MODEL 1 REMARK VINA RESULT: -3.7 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 -5.376 -14.472 4.991 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -5.191 -14.176 4.020 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -5.327 -15.962 4.970 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -5.568 -16.558 3.291 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -4.370 -17.137 2.611 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -6.803 -17.567 3.429 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -7.634 -17.110 3.659 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -6.238 -15.332 2.501 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -6.946 -15.612 1.891 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 -4.214 -14.039 5.833 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -2.879 -14.310 5.154 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -1.969 -14.952 5.654 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -2.785 -13.720 3.939 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -3.687 -13.634 3.565 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 2 REMARK VINA RESULT: -3.7 1.768 2.185 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 -3.347 -17.104 3.863 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -3.954 -17.011 4.692 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -4.194 -16.707 2.702 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -5.867 -16.355 3.257 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -6.563 -15.212 2.593 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -6.612 -17.763 3.104 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -5.991 -18.498 2.938 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -5.760 -16.215 4.853 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -5.172 -16.881 5.256 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 -2.274 -16.061 3.960 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -2.722 -14.850 4.765 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -3.046 -14.886 5.941 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -2.768 -13.720 4.021 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -2.243 -13.863 3.206 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 3 REMARK VINA RESULT: -3.6 1.787 2.517 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 -4.546 -17.495 5.414 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -5.169 -17.814 6.172 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -5.154 -16.233 4.903 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -5.781 -16.485 3.237 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -6.293 -15.275 2.527 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -4.572 -17.228 2.495 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -4.803 -17.498 1.585 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -6.858 -17.669 3.368 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -6.952 -18.001 4.280 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 -3.239 -17.097 6.030 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -2.210 -16.692 4.983 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -1.630 -15.618 4.967 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -2.036 -17.640 4.032 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -2.865 -17.713 3.513 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 4 REMARK VINA RESULT: -3.5 1.741 3.990 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 -5.362 -15.994 5.374 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -4.586 -16.673 5.362 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -4.719 -14.655 5.504 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -3.011 -14.740 4.949 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -2.032 -13.869 5.666 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -2.677 -16.305 5.014 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -1.717 -16.480 5.038 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -3.071 -14.487 3.364 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -3.956 -14.647 2.985 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 -6.004 -16.006 4.019 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -5.517 -17.166 3.163 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -4.439 -17.195 2.591 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -6.432 -18.158 3.062 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -7.115 -18.021 3.754 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 5 REMARK VINA RESULT: -3.5 2.332 3.984 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 -5.021 -17.147 3.402 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -4.437 -16.870 2.598 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -4.371 -16.535 4.596 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -2.783 -15.830 4.135 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -1.679 -15.963 5.133 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -2.477 -16.502 2.715 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -3.078 -16.184 2.014 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -3.102 -14.313 3.714 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -2.816 -13.663 4.384 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 -6.347 -16.463 3.265 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -6.289 -15.284 2.304 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -7.207 -14.502 2.118 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -5.115 -15.217 1.634 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -4.742 -16.122 1.572 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 6 REMARK VINA RESULT: -3.5 2.145 4.209 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 -3.705 -17.031 3.971 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -3.661 -16.389 3.165 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -3.031 -16.312 5.090 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -2.875 -14.566 4.690 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -1.630 -13.885 5.156 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -3.099 -14.527 3.105 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -2.975 -13.633 2.733 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -4.229 -13.889 5.226 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -4.454 -14.156 6.137 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 -5.142 -17.160 4.378 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -6.084 -16.513 3.372 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -5.991 -15.360 2.984 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -7.078 -17.345 2.982 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -7.600 -16.898 2.282 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 7 REMARK VINA RESULT: -3.4 1.683 1.923 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 -4.643 -17.045 5.721 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -5.267 -17.157 6.534 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -5.248 -15.958 4.899 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -5.589 -16.562 3.241 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -4.437 -17.158 2.499 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -6.826 -17.555 3.454 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -7.200 -17.871 2.609 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -6.287 -15.332 2.481 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -5.691 -14.569 2.361 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 -3.337 -16.500 6.216 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -2.276 -16.468 5.125 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -1.630 -15.479 4.822 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -2.154 -17.654 4.484 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -1.996 -18.354 5.153 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 8 REMARK VINA RESULT: -3.4 2.302 4.150 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 -4.623 -16.822 3.432 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -4.044 -16.196 2.852 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -4.218 -16.548 4.840 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -3.652 -14.849 4.994 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -4.661 -13.848 5.455 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -2.363 -14.971 5.935 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -2.588 -15.255 6.841 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -2.986 -14.497 3.576 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -2.016 -14.405 3.622 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 -6.046 -16.365 3.321 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -6.215 -15.252 2.297 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -7.252 -14.636 2.113 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -5.094 -15.044 1.567 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -4.330 -14.990 2.181 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 9 REMARK VINA RESULT: -3.4 2.470 2.887 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 -3.638 -17.121 2.817 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -4.363 -17.563 3.403 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -4.287 -15.919 2.220 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -5.904 -15.663 2.962 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -6.898 -14.901 2.148 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -6.367 -17.142 3.361 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -6.885 -17.574 2.655 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -5.608 -15.016 4.402 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -5.892 -15.585 5.142 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 -2.569 -16.596 3.727 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -2.804 -16.990 5.178 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -1.971 -16.885 6.064 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -4.033 -17.521 5.380 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -4.561 -17.399 4.562 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL