MODEL 1 REMARK VINA RESULT: -4.9 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 -1.667 9.538 -14.527 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 0.020 10.939 -13.807 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -1.279 10.660 -14.214 0.00 0.00 0.265 C ATOM 4 H UNL d 1 0.361 11.898 -13.818 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -2.206 11.822 -14.261 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -3.157 11.939 -15.275 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -3.967 13.058 -15.272 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -3.890 14.035 -14.344 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -2.948 13.899 -13.383 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -2.086 12.823 -13.300 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 0.968 9.896 -13.765 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 1.750 10.157 -14.372 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 1.377 9.904 -12.818 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -4.9 0.040 1.493 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 -1.692 9.555 -14.525 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 0.026 10.908 -13.786 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -1.277 10.665 -14.200 0.00 0.00 0.265 C ATOM 4 H UNL d 1 0.390 11.859 -13.786 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -2.176 11.849 -14.240 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -2.099 12.840 -13.261 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -2.984 13.898 -13.345 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -3.908 14.024 -14.320 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -3.967 13.040 -15.245 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -3.133 11.938 -15.247 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 0.949 9.842 -13.749 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 0.731 9.211 -14.525 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 1.868 10.236 -14.001 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -4.8 1.744 2.025 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 1.468 10.943 -13.798 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 0.371 8.929 -13.539 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 0.422 10.303 -13.733 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -0.494 8.491 -13.229 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -0.892 10.990 -13.853 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -1.926 10.431 -14.604 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -3.111 11.137 -14.695 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -3.319 12.327 -14.095 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -2.293 12.849 -13.386 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -1.068 12.227 -13.239 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 1.574 8.209 -13.386 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 1.667 7.958 -12.398 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 1.441 7.303 -13.860 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -4.4 1.664 2.170 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 -0.558 10.495 -14.110 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -2.392 9.288 -14.825 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -1.716 10.462 -14.520 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -3.407 9.291 -14.900 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -2.485 11.720 -14.712 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -2.859 12.505 -13.621 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -3.596 13.647 -13.871 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -3.967 14.042 -15.107 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -3.601 13.252 -16.142 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -2.870 12.089 -15.999 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -1.741 8.050 -14.642 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -0.740 8.195 -14.800 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -1.803 7.827 -13.636 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -4.1 1.453 1.457 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 -0.218 12.162 -12.624 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -0.170 10.617 -14.339 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -0.672 11.733 -13.682 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -0.730 10.150 -15.049 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -1.828 12.403 -14.334 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -2.187 12.096 -15.648 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -3.255 12.777 -16.199 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -3.967 13.713 -15.538 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -3.586 13.998 -14.273 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -2.530 13.380 -13.632 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 0.908 9.908 -13.769 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 0.526 9.260 -13.075 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 1.281 9.290 -14.506 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -4.1 2.431 2.705 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 -3.595 10.484 -14.536 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -1.671 9.280 -14.956 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -2.389 10.454 -14.769 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -0.756 9.309 -15.402 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -1.608 11.714 -14.874 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -2.153 12.846 -15.483 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -1.360 13.974 -15.570 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -0.098 14.040 -15.097 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 0.406 12.923 -14.527 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -0.301 11.743 -14.395 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -2.345 8.042 -14.902 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -2.768 7.874 -15.818 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -1.621 7.311 -14.825 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -3.4 2.056 4.387 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 -3.966 13.154 -14.483 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -3.068 12.957 -16.600 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -3.146 12.651 -15.248 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -2.225 12.729 -17.124 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -2.156 11.661 -14.749 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -1.069 12.063 -13.972 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -0.173 11.093 -13.566 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -0.296 9.785 -13.875 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -1.352 9.429 -14.642 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -2.300 10.322 -15.103 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -3.953 13.910 -17.145 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -4.701 14.069 -16.464 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -3.446 14.808 -17.170 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -3.4 2.082 4.175 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 -3.788 13.382 -14.446 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -3.115 13.012 -16.623 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -3.091 12.774 -15.255 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -2.349 12.686 -17.209 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -2.146 11.722 -14.797 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -2.378 10.376 -15.083 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -1.473 9.450 -14.602 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -0.381 9.776 -13.880 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -0.191 11.087 -13.607 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -1.039 12.090 -14.035 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -3.963 14.016 -17.134 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -3.482 14.464 -17.919 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -4.761 13.535 -17.576 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -2.8 2.278 2.758 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 1.025 11.487 -14.305 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 0.593 13.691 -14.839 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 0.221 12.392 -14.517 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -0.085 14.324 -15.260 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -1.242 12.136 -14.446 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -2.125 13.132 -14.029 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -3.468 12.815 -13.961 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -3.967 11.602 -14.278 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -3.084 10.654 -14.664 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -1.722 10.867 -14.760 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 1.962 14.009 -14.956 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 2.311 14.243 -14.022 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 2.452 13.132 -15.190 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL