MODEL 1 REMARK VINA RESULT: -4.0 0.000 0.000 REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_14 REMARK 2 A between atoms: O_2 and C_15 REMARK 3 A between atoms: C_3 and C_4 REMARK 4 A between atoms: C_3 and C_5 ROOT ATOM 1 C UNL d 1 42.030 63.210 57.705 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 41.484 62.977 59.099 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 40.195 62.455 59.289 0.00 0.00 0.010 A ATOM 4 C UNL d 1 39.673 62.289 60.576 0.00 0.00 0.037 A ATOM 5 C UNL d 1 40.439 62.654 61.677 0.00 0.00 0.065 A ATOM 6 C UNL d 1 41.719 63.163 61.513 0.00 0.00 0.037 A ATOM 7 C UNL d 1 42.245 63.321 60.228 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 39.965 62.531 62.949 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 39.356 63.268 63.125 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 41.707 64.584 57.159 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 42.572 65.665 57.389 0.00 0.00 0.010 A ATOM 12 C UNL d 1 42.233 66.954 56.968 0.00 0.00 0.037 A ATOM 13 C UNL d 1 41.031 67.163 56.302 0.00 0.00 0.065 A ATOM 14 C UNL d 1 40.179 66.101 56.026 0.00 0.00 0.037 A ATOM 15 C UNL d 1 40.513 64.815 56.459 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 40.649 68.410 55.900 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 41.406 69.009 56.007 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2 REMARK VINA RESULT: -4.0 2.278 6.453 REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_14 REMARK 2 A between atoms: O_2 and C_15 REMARK 3 A between atoms: C_3 and C_4 REMARK 4 A between atoms: C_3 and C_5 ROOT ATOM 1 C UNL d 1 42.534 64.132 56.465 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 42.790 65.534 55.949 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 43.629 65.752 54.846 0.00 0.00 0.010 A ATOM 4 C UNL d 1 43.905 67.051 54.403 0.00 0.00 0.037 A ATOM 5 C UNL d 1 43.346 68.134 55.072 0.00 0.00 0.065 A ATOM 6 C UNL d 1 42.505 67.941 56.158 0.00 0.00 0.037 A ATOM 7 C UNL d 1 42.223 66.644 56.596 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 43.603 69.417 54.691 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 43.660 69.971 55.487 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 42.970 63.935 57.900 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 42.027 63.640 58.898 0.00 0.00 0.010 A ATOM 12 C UNL d 1 42.411 63.550 60.240 0.00 0.00 0.037 A ATOM 13 C UNL d 1 43.743 63.742 60.585 0.00 0.00 0.065 A ATOM 14 C UNL d 1 44.700 63.994 59.609 0.00 0.00 0.037 A ATOM 15 C UNL d 1 44.314 64.096 58.271 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 44.155 63.691 61.885 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 44.658 62.870 62.013 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 3 REMARK VINA RESULT: -4.0 0.042 5.912 REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_14 REMARK 2 A between atoms: O_2 and C_15 REMARK 3 A between atoms: C_3 and C_4 REMARK 4 A between atoms: C_3 and C_5 ROOT ATOM 1 C UNL d 1 42.050 63.229 57.711 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 41.700 64.605 57.182 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 42.566 65.692 57.377 0.00 0.00 0.010 A ATOM 4 C UNL d 1 42.217 66.973 56.934 0.00 0.00 0.037 A ATOM 5 C UNL d 1 40.995 67.168 56.301 0.00 0.00 0.065 A ATOM 6 C UNL d 1 40.128 66.105 56.088 0.00 0.00 0.037 A ATOM 7 C UNL d 1 40.479 64.825 56.524 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 40.603 68.401 55.872 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 39.665 68.522 56.094 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 41.515 62.970 59.102 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 40.234 62.424 59.286 0.00 0.00 0.010 A ATOM 12 C UNL d 1 39.700 62.271 60.568 0.00 0.00 0.037 A ATOM 13 C UNL d 1 40.452 62.651 61.674 0.00 0.00 0.065 A ATOM 14 C UNL d 1 41.738 63.153 61.518 0.00 0.00 0.037 A ATOM 15 C UNL d 1 42.267 63.318 60.236 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 39.956 62.544 62.941 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 39.370 61.770 62.974 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4 REMARK VINA RESULT: -4.0 2.300 2.993 REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_14 REMARK 2 A between atoms: O_2 and C_15 REMARK 3 A between atoms: C_3 and C_4 REMARK 4 A between atoms: C_3 and C_5 ROOT ATOM 1 C UNL d 1 42.588 64.169 56.477 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 43.006 63.973 57.920 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 42.055 63.697 58.913 0.00 0.00 0.010 A ATOM 4 C UNL d 1 42.437 63.568 60.254 0.00 0.00 0.037 A ATOM 5 C UNL d 1 43.773 63.725 60.601 0.00 0.00 0.065 A ATOM 6 C UNL d 1 44.732 63.988 59.634 0.00 0.00 0.037 A ATOM 7 C UNL d 1 44.353 64.109 58.294 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 44.190 63.630 61.896 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 43.632 64.208 62.443 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 42.831 65.573 55.969 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 43.649 65.796 54.849 0.00 0.00 0.010 A ATOM 12 C UNL d 1 43.953 67.095 54.433 0.00 0.00 0.037 A ATOM 13 C UNL d 1 43.428 68.178 55.129 0.00 0.00 0.065 A ATOM 14 C UNL d 1 42.583 67.981 56.214 0.00 0.00 0.037 A ATOM 15 C UNL d 1 42.289 66.682 56.637 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 43.723 69.461 54.773 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 44.585 69.463 54.326 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 5 REMARK VINA RESULT: -4.0 2.334 6.434 REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_14 REMARK 2 A between atoms: O_2 and C_15 REMARK 3 A between atoms: C_3 and C_4 REMARK 4 A between atoms: C_3 and C_5 ROOT ATOM 1 C UNL d 1 42.343 64.313 56.767 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 42.688 65.645 56.133 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 43.493 65.709 54.986 0.00 0.00 0.010 A ATOM 4 C UNL d 1 43.853 66.943 54.433 0.00 0.00 0.037 A ATOM 5 C UNL d 1 43.412 68.117 55.034 0.00 0.00 0.065 A ATOM 6 C UNL d 1 42.606 68.076 56.162 0.00 0.00 0.037 A ATOM 7 C UNL d 1 42.240 66.844 56.711 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 43.754 69.342 54.544 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 44.445 69.721 55.113 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 42.923 64.143 58.154 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 44.298 64.318 58.380 0.00 0.00 0.010 A ATOM 12 C UNL d 1 44.853 64.070 59.639 0.00 0.00 0.037 A ATOM 13 C UNL d 1 44.031 63.658 60.681 0.00 0.00 0.065 A ATOM 14 C UNL d 1 42.662 63.519 60.491 0.00 0.00 0.037 A ATOM 15 C UNL d 1 42.109 63.754 59.230 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 44.537 63.379 61.917 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 44.989 64.172 62.247 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 6 REMARK VINA RESULT: -3.9 3.603 4.338 REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_14 REMARK 2 A between atoms: O_2 and C_15 REMARK 3 A between atoms: C_3 and C_4 REMARK 4 A between atoms: C_3 and C_5 ROOT ATOM 1 C UNL d 1 43.351 64.652 58.041 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 42.653 63.869 59.134 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 41.683 62.905 58.821 0.00 0.00 0.010 A ATOM 4 C UNL d 1 41.002 62.219 59.834 0.00 0.00 0.037 A ATOM 5 C UNL d 1 41.288 62.506 61.164 0.00 0.00 0.065 A ATOM 6 C UNL d 1 42.251 63.448 61.496 0.00 0.00 0.037 A ATOM 7 C UNL d 1 42.936 64.127 60.486 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 40.636 61.880 62.185 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 39.680 62.016 62.071 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 44.533 63.921 57.444 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 45.414 63.197 58.264 0.00 0.00 0.010 A ATOM 12 C UNL d 1 46.559 62.599 57.729 0.00 0.00 0.037 A ATOM 13 C UNL d 1 46.820 62.712 56.369 0.00 0.00 0.065 A ATOM 14 C UNL d 1 45.940 63.387 55.532 0.00 0.00 0.037 A ATOM 15 C UNL d 1 44.803 63.996 56.068 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 47.940 62.167 55.813 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 47.756 61.236 55.607 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 7 REMARK VINA RESULT: -3.8 0.308 1.789 REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_14 REMARK 2 A between atoms: O_2 and C_15 REMARK 3 A between atoms: C_3 and C_4 REMARK 4 A between atoms: C_3 and C_5 ROOT ATOM 1 C UNL d 1 42.092 63.483 57.654 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 41.570 63.237 59.054 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 42.384 63.458 60.176 0.00 0.00 0.010 A ATOM 4 C UNL d 1 41.917 63.181 61.465 0.00 0.00 0.037 A ATOM 5 C UNL d 1 40.634 62.672 61.633 0.00 0.00 0.065 A ATOM 6 C UNL d 1 39.808 62.456 60.539 0.00 0.00 0.037 A ATOM 7 C UNL d 1 40.271 62.740 59.252 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 40.143 62.367 62.867 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 39.311 61.877 62.757 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 41.699 64.834 57.098 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 40.493 64.995 56.397 0.00 0.00 0.010 A ATOM 12 C UNL d 1 40.170 66.217 55.801 0.00 0.00 0.037 A ATOM 13 C UNL d 1 41.048 67.289 55.916 0.00 0.00 0.065 A ATOM 14 C UNL d 1 42.226 67.165 56.641 0.00 0.00 0.037 A ATOM 15 C UNL d 1 42.555 65.940 57.226 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 40.783 68.490 55.326 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 39.864 68.480 55.013 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 8 REMARK VINA RESULT: -3.7 1.886 6.095 REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_14 REMARK 2 A between atoms: O_2 and C_15 REMARK 3 A between atoms: C_3 and C_4 REMARK 4 A between atoms: C_3 and C_5 ROOT ATOM 1 C UNL d 1 42.497 64.025 56.496 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 42.084 65.445 56.168 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 43.021 66.378 55.698 0.00 0.00 0.010 A ATOM 4 C UNL d 1 42.648 67.702 55.446 0.00 0.00 0.037 A ATOM 5 C UNL d 1 41.334 68.097 55.671 0.00 0.00 0.065 A ATOM 6 C UNL d 1 40.388 67.189 56.125 0.00 0.00 0.037 A ATOM 7 C UNL d 1 40.758 65.865 56.370 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 40.929 69.382 55.460 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 41.210 69.923 56.216 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 42.948 63.850 57.929 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 42.022 63.533 58.936 0.00 0.00 0.010 A ATOM 12 C UNL d 1 42.417 63.463 60.275 0.00 0.00 0.037 A ATOM 13 C UNL d 1 43.745 63.697 60.610 0.00 0.00 0.065 A ATOM 14 C UNL d 1 44.688 63.971 59.626 0.00 0.00 0.037 A ATOM 15 C UNL d 1 44.290 64.053 58.290 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 44.166 63.666 61.908 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 43.387 63.745 62.482 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 9 REMARK VINA RESULT: -3.7 1.905 2.424 REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_14 REMARK 2 A between atoms: O_2 and C_15 REMARK 3 A between atoms: C_3 and C_4 REMARK 4 A between atoms: C_3 and C_5 ROOT ATOM 1 C UNL d 1 42.699 64.161 56.454 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 43.081 63.979 57.909 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 42.106 63.699 58.879 0.00 0.00 0.010 A ATOM 4 C UNL d 1 42.454 63.583 60.229 0.00 0.00 0.037 A ATOM 5 C UNL d 1 43.779 63.754 60.611 0.00 0.00 0.065 A ATOM 6 C UNL d 1 44.761 64.020 59.668 0.00 0.00 0.037 A ATOM 7 C UNL d 1 44.416 64.129 58.318 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 44.162 63.671 61.917 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 44.916 63.060 61.980 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 41.961 65.455 56.188 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 42.662 66.666 56.069 0.00 0.00 0.010 A ATOM 12 C UNL d 1 41.978 67.875 55.917 0.00 0.00 0.037 A ATOM 13 C UNL d 1 40.589 67.876 55.870 0.00 0.00 0.065 A ATOM 14 C UNL d 1 39.876 66.685 55.943 0.00 0.00 0.037 A ATOM 15 C UNL d 1 40.560 65.478 56.107 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 39.883 69.037 55.751 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 39.595 69.125 54.828 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL