MODEL 1 REMARK VINA RESULT: -5.1 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 -1.850 -6.374 8.413 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -1.970 -1.506 6.571 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 2.156 -6.331 5.183 0.00 0.00 0.164 C ATOM 4 C UNL d 1 2.906 -4.586 3.483 0.00 0.00 0.127 C ATOM 5 C UNL d 1 3.337 -5.571 4.575 0.00 0.00 0.083 C ATOM 6 C UNL d 1 2.095 -3.481 4.164 0.00 0.00 0.088 C ATOM 7 C UNL d 1 0.957 -5.408 5.430 0.00 0.00 0.014 A ATOM 8 C UNL d 1 0.978 -4.049 5.031 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -0.127 -5.860 6.218 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -0.026 -3.182 5.498 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -1.108 -4.976 6.719 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -1.059 -3.637 6.339 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -2.110 -5.389 7.736 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -2.068 -2.698 6.842 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -3.292 -4.542 8.060 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -3.212 -3.198 7.641 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -4.425 -4.933 8.811 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -4.200 -2.255 7.977 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -5.401 -3.960 9.129 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -5.294 -2.635 8.730 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 1.776 -7.521 4.444 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 1.988 -8.772 5.144 0.00 0.00 0.263 C ATOM 23 O UNL d 1 2.334 -8.584 6.525 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 3.680 -8.174 6.790 0.00 0.00 0.151 C ATOM 25 C UNL d 1 4.696 -9.154 6.169 0.00 0.00 0.179 C ATOM 26 C UNL d 1 3.851 -8.080 8.307 0.00 0.00 0.042 C ATOM 27 C UNL d 1 4.405 -9.252 4.659 0.00 0.00 0.253 C ATOM 28 C UNL d 1 2.967 -9.732 4.459 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 4.602 -10.464 6.755 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 5.066 -10.440 7.613 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 5.316 -10.172 3.969 0.00 0.00 0.085 N ATOM 32 H UNL d 1 6.006 -10.523 4.636 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 4.783 -11.004 3.697 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 4.188 -4.020 2.841 0.00 0.00 0.184 C ATOM 35 O UNL d 1 5.316 -4.368 3.217 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 4.058 -2.983 1.734 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 4.902 -1.866 2.009 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 4.408 -1.297 2.634 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 2.107 -5.203 2.474 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 1.543 -4.543 2.028 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -0.215 -7.202 6.488 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -0.316 -7.321 7.450 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 0.083 -1.862 5.134 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -0.228 -1.301 5.883 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -4.841 -6.120 9.339 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -6.088 -6.318 9.970 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -4.2 2.680 8.001 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 0.360 -9.111 5.600 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 3.592 -5.257 4.257 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -2.453 -4.924 6.622 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -1.816 -2.456 6.647 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -2.862 -3.501 6.241 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -0.574 -2.702 5.787 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -0.971 -5.186 6.324 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -0.123 -4.157 5.843 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -0.469 -6.507 6.361 0.00 0.00 0.090 A ATOM 10 C UNL d 1 1.148 -4.493 5.346 0.00 0.00 0.088 A ATOM 11 C UNL d 1 0.792 -6.844 5.821 0.00 0.00 0.066 A ATOM 12 C UNL d 1 1.603 -5.825 5.328 0.00 0.00 0.066 A ATOM 13 C UNL d 1 1.230 -8.253 5.636 0.00 0.00 0.200 C ATOM 14 C UNL d 1 2.919 -6.148 4.764 0.00 0.00 0.197 C ATOM 15 C UNL d 1 2.644 -8.597 5.318 0.00 0.00 0.062 A ATOM 16 C UNL d 1 3.438 -7.533 4.842 0.00 0.00 0.032 A ATOM 17 C UNL d 1 3.226 -9.885 5.366 0.00 0.00 0.083 A ATOM 18 C UNL d 1 4.756 -7.734 4.392 0.00 0.00 0.017 A ATOM 19 C UNL d 1 4.554 -10.051 4.910 0.00 0.00 0.038 A ATOM 20 C UNL d 1 5.314 -8.998 4.419 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -2.801 -5.296 7.981 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -4.067 -5.986 8.122 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -5.105 -5.141 8.645 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -5.058 -4.878 10.052 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -5.048 -6.187 10.867 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -6.266 -4.009 10.406 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -3.852 -7.035 10.394 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -3.995 -7.308 8.896 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -6.262 -6.937 10.687 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -6.610 -7.157 11.571 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -3.755 -8.316 11.105 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -4.045 -9.069 10.479 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -2.765 -8.506 11.286 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 -2.420 -1.066 6.367 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -3.526 -0.732 6.814 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -1.644 -0.092 5.491 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -2.520 0.517 4.544 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -3.088 1.130 5.051 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 -1.460 -2.547 8.026 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -2.255 -2.637 8.584 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -1.240 -7.475 6.952 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -0.845 -7.708 7.812 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 1.900 -3.464 4.831 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 2.310 -2.969 5.578 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 2.781 -11.104 5.787 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 3.067 -11.663 7.051 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -4.1 2.635 8.234 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 0.503 -9.037 5.456 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 3.214 -4.779 4.182 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -2.638 -5.252 6.970 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -2.257 -2.737 7.131 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -3.218 -3.859 6.723 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -1.064 -2.791 6.174 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -1.164 -5.333 6.553 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -0.464 -4.190 6.093 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -0.528 -6.593 6.460 0.00 0.00 0.090 A ATOM 10 C UNL d 1 0.793 -4.354 5.487 0.00 0.00 0.088 A ATOM 11 C UNL d 1 0.717 -6.757 5.812 0.00 0.00 0.066 A ATOM 12 C UNL d 1 1.379 -5.626 5.341 0.00 0.00 0.066 A ATOM 13 C UNL d 1 1.281 -8.095 5.496 0.00 0.00 0.200 C ATOM 14 C UNL d 1 2.675 -5.768 4.667 0.00 0.00 0.197 C ATOM 15 C UNL d 1 2.695 -8.264 5.058 0.00 0.00 0.062 A ATOM 16 C UNL d 1 3.338 -7.092 4.607 0.00 0.00 0.032 A ATOM 17 C UNL d 1 3.407 -9.483 4.971 0.00 0.00 0.083 A ATOM 18 C UNL d 1 4.632 -7.120 4.056 0.00 0.00 0.017 A ATOM 19 C UNL d 1 4.707 -9.475 4.415 0.00 0.00 0.038 A ATOM 20 C UNL d 1 5.316 -8.316 3.953 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -2.843 -5.747 8.318 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -4.053 -6.522 8.510 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -5.176 -5.713 8.894 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -5.204 -5.277 10.258 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -5.117 -6.471 11.230 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -6.492 -4.479 10.468 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -3.837 -7.264 10.900 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -3.901 -7.728 9.444 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -6.257 -7.340 11.111 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -7.057 -6.781 11.098 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -3.663 -8.435 11.767 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -3.049 -8.187 12.545 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -4.563 -8.639 12.211 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 -3.019 -1.405 6.996 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -2.801 -0.617 6.065 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -4.048 -1.038 8.057 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -4.404 -2.194 8.813 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -5.287 -2.012 9.193 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 -1.790 -2.879 8.473 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -2.471 -3.295 9.034 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -1.149 -7.675 7.029 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -0.492 -8.176 7.545 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 1.395 -3.220 4.999 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 1.616 -3.362 4.049 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 3.123 -10.767 5.332 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 3.456 -11.337 6.579 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -3.7 2.467 7.541 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 0.432 -8.560 5.793 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 3.958 -5.244 3.875 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -1.914 -4.017 6.374 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -1.042 -1.641 6.069 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -2.201 -2.616 5.831 0.00 0.00 0.083 C ATOM 6 C UNL d 1 0.131 -2.114 5.208 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -0.480 -4.461 6.063 0.00 0.00 0.014 A ATOM 8 C UNL d 1 0.441 -3.590 5.431 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 -0.107 -5.812 6.249 0.00 0.00 0.090 A ATOM 10 C UNL d 1 1.650 -4.110 4.938 0.00 0.00 0.088 A ATOM 11 C UNL d 1 1.091 -6.339 5.715 0.00 0.00 0.066 A ATOM 12 C UNL d 1 1.973 -5.474 5.072 0.00 0.00 0.066 A ATOM 13 C UNL d 1 1.382 -7.796 5.694 0.00 0.00 0.200 C ATOM 14 C UNL d 1 3.225 -5.994 4.511 0.00 0.00 0.197 C ATOM 15 C UNL d 1 2.741 -8.318 5.376 0.00 0.00 0.062 A ATOM 16 C UNL d 1 3.611 -7.406 4.744 0.00 0.00 0.032 A ATOM 17 C UNL d 1 3.197 -9.643 5.565 0.00 0.00 0.083 A ATOM 18 C UNL d 1 4.883 -7.791 4.281 0.00 0.00 0.017 A ATOM 19 C UNL d 1 4.481 -9.996 5.090 0.00 0.00 0.038 A ATOM 20 C UNL d 1 5.316 -9.093 4.448 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -2.236 -4.184 7.779 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -3.619 -4.514 8.057 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -3.818 -4.999 9.394 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 -3.415 -6.352 9.642 0.00 0.00 0.151 C ATOM 25 C UNL d 1 -4.105 -7.328 8.669 0.00 0.00 0.179 C ATOM 26 C UNL d 1 -3.753 -6.681 11.097 0.00 0.00 0.042 C ATOM 27 C UNL d 1 -3.780 -6.880 7.231 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -4.275 -5.447 7.032 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 -5.532 -7.344 8.849 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 -5.714 -7.179 9.794 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 -4.400 -7.743 6.219 0.00 0.00 0.085 N ATOM 32 H UNL d 1 -3.920 -8.644 6.207 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 -5.350 -7.968 6.531 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 -1.521 -0.242 5.638 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -1.665 0.681 6.452 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -1.855 -0.001 4.172 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -2.998 0.845 4.064 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -3.400 0.654 3.192 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 -0.635 -1.599 7.437 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -1.389 -1.783 8.028 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 -0.940 -6.619 6.981 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -1.549 -6.055 7.494 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 2.474 -3.233 4.275 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 1.921 -2.526 3.867 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 2.656 -10.751 6.149 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 3.190 -11.391 7.288 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -3.4 1.851 4.976 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 -1.696 -2.997 6.194 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 -2.956 -7.978 7.035 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 2.635 -5.451 4.890 0.00 0.00 0.164 C ATOM 4 C UNL d 1 3.314 -7.892 5.171 0.00 0.00 0.127 C ATOM 5 C UNL d 1 3.304 -6.668 4.248 0.00 0.00 0.083 C ATOM 6 C UNL d 1 1.862 -8.344 5.339 0.00 0.00 0.088 C ATOM 7 C UNL d 1 1.355 -5.841 5.640 0.00 0.00 0.014 A ATOM 8 C UNL d 1 0.955 -7.194 5.763 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 0.462 -4.834 6.075 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -0.338 -7.488 6.230 0.00 0.00 0.088 A ATOM 11 C UNL d 1 -0.851 -5.133 6.503 0.00 0.00 0.066 A ATOM 12 C UNL d 1 -1.238 -6.467 6.593 0.00 0.00 0.066 A ATOM 13 C UNL d 1 -1.875 -4.080 6.733 0.00 0.00 0.200 C ATOM 14 C UNL d 1 -2.595 -6.806 7.038 0.00 0.00 0.197 C ATOM 15 C UNL d 1 -3.158 -4.374 7.430 0.00 0.00 0.062 A ATOM 16 C UNL d 1 -3.504 -5.739 7.518 0.00 0.00 0.032 A ATOM 17 C UNL d 1 -4.084 -3.425 7.922 0.00 0.00 0.083 A ATOM 18 C UNL d 1 -4.740 -6.159 8.044 0.00 0.00 0.017 A ATOM 19 C UNL d 1 -5.314 -3.882 8.447 0.00 0.00 0.038 A ATOM 20 C UNL d 1 -5.651 -5.227 8.503 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 3.522 -4.656 5.718 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 4.433 -3.796 4.990 0.00 0.00 0.263 C ATOM 23 O UNL d 1 3.785 -2.638 4.440 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 3.000 -2.852 3.261 0.00 0.00 0.151 C ATOM 25 C UNL d 1 3.834 -3.512 2.145 0.00 0.00 0.179 C ATOM 26 C UNL d 1 2.443 -1.499 2.817 0.00 0.00 0.042 C ATOM 27 C UNL d 1 4.422 -4.824 2.699 0.00 0.00 0.253 C ATOM 28 C UNL d 1 5.277 -4.509 3.926 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 4.907 -2.660 1.706 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 5.664 -2.801 2.306 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 5.247 -5.531 1.712 0.00 0.00 0.085 N ATOM 32 H UNL d 1 4.791 -5.484 0.799 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 6.116 -5.004 1.587 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 4.160 -8.981 4.482 0.00 0.00 0.184 C ATOM 35 O UNL d 1 4.772 -8.764 3.427 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 4.216 -10.369 5.105 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 5.145 -10.381 6.188 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 5.449 -11.306 6.277 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 3.870 -7.605 6.454 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 4.840 -7.712 6.443 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 0.903 -3.536 6.082 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 1.706 -3.483 6.632 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -0.695 -8.814 6.264 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -0.052 -9.300 6.832 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 -4.071 -2.065 8.028 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 -2.952 -1.254 7.741 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -3.0 2.535 8.808 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 3.181 -4.501 4.693 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 1.420 -9.225 5.992 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 -1.477 -3.440 6.606 0.00 0.00 0.164 C ATOM 4 C UNL d 1 -3.389 -4.984 7.285 0.00 0.00 0.127 C ATOM 5 C UNL d 1 -2.565 -3.741 7.639 0.00 0.00 0.083 C ATOM 6 C UNL d 1 -2.458 -6.193 7.399 0.00 0.00 0.088 C ATOM 7 C UNL d 1 -0.759 -4.718 6.153 0.00 0.00 0.014 A ATOM 8 C UNL d 1 -1.171 -5.995 6.606 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 0.438 -4.624 5.407 0.00 0.00 0.090 A ATOM 10 C UNL d 1 -0.341 -7.106 6.374 0.00 0.00 0.088 A ATOM 11 C UNL d 1 1.289 -5.735 5.214 0.00 0.00 0.066 A ATOM 12 C UNL d 1 0.883 -6.979 5.689 0.00 0.00 0.066 A ATOM 13 C UNL d 1 2.656 -5.604 4.644 0.00 0.00 0.200 C ATOM 14 C UNL d 1 1.746 -8.151 5.499 0.00 0.00 0.197 C ATOM 15 C UNL d 1 3.437 -6.793 4.202 0.00 0.00 0.062 A ATOM 16 C UNL d 1 2.981 -8.036 4.688 0.00 0.00 0.032 A ATOM 17 C UNL d 1 4.621 -6.781 3.428 0.00 0.00 0.083 A ATOM 18 C UNL d 1 3.685 -9.231 4.449 0.00 0.00 0.017 A ATOM 19 C UNL d 1 5.302 -7.999 3.205 0.00 0.00 0.038 A ATOM 20 C UNL d 1 4.854 -9.211 3.712 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 -1.935 -2.652 5.477 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 -1.595 -1.245 5.534 0.00 0.00 0.263 C ATOM 23 O UNL d 1 -0.777 -0.825 4.431 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 0.606 -1.192 4.494 0.00 0.00 0.151 C ATOM 25 C UNL d 1 1.260 -0.687 5.796 0.00 0.00 0.179 C ATOM 26 C UNL d 1 1.300 -0.613 3.260 0.00 0.00 0.042 C ATOM 27 C UNL d 1 0.455 -1.249 6.984 0.00 0.00 0.253 C ATOM 28 C UNL d 1 -0.996 -0.782 6.868 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 1.270 0.749 5.867 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 2.091 1.019 6.319 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 0.993 -0.819 8.280 0.00 0.00 0.085 N ATOM 32 H UNL d 1 1.507 -1.593 8.703 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 1.708 -0.105 8.107 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 -4.546 -5.074 8.299 0.00 0.00 0.184 C ATOM 35 O UNL d 1 -5.173 -4.071 8.667 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 -4.904 -6.433 8.884 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 -6.301 -6.492 9.164 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 -6.410 -6.173 10.083 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 -3.925 -4.925 5.962 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 -3.218 -4.763 5.310 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 0.763 -3.411 4.855 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 -0.010 -3.074 4.365 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 -0.758 -8.307 6.895 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 -0.314 -8.446 7.764 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 5.316 -5.798 2.787 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 4.803 -5.024 1.724 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL