MODEL 1 REMARK VINA RESULT: -2.9 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 -8.110 -3.378 1.992 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -7.108 -3.138 1.950 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -8.628 -3.172 0.609 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -7.260 -3.133 -0.557 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -7.384 -2.178 -1.699 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -5.983 -2.886 0.377 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -6.005 -2.015 0.816 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -7.045 -4.660 -1.004 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -6.791 -5.242 -0.264 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 -8.219 -4.851 2.251 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -6.906 -5.447 2.738 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -6.647 -5.677 3.908 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -6.025 -5.656 1.732 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -5.620 -4.795 1.491 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 2 REMARK VINA RESULT: -2.9 2.761 3.717 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 -8.721 -1.689 0.021 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -9.371 -1.295 -0.675 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -7.775 -2.541 -0.754 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -7.473 -4.079 0.127 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -7.281 -5.301 -0.711 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -6.233 -3.725 1.076 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -5.902 -2.818 0.935 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -8.671 -4.198 1.189 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -9.305 -4.907 0.972 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 -7.897 -0.563 0.571 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -7.764 -0.635 2.085 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -7.741 -1.673 2.726 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -7.720 0.590 2.661 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -8.635 0.856 2.894 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 2.704 4.044 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 -5.887 -2.070 1.051 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -4.872 -1.980 1.208 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -6.179 -3.528 1.153 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -7.440 -3.985 -0.044 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -7.264 -5.303 -0.727 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -8.804 -3.844 0.782 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -8.877 -2.983 1.237 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -7.538 -2.738 -1.050 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -8.235 -2.101 -0.802 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 -6.591 -1.432 2.211 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -7.614 -0.397 1.765 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -8.127 -0.370 0.658 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -7.865 0.530 2.718 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -8.783 0.402 3.040 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 1.932 4.149 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 -6.808 -2.461 2.092 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -6.577 -1.537 2.487 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -7.298 -3.274 3.242 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -6.747 -4.976 3.067 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -6.338 -5.677 4.322 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -7.953 -5.677 2.280 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -7.812 -6.635 2.159 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -5.604 -4.935 1.940 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -5.790 -5.525 1.186 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 -7.988 -2.291 1.183 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -7.778 -2.968 -0.164 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -7.600 -4.166 -0.312 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -7.761 -2.087 -1.191 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -8.240 -2.486 -1.949 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 5 REMARK VINA RESULT: -2.9 2.309 4.256 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 -7.153 -5.127 -0.288 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -6.977 -5.981 -0.840 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -6.189 -5.182 0.849 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -7.045 -4.844 2.393 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -6.652 -5.677 3.570 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -6.835 -3.270 2.597 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -6.212 -2.890 1.948 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -8.608 -4.919 2.034 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -8.882 -4.248 1.380 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 -6.736 -3.950 -1.117 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -7.612 -2.731 -0.865 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -8.469 -2.666 0.002 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -7.374 -1.729 -1.744 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -6.704 -1.128 -1.354 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 6 REMARK VINA RESULT: -2.9 1.915 4.195 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 -8.395 -4.608 1.664 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -9.356 -4.979 1.618 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -7.588 -5.674 2.324 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -6.396 -4.932 3.447 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -6.118 -5.677 4.712 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -5.111 -4.697 2.522 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -5.297 -4.104 1.769 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -6.911 -3.429 3.676 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -6.923 -3.168 4.616 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 -7.871 -4.511 0.263 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -7.218 -3.165 -0.015 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -6.413 -2.625 0.725 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -7.663 -2.598 -1.161 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -8.541 -2.979 -1.375 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 7 REMARK VINA RESULT: -2.9 1.546 1.898 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 -7.356 -2.763 2.792 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -7.497 -1.893 3.328 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -6.732 -2.342 1.505 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -7.502 -3.216 0.136 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -7.696 -2.439 -1.125 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -6.596 -4.526 -0.025 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -6.518 -5.029 0.808 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -8.858 -3.830 0.738 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -9.617 -3.221 0.669 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 -6.316 -3.576 3.502 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -6.681 -5.053 3.558 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -7.400 -5.615 2.749 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -6.155 -5.677 4.637 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -6.638 -5.375 5.436 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 2.857 4.028 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 -8.121 -2.495 3.082 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -8.773 -2.110 2.381 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -7.369 -3.572 2.377 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -7.715 -3.507 0.614 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -7.769 -4.816 -0.104 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -9.064 -2.649 0.531 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -9.065 -2.028 -0.221 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -6.639 -2.478 0.012 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -6.460 -2.624 -0.936 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 -7.110 -1.434 3.399 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -7.384 -0.137 2.652 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -7.848 -0.076 1.525 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -7.012 0.957 3.357 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -6.599 1.598 2.740 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 2.079 2.747 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 -8.642 -3.361 2.375 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -9.608 -3.671 2.559 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -8.679 -2.722 1.029 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -7.452 -3.480 -0.044 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -7.577 -4.952 -0.264 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -7.533 -2.601 -1.380 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -7.493 -3.147 -2.188 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -6.032 -3.029 0.556 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -5.664 -3.672 1.191 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 -8.320 -2.260 3.340 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -7.004 -2.498 4.066 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -6.009 -2.977 3.548 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -7.066 -2.163 5.376 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -6.153 -2.013 5.701 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL