MODEL 1 REMARK VINA RESULT: -6.3 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 -16.945 19.134 -25.381 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -18.335 19.715 -25.216 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -19.331 19.480 -26.175 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -20.599 20.060 -26.048 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -20.866 20.885 -24.961 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -19.899 21.123 -23.996 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -18.636 20.538 -24.118 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -22.078 21.489 -24.806 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -22.195 21.712 -23.867 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -15.864 20.188 -25.472 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -14.905 20.317 -24.454 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -13.962 21.349 -24.487 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -13.967 22.248 -25.546 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -14.879 22.114 -26.586 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -15.829 21.091 -26.547 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -13.082 23.285 -25.602 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -12.202 22.925 -25.800 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2 REMARK VINA RESULT: -6.3 1.189 5.917 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 -17.785 19.757 -26.505 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -16.512 20.376 -25.966 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -15.825 19.788 -24.893 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -14.678 20.389 -24.362 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -14.221 21.586 -24.902 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -14.878 22.179 -25.971 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -16.019 21.575 -26.506 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -13.121 22.219 -24.405 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -12.805 22.856 -25.068 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -18.976 19.948 -25.591 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -19.234 21.198 -25.006 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -20.276 21.355 -24.087 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -21.073 20.264 -23.761 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -20.862 19.028 -24.360 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -19.812 18.868 -25.268 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -22.082 20.368 -22.849 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -22.470 21.256 -22.924 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 3 REMARK VINA RESULT: -6.2 1.240 1.667 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 -17.709 20.058 -26.778 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -18.905 20.068 -25.849 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -19.338 21.258 -25.245 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -20.410 21.256 -24.346 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -21.047 20.057 -24.045 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -20.643 18.870 -24.638 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -19.577 18.873 -25.542 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -22.082 20.002 -23.159 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -22.913 19.931 -23.659 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -16.431 20.519 -26.112 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -15.826 19.742 -25.111 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -14.699 20.207 -24.428 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -14.165 21.448 -24.753 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -14.721 22.216 -25.769 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -15.855 21.756 -26.443 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -13.083 21.951 -24.091 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -12.850 21.336 -23.377 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4 REMARK VINA RESULT: -6.1 1.396 1.775 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 -16.787 20.268 -24.055 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -18.212 20.372 -24.558 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -18.689 19.505 -25.553 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -19.989 19.635 -26.053 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -20.813 20.642 -25.561 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -20.366 21.503 -24.570 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -19.070 21.369 -24.065 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -22.079 20.821 -26.033 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -22.209 21.766 -26.219 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -15.755 20.572 -25.118 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -15.804 21.777 -25.839 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -14.911 22.021 -26.885 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -13.955 21.065 -27.207 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -13.860 19.884 -26.481 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -14.761 19.635 -25.443 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -13.082 21.252 -28.239 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -13.571 21.639 -28.985 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 5 REMARK VINA RESULT: -6.1 1.390 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 -16.793 20.257 -24.060 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -15.781 20.563 -25.145 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -15.871 21.742 -25.900 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -14.966 21.998 -26.937 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -13.973 21.067 -27.223 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -13.859 19.900 -26.482 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -14.758 19.648 -25.442 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -13.083 21.263 -28.236 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -12.600 20.434 -28.389 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -18.226 20.346 -24.537 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -18.709 19.461 -25.515 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -20.003 19.599 -26.027 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -20.823 20.616 -25.551 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -20.380 21.476 -24.554 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -19.083 21.346 -24.052 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -22.081 20.803 -26.044 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -22.477 19.931 -26.207 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 6 REMARK VINA RESULT: -6.1 1.185 1.336 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 -17.876 20.116 -26.893 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -18.966 20.090 -25.842 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -19.610 18.890 -25.503 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -20.653 18.876 -24.570 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -21.058 20.069 -23.980 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -20.427 21.265 -24.292 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -19.381 21.278 -25.218 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -22.082 20.108 -23.082 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -22.393 19.200 -22.927 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -16.556 20.644 -26.373 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -15.830 19.925 -25.409 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -14.659 20.453 -24.857 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -14.204 21.698 -25.276 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -14.884 22.407 -26.259 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -16.060 21.885 -26.802 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -13.082 22.261 -24.742 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -12.454 21.550 -24.533 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 7 REMARK VINA RESULT: -6.0 1.677 1.953 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 -16.954 21.958 -24.119 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -18.302 21.300 -24.326 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -19.173 21.744 -25.332 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -20.439 21.169 -25.488 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -20.838 20.152 -24.629 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -19.989 19.689 -23.634 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -18.722 20.257 -23.483 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -22.070 19.576 -24.729 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -22.604 19.855 -23.966 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -15.981 21.698 -25.249 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -15.625 20.385 -25.596 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -14.657 20.142 -26.575 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -14.051 21.214 -27.220 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -14.419 22.520 -26.923 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -15.377 22.763 -25.935 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -13.082 21.021 -28.161 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -12.789 21.891 -28.479 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 8 REMARK VINA RESULT: -6.0 1.654 5.919 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 -18.270 21.752 -26.829 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -16.881 21.893 -26.243 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -15.744 21.821 -27.062 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -14.459 21.899 -26.512 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -14.312 22.042 -25.137 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -15.423 22.127 -24.309 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -16.706 22.057 -24.859 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -13.082 22.102 -24.553 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -12.429 22.345 -25.231 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -19.155 20.805 -26.048 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -20.017 21.290 -25.051 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -20.766 20.410 -24.264 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -20.664 19.041 -24.481 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -19.850 18.541 -25.490 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -19.093 19.420 -26.268 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -21.356 18.148 -23.716 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -22.233 18.521 -23.530 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 9 REMARK VINA RESULT: -6.0 1.767 2.440 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 -18.344 22.087 -25.999 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 -19.339 21.100 -25.424 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 -20.261 21.497 -24.443 0.00 0.00 0.010 A ATOM 4 C UNL d 1 -21.145 20.572 -23.876 0.00 0.00 0.037 A ATOM 5 C UNL d 1 -21.101 19.244 -24.286 0.00 0.00 0.065 A ATOM 6 C UNL d 1 -20.205 18.833 -25.263 0.00 0.00 0.037 A ATOM 7 C UNL d 1 -19.328 19.757 -25.835 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 -21.927 18.303 -23.747 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 -21.845 17.486 -24.267 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 -16.914 21.796 -25.598 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 -16.068 21.067 -26.449 0.00 0.00 0.010 A ATOM 12 C UNL d 1 -14.777 20.715 -26.044 0.00 0.00 0.037 A ATOM 13 C UNL d 1 -14.324 21.102 -24.788 0.00 0.00 0.065 A ATOM 14 C UNL d 1 -15.129 21.860 -23.946 0.00 0.00 0.037 A ATOM 15 C UNL d 1 -16.423 22.201 -24.347 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 -13.082 20.755 -24.343 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 -12.909 19.837 -24.610 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL