MODEL 1 REMARK VINA RESULT: -5.2 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_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 40.478 -35.310 -47.644 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 36.077 -35.224 -44.863 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 39.750 -40.297 -46.601 0.00 0.00 0.164 C ATOM 4 C UNL d 1 38.084 -41.448 -45.053 0.00 0.00 0.127 C ATOM 5 C UNL d 1 38.780 -41.465 -46.419 0.00 0.00 0.083 C ATOM 6 C UNL d 1 37.164 -40.225 -45.029 0.00 0.00 0.088 C ATOM 7 C UNL d 1 39.160 -38.984 -46.072 0.00 0.00 0.014 A ATOM 8 C UNL d 1 37.902 -38.951 -45.420 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 39.788 -37.755 -46.383 0.00 0.00 0.090 A ATOM 10 C UNL d 1 37.287 -37.710 -45.180 0.00 0.00 0.088 A ATOM 11 C UNL d 1 39.145 -36.513 -46.178 0.00 0.00 0.066 A ATOM 12 C UNL d 1 37.898 -36.500 -45.560 0.00 0.00 0.066 A ATOM 13 C UNL d 1 39.687 -35.237 -46.714 0.00 0.00 0.200 C ATOM 14 C UNL d 1 37.211 -35.223 -45.332 0.00 0.00 0.197 C ATOM 15 C UNL d 1 39.156 -33.916 -46.277 0.00 0.00 0.062 A ATOM 16 C UNL d 1 37.899 -33.947 -45.636 0.00 0.00 0.032 A ATOM 17 C UNL d 1 39.742 -32.652 -46.519 0.00 0.00 0.083 A ATOM 18 C UNL d 1 37.222 -32.768 -45.273 0.00 0.00 0.017 A ATOM 19 C UNL d 1 39.036 -31.489 -46.138 0.00 0.00 0.038 A ATOM 20 C UNL d 1 37.788 -31.535 -45.531 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 41.078 -40.542 -46.070 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 42.133 -40.604 -47.060 0.00 0.00 0.263 C ATOM 23 O UNL d 1 41.729 -40.086 -48.337 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 40.895 -40.938 -49.130 0.00 0.00 0.151 C ATOM 25 C UNL d 1 41.554 -42.314 -49.357 0.00 0.00 0.179 C ATOM 26 C UNL d 1 40.622 -40.225 -50.456 0.00 0.00 0.042 C ATOM 27 C UNL d 1 41.867 -42.926 -47.978 0.00 0.00 0.253 C ATOM 28 C UNL d 1 42.792 -41.981 -47.210 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 42.772 -42.204 -50.114 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 43.249 -43.051 -50.035 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 42.510 -44.242 -48.081 0.00 0.00 0.085 N ATOM 32 H UNL d 1 42.703 -44.595 -47.142 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 41.824 -44.902 -48.461 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 37.277 -42.755 -44.931 0.00 0.00 0.184 C ATOM 35 O UNL d 1 37.261 -43.419 -43.886 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 36.504 -43.255 -46.144 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 35.277 -43.853 -45.728 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 35.097 -44.577 -46.361 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 39.009 -41.362 -43.970 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 38.835 -42.059 -43.310 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 41.062 -37.790 -46.889 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 41.218 -38.668 -47.282 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 36.039 -37.742 -44.606 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 36.098 -37.359 -43.700 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 40.925 -32.254 -47.069 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 41.901 -31.491 -46.392 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -5.0 3.089 5.297 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 34.553 -35.373 -46.913 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 38.766 -32.972 -48.808 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 38.354 -38.514 -45.439 0.00 0.00 0.164 C ATOM 4 C UNL d 1 40.829 -38.532 -46.046 0.00 0.00 0.127 C ATOM 5 C UNL d 1 39.787 -38.682 -44.932 0.00 0.00 0.083 C ATOM 6 C UNL d 1 40.792 -37.073 -46.507 0.00 0.00 0.088 C ATOM 7 C UNL d 1 38.237 -37.348 -46.428 0.00 0.00 0.014 A ATOM 8 C UNL d 1 39.378 -36.620 -46.848 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 36.960 -36.871 -46.804 0.00 0.00 0.090 A ATOM 10 C UNL d 1 39.202 -35.414 -47.547 0.00 0.00 0.088 A ATOM 11 C UNL d 1 36.788 -35.636 -47.469 0.00 0.00 0.066 A ATOM 12 C UNL d 1 37.919 -34.920 -47.852 0.00 0.00 0.066 A ATOM 13 C UNL d 1 35.453 -35.010 -47.658 0.00 0.00 0.200 C ATOM 14 C UNL d 1 37.769 -33.636 -48.548 0.00 0.00 0.197 C ATOM 15 C UNL d 1 35.252 -33.857 -48.579 0.00 0.00 0.062 A ATOM 16 C UNL d 1 36.424 -33.170 -48.959 0.00 0.00 0.032 A ATOM 17 C UNL d 1 34.012 -33.344 -49.026 0.00 0.00 0.083 A ATOM 18 C UNL d 1 36.379 -31.994 -49.730 0.00 0.00 0.017 A ATOM 19 C UNL d 1 34.003 -32.162 -49.801 0.00 0.00 0.038 A ATOM 20 C UNL d 1 35.164 -31.484 -50.146 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 37.768 -39.730 -45.970 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 38.277 -40.959 -45.394 0.00 0.00 0.263 C ATOM 23 O UNL d 1 39.267 -41.592 -46.220 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 38.776 -42.298 -47.366 0.00 0.00 0.151 C ATOM 25 C UNL d 1 37.733 -43.361 -46.965 0.00 0.00 0.179 C ATOM 26 C UNL d 1 39.975 -42.931 -48.074 0.00 0.00 0.042 C ATOM 27 C UNL d 1 36.604 -42.654 -46.190 0.00 0.00 0.253 C ATOM 28 C UNL d 1 37.198 -41.961 -44.964 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 38.308 -44.386 -46.135 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 37.763 -44.456 -45.329 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 35.557 -43.584 -45.751 0.00 0.00 0.085 N ATOM 32 H UNL d 1 35.263 -44.156 -46.545 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 35.978 -44.254 -45.101 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 42.202 -38.891 -45.444 0.00 0.00 0.184 C ATOM 35 O UNL d 1 42.774 -38.153 -44.632 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 42.882 -40.179 -45.889 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 42.008 -41.288 -45.687 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 41.834 -41.329 -44.725 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 40.565 -39.384 -47.160 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 39.844 -40.009 -46.955 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 35.868 -37.648 -46.514 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 35.103 -37.064 -46.356 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 40.341 -34.717 -47.871 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 40.114 -33.762 -47.958 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 32.719 -33.753 -48.884 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 31.868 -34.091 -49.959 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -4.9 3.021 8.022 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 39.920 -40.862 -48.121 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 36.662 -40.771 -44.061 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 38.948 -35.834 -47.616 0.00 0.00 0.164 C ATOM 4 C UNL d 1 37.258 -34.603 -46.158 0.00 0.00 0.127 C ATOM 5 C UNL d 1 38.693 -34.639 -46.696 0.00 0.00 0.083 C ATOM 6 C UNL d 1 37.095 -35.803 -45.222 0.00 0.00 0.088 C ATOM 7 C UNL d 1 38.318 -37.118 -47.062 0.00 0.00 0.014 A ATOM 8 C UNL d 1 37.529 -37.104 -45.886 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 38.661 -38.369 -47.626 0.00 0.00 0.090 A ATOM 10 C UNL d 1 37.185 -38.324 -45.276 0.00 0.00 0.088 A ATOM 11 C UNL d 1 38.350 -39.589 -46.987 0.00 0.00 0.066 A ATOM 12 C UNL d 1 37.596 -39.558 -45.817 0.00 0.00 0.066 A ATOM 13 C UNL d 1 38.906 -40.892 -47.438 0.00 0.00 0.200 C ATOM 14 C UNL d 1 37.255 -40.811 -45.134 0.00 0.00 0.197 C ATOM 15 C UNL d 1 38.373 -42.188 -46.933 0.00 0.00 0.062 A ATOM 16 C UNL d 1 37.597 -42.111 -45.758 0.00 0.00 0.032 A ATOM 17 C UNL d 1 38.642 -43.471 -47.464 0.00 0.00 0.083 A ATOM 18 C UNL d 1 37.126 -43.263 -45.102 0.00 0.00 0.017 A ATOM 19 C UNL d 1 38.151 -44.607 -46.781 0.00 0.00 0.038 A ATOM 20 C UNL d 1 37.410 -44.516 -45.611 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 38.576 -35.606 -48.999 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 39.686 -35.517 -49.927 0.00 0.00 0.263 C ATOM 23 O UNL d 1 40.930 -35.944 -49.348 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 41.563 -35.019 -48.456 0.00 0.00 0.151 C ATOM 25 C UNL d 1 41.792 -33.654 -49.136 0.00 0.00 0.179 C ATOM 26 C UNL d 1 42.881 -35.642 -47.995 0.00 0.00 0.042 C ATOM 27 C UNL d 1 40.431 -33.136 -49.641 0.00 0.00 0.253 C ATOM 28 C UNL d 1 39.840 -34.156 -50.615 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 42.702 -33.757 -50.246 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 42.911 -34.701 -50.373 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 40.540 -31.838 -50.317 0.00 0.00 0.085 N ATOM 32 H UNL d 1 39.641 -31.356 -50.263 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 41.175 -31.247 -49.771 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 37.084 -33.275 -45.396 0.00 0.00 0.184 C ATOM 35 O UNL d 1 37.171 -33.212 -44.162 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 36.767 -32.013 -46.187 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 35.355 -31.854 -46.309 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 34.952 -32.610 -45.837 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 36.282 -34.682 -47.198 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 36.679 -35.028 -48.019 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 39.308 -38.377 -48.836 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 39.078 -39.199 -49.307 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 36.476 -38.247 -44.102 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 36.082 -39.131 -43.913 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 39.309 -43.911 -48.569 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 38.862 -43.727 -49.895 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -4.6 3.414 4.359 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 35.314 -35.074 -49.866 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 33.678 -34.488 -44.958 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 37.992 -38.700 -47.384 0.00 0.00 0.164 C ATOM 4 C UNL d 1 38.251 -39.165 -44.891 0.00 0.00 0.127 C ATOM 5 C UNL d 1 38.044 -39.764 -46.287 0.00 0.00 0.083 C ATOM 6 C UNL d 1 36.988 -38.373 -44.547 0.00 0.00 0.088 C ATOM 7 C UNL d 1 37.161 -37.485 -46.954 0.00 0.00 0.014 A ATOM 8 C UNL d 1 36.617 -37.388 -45.649 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 36.779 -36.519 -47.914 0.00 0.00 0.090 A ATOM 10 C UNL d 1 35.660 -36.395 -45.377 0.00 0.00 0.088 A ATOM 11 C UNL d 1 35.787 -35.550 -47.647 0.00 0.00 0.066 A ATOM 12 C UNL d 1 35.242 -35.485 -46.367 0.00 0.00 0.066 A ATOM 13 C UNL d 1 35.207 -34.688 -48.710 0.00 0.00 0.200 C ATOM 14 C UNL d 1 34.212 -34.485 -46.062 0.00 0.00 0.197 C ATOM 15 C UNL d 1 34.365 -33.503 -48.385 0.00 0.00 0.062 A ATOM 16 C UNL d 1 33.850 -33.464 -47.073 0.00 0.00 0.032 A ATOM 17 C UNL d 1 33.971 -32.481 -49.279 0.00 0.00 0.083 A ATOM 18 C UNL d 1 32.947 -32.467 -46.659 0.00 0.00 0.017 A ATOM 19 C UNL d 1 33.065 -31.493 -48.830 0.00 0.00 0.038 A ATOM 20 C UNL d 1 32.547 -31.483 -47.542 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 39.295 -38.308 -47.890 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 39.632 -38.843 -49.194 0.00 0.00 0.263 C ATOM 23 O UNL d 1 40.230 -40.147 -49.122 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 41.603 -40.192 -48.715 0.00 0.00 0.151 C ATOM 25 C UNL d 1 42.484 -39.309 -49.620 0.00 0.00 0.179 C ATOM 26 C UNL d 1 42.053 -41.654 -48.751 0.00 0.00 0.042 C ATOM 27 C UNL d 1 41.916 -37.877 -49.590 0.00 0.00 0.253 C ATOM 28 C UNL d 1 40.467 -37.905 -50.075 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 42.500 -39.784 -50.978 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 42.374 -39.015 -51.564 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 42.683 -36.951 -50.433 0.00 0.00 0.085 N ATOM 32 H UNL d 1 43.040 -36.189 -49.854 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 43.524 -37.437 -50.757 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 38.458 -40.338 -43.912 0.00 0.00 0.184 C ATOM 35 O UNL d 1 37.768 -41.365 -43.967 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 39.521 -40.211 -42.831 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 39.204 -39.129 -41.957 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 38.458 -38.651 -42.373 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 39.383 -38.297 -44.832 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 39.141 -37.394 -45.111 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 37.409 -36.534 -49.132 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 38.039 -35.790 -49.167 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 35.118 -36.390 -44.115 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 34.202 -36.030 -44.165 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 34.287 -32.190 -50.574 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 35.445 -31.488 -50.973 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -4.5 4.149 6.916 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 33.408 -33.533 -46.325 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 35.588 -32.421 -50.920 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 37.960 -35.907 -45.974 0.00 0.00 0.164 C ATOM 4 C UNL d 1 39.764 -36.316 -47.729 0.00 0.00 0.127 C ATOM 5 C UNL d 1 39.459 -35.910 -46.282 0.00 0.00 0.083 C ATOM 6 C UNL d 1 39.227 -35.205 -48.633 0.00 0.00 0.088 C ATOM 7 C UNL d 1 37.150 -35.286 -47.119 0.00 0.00 0.014 A ATOM 8 C UNL d 1 37.771 -34.874 -48.324 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 35.790 -34.956 -46.918 0.00 0.00 0.090 A ATOM 10 C UNL d 1 37.047 -34.087 -49.235 0.00 0.00 0.088 A ATOM 11 C UNL d 1 35.080 -34.128 -47.816 0.00 0.00 0.066 A ATOM 12 C UNL d 1 35.713 -33.710 -48.983 0.00 0.00 0.066 A ATOM 13 C UNL d 1 33.734 -33.579 -47.502 0.00 0.00 0.200 C ATOM 14 C UNL d 1 34.997 -32.853 -49.936 0.00 0.00 0.197 C ATOM 15 C UNL d 1 32.889 -32.935 -48.546 0.00 0.00 0.062 A ATOM 16 C UNL d 1 33.564 -32.545 -49.721 0.00 0.00 0.032 A ATOM 17 C UNL d 1 31.518 -32.606 -48.431 0.00 0.00 0.083 A ATOM 18 C UNL d 1 32.920 -31.822 -50.742 0.00 0.00 0.017 A ATOM 19 C UNL d 1 30.901 -31.882 -49.477 0.00 0.00 0.038 A ATOM 20 C UNL d 1 31.586 -31.483 -50.617 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 37.434 -37.201 -45.584 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 37.966 -37.732 -44.345 0.00 0.00 0.263 C ATOM 23 O UNL d 1 39.365 -38.049 -44.431 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 39.698 -39.257 -45.125 0.00 0.00 0.151 C ATOM 25 C UNL d 1 38.966 -40.471 -44.519 0.00 0.00 0.179 C ATOM 26 C UNL d 1 41.216 -39.430 -45.061 0.00 0.00 0.042 C ATOM 27 C UNL d 1 37.453 -40.182 -44.549 0.00 0.00 0.253 C ATOM 28 C UNL d 1 37.173 -38.905 -43.756 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 39.374 -40.717 -43.162 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 38.578 -40.948 -42.649 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 36.660 -41.279 -43.983 0.00 0.00 0.085 N ATOM 32 H UNL d 1 36.964 -42.161 -44.398 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 36.904 -41.369 -42.991 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 41.294 -36.447 -47.857 0.00 0.00 0.184 C ATOM 35 O UNL d 1 42.042 -36.382 -46.871 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 41.901 -36.632 -49.241 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 41.468 -37.870 -49.803 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 40.884 -38.284 -49.136 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 39.153 -37.554 -48.090 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 38.911 -37.558 -49.035 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 35.155 -35.470 -45.816 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 35.729 -35.345 -45.038 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 37.720 -33.661 -50.354 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 37.191 -32.954 -50.792 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 30.569 -32.845 -47.481 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 30.181 -31.916 -46.492 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -4.3 1.586 1.645 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 39.264 -35.378 -49.295 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 35.233 -35.145 -46.009 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 39.296 -40.077 -47.196 0.00 0.00 0.164 C ATOM 4 C UNL d 1 37.975 -41.034 -45.237 0.00 0.00 0.127 C ATOM 5 C UNL d 1 38.508 -41.271 -46.654 0.00 0.00 0.083 C ATOM 6 C UNL d 1 36.917 -39.933 -45.329 0.00 0.00 0.088 C ATOM 7 C UNL d 1 38.608 -38.747 -46.861 0.00 0.00 0.014 A ATOM 8 C UNL d 1 37.439 -38.703 -46.062 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 39.036 -37.556 -47.492 0.00 0.00 0.090 A ATOM 10 C UNL d 1 36.703 -37.508 -45.991 0.00 0.00 0.088 A ATOM 11 C UNL d 1 38.270 -36.370 -47.451 0.00 0.00 0.066 A ATOM 12 C UNL d 1 37.109 -36.351 -46.683 0.00 0.00 0.066 A ATOM 13 C UNL d 1 38.581 -35.189 -48.298 0.00 0.00 0.200 C ATOM 14 C UNL d 1 36.296 -35.130 -46.620 0.00 0.00 0.197 C ATOM 15 C UNL d 1 37.940 -33.865 -48.062 0.00 0.00 0.062 A ATOM 16 C UNL d 1 36.779 -33.885 -47.262 0.00 0.00 0.032 A ATOM 17 C UNL d 1 38.331 -32.630 -48.628 0.00 0.00 0.083 A ATOM 18 C UNL d 1 36.003 -32.730 -47.050 0.00 0.00 0.017 A ATOM 19 C UNL d 1 37.531 -31.489 -48.392 0.00 0.00 0.038 A ATOM 20 C UNL d 1 36.376 -31.530 -47.623 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 40.696 -40.069 -46.813 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 41.630 -40.278 -47.901 0.00 0.00 0.263 C ATOM 23 O UNL d 1 41.001 -40.233 -49.191 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 40.254 -41.394 -49.571 0.00 0.00 0.151 C ATOM 25 C UNL d 1 41.123 -42.666 -49.505 0.00 0.00 0.179 C ATOM 26 C UNL d 1 39.712 -41.161 -50.983 0.00 0.00 0.042 C ATOM 27 C UNL d 1 41.692 -42.782 -48.077 0.00 0.00 0.253 C ATOM 28 C UNL d 1 42.507 -41.527 -47.762 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 42.210 -42.619 -50.446 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 42.997 -43.000 -50.012 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 42.549 -43.962 -47.908 0.00 0.00 0.085 N ATOM 32 H UNL d 1 43.462 -43.666 -47.561 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 42.162 -44.530 -47.148 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 37.359 -42.360 -44.749 0.00 0.00 0.184 C ATOM 35 O UNL d 1 37.510 -42.763 -43.587 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 36.569 -43.208 -45.736 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 36.803 -44.593 -45.487 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 37.147 -44.967 -46.322 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 38.999 -40.627 -44.329 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 39.721 -41.284 -44.305 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 40.239 -37.570 -48.151 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 40.834 -38.198 -47.702 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 35.542 -37.542 -45.256 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 35.706 -38.055 -44.430 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 39.384 -32.241 -49.403 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 39.315 -32.038 -50.798 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -4.3 3.163 5.828 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 35.960 -35.348 -46.379 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 38.059 -33.555 -50.792 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 39.374 -39.021 -47.532 0.00 0.00 0.164 C ATOM 4 C UNL d 1 40.782 -39.388 -49.625 0.00 0.00 0.127 C ATOM 5 C UNL d 1 40.746 -39.400 -48.093 0.00 0.00 0.083 C ATOM 6 C UNL d 1 40.615 -37.933 -50.070 0.00 0.00 0.088 C ATOM 7 C UNL d 1 38.760 -37.839 -48.291 0.00 0.00 0.014 A ATOM 8 C UNL d 1 39.400 -37.278 -49.424 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 37.626 -37.178 -47.764 0.00 0.00 0.090 A ATOM 10 C UNL d 1 38.942 -36.050 -49.932 0.00 0.00 0.088 A ATOM 11 C UNL d 1 37.197 -35.923 -48.252 0.00 0.00 0.066 A ATOM 12 C UNL d 1 37.853 -35.373 -49.350 0.00 0.00 0.066 A ATOM 13 C UNL d 1 36.163 -35.109 -47.561 0.00 0.00 0.200 C ATOM 14 C UNL d 1 37.425 -34.072 -49.879 0.00 0.00 0.197 C ATOM 15 C UNL d 1 35.532 -33.928 -48.212 0.00 0.00 0.062 A ATOM 16 C UNL d 1 36.216 -33.412 -49.333 0.00 0.00 0.032 A ATOM 17 C UNL d 1 34.382 -33.237 -47.765 0.00 0.00 0.083 A ATOM 18 C UNL d 1 35.802 -32.232 -49.977 0.00 0.00 0.017 A ATOM 19 C UNL d 1 33.992 -32.056 -48.438 0.00 0.00 0.038 A ATOM 20 C UNL d 1 34.691 -31.547 -49.524 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 38.449 -40.134 -47.431 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 38.783 -41.121 -46.424 0.00 0.00 0.263 C ATOM 23 O UNL d 1 38.005 -42.323 -46.543 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 36.656 -42.251 -46.067 0.00 0.00 0.151 C ATOM 25 C UNL d 1 36.604 -41.789 -44.597 0.00 0.00 0.179 C ATOM 26 C UNL d 1 36.025 -43.634 -46.239 0.00 0.00 0.042 C ATOM 27 C UNL d 1 37.327 -40.432 -44.497 0.00 0.00 0.253 C ATOM 28 C UNL d 1 38.768 -40.598 -44.983 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 37.242 -42.731 -43.718 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 36.554 -43.335 -43.379 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 37.343 -39.903 -43.128 0.00 0.00 0.085 N ATOM 32 H UNL d 1 38.185 -39.340 -42.996 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 36.575 -39.231 -43.037 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 42.151 -39.949 -50.058 0.00 0.00 0.184 C ATOM 35 O UNL d 1 42.866 -39.364 -50.883 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 42.617 -41.275 -49.474 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 41.615 -42.273 -49.665 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 41.963 -43.092 -49.259 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 39.744 -40.179 -50.203 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 39.784 -40.145 -51.177 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 36.930 -37.793 -46.756 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 36.113 -37.288 -46.588 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 39.642 -35.521 -50.989 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 40.358 -36.149 -51.241 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 33.480 -33.457 -46.766 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 32.352 -32.646 -46.518 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -4.1 3.644 9.270 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 38.439 -40.801 -50.415 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 42.878 -40.713 -47.696 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 38.685 -35.893 -48.888 0.00 0.00 0.164 C ATOM 4 C UNL d 1 40.257 -34.736 -47.248 0.00 0.00 0.127 C ATOM 5 C UNL d 1 39.537 -34.656 -48.599 0.00 0.00 0.083 C ATOM 6 C UNL d 1 41.295 -35.855 -47.354 0.00 0.00 0.088 C ATOM 7 C UNL d 1 39.414 -37.184 -48.497 0.00 0.00 0.014 A ATOM 8 C UNL d 1 40.680 -37.154 -47.863 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 38.906 -38.434 -48.923 0.00 0.00 0.090 A ATOM 10 C UNL d 1 41.421 -38.343 -47.753 0.00 0.00 0.088 A ATOM 11 C UNL d 1 39.672 -39.618 -48.848 0.00 0.00 0.066 A ATOM 12 C UNL d 1 40.926 -39.566 -48.246 0.00 0.00 0.066 A ATOM 13 C UNL d 1 39.251 -40.884 -49.504 0.00 0.00 0.200 C ATOM 14 C UNL d 1 41.742 -40.783 -48.152 0.00 0.00 0.197 C ATOM 15 C UNL d 1 39.920 -42.181 -49.205 0.00 0.00 0.062 A ATOM 16 C UNL d 1 41.179 -42.086 -48.576 0.00 0.00 0.032 A ATOM 17 C UNL d 1 39.457 -43.468 -49.566 0.00 0.00 0.083 A ATOM 18 C UNL d 1 41.977 -43.220 -48.338 0.00 0.00 0.017 A ATOM 19 C UNL d 1 40.283 -44.586 -49.310 0.00 0.00 0.038 A ATOM 20 C UNL d 1 41.532 -44.473 -48.712 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 37.350 -35.836 -48.322 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 36.984 -34.561 -47.739 0.00 0.00 0.263 C ATOM 23 O UNL d 1 36.684 -34.656 -46.338 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 35.407 -35.210 -46.000 0.00 0.00 0.151 C ATOM 25 C UNL d 1 34.262 -34.437 -46.685 0.00 0.00 0.179 C ATOM 26 C UNL d 1 35.271 -35.176 -44.477 0.00 0.00 0.042 C ATOM 27 C UNL d 1 34.518 -34.451 -48.205 0.00 0.00 0.253 C ATOM 28 C UNL d 1 35.877 -33.809 -48.487 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 34.190 -33.075 -46.229 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 33.561 -32.601 -46.805 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 33.484 -33.729 -48.955 0.00 0.00 0.085 N ATOM 32 H UNL d 1 32.849 -33.275 -48.297 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 33.933 -32.952 -49.450 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 40.932 -33.372 -47.004 0.00 0.00 0.184 C ATOM 35 O UNL d 1 42.164 -33.249 -46.962 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 40.053 -32.149 -46.778 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 39.478 -32.195 -45.473 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 38.761 -31.529 -45.466 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 39.366 -35.021 -46.170 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 38.470 -35.213 -46.503 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 37.625 -38.479 -49.411 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 37.646 -38.270 -50.363 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 42.670 -38.242 -47.190 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 43.338 -38.176 -47.912 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 38.310 -43.928 -50.142 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 37.081 -44.074 -49.463 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -3.9 1.374 1.464 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 39.610 -35.160 -48.285 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 34.980 -35.476 -45.925 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 39.599 -40.005 -46.549 0.00 0.00 0.164 C ATOM 4 C UNL d 1 37.986 -41.209 -44.985 0.00 0.00 0.127 C ATOM 5 C UNL d 1 38.819 -41.290 -46.269 0.00 0.00 0.083 C ATOM 6 C UNL d 1 36.881 -40.178 -45.226 0.00 0.00 0.088 C ATOM 7 C UNL d 1 38.748 -38.758 -46.280 0.00 0.00 0.014 A ATOM 8 C UNL d 1 37.439 -38.859 -45.747 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 39.196 -37.492 -46.723 0.00 0.00 0.090 A ATOM 10 C UNL d 1 36.606 -37.726 -45.753 0.00 0.00 0.088 A ATOM 11 C UNL d 1 38.341 -36.368 -46.766 0.00 0.00 0.066 A ATOM 12 C UNL d 1 37.049 -36.491 -46.263 0.00 0.00 0.066 A ATOM 13 C UNL d 1 38.722 -35.102 -47.447 0.00 0.00 0.200 C ATOM 14 C UNL d 1 36.142 -35.338 -46.293 0.00 0.00 0.197 C ATOM 15 C UNL d 1 37.937 -33.849 -47.264 0.00 0.00 0.062 A ATOM 16 C UNL d 1 36.641 -34.014 -46.733 0.00 0.00 0.032 A ATOM 17 C UNL d 1 38.332 -32.547 -47.649 0.00 0.00 0.083 A ATOM 18 C UNL d 1 35.745 -32.936 -46.613 0.00 0.00 0.017 A ATOM 19 C UNL d 1 37.408 -31.486 -47.512 0.00 0.00 0.038 A ATOM 20 C UNL d 1 36.126 -31.669 -47.011 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 40.883 -39.934 -45.877 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 41.994 -40.497 -46.618 0.00 0.00 0.263 C ATOM 23 O UNL d 1 42.581 -39.562 -47.537 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 41.854 -39.326 -48.749 0.00 0.00 0.151 C ATOM 25 C UNL d 1 41.588 -40.642 -49.507 0.00 0.00 0.179 C ATOM 26 C UNL d 1 42.666 -38.347 -49.598 0.00 0.00 0.042 C ATOM 27 C UNL d 1 40.840 -41.598 -48.557 0.00 0.00 0.253 C ATOM 28 C UNL d 1 41.693 -41.831 -47.311 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 42.809 -41.265 -49.941 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 42.581 -41.926 -50.621 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 40.543 -42.892 -49.182 0.00 0.00 0.085 N ATOM 32 H UNL d 1 39.609 -42.859 -49.594 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 41.169 -43.009 -49.986 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 37.395 -42.610 -44.730 0.00 0.00 0.184 C ATOM 35 O UNL d 1 37.266 -43.067 -43.586 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 36.988 -43.462 -45.924 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 35.567 -43.577 -45.980 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 35.221 -43.078 -45.213 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 38.762 -40.812 -43.854 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 38.262 -40.190 -43.293 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 40.506 -37.369 -47.110 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 40.790 -38.205 -47.523 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 35.326 -37.900 -45.286 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 35.220 -38.836 -44.995 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 39.487 -32.024 -48.153 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 39.822 -32.011 -49.524 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL