MODEL 1 REMARK VINA RESULT: 2.3 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_21 REMARK 2 A between atoms: O_2 and C_22 REMARK 3 A between atoms: O_3 and C_27 REMARK 4 A between atoms: O_4 and C_28 REMARK 5 A between atoms: O_5 and C_29 REMARK 6 A between atoms: O_6 and C_30 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_20 REMARK 10 A between atoms: C_25 and C_37 REMARK 11 A between atoms: C_26 and C_38 ROOT ATOM 1 C UNL d 1 4.737 4.385 3.966 0.00 0.00 0.017 A ATOM 2 C UNL d 1 7.281 3.349 2.941 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 6.743 2.831 4.152 0.00 0.00 0.025 A ATOM 4 C UNL d 1 8.541 2.867 2.416 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 5.260 4.824 2.735 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 5.537 3.437 4.661 0.00 0.00 0.089 A ATOM 7 C UNL d 1 6.513 4.343 2.290 0.00 0.00 0.020 A ATOM 8 C UNL d 1 7.442 1.762 4.791 0.00 0.00 0.051 A ATOM 9 C UNL d 1 9.207 1.855 3.127 0.00 0.00 0.107 A ATOM 10 C UNL d 1 8.661 1.300 4.281 0.00 0.00 0.113 A ATOM 11 C UNL d 1 4.637 5.857 1.823 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 3.426 4.883 4.515 0.00 0.00 0.017 A ATOM 13 C UNL d 1 2.289 5.082 3.711 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 1.081 5.528 4.291 0.00 0.00 0.020 A ATOM 15 C UNL d 1 2.192 4.805 2.230 0.00 0.00 0.049 C ATOM 16 C UNL d 1 0.916 5.892 5.644 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 2.068 5.768 6.472 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -0.343 6.367 6.176 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 3.252 5.183 5.892 0.00 0.00 0.089 A ATOM 20 C UNL d 1 1.961 6.211 7.828 0.00 0.00 0.051 A ATOM 21 C UNL d 1 0.747 6.662 8.337 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -0.389 6.720 7.534 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 4.254 4.847 6.784 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 5.025 4.497 6.308 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 3.160 6.326 8.700 0.00 0.00 0.273 C ATOM 26 O UNL d 1 3.391 5.590 9.652 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 0.628 7.119 9.625 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -0.200 7.638 9.641 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -1.499 7.187 8.194 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -1.550 8.150 8.139 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -1.581 6.517 5.280 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -1.259 6.987 3.855 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -2.482 5.279 5.328 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 5.187 3.082 5.952 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 4.355 3.515 6.208 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 6.851 1.014 5.925 0.00 0.00 0.273 C ATOM 37 O UNL d 1 5.764 0.449 5.891 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 9.119 3.413 1.102 0.00 0.00 0.014 C ATOM 39 C UNL d 1 8.762 2.569 -0.127 0.00 0.00 0.015 C ATOM 40 C UNL d 1 8.833 4.907 0.923 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 9.333 0.250 4.852 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 9.910 0.655 5.529 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 10.401 1.280 2.761 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 10.293 0.738 1.968 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: 2.3 0.025 8.705 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_21 REMARK 2 A between atoms: O_2 and C_22 REMARK 3 A between atoms: O_3 and C_27 REMARK 4 A between atoms: O_4 and C_28 REMARK 5 A between atoms: O_5 and C_29 REMARK 6 A between atoms: O_6 and C_30 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_20 REMARK 10 A between atoms: C_25 and C_37 REMARK 11 A between atoms: C_26 and C_38 ROOT ATOM 1 C UNL d 1 3.435 4.878 4.508 0.00 0.00 0.017 A ATOM 2 C UNL d 1 0.924 5.883 5.640 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 2.075 5.764 6.468 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -0.333 6.364 6.172 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 2.300 5.076 3.701 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 3.259 5.179 5.887 0.00 0.00 0.089 A ATOM 7 C UNL d 1 1.089 5.515 4.284 0.00 0.00 0.020 A ATOM 8 C UNL d 1 1.976 6.211 7.821 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -0.377 6.731 7.527 0.00 0.00 0.107 A ATOM 10 C UNL d 1 0.758 6.674 8.332 0.00 0.00 0.113 A ATOM 11 C UNL d 1 2.202 4.790 2.219 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 4.746 4.379 3.958 0.00 0.00 0.017 A ATOM 13 C UNL d 1 5.280 4.827 2.736 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 6.526 4.338 2.287 0.00 0.00 0.020 A ATOM 15 C UNL d 1 4.668 5.868 1.831 0.00 0.00 0.049 C ATOM 16 C UNL d 1 7.285 3.336 2.928 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 6.737 2.810 4.134 0.00 0.00 0.025 A ATOM 18 C UNL d 1 8.545 2.857 2.405 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 5.534 3.418 4.646 0.00 0.00 0.089 A ATOM 20 C UNL d 1 7.434 1.732 4.764 0.00 0.00 0.051 A ATOM 21 C UNL d 1 8.649 1.277 4.261 0.00 0.00 0.113 A ATOM 22 C UNL d 1 9.206 1.842 3.115 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 5.180 3.057 5.933 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 5.851 2.467 6.314 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 6.831 0.977 5.894 0.00 0.00 0.273 C ATOM 26 O UNL d 1 5.740 0.421 5.845 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 9.321 0.225 4.831 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 9.426 0.464 5.773 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 10.406 1.277 2.758 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 10.278 0.604 2.076 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 9.127 3.411 1.097 0.00 0.00 0.014 C ATOM 32 C UNL d 1 8.791 2.565 -0.137 0.00 0.00 0.015 C ATOM 33 C UNL d 1 8.826 4.903 0.917 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 4.266 4.852 6.779 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 4.785 5.640 7.007 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 3.170 6.334 8.690 0.00 0.00 0.273 C ATOM 37 O UNL d 1 3.398 5.619 9.658 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -1.575 6.508 5.280 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -1.261 6.997 3.861 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -2.457 5.256 5.315 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 0.643 7.146 9.614 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 1.552 7.132 9.973 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -1.484 7.217 8.183 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -2.184 6.552 8.216 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: 4.9 1.630 2.940 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_21 REMARK 2 A between atoms: O_2 and C_22 REMARK 3 A between atoms: O_3 and C_27 REMARK 4 A between atoms: O_4 and C_28 REMARK 5 A between atoms: O_5 and C_29 REMARK 6 A between atoms: O_6 and C_30 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_20 REMARK 10 A between atoms: C_25 and C_37 REMARK 11 A between atoms: C_26 and C_38 ROOT ATOM 1 C UNL d 1 5.046 4.468 4.054 0.00 0.00 0.017 A ATOM 2 C UNL d 1 7.486 3.315 2.909 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 7.031 2.881 4.185 0.00 0.00 0.025 A ATOM 4 C UNL d 1 8.695 2.774 2.323 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 5.484 4.822 2.765 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 5.878 3.544 4.745 0.00 0.00 0.089 A ATOM 7 C UNL d 1 6.690 4.287 2.259 0.00 0.00 0.020 A ATOM 8 C UNL d 1 7.755 1.836 4.835 0.00 0.00 0.051 A ATOM 9 C UNL d 1 9.392 1.791 3.043 0.00 0.00 0.107 A ATOM 10 C UNL d 1 8.923 1.316 4.265 0.00 0.00 0.113 A ATOM 11 C UNL d 1 4.814 5.814 1.840 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 3.789 5.027 4.667 0.00 0.00 0.017 A ATOM 13 C UNL d 1 3.800 5.892 5.776 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 2.587 6.401 6.289 0.00 0.00 0.020 A ATOM 15 C UNL d 1 5.029 6.411 6.481 0.00 0.00 0.049 C ATOM 16 C UNL d 1 1.299 6.045 5.834 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 1.250 5.116 4.756 0.00 0.00 0.025 A ATOM 18 C UNL d 1 0.089 6.582 6.417 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 2.500 4.714 4.158 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -0.038 4.665 4.327 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -1.199 5.187 4.887 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -1.139 6.143 5.899 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 2.399 4.020 2.966 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 3.243 4.053 2.485 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -0.182 3.539 3.366 0.00 0.00 0.273 C ATOM 26 O UNL d 1 0.295 2.424 3.537 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -2.444 4.749 4.512 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -3.051 5.490 4.712 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -2.375 6.551 6.336 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -2.428 6.509 7.301 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 0.142 7.571 7.591 0.00 0.00 0.014 C ATOM 32 C UNL d 1 0.586 6.937 8.915 0.00 0.00 0.015 C ATOM 33 C UNL d 1 0.909 8.848 7.236 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 5.618 3.273 6.077 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 5.085 3.985 6.469 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 7.236 1.168 6.052 0.00 0.00 0.273 C ATOM 37 O UNL d 1 6.141 0.625 6.130 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 9.183 3.229 0.941 0.00 0.00 0.014 C ATOM 39 C UNL d 1 8.654 2.371 -0.214 0.00 0.00 0.015 C ATOM 40 C UNL d 1 8.986 4.733 0.725 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 9.616 0.286 4.847 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 8.935 -0.275 5.267 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 10.545 1.168 2.625 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 11.257 1.809 2.500 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: 4.9 1.628 8.852 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_21 REMARK 2 A between atoms: O_2 and C_22 REMARK 3 A between atoms: O_3 and C_27 REMARK 4 A between atoms: O_4 and C_28 REMARK 5 A between atoms: O_5 and C_29 REMARK 6 A between atoms: O_6 and C_30 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_20 REMARK 10 A between atoms: C_25 and C_37 REMARK 11 A between atoms: C_26 and C_38 ROOT ATOM 1 C UNL d 1 3.781 5.035 4.668 0.00 0.00 0.017 A ATOM 2 C UNL d 1 1.293 6.058 5.834 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 1.240 5.135 4.752 0.00 0.00 0.025 A ATOM 4 C UNL d 1 0.082 6.590 6.422 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 3.797 5.891 5.785 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 2.490 4.733 4.154 0.00 0.00 0.089 A ATOM 7 C UNL d 1 2.584 6.407 6.295 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -0.044 4.686 4.316 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -1.149 6.151 5.906 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -1.213 5.205 4.887 0.00 0.00 0.113 A ATOM 11 C UNL d 1 5.031 6.404 6.494 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 5.038 4.477 4.055 0.00 0.00 0.017 A ATOM 13 C UNL d 1 5.485 4.837 2.770 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 6.686 4.296 2.261 0.00 0.00 0.020 A ATOM 15 C UNL d 1 4.822 5.832 1.849 0.00 0.00 0.049 C ATOM 16 C UNL d 1 7.475 3.320 2.906 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 7.013 2.882 4.179 0.00 0.00 0.025 A ATOM 18 C UNL d 1 8.685 2.784 2.321 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 5.861 3.544 4.741 0.00 0.00 0.089 A ATOM 20 C UNL d 1 7.739 1.831 4.822 0.00 0.00 0.051 A ATOM 21 C UNL d 1 8.905 1.321 4.260 0.00 0.00 0.113 A ATOM 22 C UNL d 1 9.381 1.802 3.042 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 5.601 3.271 6.071 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 5.035 2.485 6.149 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 7.212 1.160 6.040 0.00 0.00 0.273 C ATOM 26 O UNL d 1 6.113 0.621 6.108 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 9.602 0.293 4.843 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 10.506 0.638 4.982 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 10.542 1.192 2.633 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 11.105 1.815 2.153 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 9.174 3.245 0.940 0.00 0.00 0.014 C ATOM 32 C UNL d 1 8.652 2.386 -0.219 0.00 0.00 0.015 C ATOM 33 C UNL d 1 8.972 4.748 0.728 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 2.389 4.041 2.960 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 1.932 3.195 3.096 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -0.194 3.569 3.355 0.00 0.00 0.273 C ATOM 37 O UNL d 1 0.276 2.450 3.515 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 0.133 7.575 7.599 0.00 0.00 0.014 C ATOM 39 C UNL d 1 0.528 6.925 8.930 0.00 0.00 0.015 C ATOM 40 C UNL d 1 0.945 8.830 7.265 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -2.457 4.764 4.516 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -2.291 4.027 3.896 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -2.386 6.547 6.358 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -2.455 7.511 6.371 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL