MODEL 1 REMARK VINA RESULT: -2.2 0.000 0.000 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_21 REMARK 2 A between atoms: O_2 and C_22 REMARK 3 A between atoms: O_3 and C_27 REMARK 4 A between atoms: O_4 and C_28 REMARK 5 A between atoms: O_5 and C_29 REMARK 6 A between atoms: O_6 and C_30 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_20 REMARK 10 A between atoms: C_25 and C_37 REMARK 11 A between atoms: C_26 and C_38 ROOT ATOM 1 C UNL d 1 33.471 0.055 -43.417 0.00 0.00 0.017 A ATOM 2 C UNL d 1 34.422 0.679 -40.714 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 35.076 -0.327 -41.479 0.00 0.00 0.025 A ATOM 4 C UNL d 1 34.860 1.000 -39.372 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 32.893 1.092 -42.662 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 34.515 -0.660 -42.766 0.00 0.00 0.089 A ATOM 7 C UNL d 1 33.340 1.337 -41.344 0.00 0.00 0.020 A ATOM 8 C UNL d 1 36.230 -0.952 -40.916 0.00 0.00 0.051 A ATOM 9 C UNL d 1 35.965 0.305 -38.856 0.00 0.00 0.107 A ATOM 10 C UNL d 1 36.649 -0.639 -39.618 0.00 0.00 0.113 A ATOM 11 C UNL d 1 31.742 1.972 -43.097 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 33.020 -0.282 -44.814 0.00 0.00 0.017 A ATOM 13 C UNL d 1 33.836 -0.094 -45.945 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 33.363 -0.453 -47.226 0.00 0.00 0.020 A ATOM 15 C UNL d 1 35.254 0.422 -45.938 0.00 0.00 0.049 C ATOM 16 C UNL d 1 32.063 -0.923 -47.510 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 31.188 -1.059 -46.394 0.00 0.00 0.025 A ATOM 18 C UNL d 1 31.626 -1.251 -48.849 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 31.732 -0.818 -45.080 0.00 0.00 0.089 A ATOM 20 C UNL d 1 29.837 -1.449 -46.655 0.00 0.00 0.051 A ATOM 21 C UNL d 1 29.422 -1.768 -47.944 0.00 0.00 0.113 A ATOM 22 C UNL d 1 30.305 -1.691 -49.019 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 30.933 -1.204 -44.019 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 30.441 -0.441 -43.674 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 28.800 -1.404 -45.589 0.00 0.00 0.273 C ATOM 26 O UNL d 1 27.804 -2.116 -45.568 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 28.125 -2.116 -48.222 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 27.704 -2.265 -47.353 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 29.734 -2.042 -50.218 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 30.178 -2.813 -50.595 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 32.564 -1.087 -50.055 0.00 0.00 0.014 C ATOM 32 C UNL d 1 33.043 0.353 -50.275 0.00 0.00 0.015 C ATOM 33 C UNL d 1 33.699 -2.116 -50.046 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 35.021 -1.801 -43.364 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 34.344 -2.497 -43.392 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 37.102 -1.843 -41.717 0.00 0.00 0.273 C ATOM 37 O UNL d 1 37.561 -1.558 -42.816 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 34.166 2.094 -38.548 0.00 0.00 0.014 C ATOM 39 C UNL d 1 33.350 3.079 -39.392 0.00 0.00 0.015 C ATOM 40 C UNL d 1 33.389 1.515 -37.361 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 37.775 -1.195 -39.067 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 37.530 -1.406 -38.145 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 36.514 0.497 -37.610 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 35.929 1.029 -37.055 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -1.1 1.914 9.103 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_21 REMARK 2 A between atoms: O_2 and C_22 REMARK 3 A between atoms: O_3 and C_27 REMARK 4 A between atoms: O_4 and C_28 REMARK 5 A between atoms: O_5 and C_29 REMARK 6 A between atoms: O_6 and C_30 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_20 REMARK 10 A between atoms: C_25 and C_37 REMARK 11 A between atoms: C_26 and C_38 ROOT ATOM 1 C UNL d 1 34.466 -0.429 -44.444 0.00 0.00 0.017 A ATOM 2 C UNL d 1 33.808 -0.912 -47.260 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 32.827 -1.142 -46.255 0.00 0.00 0.025 A ATOM 4 C UNL d 1 33.517 -1.153 -48.658 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 35.388 -0.143 -45.468 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 33.228 -0.978 -44.880 0.00 0.00 0.089 A ATOM 7 C UNL d 1 35.061 -0.432 -46.812 0.00 0.00 0.020 A ATOM 8 C UNL d 1 31.520 -1.539 -46.674 0.00 0.00 0.051 A ATOM 9 C UNL d 1 32.229 -1.601 -48.995 0.00 0.00 0.107 A ATOM 10 C UNL d 1 31.244 -1.773 -48.026 0.00 0.00 0.113 A ATOM 11 C UNL d 1 36.787 0.400 -45.277 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 34.763 -0.178 -42.989 0.00 0.00 0.017 A ATOM 13 C UNL d 1 35.665 -0.963 -42.248 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 35.919 -0.660 -40.893 0.00 0.00 0.020 A ATOM 15 C UNL d 1 36.479 -2.117 -42.781 0.00 0.00 0.049 C ATOM 16 C UNL d 1 35.264 0.344 -40.148 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 34.293 1.113 -40.851 0.00 0.00 0.025 A ATOM 18 C UNL d 1 35.549 0.591 -38.752 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 34.147 0.879 -42.267 0.00 0.00 0.089 A ATOM 20 C UNL d 1 33.547 2.080 -40.107 0.00 0.00 0.051 A ATOM 21 C UNL d 1 33.828 2.318 -38.765 0.00 0.00 0.113 A ATOM 22 C UNL d 1 34.823 1.603 -38.104 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 33.388 1.809 -42.954 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 32.780 1.361 -43.565 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 32.370 2.770 -40.697 0.00 0.00 0.273 C ATOM 26 O UNL d 1 32.325 3.970 -40.938 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 33.107 3.220 -38.023 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 33.433 3.122 -37.107 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 34.970 1.964 -36.787 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 35.603 2.690 -36.699 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 36.584 -0.249 -37.989 0.00 0.00 0.014 C ATOM 32 C UNL d 1 36.014 -0.965 -36.758 0.00 0.00 0.015 C ATOM 33 C UNL d 1 37.379 -1.170 -38.920 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 32.333 -1.447 -43.934 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 32.787 -1.611 -43.090 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 30.381 -1.587 -45.728 0.00 0.00 0.273 C ATOM 37 O UNL d 1 29.313 -1.014 -45.901 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 34.567 -0.893 -49.748 0.00 0.00 0.014 C ATOM 39 C UNL d 1 35.324 0.428 -49.572 0.00 0.00 0.015 C ATOM 40 C UNL d 1 35.485 -2.100 -49.963 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 29.990 -2.117 -48.459 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 29.786 -1.487 -49.178 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 31.788 -1.864 -50.270 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 31.310 -2.703 -50.302 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: 0.6 2.262 8.951 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_21 REMARK 2 A between atoms: O_2 and C_22 REMARK 3 A between atoms: O_3 and C_27 REMARK 4 A between atoms: O_4 and C_28 REMARK 5 A between atoms: O_5 and C_29 REMARK 6 A between atoms: O_6 and C_30 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_20 REMARK 10 A between atoms: C_25 and C_37 REMARK 11 A between atoms: C_26 and C_38 ROOT ATOM 1 C UNL d 1 31.472 -0.136 -44.335 0.00 0.00 0.017 A ATOM 2 C UNL d 1 29.837 -0.978 -46.619 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 31.250 -0.879 -46.759 0.00 0.00 0.025 A ATOM 4 C UNL d 1 29.002 -1.379 -47.732 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 30.082 -0.315 -44.210 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 31.999 -0.373 -45.635 0.00 0.00 0.089 A ATOM 7 C UNL d 1 29.313 -0.674 -45.341 0.00 0.00 0.020 A ATOM 8 C UNL d 1 31.828 -1.265 -48.006 0.00 0.00 0.051 A ATOM 9 C UNL d 1 29.631 -1.688 -48.949 0.00 0.00 0.107 A ATOM 10 C UNL d 1 31.017 -1.651 -49.080 0.00 0.00 0.113 A ATOM 11 C UNL d 1 29.265 -0.085 -42.957 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 32.344 0.278 -43.180 0.00 0.00 0.017 A ATOM 13 C UNL d 1 33.125 -0.634 -42.447 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 33.942 -0.178 -41.390 0.00 0.00 0.020 A ATOM 15 C UNL d 1 33.239 -2.116 -42.714 0.00 0.00 0.049 C ATOM 16 C UNL d 1 33.990 1.150 -40.916 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 33.158 2.088 -41.591 0.00 0.00 0.025 A ATOM 18 C UNL d 1 34.830 1.553 -39.809 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 32.437 1.631 -42.754 0.00 0.00 0.089 A ATOM 20 C UNL d 1 33.116 3.424 -41.083 0.00 0.00 0.051 A ATOM 21 C UNL d 1 33.928 3.809 -40.021 0.00 0.00 0.113 A ATOM 22 C UNL d 1 34.784 2.898 -39.408 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 31.850 2.618 -43.523 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 31.658 3.400 -42.978 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 32.118 4.408 -41.579 0.00 0.00 0.273 C ATOM 26 O UNL d 1 30.916 4.343 -41.354 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 33.883 5.076 -39.497 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 33.848 4.956 -38.528 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 35.515 3.443 -38.380 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 35.856 4.313 -38.627 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 35.714 0.539 -39.069 0.00 0.00 0.014 C ATOM 32 C UNL d 1 35.153 0.105 -37.709 0.00 0.00 0.015 C ATOM 33 C UNL d 1 36.122 -0.634 -39.967 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 33.322 -0.056 -45.889 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 33.617 0.662 -45.305 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 33.293 -1.407 -48.174 0.00 0.00 0.273 C ATOM 37 O UNL d 1 33.987 -0.665 -48.859 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 27.479 -1.502 -47.582 0.00 0.00 0.014 C ATOM 39 C UNL d 1 27.030 -1.955 -46.188 0.00 0.00 0.015 C ATOM 40 C UNL d 1 26.748 -0.252 -48.084 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 31.546 -2.064 -50.275 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 31.094 -2.906 -50.477 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 28.988 -2.095 -50.094 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 29.600 -2.548 -50.690 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL