MODEL 1 REMARK VINA RESULT: -5.1 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 5.453 -7.033 -3.195 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 7.299 -6.383 -1.970 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 6.651 -7.136 -2.941 0.00 0.00 0.265 C ATOM 4 H UNL d 1 8.205 -6.683 -1.616 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 7.499 -8.109 -3.679 0.00 0.00 0.036 A ATOM 6 C UNL d 1 8.023 -7.797 -4.934 0.00 0.00 0.036 A ATOM 7 C UNL d 1 8.779 -8.760 -5.573 0.00 0.00 0.117 A ATOM 8 N UNL d 1 9.040 -9.976 -5.050 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 8.506 -10.254 -3.839 0.00 0.00 0.117 A ATOM 10 C UNL d 1 7.731 -9.364 -3.120 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 6.558 -5.458 -1.206 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 6.878 -5.524 -0.235 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 6.860 -4.517 -1.502 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -5.1 0.065 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 5.418 -7.019 -3.132 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 7.283 -6.403 -1.918 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 6.615 -7.144 -2.885 0.00 0.00 0.265 C ATOM 4 H UNL d 1 8.185 -6.719 -1.570 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 7.441 -8.132 -3.628 0.00 0.00 0.036 A ATOM 6 C UNL d 1 7.711 -9.391 -3.088 0.00 0.00 0.036 A ATOM 7 C UNL d 1 8.507 -10.248 -3.822 0.00 0.00 0.117 A ATOM 8 N UNL d 1 9.031 -9.937 -5.026 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 8.763 -8.705 -5.515 0.00 0.00 0.117 A ATOM 10 C UNL d 1 7.984 -7.772 -4.859 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 6.563 -5.465 -1.149 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 5.567 -5.596 -1.345 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 6.661 -5.750 -0.163 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -4.7 1.463 1.591 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 4.251 -7.753 -2.986 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 5.424 -7.218 -1.072 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 5.315 -7.680 -2.377 0.00 0.00 0.265 C ATOM 4 H UNL d 1 6.260 -7.423 -0.529 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 6.586 -8.102 -3.023 0.00 0.00 0.036 A ATOM 6 C UNL d 1 7.176 -7.325 -4.020 0.00 0.00 0.036 A ATOM 7 C UNL d 1 8.342 -7.793 -4.595 0.00 0.00 0.117 A ATOM 8 N UNL d 1 8.938 -8.951 -4.243 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 8.333 -9.689 -3.285 0.00 0.00 0.117 A ATOM 10 C UNL d 1 7.164 -9.314 -2.652 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 4.260 -6.826 -0.379 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 3.453 -7.216 -0.874 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 4.265 -7.330 0.521 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -4.7 1.458 2.140 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 4.248 -7.779 -2.992 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 5.482 -7.251 -1.113 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 5.332 -7.704 -2.418 0.00 0.00 0.265 C ATOM 4 H UNL d 1 6.336 -7.456 -0.600 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 6.582 -8.116 -3.108 0.00 0.00 0.036 A ATOM 6 C UNL d 1 7.239 -9.297 -2.759 0.00 0.00 0.036 A ATOM 7 C UNL d 1 8.411 -9.603 -3.424 0.00 0.00 0.117 A ATOM 8 N UNL d 1 8.948 -8.827 -4.389 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 8.296 -7.683 -4.694 0.00 0.00 0.117 A ATOM 10 C UNL d 1 7.122 -7.283 -4.085 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 4.339 -6.870 -0.379 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 3.656 -7.629 -0.445 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 4.611 -6.868 0.616 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -4.3 2.056 4.425 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 7.974 -7.766 -4.327 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 7.938 -9.579 -2.898 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 7.508 -8.335 -3.343 0.00 0.00 0.265 C ATOM 4 H UNL d 1 7.721 -9.883 -1.951 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 6.428 -7.700 -2.543 0.00 0.00 0.036 A ATOM 6 C UNL d 1 6.628 -6.467 -1.920 0.00 0.00 0.036 A ATOM 7 C UNL d 1 5.590 -5.949 -1.170 0.00 0.00 0.117 A ATOM 8 N UNL d 1 4.400 -6.565 -1.013 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 4.242 -7.765 -1.617 0.00 0.00 0.117 A ATOM 10 C UNL d 1 5.218 -8.372 -2.383 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 8.981 -10.235 -3.586 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 9.290 -9.622 -4.345 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 9.788 -10.263 -2.945 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -4.3 1.963 2.325 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 4.895 -7.671 -3.307 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 6.284 -7.145 -1.540 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 6.006 -7.362 -2.883 0.00 0.00 0.265 C ATOM 4 H UNL d 1 7.248 -7.157 -1.212 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 7.154 -7.206 -3.815 0.00 0.00 0.036 A ATOM 6 C UNL d 1 8.458 -7.087 -3.333 0.00 0.00 0.036 A ATOM 7 C UNL d 1 9.473 -6.917 -4.256 0.00 0.00 0.117 A ATOM 8 N UNL d 1 9.271 -6.865 -5.589 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 7.994 -6.969 -6.023 0.00 0.00 0.117 A ATOM 10 C UNL d 1 6.909 -7.135 -5.185 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 5.255 -7.302 -0.588 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 5.089 -6.391 -0.152 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 4.388 -7.487 -1.115 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -4.2 1.967 2.072 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 4.879 -7.700 -3.292 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 6.272 -7.128 -1.542 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 5.985 -7.359 -2.882 0.00 0.00 0.265 C ATOM 4 H UNL d 1 7.239 -7.112 -1.226 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 7.118 -7.175 -3.828 0.00 0.00 0.036 A ATOM 6 C UNL d 1 6.901 -7.127 -5.205 0.00 0.00 0.036 A ATOM 7 C UNL d 1 8.003 -6.981 -6.026 0.00 0.00 0.117 A ATOM 8 N UNL d 1 9.268 -6.879 -5.568 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 9.446 -6.944 -4.230 0.00 0.00 0.117 A ATOM 10 C UNL d 1 8.414 -7.094 -3.324 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 5.258 -7.310 -0.579 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 5.388 -8.234 -0.157 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 5.460 -6.656 0.193 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -4.2 2.432 4.186 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 8.808 -8.778 -3.570 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 8.856 -6.509 -3.997 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 8.319 -7.659 -3.432 0.00 0.00 0.265 C ATOM 4 H UNL d 1 8.285 -5.671 -4.081 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 7.079 -7.471 -2.633 0.00 0.00 0.036 A ATOM 6 C UNL d 1 6.058 -8.421 -2.660 0.00 0.00 0.036 A ATOM 7 C UNL d 1 4.923 -8.166 -1.914 0.00 0.00 0.117 A ATOM 8 N UNL d 1 4.753 -7.058 -1.164 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 5.755 -6.150 -1.171 0.00 0.00 0.117 A ATOM 10 C UNL d 1 6.927 -6.305 -1.886 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 10.015 -6.609 -4.795 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 9.908 -5.967 -5.585 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 10.788 -6.202 -4.248 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -4.2 2.365 4.122 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 8.717 -8.876 -3.484 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 8.729 -6.668 -4.158 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 8.220 -7.753 -3.456 0.00 0.00 0.265 C ATOM 4 H UNL d 1 8.148 -5.848 -4.317 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 7.001 -7.486 -2.647 0.00 0.00 0.036 A ATOM 6 C UNL d 1 6.890 -6.326 -1.879 0.00 0.00 0.036 A ATOM 7 C UNL d 1 5.741 -6.157 -1.131 0.00 0.00 0.117 A ATOM 8 N UNL d 1 4.726 -7.046 -1.108 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 4.870 -8.166 -1.852 0.00 0.00 0.117 A ATOM 10 C UNL d 1 5.980 -8.433 -2.629 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 9.867 -6.846 -4.973 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 9.840 -7.798 -5.347 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 9.735 -6.249 -5.803 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL