MODEL 1 REMARK VINA RESULT: 3.3 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 6.566 2.842 5.870 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 4.925 3.350 0.956 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 2.037 5.210 6.473 0.00 0.00 0.164 C ATOM 4 C UNL d 1 0.457 6.243 4.760 0.00 0.00 0.127 C ATOM 5 C UNL d 1 0.586 5.387 6.024 0.00 0.00 0.083 C ATOM 6 C UNL d 1 1.082 5.449 3.610 0.00 0.00 0.088 C ATOM 7 C UNL d 1 2.968 4.942 5.284 0.00 0.00 0.014 A ATOM 8 C UNL d 1 2.486 4.965 3.951 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 4.290 4.497 5.512 0.00 0.00 0.090 A ATOM 10 C UNL d 1 3.302 4.469 2.919 0.00 0.00 0.088 A ATOM 11 C UNL d 1 5.089 3.961 4.478 0.00 0.00 0.066 A ATOM 12 C UNL d 1 4.591 3.966 3.178 0.00 0.00 0.066 A ATOM 13 C UNL d 1 6.380 3.274 4.741 0.00 0.00 0.200 C ATOM 14 C UNL d 1 5.402 3.418 2.083 0.00 0.00 0.197 C ATOM 15 C UNL d 1 7.334 2.950 3.643 0.00 0.00 0.062 A ATOM 16 C UNL d 1 6.796 2.986 2.340 0.00 0.00 0.032 A ATOM 17 C UNL d 1 8.676 2.532 3.792 0.00 0.00 0.083 A ATOM 18 C UNL d 1 7.545 2.591 1.216 0.00 0.00 0.017 A ATOM 19 C UNL d 1 9.402 2.146 2.642 0.00 0.00 0.038 A ATOM 20 C UNL d 1 8.850 2.163 1.368 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 2.533 6.287 7.311 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 2.290 6.120 8.730 0.00 0.00 0.263 C ATOM 23 O UNL d 1 1.255 5.165 9.009 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -0.090 5.611 8.802 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -0.387 6.890 9.610 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -1.028 4.470 9.199 0.00 0.00 0.042 C ATOM 27 C UNL d 1 0.648 7.959 9.209 0.00 0.00 0.253 C ATOM 28 C UNL d 1 2.052 7.427 9.497 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -0.304 6.658 11.027 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 0.328 7.302 11.398 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 0.460 9.223 9.932 0.00 0.00 0.085 N ATOM 32 H UNL d 1 1.132 9.273 10.699 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 0.730 9.990 9.309 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 -1.045 6.486 4.518 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -1.450 7.257 3.638 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -2.055 5.776 5.409 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -2.152 4.401 5.039 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -1.384 4.218 4.462 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 1.125 7.500 4.881 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 0.686 8.178 4.333 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 4.799 4.604 6.782 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 5.772 4.599 6.730 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 2.758 4.454 1.658 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 2.864 5.348 1.256 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 9.511 2.411 4.864 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 9.086 2.097 6.173 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: 4.4 2.624 7.984 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 3.643 6.529 6.626 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 1.548 5.505 1.972 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 7.593 4.416 4.094 0.00 0.00 0.164 C ATOM 4 C UNL d 1 7.686 3.248 1.830 0.00 0.00 0.127 C ATOM 5 C UNL d 1 8.360 4.242 2.782 0.00 0.00 0.083 C ATOM 6 C UNL d 1 6.366 3.877 1.379 0.00 0.00 0.088 C ATOM 7 C UNL d 1 6.081 4.508 3.856 0.00 0.00 0.014 A ATOM 8 C UNL d 1 5.527 4.346 2.562 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 5.229 4.928 4.903 0.00 0.00 0.090 A ATOM 10 C UNL d 1 4.180 4.686 2.345 0.00 0.00 0.088 A ATOM 11 C UNL d 1 3.888 5.308 4.671 0.00 0.00 0.066 A ATOM 12 C UNL d 1 3.366 5.168 3.388 0.00 0.00 0.066 A ATOM 13 C UNL d 1 3.057 5.974 5.708 0.00 0.00 0.200 C ATOM 14 C UNL d 1 1.975 5.552 3.120 0.00 0.00 0.197 C ATOM 15 C UNL d 1 1.584 6.130 5.548 0.00 0.00 0.062 A ATOM 16 C UNL d 1 1.092 5.961 4.237 0.00 0.00 0.032 A ATOM 17 C UNL d 1 0.666 6.512 6.554 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -0.258 6.192 3.915 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -0.684 6.733 6.196 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -1.148 6.587 4.896 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 7.920 3.429 5.105 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 7.568 2.065 4.768 0.00 0.00 0.263 C ATOM 23 O UNL d 1 6.294 1.965 4.111 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 5.139 2.087 4.949 0.00 0.00 0.151 C ATOM 25 C UNL d 1 5.169 1.058 6.097 0.00 0.00 0.179 C ATOM 26 C UNL d 1 3.901 1.905 4.069 0.00 0.00 0.042 C ATOM 27 C UNL d 1 6.481 1.255 6.882 0.00 0.00 0.253 C ATOM 28 C UNL d 1 7.664 1.070 5.931 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 5.111 -0.293 5.605 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 4.377 -0.745 6.062 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 6.614 0.312 7.999 0.00 0.00 0.085 N ATOM 32 H UNL d 1 7.572 0.346 8.352 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 6.046 0.659 8.778 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 8.638 3.034 0.637 0.00 0.00 0.184 C ATOM 35 O UNL d 1 9.499 3.869 0.329 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 8.490 1.771 -0.201 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 9.185 1.922 -1.438 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 9.020 1.103 -1.946 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 7.420 1.990 2.452 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 7.251 1.302 1.782 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 5.735 4.952 6.178 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 5.973 5.871 6.402 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 3.716 4.572 1.057 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 4.421 4.874 0.439 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 0.776 6.729 7.896 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -0.019 6.092 8.873 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL