MODEL 1 REMARK VINA RESULT: 5.7 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 24.969 -4.130 0.678 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 24.228 -3.718 -1.469 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 24.056 -4.092 -0.142 0.00 0.00 0.265 C ATOM 4 H UNL d 1 23.519 -3.955 -2.160 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 22.671 -4.464 0.251 0.00 0.00 0.036 A ATOM 6 C UNL d 1 22.290 -4.493 1.593 0.00 0.00 0.036 A ATOM 7 C UNL d 1 20.995 -4.875 1.886 0.00 0.00 0.117 A ATOM 8 N UNL d 1 20.085 -5.214 0.950 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 20.489 -5.190 -0.340 0.00 0.00 0.117 A ATOM 10 C UNL d 1 21.761 -4.829 -0.739 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 25.518 -3.379 -1.928 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 26.015 -4.249 -2.141 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 25.398 -2.931 -2.850 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: 5.7 0.094 1.495 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 24.994 -4.134 0.667 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 24.270 -3.707 -1.483 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 24.086 -4.084 -0.158 0.00 0.00 0.265 C ATOM 4 H UNL d 1 23.562 -3.933 -2.178 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 22.695 -4.443 0.225 0.00 0.00 0.036 A ATOM 6 C UNL d 1 21.750 -4.785 -0.742 0.00 0.00 0.036 A ATOM 7 C UNL d 1 20.469 -5.080 -0.316 0.00 0.00 0.117 A ATOM 8 N UNL d 1 20.089 -5.060 0.978 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 21.024 -4.710 1.891 0.00 0.00 0.117 A ATOM 10 C UNL d 1 22.329 -4.391 1.568 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 25.566 -3.380 -1.933 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 26.220 -3.565 -1.168 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 25.818 -4.079 -2.649 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: 6.6 3.254 4.400 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 21.008 -8.210 2.909 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 23.145 -7.409 3.256 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 21.866 -7.352 2.717 0.00 0.00 0.265 C ATOM 4 H UNL d 1 23.887 -6.834 2.862 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 21.575 -6.172 1.862 0.00 0.00 0.036 A ATOM 6 C UNL d 1 20.278 -5.910 1.417 0.00 0.00 0.036 A ATOM 7 C UNL d 1 20.085 -4.811 0.603 0.00 0.00 0.117 A ATOM 8 N UNL d 1 21.077 -3.980 0.222 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 22.325 -4.268 0.657 0.00 0.00 0.117 A ATOM 10 C UNL d 1 22.625 -5.345 1.468 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 23.509 -8.512 4.054 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 22.690 -9.120 4.142 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 24.175 -9.073 3.501 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: 6.6 2.862 4.829 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 22.414 -7.890 3.384 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 20.292 -8.173 2.519 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 21.493 -7.492 2.674 0.00 0.00 0.265 C ATOM 4 H UNL d 1 19.478 -7.688 2.148 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 21.615 -6.214 1.924 0.00 0.00 0.036 A ATOM 6 C UNL d 1 20.509 -5.647 1.290 0.00 0.00 0.036 A ATOM 7 C UNL d 1 20.701 -4.473 0.588 0.00 0.00 0.117 A ATOM 8 N UNL d 1 21.893 -3.848 0.487 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 22.948 -4.430 1.101 0.00 0.00 0.117 A ATOM 10 C UNL d 1 22.864 -5.605 1.822 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 20.087 -9.379 3.221 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 20.301 -9.208 4.207 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 19.071 -9.558 3.215 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: 6.7 2.857 4.719 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 22.416 -7.889 3.379 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 20.304 -8.176 2.493 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 21.506 -7.498 2.652 0.00 0.00 0.265 C ATOM 4 H UNL d 1 19.497 -7.693 2.105 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 21.643 -6.233 1.883 0.00 0.00 0.036 A ATOM 6 C UNL d 1 22.874 -5.585 1.782 0.00 0.00 0.036 A ATOM 7 C UNL d 1 22.922 -4.399 1.076 0.00 0.00 0.117 A ATOM 8 N UNL d 1 21.849 -3.841 0.478 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 20.667 -4.485 0.607 0.00 0.00 0.117 A ATOM 10 C UNL d 1 20.511 -5.672 1.296 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 20.085 -9.370 3.211 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 19.685 -9.121 4.120 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 19.320 -9.869 2.733 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: 6.8 3.236 4.360 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 20.915 -8.186 2.794 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 23.046 -7.431 3.258 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 21.797 -7.342 2.658 0.00 0.00 0.265 C ATOM 4 H UNL d 1 23.818 -6.864 2.911 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 21.570 -6.142 1.809 0.00 0.00 0.036 A ATOM 6 C UNL d 1 22.641 -5.374 1.352 0.00 0.00 0.036 A ATOM 7 C UNL d 1 22.355 -4.258 0.591 0.00 0.00 0.117 A ATOM 8 N UNL d 1 21.102 -3.876 0.264 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 20.085 -4.633 0.734 0.00 0.00 0.117 A ATOM 10 C UNL d 1 20.264 -5.764 1.507 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 23.351 -8.554 4.055 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 22.527 -9.161 4.070 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 24.054 -9.103 3.539 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: 7.3 2.785 3.886 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 22.151 -4.173 1.092 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 20.371 -5.284 0.130 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 21.400 -5.144 1.053 0.00 0.00 0.265 C ATOM 4 H UNL d 1 19.959 -6.200 -0.036 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 21.561 -6.263 2.018 0.00 0.00 0.036 A ATOM 6 C UNL d 1 22.695 -6.355 2.826 0.00 0.00 0.036 A ATOM 7 C UNL d 1 22.790 -7.437 3.680 0.00 0.00 0.117 A ATOM 8 N UNL d 1 21.849 -8.399 3.778 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 20.769 -8.288 2.972 0.00 0.00 0.117 A ATOM 10 C UNL d 1 20.581 -7.251 2.079 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 20.172 -4.279 -0.839 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 20.194 -3.374 -0.362 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 21.015 -4.267 -1.433 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: 7.4 2.801 4.054 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 22.104 -4.162 1.175 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 20.369 -5.271 0.132 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 21.376 -5.146 1.081 0.00 0.00 0.265 C ATOM 4 H UNL d 1 19.981 -6.188 -0.079 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 21.543 -6.300 2.004 0.00 0.00 0.036 A ATOM 6 C UNL d 1 20.561 -7.287 2.103 0.00 0.00 0.036 A ATOM 7 C UNL d 1 20.770 -8.316 3.001 0.00 0.00 0.117 A ATOM 8 N UNL d 1 21.868 -8.419 3.778 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 22.794 -7.439 3.669 0.00 0.00 0.117 A ATOM 10 C UNL d 1 22.678 -6.366 2.807 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 20.167 -4.232 -0.800 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 21.046 -3.717 -0.892 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 20.043 -4.678 -1.721 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: 7.6 2.040 4.351 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 20.378 -4.690 1.520 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 21.846 -6.446 1.817 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 21.442 -5.242 1.254 0.00 0.00 0.265 C ATOM 4 H UNL d 1 22.588 -6.988 1.378 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 22.385 -4.635 0.277 0.00 0.00 0.036 A ATOM 6 C UNL d 1 22.197 -4.798 -1.096 0.00 0.00 0.036 A ATOM 7 C UNL d 1 23.128 -4.230 -1.945 0.00 0.00 0.117 A ATOM 8 N UNL d 1 24.198 -3.527 -1.519 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 24.360 -3.400 -0.183 0.00 0.00 0.117 A ATOM 10 C UNL d 1 23.491 -3.934 0.750 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 20.994 -7.101 2.730 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 20.365 -7.706 2.196 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 21.580 -7.762 3.263 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL