 83.823 49.539 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 110.068 83.670 49.597 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 115.461 86.994 53.297 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 116.166 86.372 52.940 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 115.264 86.993 54.685 0.00 0.00 0.035 A ATOM 26 C UNL d 1 115.455 88.148 55.463 0.00 0.00 0.056 A ATOM 27 C UNL d 1 115.274 88.118 56.847 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 115.500 89.560 57.762 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 114.923 86.929 57.468 0.00 0.00 0.138 A ATOM 30 F UNL d 1 114.732 86.877 58.794 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 114.769 85.763 56.723 0.00 0.00 0.046 A ATOM 32 C UNL d 1 114.948 85.794 55.339 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 7 REMARK VINA RESULT: -7.8 3.530 7.383 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 112.743 88.988 50.753 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 114.446 89.242 52.376 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 112.106 84.975 51.834 0.00 0.00 0.103 C ATOM 4 C UNL d 1 113.275 87.133 52.183 0.00 0.00 0.042 C ATOM 5 C UNL d 1 112.968 85.792 52.578 0.00 0.00 0.057 C ATOM 6 C UNL d 1 111.627 85.507 50.629 0.00 0.00 0.103 C ATOM 7 C UNL d 1 112.599 87.706 51.107 0.00 0.00 0.075 C ATOM 8 C UNL d 1 111.818 86.872 50.334 0.00 0.00 0.072 C ATOM 9 C UNL d 1 114.287 87.949 52.720 0.00 0.00 0.142 C ATOM 10 C UNL d 1 113.635 89.715 51.437 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 111.796 83.681 52.222 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 110.631 83.555 53.060 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 110.909 83.498 54.576 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 111.018 84.761 55.457 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 110.219 84.873 56.698 0.00 0.00 0.092 N ATOM 16 C UNL d 1 110.206 86.240 57.261 0.00 0.00 0.298 C ATOM 17 C UNL d 1 111.590 86.725 57.718 0.00 0.00 0.198 C ATOM 18 O UNL d 1 112.154 85.854 58.707 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 112.193 84.492 58.261 0.00 0.00 0.198 C ATOM 20 C UNL d 1 110.808 84.013 57.776 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 110.959 84.863 49.622 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 111.741 84.242 48.615 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 115.285 87.352 53.515 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 115.870 86.715 53.002 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 115.295 87.234 54.912 0.00 0.00 0.035 A ATOM 26 C UNL d 1 115.380 88.358 55.751 0.00 0.00 0.056 A ATOM 27 C UNL d 1 115.412 88.216 57.140 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 115.497 89.620 58.133 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 115.383 86.947 57.700 0.00 0.00 0.138 A ATOM 30 F UNL d 1 115.400 86.784 59.031 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 115.341 85.818 56.888 0.00 0.00 0.046 A ATOM 32 C UNL d 1 115.307 85.961 55.499 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 8 REMARK VINA RESULT: -7.8 2.528 5.360 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 114.050 88.679 49.916 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 112.277 87.266 49.239 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 114.739 86.402 53.383 0.00 0.00 0.103 C ATOM 4 C UNL d 1 113.505 86.768 51.263 0.00 0.00 0.042 C ATOM 5 C UNL d 1 113.827 85.971 52.408 0.00 0.00 0.057 C ATOM 6 C UNL d 1 115.253 87.696 53.227 0.00 0.00 0.103 C ATOM 7 C UNL d 1 114.210 87.945 51.023 0.00 0.00 0.075 C ATOM 8 C UNL d 1 115.042 88.401 52.025 0.00 0.00 0.072 C ATOM 9 C UNL d 1 112.452 86.538 50.359 0.00 0.00 0.142 C ATOM 10 C UNL d 1 113.114 88.280 49.046 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 115.063 85.626 54.484 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 114.029 85.511 55.480 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 112.719 84.854 55.002 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 111.528 84.574 55.944 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 111.612 84.940 57.376 0.00 0.00 0.092 N ATOM 16 C UNL d 1 110.950 83.964 58.268 0.00 0.00 0.298 C ATOM 17 C UNL d 1 109.434 83.864 58.043 0.00 0.00 0.198 C ATOM 18 O UNL d 1 108.788 85.130 58.233 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 109.376 86.156 57.421 0.00 0.00 0.198 C ATOM 20 C UNL d 1 110.903 86.238 57.625 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 115.976 88.436 54.124 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 115.577 88.384 55.483 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 111.438 85.630 50.719 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 110.615 86.080 51.081 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 111.586 84.264 50.999 0.00 0.00 0.035 A ATOM 26 C UNL d 1 110.864 83.635 52.027 0.00 0.00 0.056 A ATOM 27 C UNL d 1 111.044 82.278 52.303 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 110.127 81.541 53.561 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 111.964 81.544 51.568 0.00 0.00 0.138 A ATOM 30 F UNL d 1 112.146 80.237 51.806 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 112.719 82.156 50.573 0.00 0.00 0.046 A ATOM 32 C UNL d 1 112.538 83.512 50.296 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 9 REMARK VINA RESULT: -7.8 3.107 5.116 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 113.423 88.824 58.464 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 115.445 88.694 57.241 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 111.925 85.343 56.643 0.00 0.00 0.103 C ATOM 4 C UNL d 1 113.757 86.984 56.957 0.00 0.00 0.042 C ATOM 5 C UNL d 1 113.247 85.757 56.425 0.00 0.00 0.057 C ATOM 6 C UNL d 1 111.097 86.238 57.334 0.00 0.00 0.103 C ATOM 7 C UNL d 1 112.974 87.732 57.833 0.00 0.00 0.075 C ATOM 8 C UNL d 1 111.652 87.364 57.975 0.00 0.00 0.072 C ATOM 9 C UNL d 1 114.976 87.596 56.616 0.00 0.00 0.142 C ATOM 10 C UNL d 1 114.663 89.234 58.170 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 111.433 84.149 56.140 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 110.702 84.258 54.904 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 111.344 83.555 53.691 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 111.087 83.996 52.234 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 110.821 82.983 51.187 0.00 0.00 0.092 N ATOM 16 C UNL d 1 112.052 82.446 50.569 0.00 0.00 0.298 C ATOM 17 C UNL d 1 112.862 83.504 49.804 0.00 0.00 0.198 C ATOM 18 O UNL d 1 112.085 84.111 48.763 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 110.852 84.649 49.262 0.00 0.00 0.198 C ATOM 20 C UNL d 1 110.051 83.595 50.054 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 109.738 86.188 57.493 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 109.205 85.077 58.194 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 115.654 87.156 55.463 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 116.655 87.186 55.557 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 115.144 87.079 54.159 0.00 0.00 0.035 A ATOM 26 C UNL d 1 114.824 88.230 53.418 0.00 0.00 0.056 A ATOM 27 C UNL d 1 114.296 88.129 52.129 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 113.935 89.564 51.249 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 114.063 86.878 51.579 0.00 0.00 0.138 A ATOM 30 F UNL d 1 113.567 86.754 50.339 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 114.333 85.725 52.310 0.00 0.00 0.046 A ATOM 32 C UNL d 1 114.863 85.825 53.598 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL