MODEL 1 REMARK VINA RESULT: -6.9 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 -9.049 -3.515 1.115 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -8.087 -4.008 2.177 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -7.476 -3.110 3.065 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -6.548 -3.560 4.011 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -6.225 -4.911 4.063 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -6.826 -5.818 3.201 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -7.758 -5.370 2.262 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -5.312 -5.393 4.952 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -5.779 -5.927 5.617 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -8.382 -2.678 0.046 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -7.413 -3.239 -0.800 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -6.726 -2.447 -1.726 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -7.017 -1.091 -1.816 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -8.003 -0.523 -1.018 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -8.679 -1.312 -0.085 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -6.351 -0.278 -2.686 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -7.003 0.276 -3.145 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2 REMARK VINA RESULT: -6.9 0.428 5.899 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 -8.790 -3.893 1.064 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -8.205 -2.959 0.025 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -7.188 -3.391 -0.841 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -6.613 -2.512 -1.764 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -7.051 -1.193 -1.817 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -8.062 -0.747 -0.979 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -8.642 -1.627 -0.061 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -6.506 -0.295 -2.686 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -5.717 -0.694 -3.089 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -7.894 -4.084 2.268 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -7.507 -2.985 3.052 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -6.605 -3.142 4.108 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -6.096 -4.404 4.392 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -6.497 -5.513 3.657 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -7.389 -5.353 2.593 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -5.192 -4.596 5.396 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -4.738 -3.753 5.561 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 3 REMARK VINA RESULT: -6.5 0.812 1.553 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 -8.556 -3.943 1.665 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -7.580 -3.996 2.822 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -7.284 -2.844 3.567 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -6.344 -2.884 4.603 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -5.692 -4.078 4.889 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -5.976 -5.231 4.172 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -6.921 -5.194 3.143 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -4.753 -4.160 5.874 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -4.033 -3.541 5.667 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -8.114 -3.016 0.553 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -8.682 -1.739 0.421 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -8.347 -0.916 -0.658 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -7.432 -1.364 -1.603 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -6.826 -2.607 -1.470 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -7.170 -3.435 -0.398 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -7.099 -0.604 -2.686 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -7.919 -0.299 -3.108 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4 REMARK VINA RESULT: -6.5 1.288 2.149 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 -7.104 -4.409 -0.578 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -6.741 -4.716 0.861 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -7.568 -5.526 1.654 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -7.259 -5.765 2.998 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -6.123 -5.186 3.551 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -5.285 -4.391 2.783 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -5.590 -4.157 1.439 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -5.792 -5.373 4.860 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -6.611 -5.466 5.376 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -7.428 -2.950 -0.814 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -8.360 -2.285 -0.001 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -8.733 -0.965 -0.274 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -8.164 -0.302 -1.355 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -7.209 -0.927 -2.148 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -6.846 -2.250 -1.883 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -8.522 0.976 -1.673 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -7.979 1.584 -1.144 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 5 REMARK VINA RESULT: -6.5 1.430 2.015 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 -7.059 -5.475 -0.423 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -6.490 -5.521 0.980 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -7.335 -5.497 2.100 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -6.806 -5.487 3.396 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -5.427 -5.492 3.571 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -4.573 -5.526 2.478 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -5.101 -5.544 1.184 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -4.865 -5.462 4.812 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -4.748 -6.376 5.122 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -6.916 -4.120 -1.082 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -6.009 -3.932 -2.137 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -5.804 -2.663 -2.686 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -6.518 -1.578 -2.189 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -7.451 -1.749 -1.174 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -7.646 -3.015 -0.617 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -6.327 -0.319 -2.677 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -6.730 -0.270 -3.560 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 6 REMARK VINA RESULT: -6.5 1.363 1.882 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 -7.144 -5.350 -0.231 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -6.521 -5.349 1.150 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -5.130 -5.255 1.311 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -4.552 -5.306 2.584 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -5.368 -5.461 3.699 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -6.746 -5.545 3.564 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -7.324 -5.486 2.293 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -4.850 -5.537 4.958 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -5.415 -5.021 5.557 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -7.027 -4.019 -0.941 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -6.163 -3.867 -2.037 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -5.981 -2.618 -2.637 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -6.674 -1.516 -2.148 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -7.566 -1.651 -1.091 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -7.738 -2.898 -0.484 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -6.504 -0.274 -2.686 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -5.558 -0.149 -2.870 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 7 REMARK VINA RESULT: -6.4 1.268 5.949 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 -7.049 -4.448 -0.512 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -7.444 -3.023 -0.839 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -6.841 -2.336 -1.904 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -7.170 -1.002 -2.173 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -8.099 -0.352 -1.368 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -8.715 -1.015 -0.317 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -8.393 -2.349 -0.053 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -8.435 0.952 -1.578 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -9.234 1.153 -1.062 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -6.696 -4.650 0.946 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -5.513 -4.110 1.476 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -5.136 -4.373 2.796 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -5.949 -5.168 3.595 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -7.145 -5.678 3.105 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -7.515 -5.425 1.781 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -5.604 -5.472 4.880 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -5.055 -6.274 4.866 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 8 REMARK VINA RESULT: -6.4 2.618 3.546 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 -8.377 -1.564 -0.308 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -8.172 -1.493 1.191 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -8.637 -2.517 2.030 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -8.493 -2.426 3.419 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -7.889 -1.301 3.971 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -7.413 -0.282 3.159 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -7.549 -0.376 1.772 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -7.746 -1.158 5.318 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -8.617 -1.264 5.735 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -7.462 -2.557 -0.990 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -7.420 -3.896 -0.569 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -6.510 -4.795 -1.133 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -5.645 -4.359 -2.130 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -5.697 -3.050 -2.592 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -6.599 -2.149 -2.020 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -4.722 -5.197 -2.686 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -4.361 -4.768 -3.478 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 9 REMARK VINA RESULT: -6.4 1.073 1.668 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 -8.551 -4.146 0.691 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -7.447 -4.727 1.550 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -7.235 -4.266 2.858 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -6.182 -4.767 3.631 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -5.333 -5.727 3.091 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -5.532 -6.206 1.804 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -6.588 -5.711 1.034 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -4.282 -6.230 3.798 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -4.278 -7.197 3.701 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -8.098 -2.975 -0.153 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -8.646 -1.697 0.045 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -8.300 -0.634 -0.793 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -7.395 -0.842 -1.827 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -6.808 -2.088 -2.016 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -7.163 -3.153 -1.185 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -7.052 0.162 -2.685 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -6.640 0.875 -2.170 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL