MODEL 1 REMARK VINA RESULT: -4.8 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 -6.689 0.781 1.908 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -7.661 -0.755 0.486 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -6.891 -0.385 1.581 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -7.582 -1.695 0.103 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -6.297 -1.503 2.362 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -5.131 -1.317 3.105 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -4.620 -2.406 3.784 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -5.187 -3.630 3.770 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -6.308 -3.781 3.029 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -6.896 -2.759 2.309 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -8.236 0.247 -0.324 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -7.643 0.361 -1.151 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -9.114 -0.141 -0.700 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -4.8 0.085 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 -6.791 0.794 1.911 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -7.645 -0.736 0.408 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -6.928 -0.369 1.540 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -7.509 -1.658 -0.001 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -6.307 -1.484 2.303 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -6.871 -2.760 2.295 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -6.256 -3.741 3.049 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -5.144 -3.532 3.784 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -4.630 -2.281 3.783 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -5.172 -1.230 3.069 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -8.240 0.265 -0.386 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -7.623 1.082 -0.376 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -8.197 -0.065 -1.363 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -4.5 1.492 1.551 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 -7.217 -1.775 -0.714 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -7.696 0.187 0.405 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -7.160 -1.091 0.304 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -7.860 0.598 1.321 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -6.498 -1.613 1.529 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -6.093 -0.750 2.549 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -5.459 -1.302 3.645 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -5.217 -2.623 3.784 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -5.609 -3.430 2.772 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -6.244 -2.979 1.631 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -8.367 0.742 -0.705 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -8.158 1.744 -0.729 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -7.904 0.372 -1.549 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -4.3 1.511 2.033 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 -6.831 -2.101 -0.746 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -7.604 -0.374 0.576 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -6.908 -1.555 0.352 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -7.861 -0.109 1.525 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -6.244 -2.152 1.541 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -6.938 -3.009 2.395 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -6.266 -3.505 3.495 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -4.982 -3.209 3.783 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -4.341 -2.364 2.945 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -4.923 -1.809 1.822 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -8.286 0.239 -0.495 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -8.984 0.875 -0.100 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -7.612 0.868 -0.957 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -4.3 3.050 3.546 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 -5.621 -4.532 0.386 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -6.774 -3.275 -1.170 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -6.046 -3.446 0.001 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -7.323 -2.429 -1.308 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -5.803 -2.214 0.798 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -4.514 -1.860 1.195 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -4.365 -0.717 1.957 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -5.395 0.071 2.331 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -6.633 -0.307 1.943 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -6.890 -1.433 1.185 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -7.072 -4.399 -1.967 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -6.931 -5.237 -1.395 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -8.090 -4.384 -2.136 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -4.3 3.196 3.710 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 -6.138 -2.272 -2.213 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -6.826 -4.089 -0.965 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -6.313 -2.807 -1.121 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -6.703 -4.581 -0.083 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -5.965 -2.092 0.135 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -6.934 -1.385 0.849 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -6.534 -0.721 1.993 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -5.267 -0.724 2.455 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -4.349 -1.406 1.733 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -4.643 -2.097 0.574 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -7.152 -4.845 -2.110 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -6.648 -5.734 -2.054 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -8.143 -5.116 -2.016 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -4.2 3.533 4.134 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 -7.277 -1.674 0.849 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -6.428 -3.703 1.549 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -6.380 -2.512 0.836 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -5.804 -4.468 1.304 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -5.154 -2.295 0.022 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -3.975 -1.836 0.610 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -2.883 -1.631 -0.212 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -2.897 -1.852 -1.543 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -4.059 -2.282 -2.085 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -5.207 -2.513 -1.353 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -7.570 -3.998 2.323 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -8.134 -3.146 2.388 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -8.153 -4.638 1.762 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -4.2 2.366 2.789 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 -6.895 0.292 1.618 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -4.836 -0.193 2.543 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -6.032 -0.528 1.921 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -4.286 -0.913 3.007 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -6.231 -1.973 1.635 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -6.739 -2.834 2.609 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -6.871 -4.170 2.282 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -6.541 -4.682 1.078 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -6.038 -3.825 0.161 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -5.860 -2.474 0.389 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -4.585 1.155 2.875 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -5.297 1.730 2.415 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -4.796 1.258 3.880 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -4.2 2.380 2.782 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 -6.924 0.204 1.534 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -4.816 -0.207 2.382 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -6.021 -0.585 1.803 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -4.223 -0.906 2.824 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -6.176 -2.036 1.521 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -5.805 -2.571 0.287 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -6.003 -3.923 0.085 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -6.529 -4.749 1.013 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -6.892 -4.198 2.194 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -6.742 -2.858 2.493 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -4.603 1.149 2.708 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -5.511 1.620 2.703 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -4.316 1.176 3.698 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL