MODEL 1 REMARK VINA RESULT: -3.7 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 36.687 -39.920 -43.384 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 38.701 -38.795 -43.469 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 37.375 -39.004 -43.827 0.00 0.00 0.265 C ATOM 4 H UNL d 1 39.297 -38.206 -44.048 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 36.811 -38.042 -44.811 0.00 0.00 0.036 A ATOM 6 C UNL d 1 37.417 -37.847 -46.052 0.00 0.00 0.036 A ATOM 7 C UNL d 1 36.854 -36.917 -46.905 0.00 0.00 0.117 A ATOM 8 N UNL d 1 35.753 -36.198 -46.605 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 35.196 -36.400 -45.389 0.00 0.00 0.117 A ATOM 10 C UNL d 1 35.685 -37.300 -44.462 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 39.319 -39.682 -42.564 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 40.329 -39.515 -42.600 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 39.052 -39.375 -41.616 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -3.7 0.053 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 36.696 -39.917 -43.417 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 38.713 -38.795 -43.454 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 37.391 -38.993 -43.831 0.00 0.00 0.265 C ATOM 4 H UNL d 1 39.316 -38.194 -44.013 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 36.838 -38.006 -44.797 0.00 0.00 0.036 A ATOM 6 C UNL d 1 35.672 -37.296 -44.509 0.00 0.00 0.036 A ATOM 7 C UNL d 1 35.201 -36.416 -45.464 0.00 0.00 0.117 A ATOM 8 N UNL d 1 35.808 -36.206 -46.651 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 36.927 -36.919 -46.906 0.00 0.00 0.117 A ATOM 10 C UNL d 1 37.477 -37.828 -46.022 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 39.320 -39.705 -42.564 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 38.652 -40.458 -42.381 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 40.080 -40.169 -43.085 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -3.7 1.701 1.753 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 37.418 -39.545 -46.048 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 37.283 -39.634 -43.746 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 37.130 -39.014 -44.979 0.00 0.00 0.265 C ATOM 4 H UNL d 1 37.288 -39.077 -42.894 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 36.591 -37.628 -44.945 0.00 0.00 0.036 A ATOM 6 C UNL d 1 37.374 -36.545 -45.347 0.00 0.00 0.036 A ATOM 7 C UNL d 1 36.818 -35.283 -45.263 0.00 0.00 0.117 A ATOM 8 N UNL d 1 35.566 -35.045 -44.819 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 34.839 -36.114 -44.423 0.00 0.00 0.117 A ATOM 10 C UNL d 1 35.303 -37.415 -44.462 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 37.816 -40.939 -43.691 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 37.066 -41.573 -43.402 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 38.017 -41.219 -44.663 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -3.7 1.688 2.194 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 37.524 -39.486 -46.047 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 37.227 -39.650 -43.763 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 37.149 -38.994 -44.985 0.00 0.00 0.265 C ATOM 4 H UNL d 1 37.159 -39.120 -42.897 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 36.581 -37.621 -44.948 0.00 0.00 0.036 A ATOM 6 C UNL d 1 35.325 -37.379 -44.388 0.00 0.00 0.036 A ATOM 7 C UNL d 1 34.848 -36.083 -44.412 0.00 0.00 0.117 A ATOM 8 N UNL d 1 35.529 -35.045 -44.941 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 36.735 -35.314 -45.488 0.00 0.00 0.117 A ATOM 10 C UNL d 1 37.300 -36.574 -45.521 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 37.782 -40.946 -43.710 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 37.108 -41.557 -43.241 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 37.805 -41.300 -44.679 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -3.6 1.970 4.169 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 34.739 -37.289 -46.199 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 35.560 -36.039 -44.440 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 35.555 -37.135 -45.294 0.00 0.00 0.265 C ATOM 4 H UNL d 1 36.070 -36.082 -43.561 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 36.613 -38.150 -45.050 0.00 0.00 0.036 A ATOM 6 C UNL d 1 36.717 -38.795 -43.816 0.00 0.00 0.036 A ATOM 7 C UNL d 1 37.742 -39.707 -43.651 0.00 0.00 0.117 A ATOM 8 N UNL d 1 38.637 -40.009 -44.614 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 38.519 -39.357 -45.792 0.00 0.00 0.117 A ATOM 10 C UNL d 1 37.535 -38.424 -46.057 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 34.570 -35.045 -44.588 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 34.197 -35.112 -45.539 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 33.777 -35.324 -43.991 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -3.6 1.981 3.943 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 34.747 -37.277 -46.201 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 35.570 -36.033 -44.439 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 35.569 -37.122 -45.302 0.00 0.00 0.265 C ATOM 4 H UNL d 1 36.087 -36.079 -43.564 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 36.640 -38.128 -45.076 0.00 0.00 0.036 A ATOM 6 C UNL d 1 37.555 -38.440 -46.082 0.00 0.00 0.036 A ATOM 7 C UNL d 1 38.507 -39.404 -45.811 0.00 0.00 0.117 A ATOM 8 N UNL d 1 38.599 -40.053 -44.631 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 37.689 -39.739 -43.682 0.00 0.00 0.117 A ATOM 10 C UNL d 1 36.695 -38.795 -43.854 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 34.568 -35.049 -44.569 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 34.059 -35.232 -45.438 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 33.872 -35.233 -43.831 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -3.3 1.549 4.095 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 34.838 -36.919 -44.478 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 35.887 -36.668 -46.519 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 35.807 -37.115 -45.206 0.00 0.00 0.265 C ATOM 4 H UNL d 1 36.791 -36.618 -46.984 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 36.992 -37.859 -44.702 0.00 0.00 0.036 A ATOM 6 C UNL d 1 38.269 -37.595 -45.199 0.00 0.00 0.036 A ATOM 7 C UNL d 1 39.320 -38.343 -44.705 0.00 0.00 0.117 A ATOM 8 N UNL d 1 39.178 -39.306 -43.770 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 37.926 -39.548 -43.320 0.00 0.00 0.117 A ATOM 10 C UNL d 1 36.809 -38.861 -43.753 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 34.816 -35.929 -47.062 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 33.944 -36.346 -46.726 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 34.836 -35.001 -46.612 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -3.2 0.977 1.668 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 36.847 -39.614 -43.677 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 38.989 -38.791 -43.429 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 37.731 -38.831 -44.015 0.00 0.00 0.265 C ATOM 4 H UNL d 1 39.758 -38.326 -43.908 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 37.496 -37.856 -45.113 0.00 0.00 0.036 A ATOM 6 C UNL d 1 36.203 -37.556 -45.542 0.00 0.00 0.036 A ATOM 7 C UNL d 1 36.061 -36.662 -46.585 0.00 0.00 0.117 A ATOM 8 N UNL d 1 37.100 -36.064 -47.205 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 38.342 -36.387 -46.776 0.00 0.00 0.117 A ATOM 10 C UNL d 1 38.592 -37.273 -45.746 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 39.300 -39.704 -42.400 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 40.318 -39.807 -42.369 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 39.071 -39.238 -41.509 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -3.2 2.502 4.146 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 37.022 -36.337 -45.214 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 39.213 -36.642 -45.874 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 38.018 -37.052 -45.296 0.00 0.00 0.265 C ATOM 4 H UNL d 1 40.071 -37.156 -45.683 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 38.000 -38.437 -44.757 0.00 0.00 0.036 A ATOM 6 C UNL d 1 37.043 -39.360 -45.181 0.00 0.00 0.036 A ATOM 7 C UNL d 1 37.070 -40.621 -44.617 0.00 0.00 0.117 A ATOM 8 N UNL d 1 37.969 -41.006 -43.688 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 38.874 -40.084 -43.287 0.00 0.00 0.117 A ATOM 10 C UNL d 1 38.929 -38.796 -43.783 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 39.320 -35.331 -46.382 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 40.313 -35.081 -46.401 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 39.057 -35.376 -47.379 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL