MODEL 1 REMARK VINA RESULT: -3.9 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 -8.124 -1.822 3.387 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -7.549 0.310 2.715 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -7.663 -1.063 2.539 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -6.931 0.850 2.113 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -7.179 -1.591 1.236 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -8.077 -1.978 0.240 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -7.557 -2.485 -0.935 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -6.235 -2.621 -1.170 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -5.391 -2.252 -0.181 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -5.809 -1.739 1.032 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -7.960 0.885 3.936 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -8.127 0.125 4.601 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -7.140 1.377 4.323 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -3.9 0.829 1.597 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 -7.584 -1.694 3.702 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -7.927 0.510 3.108 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -7.580 -0.810 2.849 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -7.657 1.244 2.456 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -7.181 -1.112 1.449 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -5.993 -1.790 1.172 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -5.673 -2.013 -0.153 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -6.445 -1.617 -1.186 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -7.582 -0.950 -0.885 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -7.990 -0.671 0.405 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -8.288 0.885 4.418 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -8.400 0.030 4.970 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -7.463 1.342 4.836 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -3.8 1.949 2.259 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 -8.305 -0.177 0.117 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -7.511 -0.785 2.197 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -7.859 -1.033 0.875 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -7.405 -1.560 2.848 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -7.666 -2.431 0.407 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -8.117 -3.511 1.167 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -7.879 -4.783 0.683 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -7.243 -5.034 -0.480 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -6.805 -3.967 -1.186 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -6.986 -2.657 -0.788 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -7.693 0.509 2.727 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -7.116 0.588 3.569 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -7.253 1.166 2.064 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -3.8 1.966 2.375 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 -8.207 -0.194 0.099 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -7.400 -0.786 2.179 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -7.754 -1.044 0.861 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -7.288 -1.556 2.835 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -7.561 -2.445 0.401 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -6.923 -2.721 -0.809 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -6.803 -4.044 -1.186 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -7.262 -5.077 -0.449 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -7.888 -4.776 0.711 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -8.066 -3.487 1.175 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -7.581 0.512 2.701 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -6.776 1.079 2.420 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -8.371 0.932 2.187 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -3.6 1.914 4.413 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 -5.402 -1.713 0.568 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -7.562 -2.382 0.106 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -6.573 -1.841 0.917 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -8.434 -2.709 0.518 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -7.008 -1.415 2.273 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -6.984 -2.307 3.346 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -7.429 -1.852 4.573 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -7.878 -0.597 4.787 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -7.902 0.238 3.724 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -7.486 -0.120 2.456 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -7.224 -2.837 -1.185 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -6.949 -3.820 -1.110 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -8.099 -2.866 -1.730 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -3.6 1.896 4.364 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 -5.469 -1.713 0.513 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -7.589 -2.525 0.096 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -6.629 -1.891 0.875 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -8.438 -2.883 0.528 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -7.083 -1.430 2.214 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -7.498 -0.113 2.416 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -7.880 0.252 3.692 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -7.877 -0.591 4.745 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -7.455 -1.856 4.520 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -7.047 -2.321 3.284 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -7.230 -3.018 -1.175 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -6.424 -3.638 -1.056 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -7.988 -3.652 -1.474 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -3.5 2.001 4.418 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 -6.946 -1.332 -0.174 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -5.066 -2.317 0.734 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -6.294 -1.672 0.810 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -4.452 -2.336 1.545 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -6.796 -1.395 2.182 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -6.722 -2.365 3.182 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -7.233 -2.048 4.426 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -7.792 -0.857 4.723 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -7.863 0.057 3.729 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -7.387 -0.163 2.450 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -4.507 -2.589 -0.532 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -4.863 -3.497 -0.844 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -4.927 -1.918 -1.193 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -3.5 2.032 4.423 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 -6.616 -1.357 -0.037 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -5.224 -2.803 1.104 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -6.230 -1.849 1.021 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -4.763 -2.979 1.994 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -6.834 -1.430 2.313 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -7.371 -0.152 2.473 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -7.891 0.178 3.710 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -7.909 -0.666 4.763 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -7.368 -1.892 4.580 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -6.818 -2.318 3.387 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -4.581 -3.232 -0.076 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -4.318 -2.399 -0.611 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -3.676 -3.638 0.209 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -3.5 1.686 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 -7.634 -1.661 4.785 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -7.695 0.028 3.213 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -7.329 -1.229 3.676 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -7.206 0.439 2.420 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -6.517 -2.053 2.742 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -6.021 -3.298 3.130 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -5.251 -3.996 2.220 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -4.959 -3.542 0.983 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -5.441 -2.326 0.643 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -6.215 -1.546 1.480 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -8.441 0.882 4.051 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -9.081 1.421 3.461 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -9.066 0.280 4.609 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL