MODEL 1 REMARK VINA RESULT: -4.8 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 -6.033 -1.262 4.828 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -3.863 -1.647 4.140 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -5.225 -1.470 3.927 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -3.288 -2.074 3.417 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -5.675 -1.554 2.513 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -6.337 -0.486 1.906 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -6.752 -0.644 0.598 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -6.548 -1.768 -0.121 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -5.917 -2.791 0.500 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -5.468 -2.736 1.805 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -3.361 -1.611 5.457 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -2.449 -1.146 5.433 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -3.958 -0.958 5.986 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -4.8 0.173 1.500 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 -6.125 -1.553 4.946 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -3.927 -1.640 4.247 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -5.299 -1.603 4.038 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -3.307 -1.946 3.499 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -5.739 -1.635 2.618 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -5.573 -2.783 1.842 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -5.980 -2.733 0.523 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -6.530 -1.641 -0.049 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -6.664 -0.541 0.724 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -6.284 -0.485 2.051 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -3.430 -1.642 5.567 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -2.448 -1.931 5.532 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -3.388 -0.658 5.871 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -4.8 1.538 1.966 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 -2.988 -2.274 3.143 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -4.399 -1.682 4.871 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -4.112 -1.991 3.547 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -5.266 -1.203 5.104 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -5.265 -1.954 2.609 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -5.166 -2.500 1.329 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -6.268 -2.405 0.501 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -7.429 -1.821 0.865 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -7.488 -1.288 2.106 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -6.442 -1.325 3.008 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -3.354 -1.666 5.817 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -2.475 -1.824 5.317 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -3.275 -0.696 6.158 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -4.4 1.999 4.399 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 -5.704 -3.427 0.601 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -7.026 -1.635 1.208 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -5.975 -2.525 1.389 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -7.372 -1.091 1.996 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -5.172 -2.336 2.626 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -3.801 -2.085 2.558 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -3.112 -1.947 3.748 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -3.692 -2.037 4.963 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -5.019 -2.295 4.995 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -5.797 -2.456 3.865 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -7.854 -1.767 0.074 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -7.304 -1.507 -0.749 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -8.028 -2.775 -0.052 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -4.3 1.998 4.359 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 -5.673 -3.475 0.585 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -6.996 -1.678 1.179 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -5.956 -2.578 1.376 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -7.357 -1.139 1.964 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -5.181 -2.407 2.633 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -5.806 -2.492 3.878 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -5.029 -2.295 5.003 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -3.706 -2.032 4.963 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -3.133 -1.942 3.741 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -3.821 -2.116 2.556 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -7.798 -1.792 0.025 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -8.178 -0.866 -0.187 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -7.160 -1.984 -0.763 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -4.3 1.977 2.467 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 -7.136 -1.652 2.967 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -5.316 -1.922 4.361 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -5.949 -1.927 3.125 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -4.428 -2.405 4.479 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -5.099 -2.301 1.964 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -5.612 -3.071 0.918 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -4.757 -3.404 -0.115 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -3.464 -3.024 -0.168 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -2.993 -2.292 0.867 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -3.762 -1.911 1.950 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -6.061 -1.606 5.517 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -5.582 -2.018 6.322 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -5.966 -0.590 5.664 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -4.3 2.010 2.323 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 -3.812 -1.606 4.711 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -6.064 -2.052 4.474 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -4.764 -1.925 4.003 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -6.844 -2.053 3.819 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -4.571 -2.193 2.553 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -5.605 -2.720 1.778 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -5.346 -2.969 0.444 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -4.157 -2.728 -0.146 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -3.171 -2.231 0.635 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -3.325 -1.952 1.980 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -6.335 -1.786 5.832 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -6.116 -2.630 6.368 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -5.630 -1.103 6.148 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -4.3 2.004 2.319 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 -3.805 -1.539 4.707 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -6.052 -2.016 4.479 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -4.752 -1.891 4.008 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -6.830 -2.046 3.823 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -4.552 -2.206 2.568 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -3.339 -1.928 1.935 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -3.234 -2.221 0.589 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -4.232 -2.763 -0.139 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -5.399 -3.007 0.500 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -5.609 -2.745 1.840 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -6.330 -1.706 5.827 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -7.318 -1.447 5.892 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -6.271 -2.591 6.354 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -4.3 1.570 4.089 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 -7.858 -1.244 2.509 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -7.018 -1.944 0.476 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -6.912 -1.623 1.824 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -6.182 -1.991 -0.102 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -5.555 -1.755 2.417 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -4.425 -1.856 1.604 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -3.198 -2.004 2.223 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -3.037 -2.052 3.562 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -4.153 -1.966 4.321 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -5.425 -1.822 3.802 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -8.266 -1.816 -0.167 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -8.097 -1.461 -1.113 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -8.621 -2.772 -0.322 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL