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 42.140 63.672 59.215 0.00 0.00 0.104 N ATOM 2 H UNL d 1 42.387 64.657 59.394 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 42.171 63.515 57.733 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 42.988 64.931 56.985 0.00 0.00 0.264 P ATOM 5 O UNL d 1 42.411 65.433 55.702 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 43.016 66.010 58.166 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 42.813 65.617 59.036 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 44.537 64.519 56.885 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 45.139 65.217 57.205 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 43.255 62.817 59.737 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 44.318 63.635 60.457 0.00 0.00 0.168 C ATOM 12 O UNL d 1 45.133 64.349 59.897 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 44.296 63.451 61.798 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 44.504 64.305 62.232 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 2 REMARK VINA RESULT: -3.0 1.464 1.504 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 43.438 64.706 58.253 0.00 0.00 0.104 N ATOM 2 H UNL d 1 43.965 63.999 57.719 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 42.163 64.900 57.507 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 42.248 66.406 56.529 0.00 0.00 0.264 P ATOM 5 O UNL d 1 41.064 66.712 55.670 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 42.589 67.534 57.613 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 42.245 67.315 58.499 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 43.632 66.304 55.720 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 44.071 67.168 55.604 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 43.052 64.097 59.567 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 44.248 63.918 60.492 0.00 0.00 0.168 C ATOM 12 O UNL d 1 45.408 63.875 60.116 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 43.885 63.763 61.786 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 43.968 62.814 62.020 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 3 REMARK VINA RESULT: -2.9 2.842 4.241 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 45.791 63.151 57.623 0.00 0.00 0.104 N ATOM 2 H UNL d 1 46.030 64.105 57.934 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 44.393 62.920 58.086 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 43.870 64.269 59.153 0.00 0.00 0.264 P ATOM 5 O UNL d 1 42.846 63.941 60.190 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 45.249 64.834 59.739 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 45.304 65.808 59.690 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 43.434 65.449 58.156 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 44.113 65.654 57.486 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 45.726 63.159 56.125 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 46.058 64.525 55.543 0.00 0.00 0.168 C ATOM 12 O UNL d 1 47.160 64.850 55.132 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 45.002 65.372 55.569 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 44.920 65.794 54.688 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 4 REMARK VINA RESULT: -2.9 1.488 2.237 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 43.500 64.739 58.845 0.00 0.00 0.104 N ATOM 2 H UNL d 1 44.384 64.822 58.320 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 42.424 64.705 57.813 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 42.466 66.213 56.836 0.00 0.00 0.264 P ATOM 5 O UNL d 1 42.546 67.497 57.595 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 43.680 65.965 55.823 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 44.141 65.122 55.992 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 41.199 66.113 55.855 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 41.019 66.946 55.378 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 43.479 63.390 59.499 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 43.145 63.474 60.981 0.00 0.00 0.168 C ATOM 12 O UNL d 1 42.011 63.494 61.432 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 44.250 63.573 61.757 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 44.554 62.668 61.981 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 5 REMARK VINA RESULT: -2.8 1.416 1.858 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 43.648 64.477 58.305 0.00 0.00 0.104 N ATOM 2 H UNL d 1 44.116 63.920 57.574 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 42.327 64.859 57.730 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 42.522 66.266 56.628 0.00 0.00 0.264 P ATOM 5 O UNL d 1 43.663 66.206 55.667 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 41.082 66.401 55.940 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 41.109 66.930 55.121 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 42.544 67.553 57.588 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 42.002 67.440 58.391 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 43.343 63.565 59.455 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 44.411 63.629 60.538 0.00 0.00 0.168 C ATOM 12 O UNL d 1 45.605 63.479 60.337 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 43.889 63.825 61.771 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 43.807 62.954 62.215 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 6 REMARK VINA RESULT: -2.8 1.629 1.812 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 43.285 64.874 58.425 0.00 0.00 0.104 N ATOM 2 H UNL d 1 44.267 65.189 58.399 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 43.061 64.160 57.136 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 44.567 64.179 56.155 0.00 0.00 0.264 P ATOM 5 O UNL d 1 44.719 63.088 55.146 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 44.592 65.657 55.542 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 44.329 66.336 56.193 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 45.764 64.250 57.223 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 46.453 64.897 56.982 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 43.167 63.829 59.494 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 44.348 63.854 60.455 0.00 0.00 0.168 C ATOM 12 O UNL d 1 45.517 63.869 60.108 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 43.963 63.810 61.752 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 44.389 64.555 62.227 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 7 REMARK VINA RESULT: -2.8 3.458 4.912 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 41.242 66.895 56.367 0.00 0.00 0.104 N ATOM 2 H UNL d 1 40.213 66.954 56.329 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 41.580 65.524 55.892 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 42.979 64.881 56.821 0.00 0.00 0.264 P ATOM 5 O UNL d 1 42.929 63.433 57.185 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 44.240 65.297 55.927 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 44.723 66.061 56.295 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 43.135 65.865 58.080 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 42.304 66.319 58.316 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 41.794 67.831 55.335 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 42.865 68.750 55.906 0.00 0.00 0.168 C ATOM 12 O UNL d 1 43.571 69.485 55.236 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 42.987 68.633 57.249 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 43.908 68.365 57.455 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 8 REMARK VINA RESULT: -2.8 1.668 3.933 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 42.533 63.634 58.879 0.00 0.00 0.104 N ATOM 2 H UNL d 1 41.832 62.929 59.156 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 43.819 62.890 58.756 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 45.006 63.519 59.951 0.00 0.00 0.264 P ATOM 5 O UNL d 1 46.324 62.817 60.014 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 45.102 65.076 59.595 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 44.303 65.570 59.863 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 44.218 63.553 61.349 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 43.462 64.169 61.346 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 42.196 64.096 57.493 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 42.985 65.334 57.093 0.00 0.00 0.168 C ATOM 12 O UNL d 1 43.700 65.406 56.106 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 42.849 66.347 57.980 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 43.716 66.499 58.413 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 9 REMARK VINA RESULT: -2.8 2.187 2.786 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 45.799 63.660 59.248 0.00 0.00 0.104 N ATOM 2 H UNL d 1 46.732 63.619 59.686 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 45.941 62.954 57.942 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 45.302 63.986 56.616 0.00 0.00 0.264 P ATOM 5 O UNL d 1 46.295 64.843 55.900 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 44.525 62.947 55.678 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 45.133 62.393 55.152 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 44.085 64.806 57.269 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 43.279 64.268 57.380 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 44.869 62.817 60.067 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 43.669 63.607 60.569 0.00 0.00 0.168 C ATOM 12 O UNL d 1 42.744 63.976 59.863 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 43.755 63.902 61.887 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 43.463 64.830 62.016 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL