MODEL 1 REMARK VINA RESULT: 11.9 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 23.042 -3.504 1.040 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 23.974 -3.670 -0.143 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 25.365 -3.713 0.038 0.00 0.00 0.010 A ATOM 4 C UNL d 1 26.227 -3.814 -1.060 0.00 0.00 0.037 A ATOM 5 C UNL d 1 25.695 -3.864 -2.344 0.00 0.00 0.065 A ATOM 6 C UNL d 1 24.323 -3.834 -2.545 0.00 0.00 0.037 A ATOM 7 C UNL d 1 23.462 -3.741 -1.448 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 26.495 -3.941 -3.445 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 26.499 -4.860 -3.760 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 22.248 -4.753 1.354 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 20.929 -4.895 0.895 0.00 0.00 0.010 A ATOM 12 C UNL d 1 20.159 -6.003 1.261 0.00 0.00 0.037 A ATOM 13 C UNL d 1 20.712 -6.980 2.080 0.00 0.00 0.065 A ATOM 14 C UNL d 1 22.029 -6.882 2.512 0.00 0.00 0.037 A ATOM 15 C UNL d 1 22.794 -5.768 2.156 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 19.986 -8.063 2.484 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 19.315 -8.249 1.807 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2 REMARK VINA RESULT: 12.1 1.510 6.446 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 20.837 -4.795 1.897 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 20.436 -6.244 2.086 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 19.119 -6.663 1.846 0.00 0.00 0.010 A ATOM 4 C UNL d 1 18.738 -7.991 2.072 0.00 0.00 0.037 A ATOM 5 C UNL d 1 19.677 -8.900 2.547 0.00 0.00 0.065 A ATOM 6 C UNL d 1 20.987 -8.509 2.781 0.00 0.00 0.037 A ATOM 7 C UNL d 1 21.370 -7.185 2.549 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 19.348 -10.197 2.802 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 18.660 -10.472 2.172 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 21.827 -4.591 0.771 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 23.084 -4.017 1.021 0.00 0.00 0.010 A ATOM 12 C UNL d 1 23.965 -3.740 -0.029 0.00 0.00 0.037 A ATOM 13 C UNL d 1 23.596 -4.050 -1.332 0.00 0.00 0.065 A ATOM 14 C UNL d 1 22.375 -4.658 -1.598 0.00 0.00 0.037 A ATOM 15 C UNL d 1 21.490 -4.923 -0.551 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 24.414 -3.770 -2.388 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 24.313 -2.831 -2.610 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 3 REMARK VINA RESULT: 12.2 1.529 2.435 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 20.843 -4.835 1.953 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 21.816 -4.595 0.816 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 23.065 -4.001 1.052 0.00 0.00 0.010 A ATOM 4 C UNL d 1 23.941 -3.732 -0.006 0.00 0.00 0.037 A ATOM 5 C UNL d 1 23.562 -4.052 -1.305 0.00 0.00 0.065 A ATOM 6 C UNL d 1 22.336 -4.649 -1.560 0.00 0.00 0.037 A ATOM 7 C UNL d 1 21.464 -4.924 -0.503 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 24.372 -3.790 -2.369 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 23.847 -3.868 -3.184 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 20.446 -6.287 2.103 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 19.130 -6.699 1.838 0.00 0.00 0.010 A ATOM 12 C UNL d 1 18.736 -8.021 2.066 0.00 0.00 0.037 A ATOM 13 C UNL d 1 19.661 -8.939 2.548 0.00 0.00 0.065 A ATOM 14 C UNL d 1 20.980 -8.563 2.777 0.00 0.00 0.037 A ATOM 15 C UNL d 1 21.370 -7.240 2.561 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 19.310 -10.231 2.811 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 18.565 -10.467 2.234 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4 REMARK VINA RESULT: 12.4 1.386 2.401 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 21.462 -4.665 2.025 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 22.201 -4.424 0.724 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 21.671 -4.866 -0.497 0.00 0.00 0.010 A ATOM 4 C UNL d 1 22.379 -4.689 -1.691 0.00 0.00 0.037 A ATOM 5 C UNL d 1 23.626 -4.074 -1.661 0.00 0.00 0.065 A ATOM 6 C UNL d 1 24.164 -3.619 -0.466 0.00 0.00 0.037 A ATOM 7 C UNL d 1 23.454 -3.790 0.725 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 24.362 -3.898 -2.795 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 24.499 -4.765 -3.212 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 20.910 -6.069 2.147 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 19.584 -6.349 1.778 0.00 0.00 0.010 A ATOM 12 C UNL d 1 19.041 -7.622 1.977 0.00 0.00 0.037 A ATOM 13 C UNL d 1 19.828 -8.623 2.535 0.00 0.00 0.065 A ATOM 14 C UNL d 1 21.154 -8.379 2.869 0.00 0.00 0.037 A ATOM 15 C UNL d 1 21.693 -7.104 2.681 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 19.327 -9.870 2.772 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 18.374 -9.789 2.937 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 5 REMARK VINA RESULT: 12.4 1.359 6.188 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 21.336 -4.559 1.899 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 20.850 -5.969 2.162 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 21.715 -6.941 2.689 0.00 0.00 0.010 A ATOM 4 C UNL d 1 21.279 -8.257 2.882 0.00 0.00 0.037 A ATOM 5 C UNL d 1 19.977 -8.603 2.539 0.00 0.00 0.065 A ATOM 6 C UNL d 1 19.102 -7.656 2.027 0.00 0.00 0.037 A ATOM 7 C UNL d 1 19.534 -6.340 1.841 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 19.514 -9.876 2.689 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 18.544 -9.862 2.633 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 22.186 -4.441 0.652 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 23.455 -3.843 0.707 0.00 0.00 0.010 A ATOM 12 C UNL d 1 24.204 -3.648 -0.457 0.00 0.00 0.037 A ATOM 13 C UNL d 1 23.689 -4.062 -1.680 0.00 0.00 0.065 A ATOM 14 C UNL d 1 22.454 -4.694 -1.753 0.00 0.00 0.037 A ATOM 15 C UNL d 1 21.701 -4.878 -0.591 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 24.375 -3.864 -2.843 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 24.645 -4.731 -3.188 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 6 REMARK VINA RESULT: 12.6 1.383 6.215 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 21.596 -4.644 2.058 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 20.999 -6.030 2.181 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 19.674 -6.280 1.791 0.00 0.00 0.010 A ATOM 4 C UNL d 1 19.108 -7.549 1.954 0.00 0.00 0.037 A ATOM 5 C UNL d 1 19.867 -8.570 2.516 0.00 0.00 0.065 A ATOM 6 C UNL d 1 21.182 -8.348 2.897 0.00 0.00 0.037 A ATOM 7 C UNL d 1 21.751 -7.083 2.728 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 19.352 -9.816 2.713 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 18.716 -9.775 3.447 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 22.274 -4.400 0.727 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 21.690 -4.859 -0.466 0.00 0.00 0.010 A ATOM 12 C UNL d 1 22.357 -4.720 -1.687 0.00 0.00 0.037 A ATOM 13 C UNL d 1 23.605 -4.110 -1.720 0.00 0.00 0.065 A ATOM 14 C UNL d 1 24.182 -3.611 -0.559 0.00 0.00 0.037 A ATOM 15 C UNL d 1 23.522 -3.761 0.663 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 24.301 -3.980 -2.887 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 24.255 -4.824 -3.365 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 7 REMARK VINA RESULT: 12.7 1.374 2.382 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 21.418 -4.542 1.959 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 22.218 -4.420 0.679 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 23.482 -3.811 0.676 0.00 0.00 0.010 A ATOM 4 C UNL d 1 24.197 -3.653 -0.517 0.00 0.00 0.037 A ATOM 5 C UNL d 1 23.643 -4.099 -1.711 0.00 0.00 0.065 A ATOM 6 C UNL d 1 22.400 -4.715 -1.729 0.00 0.00 0.037 A ATOM 7 C UNL d 1 21.688 -4.880 -0.538 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 24.292 -3.948 -2.900 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 24.371 -2.998 -3.091 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 20.905 -5.943 2.213 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 21.756 -6.930 2.737 0.00 0.00 0.010 A ATOM 12 C UNL d 1 21.314 -8.248 2.885 0.00 0.00 0.037 A ATOM 13 C UNL d 1 20.015 -8.581 2.521 0.00 0.00 0.065 A ATOM 14 C UNL d 1 19.143 -7.612 2.040 0.00 0.00 0.037 A ATOM 15 C UNL d 1 19.588 -6.297 1.880 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 19.554 -9.861 2.623 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 19.771 -10.329 1.800 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 8 REMARK VINA RESULT: 14.1 1.294 1.912 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 21.050 -4.873 0.709 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 22.311 -4.437 -0.008 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 23.353 -3.806 0.689 0.00 0.00 0.010 A ATOM 4 C UNL d 1 24.495 -3.357 0.016 0.00 0.00 0.037 A ATOM 5 C UNL d 1 24.591 -3.533 -1.360 0.00 0.00 0.065 A ATOM 6 C UNL d 1 23.577 -4.164 -2.067 0.00 0.00 0.037 A ATOM 7 C UNL d 1 22.440 -4.619 -1.394 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 25.674 -3.094 -2.061 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 26.456 -3.591 -1.766 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 21.264 -6.052 1.633 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 20.246 -6.998 1.831 0.00 0.00 0.010 A ATOM 12 C UNL d 1 20.404 -8.036 2.754 0.00 0.00 0.037 A ATOM 13 C UNL d 1 21.589 -8.138 3.473 0.00 0.00 0.065 A ATOM 14 C UNL d 1 22.627 -7.238 3.263 0.00 0.00 0.037 A ATOM 15 C UNL d 1 22.463 -6.194 2.349 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 21.773 -9.119 4.404 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 22.499 -9.691 4.104 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL