MODEL 1 REMARK VINA RESULT: 19.0 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 21.015 9.617 -12.263 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 23.058 6.057 -9.061 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 20.053 5.223 -14.762 0.00 0.00 0.164 C ATOM 4 C UNL d 1 20.848 2.843 -14.312 0.00 0.00 0.127 C ATOM 5 C UNL d 1 19.670 3.743 -14.703 0.00 0.00 0.083 C ATOM 6 C UNL d 1 21.204 3.168 -12.860 0.00 0.00 0.088 C ATOM 7 C UNL d 1 20.949 5.622 -13.584 0.00 0.00 0.014 A ATOM 8 C UNL d 1 21.405 4.664 -12.645 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 21.193 6.990 -13.319 0.00 0.00 0.090 A ATOM 10 C UNL d 1 22.004 5.103 -11.452 0.00 0.00 0.088 A ATOM 11 C UNL d 1 21.757 7.427 -12.099 0.00 0.00 0.066 A ATOM 12 C UNL d 1 22.176 6.473 -11.176 0.00 0.00 0.066 A ATOM 13 C UNL d 1 21.800 8.861 -11.708 0.00 0.00 0.200 C ATOM 14 C UNL d 1 22.769 6.900 -9.903 0.00 0.00 0.197 C ATOM 15 C UNL d 1 22.622 9.335 -10.560 0.00 0.00 0.062 A ATOM 16 C UNL d 1 23.044 8.335 -9.659 0.00 0.00 0.032 A ATOM 17 C UNL d 1 22.937 10.678 -10.251 0.00 0.00 0.083 A ATOM 18 C UNL d 1 23.727 8.648 -8.469 0.00 0.00 0.017 A ATOM 19 C UNL d 1 23.627 10.957 -9.049 0.00 0.00 0.038 A ATOM 20 C UNL d 1 24.013 9.964 -8.159 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 20.619 5.636 -16.033 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 19.800 5.348 -17.193 0.00 0.00 0.263 C ATOM 23 O UNL d 1 19.866 3.969 -17.591 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 21.050 3.569 -18.291 0.00 0.00 0.151 C ATOM 25 C UNL d 1 21.284 4.441 -19.540 0.00 0.00 0.179 C ATOM 26 C UNL d 1 20.898 2.093 -18.661 0.00 0.00 0.042 C ATOM 27 C UNL d 1 21.345 5.914 -19.090 0.00 0.00 0.253 C ATOM 28 C UNL d 1 20.034 6.276 -18.390 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 20.230 4.284 -20.506 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 19.390 4.528 -20.073 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 21.557 6.836 -20.212 0.00 0.00 0.085 N ATOM 32 H UNL d 1 21.091 6.466 -21.042 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 21.055 7.706 -20.009 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 20.379 1.382 -14.457 0.00 0.00 0.184 C ATOM 35 O UNL d 1 21.098 0.428 -14.129 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 19.003 1.109 -15.049 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 18.671 2.120 -16.000 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 17.795 1.878 -16.362 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 21.994 3.054 -15.137 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 22.621 3.666 -14.707 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 20.873 7.904 -14.290 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 20.264 8.563 -13.910 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 22.366 4.132 -10.550 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 22.865 3.427 -11.027 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 22.725 11.866 -10.888 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 23.665 12.916 -10.947 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: 21.3 1.201 1.709 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 21.058 9.523 -12.740 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 22.132 5.836 -9.225 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 20.089 5.202 -15.362 0.00 0.00 0.164 C ATOM 4 C UNL d 1 20.540 2.762 -14.777 0.00 0.00 0.127 C ATOM 5 C UNL d 1 19.549 3.771 -15.368 0.00 0.00 0.083 C ATOM 6 C UNL d 1 20.671 3.078 -13.285 0.00 0.00 0.088 C ATOM 7 C UNL d 1 20.804 5.531 -14.046 0.00 0.00 0.014 A ATOM 8 C UNL d 1 20.987 4.549 -13.041 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 21.140 6.871 -13.745 0.00 0.00 0.090 A ATOM 10 C UNL d 1 21.414 4.948 -11.762 0.00 0.00 0.088 A ATOM 11 C UNL d 1 21.527 7.272 -12.446 0.00 0.00 0.066 A ATOM 12 C UNL d 1 21.677 6.298 -11.463 0.00 0.00 0.066 A ATOM 13 C UNL d 1 21.651 8.701 -12.056 0.00 0.00 0.200 C ATOM 14 C UNL d 1 22.082 6.687 -10.107 0.00 0.00 0.197 C ATOM 15 C UNL d 1 22.308 9.111 -10.783 0.00 0.00 0.062 A ATOM 16 C UNL d 1 22.459 8.091 -9.821 0.00 0.00 0.032 A ATOM 17 C UNL d 1 22.702 10.421 -10.425 0.00 0.00 0.083 A ATOM 18 C UNL d 1 22.955 8.355 -8.531 0.00 0.00 0.017 A ATOM 19 C UNL d 1 23.199 10.651 -9.122 0.00 0.00 0.038 A ATOM 20 C UNL d 1 23.319 9.641 -8.177 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 20.907 5.530 -16.515 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 21.461 4.391 -17.218 0.00 0.00 0.263 C ATOM 23 O UNL d 1 22.499 4.758 -18.141 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 22.069 5.347 -19.374 0.00 0.00 0.151 C ATOM 25 C UNL d 1 21.070 4.435 -20.113 0.00 0.00 0.179 C ATOM 26 C UNL d 1 23.314 5.616 -20.222 0.00 0.00 0.042 C ATOM 27 C UNL d 1 19.891 4.150 -19.163 0.00 0.00 0.253 C ATOM 28 C UNL d 1 20.422 3.486 -17.893 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 21.674 3.190 -20.505 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 21.539 2.552 -19.780 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 18.879 3.276 -19.770 0.00 0.00 0.085 N ATOM 32 H UNL d 1 18.820 2.409 -19.233 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 17.962 3.714 -19.643 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 19.953 1.355 -14.999 0.00 0.00 0.184 C ATOM 35 O UNL d 1 18.772 1.183 -15.332 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 20.847 0.144 -14.771 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 21.222 0.064 -13.397 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 20.388 0.072 -12.885 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 21.827 2.839 -15.389 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 22.342 2.029 -15.214 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 21.091 7.794 -14.758 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 21.169 8.686 -14.372 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 21.510 3.963 -10.810 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 21.379 3.088 -11.245 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 22.729 11.611 -11.091 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 23.707 12.610 -10.897 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL