MODEL 1 REMARK VINA RESULT: 3.5 0.000 0.000 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 23.687 5.613 -10.276 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 22.058 6.999 -11.294 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 23.774 7.928 -10.167 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 21.990 9.327 -10.591 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 22.331 5.718 -10.672 0.00 0.00 0.314 C ATOM 6 C UNL d 1 22.526 8.152 -10.701 0.00 0.00 0.725 C ATOM 7 C UNL d 1 24.011 6.709 -9.444 0.00 0.00 0.313 C ATOM 8 C UNL d 1 24.876 8.856 -10.313 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 21.775 6.970 -12.738 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 20.945 5.821 -13.241 0.00 0.00 0.021 A ATOM 11 S UNL d 1 21.022 5.341 -14.897 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 19.904 4.105 -14.569 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 19.423 3.028 -15.816 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 19.443 4.018 -13.348 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 20.038 5.007 -12.585 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 20.697 9.482 -10.913 0.00 0.00 0.001 N ATOM 17 O UNL d 1 20.357 10.139 -11.913 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 19.863 8.885 -10.212 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2 REMARK VINA RESULT: 4.3 1.784 3.411 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 21.000 8.640 -12.893 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 21.553 6.485 -12.078 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 21.646 8.264 -10.698 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 22.746 6.376 -9.961 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 21.526 7.367 -13.228 0.00 0.00 0.314 C ATOM 6 C UNL d 1 22.035 6.957 -10.875 0.00 0.00 0.725 C ATOM 7 C UNL d 1 21.734 9.171 -11.808 0.00 0.00 0.313 C ATOM 8 C UNL d 1 21.131 8.774 -9.444 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 20.610 5.355 -12.107 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 20.662 4.464 -13.318 0.00 0.00 0.021 A ATOM 11 S UNL d 1 20.117 5.035 -14.853 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 20.528 3.535 -15.534 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 20.310 3.264 -17.215 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 21.010 2.620 -14.731 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 21.083 3.153 -13.456 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 23.304 5.186 -10.232 0.00 0.00 0.001 N ATOM 17 O UNL d 1 22.607 4.201 -10.531 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 24.546 5.132 -10.239 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 3 REMARK VINA RESULT: 4.7 1.546 1.958 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 21.902 3.859 -11.254 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 21.105 5.954 -12.024 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 22.942 5.862 -10.724 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 21.958 7.939 -10.909 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 20.757 4.598 -11.643 0.00 0.00 0.314 C ATOM 6 C UNL d 1 21.959 6.682 -11.224 0.00 0.00 0.725 C ATOM 7 C UNL d 1 22.579 4.562 -10.232 0.00 0.00 0.313 C ATOM 8 C UNL d 1 24.341 6.237 -10.682 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 20.968 6.278 -13.452 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 20.540 5.159 -14.362 0.00 0.00 0.021 A ATOM 11 S UNL d 1 20.906 5.209 -16.048 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 20.147 3.702 -16.237 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 20.105 2.947 -17.777 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 19.611 3.160 -15.173 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 19.834 4.000 -14.096 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 20.885 8.684 -11.215 0.00 0.00 0.001 N ATOM 17 O UNL d 1 19.747 8.361 -10.834 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 21.090 9.744 -11.831 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 4 REMARK VINA RESULT: 5.5 1.702 3.313 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 20.773 8.717 -12.859 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 21.555 6.729 -11.834 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 21.486 8.646 -10.653 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 22.783 6.968 -9.749 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 21.421 7.475 -13.071 0.00 0.00 0.314 C ATOM 6 C UNL d 1 22.003 7.373 -10.701 0.00 0.00 0.725 C ATOM 7 C UNL d 1 21.465 9.433 -11.855 0.00 0.00 0.313 C ATOM 8 C UNL d 1 20.940 9.234 -9.447 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 20.733 5.514 -11.721 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 20.485 4.745 -12.990 0.00 0.00 0.021 A ATOM 11 S UNL d 1 21.688 3.678 -13.618 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 20.642 3.285 -14.897 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 21.119 2.134 -16.077 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 19.482 3.889 -14.934 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 19.393 4.732 -13.839 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 23.456 5.818 -9.907 0.00 0.00 0.001 N ATOM 17 O UNL d 1 22.885 4.786 -10.299 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 24.684 5.850 -9.713 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 5 REMARK VINA RESULT: 6.2 4.191 6.670 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 20.251 2.526 -14.132 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 20.828 4.438 -15.408 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 18.944 3.298 -15.885 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 19.675 4.742 -17.528 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 21.318 3.319 -14.625 0.00 0.00 0.314 C ATOM 6 C UNL d 1 19.847 4.224 -16.352 0.00 0.00 0.725 C ATOM 7 C UNL d 1 19.435 2.126 -15.215 0.00 0.00 0.313 C ATOM 8 C UNL d 1 17.510 3.453 -16.019 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 21.006 5.771 -14.811 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 21.181 5.825 -13.318 0.00 0.00 0.021 A ATOM 11 S UNL d 1 22.239 6.983 -12.599 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 21.823 6.382 -11.067 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 22.488 7.094 -9.654 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 20.989 5.374 -11.021 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 20.623 5.051 -12.316 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 20.665 5.470 -18.067 0.00 0.00 0.001 N ATOM 17 O UNL d 1 21.740 4.946 -18.404 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 20.432 6.673 -18.277 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL