MODEL 1 REMARK VINA RESULT: -5.0 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 -3.650 -4.888 8.644 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -3.307 -6.826 7.437 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -3.084 -5.487 7.733 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -3.029 -7.199 6.532 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -2.103 -4.787 6.863 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -1.244 -5.504 6.030 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -0.339 -4.788 5.269 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -0.246 -3.442 5.287 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -1.082 -2.777 6.116 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -2.018 -3.398 6.921 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -4.246 -7.554 8.198 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -5.175 -7.366 7.813 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -4.089 -8.552 7.990 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -5.0 1.445 1.512 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 -2.971 -7.450 6.763 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -3.700 -6.381 8.676 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -3.070 -6.428 7.438 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -3.526 -5.600 9.305 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -2.494 -5.145 6.956 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -1.507 -5.128 5.970 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -0.997 -3.902 5.589 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -1.404 -2.728 6.114 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -2.351 -2.778 7.078 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -2.920 -3.952 7.534 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -4.246 -7.563 9.217 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -4.247 -8.275 8.481 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -3.564 -7.919 9.904 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -4.8 3.149 3.879 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 1.387 -5.917 5.269 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 0.481 -7.718 6.394 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 0.437 -6.443 5.842 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -0.219 -8.000 7.076 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -0.853 -5.719 5.989 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -1.105 -4.550 5.269 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -2.314 -3.914 5.476 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -3.259 -4.364 6.327 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -2.979 -5.490 7.020 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -1.800 -6.197 6.892 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 1.679 -8.459 6.323 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 1.918 -8.577 5.334 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 2.428 -7.850 6.687 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -4.8 2.614 3.629 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 -2.937 -5.521 6.078 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -1.717 -3.563 5.983 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -1.854 -4.945 6.003 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -0.815 -3.139 6.188 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -0.588 -5.722 5.936 0.00 0.00 0.036 A ATOM 6 C UNL d 1 0.547 -5.192 5.322 0.00 0.00 0.036 A ATOM 7 C UNL d 1 1.680 -5.981 5.272 0.00 0.00 0.117 A ATOM 8 N UNL d 1 1.748 -7.226 5.787 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 0.627 -7.717 6.363 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -0.558 -7.013 6.459 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -2.869 -2.754 6.073 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -3.559 -3.252 6.643 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -2.616 -1.937 6.648 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -4.8 3.169 3.831 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 1.394 -5.923 5.272 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 0.544 -7.727 6.434 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 0.465 -6.460 5.870 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -0.138 -8.015 7.133 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -0.835 -5.757 6.034 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -1.821 -6.263 6.882 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -3.015 -5.572 6.965 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -3.273 -4.441 6.277 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -2.303 -3.985 5.453 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -1.078 -4.603 5.294 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 1.753 -8.447 6.347 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 1.547 -9.432 6.538 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 2.033 -8.441 5.354 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -4.6 2.104 2.298 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 -3.974 -5.436 7.581 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -3.123 -3.321 7.942 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -3.076 -4.613 7.432 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -2.267 -2.777 8.026 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -1.843 -4.967 6.680 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -1.311 -6.255 6.741 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -0.149 -6.506 6.037 0.00 0.00 0.117 A ATOM 8 N UNL d 1 0.492 -5.578 5.297 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -0.040 -4.335 5.270 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -1.194 -3.980 5.941 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -4.246 -2.917 8.694 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -5.023 -2.771 8.044 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -4.540 -3.733 9.252 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -4.6 1.502 4.324 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 -2.164 -2.698 7.189 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -0.914 -4.088 5.835 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -1.926 -3.819 6.748 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -0.586 -5.043 5.708 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -2.729 -4.991 7.188 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -3.549 -4.915 8.315 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -4.246 -6.051 8.681 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -4.179 -7.218 8.009 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -3.365 -7.264 6.930 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -2.622 -6.188 6.484 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -0.087 -3.035 5.391 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 0.192 -3.239 4.428 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -0.688 -2.202 5.304 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -4.5 2.156 2.668 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 -3.714 -5.443 7.921 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -3.130 -3.224 7.668 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -2.944 -4.589 7.489 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -2.350 -2.583 7.533 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -1.726 -4.983 6.733 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -1.024 -4.051 5.967 0.00 0.00 0.036 A ATOM 7 C UNL d 1 0.082 -4.494 5.269 0.00 0.00 0.117 A ATOM 8 N UNL d 1 0.520 -5.770 5.292 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -0.190 -6.652 6.031 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -1.313 -6.313 6.761 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -4.246 -2.769 8.400 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -4.889 -2.317 7.745 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -4.759 -3.608 8.712 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -4.5 1.505 4.102 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 -1.968 -2.798 7.137 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -0.829 -4.258 5.759 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -1.794 -3.934 6.704 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -0.546 -5.227 5.633 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -2.628 -5.064 7.191 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -2.675 -6.272 6.495 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -3.493 -7.269 6.990 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -4.241 -7.139 8.105 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -4.185 -5.951 8.749 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -3.405 -4.889 8.334 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 0.024 -3.247 5.269 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -0.178 -3.121 4.273 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -0.287 -2.362 5.698 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL