MODEL 1 REMARK VINA RESULT: -4.5 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 -4.936 0.244 4.040 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -6.159 -1.497 4.937 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -4.987 -0.788 4.705 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -6.114 -2.463 5.255 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -3.754 -1.359 5.309 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -2.664 -0.545 5.618 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -1.541 -1.147 6.152 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -1.446 -2.471 6.394 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -2.514 -3.235 6.071 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -3.680 -2.733 5.527 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -7.367 -1.037 4.373 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -7.315 -0.017 4.308 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -7.373 -1.348 3.389 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -4.4 0.122 1.497 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 -4.897 0.278 4.024 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -6.132 -1.373 5.064 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -4.949 -0.722 4.735 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -6.105 -2.325 5.421 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -3.706 -1.316 5.295 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -3.597 -2.692 5.498 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -2.424 -3.172 6.047 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -1.383 -2.385 6.391 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -1.525 -1.055 6.196 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -2.658 -0.474 5.659 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -7.352 -0.888 4.548 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -7.950 -1.695 4.348 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -7.834 -0.409 5.324 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -4.4 1.573 2.274 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 -7.350 -1.332 5.007 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -6.187 0.425 4.064 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -6.283 -0.789 4.733 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -5.319 0.955 4.096 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -4.993 -1.419 5.120 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -4.936 -2.759 5.505 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -3.709 -3.270 5.879 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -2.569 -2.548 5.887 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -2.659 -1.249 5.524 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -3.838 -0.640 5.139 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -7.366 1.100 3.688 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -7.756 1.541 4.526 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -7.078 1.898 3.100 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -4.4 2.225 2.991 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 -7.367 0.738 5.690 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -6.534 1.227 3.594 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -6.601 0.483 4.765 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -5.721 1.146 2.987 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -5.666 -0.670 4.854 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -6.064 -1.872 5.442 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -5.134 -2.891 5.515 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -3.873 -2.789 5.047 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -3.514 -1.607 4.496 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -4.364 -0.525 4.380 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -7.367 2.355 3.445 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -8.305 2.097 3.765 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -7.052 3.052 4.137 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -4.4 2.012 2.373 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 -7.367 0.286 5.754 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -6.434 0.893 3.732 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -6.511 0.127 4.888 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -5.574 0.907 3.188 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -5.470 -0.925 5.038 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -4.127 -0.646 4.784 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -3.218 -1.678 4.917 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -3.559 -2.932 5.281 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -4.870 -3.174 5.506 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -5.857 -2.214 5.395 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -7.367 1.931 3.529 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -7.374 2.516 4.369 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -6.973 2.548 2.802 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -4.0 2.028 2.559 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 -5.010 -2.485 5.464 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -6.122 -0.483 5.180 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -4.993 -1.291 5.177 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -6.022 0.530 5.199 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -3.718 -0.622 4.804 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -2.617 -0.649 5.660 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -1.475 0.017 5.262 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -1.367 0.685 4.094 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -2.456 0.705 3.293 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -3.647 0.076 3.601 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -7.365 -1.036 5.552 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -7.595 -1.773 4.879 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -7.212 -1.546 6.435 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -4.0 2.064 4.329 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 -2.898 -0.826 5.840 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -3.583 -2.464 4.364 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -3.719 -1.254 5.033 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -4.393 -2.894 3.923 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -4.948 -0.477 4.723 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -4.939 0.522 3.748 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -6.110 1.221 3.532 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -7.256 0.988 4.206 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -7.229 0.024 5.153 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -6.109 -0.728 5.451 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -2.458 -3.274 4.626 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -1.620 -2.731 4.398 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -2.407 -3.391 5.649 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -4.0 2.050 4.494 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 -2.930 -0.857 5.866 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -3.637 -2.482 4.387 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -3.772 -1.286 5.081 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -4.454 -2.920 3.967 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -5.027 -0.529 4.830 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -6.202 -0.841 5.514 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -7.337 -0.114 5.209 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -7.367 0.878 4.295 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -6.215 1.146 3.639 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -5.029 0.475 3.864 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -2.489 -3.274 4.593 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -1.945 -3.271 3.726 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -1.891 -2.764 5.262 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -3.9 2.307 3.542 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 -4.116 0.885 2.948 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -2.089 0.178 3.798 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -3.471 0.123 3.663 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -1.637 -0.281 4.585 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -4.157 -0.930 4.458 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -3.490 -2.098 4.827 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -4.198 -3.045 5.541 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -5.490 -2.899 5.901 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -6.113 -1.763 5.515 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -5.498 -0.757 4.795 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -1.367 1.168 3.100 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -1.357 0.911 2.109 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -1.937 2.027 3.127 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL