MODEL 1 REMARK VINA RESULT: -5.0 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 -6.331 -0.970 0.667 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -2.295 -1.917 3.816 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -8.656 -2.605 4.958 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -7.697 -3.639 7.081 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -8.699 -2.644 6.486 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -6.295 -3.100 6.786 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -7.216 -2.628 4.432 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -6.112 -2.767 5.310 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -6.959 -2.338 3.072 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -4.815 -2.531 4.824 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -5.657 -2.060 2.599 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -4.586 -2.175 3.481 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -5.401 -1.523 1.237 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -3.223 -1.895 3.015 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -4.029 -1.483 0.656 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -2.973 -1.623 1.580 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -3.696 -1.233 -0.695 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -1.626 -1.490 1.194 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -2.333 -1.108 -1.050 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -1.305 -1.224 -0.124 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -9.479 -3.613 4.317 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -10.669 -3.991 5.051 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -10.385 -4.847 6.169 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -10.105 -6.218 5.861 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -11.249 -6.854 5.047 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -9.879 -6.957 7.181 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -11.463 -6.006 3.779 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -11.797 -4.571 4.189 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -12.475 -6.903 5.798 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -12.268 -6.666 6.721 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -12.545 -6.524 2.932 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -12.279 -7.443 2.575 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -13.356 -6.711 3.530 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 -7.960 -3.708 8.597 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -7.096 -4.100 9.394 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -9.333 -3.311 9.122 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -10.131 -4.475 9.331 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -10.670 -4.298 10.128 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 -7.826 -4.946 6.519 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -8.756 -5.137 6.298 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -8.017 -2.339 2.200 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -7.770 -1.825 1.409 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -3.790 -2.614 5.736 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -3.303 -3.458 5.587 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -4.432 -1.080 -1.833 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -4.007 -1.483 -3.118 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -4.5 2.844 9.242 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 -7.719 -4.266 8.064 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -11.550 -4.060 4.545 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -5.860 -0.922 4.623 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -6.717 -0.257 2.316 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -6.119 0.224 3.643 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -8.123 -0.781 2.617 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -7.019 -1.925 4.638 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -8.120 -1.794 3.756 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -7.089 -2.904 5.657 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -9.269 -2.575 3.971 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -8.261 -3.655 5.895 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -9.344 -3.495 5.034 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -8.432 -4.508 7.100 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -10.573 -4.267 5.256 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -9.545 -5.492 7.212 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -10.613 -5.308 6.309 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -9.666 -6.516 8.179 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -11.783 -6.087 6.375 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -10.854 -7.282 8.215 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -11.907 -7.072 7.335 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -4.581 -1.581 4.437 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -3.543 -0.754 3.856 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -3.365 -0.990 2.450 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -2.654 -2.182 2.095 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -1.269 -2.231 2.770 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -2.534 -2.218 0.570 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -1.474 -2.109 4.292 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -2.199 -0.797 4.594 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -0.418 -1.163 2.319 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 0.370 -1.564 1.905 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -0.207 -2.136 5.034 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -0.374 -2.513 5.968 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 0.407 -2.824 4.589 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 -6.766 0.956 1.367 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -6.904 2.112 1.789 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -6.672 0.716 -0.134 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -7.440 -0.430 -0.495 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -6.992 -1.199 -0.090 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 -5.946 -1.296 1.714 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -6.419 -2.148 1.758 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -5.971 -3.121 6.422 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -6.146 -2.806 7.327 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -10.329 -2.358 3.125 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -10.350 -1.402 2.883 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -8.844 -6.987 9.160 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -8.584 -8.355 9.393 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -3.6 2.992 9.013 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 -6.903 -4.480 6.856 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -11.467 -2.296 5.631 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -5.616 -1.381 2.955 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -7.067 -0.030 1.353 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -5.808 -0.050 2.226 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -8.272 -0.087 2.295 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -6.938 -1.908 3.527 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -8.163 -1.239 3.287 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -6.927 -2.980 4.449 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -9.300 -1.604 4.029 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -8.061 -3.314 5.222 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -9.252 -2.629 4.993 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -8.000 -4.272 6.357 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -10.446 -2.958 5.779 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -9.234 -4.815 6.991 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -10.422 -4.105 6.718 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -9.307 -5.902 7.893 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -11.641 -4.432 7.339 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -10.548 -6.205 8.496 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -11.704 -5.480 8.237 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -4.928 -2.391 2.172 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -4.916 -2.155 0.743 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -5.370 -3.289 -0.013 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -4.439 -4.369 -0.153 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -3.109 -3.886 -0.765 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -5.096 -5.443 -1.022 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -2.557 -2.755 0.124 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -3.586 -1.626 0.191 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -3.286 -3.393 -2.104 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -4.244 -3.313 -2.269 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -1.288 -2.214 -0.379 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -1.331 -2.150 -1.397 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -1.211 -1.241 -0.067 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 -7.050 1.284 0.549 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -6.992 2.390 1.104 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -7.136 1.216 -0.969 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -5.899 0.756 -1.509 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -5.636 -0.018 -0.971 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 -7.123 -1.135 0.450 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -7.240 -0.826 -0.468 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -5.774 -3.712 4.577 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -5.686 -4.294 3.800 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -10.443 -0.877 3.803 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -11.033 -0.961 4.588 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -8.395 -6.806 8.352 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -8.709 -7.898 9.191 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -3.5 1.404 2.043 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 -5.907 -0.870 -0.098 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -1.306 -1.637 2.215 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -7.285 -1.915 4.749 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -5.910 -2.748 6.727 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -6.998 -1.782 6.245 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -4.595 -2.307 6.082 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -5.992 -2.060 3.937 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -4.728 -2.148 4.572 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -6.028 -1.934 2.529 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -3.561 -2.024 3.798 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -4.853 -1.767 1.761 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -3.620 -1.830 2.404 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -4.886 -1.396 0.322 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -2.384 -1.664 1.630 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -3.672 -1.481 -0.536 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -2.444 -1.564 0.153 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -3.632 -1.398 -1.947 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -1.210 -1.533 -0.522 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -2.376 -1.372 -2.594 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -1.175 -1.429 -1.899 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -8.245 -2.952 4.420 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -9.460 -2.935 5.208 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -9.286 -3.512 6.512 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -9.235 -4.942 6.569 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -10.486 -5.573 5.928 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -9.095 -5.347 8.037 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -10.597 -5.053 4.481 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -10.688 -3.527 4.506 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -11.684 -5.232 6.647 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -11.464 -4.515 7.270 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -11.769 -5.590 3.779 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -12.595 -5.471 4.367 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -11.952 -4.996 2.964 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 -5.842 -2.637 8.263 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -6.181 -3.571 9.002 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -5.373 -1.328 8.883 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -4.013 -1.444 9.299 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -3.931 -2.321 9.724 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 -6.182 -4.102 6.364 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -6.923 -4.149 5.732 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -7.249 -1.986 1.906 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -7.292 -1.271 1.244 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -2.366 -2.050 4.475 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -2.547 -1.947 5.439 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -4.593 -1.340 -2.914 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -5.008 -2.443 -3.691 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -3.3 2.617 8.316 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 -9.192 -3.603 4.273 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -6.219 -3.453 8.544 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -4.647 -2.099 2.385 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -2.504 -1.390 3.570 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -3.121 -2.196 2.421 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -2.926 -2.068 4.875 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -5.253 -2.204 3.790 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -4.433 -2.283 4.943 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -6.646 -2.397 3.942 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -5.014 -2.631 6.175 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -7.218 -2.787 5.173 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -6.394 -2.887 6.291 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -8.633 -3.224 5.293 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -6.963 -3.287 7.584 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -9.296 -3.378 6.619 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -8.428 -3.454 7.728 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -10.681 -3.540 6.852 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -8.903 -3.715 9.026 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -11.125 -3.799 8.169 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -10.255 -3.896 9.246 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -5.149 -0.942 1.668 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -5.749 -1.231 0.381 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -5.967 -2.635 0.171 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -4.810 -3.412 -0.161 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -4.093 -2.846 -1.403 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -5.264 -4.855 -0.387 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -3.742 -1.372 -1.123 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -5.028 -0.603 -0.818 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -4.920 -2.922 -2.577 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -5.702 -2.358 -2.428 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -3.060 -0.732 -2.254 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -2.072 -0.988 -2.237 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -3.415 -1.152 -3.119 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 -0.974 -1.430 3.391 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -0.206 -1.576 4.351 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -0.395 -1.254 1.994 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -0.528 0.104 1.577 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -0.918 0.586 2.334 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 -2.943 -0.032 3.581 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -3.709 0.089 2.991 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -7.451 -2.185 2.852 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -7.492 -1.227 2.675 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -4.161 -2.758 7.244 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -3.512 -2.017 7.221 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -11.782 -3.496 6.048 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -12.072 -4.443 5.042 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -3.1 2.926 8.653 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 -6.566 -3.720 3.112 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -2.260 -1.732 5.260 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -3.762 -2.475 -1.019 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -1.591 -1.155 -1.222 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -2.388 -2.380 -1.685 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -1.247 -1.370 0.254 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -3.690 -2.145 0.476 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -2.481 -1.717 1.079 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -4.794 -2.428 1.313 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -2.393 -1.670 2.481 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -4.687 -2.420 2.722 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -3.484 -2.023 3.299 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -5.761 -2.944 3.606 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -3.347 -2.002 4.760 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -5.757 -2.693 5.075 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -4.525 -2.273 5.618 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -6.829 -2.919 5.969 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -4.340 -2.110 7.003 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -6.611 -2.743 7.354 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -5.384 -2.354 7.875 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -4.798 -1.712 -1.689 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -5.384 -2.358 -2.847 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -6.785 -2.630 -2.682 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -7.119 -3.749 -1.853 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -6.434 -5.038 -2.349 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -8.642 -3.891 -1.849 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -4.915 -4.784 -2.399 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -4.637 -3.605 -3.333 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -6.894 -5.416 -3.659 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -6.977 -4.604 -4.192 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -4.165 -5.954 -2.871 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -4.819 -6.710 -3.079 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -3.751 -5.722 -3.780 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 -0.317 -1.081 -2.085 0.00 0.00 0.184 C ATOM 35 O UNL d 1 0.575 -1.938 -2.011 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -0.141 0.097 -3.034 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -0.164 1.321 -2.302 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 0.009 2.032 -2.951 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 -2.326 0.061 -1.362 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -2.522 0.241 -2.300 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -5.999 -2.709 0.721 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -5.880 -2.700 -0.247 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -1.177 -1.313 3.011 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -0.744 -0.670 2.403 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -8.132 -3.288 5.802 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -8.839 -4.135 6.682 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -2.9 2.269 8.063 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 -9.259 -4.327 4.574 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -6.845 -3.902 9.167 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -4.740 -2.255 3.243 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -2.852 -1.317 4.676 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -3.228 -2.169 3.459 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -3.338 -2.064 5.920 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -5.489 -2.457 4.566 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -4.806 -2.459 5.807 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -6.856 -2.818 4.551 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -5.481 -2.897 6.961 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -7.517 -3.298 5.705 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -6.823 -3.319 6.912 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -8.873 -3.902 5.654 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -7.487 -3.808 8.126 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -9.663 -4.159 6.891 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -8.928 -4.152 8.095 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -11.036 -4.491 6.958 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -9.516 -4.493 9.327 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -11.596 -4.825 8.212 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -10.853 -4.838 9.385 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -5.291 -1.153 2.477 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -4.957 -1.159 1.067 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -5.996 -0.601 0.247 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -7.134 -1.438 0.011 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -6.717 -2.792 -0.598 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -8.089 -0.681 -0.914 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -5.699 -3.450 0.353 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -4.499 -2.517 0.522 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -6.119 -2.632 -1.896 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -5.343 -3.221 -1.941 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -5.227 -4.749 -0.141 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -5.999 -5.232 -0.603 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -4.551 -4.578 -0.892 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 -1.318 -1.170 4.679 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -0.570 -2.120 4.945 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -0.712 0.193 4.375 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -0.887 1.066 5.490 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -0.004 1.168 5.899 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 -3.450 -0.021 4.642 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -4.121 0.069 5.344 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -7.548 -2.685 3.375 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -8.104 -1.886 3.428 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -4.749 -2.941 8.123 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -3.791 -2.970 7.893 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -12.033 -4.564 6.030 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -12.061 -5.488 4.963 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -2.6 2.761 9.129 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 -6.707 -4.032 6.996 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -11.338 -2.241 5.434 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -5.466 -1.305 2.812 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -6.937 -0.215 1.038 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -5.704 -0.073 1.938 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -8.164 -0.235 1.952 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -6.775 -1.838 3.406 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -8.026 -1.266 3.067 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -6.737 -2.803 4.440 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -9.164 -1.610 3.817 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -7.875 -3.112 5.218 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -9.091 -2.521 4.888 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -7.798 -3.938 6.451 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -10.290 -2.828 5.677 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -9.020 -4.475 7.112 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -10.234 -3.864 6.735 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -9.063 -5.461 8.125 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -11.453 -4.187 7.359 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -10.305 -5.764 8.729 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -11.488 -5.135 8.365 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -4.705 -2.355 2.160 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -3.494 -1.914 1.499 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -3.753 -1.063 0.371 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -4.203 -1.714 -0.823 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -3.216 -2.812 -1.267 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -4.373 -0.645 -1.904 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -3.041 -3.800 -0.097 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -2.522 -3.039 1.124 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -1.934 -2.266 -1.622 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -1.286 -2.995 -1.615 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -2.107 -4.887 -0.414 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -1.524 -5.077 0.403 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -2.650 -5.746 -0.542 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 -6.963 1.005 0.097 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -6.596 0.928 -1.083 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -7.427 2.346 0.648 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -6.353 2.994 1.326 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -6.750 3.739 1.820 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 -6.910 -1.411 0.260 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -6.104 -1.450 -0.288 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -5.552 -3.453 4.674 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -5.079 -2.991 5.390 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -10.336 -0.973 3.486 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -10.325 -0.068 3.876 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -8.120 -6.260 8.701 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -8.406 -7.456 9.394 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -2.4 2.547 8.153 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 -9.457 -4.634 4.573 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -7.055 -4.015 9.150 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -5.117 -2.228 3.210 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -3.297 -1.146 4.629 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -3.615 -2.027 3.416 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -3.718 -1.925 5.877 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -5.840 -2.484 4.538 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -5.152 -2.431 5.775 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -7.176 -2.947 4.532 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -5.784 -2.915 6.933 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -7.791 -3.472 5.691 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -7.091 -3.438 6.894 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -9.099 -4.179 5.650 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -7.708 -3.973 8.113 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -9.859 -4.492 6.892 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -9.119 -4.425 8.091 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -11.202 -4.926 6.968 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -9.673 -4.807 9.327 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -11.728 -5.299 8.226 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -10.979 -5.252 9.394 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -5.755 -1.173 2.445 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -6.578 -1.627 1.342 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -6.279 -2.974 0.943 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -5.089 -3.155 0.167 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -5.105 -2.271 -1.097 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -4.983 -4.638 -0.190 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -5.294 -0.807 -0.655 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -6.601 -0.688 0.130 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -6.170 -2.638 -1.991 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -6.996 -2.672 -1.472 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -5.332 0.122 -1.790 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -4.403 0.177 -2.209 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -5.915 -0.295 -2.523 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 -1.778 -0.883 4.623 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -1.306 0.231 4.886 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -0.839 -2.022 4.252 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -0.002 -2.346 5.361 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -0.552 -2.875 5.973 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 -3.992 0.101 4.596 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -3.784 0.634 5.386 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -7.883 -2.869 3.359 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -7.261 -2.949 2.614 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -5.045 -2.901 8.091 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -4.777 -1.972 8.284 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -12.196 -5.077 6.046 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -12.220 -6.085 5.059 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL