MODEL 1 REMARK VINA RESULT: -5.1 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 1.750 5.673 2.918 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 2.727 5.641 5.010 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 2.648 5.294 3.667 0.00 0.00 0.265 C ATOM 4 H UNL d 1 3.318 5.102 5.639 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 3.730 4.409 3.161 0.00 0.00 0.036 A ATOM 6 C UNL d 1 3.683 3.029 3.368 0.00 0.00 0.036 A ATOM 7 C UNL d 1 4.737 2.271 2.895 0.00 0.00 0.117 A ATOM 8 N UNL d 1 5.799 2.790 2.245 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 5.822 4.131 2.073 0.00 0.00 0.117 A ATOM 10 C UNL d 1 4.823 4.978 2.512 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 1.722 6.454 5.573 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 0.847 5.923 5.565 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 1.944 6.551 6.575 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -5.1 1.893 2.191 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 3.536 4.884 5.596 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 2.647 5.233 3.494 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 3.664 4.885 4.374 0.00 0.00 0.265 C ATOM 4 H UNL d 1 2.870 5.474 2.530 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 4.960 4.508 3.750 0.00 0.00 0.036 A ATOM 6 C UNL d 1 5.109 4.489 2.363 0.00 0.00 0.036 A ATOM 7 C UNL d 1 6.334 4.103 1.852 0.00 0.00 0.117 A ATOM 8 N UNL d 1 7.386 3.750 2.619 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 7.205 3.765 3.959 0.00 0.00 0.117 A ATOM 10 C UNL d 1 6.021 4.129 4.570 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 1.396 5.631 4.008 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 1.518 5.844 5.001 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 1.177 6.545 3.583 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -5.1 0.045 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 1.750 5.695 2.912 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 2.693 5.675 5.018 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 2.640 5.328 3.674 0.00 0.00 0.265 C ATOM 4 H UNL d 1 3.281 5.144 5.657 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 3.741 4.457 3.187 0.00 0.00 0.036 A ATOM 6 C UNL d 1 4.835 4.996 2.507 0.00 0.00 0.036 A ATOM 7 C UNL d 1 5.808 4.123 2.058 0.00 0.00 0.117 A ATOM 8 N UNL d 1 5.759 2.788 2.245 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 4.680 2.295 2.894 0.00 0.00 0.117 A ATOM 10 C UNL d 1 3.651 3.080 3.377 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 1.669 6.476 5.565 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 1.302 7.071 4.818 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 0.883 5.844 5.786 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -5.1 2.682 2.768 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 3.294 5.307 5.541 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 3.290 4.545 3.362 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 3.790 4.614 4.656 0.00 0.00 0.265 C ATOM 4 H UNL d 1 3.873 4.181 2.611 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 4.997 3.789 4.928 0.00 0.00 0.036 A ATOM 6 C UNL d 1 4.886 2.526 5.512 0.00 0.00 0.036 A ATOM 7 C UNL d 1 6.051 1.828 5.761 0.00 0.00 0.117 A ATOM 8 N UNL d 1 7.282 2.297 5.469 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 7.357 3.529 4.919 0.00 0.00 0.117 A ATOM 10 C UNL d 1 6.254 4.311 4.634 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 2.164 5.320 3.015 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 2.430 6.307 3.080 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 2.001 5.175 2.007 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -5.0 2.674 3.132 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 3.293 5.301 5.590 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 3.307 4.572 3.400 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 3.802 4.629 4.697 0.00 0.00 0.265 C ATOM 4 H UNL d 1 3.897 4.228 2.646 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 5.020 3.819 4.962 0.00 0.00 0.036 A ATOM 6 C UNL d 1 6.291 4.323 4.684 0.00 0.00 0.036 A ATOM 7 C UNL d 1 7.376 3.504 4.929 0.00 0.00 0.117 A ATOM 8 N UNL d 1 7.273 2.253 5.424 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 6.027 1.788 5.668 0.00 0.00 0.117 A ATOM 10 C UNL d 1 4.878 2.523 5.453 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 2.171 5.336 3.061 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 2.470 6.308 2.942 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 1.890 5.046 2.112 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -4.9 2.359 2.469 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 2.527 2.990 3.238 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 3.061 5.215 3.543 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 3.305 3.851 3.640 0.00 0.00 0.265 C ATOM 4 H UNL d 1 3.592 5.868 4.116 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 4.590 3.467 4.282 0.00 0.00 0.036 A ATOM 6 C UNL d 1 4.716 2.258 4.968 0.00 0.00 0.036 A ATOM 7 C UNL d 1 5.931 1.979 5.563 0.00 0.00 0.117 A ATOM 8 N UNL d 1 6.996 2.806 5.513 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 6.837 3.976 4.855 0.00 0.00 0.117 A ATOM 10 C UNL d 1 5.664 4.352 4.231 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 1.851 5.660 2.973 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 1.962 5.657 1.956 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 1.150 4.923 3.148 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -4.8 2.581 4.134 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 6.182 4.437 4.945 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 4.893 2.568 5.363 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 5.090 3.875 4.937 0.00 0.00 0.265 C ATOM 4 H UNL d 1 3.955 2.243 5.587 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 3.876 4.591 4.461 0.00 0.00 0.036 A ATOM 6 C UNL d 1 3.152 5.422 5.317 0.00 0.00 0.036 A ATOM 7 C UNL d 1 2.020 6.033 4.815 0.00 0.00 0.117 A ATOM 8 N UNL d 1 1.583 5.874 3.548 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 2.298 5.051 2.748 0.00 0.00 0.117 A ATOM 10 C UNL d 1 3.440 4.388 3.154 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 5.989 1.831 5.857 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 5.716 1.426 6.757 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 6.100 1.012 5.240 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -4.7 2.490 4.137 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 4.869 2.411 5.146 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 6.200 4.276 4.859 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 4.989 3.594 4.839 0.00 0.00 0.265 C ATOM 4 H UNL d 1 6.297 5.153 4.353 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 3.807 4.387 4.408 0.00 0.00 0.036 A ATOM 6 C UNL d 1 3.296 4.267 3.115 0.00 0.00 0.036 A ATOM 7 C UNL d 1 2.213 5.054 2.775 0.00 0.00 0.117 A ATOM 8 N UNL d 1 1.624 5.923 3.623 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 2.152 6.027 4.864 0.00 0.00 0.117 A ATOM 10 C UNL d 1 3.236 5.290 5.301 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 7.373 3.586 5.228 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 7.283 3.316 6.211 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 7.362 2.687 4.722 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -4.7 2.730 4.141 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 6.337 4.623 5.043 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 6.157 2.338 5.314 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 5.710 3.579 4.880 0.00 0.00 0.265 C ATOM 4 H UNL d 1 5.503 1.563 5.398 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 4.391 3.589 4.195 0.00 0.00 0.036 A ATOM 6 C UNL d 1 3.784 4.790 3.825 0.00 0.00 0.036 A ATOM 7 C UNL d 1 2.545 4.724 3.216 0.00 0.00 0.117 A ATOM 8 N UNL d 1 1.899 3.569 2.958 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 2.507 2.423 3.342 0.00 0.00 0.117 A ATOM 10 C UNL d 1 3.740 2.380 3.962 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 7.386 2.248 6.000 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 7.376 2.940 6.755 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 7.387 1.343 6.494 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL