MODEL 1 REMARK VINA RESULT: -3.1 0.000 0.000 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: P_1 and O_2 REMARK 2 A between atoms: P_1 and O_3 REMARK 3 A between atoms: P_1 and C_8 REMARK 4 A between atoms: O_5 and C_10 REMARK 5 A between atoms: N_7 and C_8 REMARK 6 A between atoms: N_7 and C_9 REMARK 7 A between atoms: C_9 and C_10 ROOT ATOM 1 N UNL d 1 14.321 44.014 27.646 0.00 0.00 0.104 N ATOM 2 H UNL d 1 15.018 43.473 28.181 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 14.999 44.388 26.372 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 16.717 43.860 26.414 0.00 0.00 0.264 P ATOM 5 O UNL d 1 17.490 44.205 27.645 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 16.631 42.292 26.103 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 17.464 41.826 26.305 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 17.364 44.426 25.058 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 18.287 44.721 25.170 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 13.214 43.080 27.258 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 13.531 41.634 27.614 0.00 0.00 0.168 C ATOM 12 O UNL d 1 14.165 40.873 26.901 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 12.991 41.259 28.797 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 12.056 41.556 28.818 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 2 REMARK VINA RESULT: -3.1 0.187 1.405 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: P_1 and O_2 REMARK 2 A between atoms: P_1 and O_3 REMARK 3 A between atoms: P_1 and C_8 REMARK 4 A between atoms: O_5 and C_10 REMARK 5 A between atoms: N_7 and C_8 REMARK 6 A between atoms: N_7 and C_9 REMARK 7 A between atoms: C_9 and C_10 ROOT ATOM 1 N UNL d 1 14.383 43.880 27.622 0.00 0.00 0.104 N ATOM 2 H UNL d 1 15.130 43.295 28.027 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 14.894 44.312 26.290 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 16.623 43.851 26.118 0.00 0.00 0.264 P ATOM 5 O UNL d 1 17.372 44.481 24.989 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 17.233 44.153 27.567 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 18.208 44.105 27.579 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 16.630 42.246 26.090 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 17.025 41.880 25.276 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 13.208 42.993 27.338 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 13.537 41.521 27.544 0.00 0.00 0.168 C ATOM 12 O UNL d 1 14.176 40.842 26.757 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 13.001 41.023 28.682 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 13.676 40.466 29.126 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 3 REMARK VINA RESULT: -3.1 1.889 4.108 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: P_1 and O_2 REMARK 2 A between atoms: P_1 and O_3 REMARK 3 A between atoms: P_1 and C_8 REMARK 4 A between atoms: O_5 and C_10 REMARK 5 A between atoms: N_7 and C_8 REMARK 6 A between atoms: N_7 and C_9 REMARK 7 A between atoms: C_9 and C_10 ROOT ATOM 1 N UNL d 1 13.961 43.198 27.259 0.00 0.00 0.104 N ATOM 2 H UNL d 1 13.186 43.574 27.826 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 13.324 42.638 26.034 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 13.801 40.917 25.827 0.00 0.00 0.264 P ATOM 5 O UNL d 1 12.992 40.111 24.864 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 15.360 41.004 25.472 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 15.584 41.812 24.972 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 13.840 40.310 27.313 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 13.299 40.816 27.947 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 14.793 44.355 26.792 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 16.282 44.110 26.991 0.00 0.00 0.168 C ATOM 12 O UNL d 1 17.144 44.964 26.861 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 16.561 42.819 27.286 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 15.714 42.333 27.383 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 4 REMARK VINA RESULT: -3.0 1.785 2.229 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: P_1 and O_2 REMARK 2 A between atoms: P_1 and O_3 REMARK 3 A between atoms: P_1 and C_8 REMARK 4 A between atoms: O_5 and C_10 REMARK 5 A between atoms: N_7 and C_8 REMARK 6 A between atoms: N_7 and C_9 REMARK 7 A between atoms: C_9 and C_10 ROOT ATOM 1 N UNL d 1 15.176 41.290 25.829 0.00 0.00 0.104 N ATOM 2 H UNL d 1 15.296 40.451 25.241 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 15.438 42.449 24.929 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 16.457 43.664 25.776 0.00 0.00 0.264 P ATOM 5 O UNL d 1 17.597 44.237 24.999 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 15.394 44.746 26.289 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 14.591 44.772 25.734 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 16.893 42.961 27.152 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 17.435 42.161 27.017 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 13.727 41.386 26.202 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 13.532 41.870 27.632 0.00 0.00 0.168 C ATOM 12 O UNL d 1 13.862 42.973 28.037 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 12.991 40.922 28.433 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 13.720 40.400 28.832 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 5 REMARK VINA RESULT: -3.0 2.044 4.330 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: P_1 and O_2 REMARK 2 A between atoms: P_1 and O_3 REMARK 3 A between atoms: P_1 and C_8 REMARK 4 A between atoms: O_5 and C_10 REMARK 5 A between atoms: N_7 and C_8 REMARK 6 A between atoms: N_7 and C_9 REMARK 7 A between atoms: C_9 and C_10 ROOT ATOM 1 N UNL d 1 16.324 43.077 27.310 0.00 0.00 0.104 N ATOM 2 H UNL d 1 16.643 42.845 28.262 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 14.835 43.081 27.377 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 14.171 41.800 26.305 0.00 0.00 0.264 P ATOM 5 O UNL d 1 12.991 42.175 25.469 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 15.447 41.316 25.470 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 16.155 41.988 25.448 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 13.914 40.539 27.266 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 13.410 40.767 28.069 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 16.722 44.495 27.025 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 16.256 44.958 25.653 0.00 0.00 0.168 C ATOM 12 O UNL d 1 15.558 45.940 25.458 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 16.662 44.133 24.660 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 16.348 43.226 24.863 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 6 REMARK VINA RESULT: -3.0 2.107 2.595 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: P_1 and O_2 REMARK 2 A between atoms: P_1 and O_3 REMARK 3 A between atoms: P_1 and C_8 REMARK 4 A between atoms: O_5 and C_10 REMARK 5 A between atoms: N_7 and C_8 REMARK 6 A between atoms: N_7 and C_9 REMARK 7 A between atoms: C_9 and C_10 ROOT ATOM 1 N UNL d 1 16.218 41.905 25.663 0.00 0.00 0.104 N ATOM 2 H UNL d 1 17.054 41.476 25.238 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 16.157 43.289 25.112 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 16.158 44.484 26.456 0.00 0.00 0.264 P ATOM 5 O UNL d 1 17.431 44.619 27.227 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 15.662 45.834 25.753 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 16.352 46.237 25.192 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 14.887 44.102 27.359 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 15.128 43.841 28.268 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 15.012 41.199 25.121 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 14.001 40.870 26.210 0.00 0.00 0.168 C ATOM 12 O UNL d 1 14.099 41.230 27.372 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 12.991 40.088 25.763 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 12.150 40.419 26.144 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 7 REMARK VINA RESULT: -3.0 2.182 2.515 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: P_1 and O_2 REMARK 2 A between atoms: P_1 and O_3 REMARK 3 A between atoms: P_1 and C_8 REMARK 4 A between atoms: O_5 and C_10 REMARK 5 A between atoms: N_7 and C_8 REMARK 6 A between atoms: N_7 and C_9 REMARK 7 A between atoms: C_9 and C_10 ROOT ATOM 1 N UNL d 1 16.217 41.896 25.800 0.00 0.00 0.104 N ATOM 2 H UNL d 1 17.120 41.416 25.666 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 16.363 43.216 25.122 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 16.019 44.543 26.285 0.00 0.00 0.264 P ATOM 5 O UNL d 1 15.547 45.835 25.702 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 15.001 43.873 27.323 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 14.303 43.354 26.878 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 17.349 44.677 27.176 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 18.049 45.197 26.740 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 15.179 41.150 25.016 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 13.998 40.731 25.880 0.00 0.00 0.168 C ATOM 12 O UNL d 1 12.992 40.187 25.455 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 14.159 41.072 27.180 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 13.371 40.767 27.680 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 8 REMARK VINA RESULT: -2.9 2.666 3.505 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: P_1 and O_2 REMARK 2 A between atoms: P_1 and O_3 REMARK 3 A between atoms: P_1 and C_8 REMARK 4 A between atoms: O_5 and C_10 REMARK 5 A between atoms: N_7 and C_8 REMARK 6 A between atoms: N_7 and C_9 REMARK 7 A between atoms: C_9 and C_10 ROOT ATOM 1 N UNL d 1 14.106 41.156 27.730 0.00 0.00 0.104 N ATOM 2 H UNL d 1 14.932 41.765 27.624 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 13.000 42.056 28.163 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 13.485 43.773 27.943 0.00 0.00 0.264 P ATOM 5 O UNL d 1 13.048 44.731 29.002 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 15.071 43.688 27.741 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 15.558 44.264 28.360 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 12.991 44.164 26.466 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 12.286 44.839 26.465 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 13.720 40.665 26.367 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 14.683 41.143 25.290 0.00 0.00 0.168 C ATOM 12 O UNL d 1 14.457 41.090 24.092 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 15.852 41.596 25.801 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 15.819 41.504 26.777 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 9 REMARK VINA RESULT: -2.9 2.514 4.283 REMARK 7 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: P_1 and O_2 REMARK 2 A between atoms: P_1 and O_3 REMARK 3 A between atoms: P_1 and C_8 REMARK 4 A between atoms: O_5 and C_10 REMARK 5 A between atoms: N_7 and C_8 REMARK 6 A between atoms: N_7 and C_9 REMARK 7 A between atoms: C_9 and C_10 ROOT ATOM 1 N UNL d 1 16.717 42.307 25.780 0.00 0.00 0.104 N ATOM 2 H UNL d 1 16.555 42.464 26.787 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 15.518 41.568 25.294 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 14.154 41.790 26.444 0.00 0.00 0.264 P ATOM 5 O UNL d 1 12.991 42.589 25.952 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 13.791 40.293 26.883 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 14.533 39.674 26.744 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 14.823 42.368 27.784 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 14.588 43.299 27.956 0.00 0.00 0.220 HD ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 10 ATOM 10 C UNL d 1 16.679 43.640 25.095 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 16.406 44.778 26.068 0.00 0.00 0.168 C ATOM 12 O UNL d 1 15.803 45.800 25.781 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 16.948 44.560 27.289 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 16.255 44.712 27.967 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL