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 16.639 -28.965 -2.626 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 17.944 -31.970 -6.673 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 20.844 -31.370 -0.888 0.00 0.00 0.164 C ATOM 4 C UNL d 1 22.184 -33.301 -1.872 0.00 0.00 0.127 C ATOM 5 C UNL d 1 22.234 -31.939 -1.172 0.00 0.00 0.083 C ATOM 6 C UNL d 1 21.610 -33.070 -3.272 0.00 0.00 0.088 C ATOM 7 C UNL d 1 19.896 -31.572 -2.077 0.00 0.00 0.014 A ATOM 8 C UNL d 1 20.301 -32.291 -3.228 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 18.657 -30.891 -2.111 0.00 0.00 0.090 A ATOM 10 C UNL d 1 19.505 -32.237 -4.385 0.00 0.00 0.088 A ATOM 11 C UNL d 1 17.883 -30.805 -3.290 0.00 0.00 0.066 A ATOM 12 C UNL d 1 18.308 -31.496 -4.421 0.00 0.00 0.066 A ATOM 13 C UNL d 1 16.708 -29.902 -3.409 0.00 0.00 0.200 C ATOM 14 C UNL d 1 17.521 -31.427 -5.658 0.00 0.00 0.197 C ATOM 15 C UNL d 1 15.750 -30.010 -4.545 0.00 0.00 0.062 A ATOM 16 C UNL d 1 16.210 -30.735 -5.663 0.00 0.00 0.032 A ATOM 17 C UNL d 1 14.483 -29.388 -4.637 0.00 0.00 0.083 A ATOM 18 C UNL d 1 15.462 -30.821 -6.852 0.00 0.00 0.017 A ATOM 19 C UNL d 1 13.756 -29.498 -5.844 0.00 0.00 0.038 A ATOM 20 C UNL d 1 14.234 -30.194 -6.945 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 20.256 -31.838 0.354 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 21.201 -32.095 1.422 0.00 0.00 0.263 C ATOM 23 O UNL d 1 21.572 -33.479 1.515 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 20.609 -34.352 2.117 0.00 0.00 0.151 C ATOM 25 C UNL d 1 20.214 -33.865 3.525 0.00 0.00 0.179 C ATOM 26 C UNL d 1 21.214 -35.756 2.162 0.00 0.00 0.042 C ATOM 27 C UNL d 1 19.691 -32.420 3.402 0.00 0.00 0.253 C ATOM 28 C UNL d 1 20.786 -31.545 2.792 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 21.331 -33.889 4.431 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 22.063 -34.359 3.989 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 19.294 -31.854 4.697 0.00 0.00 0.085 N ATOM 32 H UNL d 1 20.130 -31.689 5.260 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 18.912 -30.918 4.532 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 23.627 -33.837 -1.943 0.00 0.00 0.184 C ATOM 35 O UNL d 1 24.488 -33.306 -2.658 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 23.991 -35.073 -1.132 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 23.896 -34.788 0.262 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 23.348 -33.981 0.340 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 21.365 -34.243 -1.178 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 20.507 -34.353 -1.628 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 18.205 -30.311 -0.954 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 17.466 -29.714 -1.171 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 19.980 -32.899 -5.492 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 20.747 -33.456 -5.222 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 13.728 -28.657 -3.767 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 12.532 -27.993 -4.115 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -4.6 2.467 2.692 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 16.203 -31.611 -1.925 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 16.851 -34.105 -6.448 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 21.166 -32.956 -1.726 0.00 0.00 0.164 C ATOM 4 C UNL d 1 22.541 -34.477 -3.242 0.00 0.00 0.127 C ATOM 5 C UNL d 1 22.494 -33.161 -2.457 0.00 0.00 0.083 C ATOM 6 C UNL d 1 21.530 -34.359 -4.385 0.00 0.00 0.088 C ATOM 7 C UNL d 1 19.972 -33.354 -2.602 0.00 0.00 0.014 A ATOM 8 C UNL d 1 20.157 -33.925 -3.886 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 18.662 -32.997 -2.209 0.00 0.00 0.090 A ATOM 10 C UNL d 1 19.055 -34.039 -4.751 0.00 0.00 0.088 A ATOM 11 C UNL d 1 17.566 -33.074 -3.097 0.00 0.00 0.066 A ATOM 12 C UNL d 1 17.769 -33.612 -4.365 0.00 0.00 0.066 A ATOM 13 C UNL d 1 16.239 -32.483 -2.781 0.00 0.00 0.200 C ATOM 14 C UNL d 1 16.648 -33.707 -5.306 0.00 0.00 0.197 C ATOM 15 C UNL d 1 15.030 -32.793 -3.594 0.00 0.00 0.062 A ATOM 16 C UNL d 1 15.278 -33.356 -4.863 0.00 0.00 0.032 A ATOM 17 C UNL d 1 13.690 -32.499 -3.253 0.00 0.00 0.083 A ATOM 18 C UNL d 1 14.242 -33.594 -5.785 0.00 0.00 0.017 A ATOM 19 C UNL d 1 12.673 -32.753 -4.201 0.00 0.00 0.038 A ATOM 20 C UNL d 1 12.936 -33.284 -5.457 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 21.107 -33.584 -0.420 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 21.882 -32.925 0.613 0.00 0.00 0.263 C ATOM 23 O UNL d 1 21.575 -33.407 1.931 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 20.351 -32.935 2.507 0.00 0.00 0.151 C ATOM 25 C UNL d 1 20.302 -31.395 2.535 0.00 0.00 0.179 C ATOM 26 C UNL d 1 20.239 -33.523 3.915 0.00 0.00 0.042 C ATOM 27 C UNL d 1 20.501 -30.884 1.094 0.00 0.00 0.253 C ATOM 28 C UNL d 1 21.842 -31.393 0.566 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 21.327 -30.843 3.379 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 20.965 -30.043 3.803 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 20.480 -29.419 1.010 0.00 0.00 0.085 N ATOM 32 H UNL d 1 21.043 -29.121 0.212 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 19.527 -29.127 0.769 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 23.975 -34.642 -3.781 0.00 0.00 0.184 C ATOM 35 O UNL d 1 24.207 -34.793 -4.988 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 25.134 -34.648 -2.793 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 24.946 -35.680 -1.826 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 25.596 -36.378 -2.042 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 22.208 -35.607 -2.434 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 22.673 -35.569 -1.577 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 18.467 -32.573 -0.919 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 18.090 -33.309 -0.402 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 19.306 -34.536 -6.007 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 18.967 -35.461 -6.054 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 13.092 -31.995 -2.134 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 12.245 -32.736 -1.282 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -3.9 2.791 5.067 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 15.032 -33.664 -3.814 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 15.613 -28.527 -3.196 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 19.237 -33.390 -0.860 0.00 0.00 0.164 C ATOM 4 C UNL d 1 20.649 -31.388 -0.155 0.00 0.00 0.127 C ATOM 5 C UNL d 1 19.990 -32.702 0.280 0.00 0.00 0.083 C ATOM 6 C UNL d 1 19.524 -30.401 -0.474 0.00 0.00 0.088 C ATOM 7 C UNL d 1 18.435 -32.385 -1.695 0.00 0.00 0.014 A ATOM 8 C UNL d 1 18.507 -30.992 -1.443 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 17.475 -32.850 -2.624 0.00 0.00 0.090 A ATOM 10 C UNL d 1 17.575 -30.135 -2.053 0.00 0.00 0.088 A ATOM 11 C UNL d 1 16.514 -31.990 -3.201 0.00 0.00 0.066 A ATOM 12 C UNL d 1 16.582 -30.628 -2.922 0.00 0.00 0.066 A ATOM 13 C UNL d 1 15.358 -32.498 -3.986 0.00 0.00 0.200 C ATOM 14 C UNL d 1 15.598 -29.712 -3.511 0.00 0.00 0.197 C ATOM 15 C UNL d 1 14.508 -31.589 -4.805 0.00 0.00 0.062 A ATOM 16 C UNL d 1 14.621 -30.215 -4.505 0.00 0.00 0.032 A ATOM 17 C UNL d 1 13.553 -31.977 -5.773 0.00 0.00 0.083 A ATOM 18 C UNL d 1 13.796 -29.252 -5.115 0.00 0.00 0.017 A ATOM 19 C UNL d 1 12.744 -30.983 -6.369 0.00 0.00 0.038 A ATOM 20 C UNL d 1 12.849 -29.638 -6.045 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 20.070 -34.237 -1.693 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 20.609 -33.596 -2.875 0.00 0.00 0.263 C ATOM 23 O UNL d 1 19.951 -34.011 -4.082 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 20.308 -35.304 -4.585 0.00 0.00 0.151 C ATOM 25 C UNL d 1 21.829 -35.419 -4.804 0.00 0.00 0.179 C ATOM 26 C UNL d 1 19.538 -35.528 -5.887 0.00 0.00 0.042 C ATOM 27 C UNL d 1 22.530 -35.101 -3.469 0.00 0.00 0.253 C ATOM 28 C UNL d 1 22.133 -33.694 -3.020 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 22.294 -34.505 -5.812 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 23.096 -34.888 -6.215 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 23.993 -35.174 -3.570 0.00 0.00 0.085 N ATOM 32 H UNL d 1 24.340 -34.324 -4.018 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 24.380 -35.136 -2.622 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 21.509 -30.892 1.023 0.00 0.00 0.184 C ATOM 35 O UNL d 1 22.362 -30.004 0.883 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 21.321 -31.535 2.390 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 20.424 -30.754 3.178 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 19.635 -30.597 2.621 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 21.476 -31.547 -1.308 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 22.384 -31.240 -1.128 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 17.498 -34.177 -2.968 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 18.097 -34.292 -3.729 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 17.650 -28.805 -1.719 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 17.624 -28.269 -2.546 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 13.203 -33.176 -6.322 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 12.151 -33.990 -5.850 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -3.8 3.126 8.785 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 19.811 -35.411 1.452 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 21.672 -30.581 2.010 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 18.618 -33.254 -3.066 0.00 0.00 0.164 C ATOM 4 C UNL d 1 18.762 -30.831 -3.844 0.00 0.00 0.127 C ATOM 5 C UNL d 1 19.001 -32.302 -4.200 0.00 0.00 0.083 C ATOM 6 C UNL d 1 19.753 -30.467 -2.736 0.00 0.00 0.088 C ATOM 7 C UNL d 1 19.081 -32.724 -1.703 0.00 0.00 0.014 A ATOM 8 C UNL d 1 19.697 -31.455 -1.576 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 19.054 -33.574 -0.573 0.00 0.00 0.090 A ATOM 10 C UNL d 1 20.330 -31.117 -0.367 0.00 0.00 0.088 A ATOM 11 C UNL d 1 19.728 -33.247 0.625 0.00 0.00 0.066 A ATOM 12 C UNL d 1 20.351 -32.006 0.725 0.00 0.00 0.066 A ATOM 13 C UNL d 1 19.910 -34.224 1.730 0.00 0.00 0.200 C ATOM 14 C UNL d 1 21.055 -31.640 1.959 0.00 0.00 0.197 C ATOM 15 C UNL d 1 20.381 -33.802 3.079 0.00 0.00 0.062 A ATOM 16 C UNL d 1 20.989 -32.531 3.142 0.00 0.00 0.032 A ATOM 17 C UNL d 1 20.356 -34.580 4.260 0.00 0.00 0.083 A ATOM 18 C UNL d 1 21.584 -32.049 4.322 0.00 0.00 0.017 A ATOM 19 C UNL d 1 20.960 -34.065 5.429 0.00 0.00 0.038 A ATOM 20 C UNL d 1 21.576 -32.822 5.468 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 17.215 -33.623 -3.051 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 16.565 -33.616 -4.346 0.00 0.00 0.263 C ATOM 23 O UNL d 1 15.829 -32.408 -4.593 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 14.567 -32.289 -3.927 0.00 0.00 0.151 C ATOM 25 C UNL d 1 13.649 -33.485 -4.248 0.00 0.00 0.179 C ATOM 26 C UNL d 1 13.933 -30.966 -4.359 0.00 0.00 0.042 C ATOM 27 C UNL d 1 14.392 -34.777 -3.858 0.00 0.00 0.253 C ATOM 28 C UNL d 1 15.705 -34.852 -4.638 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 13.309 -33.537 -5.645 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 13.417 -34.459 -5.944 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 13.604 -35.984 -4.134 0.00 0.00 0.085 N ATOM 32 H UNL d 1 12.726 -35.715 -4.582 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 14.095 -36.529 -4.849 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 19.019 -30.001 -5.116 0.00 0.00 0.184 C ATOM 35 O UNL d 1 20.002 -29.254 -5.223 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 18.017 -30.082 -6.259 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 16.738 -29.627 -5.821 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 16.088 -30.282 -6.147 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 17.432 -30.589 -3.383 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 17.374 -30.705 -2.417 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 18.340 -34.741 -0.658 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 18.202 -34.955 -1.599 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 20.968 -29.901 -0.324 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 21.858 -29.996 -0.738 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 19.839 -35.804 4.569 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 18.653 -36.004 5.307 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -3.5 3.345 8.950 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 20.462 -32.880 -4.245 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 19.258 -29.475 -0.495 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 15.828 -31.210 -5.735 0.00 0.00 0.164 C ATOM 4 C UNL d 1 14.120 -29.747 -4.535 0.00 0.00 0.127 C ATOM 5 C UNL d 1 14.833 -30.054 -5.856 0.00 0.00 0.083 C ATOM 6 C UNL d 1 15.173 -29.198 -3.569 0.00 0.00 0.088 C ATOM 7 C UNL d 1 16.646 -31.117 -4.441 0.00 0.00 0.014 A ATOM 8 C UNL d 1 16.390 -30.111 -3.477 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 17.787 -31.935 -4.271 0.00 0.00 0.090 A ATOM 10 C UNL d 1 17.315 -29.905 -2.439 0.00 0.00 0.088 A ATOM 11 C UNL d 1 18.735 -31.696 -3.251 0.00 0.00 0.066 A ATOM 12 C UNL d 1 18.481 -30.686 -2.327 0.00 0.00 0.066 A ATOM 13 C UNL d 1 20.049 -32.389 -3.203 0.00 0.00 0.200 C ATOM 14 C UNL d 1 19.447 -30.419 -1.254 0.00 0.00 0.197 C ATOM 15 C UNL d 1 20.921 -32.331 -1.997 0.00 0.00 0.062 A ATOM 16 C UNL d 1 20.620 -31.307 -1.076 0.00 0.00 0.032 A ATOM 17 C UNL d 1 22.055 -33.137 -1.742 0.00 0.00 0.083 A ATOM 18 C UNL d 1 21.427 -31.059 0.049 0.00 0.00 0.017 A ATOM 19 C UNL d 1 22.843 -32.862 -0.601 0.00 0.00 0.038 A ATOM 20 C UNL d 1 22.547 -31.833 0.284 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 15.234 -32.523 -5.903 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 14.325 -32.923 -4.848 0.00 0.00 0.263 C ATOM 23 O UNL d 1 14.994 -33.564 -3.750 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 15.396 -34.923 -3.961 0.00 0.00 0.151 C ATOM 25 C UNL d 1 14.199 -35.803 -4.373 0.00 0.00 0.179 C ATOM 26 C UNL d 1 16.040 -35.426 -2.668 0.00 0.00 0.042 C ATOM 27 C UNL d 1 13.562 -35.184 -5.632 0.00 0.00 0.253 C ATOM 28 C UNL d 1 13.124 -33.753 -5.317 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 13.211 -35.882 -3.332 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 12.334 -35.941 -3.757 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 12.400 -35.945 -6.106 0.00 0.00 0.085 N ATOM 32 H UNL d 1 11.811 -35.337 -6.676 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 12.733 -36.660 -6.761 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 13.034 -28.695 -4.831 0.00 0.00 0.184 C ATOM 35 O UNL d 1 12.660 -27.881 -3.975 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 12.384 -28.679 -6.208 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 12.479 -27.375 -6.778 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 12.956 -27.481 -7.626 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 13.512 -30.904 -3.959 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 13.707 -31.698 -4.492 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 17.958 -32.993 -5.127 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 18.535 -32.711 -5.861 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 17.049 -28.872 -1.572 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 16.907 -29.245 -0.671 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 22.613 -34.207 -2.378 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 23.717 -34.126 -3.254 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -3.3 3.425 8.291 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 20.240 -35.681 1.298 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 21.385 -30.604 1.391 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 18.960 -34.189 -3.458 0.00 0.00 0.164 C ATOM 4 C UNL d 1 18.799 -31.862 -4.486 0.00 0.00 0.127 C ATOM 5 C UNL d 1 19.256 -33.312 -4.676 0.00 0.00 0.083 C ATOM 6 C UNL d 1 19.680 -31.249 -3.395 0.00 0.00 0.088 C ATOM 7 C UNL d 1 19.284 -33.462 -2.146 0.00 0.00 0.014 A ATOM 8 C UNL d 1 19.711 -32.111 -2.138 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 19.326 -34.187 -0.933 0.00 0.00 0.090 A ATOM 10 C UNL d 1 20.236 -31.565 -0.954 0.00 0.00 0.088 A ATOM 11 C UNL d 1 19.894 -33.647 0.243 0.00 0.00 0.066 A ATOM 12 C UNL d 1 20.333 -32.326 0.227 0.00 0.00 0.066 A ATOM 13 C UNL d 1 20.162 -34.471 1.451 0.00 0.00 0.200 C ATOM 14 C UNL d 1 20.924 -31.739 1.435 0.00 0.00 0.197 C ATOM 15 C UNL d 1 20.509 -33.850 2.760 0.00 0.00 0.062 A ATOM 16 C UNL d 1 20.930 -32.505 2.704 0.00 0.00 0.032 A ATOM 17 C UNL d 1 20.540 -34.500 4.015 0.00 0.00 0.083 A ATOM 18 C UNL d 1 21.400 -31.826 3.843 0.00 0.00 0.017 A ATOM 19 C UNL d 1 21.015 -33.787 5.140 0.00 0.00 0.038 A ATOM 20 C UNL d 1 21.449 -32.471 5.064 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 17.622 -34.751 -3.444 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 16.621 -33.937 -2.785 0.00 0.00 0.263 C ATOM 23 O UNL d 1 16.187 -34.493 -1.534 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 15.278 -35.597 -1.615 0.00 0.00 0.151 C ATOM 25 C UNL d 1 14.027 -35.234 -2.439 0.00 0.00 0.179 C ATOM 26 C UNL d 1 14.908 -36.004 -0.188 0.00 0.00 0.042 C ATOM 27 C UNL d 1 14.491 -34.760 -3.830 0.00 0.00 0.253 C ATOM 28 C UNL d 1 15.422 -33.559 -3.663 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 13.261 -34.188 -1.814 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 13.877 -33.470 -1.576 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 13.370 -34.379 -4.697 0.00 0.00 0.085 N ATOM 32 H UNL d 1 12.682 -35.133 -4.706 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 12.879 -33.595 -4.256 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 18.994 -31.137 -5.831 0.00 0.00 0.184 C ATOM 35 O UNL d 1 19.319 -31.745 -6.861 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 18.811 -29.627 -5.884 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 17.433 -29.296 -5.721 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 17.273 -29.257 -4.756 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 17.430 -31.767 -4.093 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 17.093 -32.635 -3.802 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 18.786 -35.448 -0.914 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 19.236 -35.970 -0.225 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 20.697 -30.273 -1.022 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 21.672 -30.276 -0.878 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 20.186 -35.748 4.439 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 19.263 -36.004 5.475 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -3.2 1.724 2.007 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 16.621 -29.874 -2.869 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 17.472 -34.301 -5.472 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 20.145 -32.205 0.068 0.00 0.00 0.164 C ATOM 4 C UNL d 1 21.103 -34.565 -0.037 0.00 0.00 0.127 C ATOM 5 C UNL d 1 21.400 -33.074 0.161 0.00 0.00 0.083 C ATOM 6 C UNL d 1 20.659 -34.749 -1.490 0.00 0.00 0.088 C ATOM 7 C UNL d 1 19.236 -32.646 -1.085 0.00 0.00 0.014 A ATOM 8 C UNL d 1 19.539 -33.787 -1.868 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 18.168 -31.815 -1.495 0.00 0.00 0.090 A ATOM 10 C UNL d 1 18.829 -34.009 -3.061 0.00 0.00 0.088 A ATOM 11 C UNL d 1 17.487 -32.018 -2.717 0.00 0.00 0.066 A ATOM 12 C UNL d 1 17.815 -33.130 -3.488 0.00 0.00 0.066 A ATOM 13 C UNL d 1 16.532 -31.024 -3.273 0.00 0.00 0.200 C ATOM 14 C UNL d 1 17.121 -33.367 -4.759 0.00 0.00 0.197 C ATOM 15 C UNL d 1 15.630 -31.357 -4.411 0.00 0.00 0.062 A ATOM 16 C UNL d 1 15.984 -32.502 -5.154 0.00 0.00 0.032 A ATOM 17 C UNL d 1 14.525 -30.596 -4.858 0.00 0.00 0.083 A ATOM 18 C UNL d 1 15.294 -32.872 -6.323 0.00 0.00 0.017 A ATOM 19 C UNL d 1 13.852 -30.997 -6.034 0.00 0.00 0.038 A ATOM 20 C UNL d 1 14.229 -32.113 -6.769 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 19.413 -32.089 1.316 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 20.203 -31.668 2.455 0.00 0.00 0.263 C ATOM 23 O UNL d 1 20.993 -32.733 3.007 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 20.291 -33.689 3.811 0.00 0.00 0.151 C ATOM 25 C UNL d 1 19.534 -33.003 4.965 0.00 0.00 0.179 C ATOM 26 C UNL d 1 21.313 -34.700 4.335 0.00 0.00 0.042 C ATOM 27 C UNL d 1 18.589 -31.949 4.357 0.00 0.00 0.253 C ATOM 28 C UNL d 1 19.413 -30.945 3.552 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 20.434 -32.359 5.885 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 20.298 -31.396 5.809 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 17.822 -31.226 5.379 0.00 0.00 0.085 N ATOM 32 H UNL d 1 18.286 -31.331 6.283 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 17.888 -30.224 5.177 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 22.405 -35.337 0.250 0.00 0.00 0.184 C ATOM 35 O UNL d 1 22.558 -36.001 1.284 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 23.544 -35.252 -0.757 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 24.584 -34.418 -0.249 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 24.418 -33.523 -0.608 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 20.074 -35.037 0.833 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 19.557 -34.292 1.194 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 17.790 -30.790 -0.665 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 17.068 -30.293 -1.092 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 19.211 -35.093 -3.813 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 18.695 -35.093 -4.653 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 13.896 -29.482 -4.384 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 12.594 -29.083 -4.756 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -3.2 1.678 2.215 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 15.895 -28.843 -2.983 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 16.156 -32.293 -6.873 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 19.720 -31.926 -1.451 0.00 0.00 0.164 C ATOM 4 C UNL d 1 20.550 -34.144 -2.394 0.00 0.00 0.127 C ATOM 5 C UNL d 1 20.937 -32.778 -1.816 0.00 0.00 0.083 C ATOM 6 C UNL d 1 19.885 -33.890 -3.749 0.00 0.00 0.088 C ATOM 7 C UNL d 1 18.630 -32.008 -2.526 0.00 0.00 0.014 A ATOM 8 C UNL d 1 18.763 -32.864 -3.648 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 17.548 -31.098 -2.501 0.00 0.00 0.090 A ATOM 10 C UNL d 1 17.873 -32.724 -4.727 0.00 0.00 0.088 A ATOM 11 C UNL d 1 16.683 -30.932 -3.606 0.00 0.00 0.066 A ATOM 12 C UNL d 1 16.844 -31.763 -4.711 0.00 0.00 0.066 A ATOM 13 C UNL d 1 15.698 -29.822 -3.689 0.00 0.00 0.200 C ATOM 14 C UNL d 1 15.956 -31.615 -5.871 0.00 0.00 0.197 C ATOM 15 C UNL d 1 14.621 -29.806 -4.718 0.00 0.00 0.062 A ATOM 16 C UNL d 1 14.811 -30.677 -5.812 0.00 0.00 0.032 A ATOM 17 C UNL d 1 13.495 -28.951 -4.743 0.00 0.00 0.083 A ATOM 18 C UNL d 1 13.937 -30.685 -6.914 0.00 0.00 0.017 A ATOM 19 C UNL d 1 12.635 -28.988 -5.865 0.00 0.00 0.038 A ATOM 20 C UNL d 1 12.850 -29.833 -6.945 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 19.189 -32.189 -0.126 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 19.464 -31.163 0.860 0.00 0.00 0.263 C ATOM 23 O UNL d 1 20.708 -30.484 0.624 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 21.896 -31.196 0.990 0.00 0.00 0.151 C ATOM 25 C UNL d 1 21.857 -31.627 2.470 0.00 0.00 0.179 C ATOM 26 C UNL d 1 23.092 -30.287 0.705 0.00 0.00 0.042 C ATOM 27 C UNL d 1 20.584 -32.469 2.689 0.00 0.00 0.253 C ATOM 28 C UNL d 1 19.362 -31.630 2.317 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 21.834 -30.494 3.356 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 20.910 -30.355 3.638 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 20.445 -32.925 4.077 0.00 0.00 0.085 N ATOM 32 H UNL d 1 20.458 -32.115 4.699 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 19.504 -33.315 4.191 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 21.848 -34.960 -2.555 0.00 0.00 0.184 C ATOM 35 O UNL d 1 22.407 -35.497 -1.589 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 22.471 -35.081 -3.939 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 23.570 -34.180 -4.060 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 23.218 -33.290 -3.858 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 19.645 -34.858 -1.552 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 19.882 -34.742 -0.613 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 17.343 -30.368 -1.358 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 18.103 -29.771 -1.228 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 18.091 -33.534 -5.814 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 17.632 -33.145 -6.596 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 12.992 -28.031 -3.870 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 12.133 -26.973 -4.236 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -3.2 2.946 3.643 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 15.473 -32.196 -3.078 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 17.238 -35.201 -6.945 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 20.402 -32.878 -1.766 0.00 0.00 0.164 C ATOM 4 C UNL d 1 22.187 -34.415 -2.740 0.00 0.00 0.127 C ATOM 5 C UNL d 1 21.862 -33.018 -2.200 0.00 0.00 0.083 C ATOM 6 C UNL d 1 21.417 -34.584 -4.052 0.00 0.00 0.088 C ATOM 7 C UNL d 1 19.449 -33.539 -2.768 0.00 0.00 0.014 A ATOM 8 C UNL d 1 19.938 -34.257 -3.888 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 18.059 -33.294 -2.683 0.00 0.00 0.090 A ATOM 10 C UNL d 1 19.045 -34.626 -4.909 0.00 0.00 0.088 A ATOM 11 C UNL d 1 17.173 -33.630 -3.731 0.00 0.00 0.066 A ATOM 12 C UNL d 1 17.674 -34.312 -4.837 0.00 0.00 0.066 A ATOM 13 C UNL d 1 15.761 -33.169 -3.761 0.00 0.00 0.200 C ATOM 14 C UNL d 1 16.776 -34.675 -5.939 0.00 0.00 0.197 C ATOM 15 C UNL d 1 14.772 -33.737 -4.720 0.00 0.00 0.062 A ATOM 16 C UNL d 1 15.318 -34.437 -5.815 0.00 0.00 0.032 A ATOM 17 C UNL d 1 13.369 -33.564 -4.680 0.00 0.00 0.083 A ATOM 18 C UNL d 1 14.513 -34.927 -6.860 0.00 0.00 0.017 A ATOM 19 C UNL d 1 12.589 -34.072 -5.744 0.00 0.00 0.038 A ATOM 20 C UNL d 1 13.145 -34.738 -6.828 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 20.144 -33.319 -0.408 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 20.030 -32.256 0.571 0.00 0.00 0.263 C ATOM 23 O UNL d 1 19.081 -31.248 0.188 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 19.514 -30.319 -0.813 0.00 0.00 0.151 C ATOM 25 C UNL d 1 20.821 -29.616 -0.396 0.00 0.00 0.179 C ATOM 26 C UNL d 1 18.385 -29.312 -1.037 0.00 0.00 0.042 C ATOM 27 C UNL d 1 21.879 -30.700 -0.113 0.00 0.00 0.253 C ATOM 28 C UNL d 1 21.363 -31.624 0.990 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 20.642 -28.810 0.782 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 20.133 -29.335 1.427 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 23.167 -30.133 0.303 0.00 0.00 0.085 N ATOM 32 H UNL d 1 23.499 -30.629 1.132 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 23.861 -30.356 -0.418 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 23.709 -34.476 -2.976 0.00 0.00 0.184 C ATOM 35 O UNL d 1 24.251 -33.869 -3.910 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 24.561 -35.331 -2.048 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 24.150 -35.143 -0.695 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 23.520 -34.395 -0.702 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 21.809 -35.453 -1.835 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 22.074 -36.326 -2.179 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 17.572 -32.721 -1.535 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 17.083 -31.913 -1.774 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 19.586 -35.260 -6.001 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 18.874 -35.406 -6.667 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 12.516 -32.987 -3.785 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 12.133 -33.571 -2.559 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL