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 36.704 -38.826 -43.833 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 37.808 -39.585 -44.541 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 39.144 -39.458 -44.133 0.00 0.00 0.010 A ATOM 4 C UNL d 1 40.168 -40.119 -44.820 0.00 0.00 0.037 A ATOM 5 C UNL d 1 39.854 -40.903 -45.925 0.00 0.00 0.065 A ATOM 6 C UNL d 1 38.539 -41.051 -46.339 0.00 0.00 0.037 A ATOM 7 C UNL d 1 37.515 -40.398 -45.648 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 40.820 -41.548 -46.639 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 40.734 -41.296 -47.574 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 36.388 -37.493 -44.475 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 37.372 -36.795 -45.193 0.00 0.00 0.010 A ATOM 12 C UNL d 1 37.112 -35.521 -45.708 0.00 0.00 0.037 A ATOM 13 C UNL d 1 35.861 -34.947 -45.517 0.00 0.00 0.065 A ATOM 14 C UNL d 1 34.859 -35.637 -44.847 0.00 0.00 0.037 A ATOM 15 C UNL d 1 35.123 -36.905 -44.321 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 35.577 -33.695 -45.979 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 36.254 -33.449 -46.630 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2 REMARK VINA RESULT: -4.7 0.074 5.816 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 36.696 -38.817 -43.795 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 36.365 -37.487 -44.441 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 37.328 -36.789 -45.184 0.00 0.00 0.010 A ATOM 4 C UNL d 1 37.037 -35.537 -45.737 0.00 0.00 0.037 A ATOM 5 C UNL d 1 35.779 -34.978 -45.538 0.00 0.00 0.065 A ATOM 6 C UNL d 1 34.808 -35.656 -44.816 0.00 0.00 0.037 A ATOM 7 C UNL d 1 35.096 -36.909 -44.270 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 35.456 -33.752 -46.038 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 35.796 -33.071 -45.433 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 37.794 -39.572 -44.510 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 39.135 -39.420 -44.123 0.00 0.00 0.010 A ATOM 12 C UNL d 1 40.161 -40.042 -44.841 0.00 0.00 0.037 A ATOM 13 C UNL d 1 39.847 -40.830 -45.942 0.00 0.00 0.065 A ATOM 14 C UNL d 1 38.524 -41.029 -46.318 0.00 0.00 0.037 A ATOM 15 C UNL d 1 37.500 -40.397 -45.608 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 40.820 -41.431 -46.686 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 40.390 -41.985 -47.358 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 3 REMARK VINA RESULT: -4.6 0.227 5.946 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 36.890 -38.713 -43.979 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 36.523 -37.369 -44.574 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 37.474 -36.608 -45.270 0.00 0.00 0.010 A ATOM 4 C UNL d 1 37.147 -35.344 -45.774 0.00 0.00 0.037 A ATOM 5 C UNL d 1 35.869 -34.837 -45.573 0.00 0.00 0.065 A ATOM 6 C UNL d 1 34.910 -35.577 -44.896 0.00 0.00 0.037 A ATOM 7 C UNL d 1 35.233 -36.843 -44.400 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 35.511 -33.602 -46.026 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 34.568 -33.463 -45.835 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 37.944 -39.452 -44.774 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 37.589 -40.202 -45.907 0.00 0.00 0.010 A ATOM 12 C UNL d 1 38.544 -40.962 -46.589 0.00 0.00 0.037 A ATOM 13 C UNL d 1 39.862 -40.962 -46.147 0.00 0.00 0.065 A ATOM 14 C UNL d 1 40.244 -40.194 -45.055 0.00 0.00 0.037 A ATOM 15 C UNL d 1 39.287 -39.445 -44.365 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 40.819 -41.712 -46.768 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 41.578 -41.793 -46.168 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4 REMARK VINA RESULT: -4.6 0.800 5.805 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 36.628 -38.670 -43.953 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 36.178 -37.496 -44.798 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 35.240 -36.574 -44.308 0.00 0.00 0.010 A ATOM 4 C UNL d 1 34.787 -35.520 -45.108 0.00 0.00 0.037 A ATOM 5 C UNL d 1 35.268 -35.392 -46.406 0.00 0.00 0.065 A ATOM 6 C UNL d 1 36.204 -36.285 -46.908 0.00 0.00 0.037 A ATOM 7 C UNL d 1 36.662 -37.334 -46.106 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 34.840 -34.394 -47.230 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 34.757 -34.750 -48.131 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 37.757 -39.459 -44.580 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 39.090 -39.048 -44.419 0.00 0.00 0.010 A ATOM 12 C UNL d 1 40.128 -39.719 -45.073 0.00 0.00 0.037 A ATOM 13 C UNL d 1 39.837 -40.812 -45.880 0.00 0.00 0.065 A ATOM 14 C UNL d 1 38.529 -41.261 -46.020 0.00 0.00 0.037 A ATOM 15 C UNL d 1 37.491 -40.584 -45.377 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 40.817 -41.476 -46.558 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 40.972 -42.326 -46.114 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 5 REMARK VINA RESULT: -4.5 0.338 1.292 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 36.652 -38.531 -43.795 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 37.767 -39.320 -44.450 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 39.086 -39.226 -43.982 0.00 0.00 0.010 A ATOM 4 C UNL d 1 40.123 -39.915 -44.622 0.00 0.00 0.037 A ATOM 5 C UNL d 1 39.840 -40.694 -45.738 0.00 0.00 0.065 A ATOM 6 C UNL d 1 38.541 -40.810 -46.211 0.00 0.00 0.037 A ATOM 7 C UNL d 1 37.504 -40.129 -45.568 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 40.820 -41.366 -46.406 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 41.345 -41.869 -45.761 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 36.358 -37.220 -44.491 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 35.078 -36.646 -44.421 0.00 0.00 0.010 A ATOM 12 C UNL d 1 34.776 -35.485 -45.139 0.00 0.00 0.037 A ATOM 13 C UNL d 1 35.758 -34.888 -45.920 0.00 0.00 0.065 A ATOM 14 C UNL d 1 37.042 -35.415 -45.971 0.00 0.00 0.037 A ATOM 15 C UNL d 1 37.341 -36.582 -45.263 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 35.496 -33.770 -46.658 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 36.193 -33.118 -46.482 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 6 REMARK VINA RESULT: -4.5 1.743 6.023 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 38.661 -37.048 -45.306 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 37.409 -36.225 -45.530 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 37.428 -35.099 -46.366 0.00 0.00 0.010 A ATOM 4 C UNL d 1 36.283 -34.310 -46.530 0.00 0.00 0.037 A ATOM 5 C UNL d 1 35.118 -34.646 -45.850 0.00 0.00 0.065 A ATOM 6 C UNL d 1 35.074 -35.762 -45.027 0.00 0.00 0.037 A ATOM 7 C UNL d 1 36.214 -36.554 -44.868 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 33.986 -33.897 -45.962 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 34.154 -33.174 -46.590 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 38.375 -38.500 -44.994 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 37.811 -39.342 -45.967 0.00 0.00 0.010 A ATOM 12 C UNL d 1 37.457 -40.658 -45.655 0.00 0.00 0.037 A ATOM 13 C UNL d 1 37.679 -41.141 -44.371 0.00 0.00 0.065 A ATOM 14 C UNL d 1 38.275 -40.340 -43.405 0.00 0.00 0.037 A ATOM 15 C UNL d 1 38.616 -39.021 -43.713 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 37.323 -42.410 -44.018 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 38.099 -42.848 -43.633 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 7 REMARK VINA RESULT: -4.5 1.732 2.333 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 38.594 -37.088 -45.247 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 38.304 -38.547 -44.958 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 37.768 -39.384 -45.949 0.00 0.00 0.010 A ATOM 4 C UNL d 1 37.453 -40.717 -45.665 0.00 0.00 0.037 A ATOM 5 C UNL d 1 37.668 -41.213 -44.384 0.00 0.00 0.065 A ATOM 6 C UNL d 1 38.207 -40.406 -43.392 0.00 0.00 0.037 A ATOM 7 C UNL d 1 38.529 -39.077 -43.677 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 37.357 -42.498 -44.055 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 37.959 -43.094 -44.532 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 37.347 -36.273 -45.514 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 37.388 -35.168 -46.380 0.00 0.00 0.010 A ATOM 12 C UNL d 1 36.264 -34.356 -46.557 0.00 0.00 0.037 A ATOM 13 C UNL d 1 35.089 -34.656 -45.876 0.00 0.00 0.065 A ATOM 14 C UNL d 1 35.013 -35.768 -45.047 0.00 0.00 0.037 A ATOM 15 C UNL d 1 36.141 -36.572 -44.861 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 33.978 -33.873 -45.999 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 34.178 -33.000 -45.623 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 8 REMARK VINA RESULT: -4.4 1.732 2.570 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 38.691 -37.098 -45.325 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 38.369 -38.544 -45.008 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 37.801 -39.384 -45.978 0.00 0.00 0.010 A ATOM 4 C UNL d 1 37.457 -40.704 -45.667 0.00 0.00 0.037 A ATOM 5 C UNL d 1 37.674 -41.183 -44.380 0.00 0.00 0.065 A ATOM 6 C UNL d 1 38.245 -40.373 -43.409 0.00 0.00 0.037 A ATOM 7 C UNL d 1 38.596 -39.057 -43.720 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 37.335 -42.454 -44.025 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 36.784 -42.836 -44.730 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 37.462 -36.223 -45.441 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 36.241 -36.629 -44.878 0.00 0.00 0.010 A ATOM 12 C UNL d 1 35.081 -35.870 -45.062 0.00 0.00 0.037 A ATOM 13 C UNL d 1 35.142 -34.695 -45.801 0.00 0.00 0.065 A ATOM 14 C UNL d 1 36.348 -34.252 -46.332 0.00 0.00 0.037 A ATOM 15 C UNL d 1 37.504 -35.017 -46.158 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 34.028 -33.941 -46.029 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 33.253 -34.447 -45.737 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 9 REMARK VINA RESULT: -4.4 1.765 2.307 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 38.583 -37.059 -45.272 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 38.230 -38.485 -44.904 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 38.612 -39.025 -43.667 0.00 0.00 0.010 A ATOM 4 C UNL d 1 38.331 -40.359 -43.350 0.00 0.00 0.037 A ATOM 5 C UNL d 1 37.673 -41.157 -44.278 0.00 0.00 0.065 A ATOM 6 C UNL d 1 37.276 -40.642 -45.504 0.00 0.00 0.037 A ATOM 7 C UNL d 1 37.550 -39.308 -45.817 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 37.396 -42.468 -44.024 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 36.447 -42.552 -43.832 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 37.373 -36.163 -45.421 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 36.152 -36.506 -44.817 0.00 0.00 0.010 A ATOM 12 C UNL d 1 35.007 -35.732 -45.029 0.00 0.00 0.037 A ATOM 13 C UNL d 1 35.084 -34.603 -45.837 0.00 0.00 0.065 A ATOM 14 C UNL d 1 36.290 -34.222 -46.410 0.00 0.00 0.037 A ATOM 15 C UNL d 1 37.431 -35.003 -46.208 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 33.984 -33.837 -46.092 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 33.467 -34.269 -46.791 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL