MODEL 1 REMARK VINA RESULT: -4.1 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 -2.765 2.369 9.169 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -2.326 3.256 9.461 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -2.350 1.365 10.189 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -0.589 1.517 10.518 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -0.020 0.591 11.543 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 0.072 1.385 9.066 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -0.357 0.697 8.522 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -0.355 3.072 10.841 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -0.802 3.665 10.209 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 -4.249 2.517 9.325 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.794 3.697 8.533 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -5.143 3.640 7.365 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -4.810 4.843 9.253 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -5.142 4.639 10.153 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 2 REMARK VINA RESULT: -4.0 0.410 1.022 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 -2.700 2.159 8.863 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -2.381 3.131 8.996 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -2.408 1.464 10.149 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -0.649 1.552 10.507 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -0.129 0.604 11.538 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 0.031 1.401 9.065 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 0.709 2.083 8.899 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -0.364 3.097 10.840 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -1.171 3.592 11.075 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 -4.195 2.178 8.742 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.754 3.594 8.759 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -5.036 4.210 9.773 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -4.954 4.089 7.515 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -5.850 3.823 7.216 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 3 REMARK VINA RESULT: -4.0 2.460 4.716 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 -3.568 1.133 10.201 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -2.866 1.881 10.091 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -4.683 1.494 9.280 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -4.515 3.205 8.755 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -5.048 3.543 7.401 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -5.183 4.028 9.955 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -5.303 4.972 9.739 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -2.959 3.554 8.949 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -2.367 2.864 8.595 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 -2.981 -0.133 9.652 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -2.002 0.133 8.517 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -1.339 1.151 8.404 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -1.975 -0.870 7.608 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -2.444 -1.644 7.987 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 4 REMARK VINA RESULT: -3.9 1.577 2.000 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 -2.774 1.815 8.615 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -2.430 2.059 9.556 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -2.470 0.366 8.443 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -0.701 0.087 8.606 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -0.284 -1.072 9.450 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -0.195 0.019 7.089 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 0.578 -0.567 6.980 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -0.097 1.495 9.087 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -0.038 2.151 8.367 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 -4.270 1.917 8.631 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.746 3.362 8.677 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -4.906 4.002 9.703 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -5.023 3.857 7.448 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -5.464 4.726 7.556 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 5 REMARK VINA RESULT: -3.9 0.221 1.334 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 -2.765 2.271 9.097 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -2.240 3.134 9.301 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -2.320 1.282 10.119 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -0.597 1.571 10.542 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -0.291 2.847 11.256 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -0.184 0.248 11.343 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 0.031 -0.496 10.748 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 0.211 1.384 9.167 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 0.921 0.718 9.229 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 -4.212 2.534 9.389 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.757 3.704 8.583 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -5.088 3.638 7.410 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -4.795 4.854 9.296 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -5.126 4.649 10.197 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 6 REMARK VINA RESULT: -3.9 1.025 1.025 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 -2.721 1.110 8.277 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -2.239 2.020 8.220 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -2.201 0.460 9.514 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -0.787 1.377 10.139 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -0.243 0.944 11.462 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 0.265 1.304 8.935 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 0.344 2.151 8.456 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -1.230 2.919 10.090 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -0.612 3.509 10.562 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 -4.174 1.374 8.536 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.530 2.843 8.362 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -5.183 3.288 7.432 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -4.003 3.624 9.334 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -3.619 4.423 8.914 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 7 REMARK VINA RESULT: -3.8 1.929 4.583 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 -2.520 1.730 8.548 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -2.461 1.290 7.617 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -3.973 1.955 8.791 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -4.301 3.715 8.953 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -5.183 4.128 10.086 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -2.838 4.365 8.981 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -2.834 5.288 8.664 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -4.834 4.179 7.510 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -4.994 3.431 6.904 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 -2.091 0.715 9.564 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -1.540 1.362 10.826 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -1.712 0.929 11.954 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -0.868 2.509 10.571 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -0.280 2.700 11.333 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 8 REMARK VINA RESULT: -3.8 3.204 4.841 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 -0.482 1.817 9.710 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -0.903 2.160 8.833 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -1.590 1.152 10.452 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 -3.038 1.015 9.396 0.00 0.00 0.264 P ATOM 5 O UNL d 1 -4.366 1.183 10.060 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 -2.745 2.068 8.226 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 -2.803 1.665 7.338 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 -2.867 -0.383 8.625 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 -3.659 -0.638 8.115 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 0.485 0.726 9.359 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 0.601 0.523 7.855 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -0.347 0.511 7.087 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 1.877 0.308 7.457 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 1.899 -0.511 6.917 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 9 REMARK VINA RESULT: -3.8 2.237 2.720 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 -1.871 0.006 7.912 0.00 0.00 0.104 N ATOM 2 H UNL d 1 -1.364 0.809 7.512 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 -0.879 -0.705 8.769 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 0.733 0.076 8.615 0.00 0.00 0.264 P ATOM 5 O UNL d 1 1.911 -0.738 9.040 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 0.771 0.551 7.087 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 0.670 1.517 6.993 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 0.597 1.478 9.387 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 1.267 1.596 10.085 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 -2.910 0.540 8.852 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 -3.005 2.058 8.800 0.00 0.00 0.168 C ATOM 12 O UNL d 1 -3.840 2.675 8.158 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 -2.027 2.665 9.513 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 -1.955 2.217 10.383 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL