MODEL 1 REMARK VINA RESULT: -6.4 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 1 112.249 87.712 51.334 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 111.655 85.457 51.755 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 111.679 86.235 49.640 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 110.545 84.252 49.957 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 111.666 86.815 52.264 0.00 0.00 0.314 C ATOM 6 C UNL d 1 111.239 85.224 50.461 0.00 0.00 0.725 C ATOM 7 C UNL d 1 111.579 87.593 50.096 0.00 0.00 0.313 C ATOM 8 C UNL d 1 112.262 85.998 48.335 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 112.555 84.507 52.427 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 113.185 84.968 53.713 0.00 0.00 0.021 A ATOM 11 S UNL d 1 114.795 85.590 53.729 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 114.658 85.845 55.402 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 115.958 86.550 56.274 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 113.538 85.488 55.976 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 112.692 84.979 55.006 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 109.935 83.392 50.786 0.00 0.00 0.001 N ATOM 17 O UNL d 1 108.886 83.701 51.377 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 110.425 82.254 50.881 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2 REMARK VINA RESULT: -6.4 3.585 5.070 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 1 114.997 88.456 51.696 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 114.002 87.014 53.292 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 112.792 88.682 52.380 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 111.913 87.750 54.297 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 115.227 87.639 52.831 0.00 0.00 0.314 C ATOM 6 C UNL d 1 112.859 87.776 53.412 0.00 0.00 0.725 C ATOM 7 C UNL d 1 113.982 89.393 52.001 0.00 0.00 0.313 C ATOM 8 C UNL d 1 111.578 88.947 51.636 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 113.907 85.559 53.101 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 113.028 85.080 51.978 0.00 0.00 0.021 A ATOM 11 S UNL d 1 111.742 83.970 52.281 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 111.339 84.018 50.633 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 109.999 83.119 50.048 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 112.083 84.759 49.852 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 113.057 85.366 50.625 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 112.088 87.025 55.412 0.00 0.00 0.001 N ATOM 17 O UNL d 1 112.750 87.464 56.368 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 111.501 85.931 55.474 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 3 REMARK VINA RESULT: -6.3 1.924 3.331 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 1 112.917 82.986 51.541 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 112.417 85.301 51.615 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 111.160 83.922 50.352 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 110.944 86.170 49.886 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 113.451 84.287 51.707 0.00 0.00 0.314 C ATOM 6 C UNL d 1 111.495 85.234 50.592 0.00 0.00 0.725 C ATOM 7 C UNL d 1 112.201 82.933 50.323 0.00 0.00 0.313 C ATOM 8 C UNL d 1 109.797 83.479 50.142 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 112.090 86.006 52.863 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 113.250 86.467 53.703 0.00 0.00 0.021 A ATOM 11 S UNL d 1 113.584 85.721 55.223 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 114.920 86.752 55.413 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 115.922 86.617 56.800 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 115.141 87.631 54.469 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 114.178 87.470 53.488 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 111.431 87.418 49.969 0.00 0.00 0.001 N ATOM 17 O UNL d 1 112.518 87.721 49.448 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 110.716 88.268 50.527 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 4 REMARK VINA RESULT: -6.2 2.619 3.934 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 1 112.609 86.014 48.352 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 112.689 87.803 49.904 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 111.437 85.984 50.353 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 110.975 87.849 51.628 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 112.771 87.413 48.509 0.00 0.00 0.314 C ATOM 6 C UNL d 1 111.675 87.296 50.688 0.00 0.00 0.725 C ATOM 7 C UNL d 1 111.398 85.618 48.964 0.00 0.00 0.313 C ATOM 8 C UNL d 1 111.241 84.938 51.336 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 113.941 88.269 50.519 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 114.381 87.565 51.773 0.00 0.00 0.021 A ATOM 11 S UNL d 1 114.987 88.461 53.118 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 115.183 87.008 53.973 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 115.768 87.031 55.587 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 114.872 85.898 53.354 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 114.415 86.217 52.088 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 111.055 89.177 51.802 0.00 0.00 0.001 N ATOM 17 O UNL d 1 110.607 89.965 50.951 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 111.529 89.579 52.878 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 5 REMARK VINA RESULT: -6.2 3.216 4.774 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 1 114.946 85.861 54.876 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 113.804 85.283 52.882 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 112.691 85.317 54.841 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 111.641 84.198 53.121 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 115.069 85.279 53.591 0.00 0.00 0.314 C ATOM 6 C UNL d 1 112.661 84.879 53.538 0.00 0.00 0.725 C ATOM 7 C UNL d 1 113.915 85.201 55.585 0.00 0.00 0.313 C ATOM 8 C UNL d 1 111.549 85.912 55.504 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 113.715 86.186 51.724 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 112.796 87.369 51.859 0.00 0.00 0.021 A ATOM 11 S UNL d 1 111.567 87.665 50.684 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 111.077 89.029 51.569 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 109.740 89.965 51.037 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 111.753 89.319 52.651 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 112.744 88.368 52.816 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 111.711 83.589 51.927 0.00 0.00 0.001 N ATOM 17 O UNL d 1 112.364 82.542 51.777 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 111.040 84.077 51.003 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 6 REMARK VINA RESULT: -6.2 2.386 3.739 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 1 112.646 81.913 51.442 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 112.667 84.184 50.765 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 110.728 83.216 51.382 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 110.525 85.194 50.214 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 113.284 82.879 50.625 0.00 0.00 0.314 C ATOM 6 C UNL d 1 111.293 84.288 50.732 0.00 0.00 0.725 C ATOM 7 C UNL d 1 111.263 81.903 51.149 0.00 0.00 0.313 C ATOM 8 C UNL d 1 109.624 83.344 52.310 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 113.473 85.210 51.444 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 112.866 85.850 52.662 0.00 0.00 0.021 A ATOM 11 S UNL d 1 112.609 84.931 54.100 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 111.986 86.320 54.852 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 111.480 86.258 56.491 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 111.916 87.413 54.135 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 112.418 87.142 52.875 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 111.064 86.113 49.399 0.00 0.00 0.001 N ATOM 17 O UNL d 1 111.555 85.793 48.303 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 110.985 87.301 49.756 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 7 REMARK VINA RESULT: -6.1 1.912 2.185 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 1 112.292 89.174 51.569 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 112.252 86.824 51.269 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 112.353 88.182 49.474 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 111.739 86.003 49.038 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 111.844 87.940 52.101 0.00 0.00 0.314 C ATOM 6 C UNL d 1 112.085 86.904 49.903 0.00 0.00 0.725 C ATOM 7 C UNL d 1 111.845 89.291 50.234 0.00 0.00 0.313 C ATOM 8 C UNL d 1 113.143 88.473 48.296 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 113.271 85.930 51.841 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 114.109 86.487 52.958 0.00 0.00 0.021 A ATOM 11 S UNL d 1 113.972 85.855 54.558 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 115.168 86.946 55.071 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 115.698 86.939 56.703 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 115.653 87.771 54.178 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 115.041 87.510 52.964 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 111.269 84.826 49.479 0.00 0.00 0.001 N ATOM 17 O UNL d 1 110.105 84.716 49.902 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 112.022 83.843 49.380 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 8 REMARK VINA RESULT: -6.1 3.507 4.488 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 1 111.719 84.908 54.635 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 112.849 84.494 52.593 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 110.791 83.640 52.929 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 111.986 82.699 51.197 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 112.983 84.752 54.014 0.00 0.00 0.314 C ATOM 6 C UNL d 1 111.928 83.564 52.160 0.00 0.00 0.725 C ATOM 7 C UNL d 1 110.924 83.774 54.354 0.00 0.00 0.313 C ATOM 8 C UNL d 1 109.454 83.610 52.373 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 113.294 85.571 51.696 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 112.583 86.891 51.819 0.00 0.00 0.021 A ATOM 11 S UNL d 1 111.453 87.394 50.615 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 111.173 88.816 51.501 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 110.027 89.965 50.944 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 111.859 88.984 52.602 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 112.673 87.879 52.783 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 113.165 82.477 50.595 0.00 0.00 0.001 N ATOM 17 O UNL d 1 113.962 81.631 51.035 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 113.390 83.101 49.544 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 9 REMARK VINA RESULT: -6.1 3.636 5.873 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 1 114.937 85.474 54.674 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 113.705 86.608 52.996 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 115.094 87.764 54.342 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 113.556 89.028 53.180 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 113.743 85.481 53.910 0.00 0.00 0.314 C ATOM 6 C UNL d 1 114.048 87.862 53.455 0.00 0.00 0.725 C ATOM 7 C UNL d 1 115.073 86.719 55.329 0.00 0.00 0.313 C ATOM 8 C UNL d 1 116.235 88.656 54.323 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 113.822 86.283 51.566 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 112.585 85.758 50.890 0.00 0.00 0.021 A ATOM 11 S UNL d 1 112.160 84.090 51.010 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 110.779 84.395 50.070 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 109.678 83.126 49.721 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 110.603 85.617 49.638 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 111.643 86.401 50.106 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 112.405 89.101 52.493 0.00 0.00 0.001 N ATOM 17 O UNL d 1 111.319 88.819 53.025 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 112.469 89.530 51.328 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL