MODEL 1 REMARK VINA RESULT: -5.2 0.000 0.000 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 31.227 7.909 31.517 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 31.283 7.816 30.065 0.00 0.00 0.065 C ATOM 3 C UNL d 1 31.969 6.490 29.664 0.00 0.00 0.079 C ATOM 4 C UNL d 1 32.473 6.044 30.982 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 32.007 6.883 31.982 0.00 0.00 0.110 A ATOM 6 C UNL d 1 32.070 9.028 29.556 0.00 0.00 0.046 C ATOM 7 C UNL d 1 29.843 7.872 29.547 0.00 0.00 0.046 C ATOM 8 C UNL d 1 33.257 4.942 31.281 0.00 0.00 0.010 A ATOM 9 C UNL d 1 32.315 6.656 33.313 0.00 0.00 0.114 A ATOM 10 C UNL d 1 33.564 4.692 32.620 0.00 0.00 0.003 A ATOM 11 C UNL d 1 33.086 5.537 33.636 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 31.766 7.531 34.272 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 32.085 8.883 34.290 0.00 0.00 0.365 C ATOM 14 O UNL d 1 33.077 9.402 33.793 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 31.164 9.657 34.944 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 29.923 9.225 35.535 0.00 0.00 0.151 C ATOM 17 H UNL d 1 31.406 10.638 34.968 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -5.1 3.133 4.981 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 34.512 6.771 32.337 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 35.592 7.728 32.534 0.00 0.00 0.065 C ATOM 3 C UNL d 1 35.122 9.128 32.076 0.00 0.00 0.079 C ATOM 4 C UNL d 1 33.847 8.777 31.413 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 33.559 7.435 31.610 0.00 0.00 0.110 A ATOM 6 C UNL d 1 36.791 7.245 31.711 0.00 0.00 0.046 C ATOM 7 C UNL d 1 35.943 7.723 34.023 0.00 0.00 0.046 C ATOM 8 C UNL d 1 32.977 9.601 30.719 0.00 0.00 0.010 A ATOM 9 C UNL d 1 32.398 6.868 31.112 0.00 0.00 0.114 A ATOM 10 C UNL d 1 31.794 9.046 30.224 0.00 0.00 0.003 A ATOM 11 C UNL d 1 31.497 7.689 30.429 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 32.159 5.508 31.393 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 33.153 4.549 31.246 0.00 0.00 0.365 C ATOM 14 O UNL d 1 33.755 4.280 30.213 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 33.440 3.871 32.400 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 32.875 4.093 33.706 0.00 0.00 0.151 C ATOM 17 H UNL d 1 34.154 3.164 32.286 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -5.1 2.905 4.535 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 32.798 7.962 32.272 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 32.855 7.625 33.688 0.00 0.00 0.065 C ATOM 3 C UNL d 1 34.332 7.567 34.140 0.00 0.00 0.079 C ATOM 4 C UNL d 1 35.014 7.646 32.830 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 34.091 7.881 31.823 0.00 0.00 0.110 A ATOM 6 C UNL d 1 32.162 6.269 33.866 0.00 0.00 0.046 C ATOM 7 C UNL d 1 32.087 8.709 34.448 0.00 0.00 0.046 C ATOM 8 C UNL d 1 36.368 7.561 32.552 0.00 0.00 0.010 A ATOM 9 C UNL d 1 34.486 8.029 30.504 0.00 0.00 0.114 A ATOM 10 C UNL d 1 36.784 7.723 31.229 0.00 0.00 0.003 A ATOM 11 C UNL d 1 35.850 7.968 30.208 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 33.489 8.309 29.547 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 32.654 9.413 29.668 0.00 0.00 0.365 C ATOM 14 O UNL d 1 33.004 10.587 29.706 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 31.327 9.093 29.753 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 30.738 7.780 29.671 0.00 0.00 0.151 C ATOM 17 H UNL d 1 30.723 9.897 29.856 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -5.1 2.851 4.481 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 34.710 6.916 31.838 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 35.630 7.936 31.352 0.00 0.00 0.065 C ATOM 3 C UNL d 1 34.824 9.082 30.700 0.00 0.00 0.079 C ATOM 4 C UNL d 1 33.477 8.471 30.662 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 33.483 7.257 31.332 0.00 0.00 0.110 A ATOM 6 C UNL d 1 36.567 7.266 30.341 0.00 0.00 0.046 C ATOM 7 C UNL d 1 36.432 8.439 32.555 0.00 0.00 0.046 C ATOM 8 C UNL d 1 32.312 8.976 30.110 0.00 0.00 0.010 A ATOM 9 C UNL d 1 32.330 6.502 31.465 0.00 0.00 0.114 A ATOM 10 C UNL d 1 31.137 8.234 30.249 0.00 0.00 0.003 A ATOM 11 C UNL d 1 31.140 7.007 30.933 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 32.412 5.301 32.197 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 32.477 5.298 33.585 0.00 0.00 0.365 C ATOM 14 O UNL d 1 31.993 6.137 34.337 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 33.165 4.234 34.102 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 33.747 3.135 33.375 0.00 0.00 0.151 C ATOM 17 H UNL d 1 33.224 4.243 35.111 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -5.0 2.987 4.618 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 34.269 6.775 31.477 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 35.174 7.811 30.998 0.00 0.00 0.065 C ATOM 3 C UNL d 1 35.041 9.061 31.897 0.00 0.00 0.079 C ATOM 4 C UNL d 1 33.850 8.689 32.693 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 33.476 7.384 32.414 0.00 0.00 0.110 A ATOM 6 C UNL d 1 34.790 8.123 29.547 0.00 0.00 0.046 C ATOM 7 C UNL d 1 36.593 7.240 31.052 0.00 0.00 0.046 C ATOM 8 C UNL d 1 33.170 9.442 33.636 0.00 0.00 0.010 A ATOM 9 C UNL d 1 32.405 6.788 33.059 0.00 0.00 0.114 A ATOM 10 C UNL d 1 32.096 8.850 34.305 0.00 0.00 0.003 A ATOM 11 C UNL d 1 31.720 7.525 34.029 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 32.117 5.444 32.749 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 32.973 4.413 33.118 0.00 0.00 0.365 C ATOM 14 O UNL d 1 33.183 4.017 34.258 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 33.615 3.827 32.062 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 33.448 4.126 30.662 0.00 0.00 0.151 C ATOM 17 H UNL d 1 34.249 3.087 32.335 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -4.9 2.737 4.421 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 32.812 6.446 32.443 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 33.452 5.215 32.886 0.00 0.00 0.065 C ATOM 3 C UNL d 1 34.909 5.520 33.303 0.00 0.00 0.079 C ATOM 4 C UNL d 1 35.041 6.909 32.812 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 33.818 7.372 32.352 0.00 0.00 0.110 A ATOM 6 C UNL d 1 33.400 4.223 31.720 0.00 0.00 0.046 C ATOM 7 C UNL d 1 32.641 4.677 34.068 0.00 0.00 0.046 C ATOM 8 C UNL d 1 36.159 7.726 32.814 0.00 0.00 0.010 A ATOM 9 C UNL d 1 33.671 8.662 31.869 0.00 0.00 0.114 A ATOM 10 C UNL d 1 36.024 9.034 32.344 0.00 0.00 0.003 A ATOM 11 C UNL d 1 34.783 9.507 31.884 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 32.385 9.068 31.461 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 32.129 9.472 30.156 0.00 0.00 0.365 C ATOM 14 O UNL d 1 32.703 10.368 29.548 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 31.128 8.765 29.547 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 30.391 7.652 30.089 0.00 0.00 0.151 C ATOM 17 H UNL d 1 30.935 9.071 28.603 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -4.8 2.736 4.140 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 34.595 8.089 31.398 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 35.974 7.635 31.519 0.00 0.00 0.065 C ATOM 3 C UNL d 1 36.011 6.334 32.354 0.00 0.00 0.079 C ATOM 4 C UNL d 1 34.618 6.299 32.851 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 33.873 7.309 32.263 0.00 0.00 0.110 A ATOM 6 C UNL d 1 36.771 8.756 32.195 0.00 0.00 0.046 C ATOM 7 C UNL d 1 36.503 7.397 30.103 0.00 0.00 0.046 C ATOM 8 C UNL d 1 34.036 5.403 33.733 0.00 0.00 0.010 A ATOM 9 C UNL d 1 32.526 7.466 32.541 0.00 0.00 0.114 A ATOM 10 C UNL d 1 32.674 5.539 34.012 0.00 0.00 0.003 A ATOM 11 C UNL d 1 31.917 6.558 33.411 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 31.831 8.491 31.868 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 31.067 8.230 30.737 0.00 0.00 0.365 C ATOM 14 O UNL d 1 30.115 7.462 30.665 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 31.469 8.926 29.629 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 32.524 9.904 29.547 0.00 0.00 0.151 C ATOM 17 H UNL d 1 30.921 8.723 28.804 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -4.5 2.723 3.413 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 33.525 5.859 31.532 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 33.552 5.766 30.079 0.00 0.00 0.065 C ATOM 3 C UNL d 1 34.859 6.400 29.551 0.00 0.00 0.079 C ATOM 4 C UNL d 1 35.365 7.035 30.788 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 34.572 6.678 31.868 0.00 0.00 0.110 A ATOM 6 C UNL d 1 32.319 6.504 29.547 0.00 0.00 0.046 C ATOM 7 C UNL d 1 33.472 4.282 29.714 0.00 0.00 0.046 C ATOM 8 C UNL d 1 36.480 7.839 30.955 0.00 0.00 0.010 A ATOM 9 C UNL d 1 34.858 7.119 33.149 0.00 0.00 0.114 A ATOM 10 C UNL d 1 36.791 8.279 32.244 0.00 0.00 0.003 A ATOM 11 C UNL d 1 35.992 7.913 33.340 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 34.028 6.675 34.197 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 32.710 6.298 33.972 0.00 0.00 0.365 C ATOM 14 O UNL d 1 32.275 5.153 33.954 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 31.866 7.352 33.751 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 32.192 8.755 33.789 0.00 0.00 0.151 C ATOM 17 H UNL d 1 30.910 7.074 33.572 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -4.2 3.175 4.053 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_2 and C_12 REMARK 2 A between atoms: O_2 and C_15 REMARK I between atoms: N_4 and C_15 ROOT ATOM 1 O UNL d 1 32.630 7.230 31.642 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 32.222 8.416 30.903 0.00 0.00 0.065 C ATOM 3 C UNL d 1 33.439 9.354 30.730 0.00 0.00 0.079 C ATOM 4 C UNL d 1 34.411 8.696 31.630 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 33.895 7.498 32.099 0.00 0.00 0.110 A ATOM 6 C UNL d 1 31.104 9.094 31.703 0.00 0.00 0.046 C ATOM 7 C UNL d 1 31.686 7.950 29.547 0.00 0.00 0.046 C ATOM 8 C UNL d 1 35.687 9.108 31.975 0.00 0.00 0.010 A ATOM 9 C UNL d 1 34.629 6.676 32.936 0.00 0.00 0.114 A ATOM 10 C UNL d 1 36.447 8.282 32.807 0.00 0.00 0.003 A ATOM 11 C UNL d 1 35.927 7.064 33.277 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 34.048 5.455 33.333 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 33.741 4.461 32.411 0.00 0.00 0.365 C ATOM 14 O UNL d 1 33.970 4.492 31.208 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 33.120 3.373 32.961 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 32.825 3.147 34.353 0.00 0.00 0.151 C ATOM 17 H UNL d 1 32.884 2.659 32.286 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL