MODEL 1 REMARK VINA RESULT: -3.4 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 13.733 43.909 28.315 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 14.470 42.028 27.198 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 14.337 43.399 27.374 0.00 0.00 0.265 C ATOM 4 H UNL d 1 14.736 41.656 26.289 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 14.973 44.250 26.334 0.00 0.00 0.036 A ATOM 6 C UNL d 1 14.386 45.451 25.934 0.00 0.00 0.036 A ATOM 7 C UNL d 1 15.019 46.178 24.943 0.00 0.00 0.117 A ATOM 8 N UNL d 1 16.167 45.792 24.350 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 16.703 44.616 24.750 0.00 0.00 0.117 A ATOM 10 C UNL d 1 16.148 43.813 25.727 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 13.869 41.151 28.125 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 13.696 40.261 27.651 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 14.589 40.922 28.828 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -3.4 1.319 1.356 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 16.520 42.789 27.201 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 14.238 42.487 27.014 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 15.436 43.136 26.739 0.00 0.00 0.265 C ATOM 4 H UNL d 1 13.353 42.956 26.834 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 15.341 44.313 25.835 0.00 0.00 0.036 A ATOM 6 C UNL d 1 14.473 45.368 26.121 0.00 0.00 0.036 A ATOM 7 C UNL d 1 14.417 46.417 25.223 0.00 0.00 0.117 A ATOM 8 N UNL d 1 15.155 46.477 24.096 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 15.976 45.433 23.840 0.00 0.00 0.117 A ATOM 10 C UNL d 1 16.101 44.334 24.668 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 14.239 41.379 27.886 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 13.785 41.665 28.758 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 13.591 40.684 27.485 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -3.4 0.444 1.552 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 13.769 43.783 28.334 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 14.299 41.784 27.307 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 14.334 43.167 27.434 0.00 0.00 0.265 C ATOM 4 H UNL d 1 14.547 41.349 26.421 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 15.106 43.894 26.391 0.00 0.00 0.036 A ATOM 6 C UNL d 1 16.251 43.331 25.824 0.00 0.00 0.036 A ATOM 7 C UNL d 1 16.934 44.074 24.881 0.00 0.00 0.117 A ATOM 8 N UNL d 1 16.553 45.304 24.478 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 15.448 45.828 25.057 0.00 0.00 0.117 A ATOM 10 C UNL d 1 14.698 45.171 26.013 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 13.563 41.025 28.240 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 12.738 40.653 27.761 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 14.125 40.187 28.452 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -2.9 1.908 4.306 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 16.338 45.136 26.398 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 14.648 45.345 24.840 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 15.364 44.665 25.817 0.00 0.00 0.265 C ATOM 4 H UNL d 1 14.034 44.832 24.212 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 14.886 43.293 26.133 0.00 0.00 0.036 A ATOM 6 C UNL d 1 15.008 42.259 25.203 0.00 0.00 0.036 A ATOM 7 C UNL d 1 14.517 41.016 25.554 0.00 0.00 0.117 A ATOM 8 N UNL d 1 13.935 40.750 26.741 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 13.818 41.776 27.615 0.00 0.00 0.117 A ATOM 10 C UNL d 1 14.270 43.056 27.360 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 15.056 46.641 24.463 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 15.881 46.885 25.018 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 15.419 46.570 23.500 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -2.9 1.899 4.178 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 16.358 45.109 26.375 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 14.606 45.372 24.896 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 15.341 44.672 25.844 0.00 0.00 0.265 C ATOM 4 H UNL d 1 13.945 44.878 24.300 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 14.829 43.320 26.192 0.00 0.00 0.036 A ATOM 6 C UNL d 1 14.273 43.065 27.446 0.00 0.00 0.036 A ATOM 7 C UNL d 1 13.843 41.779 27.710 0.00 0.00 0.117 A ATOM 8 N UNL d 1 13.926 40.765 26.823 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 14.483 41.041 25.622 0.00 0.00 0.117 A ATOM 10 C UNL d 1 14.949 42.290 25.262 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 15.043 46.650 24.490 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 15.836 46.913 25.081 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 15.459 46.538 23.553 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -2.7 2.672 2.902 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 14.749 40.709 26.236 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 14.408 41.686 24.173 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 14.953 41.629 25.449 0.00 0.00 0.265 C ATOM 4 H UNL d 1 14.384 42.571 23.670 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 15.818 42.776 25.836 0.00 0.00 0.036 A ATOM 6 C UNL d 1 15.840 43.245 27.150 0.00 0.00 0.036 A ATOM 7 C UNL d 1 16.646 44.332 27.432 0.00 0.00 0.117 A ATOM 8 N UNL d 1 17.410 44.955 26.511 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 17.355 44.486 25.244 0.00 0.00 0.117 A ATOM 10 C UNL d 1 16.578 43.411 24.857 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 13.553 40.651 23.741 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 12.590 40.934 23.944 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 13.596 40.640 22.711 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -2.3 2.144 2.577 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 16.862 42.894 26.580 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 15.148 41.953 25.353 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 15.764 42.992 26.038 0.00 0.00 0.265 C ATOM 4 H UNL d 1 14.151 41.994 25.157 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 15.006 44.270 26.093 0.00 0.00 0.036 A ATOM 6 C UNL d 1 14.254 44.610 27.218 0.00 0.00 0.036 A ATOM 7 C UNL d 1 13.553 45.800 27.189 0.00 0.00 0.117 A ATOM 8 N UNL d 1 13.561 46.647 26.139 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 14.288 46.283 25.058 0.00 0.00 0.117 A ATOM 10 C UNL d 1 15.018 45.113 24.984 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 15.790 40.699 25.280 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 15.876 40.334 26.233 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 15.127 40.051 24.827 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -2.2 2.325 2.725 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 15.351 42.644 27.086 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 16.911 44.345 27.116 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 15.741 43.736 26.680 0.00 0.00 0.265 C ATOM 4 H UNL d 1 17.324 45.099 26.571 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 14.961 44.486 25.661 0.00 0.00 0.036 A ATOM 6 C UNL d 1 14.238 43.814 24.674 0.00 0.00 0.036 A ATOM 7 C UNL d 1 13.558 44.575 23.743 0.00 0.00 0.117 A ATOM 8 N UNL d 1 13.553 45.925 23.740 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 14.275 46.546 24.700 0.00 0.00 0.117 A ATOM 10 C UNL d 1 14.993 45.878 25.673 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 17.723 43.684 28.060 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 18.684 44.012 27.933 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 17.458 44.048 28.988 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -2.1 2.406 2.659 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 15.859 42.400 26.603 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 16.953 44.331 27.239 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 16.024 43.612 26.497 0.00 0.00 0.265 C ATOM 4 H UNL d 1 17.237 45.259 26.935 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 15.218 44.403 25.529 0.00 0.00 0.036 A ATOM 6 C UNL d 1 15.338 45.791 25.462 0.00 0.00 0.036 A ATOM 7 C UNL d 1 14.538 46.463 24.558 0.00 0.00 0.117 A ATOM 8 N UNL d 1 13.656 45.852 23.740 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 13.553 44.507 23.840 0.00 0.00 0.117 A ATOM 10 C UNL d 1 14.302 43.743 24.713 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 17.777 43.649 28.158 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 18.697 44.098 28.148 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 17.411 43.857 29.099 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL