MODEL 1 REMARK VINA RESULT: -8.2 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 -20.663 19.807 -27.684 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -19.288 21.648 -23.012 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -15.628 20.678 -28.294 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -13.947 21.859 -26.785 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -14.218 20.661 -27.701 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -14.843 21.699 -25.554 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -16.676 21.079 -27.249 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -16.300 21.466 -25.939 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -18.051 20.902 -27.528 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -17.289 21.578 -24.946 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -19.035 20.975 -26.517 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -18.646 21.330 -25.229 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -20.444 20.559 -26.745 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -19.649 21.416 -24.161 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -21.523 20.883 -25.769 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -21.087 21.258 -24.482 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -22.915 20.764 -25.987 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -21.991 21.479 -23.426 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -23.796 20.997 -24.906 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -23.350 21.341 -23.637 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -15.750 21.465 -29.507 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -14.936 21.013 -30.617 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -15.013 21.885 -31.756 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -16.202 21.785 -32.549 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -16.432 20.340 -33.034 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -16.063 22.753 -33.725 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -16.480 19.422 -31.797 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -15.166 19.553 -31.028 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -15.382 19.898 -33.911 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -15.608 20.185 -34.816 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -16.688 18.012 -32.151 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -17.635 17.737 -31.888 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -16.677 17.936 -33.172 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 -12.456 21.815 -26.398 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -11.564 21.682 -27.246 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -12.078 21.909 -24.926 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -11.777 23.261 -24.584 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -12.088 23.388 -23.665 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 -14.234 23.107 -27.417 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -14.821 23.651 -26.858 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -18.421 20.662 -28.827 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -18.942 21.421 -29.148 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -16.858 21.890 -23.680 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -16.587 22.838 -23.662 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -23.675 20.464 -27.079 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -23.789 21.285 -28.221 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -8.1 2.562 7.032 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 -19.931 21.310 -29.371 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -15.035 20.947 -31.101 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -17.214 21.531 -25.006 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -14.731 21.151 -24.569 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -15.962 22.013 -24.270 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -14.373 21.369 -26.041 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -16.901 21.142 -26.456 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -15.575 21.161 -26.955 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -17.959 20.923 -27.369 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -15.362 21.046 -28.340 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -17.742 20.852 -28.763 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -16.434 20.898 -29.240 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -18.857 20.862 -29.746 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -16.181 20.822 -30.683 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -18.640 20.523 -31.180 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -17.300 20.562 -31.619 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -19.642 20.259 -32.142 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -16.956 20.379 -32.971 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -19.261 20.076 -33.491 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -17.940 20.143 -33.911 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -17.942 20.484 -24.314 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -18.957 20.950 -23.391 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -19.400 19.926 -22.487 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -20.298 18.949 -23.028 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -21.543 19.615 -23.646 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -20.679 17.989 -21.901 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -21.068 20.622 -24.712 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -20.151 21.651 -24.052 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -22.325 20.307 -22.657 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -23.159 20.588 -23.079 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -22.183 21.323 -25.360 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -23.013 21.250 -24.769 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -21.968 22.324 -25.369 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 -13.597 21.630 -23.643 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -13.808 21.965 -22.470 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -12.183 21.719 -24.201 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -11.810 23.085 -24.371 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -11.760 23.469 -23.472 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 -14.969 19.761 -24.344 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -15.913 19.547 -24.468 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -19.225 20.770 -26.866 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -19.827 20.544 -27.599 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -14.061 21.139 -28.773 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -14.007 20.784 -29.691 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -20.997 20.118 -32.075 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -21.921 21.132 -32.409 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -7.0 2.880 6.905 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 -17.618 20.372 -31.252 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -22.450 21.156 -29.479 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -17.059 19.618 -26.192 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -18.672 20.019 -24.260 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -17.633 19.079 -24.880 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -19.886 20.029 -25.192 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -18.152 20.224 -27.081 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -19.493 20.325 -26.635 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -17.868 20.535 -28.431 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -20.501 20.646 -27.560 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -18.890 20.815 -29.365 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -20.206 20.885 -28.916 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -18.632 20.908 -30.826 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -21.286 21.178 -29.865 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -19.647 21.459 -31.767 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -20.964 21.532 -31.267 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -19.432 21.823 -33.116 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -22.046 21.921 -32.079 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -20.540 22.213 -33.902 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -21.834 22.255 -33.403 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -15.941 20.526 -26.020 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -14.722 19.914 -25.530 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -14.326 20.417 -24.244 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -13.714 21.712 -24.232 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -12.489 21.761 -25.166 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -13.329 22.035 -22.787 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -12.946 21.347 -26.578 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -13.548 19.943 -26.515 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -11.446 20.873 -24.726 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -11.222 21.109 -23.807 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -11.846 21.352 -27.549 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -11.092 20.756 -27.204 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -12.170 20.882 -28.400 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 -19.038 19.452 -22.875 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -18.174 19.180 -22.030 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -20.503 19.192 -22.553 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -20.649 17.916 -21.933 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -21.279 17.412 -22.486 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 -18.184 21.352 -24.110 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -17.618 21.426 -23.319 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -16.555 20.568 -28.824 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -16.427 21.328 -29.422 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -21.790 20.664 -27.085 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -22.139 21.584 -27.153 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -18.320 21.905 -33.903 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -17.272 22.830 -33.708 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -6.9 2.535 7.440 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 -15.125 22.254 -28.402 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -14.487 19.705 -23.908 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -19.970 21.101 -27.105 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -20.888 19.606 -25.255 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -21.024 20.933 -26.010 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -19.577 19.665 -24.469 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -18.585 20.642 -26.632 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -18.399 20.056 -25.355 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -17.440 20.957 -27.399 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -17.094 19.885 -24.862 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -16.132 20.822 -26.882 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -15.968 20.269 -25.615 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -14.939 21.368 -27.580 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -14.620 20.115 -25.056 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -13.555 20.998 -27.170 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -13.433 20.422 -25.888 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -12.368 21.248 -27.897 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -12.179 20.129 -25.322 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -11.125 20.939 -27.300 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -11.020 20.395 -26.027 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -20.333 20.495 -28.373 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -20.863 21.411 -29.362 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -21.979 20.866 -30.084 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -21.665 19.905 -31.100 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -20.665 20.478 -32.122 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -22.976 19.491 -31.772 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -19.411 20.944 -31.356 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -19.820 21.993 -30.322 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -21.218 21.592 -32.845 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -20.633 21.775 -33.604 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -18.392 21.518 -32.243 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -18.853 22.029 -32.996 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -17.886 22.241 -31.720 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 -22.099 19.486 -24.311 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -23.232 19.214 -24.731 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -21.896 19.739 -22.823 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -22.616 20.904 -22.423 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -23.381 20.975 -23.028 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 -20.860 18.479 -26.132 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -20.547 17.683 -25.663 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -17.624 21.396 -28.685 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -17.854 22.343 -28.662 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -16.976 19.375 -23.593 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -16.337 18.625 -23.611 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -12.114 21.748 -29.141 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -11.212 21.173 -30.061 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -6.9 2.842 6.923 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 -14.784 22.231 -28.568 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -19.191 20.905 -26.134 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -18.011 21.453 -32.501 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -20.366 20.478 -32.555 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -19.424 21.570 -33.074 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -20.575 20.733 -31.061 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -18.034 21.127 -31.003 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -19.251 20.884 -30.319 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -16.847 21.234 -30.242 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -19.253 20.842 -28.914 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -16.861 21.234 -28.829 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -18.069 21.020 -28.172 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -15.664 21.583 -28.019 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -18.111 21.011 -26.705 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -15.609 21.326 -26.552 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -16.852 21.094 -25.928 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -14.458 21.381 -25.732 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -16.968 20.953 -24.533 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -14.609 21.232 -24.335 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -15.844 21.029 -23.733 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -17.149 20.545 -33.235 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -16.380 19.631 -32.415 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -14.968 19.712 -32.664 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -14.500 19.079 -33.861 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -14.911 17.593 -33.906 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -12.979 19.239 -33.911 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -16.444 17.517 -33.769 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -16.861 18.175 -32.454 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -14.302 16.839 -32.843 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -14.536 17.271 -32.000 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -16.942 16.136 -33.791 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -16.446 15.613 -34.514 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -16.662 15.683 -32.915 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 -21.690 20.604 -33.332 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -22.251 21.696 -33.497 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -22.339 19.342 -33.885 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -22.605 18.425 -32.825 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -21.752 17.996 -32.613 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 -19.834 19.166 -32.739 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -18.941 19.097 -32.351 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -15.655 21.333 -30.913 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -15.815 21.162 -31.859 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -20.471 20.670 -28.304 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -21.181 20.927 -28.938 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -13.129 21.549 -25.987 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -12.319 22.531 -25.376 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -6.8 2.994 4.829 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 -20.935 20.556 -27.751 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -16.219 19.674 -25.729 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -17.896 20.874 -31.892 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -15.355 20.915 -32.094 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -16.672 20.367 -32.656 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -15.171 20.309 -30.701 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -17.661 20.864 -30.377 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -16.405 20.506 -29.828 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -18.752 21.046 -29.495 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -16.304 20.264 -28.447 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -18.655 20.760 -28.115 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -17.419 20.384 -27.596 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -19.843 20.716 -27.224 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -17.289 20.085 -26.165 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -19.709 20.678 -25.740 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -18.436 20.312 -25.254 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -20.742 20.883 -24.797 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -18.193 20.121 -23.881 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -20.462 20.685 -23.426 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -19.211 20.301 -22.965 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -18.389 22.160 -32.351 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -19.337 22.098 -33.445 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -20.104 23.304 -33.585 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -21.164 23.492 -32.639 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -22.139 22.298 -32.646 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -21.878 24.799 -32.989 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -21.329 21.017 -32.365 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -20.249 20.866 -33.436 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -22.811 22.166 -33.911 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -22.278 21.571 -34.471 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -22.168 19.812 -32.360 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -23.025 20.003 -31.838 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -22.488 19.643 -33.318 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 -14.228 20.474 -33.047 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -14.116 19.301 -33.429 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -13.209 21.508 -33.505 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -12.548 22.076 -32.376 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -11.641 22.295 -32.671 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 -15.356 22.339 -31.992 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -16.122 22.649 -31.474 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -19.929 21.523 -30.013 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -20.576 20.795 -30.041 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -15.078 19.855 -27.981 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -14.384 20.145 -28.619 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -22.048 21.264 -24.900 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -23.146 20.448 -24.551 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -6.5 2.151 5.372 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 -19.178 20.762 -24.227 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -21.914 21.038 -28.648 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -15.477 20.741 -27.802 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -15.614 20.539 -30.339 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -14.959 21.248 -29.149 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -17.087 20.952 -30.357 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -16.998 20.545 -27.819 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -17.753 20.739 -29.002 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -17.693 20.335 -26.606 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -19.155 20.799 -28.919 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -19.099 20.438 -26.521 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -19.826 20.656 -27.689 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -19.821 20.457 -25.222 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -21.288 20.764 -27.630 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -21.301 20.301 -25.146 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -21.998 20.509 -26.354 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -22.061 20.056 -23.979 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -23.404 20.510 -26.410 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -23.472 20.060 -24.071 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -24.144 20.292 -25.263 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -14.789 19.562 -27.310 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -14.023 19.760 -26.096 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -14.655 20.671 -25.182 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -14.557 22.063 -25.507 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -13.087 22.495 -25.676 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -15.247 22.853 -24.394 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -12.446 21.600 -26.755 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -12.554 20.139 -26.318 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -12.347 22.363 -24.450 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -11.598 21.760 -24.617 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -11.034 21.925 -26.988 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -10.915 22.939 -26.962 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -10.492 21.586 -26.187 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 -14.888 21.013 -31.614 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -14.171 22.023 -31.622 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -15.085 20.229 -32.904 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -14.150 19.153 -32.970 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -14.529 18.428 -32.434 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 -15.524 19.118 -30.246 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -14.593 18.828 -30.255 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -16.964 20.012 -25.490 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -16.862 20.812 -24.941 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -19.831 21.056 -30.086 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -20.268 21.937 -30.012 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -21.735 19.787 -22.682 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -20.944 18.693 -22.271 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -6.4 2.778 6.835 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 -14.416 22.056 -28.377 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -18.843 20.754 -25.966 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -17.694 21.557 -32.312 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -20.078 20.658 -32.390 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -19.107 21.744 -32.867 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -20.268 20.850 -30.884 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -17.716 21.164 -30.830 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -18.935 20.926 -30.148 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -16.520 21.200 -30.076 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -18.927 20.820 -28.747 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -16.523 21.135 -28.664 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -17.733 20.928 -28.007 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -15.311 21.410 -27.850 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -17.765 20.853 -26.542 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -15.253 21.085 -26.397 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -16.498 20.862 -25.773 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -14.095 21.067 -25.586 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -16.607 20.660 -24.385 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -14.240 20.858 -24.195 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -15.476 20.666 -23.592 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -16.865 20.659 -33.095 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -16.080 19.718 -32.321 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -14.672 19.820 -32.584 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -14.214 19.239 -33.811 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -14.615 17.753 -33.910 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -12.695 19.413 -33.873 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -16.145 17.660 -33.758 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -16.551 18.262 -32.412 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -13.988 16.962 -32.885 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -13.906 17.517 -32.088 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -16.634 16.277 -33.829 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -15.888 15.643 -33.537 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -17.359 16.158 -33.114 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 -21.404 20.859 -33.149 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -22.262 19.969 -33.214 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -21.646 22.182 -33.862 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -22.328 23.087 -32.996 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -21.824 23.096 -32.157 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 -19.588 19.340 -32.638 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -19.057 19.020 -31.884 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -15.331 21.293 -30.752 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -15.192 20.469 -31.254 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -20.146 20.657 -28.134 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -20.357 21.476 -27.628 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -12.763 21.206 -25.844 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -12.031 22.396 -25.637 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -6.4 2.682 6.510 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 -19.659 22.093 -29.883 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -15.545 19.719 -32.012 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -16.020 22.809 -26.315 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -13.673 21.836 -26.113 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -14.553 23.085 -25.983 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -13.629 21.465 -27.597 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -16.161 21.912 -27.551 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -15.026 21.365 -28.199 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -17.425 21.759 -28.167 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -15.179 20.766 -29.461 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -17.566 21.194 -29.455 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -16.436 20.685 -30.089 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -18.845 21.242 -30.212 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -16.556 20.089 -31.426 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -19.060 20.425 -31.438 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -17.892 19.910 -32.039 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -20.294 20.198 -32.091 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -17.931 19.220 -33.265 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -20.297 19.498 -33.319 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -19.136 19.019 -33.911 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -16.796 22.308 -25.196 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -17.513 21.074 -25.450 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -18.938 21.253 -25.467 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -19.573 21.393 -24.191 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -19.249 20.200 -23.270 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -21.078 21.523 -24.429 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -17.717 20.092 -23.148 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -17.118 19.904 -24.542 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -19.771 18.966 -23.792 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -19.457 18.875 -24.711 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -17.299 18.974 -22.294 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -16.303 19.065 -22.087 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -17.755 19.081 -21.383 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 -12.271 22.205 -25.589 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -12.024 23.318 -25.107 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -11.154 21.175 -25.699 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -11.527 19.976 -25.022 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -10.773 19.742 -24.445 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 -14.180 20.730 -25.366 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -14.998 20.977 -24.895 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -18.536 22.168 -27.476 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -18.992 22.856 -27.995 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -14.034 20.313 -30.071 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -13.264 20.806 -29.703 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -21.588 20.511 -31.793 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -22.665 19.601 -31.871 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL