MODEL 1 REMARK VINA RESULT: 22.9 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 22.583 -5.991 2.752 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 22.210 -5.028 0.620 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 20.457 -5.562 1.931 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 19.960 -5.194 -0.290 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 23.082 -5.854 1.433 0.00 0.00 0.314 C ATOM 6 C UNL d 1 20.849 -5.247 0.652 0.00 0.00 0.725 C ATOM 7 C UNL d 1 21.257 -6.478 2.697 0.00 0.00 0.313 C ATOM 8 C UNL d 1 19.279 -5.001 2.561 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 22.741 -3.711 0.236 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 24.083 -3.696 -0.444 0.00 0.00 0.021 A ATOM 11 S UNL d 1 24.195 -3.631 -2.165 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 25.888 -3.627 -2.034 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 26.860 -3.528 -3.445 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 26.400 -3.700 -0.832 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 25.362 -3.743 0.083 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 20.370 -5.104 -1.564 0.00 0.00 0.001 N ATOM 17 O UNL d 1 21.564 -5.266 -1.870 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 19.495 -4.923 -2.428 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2 REMARK VINA RESULT: 23.6 2.581 4.140 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 18.596 -6.846 1.496 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 20.940 -6.680 1.802 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 19.836 -8.492 2.560 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 21.953 -8.186 3.420 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 19.687 -5.960 1.673 0.00 0.00 0.314 C ATOM 6 C UNL d 1 21.006 -7.775 2.638 0.00 0.00 0.725 C ATOM 7 C UNL d 1 18.586 -7.783 2.555 0.00 0.00 0.313 C ATOM 8 C UNL d 1 19.797 -9.937 2.466 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 21.882 -6.543 0.681 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 22.605 -5.229 0.562 0.00 0.00 0.021 A ATOM 11 S UNL d 1 23.510 -4.850 -0.857 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 23.902 -3.343 -0.180 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 24.850 -2.221 -1.068 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 23.454 -3.088 1.022 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 22.711 -4.174 1.451 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 22.996 -7.376 3.659 0.00 0.00 0.001 N ATOM 17 O UNL d 1 24.163 -7.753 3.458 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 22.739 -6.215 4.021 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 3 REMARK VINA RESULT: 24.5 2.078 3.665 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 20.878 -4.053 1.025 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 22.691 -5.340 1.844 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 20.605 -6.192 1.879 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 22.144 -7.277 3.209 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 22.153 -4.008 1.641 0.00 0.00 0.314 C ATOM 6 C UNL d 1 21.881 -6.322 2.374 0.00 0.00 0.725 C ATOM 7 C UNL d 1 20.024 -4.881 1.790 0.00 0.00 0.313 C ATOM 8 C UNL d 1 19.815 -7.316 1.420 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 23.850 -5.702 1.014 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 24.349 -4.655 0.057 0.00 0.00 0.021 A ATOM 11 S UNL d 1 26.042 -4.409 -0.171 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 25.693 -3.197 -1.308 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 26.968 -2.386 -2.121 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 24.432 -2.922 -1.527 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 23.660 -3.758 -0.739 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 23.321 -7.270 3.854 0.00 0.00 0.001 N ATOM 17 O UNL d 1 23.450 -6.697 4.950 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 24.250 -7.918 3.344 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 4 REMARK VINA RESULT: 25.3 3.660 5.088 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 22.345 -3.572 2.278 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 21.181 -4.964 0.755 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 23.161 -4.066 0.164 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 21.888 -4.892 -1.571 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 21.071 -4.022 1.853 0.00 0.00 0.314 C ATOM 6 C UNL d 1 22.020 -4.676 -0.300 0.00 0.00 0.725 C ATOM 7 C UNL d 1 23.043 -3.044 1.168 0.00 0.00 0.313 C ATOM 8 C UNL d 1 24.490 -4.414 -0.296 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 20.824 -6.358 1.061 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 21.564 -7.010 2.197 0.00 0.00 0.021 A ATOM 11 S UNL d 1 20.872 -8.346 3.043 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 22.261 -8.423 4.017 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 22.401 -9.638 5.221 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 23.195 -7.532 3.805 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 22.793 -6.717 2.761 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 20.693 -5.283 -2.042 0.00 0.00 0.001 N ATOM 17 O UNL d 1 19.639 -4.965 -1.466 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 20.686 -5.913 -3.113 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL