MODEL 1 REMARK VINA RESULT: -9.0 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 -5.183 -3.884 -0.738 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -8.115 -1.208 2.630 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -3.514 -5.646 3.800 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -4.000 -4.855 6.174 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -3.832 -6.058 5.238 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -5.266 -4.115 5.736 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -4.369 -4.455 3.350 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -5.256 -3.806 4.244 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -4.411 -4.096 1.983 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -6.198 -2.895 3.734 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -5.387 -3.212 1.471 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -6.269 -2.602 2.359 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -5.594 -3.011 0.013 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -7.290 -1.677 1.854 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -6.431 -1.896 -0.512 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -7.296 -1.291 0.423 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -6.500 -1.458 -1.855 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -8.227 -0.305 0.045 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -7.444 -0.464 -2.200 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -8.306 0.104 -1.272 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -2.103 -5.420 3.547 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -1.339 -6.609 3.226 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -0.238 -6.341 2.343 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -0.568 -6.144 0.963 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -1.355 -7.343 0.399 0.00 0.00 0.179 C ATOM 26 C UNL d 1 0.738 -5.923 0.197 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -2.608 -7.546 1.272 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -2.174 -7.790 2.718 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -0.571 -8.549 0.408 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 0.361 -8.300 0.261 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -3.429 -8.677 0.823 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -2.909 -9.545 0.964 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -4.232 -8.759 1.455 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 -4.142 -5.403 7.607 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -5.194 -5.288 8.250 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -2.942 -6.079 8.256 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -1.738 -5.648 7.624 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -1.176 -5.272 8.332 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 -2.889 -3.961 6.119 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -3.141 -3.076 6.444 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -3.462 -4.624 1.146 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -3.883 -4.843 0.295 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -7.076 -2.346 4.637 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -7.543 -1.592 4.207 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -5.814 -1.783 -2.988 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -5.875 -3.043 -3.621 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -7.5 2.253 7.171 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 -2.092 -5.484 0.302 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -2.482 -6.023 5.465 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -6.132 -2.494 1.408 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -7.444 -2.203 3.574 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -6.805 -1.509 2.366 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -6.307 -2.784 4.416 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -5.343 -3.569 2.165 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -5.359 -3.636 3.580 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -4.446 -4.407 1.463 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -4.433 -4.464 4.238 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -3.489 -5.205 2.130 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -3.501 -5.239 3.522 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -2.391 -5.902 1.411 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -2.520 -6.062 4.240 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -1.556 -6.941 2.076 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -1.610 -6.956 3.485 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -0.664 -7.835 1.440 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -0.789 -7.803 4.252 0.00 0.00 0.017 A ATOM 19 C UNL d 1 0.145 -8.675 2.240 0.00 0.00 0.038 A ATOM 20 C UNL d 1 0.097 -8.660 3.627 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -7.032 -3.076 0.430 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -7.139 -2.346 -0.817 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -7.054 -3.198 -1.970 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -5.744 -3.661 -2.319 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -4.769 -2.484 -2.519 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -5.869 -4.505 -3.589 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -4.763 -1.643 -1.228 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -6.184 -1.153 -0.946 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -5.158 -1.651 -3.626 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -5.146 -2.201 -4.431 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -3.868 -0.483 -1.317 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -4.076 0.160 -0.552 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -2.913 -0.803 -1.126 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 -8.228 -1.132 4.358 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -9.232 -1.415 5.027 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -7.766 0.317 4.282 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -8.895 1.188 4.258 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -9.676 0.631 4.448 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 -8.333 -3.253 3.194 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -9.062 -2.908 2.645 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -4.527 -4.440 0.095 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -5.370 -4.031 -0.178 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -4.450 -4.438 5.612 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -4.137 -3.554 5.915 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -0.379 -8.112 0.135 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -1.296 -8.674 -0.778 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -7.2 2.006 5.603 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 -5.748 -1.805 2.734 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -5.853 -2.817 -2.372 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -2.649 -5.897 2.371 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -2.170 -7.454 0.410 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -1.584 -6.663 1.584 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -2.687 -6.435 -0.609 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -3.663 -5.222 1.438 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -3.612 -5.408 0.035 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -4.563 -4.262 1.956 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -4.388 -4.581 -0.796 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -5.308 -3.405 1.116 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -5.227 -3.583 -0.263 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -6.070 -2.240 1.637 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -5.994 -2.709 -1.158 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -7.056 -1.508 0.794 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -6.953 -1.731 -0.595 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -8.006 -0.562 1.242 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -7.739 -1.021 -1.521 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -8.782 0.132 0.285 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -8.651 -0.081 -1.081 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -3.306 -6.683 3.398 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -2.499 -6.956 4.571 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -3.267 -6.962 5.785 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -3.641 -5.681 6.304 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -2.407 -4.783 6.521 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -4.402 -5.909 7.611 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -1.655 -4.670 5.180 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -1.255 -6.070 4.714 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -1.521 -5.324 7.516 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -2.033 -5.442 8.338 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -0.450 -3.838 5.279 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -0.068 -3.690 4.344 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -0.734 -2.902 5.586 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 -1.033 -8.307 -0.185 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -0.068 -8.677 0.497 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -1.089 -8.677 -1.660 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 0.141 -8.335 -2.297 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 0.853 -8.669 -1.716 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 -3.243 -8.308 0.807 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -2.986 -9.246 0.727 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -4.709 -4.180 3.317 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -5.602 -3.844 3.516 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -4.248 -4.761 -2.150 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -3.399 -4.350 -2.438 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -8.392 -0.127 2.477 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -7.590 0.659 3.331 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -7.0 2.485 7.353 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 -2.375 -5.746 0.096 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -2.159 -5.717 5.298 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -6.338 -2.705 1.334 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -7.402 -2.194 3.593 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -6.922 -1.630 2.251 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -6.161 -2.664 4.356 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -5.440 -3.680 2.106 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -5.292 -3.590 3.513 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -4.607 -4.578 1.400 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -4.276 -4.328 4.144 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -3.561 -5.285 2.034 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -3.412 -5.165 3.413 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -2.534 -6.043 1.272 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -2.336 -5.891 4.097 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -1.602 -6.991 1.944 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -1.495 -6.851 3.343 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -0.766 -7.939 1.309 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -0.570 -7.598 4.096 0.00 0.00 0.017 A ATOM 19 C UNL d 1 0.150 -8.674 2.096 0.00 0.00 0.038 A ATOM 20 C UNL d 1 0.261 -8.507 3.469 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -7.328 -3.404 0.536 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -7.304 -3.097 -0.880 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -5.972 -2.907 -1.385 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -5.350 -1.655 -1.072 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -6.214 -0.468 -1.539 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -3.972 -1.639 -1.737 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -7.605 -0.603 -0.889 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -8.220 -1.941 -1.301 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -6.361 -0.444 -2.970 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -6.566 -1.351 -3.263 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -8.515 0.480 -1.278 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -9.362 0.077 -1.682 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -8.841 0.945 -0.424 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 -8.117 -1.053 4.343 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -8.772 -1.258 5.374 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -8.039 0.358 3.778 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -7.749 1.287 4.821 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -8.595 1.727 5.039 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 -8.301 -3.291 3.435 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -9.082 -3.026 2.915 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -4.844 -4.763 0.062 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -4.126 -5.309 -0.310 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -4.137 -4.150 5.499 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -4.295 -3.201 5.712 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -0.624 -8.354 0.018 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 0.452 -7.993 -0.822 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -6.5 2.644 7.430 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 -3.990 -5.711 0.794 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -3.179 -5.053 5.895 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -7.387 -2.029 1.972 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -8.115 -1.096 4.230 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -7.727 -0.776 2.782 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -6.862 -1.629 4.927 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -6.531 -3.010 2.783 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -6.214 -2.764 4.142 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -5.901 -4.096 2.132 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -5.230 -3.547 4.769 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -4.882 -4.852 2.754 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -4.563 -4.580 4.082 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -4.048 -5.832 2.010 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -3.512 -5.353 4.753 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -3.168 -6.805 2.715 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -2.886 -6.505 4.064 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -2.531 -7.930 2.141 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -1.978 -7.269 4.820 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -1.627 -8.677 2.930 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -1.340 -8.354 4.250 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -8.539 -2.682 1.380 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -8.616 -2.601 -0.064 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -7.359 -2.875 -0.704 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -6.388 -1.823 -0.667 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -6.953 -0.517 -1.260 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -5.154 -2.298 -1.437 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -8.233 -0.154 -0.482 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -9.233 -1.304 -0.602 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -7.271 -0.658 -2.655 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -6.630 -1.282 -3.045 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -8.860 1.078 -0.976 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -9.788 0.857 -1.342 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -9.044 1.686 -0.172 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 -8.597 0.217 4.878 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -9.726 0.324 5.377 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -7.665 1.421 4.875 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -7.744 2.102 6.126 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -8.689 2.309 6.267 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 -9.153 -2.073 4.315 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -8.855 -2.927 3.950 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -6.309 -4.415 0.862 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -6.166 -3.642 0.285 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -4.916 -3.220 6.066 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -5.693 -3.420 6.639 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -2.590 -8.521 0.913 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -1.707 -8.235 -0.151 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -6.5 2.117 7.310 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 -1.351 -4.623 0.917 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -3.042 -6.637 5.410 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -5.707 -2.003 1.715 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -7.554 -2.329 3.441 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -6.663 -1.327 2.699 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -6.644 -3.154 4.353 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -5.081 -3.268 2.314 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -5.462 -3.744 3.593 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -3.985 -3.883 1.667 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -4.693 -4.747 4.208 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -3.190 -4.861 2.307 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -3.562 -5.299 3.575 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -1.903 -5.340 1.739 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -2.757 -6.316 4.261 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -1.211 -6.545 2.276 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -1.631 -6.970 3.554 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -0.133 -7.234 1.672 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -0.989 -8.020 4.235 0.00 0.00 0.017 A ATOM 19 C UNL d 1 0.487 -8.287 2.383 0.00 0.00 0.038 A ATOM 20 C UNL d 1 0.078 -8.676 3.652 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -6.285 -2.256 0.408 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -5.505 -1.771 -0.712 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -6.148 -0.695 -1.414 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -7.224 -1.062 -2.285 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -6.773 -2.110 -3.322 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -7.732 0.211 -2.963 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -6.203 -3.322 -2.560 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -5.036 -2.859 -1.687 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -5.764 -1.588 -4.204 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -6.194 -1.373 -5.053 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -5.733 -4.382 -3.460 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -6.173 -4.264 -4.374 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -4.736 -4.228 -3.640 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 -8.576 -1.518 4.261 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -9.695 -1.969 4.543 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -8.206 -0.110 4.708 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -9.023 0.283 5.810 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -8.937 -0.423 6.481 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 -8.250 -3.204 2.553 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -8.339 -2.801 1.669 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -3.704 -3.514 0.376 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -4.494 -3.089 -0.005 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -5.069 -5.123 5.475 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -6.053 -5.150 5.517 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 0.498 -7.123 0.468 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 0.175 -7.888 -0.673 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -6.3 1.725 2.053 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 -6.891 -3.728 -1.366 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -7.920 -0.062 2.184 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -5.081 -5.857 2.956 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -4.758 -4.876 5.287 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -5.227 -6.080 4.462 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -5.735 -3.731 5.010 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -5.525 -4.446 2.549 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -5.918 -3.489 3.516 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -5.711 -4.136 1.182 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -6.553 -2.308 3.093 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -6.388 -2.967 0.765 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -6.792 -2.049 1.730 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -6.801 -2.744 -0.645 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -7.493 -0.825 1.324 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -7.270 -1.413 -1.123 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -7.651 -0.504 -0.114 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -7.449 -1.019 -2.469 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -8.223 0.745 -0.417 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -8.022 0.245 -2.738 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -8.416 1.118 -1.733 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -3.766 -6.178 2.434 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -2.710 -5.267 2.828 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -2.663 -4.085 2.014 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -2.086 -4.237 0.711 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -0.662 -4.820 0.795 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -2.089 -2.865 0.035 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -0.736 -6.157 1.557 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -1.322 -5.907 2.947 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 0.239 -3.933 1.481 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -0.299 -3.282 1.970 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 0.578 -6.796 1.701 0.00 0.00 0.085 N ATOM 32 H UNL d 1 0.936 -7.038 0.775 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 1.237 -6.093 2.050 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 -4.793 -5.291 6.770 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -5.389 -4.620 7.624 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -4.047 -6.548 7.197 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -4.976 -7.580 7.523 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -5.789 -7.388 7.015 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 -3.436 -4.460 4.944 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -2.942 -5.188 4.523 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -5.206 -5.002 0.247 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -4.573 -4.520 -0.316 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -6.973 -1.448 4.078 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -7.401 -1.972 4.795 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -7.170 -1.608 -3.667 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -5.937 -2.214 -3.989 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -6.0 3.196 4.923 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 -4.795 -2.004 -0.992 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -7.039 -6.045 1.402 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -0.728 -4.775 0.513 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -0.574 -6.813 2.036 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -0.096 -6.149 0.740 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -2.058 -7.139 1.857 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -2.224 -4.778 0.851 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -2.855 -5.925 1.393 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -3.035 -3.687 0.463 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -4.258 -5.974 1.449 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -4.446 -3.758 0.482 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -5.051 -4.903 0.993 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -5.306 -2.719 -0.142 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -6.514 -5.002 1.029 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -6.773 -2.663 0.109 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -7.344 -3.835 0.646 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -7.642 -1.596 -0.218 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -8.733 -3.969 0.827 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -9.031 -1.763 -0.021 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -9.581 -2.933 0.485 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -0.031 -3.686 1.173 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -0.829 -2.928 2.115 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -0.481 -1.535 2.146 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 0.722 -1.199 2.849 0.00 0.00 0.151 C ATOM 25 C UNL d 1 0.685 -1.717 4.300 0.00 0.00 0.179 C ATOM 26 C UNL d 1 0.881 0.321 2.802 0.00 0.00 0.042 C ATOM 27 C UNL d 1 0.441 -3.238 4.259 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -0.876 -3.513 3.532 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -0.361 -1.090 5.064 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -0.214 -0.126 5.034 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 0.379 -3.834 5.600 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -0.297 -4.599 5.595 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 1.277 -4.291 5.787 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 0.259 -8.095 2.232 0.00 0.00 0.184 C ATOM 35 O UNL d 1 0.799 -8.675 1.281 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 0.393 -8.675 3.633 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -0.856 -8.591 4.318 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -1.132 -9.512 4.499 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 -0.412 -5.967 3.176 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -0.999 -6.250 3.902 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -2.415 -2.529 0.067 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -1.980 -2.686 -0.792 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -4.816 -7.137 1.922 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -4.901 -7.072 2.902 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -7.444 -0.339 -0.711 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -7.708 0.045 -2.044 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL