MODEL 1 REMARK VINA RESULT: -4.8 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 15.995 44.241 26.498 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 15.577 45.240 25.439 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 14.520 46.133 25.670 0.00 0.00 0.010 A ATOM 4 C UNL d 1 14.101 47.020 24.672 0.00 0.00 0.037 A ATOM 5 C UNL d 1 14.737 47.008 23.436 0.00 0.00 0.065 A ATOM 6 C UNL d 1 15.792 46.141 23.189 0.00 0.00 0.037 A ATOM 7 C UNL d 1 16.216 45.260 24.188 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 14.351 47.838 22.426 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 14.316 48.747 22.769 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 15.107 43.016 26.548 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 14.277 42.781 27.656 0.00 0.00 0.010 A ATOM 12 C UNL d 1 13.527 41.605 27.750 0.00 0.00 0.037 A ATOM 13 C UNL d 1 13.595 40.666 26.728 0.00 0.00 0.065 A ATOM 14 C UNL d 1 14.376 40.897 25.602 0.00 0.00 0.037 A ATOM 15 C UNL d 1 15.136 42.066 25.515 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 12.900 39.493 26.794 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 12.501 39.326 25.924 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2 REMARK VINA RESULT: -4.7 0.084 5.776 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 16.014 44.194 26.530 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 15.116 42.976 26.592 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 14.299 42.741 27.709 0.00 0.00 0.010 A ATOM 4 C UNL d 1 13.509 41.588 27.787 0.00 0.00 0.037 A ATOM 5 C UNL d 1 13.543 40.664 26.749 0.00 0.00 0.065 A ATOM 6 C UNL d 1 14.335 40.882 25.631 0.00 0.00 0.037 A ATOM 7 C UNL d 1 15.118 42.036 25.548 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 12.808 39.517 26.790 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 12.050 39.657 27.383 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 15.581 45.203 25.489 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 14.500 46.064 25.734 0.00 0.00 0.010 A ATOM 12 C UNL d 1 14.037 46.932 24.741 0.00 0.00 0.037 A ATOM 13 C UNL d 1 14.664 46.951 23.501 0.00 0.00 0.065 A ATOM 14 C UNL d 1 15.763 46.138 23.250 0.00 0.00 0.037 A ATOM 15 C UNL d 1 16.217 45.262 24.239 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 14.227 47.762 22.495 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 14.230 47.252 21.669 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 3 REMARK VINA RESULT: -4.7 0.168 6.043 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 16.020 44.386 26.443 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 15.212 43.111 26.571 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 15.229 42.143 25.555 0.00 0.00 0.010 A ATOM 4 C UNL d 1 14.442 40.990 25.651 0.00 0.00 0.037 A ATOM 5 C UNL d 1 13.629 40.808 26.764 0.00 0.00 0.065 A ATOM 6 C UNL d 1 13.605 41.747 27.786 0.00 0.00 0.037 A ATOM 7 C UNL d 1 14.396 42.895 27.694 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 12.829 39.712 26.892 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 12.423 39.727 27.774 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 15.506 45.313 25.364 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 16.135 45.369 24.110 0.00 0.00 0.010 A ATOM 12 C UNL d 1 15.723 46.291 23.144 0.00 0.00 0.037 A ATOM 13 C UNL d 1 14.670 47.153 23.425 0.00 0.00 0.065 A ATOM 14 C UNL d 1 14.005 47.088 24.643 0.00 0.00 0.037 A ATOM 15 C UNL d 1 14.425 46.175 25.613 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 14.256 48.087 22.520 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 14.808 48.878 22.624 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4 REMARK VINA RESULT: -4.7 0.730 5.863 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 15.787 44.313 26.761 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 15.036 42.997 26.756 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 15.048 42.166 25.625 0.00 0.00 0.010 A ATOM 4 C UNL d 1 14.311 40.977 25.604 0.00 0.00 0.037 A ATOM 5 C UNL d 1 13.554 40.622 26.715 0.00 0.00 0.065 A ATOM 6 C UNL d 1 13.537 41.423 27.847 0.00 0.00 0.037 A ATOM 7 C UNL d 1 14.278 42.607 27.872 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 12.803 39.484 26.732 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 12.795 39.133 27.639 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 15.106 45.393 25.950 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 13.857 45.900 26.343 0.00 0.00 0.010 A ATOM 12 C UNL d 1 13.180 46.830 25.548 0.00 0.00 0.037 A ATOM 13 C UNL d 1 13.758 47.265 24.361 0.00 0.00 0.065 A ATOM 14 C UNL d 1 15.013 46.809 23.974 0.00 0.00 0.037 A ATOM 15 C UNL d 1 15.683 45.871 24.763 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 13.119 48.150 23.542 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 13.210 49.038 23.924 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 5 REMARK VINA RESULT: -4.7 0.155 5.964 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 15.935 44.373 26.421 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 15.089 43.121 26.528 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 14.283 42.891 27.654 0.00 0.00 0.010 A ATOM 4 C UNL d 1 13.543 41.710 27.775 0.00 0.00 0.037 A ATOM 5 C UNL d 1 13.616 40.752 26.770 0.00 0.00 0.065 A ATOM 6 C UNL d 1 14.398 40.963 25.643 0.00 0.00 0.037 A ATOM 7 C UNL d 1 15.131 42.145 25.518 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 12.930 39.577 26.854 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 13.569 38.852 26.963 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 15.468 45.319 25.336 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 16.112 45.349 24.089 0.00 0.00 0.010 A ATOM 12 C UNL d 1 15.745 46.286 23.118 0.00 0.00 0.037 A ATOM 13 C UNL d 1 14.723 47.188 23.387 0.00 0.00 0.065 A ATOM 14 C UNL d 1 14.043 47.148 24.598 0.00 0.00 0.037 A ATOM 15 C UNL d 1 14.418 46.220 25.573 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 14.353 48.135 22.478 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 13.405 48.028 22.294 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 6 REMARK VINA RESULT: -4.7 0.661 1.459 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 15.793 44.333 26.741 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 15.127 45.389 25.883 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 13.883 45.929 26.243 0.00 0.00 0.010 A ATOM 4 C UNL d 1 13.244 46.865 25.423 0.00 0.00 0.037 A ATOM 5 C UNL d 1 13.849 47.257 24.233 0.00 0.00 0.065 A ATOM 6 C UNL d 1 15.083 46.744 23.863 0.00 0.00 0.037 A ATOM 7 C UNL d 1 15.725 45.814 24.685 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 13.255 48.150 23.392 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 12.301 47.968 23.371 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 15.043 43.019 26.763 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 15.092 42.150 25.661 0.00 0.00 0.010 A ATOM 12 C UNL d 1 14.326 40.981 25.638 0.00 0.00 0.037 A ATOM 13 C UNL d 1 13.518 40.670 26.725 0.00 0.00 0.065 A ATOM 14 C UNL d 1 13.486 41.494 27.844 0.00 0.00 0.037 A ATOM 15 C UNL d 1 14.242 42.669 27.861 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 12.734 39.554 26.731 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 12.718 39.198 27.635 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 7 REMARK VINA RESULT: -4.7 0.781 1.545 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 15.824 44.471 26.727 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 15.444 45.303 25.520 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 16.120 45.150 24.299 0.00 0.00 0.010 A ATOM 4 C UNL d 1 15.803 45.956 23.200 0.00 0.00 0.037 A ATOM 5 C UNL d 1 14.812 46.923 23.325 0.00 0.00 0.065 A ATOM 6 C UNL d 1 14.124 47.084 24.519 0.00 0.00 0.037 A ATOM 7 C UNL d 1 14.435 46.275 25.614 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 14.484 47.745 22.288 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 14.360 48.645 22.634 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 14.784 43.433 27.089 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 13.924 43.633 28.181 0.00 0.00 0.010 A ATOM 12 C UNL d 1 13.027 42.637 28.576 0.00 0.00 0.037 A ATOM 13 C UNL d 1 12.977 41.440 27.870 0.00 0.00 0.065 A ATOM 14 C UNL d 1 13.789 41.237 26.761 0.00 0.00 0.037 A ATOM 15 C UNL d 1 14.695 42.228 26.374 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 12.136 40.432 28.240 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 11.361 40.452 27.655 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 8 REMARK VINA RESULT: -4.2 1.522 2.203 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 12.720 45.410 27.443 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 13.397 46.172 26.322 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 12.785 47.294 25.744 0.00 0.00 0.010 A ATOM 4 C UNL d 1 13.387 47.965 24.673 0.00 0.00 0.037 A ATOM 5 C UNL d 1 14.601 47.506 24.175 0.00 0.00 0.065 A ATOM 6 C UNL d 1 15.229 46.405 24.739 0.00 0.00 0.037 A ATOM 7 C UNL d 1 14.632 45.739 25.812 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 15.215 48.114 23.121 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 14.880 49.024 23.050 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 12.802 43.908 27.280 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 12.063 43.258 26.278 0.00 0.00 0.010 A ATOM 12 C UNL d 1 12.061 41.863 26.183 0.00 0.00 0.037 A ATOM 13 C UNL d 1 12.810 41.114 27.083 0.00 0.00 0.065 A ATOM 14 C UNL d 1 13.582 41.738 28.056 0.00 0.00 0.037 A ATOM 15 C UNL d 1 13.574 43.131 28.158 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 12.813 39.750 27.043 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 12.291 39.422 27.793 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 9 REMARK VINA RESULT: -4.2 1.535 2.298 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 12.751 45.381 27.521 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 13.414 46.064 26.343 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 14.681 45.657 25.896 0.00 0.00 0.010 A ATOM 4 C UNL d 1 15.315 46.322 24.841 0.00 0.00 0.037 A ATOM 5 C UNL d 1 14.683 47.404 24.237 0.00 0.00 0.065 A ATOM 6 C UNL d 1 13.427 47.817 24.656 0.00 0.00 0.037 A ATOM 7 C UNL d 1 12.790 47.148 25.705 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 15.270 48.096 23.220 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 16.229 48.124 23.378 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 12.739 43.872 27.409 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 13.459 43.083 28.320 0.00 0.00 0.010 A ATOM 12 C UNL d 1 13.528 41.695 28.164 0.00 0.00 0.037 A ATOM 13 C UNL d 1 12.865 41.091 27.103 0.00 0.00 0.065 A ATOM 14 C UNL d 1 12.111 41.848 26.214 0.00 0.00 0.037 A ATOM 15 C UNL d 1 12.053 43.236 26.362 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 12.930 39.743 26.899 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 13.361 39.339 27.670 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL