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 9.361 3.712 -11.434 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 10.849 1.976 -11.754 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 10.387 3.118 -11.111 0.00 0.00 0.265 C ATOM 4 H UNL d 1 11.815 1.681 -11.633 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 11.222 3.609 -9.984 0.00 0.00 0.036 A ATOM 6 C UNL d 1 12.314 4.447 -10.212 0.00 0.00 0.036 A ATOM 7 C UNL d 1 13.061 4.843 -9.120 0.00 0.00 0.117 A ATOM 8 N UNL d 1 12.791 4.467 -7.853 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 11.736 3.642 -7.666 0.00 0.00 0.117 A ATOM 10 C UNL d 1 10.929 3.185 -8.690 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 10.128 1.464 -12.853 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 9.760 0.546 -12.588 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 9.285 2.048 -12.955 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -4.9 0.066 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 9.357 3.692 -11.408 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 10.827 1.943 -11.736 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 10.371 3.080 -11.082 0.00 0.00 0.265 C ATOM 4 H UNL d 1 11.788 1.634 -11.607 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 11.196 3.542 -9.934 0.00 0.00 0.036 A ATOM 6 C UNL d 1 10.877 3.174 -8.627 0.00 0.00 0.036 A ATOM 7 C UNL d 1 11.672 3.663 -7.608 0.00 0.00 0.117 A ATOM 8 N UNL d 1 12.735 4.468 -7.810 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 13.009 4.819 -9.086 0.00 0.00 0.117 A ATOM 10 C UNL d 1 12.275 4.390 -10.175 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 10.116 1.458 -12.853 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 9.581 2.236 -13.247 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 10.815 1.243 -13.581 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -4.7 2.127 2.506 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 9.925 2.093 -12.391 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 10.053 4.297 -11.716 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 10.306 2.938 -11.584 0.00 0.00 0.265 C ATOM 4 H UNL d 1 10.149 4.912 -10.911 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 11.078 2.537 -10.378 0.00 0.00 0.036 A ATOM 6 C UNL d 1 10.593 2.800 -9.096 0.00 0.00 0.036 A ATOM 7 C UNL d 1 11.376 2.424 -8.022 0.00 0.00 0.117 A ATOM 8 N UNL d 1 12.573 1.816 -8.146 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 13.022 1.587 -9.401 0.00 0.00 0.117 A ATOM 10 C UNL d 1 12.320 1.929 -10.541 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 9.301 4.755 -12.818 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 9.093 3.949 -13.414 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 8.379 5.037 -12.453 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -4.7 2.143 2.238 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 9.945 2.089 -12.372 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 10.058 4.295 -11.702 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 10.321 2.937 -11.568 0.00 0.00 0.265 C ATOM 4 H UNL d 1 10.151 4.912 -10.898 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 11.097 2.544 -10.362 0.00 0.00 0.036 A ATOM 6 C UNL d 1 12.329 1.898 -10.481 0.00 0.00 0.036 A ATOM 7 C UNL d 1 12.982 1.538 -9.319 0.00 0.00 0.117 A ATOM 8 N UNL d 1 12.497 1.779 -8.083 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 11.295 2.393 -8.001 0.00 0.00 0.117 A ATOM 10 C UNL d 1 10.559 2.789 -9.101 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 9.302 4.745 -12.803 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 8.747 3.957 -13.147 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 8.597 5.401 -12.432 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -4.5 2.460 2.652 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 11.961 2.873 -11.929 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 9.985 3.365 -10.841 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 11.256 2.809 -10.925 0.00 0.00 0.265 C ATOM 4 H UNL d 1 9.347 3.064 -10.108 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 11.735 2.102 -9.708 0.00 0.00 0.036 A ATOM 6 C UNL d 1 12.890 1.320 -9.742 0.00 0.00 0.036 A ATOM 7 C UNL d 1 13.262 0.670 -8.581 0.00 0.00 0.117 A ATOM 8 N UNL d 1 12.574 0.755 -7.423 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 11.451 1.509 -7.427 0.00 0.00 0.117 A ATOM 10 C UNL d 1 10.991 2.193 -8.535 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 9.446 4.027 -11.964 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 8.564 4.461 -11.679 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 10.064 4.829 -12.162 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -4.4 1.895 2.173 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 12.002 1.182 -10.809 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 10.676 2.367 -12.281 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 11.602 2.256 -11.251 0.00 0.00 0.265 C ATOM 4 H UNL d 1 10.184 3.246 -12.429 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 12.098 3.538 -10.685 0.00 0.00 0.036 A ATOM 6 C UNL d 1 13.089 3.552 -9.703 0.00 0.00 0.036 A ATOM 7 C UNL d 1 13.482 4.779 -9.203 0.00 0.00 0.117 A ATOM 8 N UNL d 1 12.965 5.955 -9.614 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 11.997 5.907 -10.556 0.00 0.00 0.117 A ATOM 10 C UNL d 1 11.529 4.734 -11.116 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 10.135 1.196 -12.851 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 9.686 1.455 -13.734 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 10.933 0.611 -13.143 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -4.4 2.401 2.818 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 11.954 3.018 -12.058 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 9.962 3.489 -10.991 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 11.233 2.935 -11.067 0.00 0.00 0.265 C ATOM 4 H UNL d 1 9.312 3.174 -10.274 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 11.695 2.206 -9.856 0.00 0.00 0.036 A ATOM 6 C UNL d 1 11.021 2.336 -8.641 0.00 0.00 0.036 A ATOM 7 C UNL d 1 11.522 1.651 -7.551 0.00 0.00 0.117 A ATOM 8 N UNL d 1 12.618 0.865 -7.600 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 13.257 0.771 -8.788 0.00 0.00 0.117 A ATOM 10 C UNL d 1 12.842 1.419 -9.936 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 9.439 4.172 -12.110 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 8.519 4.539 -11.852 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 10.016 5.017 -12.239 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -4.4 2.876 3.861 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 9.211 2.941 -8.857 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 10.481 3.941 -7.209 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 10.261 3.019 -8.224 0.00 0.00 0.265 C ATOM 4 H UNL d 1 11.241 3.797 -6.548 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 11.388 2.094 -8.515 0.00 0.00 0.036 A ATOM 6 C UNL d 1 12.136 2.220 -9.686 0.00 0.00 0.036 A ATOM 7 C UNL d 1 13.151 1.309 -9.903 0.00 0.00 0.117 A ATOM 8 N UNL d 1 13.459 0.314 -9.047 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 12.707 0.209 -7.928 0.00 0.00 0.117 A ATOM 10 C UNL d 1 11.666 1.064 -7.620 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 9.449 4.834 -6.853 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 8.696 4.734 -7.539 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 9.036 4.478 -5.978 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -4.3 2.117 3.667 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 9.760 3.042 -8.229 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 11.655 1.724 -8.248 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 10.753 2.617 -8.813 0.00 0.00 0.265 C ATOM 4 H UNL d 1 12.296 1.204 -8.844 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 11.050 3.042 -10.207 0.00 0.00 0.036 A ATOM 6 C UNL d 1 12.308 3.538 -10.552 0.00 0.00 0.036 A ATOM 7 C UNL d 1 12.505 3.940 -11.859 0.00 0.00 0.117 A ATOM 8 N UNL d 1 11.553 3.875 -12.813 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 10.341 3.403 -12.443 0.00 0.00 0.117 A ATOM 10 C UNL d 1 10.039 2.981 -11.163 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 11.428 1.249 -6.940 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 10.946 1.986 -6.417 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 10.725 0.498 -7.013 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL