MODEL 1 REMARK VINA RESULT: -4.5 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 14.870 45.752 24.473 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 13.901 43.686 25.111 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 15.948 44.246 25.869 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 15.387 42.020 26.077 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 13.990 44.710 24.088 0.00 0.00 0.314 C ATOM 6 C UNL d 1 15.057 43.214 25.696 0.00 0.00 0.725 C ATOM 7 C UNL d 1 16.127 45.195 24.805 0.00 0.00 0.313 C ATOM 8 C UNL d 1 16.710 44.440 27.085 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 12.618 43.594 25.824 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 12.543 44.261 27.170 0.00 0.00 0.021 A ATOM 11 S UNL d 1 12.611 43.326 28.619 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 12.494 44.757 29.525 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 12.534 44.696 31.239 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 12.378 45.880 28.864 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 12.402 45.595 27.510 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 14.615 40.985 25.711 0.00 0.00 0.001 N ATOM 17 O UNL d 1 14.615 40.564 24.542 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 13.957 40.426 26.605 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2 REMARK VINA RESULT: -4.2 3.101 4.329 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 13.024 46.537 25.405 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 14.833 45.007 25.403 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 13.413 45.062 27.152 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 15.412 43.977 27.529 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 14.346 46.298 24.956 0.00 0.00 0.314 C ATOM 6 C UNL d 1 14.644 44.633 26.716 0.00 0.00 0.725 C ATOM 7 C UNL d 1 12.980 46.389 26.810 0.00 0.00 0.313 C ATOM 8 C UNL d 1 12.514 44.234 27.928 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 15.013 43.987 24.359 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 14.006 42.872 24.322 0.00 0.00 0.021 A ATOM 11 S UNL d 1 14.372 41.334 25.016 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 12.825 40.790 24.577 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 12.326 39.199 24.982 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 12.053 41.626 23.931 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 12.733 42.822 23.781 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 16.688 43.753 27.177 0.00 0.00 0.001 N ATOM 17 O UNL d 1 17.059 42.635 26.780 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 17.460 44.726 27.200 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 3 REMARK VINA RESULT: -4.1 3.584 4.417 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 15.807 42.254 24.521 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 13.991 43.277 25.648 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 16.092 43.572 26.408 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 14.413 44.115 27.892 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 14.431 42.154 24.842 0.00 0.00 0.314 C ATOM 6 C UNL d 1 14.758 43.679 26.721 0.00 0.00 0.725 C ATOM 7 C UNL d 1 16.550 42.400 25.715 0.00 0.00 0.313 C ATOM 8 C UNL d 1 17.066 44.595 26.727 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 13.078 44.225 24.991 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 13.673 45.526 24.526 0.00 0.00 0.021 A ATOM 11 S UNL d 1 14.813 45.556 23.231 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 14.902 47.246 23.375 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 15.897 48.149 22.308 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 14.188 47.808 24.316 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 13.484 46.819 24.981 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 13.130 44.012 28.271 0.00 0.00 0.001 N ATOM 17 O UNL d 1 12.667 42.937 28.689 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 12.449 45.051 28.252 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 4 REMARK VINA RESULT: -4.0 3.276 4.428 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 14.561 46.227 22.981 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 15.647 44.628 24.351 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 13.823 45.706 25.116 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 15.094 44.644 26.720 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 15.799 45.613 23.298 0.00 0.00 0.314 C ATOM 6 C UNL d 1 14.911 44.946 25.473 0.00 0.00 0.725 C ATOM 7 C UNL d 1 13.997 46.764 24.160 0.00 0.00 0.313 C ATOM 8 C UNL d 1 12.493 45.483 25.645 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 15.821 43.223 23.952 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 14.598 42.349 24.001 0.00 0.00 0.021 A ATOM 11 S UNL d 1 14.516 41.011 25.088 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 12.952 40.673 24.523 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 12.057 39.372 25.194 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 12.475 41.438 23.574 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 13.423 42.400 23.271 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 16.262 44.096 27.090 0.00 0.00 0.001 N ATOM 17 O UNL d 1 17.309 44.765 27.111 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 16.235 42.915 27.478 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 5 REMARK VINA RESULT: -4.0 2.491 2.730 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 16.224 43.130 24.124 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 14.190 42.408 25.101 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 15.896 43.063 26.419 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 14.234 41.859 27.470 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 15.095 42.287 23.974 0.00 0.00 0.314 C ATOM 6 C UNL d 1 14.699 42.387 26.382 0.00 0.00 0.725 C ATOM 7 C UNL d 1 16.846 42.851 25.363 0.00 0.00 0.313 C ATOM 8 C UNL d 1 16.244 44.001 27.467 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 12.899 43.057 24.827 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 12.813 44.534 25.100 0.00 0.00 0.021 A ATOM 11 S UNL d 1 12.129 45.115 26.574 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 12.442 46.705 26.069 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 12.053 48.026 27.093 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 12.984 46.867 24.889 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 13.194 45.618 24.330 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 13.190 41.020 27.390 0.00 0.00 0.001 N ATOM 17 O UNL d 1 13.253 39.976 26.719 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 12.187 41.298 28.070 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 6 REMARK VINA RESULT: -4.0 3.222 4.499 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 12.618 41.154 27.388 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 14.300 42.808 27.169 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 13.915 41.369 25.478 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 15.915 42.511 25.375 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 13.565 41.949 28.078 0.00 0.00 0.314 C ATOM 6 C UNL d 1 14.804 42.279 26.000 0.00 0.00 0.725 C ATOM 7 C UNL d 1 13.277 40.436 26.364 0.00 0.00 0.313 C ATOM 8 C UNL d 1 13.572 41.313 24.072 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 14.020 44.248 27.272 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 13.463 44.918 26.045 0.00 0.00 0.021 A ATOM 11 S UNL d 1 14.365 46.138 25.225 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 13.109 46.277 24.091 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 13.254 47.369 22.775 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 12.053 45.525 24.267 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 12.255 44.746 25.393 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 16.869 43.226 25.992 0.00 0.00 0.001 N ATOM 17 O UNL d 1 17.302 42.893 27.108 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 17.347 44.189 25.368 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 7 REMARK VINA RESULT: -4.0 3.601 4.730 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 12.259 43.040 27.948 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 13.743 43.368 26.129 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 13.428 41.297 26.961 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 15.288 41.559 25.623 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 13.150 43.946 27.321 0.00 0.00 0.314 C ATOM 6 C UNL d 1 14.241 42.083 26.178 0.00 0.00 0.725 C ATOM 7 C UNL d 1 12.938 41.827 28.203 0.00 0.00 0.313 C ATOM 8 C UNL d 1 13.023 39.958 26.587 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 13.316 43.951 24.848 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 13.941 45.264 24.461 0.00 0.00 0.021 A ATOM 11 S UNL d 1 14.826 45.415 22.987 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 15.101 47.052 23.344 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 15.970 48.039 22.242 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 14.626 47.510 24.474 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 13.962 46.481 25.119 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 16.190 42.368 25.047 0.00 0.00 0.001 N ATOM 17 O UNL d 1 16.983 43.039 25.730 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 16.244 42.362 23.805 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 8 REMARK VINA RESULT: -3.9 2.938 4.253 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 16.891 43.117 26.723 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 15.094 44.582 26.232 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 16.106 43.450 24.567 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 14.804 45.235 23.907 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 16.209 44.295 27.115 0.00 0.00 0.314 C ATOM 6 C UNL d 1 15.277 44.505 24.867 0.00 0.00 0.725 C ATOM 7 C UNL d 1 17.278 43.237 25.369 0.00 0.00 0.313 C ATOM 8 C UNL d 1 15.846 42.522 23.485 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 13.752 44.419 26.812 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 13.306 43.012 27.100 0.00 0.00 0.021 A ATOM 11 S UNL d 1 12.852 41.955 25.814 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 12.557 40.730 26.952 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 12.053 39.174 26.432 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 12.732 41.026 28.215 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 13.159 42.340 28.300 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 14.182 46.384 24.212 0.00 0.00 0.001 N ATOM 17 O UNL d 1 14.826 47.413 24.481 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 12.941 46.391 24.144 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 9 REMARK VINA RESULT: -3.8 3.092 3.651 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 13.982 41.620 23.244 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 12.891 42.079 25.297 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 15.134 41.871 25.240 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 14.175 41.732 27.333 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 12.791 41.450 23.993 0.00 0.00 0.314 C ATOM 6 C UNL d 1 14.026 41.885 26.055 0.00 0.00 0.725 C ATOM 7 C UNL d 1 15.076 41.145 24.002 0.00 0.00 0.313 C ATOM 8 C UNL d 1 16.361 42.571 25.560 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 12.053 43.269 25.505 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 12.756 44.599 25.504 0.00 0.00 0.021 A ATOM 11 S UNL d 1 13.463 45.216 24.055 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 13.946 46.604 24.907 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 14.769 47.870 24.092 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 13.664 46.656 26.183 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 12.983 45.502 26.527 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 13.089 41.527 28.093 0.00 0.00 0.001 N ATOM 17 O UNL d 1 12.425 40.480 27.998 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 12.820 42.395 28.940 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL