MODEL 1 REMARK VINA RESULT: -5.0 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 10.041 3.162 -11.286 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 10.680 4.299 -12.058 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 11.122 5.456 -11.399 0.00 0.00 0.010 A ATOM 4 C UNL d 1 11.665 6.526 -12.119 0.00 0.00 0.037 A ATOM 5 C UNL d 1 11.757 6.441 -13.503 0.00 0.00 0.065 A ATOM 6 C UNL d 1 11.336 5.302 -14.174 0.00 0.00 0.037 A ATOM 7 C UNL d 1 10.801 4.230 -13.455 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 12.259 7.466 -14.249 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 11.756 7.520 -15.079 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 10.881 2.682 -10.124 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 12.114 2.047 -10.347 0.00 0.00 0.010 A ATOM 12 C UNL d 1 12.849 1.518 -9.282 0.00 0.00 0.037 A ATOM 13 C UNL d 1 12.358 1.633 -7.987 0.00 0.00 0.065 A ATOM 14 C UNL d 1 11.162 2.295 -7.738 0.00 0.00 0.037 A ATOM 15 C UNL d 1 10.422 2.812 -8.804 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 13.031 1.106 -6.923 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 12.902 1.694 -6.161 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 2 REMARK VINA RESULT: -5.0 0.049 6.082 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 10.057 3.166 -11.257 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 10.909 2.664 -10.109 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 12.123 2.003 -10.350 0.00 0.00 0.010 A ATOM 4 C UNL d 1 12.884 1.494 -9.292 0.00 0.00 0.037 A ATOM 5 C UNL d 1 12.424 1.642 -7.988 0.00 0.00 0.065 A ATOM 6 C UNL d 1 11.233 2.302 -7.725 0.00 0.00 0.037 A ATOM 7 C UNL d 1 10.476 2.816 -8.782 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 13.120 1.145 -6.926 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 12.702 1.461 -6.107 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 10.708 4.283 -12.042 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 11.171 5.438 -11.390 0.00 0.00 0.010 A ATOM 12 C UNL d 1 11.687 6.513 -12.121 0.00 0.00 0.037 A ATOM 13 C UNL d 1 11.754 6.430 -13.506 0.00 0.00 0.065 A ATOM 14 C UNL d 1 11.341 5.280 -14.169 0.00 0.00 0.037 A ATOM 15 C UNL d 1 10.814 4.212 -13.440 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 12.225 7.467 -14.258 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 12.930 7.129 -14.834 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 3 REMARK VINA RESULT: -4.9 0.417 5.813 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 10.074 3.294 -11.302 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 10.819 2.679 -10.136 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 10.320 2.782 -8.829 0.00 0.00 0.010 A ATOM 4 C UNL d 1 11.036 2.258 -7.746 0.00 0.00 0.037 A ATOM 5 C UNL d 1 12.259 1.637 -7.972 0.00 0.00 0.065 A ATOM 6 C UNL d 1 12.766 1.515 -9.258 0.00 0.00 0.037 A ATOM 7 C UNL d 1 12.048 2.031 -10.340 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 13.002 1.131 -6.947 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 13.841 1.621 -6.902 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 10.836 4.415 -11.975 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 11.128 4.358 -13.347 0.00 0.00 0.010 A ATOM 12 C UNL d 1 11.912 5.344 -13.952 0.00 0.00 0.037 A ATOM 13 C UNL d 1 12.397 6.399 -13.189 0.00 0.00 0.065 A ATOM 14 C UNL d 1 12.085 6.499 -11.838 0.00 0.00 0.037 A ATOM 15 C UNL d 1 11.311 5.507 -11.231 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 13.188 7.367 -13.735 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 13.949 7.506 -13.147 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 4 REMARK VINA RESULT: -4.9 0.305 1.284 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 10.064 3.323 -11.249 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 10.854 4.407 -11.952 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 11.307 5.536 -11.252 0.00 0.00 0.010 A ATOM 4 C UNL d 1 11.992 6.561 -11.913 0.00 0.00 0.037 A ATOM 5 C UNL d 1 12.218 6.460 -13.281 0.00 0.00 0.065 A ATOM 6 C UNL d 1 11.789 5.348 -13.991 0.00 0.00 0.037 A ATOM 7 C UNL d 1 11.111 4.321 -13.330 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 12.862 7.443 -13.972 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 12.213 7.906 -14.529 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 10.818 2.677 -10.108 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 10.338 2.770 -8.791 0.00 0.00 0.010 A ATOM 12 C UNL d 1 11.079 2.257 -7.722 0.00 0.00 0.037 A ATOM 13 C UNL d 1 12.298 1.638 -7.969 0.00 0.00 0.065 A ATOM 14 C UNL d 1 12.773 1.497 -9.267 0.00 0.00 0.037 A ATOM 15 C UNL d 1 12.038 2.021 -10.334 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 13.065 1.149 -6.952 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 12.476 0.759 -6.286 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 5 REMARK VINA RESULT: -4.7 1.459 6.134 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 12.768 3.055 -11.227 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 12.254 2.444 -9.940 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 12.804 1.256 -9.437 0.00 0.00 0.010 A ATOM 4 C UNL d 1 12.293 0.665 -8.276 0.00 0.00 0.037 A ATOM 5 C UNL d 1 11.223 1.263 -7.620 0.00 0.00 0.065 A ATOM 6 C UNL d 1 10.670 2.444 -8.093 0.00 0.00 0.037 A ATOM 7 C UNL d 1 11.185 3.038 -9.248 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 10.678 0.713 -6.498 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 10.728 -0.255 -6.571 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 11.894 4.175 -11.749 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 12.179 5.512 -11.427 0.00 0.00 0.010 A ATOM 12 C UNL d 1 11.322 6.541 -11.827 0.00 0.00 0.037 A ATOM 13 C UNL d 1 10.182 6.237 -12.562 0.00 0.00 0.065 A ATOM 14 C UNL d 1 9.902 4.926 -12.928 0.00 0.00 0.037 A ATOM 15 C UNL d 1 10.752 3.896 -12.517 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 9.305 7.209 -12.948 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 9.251 7.869 -12.238 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 6 REMARK VINA RESULT: -4.7 1.457 1.682 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 12.687 3.086 -11.261 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 11.824 4.236 -11.740 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 12.122 5.558 -11.379 0.00 0.00 0.010 A ATOM 4 C UNL d 1 11.295 6.613 -11.779 0.00 0.00 0.037 A ATOM 5 C UNL d 1 10.161 6.343 -12.536 0.00 0.00 0.065 A ATOM 6 C UNL d 1 9.853 5.044 -12.914 0.00 0.00 0.037 A ATOM 7 C UNL d 1 10.683 3.991 -12.521 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 9.313 7.335 -12.931 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 9.671 7.745 -13.737 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 12.217 2.491 -9.952 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 12.809 1.323 -9.445 0.00 0.00 0.010 A ATOM 12 C UNL d 1 12.316 0.717 -8.285 0.00 0.00 0.037 A ATOM 13 C UNL d 1 11.235 1.287 -7.621 0.00 0.00 0.065 A ATOM 14 C UNL d 1 10.661 2.465 -8.081 0.00 0.00 0.037 A ATOM 15 C UNL d 1 11.146 3.063 -9.247 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 10.706 0.712 -6.502 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 11.408 0.642 -5.835 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 7 REMARK VINA RESULT: -4.6 1.832 2.997 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 11.730 3.269 -8.248 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 11.228 3.720 -9.605 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 10.403 2.891 -10.379 0.00 0.00 0.010 A ATOM 4 C UNL d 1 9.983 3.287 -11.654 0.00 0.00 0.037 A ATOM 5 C UNL d 1 10.398 4.515 -12.158 0.00 0.00 0.065 A ATOM 6 C UNL d 1 11.205 5.355 -11.406 0.00 0.00 0.037 A ATOM 7 C UNL d 1 11.618 4.963 -10.130 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 10.032 4.934 -13.403 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 10.382 4.305 -14.056 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 12.633 2.058 -8.317 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 13.915 2.154 -8.883 0.00 0.00 0.010 A ATOM 12 C UNL d 1 14.717 1.019 -9.035 0.00 0.00 0.037 A ATOM 13 C UNL d 1 14.243 -0.217 -8.609 0.00 0.00 0.065 A ATOM 14 C UNL d 1 12.994 -0.329 -8.008 0.00 0.00 0.037 A ATOM 15 C UNL d 1 12.189 0.804 -7.868 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 14.981 -1.353 -8.765 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 14.793 -1.943 -8.017 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 8 REMARK VINA RESULT: -4.6 1.831 6.136 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 11.787 3.316 -8.259 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 12.669 2.087 -8.341 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 13.945 2.155 -8.921 0.00 0.00 0.010 A ATOM 4 C UNL d 1 14.737 1.008 -9.043 0.00 0.00 0.037 A ATOM 5 C UNL d 1 14.248 -0.212 -8.590 0.00 0.00 0.065 A ATOM 6 C UNL d 1 12.994 -0.300 -8.003 0.00 0.00 0.037 A ATOM 7 C UNL d 1 12.206 0.846 -7.874 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 14.975 -1.359 -8.706 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 15.782 -1.164 -9.213 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 11.255 3.761 -9.604 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 10.423 2.917 -10.358 0.00 0.00 0.010 A ATOM 12 C UNL d 1 10.006 3.284 -11.640 0.00 0.00 0.037 A ATOM 13 C UNL d 1 10.410 4.504 -12.169 0.00 0.00 0.065 A ATOM 14 C UNL d 1 11.199 5.373 -11.425 0.00 0.00 0.037 A ATOM 15 C UNL d 1 11.625 5.001 -10.148 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 10.049 4.887 -13.428 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 10.331 5.807 -13.559 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL MODEL 9 REMARK VINA RESULT: -4.6 1.727 6.165 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 12.458 4.214 -9.008 0.00 0.00 0.077 C ENDROOT BRANCH 1 2 ATOM 2 C UNL d 1 12.613 2.725 -8.772 0.00 0.00 -0.054 A ATOM 3 C UNL d 1 11.766 2.046 -7.882 0.00 0.00 0.010 A ATOM 4 C UNL d 1 11.943 0.682 -7.626 0.00 0.00 0.037 A ATOM 5 C UNL d 1 12.976 -0.003 -8.256 0.00 0.00 0.065 A ATOM 6 C UNL d 1 13.818 0.646 -9.147 0.00 0.00 0.037 A ATOM 7 C UNL d 1 13.637 2.006 -9.409 0.00 0.00 0.010 A BRANCH 5 8 ATOM 8 O UNL d 1 13.201 -1.327 -8.021 0.00 0.00 -0.361 OA ATOM 9 H UNL d 1 13.038 -1.507 -7.080 0.00 0.00 0.217 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 C UNL d 1 11.651 4.542 -10.245 0.00 0.00 -0.054 A ATOM 11 C UNL d 1 11.682 5.833 -10.796 0.00 0.00 0.010 A ATOM 12 C UNL d 1 10.866 6.167 -11.881 0.00 0.00 0.037 A ATOM 13 C UNL d 1 10.025 5.205 -12.427 0.00 0.00 0.065 A ATOM 14 C UNL d 1 10.009 3.909 -11.925 0.00 0.00 0.037 A ATOM 15 C UNL d 1 10.815 3.579 -10.833 0.00 0.00 0.010 A BRANCH 13 16 ATOM 16 O UNL d 1 9.193 5.497 -13.468 0.00 0.00 -0.361 OA ATOM 17 H UNL d 1 9.596 6.211 -13.989 0.00 0.00 0.217 HD ENDBRANCH 13 16 ENDBRANCH 1 10 TORSDOF 4 ENDMDL