MODEL 1 REMARK VINA RESULT: 1.7 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 37.970 6.935 31.472 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 34.313 9.131 34.455 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 34.364 8.195 28.024 0.00 0.00 0.164 C ATOM 4 C UNL d 1 31.986 9.057 28.341 0.00 0.00 0.127 C ATOM 5 C UNL d 1 33.295 9.183 27.554 0.00 0.00 0.083 C ATOM 6 C UNL d 1 32.274 9.513 29.774 0.00 0.00 0.088 C ATOM 7 C UNL d 1 34.411 8.099 29.554 0.00 0.00 0.014 A ATOM 8 C UNL d 1 33.483 8.797 30.365 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 35.495 7.445 30.184 0.00 0.00 0.090 A ATOM 10 C UNL d 1 33.713 8.887 31.749 0.00 0.00 0.088 A ATOM 11 C UNL d 1 35.745 7.575 31.569 0.00 0.00 0.066 A ATOM 12 C UNL d 1 34.837 8.287 32.348 0.00 0.00 0.066 A ATOM 13 C UNL d 1 37.002 7.096 32.201 0.00 0.00 0.200 C ATOM 14 C UNL d 1 35.071 8.434 33.790 0.00 0.00 0.197 C ATOM 15 C UNL d 1 37.146 6.996 33.680 0.00 0.00 0.062 A ATOM 16 C UNL d 1 36.195 7.715 34.434 0.00 0.00 0.032 A ATOM 17 C UNL d 1 38.180 6.333 34.381 0.00 0.00 0.083 A ATOM 18 C UNL d 1 36.275 7.808 35.836 0.00 0.00 0.017 A ATOM 19 C UNL d 1 38.229 6.444 35.789 0.00 0.00 0.038 A ATOM 20 C UNL d 1 37.299 7.177 36.516 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 34.272 6.885 27.406 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 33.099 6.116 27.770 0.00 0.00 0.263 C ATOM 23 O UNL d 1 32.916 6.021 29.192 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 33.770 5.099 29.879 0.00 0.00 0.151 C ATOM 25 C UNL d 1 33.658 3.681 29.284 0.00 0.00 0.179 C ATOM 26 C UNL d 1 33.382 5.116 31.359 0.00 0.00 0.042 C ATOM 27 C UNL d 1 33.985 3.766 27.781 0.00 0.00 0.253 C ATOM 28 C UNL d 1 33.009 4.734 27.112 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 32.338 3.135 29.451 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 31.762 3.846 29.790 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 33.897 2.462 27.112 0.00 0.00 0.085 N ATOM 32 H UNL d 1 34.646 2.390 26.421 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 34.118 1.736 27.800 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 30.950 9.974 27.663 0.00 0.00 0.184 C ATOM 35 O UNL d 1 29.788 9.602 27.449 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 31.382 11.364 27.217 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 31.304 12.274 28.313 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 31.101 13.150 27.927 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 31.488 7.719 28.364 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 30.629 7.661 27.907 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 36.312 6.659 29.413 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 37.159 6.537 29.881 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 32.817 9.633 32.476 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 32.773 10.539 32.091 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 39.221 5.541 33.995 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 39.226 4.132 34.087 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: 2.1 3.423 6.056 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 35.673 7.530 31.210 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 35.069 3.986 27.445 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 30.747 8.189 29.873 0.00 0.00 0.164 C ATOM 4 C UNL d 1 29.406 7.224 27.932 0.00 0.00 0.127 C ATOM 5 C UNL d 1 29.422 7.571 29.425 0.00 0.00 0.083 C ATOM 6 C UNL d 1 30.407 6.086 27.721 0.00 0.00 0.088 C ATOM 7 C UNL d 1 31.947 7.460 29.256 0.00 0.00 0.014 A ATOM 8 C UNL d 1 31.772 6.413 28.318 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 33.250 7.711 29.746 0.00 0.00 0.090 A ATOM 10 C UNL d 1 32.872 5.610 27.973 0.00 0.00 0.088 A ATOM 11 C UNL d 1 34.343 6.874 29.428 0.00 0.00 0.066 A ATOM 12 C UNL d 1 34.148 5.832 28.526 0.00 0.00 0.066 A ATOM 13 C UNL d 1 35.656 6.979 30.118 0.00 0.00 0.200 C ATOM 14 C UNL d 1 35.267 4.950 28.175 0.00 0.00 0.197 C ATOM 15 C UNL d 1 36.869 6.284 29.604 0.00 0.00 0.062 A ATOM 16 C UNL d 1 36.630 5.249 28.676 0.00 0.00 0.032 A ATOM 17 C UNL d 1 38.202 6.504 30.019 0.00 0.00 0.083 A ATOM 18 C UNL d 1 37.667 4.430 28.194 0.00 0.00 0.017 A ATOM 19 C UNL d 1 39.221 5.664 29.513 0.00 0.00 0.038 A ATOM 20 C UNL d 1 38.966 4.633 28.619 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 30.829 9.623 29.674 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 31.700 10.045 28.596 0.00 0.00 0.263 C ATOM 23 O UNL d 1 32.933 10.613 29.066 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 32.860 11.952 29.570 0.00 0.00 0.151 C ATOM 25 C UNL d 1 32.257 12.911 28.524 0.00 0.00 0.179 C ATOM 26 C UNL d 1 34.273 12.379 29.969 0.00 0.00 0.042 C ATOM 27 C UNL d 1 30.873 12.367 28.118 0.00 0.00 0.253 C ATOM 28 C UNL d 1 31.039 10.956 27.555 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 33.087 13.016 27.354 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 33.153 12.128 26.955 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 30.212 13.208 27.112 0.00 0.00 0.085 N ATOM 32 H UNL d 1 29.808 12.610 26.390 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 29.402 13.654 27.553 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 27.974 6.778 27.578 0.00 0.00 0.184 C ATOM 35 O UNL d 1 27.016 7.562 27.618 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 27.732 5.323 27.199 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 26.543 4.846 27.826 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 26.786 4.012 28.275 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 29.771 8.332 27.110 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 28.984 8.847 26.853 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 33.440 8.808 30.546 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 32.791 8.781 31.273 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 32.629 4.568 27.111 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 33.209 4.669 26.320 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 38.792 7.409 30.852 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 38.741 8.808 30.673 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: 3.6 3.231 8.312 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 30.437 8.136 27.122 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 31.089 2.971 27.110 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 35.472 7.671 28.079 0.00 0.00 0.164 C ATOM 4 C UNL d 1 36.884 5.614 28.602 0.00 0.00 0.127 C ATOM 5 C UNL d 1 36.787 6.932 27.826 0.00 0.00 0.083 C ATOM 6 C UNL d 1 35.835 4.666 28.018 0.00 0.00 0.088 C ATOM 7 C UNL d 1 34.277 6.711 28.087 0.00 0.00 0.014 A ATOM 8 C UNL d 1 34.455 5.310 27.963 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 32.961 7.226 28.045 0.00 0.00 0.090 A ATOM 10 C UNL d 1 33.335 4.495 27.721 0.00 0.00 0.088 A ATOM 11 C UNL d 1 31.845 6.408 27.759 0.00 0.00 0.066 A ATOM 12 C UNL d 1 32.040 5.037 27.613 0.00 0.00 0.066 A ATOM 13 C UNL d 1 30.497 6.967 27.476 0.00 0.00 0.200 C ATOM 14 C UNL d 1 30.898 4.164 27.319 0.00 0.00 0.197 C ATOM 15 C UNL d 1 29.283 6.104 27.438 0.00 0.00 0.062 A ATOM 16 C UNL d 1 29.524 4.720 27.310 0.00 0.00 0.032 A ATOM 17 C UNL d 1 27.939 6.544 27.428 0.00 0.00 0.083 A ATOM 18 C UNL d 1 28.476 3.796 27.145 0.00 0.00 0.017 A ATOM 19 C UNL d 1 26.911 5.589 27.263 0.00 0.00 0.038 A ATOM 20 C UNL d 1 27.165 4.232 27.114 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 35.488 8.519 29.257 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 35.771 7.835 30.502 0.00 0.00 0.263 C ATOM 23 O UNL d 1 34.961 6.664 30.690 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 33.604 6.891 31.090 0.00 0.00 0.151 C ATOM 25 C UNL d 1 33.535 7.736 32.378 0.00 0.00 0.179 C ATOM 26 C UNL d 1 32.938 5.528 31.280 0.00 0.00 0.042 C ATOM 27 C UNL d 1 34.295 9.053 32.128 0.00 0.00 0.253 C ATOM 28 C UNL d 1 35.740 8.729 31.747 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 34.125 7.053 33.498 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 34.176 7.685 34.239 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 34.297 9.932 33.303 0.00 0.00 0.085 N ATOM 32 H UNL d 1 33.342 10.241 33.491 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 34.546 9.369 34.122 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 38.309 5.063 28.398 0.00 0.00 0.184 C ATOM 35 O UNL d 1 39.229 5.317 29.188 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 38.594 4.206 27.172 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 39.117 2.941 27.572 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 39.722 2.656 26.857 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 36.640 5.784 29.999 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 37.479 5.809 30.496 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 32.781 8.562 28.301 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 33.153 9.074 27.560 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 33.576 3.155 27.542 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 34.495 3.041 27.203 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 27.348 7.766 27.558 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 28.013 8.997 27.368 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL