MODEL 1 REMARK VINA RESULT: -7.4 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 6.020 4.554 3.182 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 7.187 3.715 2.948 0.00 0.00 0.065 C ATOM 3 C UNL d 1 6.727 2.265 2.673 0.00 0.00 0.079 C ATOM 4 C UNL d 1 5.294 2.370 3.026 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 4.961 3.690 3.290 0.00 0.00 0.110 A ATOM 6 C UNL d 1 8.069 3.793 4.199 0.00 0.00 0.046 C ATOM 7 C UNL d 1 7.934 4.295 1.744 0.00 0.00 0.046 C ATOM 8 C UNL d 1 4.336 1.371 3.068 0.00 0.00 0.010 A ATOM 9 C UNL d 1 3.666 4.055 3.614 0.00 0.00 0.114 A ATOM 10 C UNL d 1 3.022 1.726 3.378 0.00 0.00 0.003 A ATOM 11 C UNL d 1 2.682 3.064 3.638 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 3.402 5.424 3.825 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 2.106 5.925 3.817 0.00 0.00 0.365 C ATOM 14 O UNL d 1 1.397 6.087 2.832 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 1.636 6.254 5.060 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 2.307 6.079 6.322 0.00 0.00 0.151 C ATOM 17 H UNL d 1 0.698 6.632 5.049 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -7.3 2.097 2.760 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 6.429 2.825 2.011 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 7.868 3.043 2.055 0.00 0.00 0.065 C ATOM 3 C UNL d 1 8.415 2.571 3.421 0.00 0.00 0.079 C ATOM 4 C UNL d 1 7.148 2.338 4.148 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 6.069 2.487 3.290 0.00 0.00 0.110 A ATOM 6 C UNL d 1 8.113 4.541 1.842 0.00 0.00 0.046 C ATOM 7 C UNL d 1 8.487 2.243 0.906 0.00 0.00 0.046 C ATOM 8 C UNL d 1 6.963 1.975 5.472 0.00 0.00 0.010 A ATOM 9 C UNL d 1 4.770 2.288 3.725 0.00 0.00 0.114 A ATOM 10 C UNL d 1 5.659 1.755 5.922 0.00 0.00 0.003 A ATOM 11 C UNL d 1 4.565 1.899 5.051 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 3.733 2.416 2.779 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 2.503 2.966 3.118 0.00 0.00 0.365 C ATOM 14 O UNL d 1 1.473 2.347 3.361 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 2.505 4.333 3.165 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 3.629 5.212 2.964 0.00 0.00 0.151 C ATOM 17 H UNL d 1 1.605 4.731 3.397 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -7.2 2.587 5.001 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 4.289 4.916 4.848 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 3.025 5.312 4.244 0.00 0.00 0.065 C ATOM 3 C UNL d 1 2.231 4.047 3.845 0.00 0.00 0.079 C ATOM 4 C UNL d 1 3.265 3.009 4.052 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 4.394 3.567 4.631 0.00 0.00 0.110 A ATOM 6 C UNL d 1 3.350 6.176 3.021 0.00 0.00 0.046 C ATOM 7 C UNL d 1 2.260 6.139 5.280 0.00 0.00 0.046 C ATOM 8 C UNL d 1 3.195 1.652 3.786 0.00 0.00 0.010 A ATOM 9 C UNL d 1 5.495 2.792 4.956 0.00 0.00 0.114 A ATOM 10 C UNL d 1 4.291 0.854 4.122 0.00 0.00 0.003 A ATOM 11 C UNL d 1 5.434 1.417 4.716 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 6.585 3.429 5.582 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 7.882 2.950 5.448 0.00 0.00 0.365 C ATOM 14 O UNL d 1 8.472 2.220 6.237 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 8.510 3.371 4.308 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 7.954 4.179 3.252 0.00 0.00 0.151 C ATOM 17 H UNL d 1 9.459 3.032 4.221 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -7.1 0.859 1.281 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 5.656 4.584 3.305 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 6.905 3.855 3.136 0.00 0.00 0.065 C ATOM 3 C UNL d 1 6.595 2.363 2.878 0.00 0.00 0.079 C ATOM 4 C UNL d 1 5.145 2.338 3.175 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 4.680 3.625 3.394 0.00 0.00 0.110 A ATOM 6 C UNL d 1 7.725 4.043 4.416 0.00 0.00 0.046 C ATOM 7 C UNL d 1 7.641 4.479 1.947 0.00 0.00 0.046 C ATOM 8 C UNL d 1 4.286 1.253 3.204 0.00 0.00 0.010 A ATOM 9 C UNL d 1 3.343 3.872 3.660 0.00 0.00 0.114 A ATOM 10 C UNL d 1 2.932 1.487 3.456 0.00 0.00 0.003 A ATOM 11 C UNL d 1 2.457 2.791 3.672 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 2.944 5.213 3.829 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 2.658 5.734 5.084 0.00 0.00 0.365 C ATOM 14 O UNL d 1 3.446 5.861 6.015 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 1.355 6.123 5.235 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 0.315 6.098 4.238 0.00 0.00 0.151 C ATOM 17 H UNL d 1 1.146 6.488 6.155 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -7.0 2.028 2.823 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 4.910 3.142 5.702 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 5.785 2.097 5.191 0.00 0.00 0.065 C ATOM 3 C UNL d 1 6.224 2.456 3.753 0.00 0.00 0.079 C ATOM 4 C UNL d 1 5.329 3.603 3.481 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 4.627 3.944 4.627 0.00 0.00 0.110 A ATOM 6 C UNL d 1 4.999 0.781 5.223 0.00 0.00 0.046 C ATOM 7 C UNL d 1 6.991 2.009 6.130 0.00 0.00 0.046 C ATOM 8 C UNL d 1 5.180 4.326 2.310 0.00 0.00 0.010 A ATOM 9 C UNL d 1 3.744 5.011 4.640 0.00 0.00 0.114 A ATOM 10 C UNL d 1 4.305 5.415 2.311 0.00 0.00 0.003 A ATOM 11 C UNL d 1 3.597 5.766 3.473 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 3.103 5.318 5.856 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 1.875 5.967 5.888 0.00 0.00 0.365 C ATOM 14 O UNL d 1 1.174 6.242 4.921 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 1.465 6.310 7.147 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 2.131 6.019 8.392 0.00 0.00 0.151 C ATOM 17 H UNL d 1 0.579 6.796 7.166 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -6.8 2.287 3.604 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 4.571 4.586 5.560 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 5.148 3.668 4.588 0.00 0.00 0.065 C ATOM 3 C UNL d 1 4.380 3.789 3.252 0.00 0.00 0.079 C ATOM 4 C UNL d 1 3.238 4.628 3.678 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 3.417 5.053 4.986 0.00 0.00 0.110 A ATOM 6 C UNL d 1 5.038 2.254 5.170 0.00 0.00 0.046 C ATOM 7 C UNL d 1 6.620 4.049 4.415 0.00 0.00 0.046 C ATOM 8 C UNL d 1 2.135 5.028 2.942 0.00 0.00 0.010 A ATOM 9 C UNL d 1 2.498 5.881 5.606 0.00 0.00 0.114 A ATOM 10 C UNL d 1 1.207 5.876 3.549 0.00 0.00 0.003 A ATOM 11 C UNL d 1 1.390 6.313 4.872 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 2.776 6.302 6.922 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 2.242 5.645 8.024 0.00 0.00 0.365 C ATOM 14 O UNL d 1 2.661 4.608 8.525 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 1.142 6.263 8.554 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 0.551 7.508 8.131 0.00 0.00 0.151 C ATOM 17 H UNL d 1 0.747 5.775 9.347 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -6.7 1.693 2.852 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 4.231 2.937 5.193 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 5.044 1.754 4.943 0.00 0.00 0.065 C ATOM 3 C UNL d 1 5.993 2.029 3.754 0.00 0.00 0.079 C ATOM 4 C UNL d 1 5.442 3.313 3.267 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 4.462 3.773 4.132 0.00 0.00 0.110 A ATOM 6 C UNL d 1 4.088 0.595 4.638 0.00 0.00 0.046 C ATOM 7 C UNL d 1 5.831 1.460 6.222 0.00 0.00 0.046 C ATOM 8 C UNL d 1 5.816 4.049 2.155 0.00 0.00 0.010 A ATOM 9 C UNL d 1 3.814 4.977 3.912 0.00 0.00 0.114 A ATOM 10 C UNL d 1 5.183 5.273 1.928 0.00 0.00 0.003 A ATOM 11 C UNL d 1 4.194 5.744 2.808 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 2.860 5.393 4.863 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 1.622 5.894 4.480 0.00 0.00 0.365 C ATOM 14 O UNL d 1 1.158 5.894 3.345 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 0.901 6.428 5.512 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 1.265 6.462 6.906 0.00 0.00 0.151 C ATOM 17 H UNL d 1 0.006 6.804 5.228 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -6.7 2.813 5.226 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 4.185 4.061 2.766 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 3.084 4.518 3.602 0.00 0.00 0.065 C ATOM 3 C UNL d 1 3.363 4.129 5.072 0.00 0.00 0.079 C ATOM 4 C UNL d 1 4.533 3.240 4.893 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 4.951 3.259 3.571 0.00 0.00 0.110 A ATOM 6 C UNL d 1 1.804 3.854 3.082 0.00 0.00 0.046 C ATOM 7 C UNL d 1 2.987 6.037 3.442 0.00 0.00 0.046 C ATOM 8 C UNL d 1 5.211 2.499 5.846 0.00 0.00 0.010 A ATOM 9 C UNL d 1 6.052 2.531 3.154 0.00 0.00 0.114 A ATOM 10 C UNL d 1 6.333 1.772 5.444 0.00 0.00 0.003 A ATOM 11 C UNL d 1 6.762 1.795 4.106 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 6.437 2.638 1.802 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 7.751 2.434 1.401 0.00 0.00 0.365 C ATOM 14 O UNL d 1 8.251 1.366 1.068 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 8.511 3.572 1.404 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 8.077 4.911 1.712 0.00 0.00 0.151 C ATOM 17 H UNL d 1 9.471 3.417 1.126 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -6.4 2.089 4.772 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 3.976 5.332 3.566 0.00 0.00 -0.337 OA ATOM 2 C UNL d 1 2.606 5.352 4.058 0.00 0.00 0.065 C ATOM 3 C UNL d 1 2.127 3.901 4.295 0.00 0.00 0.079 C ATOM 4 C UNL d 1 3.234 3.150 3.662 0.00 0.00 -0.019 A ATOM 5 C UNL d 1 4.247 4.018 3.285 0.00 0.00 0.110 A ATOM 6 C UNL d 1 1.747 6.059 3.004 0.00 0.00 0.046 C ATOM 7 C UNL d 1 2.600 6.155 5.362 0.00 0.00 0.046 C ATOM 8 C UNL d 1 3.356 1.784 3.473 0.00 0.00 0.010 A ATOM 9 C UNL d 1 5.412 3.553 2.698 0.00 0.00 0.114 A ATOM 10 C UNL d 1 4.532 1.298 2.896 0.00 0.00 0.003 A ATOM 11 C UNL d 1 5.563 2.176 2.520 0.00 0.00 0.040 A ENDROOT BRANCH 9 12 ATOM 12 O UNL d 1 6.411 4.496 2.385 0.00 0.00 -0.259 OA BRANCH 12 13 ATOM 13 C UNL d 1 7.755 4.145 2.339 0.00 0.00 0.365 C ATOM 14 O UNL d 1 8.409 3.909 1.331 0.00 0.00 -0.238 OA ATOM 15 N UNL d 1 8.346 4.069 3.571 0.00 0.00 -0.341 N ATOM 16 C UNL d 1 7.747 4.365 4.847 0.00 0.00 0.151 C ATOM 17 H UNL d 1 9.320 3.798 3.535 0.00 0.00 0.164 HD ENDBRANCH 12 13 ENDBRANCH 9 12 TORSDOF 2 ENDMDL