MODEL 1 REMARK VINA RESULT: -5.9 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 47.344 61.891 59.039 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 45.959 63.183 60.457 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 45.421 63.343 55.593 0.00 0.00 0.103 C ATOM 4 C UNL d 1 45.698 63.338 58.057 0.00 0.00 0.042 C ATOM 5 C UNL d 1 45.127 63.872 56.858 0.00 0.00 0.057 C ATOM 6 C UNL d 1 46.234 62.202 55.568 0.00 0.00 0.103 C ATOM 7 C UNL d 1 46.681 62.354 57.973 0.00 0.00 0.075 C ATOM 8 C UNL d 1 46.902 61.783 56.737 0.00 0.00 0.072 C ATOM 9 C UNL d 1 45.302 63.638 59.373 0.00 0.00 0.142 C ATOM 10 C UNL d 1 46.981 62.362 60.238 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 44.881 63.868 54.429 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 43.509 63.513 54.175 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 42.619 64.650 53.635 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 42.705 66.101 54.155 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 41.530 66.731 54.798 0.00 0.00 0.092 N ATOM 16 C UNL d 1 41.682 68.189 54.992 0.00 0.00 0.298 C ATOM 17 C UNL d 1 42.821 68.561 55.954 0.00 0.00 0.198 C ATOM 18 O UNL d 1 42.632 67.970 57.247 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 42.454 66.549 57.164 0.00 0.00 0.198 C ATOM 20 C UNL d 1 41.329 66.174 56.176 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 46.496 61.369 54.513 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 47.567 61.723 53.654 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 44.073 64.294 59.575 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 44.177 65.266 59.811 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 42.836 63.702 59.872 0.00 0.00 0.035 A ATOM 26 C UNL d 1 41.921 63.351 58.865 0.00 0.00 0.056 A ATOM 27 C UNL d 1 40.686 62.783 59.185 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 39.600 62.350 57.920 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 40.347 62.583 60.514 0.00 0.00 0.138 A ATOM 30 F UNL d 1 39.172 62.028 60.847 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 41.220 62.960 61.529 0.00 0.00 0.046 A ATOM 32 C UNL d 1 42.456 63.526 61.210 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 2 REMARK VINA RESULT: -5.8 3.602 6.112 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 46.165 62.806 60.978 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 47.373 61.741 59.245 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 42.477 61.719 59.275 0.00 0.00 0.103 C ATOM 4 C UNL d 1 44.955 61.654 59.252 0.00 0.00 0.042 C ATOM 5 C UNL d 1 43.683 61.231 58.751 0.00 0.00 0.057 C ATOM 6 C UNL d 1 42.580 62.714 60.256 0.00 0.00 0.103 C ATOM 7 C UNL d 1 45.015 62.467 60.381 0.00 0.00 0.075 C ATOM 8 C UNL d 1 43.831 63.007 60.837 0.00 0.00 0.072 C ATOM 9 C UNL d 1 46.207 61.408 58.658 0.00 0.00 0.142 C ATOM 10 C UNL d 1 47.299 62.387 60.403 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 41.243 61.299 58.802 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 40.915 61.740 57.470 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 40.459 63.208 57.352 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 41.318 64.301 56.681 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 42.395 64.972 57.443 0.00 0.00 0.092 N ATOM 16 C UNL d 1 42.475 66.426 57.184 0.00 0.00 0.298 C ATOM 17 C UNL d 1 42.839 66.768 55.732 0.00 0.00 0.198 C ATOM 18 O UNL d 1 44.097 66.192 55.354 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 44.128 64.777 55.587 0.00 0.00 0.198 C ATOM 20 C UNL d 1 43.734 64.431 57.039 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 41.588 63.504 60.772 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 40.722 62.919 61.730 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 46.246 60.958 57.325 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 45.881 60.028 57.211 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 47.050 61.452 56.287 0.00 0.00 0.035 A ATOM 26 C UNL d 1 47.173 62.829 56.035 0.00 0.00 0.056 A ATOM 27 C UNL d 1 47.961 63.297 54.982 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 48.099 64.993 54.717 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 48.615 62.392 54.159 0.00 0.00 0.138 A ATOM 30 F UNL d 1 49.387 62.817 53.149 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 48.475 61.023 54.365 0.00 0.00 0.046 A ATOM 32 C UNL d 1 47.688 60.555 55.419 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 3 REMARK VINA RESULT: -5.6 0.972 1.402 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 47.322 61.784 58.968 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 45.981 63.059 60.443 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 45.444 63.442 55.591 0.00 0.00 0.103 C ATOM 4 C UNL d 1 45.723 63.324 58.052 0.00 0.00 0.042 C ATOM 5 C UNL d 1 45.169 63.927 56.877 0.00 0.00 0.057 C ATOM 6 C UNL d 1 46.219 62.277 55.515 0.00 0.00 0.103 C ATOM 7 C UNL d 1 46.673 62.313 57.924 0.00 0.00 0.075 C ATOM 8 C UNL d 1 46.874 61.788 56.664 0.00 0.00 0.072 C ATOM 9 C UNL d 1 45.338 63.581 59.380 0.00 0.00 0.142 C ATOM 10 C UNL d 1 46.975 62.216 60.186 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 44.921 64.033 54.451 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 44.817 65.469 54.498 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 43.562 66.065 53.829 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 43.068 67.502 54.103 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 43.070 68.038 55.483 0.00 0.00 0.092 N ATOM 16 C UNL d 1 42.124 67.341 56.382 0.00 0.00 0.298 C ATOM 17 C UNL d 1 40.654 67.509 55.968 0.00 0.00 0.198 C ATOM 18 O UNL d 1 40.274 68.891 55.925 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 41.149 69.661 55.089 0.00 0.00 0.198 C ATOM 20 C UNL d 1 42.627 69.470 55.487 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 46.453 61.482 54.426 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 47.648 61.709 53.699 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 44.131 64.267 59.613 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 44.267 65.226 59.885 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 42.877 63.704 59.892 0.00 0.00 0.035 A ATOM 26 C UNL d 1 41.945 63.428 58.878 0.00 0.00 0.056 A ATOM 27 C UNL d 1 40.693 62.888 59.182 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 39.586 62.547 57.908 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 40.356 62.640 60.505 0.00 0.00 0.138 A ATOM 30 F UNL d 1 39.166 62.111 60.822 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 41.248 62.944 61.529 0.00 0.00 0.046 A ATOM 32 C UNL d 1 42.500 63.482 61.224 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 4 REMARK VINA RESULT: -5.5 2.407 5.411 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 44.232 66.235 55.176 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 42.111 65.556 55.976 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 45.600 62.263 54.999 0.00 0.00 0.103 C ATOM 4 C UNL d 1 43.785 63.891 55.450 0.00 0.00 0.042 C ATOM 5 C UNL d 1 44.259 62.549 55.294 0.00 0.00 0.057 C ATOM 6 C UNL d 1 46.476 63.355 54.955 0.00 0.00 0.103 C ATOM 7 C UNL d 1 44.635 64.958 55.169 0.00 0.00 0.075 C ATOM 8 C UNL d 1 45.968 64.670 54.963 0.00 0.00 0.072 C ATOM 9 C UNL d 1 42.534 64.277 55.963 0.00 0.00 0.142 C ATOM 10 C UNL d 1 42.966 66.474 55.540 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 46.058 60.965 54.833 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 46.107 60.173 56.035 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 47.332 60.417 56.940 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 47.232 60.514 58.477 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 46.158 61.318 59.103 0.00 0.00 0.092 N ATOM 16 C UNL d 1 46.639 62.602 59.658 0.00 0.00 0.298 C ATOM 17 C UNL d 1 47.637 62.431 60.814 0.00 0.00 0.198 C ATOM 18 O UNL d 1 47.069 61.678 61.894 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 46.552 60.415 61.451 0.00 0.00 0.198 C ATOM 20 C UNL d 1 45.572 60.584 60.272 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 47.845 63.345 54.905 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 48.505 64.599 54.899 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 41.760 63.321 56.649 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 41.064 62.885 56.069 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 41.584 63.212 58.036 0.00 0.00 0.035 A ATOM 26 C UNL d 1 42.613 63.522 58.942 0.00 0.00 0.056 A ATOM 27 C UNL d 1 42.423 63.384 60.318 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 43.703 63.792 61.395 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 41.210 62.914 60.799 0.00 0.00 0.138 A ATOM 30 F UNL d 1 40.998 62.785 62.117 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 40.191 62.562 59.919 0.00 0.00 0.046 A ATOM 32 C UNL d 1 40.381 62.702 58.543 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 5 REMARK VINA RESULT: -5.4 2.253 5.977 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 39.183 67.124 55.983 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 38.688 64.911 56.659 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 43.266 66.228 55.528 0.00 0.00 0.103 C ATOM 4 C UNL d 1 40.954 65.503 56.053 0.00 0.00 0.042 C ATOM 5 C UNL d 1 42.335 65.217 55.803 0.00 0.00 0.057 C ATOM 6 C UNL d 1 42.796 67.546 55.600 0.00 0.00 0.103 C ATOM 7 C UNL d 1 40.479 66.802 55.886 0.00 0.00 0.075 C ATOM 8 C UNL d 1 41.413 67.799 55.698 0.00 0.00 0.072 C ATOM 9 C UNL d 1 39.996 64.604 56.556 0.00 0.00 0.142 C ATOM 10 C UNL d 1 38.334 66.147 56.326 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 44.600 65.953 55.272 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 44.864 64.643 54.735 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 46.148 63.962 55.249 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 46.215 63.204 56.592 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 45.067 63.243 57.526 0.00 0.00 0.092 N ATOM 16 C UNL d 1 45.440 63.670 58.892 0.00 0.00 0.298 C ATOM 17 C UNL d 1 46.400 62.698 59.594 0.00 0.00 0.198 C ATOM 18 O UNL d 1 45.840 61.381 59.689 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 45.426 60.883 58.410 0.00 0.00 0.198 C ATOM 20 C UNL d 1 44.484 61.872 57.692 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 43.521 68.708 55.592 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 42.803 69.924 55.720 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 40.438 63.401 57.138 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 40.374 62.614 56.515 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 40.557 63.116 58.506 0.00 0.00 0.035 A ATOM 26 C UNL d 1 41.669 63.531 59.257 0.00 0.00 0.056 A ATOM 27 C UNL d 1 41.777 63.216 60.613 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 43.148 63.759 61.502 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 40.784 62.465 61.224 0.00 0.00 0.138 A ATOM 30 F UNL d 1 40.858 62.159 62.527 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 39.694 62.008 60.490 0.00 0.00 0.046 A ATOM 32 C UNL d 1 39.585 62.324 59.135 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 6 REMARK VINA RESULT: -5.3 2.107 2.448 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 47.208 61.721 59.284 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 45.789 62.882 60.779 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 45.551 63.685 55.955 0.00 0.00 0.103 C ATOM 4 C UNL d 1 45.679 63.353 58.408 0.00 0.00 0.042 C ATOM 5 C UNL d 1 45.202 64.061 57.259 0.00 0.00 0.057 C ATOM 6 C UNL d 1 46.321 62.520 55.826 0.00 0.00 0.103 C ATOM 7 C UNL d 1 46.627 62.345 58.252 0.00 0.00 0.075 C ATOM 8 C UNL d 1 46.901 61.927 56.966 0.00 0.00 0.072 C ATOM 9 C UNL d 1 45.216 63.501 59.729 0.00 0.00 0.142 C ATOM 10 C UNL d 1 46.790 62.051 60.512 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 45.103 64.378 54.841 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 43.890 65.129 55.034 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 43.605 66.211 53.973 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 44.565 67.387 53.694 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 44.641 67.980 52.340 0.00 0.00 0.092 N ATOM 16 C UNL d 1 45.998 68.445 51.982 0.00 0.00 0.298 C ATOM 17 C UNL d 1 46.504 69.591 52.870 0.00 0.00 0.198 C ATOM 18 O UNL d 1 45.629 70.726 52.816 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 44.275 70.372 53.130 0.00 0.00 0.198 C ATOM 20 C UNL d 1 43.776 69.202 52.257 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 46.614 61.818 54.688 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 47.872 62.059 54.081 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 44.002 64.180 59.947 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 44.128 65.105 60.321 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 42.727 63.612 60.084 0.00 0.00 0.035 A ATOM 26 C UNL d 1 41.904 63.359 58.974 0.00 0.00 0.056 A ATOM 27 C UNL d 1 40.629 62.814 59.136 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 39.659 62.502 57.748 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 40.157 62.539 60.411 0.00 0.00 0.138 A ATOM 30 F UNL d 1 38.941 62.004 60.592 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 40.939 62.820 61.527 0.00 0.00 0.046 A ATOM 32 C UNL d 1 42.215 63.363 61.365 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 7 REMARK VINA RESULT: -5.2 1.995 2.593 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 46.843 61.592 58.403 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 44.857 60.708 59.338 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 44.715 64.556 56.313 0.00 0.00 0.103 C ATOM 4 C UNL d 1 44.746 62.647 57.895 0.00 0.00 0.042 C ATOM 5 C UNL d 1 44.068 63.722 57.237 0.00 0.00 0.057 C ATOM 6 C UNL d 1 46.039 64.227 55.997 0.00 0.00 0.103 C ATOM 7 C UNL d 1 46.121 62.496 57.730 0.00 0.00 0.075 C ATOM 8 C UNL d 1 46.731 63.264 56.760 0.00 0.00 0.072 C ATOM 9 C UNL d 1 44.146 61.625 58.653 0.00 0.00 0.142 C ATOM 10 C UNL d 1 46.178 60.761 59.216 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 44.065 65.607 55.686 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 42.663 65.731 55.991 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 42.262 67.005 56.762 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 42.647 68.425 56.292 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 42.065 68.980 55.050 0.00 0.00 0.092 N ATOM 16 C UNL d 1 42.920 68.773 53.861 0.00 0.00 0.298 C ATOM 17 C UNL d 1 44.269 69.503 53.947 0.00 0.00 0.198 C ATOM 18 O UNL d 1 44.093 70.916 54.112 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 43.255 71.222 55.236 0.00 0.00 0.198 C ATOM 20 C UNL d 1 41.912 70.467 55.165 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 46.821 64.726 54.989 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 48.203 64.411 55.021 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 42.753 61.440 58.555 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 42.449 61.217 57.623 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 41.774 61.900 59.447 0.00 0.00 0.035 A ATOM 26 C UNL d 1 40.411 61.927 59.105 0.00 0.00 0.056 A ATOM 27 C UNL d 1 39.456 62.410 60.001 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 37.795 62.409 59.548 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 39.858 62.892 61.238 0.00 0.00 0.138 A ATOM 30 F UNL d 1 38.959 63.351 62.120 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 41.205 62.913 61.582 0.00 0.00 0.046 A ATOM 32 C UNL d 1 42.160 62.428 60.687 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 8 REMARK VINA RESULT: -5.2 3.482 5.841 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 45.123 62.545 60.795 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 46.587 63.018 58.997 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 41.734 62.985 58.346 0.00 0.00 0.103 C ATOM 4 C UNL d 1 44.198 62.954 58.617 0.00 0.00 0.042 C ATOM 5 C UNL d 1 43.025 63.010 57.799 0.00 0.00 0.057 C ATOM 6 C UNL d 1 41.648 62.994 59.744 0.00 0.00 0.103 C ATOM 7 C UNL d 1 44.073 62.729 59.986 0.00 0.00 0.075 C ATOM 8 C UNL d 1 42.804 62.789 60.525 0.00 0.00 0.072 C ATOM 9 C UNL d 1 45.518 63.199 58.197 0.00 0.00 0.142 C ATOM 10 C UNL d 1 46.341 62.655 60.252 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 40.596 63.025 57.555 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 40.822 63.358 56.172 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 40.190 64.682 55.697 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 41.003 65.980 55.510 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 42.288 66.161 56.224 0.00 0.00 0.092 N ATOM 16 C UNL d 1 42.483 67.536 56.733 0.00 0.00 0.298 C ATOM 17 C UNL d 1 42.574 68.591 55.620 0.00 0.00 0.198 C ATOM 18 O UNL d 1 43.648 68.309 54.713 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 43.559 66.982 54.176 0.00 0.00 0.198 C ATOM 20 C UNL d 1 43.439 65.924 55.293 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 40.541 63.189 60.526 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 40.617 62.768 61.878 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 45.726 63.824 56.953 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 44.978 64.443 56.692 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 46.585 63.402 55.927 0.00 0.00 0.035 A ATOM 26 C UNL d 1 46.387 62.190 55.244 0.00 0.00 0.056 A ATOM 27 C UNL d 1 47.267 61.779 54.242 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 46.978 60.296 53.417 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 48.366 62.566 53.929 0.00 0.00 0.138 A ATOM 30 F UNL d 1 49.220 62.200 52.962 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 48.605 63.750 54.620 0.00 0.00 0.046 A ATOM 32 C UNL d 1 47.723 64.161 55.621 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 9 REMARK VINA RESULT: -5.2 3.674 6.216 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 46.581 62.332 56.254 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 44.798 63.224 54.980 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 44.715 63.380 59.874 0.00 0.00 0.103 C ATOM 4 C UNL d 1 44.688 63.269 57.397 0.00 0.00 0.042 C ATOM 5 C UNL d 1 44.047 63.531 58.650 0.00 0.00 0.057 C ATOM 6 C UNL d 1 46.074 63.045 59.806 0.00 0.00 0.103 C ATOM 7 C UNL d 1 45.966 62.715 57.380 0.00 0.00 0.075 C ATOM 8 C UNL d 1 46.644 62.648 58.579 0.00 0.00 0.072 C ATOM 9 C UNL d 1 44.193 63.602 56.123 0.00 0.00 0.142 C ATOM 10 C UNL d 1 45.946 62.566 55.100 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 44.092 63.618 61.089 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 42.697 63.967 61.005 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 41.711 62.860 61.427 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 40.229 62.848 60.995 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 39.756 61.869 59.989 0.00 0.00 0.092 N ATOM 16 C UNL d 1 40.518 61.920 58.723 0.00 0.00 0.298 C ATOM 17 C UNL d 1 40.370 63.254 57.976 0.00 0.00 0.198 C ATOM 18 O UNL d 1 38.999 63.537 57.668 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 38.169 63.492 58.837 0.00 0.00 0.198 C ATOM 20 C UNL d 1 38.337 62.163 59.603 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 47.000 63.047 60.814 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 47.491 61.791 61.250 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 43.123 64.513 56.031 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 42.227 64.063 55.956 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 43.188 65.860 55.645 0.00 0.00 0.035 A ATOM 26 C UNL d 1 43.974 66.284 54.561 0.00 0.00 0.056 A ATOM 27 C UNL d 1 44.043 67.634 54.209 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 45.003 68.109 52.861 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 43.343 68.572 54.952 0.00 0.00 0.138 A ATOM 30 F UNL d 1 43.383 69.873 54.627 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 42.592 68.180 56.055 0.00 0.00 0.046 A ATOM 32 C UNL d 1 42.522 66.831 56.406 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL