MODEL 1 REMARK VINA RESULT: -5.4 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 37.467 4.522 27.385 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 38.858 6.006 28.594 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 34.114 7.005 27.906 0.00 0.00 0.103 C ATOM 4 C UNL d 1 36.533 6.568 28.227 0.00 0.00 0.042 C ATOM 5 C UNL d 1 35.390 7.426 28.308 0.00 0.00 0.057 C ATOM 6 C UNL d 1 33.995 5.668 27.503 0.00 0.00 0.103 C ATOM 7 C UNL d 1 36.420 5.327 27.605 0.00 0.00 0.075 C ATOM 8 C UNL d 1 35.151 4.889 27.290 0.00 0.00 0.072 C ATOM 9 C UNL d 1 37.793 6.804 28.806 0.00 0.00 0.142 C ATOM 10 C UNL d 1 38.655 4.921 27.855 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 33.008 7.839 27.969 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 32.584 8.194 29.299 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 31.614 7.202 29.972 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 31.767 6.744 31.439 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 33.089 6.805 32.102 0.00 0.00 0.092 N ATOM 16 C UNL d 1 34.048 5.805 31.584 0.00 0.00 0.298 C ATOM 17 C UNL d 1 33.617 4.354 31.845 0.00 0.00 0.198 C ATOM 18 O UNL d 1 33.441 4.100 33.245 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 32.537 5.036 33.848 0.00 0.00 0.198 C ATOM 20 C UNL d 1 32.954 6.494 33.563 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 32.854 4.949 27.273 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 32.483 3.986 28.246 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 37.910 7.810 29.784 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 38.507 8.569 29.502 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 37.645 7.691 31.156 0.00 0.00 0.035 A ATOM 26 C UNL d 1 38.470 6.939 32.009 0.00 0.00 0.056 A ATOM 27 C UNL d 1 38.174 6.815 33.368 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 39.221 5.899 34.383 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 37.039 7.425 33.881 0.00 0.00 0.138 A ATOM 30 F UNL d 1 36.739 7.331 35.185 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 36.185 8.141 33.048 0.00 0.00 0.046 A ATOM 32 C UNL d 1 36.482 8.265 31.689 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 2 REMARK VINA RESULT: -5.2 1.516 1.903 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 35.430 4.559 27.330 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 37.210 5.608 28.484 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 33.005 7.978 27.658 0.00 0.00 0.103 C ATOM 4 C UNL d 1 35.172 6.837 28.046 0.00 0.00 0.042 C ATOM 5 C UNL d 1 34.348 8.007 28.061 0.00 0.00 0.057 C ATOM 6 C UNL d 1 32.481 6.722 27.325 0.00 0.00 0.103 C ATOM 7 C UNL d 1 34.682 5.657 27.488 0.00 0.00 0.075 C ATOM 8 C UNL d 1 33.340 5.615 27.173 0.00 0.00 0.072 C ATOM 9 C UNL d 1 36.443 6.705 28.634 0.00 0.00 0.142 C ATOM 10 C UNL d 1 36.683 4.599 27.799 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 32.210 9.113 27.658 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 31.750 9.540 28.954 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 30.795 8.567 29.673 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 31.267 7.579 30.762 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 32.686 7.558 31.182 0.00 0.00 0.092 N ATOM 16 C UNL d 1 33.210 6.193 31.400 0.00 0.00 0.298 C ATOM 17 C UNL d 1 32.516 5.451 32.553 0.00 0.00 0.198 C ATOM 18 O UNL d 1 32.640 6.166 33.790 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 32.174 7.517 33.675 0.00 0.00 0.198 C ATOM 20 C UNL d 1 32.850 8.254 32.500 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 31.173 6.377 27.112 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 30.846 4.999 27.168 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 36.862 7.680 29.560 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 37.106 8.555 29.130 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 37.338 7.462 30.861 0.00 0.00 0.035 A ATOM 26 C UNL d 1 36.473 7.386 31.966 0.00 0.00 0.056 A ATOM 27 C UNL d 1 36.972 7.191 33.255 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 35.876 7.086 34.580 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 38.341 7.093 33.454 0.00 0.00 0.138 A ATOM 30 F UNL d 1 38.844 6.893 34.681 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 39.219 7.206 32.381 0.00 0.00 0.046 A ATOM 32 C UNL d 1 38.720 7.399 31.091 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 3 REMARK VINA RESULT: -5.1 3.474 5.567 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 38.864 5.634 28.606 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 37.064 5.978 27.110 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 36.939 7.799 31.653 0.00 0.00 0.103 C ATOM 4 C UNL d 1 36.934 6.845 29.365 0.00 0.00 0.042 C ATOM 5 C UNL d 1 36.276 7.500 30.454 0.00 0.00 0.057 C ATOM 6 C UNL d 1 38.308 7.505 31.699 0.00 0.00 0.103 C ATOM 7 C UNL d 1 38.229 6.360 29.534 0.00 0.00 0.075 C ATOM 8 C UNL d 1 38.900 6.729 30.681 0.00 0.00 0.072 C ATOM 9 C UNL d 1 36.439 6.706 28.056 0.00 0.00 0.142 C ATOM 10 C UNL d 1 38.230 5.437 27.443 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 36.300 8.420 32.715 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 35.077 9.102 32.380 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 33.830 8.652 33.168 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 33.665 7.225 33.733 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 32.449 6.439 33.424 0.00 0.00 0.092 N ATOM 16 C UNL d 1 32.621 4.987 33.647 0.00 0.00 0.298 C ATOM 17 C UNL d 1 33.668 4.348 32.723 0.00 0.00 0.198 C ATOM 18 O UNL d 1 33.337 4.538 31.341 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 33.130 5.922 31.026 0.00 0.00 0.198 C ATOM 20 C UNL d 1 32.099 6.572 31.972 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 39.227 7.882 32.642 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 39.228 7.173 33.870 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 35.342 7.495 27.661 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 35.503 8.481 27.774 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 34.007 7.085 27.530 0.00 0.00 0.035 A ATOM 26 C UNL d 1 32.936 7.983 27.673 0.00 0.00 0.056 A ATOM 27 C UNL d 1 31.614 7.547 27.561 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 30.332 8.684 27.725 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 31.352 6.206 27.328 0.00 0.00 0.138 A ATOM 30 F UNL d 1 30.092 5.764 27.204 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 32.395 5.291 27.224 0.00 0.00 0.046 A ATOM 32 C UNL d 1 33.717 5.727 27.334 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 4 REMARK VINA RESULT: -5.1 3.453 7.222 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 33.627 5.790 34.147 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 32.376 5.951 32.145 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 36.910 7.778 32.430 0.00 0.00 0.103 C ATOM 4 C UNL d 1 34.590 6.920 32.260 0.00 0.00 0.042 C ATOM 5 C UNL d 1 35.695 7.668 31.740 0.00 0.00 0.057 C ATOM 6 C UNL d 1 37.023 7.042 33.616 0.00 0.00 0.103 C ATOM 7 C UNL d 1 34.660 6.396 33.549 0.00 0.00 0.075 C ATOM 8 C UNL d 1 35.883 6.437 34.184 0.00 0.00 0.072 C ATOM 9 C UNL d 1 33.425 6.560 31.559 0.00 0.00 0.142 C ATOM 10 C UNL d 1 32.509 5.633 33.428 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 37.976 8.514 31.935 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 39.009 7.741 31.294 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 38.863 7.576 29.768 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 38.444 6.246 29.105 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 38.157 6.197 27.654 0.00 0.00 0.092 N ATOM 16 C UNL d 1 37.341 7.337 27.182 0.00 0.00 0.298 C ATOM 17 C UNL d 1 35.932 7.372 27.793 0.00 0.00 0.198 C ATOM 18 O UNL d 1 35.204 6.171 27.508 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 35.926 5.000 27.914 0.00 0.00 0.198 C ATOM 20 C UNL d 1 37.351 4.977 27.323 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 38.146 6.798 34.361 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 38.132 7.215 35.716 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 33.418 6.677 30.155 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 34.299 6.437 29.734 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 32.526 7.426 29.374 0.00 0.00 0.035 A ATOM 26 C UNL d 1 32.687 8.809 29.183 0.00 0.00 0.056 A ATOM 27 C UNL d 1 31.774 9.539 28.419 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 32.017 11.228 28.196 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 30.680 8.896 27.859 0.00 0.00 0.138 A ATOM 30 F UNL d 1 29.796 9.572 27.111 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 30.479 7.535 28.068 0.00 0.00 0.046 A ATOM 32 C UNL d 1 31.393 6.805 28.830 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 5 REMARK VINA RESULT: -4.8 2.528 4.414 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 39.228 7.074 30.695 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 37.804 8.469 31.970 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 36.114 6.056 28.058 0.00 0.00 0.103 C ATOM 4 C UNL d 1 36.942 7.342 30.010 0.00 0.00 0.042 C ATOM 5 C UNL d 1 35.932 7.039 29.042 0.00 0.00 0.057 C ATOM 6 C UNL d 1 37.304 5.319 28.126 0.00 0.00 0.103 C ATOM 7 C UNL d 1 38.199 6.752 29.902 0.00 0.00 0.075 C ATOM 8 C UNL d 1 38.342 5.730 28.987 0.00 0.00 0.072 C ATOM 9 C UNL d 1 36.780 8.133 31.162 0.00 0.00 0.142 C ATOM 10 C UNL d 1 38.994 7.957 31.673 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 35.144 5.771 27.110 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 34.118 4.857 27.540 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 32.675 5.259 27.172 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 32.138 6.697 27.335 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 31.242 7.032 28.465 0.00 0.00 0.092 N ATOM 16 C UNL d 1 30.281 8.110 28.147 0.00 0.00 0.298 C ATOM 17 C UNL d 1 30.954 9.459 27.852 0.00 0.00 0.198 C ATOM 18 O UNL d 1 31.752 9.902 28.957 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 32.709 8.911 29.357 0.00 0.00 0.198 C ATOM 20 C UNL d 1 32.037 7.549 29.626 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 37.638 4.180 27.442 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 39.002 3.795 27.447 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 35.475 8.444 31.590 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 35.288 9.432 31.601 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 34.612 7.629 32.337 0.00 0.00 0.035 A ATOM 26 C UNL d 1 34.729 6.229 32.338 0.00 0.00 0.056 A ATOM 27 C UNL d 1 33.844 5.436 33.072 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 34.033 3.725 33.060 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 32.823 6.035 33.793 0.00 0.00 0.138 A ATOM 30 F UNL d 1 31.968 5.297 34.515 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 32.663 7.417 33.774 0.00 0.00 0.046 A ATOM 32 C UNL d 1 33.548 8.210 33.041 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 6 REMARK VINA RESULT: -4.7 2.095 2.845 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 34.119 4.062 27.154 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 36.284 5.011 27.266 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 32.289 7.838 27.419 0.00 0.00 0.103 C ATOM 4 C UNL d 1 34.339 6.450 27.286 0.00 0.00 0.042 C ATOM 5 C UNL d 1 33.680 7.721 27.287 0.00 0.00 0.057 C ATOM 6 C UNL d 1 31.581 6.650 27.642 0.00 0.00 0.103 C ATOM 7 C UNL d 1 33.580 5.281 27.275 0.00 0.00 0.075 C ATOM 8 C UNL d 1 32.223 5.404 27.489 0.00 0.00 0.072 C ATOM 9 C UNL d 1 35.724 6.230 27.388 0.00 0.00 0.142 C ATOM 10 C UNL d 1 35.455 3.984 27.110 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 31.647 9.067 27.406 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 31.954 9.931 28.517 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 31.149 9.666 29.805 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 31.511 8.547 30.805 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 32.924 8.143 30.990 0.00 0.00 0.092 N ATOM 16 C UNL d 1 33.079 6.724 31.374 0.00 0.00 0.298 C ATOM 17 C UNL d 1 32.462 6.391 32.741 0.00 0.00 0.198 C ATOM 18 O UNL d 1 33.035 7.188 33.786 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 32.951 8.590 33.496 0.00 0.00 0.198 C ATOM 20 C UNL d 1 33.545 8.921 32.111 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 30.272 6.498 28.015 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 29.280 6.953 27.110 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 36.548 7.293 27.807 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 36.908 7.838 27.043 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 37.206 7.419 29.039 0.00 0.00 0.035 A ATOM 26 C UNL d 1 36.536 7.238 30.260 0.00 0.00 0.056 A ATOM 27 C UNL d 1 37.206 7.391 31.476 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 36.353 7.144 32.950 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 38.547 7.747 31.479 0.00 0.00 0.138 A ATOM 30 F UNL d 1 39.216 7.888 32.633 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 39.220 7.971 30.283 0.00 0.00 0.046 A ATOM 32 C UNL d 1 38.550 7.817 29.068 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 7 REMARK VINA RESULT: -4.7 1.905 5.461 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 31.041 9.224 32.506 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 32.509 8.242 34.081 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 31.894 6.264 29.644 0.00 0.00 0.103 C ATOM 4 C UNL d 1 32.190 7.198 31.922 0.00 0.00 0.042 C ATOM 5 C UNL d 1 32.388 6.163 30.952 0.00 0.00 0.057 C ATOM 6 C UNL d 1 31.273 7.474 29.303 0.00 0.00 0.103 C ATOM 7 C UNL d 1 31.369 8.281 31.615 0.00 0.00 0.075 C ATOM 8 C UNL d 1 30.958 8.414 30.305 0.00 0.00 0.072 C ATOM 9 C UNL d 1 32.827 7.300 33.172 0.00 0.00 0.142 C ATOM 10 C UNL d 1 31.596 9.137 33.722 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 32.071 5.257 28.708 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 33.220 4.416 28.922 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 34.122 4.200 27.691 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 35.513 4.855 27.544 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 36.021 5.763 28.597 0.00 0.00 0.092 N ATOM 16 C UNL d 1 35.613 7.171 28.400 0.00 0.00 0.298 C ATOM 17 C UNL d 1 36.185 7.799 27.121 0.00 0.00 0.198 C ATOM 18 O UNL d 1 37.619 7.758 27.110 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 38.117 6.429 27.314 0.00 0.00 0.198 C ATOM 20 C UNL d 1 37.521 5.787 28.584 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 30.902 7.918 28.062 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 29.623 7.533 27.588 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 33.961 6.502 33.419 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 33.786 5.759 34.073 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 35.302 6.847 33.199 0.00 0.00 0.035 A ATOM 26 C UNL d 1 36.284 6.684 34.191 0.00 0.00 0.056 A ATOM 27 C UNL d 1 37.609 7.055 33.957 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 38.785 6.823 35.194 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 37.960 7.612 32.736 0.00 0.00 0.138 A ATOM 30 F UNL d 1 39.228 7.966 32.482 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 36.997 7.820 31.754 0.00 0.00 0.046 A ATOM 32 C UNL d 1 35.672 7.448 31.987 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 8 REMARK VINA RESULT: -4.3 3.657 7.474 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 33.522 7.924 34.248 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 32.473 8.371 32.175 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 37.291 7.532 32.425 0.00 0.00 0.103 C ATOM 4 C UNL d 1 34.866 8.020 32.260 0.00 0.00 0.042 C ATOM 5 C UNL d 1 36.178 7.965 31.690 0.00 0.00 0.057 C ATOM 6 C UNL d 1 37.040 7.069 33.723 0.00 0.00 0.103 C ATOM 7 C UNL d 1 34.695 7.774 33.620 0.00 0.00 0.075 C ATOM 8 C UNL d 1 35.775 7.271 34.314 0.00 0.00 0.072 C ATOM 9 C UNL d 1 33.661 8.216 31.559 0.00 0.00 0.142 C ATOM 10 C UNL d 1 32.465 8.260 33.499 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 38.565 7.491 31.880 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 38.886 8.577 30.989 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 39.228 8.168 29.542 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 38.821 6.808 28.936 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 38.495 6.704 27.496 0.00 0.00 0.092 N ATOM 16 C UNL d 1 37.230 7.379 27.134 0.00 0.00 0.298 C ATOM 17 C UNL d 1 35.993 6.752 27.797 0.00 0.00 0.198 C ATOM 18 O UNL d 1 35.858 5.366 27.455 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 37.049 4.624 27.751 0.00 0.00 0.198 C ATOM 20 C UNL d 1 38.295 5.269 27.110 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 37.888 6.401 34.566 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 38.332 7.090 35.722 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 33.663 8.072 30.159 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 34.263 8.732 29.694 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 32.689 7.441 29.371 0.00 0.00 0.035 A ATOM 26 C UNL d 1 31.506 8.096 28.989 0.00 0.00 0.056 A ATOM 27 C UNL d 1 30.539 7.440 28.223 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 29.111 8.283 27.760 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 30.737 6.118 27.854 0.00 0.00 0.138 A ATOM 30 F UNL d 1 29.830 5.470 27.110 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 31.882 5.437 28.257 0.00 0.00 0.046 A ATOM 32 C UNL d 1 32.850 6.094 29.020 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 9 REMARK VINA RESULT: -4.3 3.282 5.756 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 29.848 8.252 29.109 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 31.114 8.257 27.110 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 33.256 9.045 31.442 0.00 0.00 0.103 C ATOM 4 C UNL d 1 32.203 8.710 29.222 0.00 0.00 0.042 C ATOM 5 C UNL d 1 33.323 9.064 30.042 0.00 0.00 0.057 C ATOM 6 C UNL d 1 32.062 8.573 32.004 0.00 0.00 0.103 C ATOM 7 C UNL d 1 30.965 8.471 29.814 0.00 0.00 0.075 C ATOM 8 C UNL d 1 30.928 8.373 31.189 0.00 0.00 0.072 C ATOM 9 C UNL d 1 32.228 8.477 27.835 0.00 0.00 0.142 C ATOM 10 C UNL d 1 29.967 8.199 27.777 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 34.333 9.402 32.238 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 35.307 8.363 32.453 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 35.131 7.548 33.750 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 34.774 6.046 33.756 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 33.367 5.617 33.592 0.00 0.00 0.092 N ATOM 16 C UNL d 1 33.094 4.282 34.167 0.00 0.00 0.298 C ATOM 17 C UNL d 1 33.865 3.150 33.472 0.00 0.00 0.198 C ATOM 18 O UNL d 1 33.563 3.088 32.071 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 33.778 4.349 31.423 0.00 0.00 0.198 C ATOM 20 C UNL d 1 33.026 5.492 32.137 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 31.807 8.249 33.309 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 31.863 9.297 34.263 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 33.473 8.291 27.203 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 33.595 8.872 26.392 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 34.323 7.182 27.320 0.00 0.00 0.035 A ATOM 26 C UNL d 1 35.721 7.319 27.353 0.00 0.00 0.056 A ATOM 27 C UNL d 1 36.550 6.199 27.446 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 38.258 6.411 27.502 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 35.988 4.931 27.484 0.00 0.00 0.138 A ATOM 30 F UNL d 1 36.761 3.840 27.586 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 34.608 4.770 27.411 0.00 0.00 0.046 A ATOM 32 C UNL d 1 33.780 5.890 27.320 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL