MODEL 1 REMARK VINA RESULT: -4.2 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 30.412 1.501 -43.890 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 31.615 2.883 -42.388 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 32.649 1.150 -43.391 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 33.735 2.028 -41.556 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 30.323 2.329 -42.744 0.00 0.00 0.314 C ATOM 6 C UNL d 1 32.719 2.057 -42.360 0.00 0.00 0.725 C ATOM 7 C UNL d 1 31.394 0.509 -43.668 0.00 0.00 0.313 C ATOM 8 C UNL d 1 33.781 0.817 -44.232 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 31.776 4.331 -42.591 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 30.520 5.125 -42.819 0.00 0.00 0.021 A ATOM 11 S UNL d 1 30.414 6.769 -42.304 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 28.837 6.842 -42.928 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 27.945 8.306 -42.844 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 28.350 5.752 -43.464 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 29.316 4.764 -43.398 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 33.695 2.761 -40.433 0.00 0.00 0.001 N ATOM 17 O UNL d 1 33.321 2.266 -39.356 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 34.114 3.929 -40.503 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2 REMARK VINA RESULT: -4.1 2.407 3.575 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 33.320 3.687 -39.842 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 33.206 2.413 -41.836 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 34.412 1.656 -40.090 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 34.852 0.644 -42.114 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 33.172 3.739 -41.250 0.00 0.00 0.314 C ATOM 6 C UNL d 1 34.181 1.523 -41.438 0.00 0.00 0.725 C ATOM 7 C UNL d 1 34.500 2.975 -39.527 0.00 0.00 0.313 C ATOM 8 C UNL d 1 34.554 0.526 -39.195 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 31.937 1.922 -42.397 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 30.972 2.962 -42.895 0.00 0.00 0.021 A ATOM 11 S UNL d 1 30.430 4.227 -41.854 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 29.502 4.853 -43.131 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 28.588 6.288 -42.908 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 29.521 4.201 -44.265 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 30.363 3.111 -44.129 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 34.785 0.667 -43.454 0.00 0.00 0.001 N ATOM 17 O UNL d 1 35.811 0.769 -44.148 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 33.664 0.510 -43.967 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 3 REMARK VINA RESULT: -3.8 2.194 3.471 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 33.713 3.942 -39.899 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 32.957 2.752 -41.804 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 34.151 1.687 -40.218 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 33.989 0.594 -42.242 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 33.379 4.034 -41.273 0.00 0.00 0.314 C ATOM 6 C UNL d 1 33.695 1.624 -41.513 0.00 0.00 0.725 C ATOM 7 C UNL d 1 34.684 2.928 -39.728 0.00 0.00 0.313 C ATOM 8 C UNL d 1 34.107 0.561 -39.307 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 31.534 2.636 -42.158 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 30.769 3.922 -42.310 0.00 0.00 0.021 A ATOM 11 S UNL d 1 29.575 4.093 -43.545 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 29.264 5.670 -42.998 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 28.048 6.618 -43.752 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 29.981 6.113 -41.997 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 30.849 5.109 -41.604 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 33.734 0.635 -43.558 0.00 0.00 0.001 N ATOM 17 O UNL d 1 32.576 0.509 -43.993 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 34.691 0.875 -44.313 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 4 REMARK VINA RESULT: -2.9 1.775 3.210 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 33.359 4.930 -40.544 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 32.527 3.223 -41.962 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 33.903 2.693 -40.258 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 33.647 1.066 -41.872 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 32.914 4.617 -41.852 0.00 0.00 0.314 C ATOM 6 C UNL d 1 33.351 2.250 -41.437 0.00 0.00 0.725 C ATOM 7 C UNL d 1 34.398 4.040 -40.185 0.00 0.00 0.313 C ATOM 8 C UNL d 1 33.996 1.871 -39.069 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 31.090 2.963 -42.137 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 30.246 4.118 -42.605 0.00 0.00 0.021 A ATOM 11 S UNL d 1 30.200 5.591 -41.707 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 29.139 6.239 -42.864 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 28.582 7.855 -42.712 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 28.778 5.461 -43.853 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 29.412 4.240 -43.702 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 33.287 0.724 -43.118 0.00 0.00 0.001 N ATOM 17 O UNL d 1 32.097 0.508 -43.408 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 34.182 0.702 -43.980 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL