MODEL 1 REMARK VINA RESULT: -4.0 0.000 0.000 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 4.818 -3.354 13.039 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 4.121 -5.513 12.611 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 4.609 -4.266 12.242 0.00 0.00 0.265 C ATOM 4 H UNL d 1 3.719 -6.129 11.908 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 4.870 -4.075 10.791 0.00 0.00 0.036 A ATOM 6 C UNL d 1 3.893 -3.536 9.952 0.00 0.00 0.036 A ATOM 7 C UNL d 1 4.194 -3.413 8.609 0.00 0.00 0.117 A ATOM 8 N UNL d 1 5.375 -3.781 8.071 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 6.295 -4.313 8.907 0.00 0.00 0.117 A ATOM 10 C UNL d 1 6.092 -4.484 10.263 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 3.821 -5.763 13.966 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 4.378 -6.567 14.268 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 4.209 -4.975 14.507 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -3.9 0.060 1.494 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 4.872 -3.382 13.062 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 4.128 -5.530 12.662 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 4.644 -4.299 12.277 0.00 0.00 0.265 C ATOM 4 H UNL d 1 3.711 -6.146 11.967 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 4.907 -4.133 10.823 0.00 0.00 0.036 A ATOM 6 C UNL d 1 6.131 -4.510 10.269 0.00 0.00 0.036 A ATOM 7 C UNL d 1 6.317 -4.302 8.916 0.00 0.00 0.117 A ATOM 8 N UNL d 1 5.382 -3.761 8.107 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 4.213 -3.393 8.677 0.00 0.00 0.117 A ATOM 10 C UNL d 1 3.929 -3.552 10.020 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 3.822 -5.756 14.020 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 3.034 -5.152 14.269 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 3.434 -6.709 14.083 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -3.4 2.851 3.470 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 7.536 -4.400 10.719 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 7.182 -5.823 8.936 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 6.833 -4.781 9.786 0.00 0.00 0.265 C ATOM 4 H UNL d 1 6.470 -6.271 8.363 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 5.525 -4.131 9.511 0.00 0.00 0.036 A ATOM 6 C UNL d 1 5.053 -3.994 8.205 0.00 0.00 0.036 A ATOM 7 C UNL d 1 3.841 -3.355 8.021 0.00 0.00 0.117 A ATOM 8 N UNL d 1 3.094 -2.865 9.032 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 3.585 -3.001 10.284 0.00 0.00 0.117 A ATOM 10 C UNL d 1 4.787 -3.617 10.574 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 8.395 -6.511 9.149 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 8.952 -5.966 9.813 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 8.162 -7.371 9.669 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -3.3 2.839 3.462 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 7.615 -4.230 10.578 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 7.145 -5.837 8.988 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 6.847 -4.714 9.750 0.00 0.00 0.265 C ATOM 4 H UNL d 1 6.397 -6.349 8.524 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 5.510 -4.109 9.515 0.00 0.00 0.036 A ATOM 6 C UNL d 1 4.692 -3.740 10.584 0.00 0.00 0.036 A ATOM 7 C UNL d 1 3.451 -3.208 10.292 0.00 0.00 0.117 A ATOM 8 N UNL d 1 2.992 -3.025 9.036 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 3.802 -3.406 8.023 0.00 0.00 0.117 A ATOM 10 C UNL d 1 5.057 -3.952 8.207 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 8.383 -6.488 9.173 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 9.119 -5.777 9.139 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 8.402 -6.818 10.150 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -3.0 2.785 3.539 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 3.744 -3.941 8.267 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 4.229 -2.924 10.282 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 4.522 -3.738 9.195 0.00 0.00 0.265 C ATOM 4 H UNL d 1 4.779 -2.998 11.135 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 5.863 -4.381 9.212 0.00 0.00 0.036 A ATOM 6 C UNL d 1 6.612 -4.449 10.387 0.00 0.00 0.036 A ATOM 7 C UNL d 1 7.861 -5.035 10.323 0.00 0.00 0.117 A ATOM 8 N UNL d 1 8.389 -5.546 9.191 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 7.646 -5.452 8.066 0.00 0.00 0.117 A ATOM 10 C UNL d 1 6.389 -4.880 8.022 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 2.965 -2.302 10.356 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 2.581 -2.256 9.408 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 2.338 -2.958 10.846 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -3.0 2.799 3.566 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 3.942 -3.726 8.079 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 4.232 -2.991 10.248 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 4.623 -3.669 9.100 0.00 0.00 0.265 C ATOM 4 H UNL d 1 4.689 -3.191 11.135 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 5.942 -4.352 9.167 0.00 0.00 0.036 A ATOM 6 C UNL d 1 6.536 -4.878 8.020 0.00 0.00 0.036 A ATOM 7 C UNL d 1 7.750 -5.523 8.162 0.00 0.00 0.117 A ATOM 8 N UNL d 1 8.388 -5.666 9.342 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 7.779 -5.158 10.437 0.00 0.00 0.117 A ATOM 10 C UNL d 1 6.564 -4.501 10.405 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 2.980 -2.343 10.274 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 3.149 -1.333 10.245 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 2.522 -2.543 9.372 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -2.9 2.704 3.204 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 7.334 -5.067 10.380 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 7.128 -2.983 11.351 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 6.688 -4.038 10.562 0.00 0.00 0.265 C ATOM 4 H UNL d 1 6.697 -2.065 11.259 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 5.359 -3.857 9.921 0.00 0.00 0.036 A ATOM 6 C UNL d 1 5.187 -4.076 8.553 0.00 0.00 0.036 A ATOM 7 C UNL d 1 3.931 -3.862 8.020 0.00 0.00 0.117 A ATOM 8 N UNL d 1 2.868 -3.459 8.747 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 3.071 -3.241 10.066 0.00 0.00 0.117 A ATOM 10 C UNL d 1 4.287 -3.420 10.696 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 8.392 -3.065 11.970 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 8.363 -2.497 12.822 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 8.491 -4.030 12.320 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -2.8 1.577 2.249 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 3.808 -3.052 11.136 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 5.113 -4.148 12.694 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 4.783 -3.749 11.405 0.00 0.00 0.265 C ATOM 4 H UNL d 1 5.753 -4.925 12.837 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 5.690 -4.227 10.328 0.00 0.00 0.036 A ATOM 6 C UNL d 1 6.913 -4.825 10.633 0.00 0.00 0.036 A ATOM 7 C UNL d 1 7.717 -5.220 9.581 0.00 0.00 0.117 A ATOM 8 N UNL d 1 7.382 -5.064 8.284 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 6.197 -4.469 8.020 0.00 0.00 0.117 A ATOM 10 C UNL d 1 5.323 -4.032 8.998 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 4.285 -3.760 13.768 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 3.623 -4.520 13.945 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 4.879 -3.747 14.612 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL