MODEL 1 REMARK VINA RESULT: -3.4 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 19.732 -30.324 -0.463 0.00 0.00 0.104 N ATOM 2 H UNL d 1 19.500 -29.489 0.096 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 19.618 -31.477 0.475 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 20.782 -31.279 1.831 0.00 0.00 0.264 P ATOM 5 O UNL d 1 20.228 -30.753 3.114 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 21.465 -32.722 1.947 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 21.792 -32.909 2.847 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 21.983 -30.399 1.230 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 21.832 -29.439 1.314 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 18.642 -30.515 -1.475 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 17.424 -29.651 -1.179 0.00 0.00 0.168 C ATOM 12 O UNL d 1 17.390 -28.439 -1.316 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 16.383 -30.369 -0.696 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 15.663 -30.356 -1.362 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 2 REMARK VINA RESULT: -3.3 1.746 2.622 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 19.056 -30.390 -1.515 0.00 0.00 0.104 N ATOM 2 H UNL d 1 19.804 -29.798 -1.908 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 19.531 -30.782 -0.157 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 21.200 -30.169 0.108 0.00 0.00 0.264 P ATOM 5 O UNL d 1 22.186 -30.426 -0.985 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 20.977 -28.621 0.449 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 20.864 -28.463 1.406 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 21.642 -30.756 1.536 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 21.713 -30.070 2.225 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 17.854 -29.523 -1.291 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 17.410 -28.815 -2.563 0.00 0.00 0.168 C ATOM 12 O UNL d 1 17.480 -29.300 -3.681 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 16.967 -27.558 -2.330 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 17.269 -27.282 -1.439 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 3 REMARK VINA RESULT: -3.3 0.241 1.751 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 19.562 -30.105 -0.232 0.00 0.00 0.104 N ATOM 2 H UNL d 1 19.128 -29.357 0.329 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 19.594 -31.302 0.656 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 21.055 -31.250 1.702 0.00 0.00 0.264 P ATOM 5 O UNL d 1 22.186 -30.398 1.224 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 20.472 -30.835 3.134 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 20.586 -31.539 3.801 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 21.454 -32.786 1.946 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 21.972 -33.167 1.212 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 18.618 -30.451 -1.345 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 17.244 -29.827 -1.148 0.00 0.00 0.168 C ATOM 12 O UNL d 1 16.230 -30.459 -0.901 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 17.253 -28.485 -1.323 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 18.080 -28.127 -0.936 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 4 REMARK VINA RESULT: -3.3 1.725 2.309 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 18.745 -29.625 -0.731 0.00 0.00 0.104 N ATOM 2 H UNL d 1 18.323 -29.580 0.209 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 19.650 -30.809 -0.707 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 21.176 -30.396 0.150 0.00 0.00 0.264 P ATOM 5 O UNL d 1 21.559 -31.279 1.292 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 22.257 -30.331 -1.029 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 21.998 -30.866 -1.803 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 21.031 -28.846 0.544 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 21.881 -28.434 0.787 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 17.658 -29.963 -1.707 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 17.513 -28.909 -2.794 0.00 0.00 0.168 C ATOM 12 O UNL d 1 17.898 -29.048 -3.944 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 16.946 -27.767 -2.339 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 16.733 -27.885 -1.389 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 5 REMARK VINA RESULT: -3.2 1.529 1.683 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 18.811 -29.550 -0.691 0.00 0.00 0.104 N ATOM 2 H UNL d 1 18.551 -28.988 0.133 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 19.208 -30.884 -0.156 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 20.600 -30.703 0.967 0.00 0.00 0.264 P ATOM 5 O UNL d 1 20.285 -30.717 2.427 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 21.608 -31.854 0.496 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 22.529 -31.679 0.770 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 21.367 -29.380 0.478 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 21.606 -28.784 1.212 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 17.569 -29.788 -1.497 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 17.376 -28.736 -2.580 0.00 0.00 0.168 C ATOM 12 O UNL d 1 16.899 -27.630 -2.388 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 17.749 -29.177 -3.804 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 18.243 -30.017 -3.694 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 6 REMARK VINA RESULT: -3.2 1.967 4.818 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 20.150 -29.998 0.362 0.00 0.00 0.104 N ATOM 2 H UNL d 1 20.464 -29.517 -0.494 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 19.116 -30.974 -0.086 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 18.043 -30.211 -1.310 0.00 0.00 0.264 P ATOM 5 O UNL d 1 17.818 -28.741 -1.175 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 18.694 -30.657 -2.703 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 18.569 -31.608 -2.886 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 16.695 -31.082 -1.289 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 16.706 -31.788 -0.615 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 21.294 -30.822 0.872 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 20.997 -31.437 2.233 0.00 0.00 0.168 C ATOM 12 O UNL d 1 20.531 -30.823 3.179 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 21.351 -32.742 2.301 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 20.680 -33.271 1.818 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 7 REMARK VINA RESULT: -3.2 2.608 4.696 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 18.919 -31.417 -2.042 0.00 0.00 0.104 N ATOM 2 H UNL d 1 18.206 -31.510 -1.304 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 18.416 -30.348 -2.950 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 16.933 -29.604 -2.258 0.00 0.00 0.264 P ATOM 5 O UNL d 1 15.886 -29.172 -3.232 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 16.437 -30.690 -1.191 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 17.178 -31.171 -0.777 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 17.460 -28.426 -1.302 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 18.277 -28.006 -1.629 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 20.162 -30.863 -1.412 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 19.945 -30.475 0.043 0.00 0.00 0.168 C ATOM 12 O UNL d 1 20.645 -29.686 0.657 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 18.911 -31.140 0.609 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 18.136 -30.539 0.640 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 8 REMARK VINA RESULT: -3.1 2.101 4.641 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 19.746 -30.972 -1.282 0.00 0.00 0.104 N ATOM 2 H UNL d 1 20.422 -31.424 -1.916 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 18.403 -31.423 -1.743 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 17.262 -30.034 -1.759 0.00 0.00 0.264 P ATOM 5 O UNL d 1 16.618 -29.716 -3.070 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 16.234 -30.385 -0.584 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 15.760 -31.224 -0.740 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 18.081 -28.810 -1.121 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 17.915 -28.697 -0.166 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 19.928 -31.565 0.083 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 20.280 -30.513 1.125 0.00 0.00 0.168 C ATOM 12 O UNL d 1 20.302 -30.716 2.328 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 20.523 -29.300 0.577 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 21.414 -29.317 0.167 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL MODEL 9 REMARK VINA RESULT: -3.1 2.561 5.347 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 18.768 -29.791 -0.893 0.00 0.00 0.104 N ATOM 2 H UNL d 1 19.226 -29.942 -1.804 0.00 0.00 0.317 HD ENDROOT BRANCH 1 3 ATOM 3 C UNL d 1 17.327 -30.100 -1.114 0.00 0.00 0.394 C BRANCH 3 4 ATOM 4 P UNL d 1 16.799 -29.453 -2.707 0.00 0.00 0.264 P ATOM 5 O UNL d 1 15.444 -29.868 -3.179 0.00 0.00 -0.652 OA BRANCH 4 6 ATOM 6 O UNL d 1 16.990 -27.872 -2.546 0.00 0.00 -0.328 OA ATOM 7 H UNL d 1 17.868 -27.570 -2.847 0.00 0.00 0.220 HD ENDBRANCH 4 6 BRANCH 4 8 ATOM 8 O UNL d 1 17.986 -29.822 -3.724 0.00 0.00 -0.328 OA ATOM 9 H UNL d 1 18.832 -29.395 -3.494 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 19.269 -30.842 0.053 0.00 0.00 0.379 C BRANCH 10 11 ATOM 11 C UNL d 1 20.309 -30.296 1.020 0.00 0.00 0.168 C ATOM 12 O UNL d 1 20.515 -30.746 2.135 0.00 0.00 -0.649 OA BRANCH 11 13 ATOM 13 O UNL d 1 20.959 -29.215 0.528 0.00 0.00 -0.775 OA ATOM 14 H UNL d 1 20.546 -28.408 0.902 0.00 0.00 0.167 HD ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 TORSDOF 7 ENDMDL