MODEL 1 REMARK VINA RESULT: -5.2 0.000 0.000 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 32.726 74.815 103.103 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 32.095 73.095 104.507 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 32.808 74.243 104.187 0.00 0.00 0.265 C ATOM 4 H UNL d 1 32.388 72.518 105.292 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 33.710 74.762 105.248 0.00 0.00 0.036 A ATOM 6 C UNL d 1 34.203 76.067 105.196 0.00 0.00 0.036 A ATOM 7 C UNL d 1 35.059 76.472 106.202 0.00 0.00 0.117 A ATOM 8 N UNL d 1 35.437 75.681 107.227 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 34.953 74.418 107.242 0.00 0.00 0.117 A ATOM 10 C UNL d 1 34.098 73.913 106.282 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 31.239 72.523 103.542 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 31.806 71.926 102.934 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 30.629 71.858 104.042 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -5.2 0.034 1.493 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 32.711 74.822 103.120 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 32.102 73.077 104.504 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 32.810 74.230 104.192 0.00 0.00 0.265 C ATOM 4 H UNL d 1 32.408 72.485 105.273 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 33.731 74.729 105.248 0.00 0.00 0.036 A ATOM 6 C UNL d 1 34.123 73.907 106.305 0.00 0.00 0.036 A ATOM 7 C UNL d 1 34.959 74.446 107.264 0.00 0.00 0.117 A ATOM 8 N UNL d 1 35.416 75.714 107.230 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 35.007 76.490 106.202 0.00 0.00 0.117 A ATOM 10 C UNL d 1 34.168 76.051 105.195 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 31.230 72.523 103.544 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 30.890 73.285 102.951 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 31.809 71.954 102.908 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -5.2 2.076 4.558 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 35.629 75.178 107.313 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 34.498 77.184 107.148 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 34.769 75.872 106.778 0.00 0.00 0.265 C ATOM 4 H UNL d 1 33.980 77.793 106.518 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 33.948 75.332 105.662 0.00 0.00 0.036 A ATOM 6 C UNL d 1 33.502 74.010 105.675 0.00 0.00 0.036 A ATOM 7 C UNL d 1 32.767 73.567 104.592 0.00 0.00 0.117 A ATOM 8 N UNL d 1 32.456 74.343 103.532 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 32.915 75.615 103.543 0.00 0.00 0.117 A ATOM 10 C UNL d 1 33.662 76.152 104.573 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 35.254 77.779 108.179 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 35.748 78.583 107.782 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 34.580 78.203 108.836 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -5.0 1.669 1.913 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 31.301 75.322 105.541 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 32.957 74.095 104.500 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 32.488 75.035 105.410 0.00 0.00 0.265 C ATOM 4 H UNL d 1 33.941 74.085 104.242 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 33.524 75.704 106.240 0.00 0.00 0.036 A ATOM 6 C UNL d 1 34.881 75.563 105.946 0.00 0.00 0.036 A ATOM 7 C UNL d 1 35.789 76.191 106.777 0.00 0.00 0.117 A ATOM 8 N UNL d 1 35.435 76.932 107.847 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 34.114 77.038 108.114 0.00 0.00 0.117 A ATOM 10 C UNL d 1 33.126 76.445 107.351 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 32.040 73.437 103.654 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 32.466 73.362 102.727 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 31.983 72.460 103.980 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -5.0 2.237 4.354 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 33.205 75.852 107.945 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 34.813 77.173 106.946 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 33.783 76.242 106.933 0.00 0.00 0.265 C ATOM 4 H UNL d 1 35.428 77.262 106.139 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 33.403 75.714 105.596 0.00 0.00 0.036 A ATOM 6 C UNL d 1 33.424 76.537 104.469 0.00 0.00 0.036 A ATOM 7 C UNL d 1 33.033 75.987 103.263 0.00 0.00 0.117 A ATOM 8 N UNL d 1 32.639 74.704 103.119 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 32.615 73.938 104.232 0.00 0.00 0.117 A ATOM 10 C UNL d 1 32.981 74.392 105.485 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 35.252 77.699 108.179 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 34.550 78.370 108.503 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 35.198 76.932 108.866 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -4.9 2.740 3.065 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 31.280 75.154 105.499 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 31.126 77.387 106.065 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 31.788 76.170 105.967 0.00 0.00 0.265 C ATOM 4 H UNL d 1 31.481 78.109 106.689 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 33.183 76.148 106.480 0.00 0.00 0.036 A ATOM 6 C UNL d 1 34.126 75.262 105.957 0.00 0.00 0.036 A ATOM 7 C UNL d 1 35.396 75.279 106.500 0.00 0.00 0.117 A ATOM 8 N UNL d 1 35.772 76.103 107.500 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 34.831 76.939 107.996 0.00 0.00 0.117 A ATOM 10 C UNL d 1 33.533 76.997 107.528 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 29.789 77.482 105.627 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 29.793 77.905 104.695 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 29.461 76.519 105.461 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -4.8 2.612 2.716 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 31.314 75.093 105.190 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 31.105 77.107 106.299 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 31.786 75.955 105.927 0.00 0.00 0.265 C ATOM 4 H UNL d 1 31.419 77.646 107.103 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 33.154 75.803 106.488 0.00 0.00 0.036 A ATOM 6 C UNL d 1 33.827 76.893 107.042 0.00 0.00 0.036 A ATOM 7 C UNL d 1 35.107 76.685 107.519 0.00 0.00 0.117 A ATOM 8 N UNL d 1 35.734 75.491 107.481 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 35.061 74.458 106.925 0.00 0.00 0.117 A ATOM 10 C UNL d 1 33.782 74.562 106.415 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 29.789 77.311 105.833 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 29.752 78.234 105.390 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 29.645 76.655 105.050 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -4.8 1.402 1.558 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 31.054 74.952 105.142 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 32.332 73.342 104.092 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 32.146 74.553 104.746 0.00 0.00 0.265 C ATOM 4 H UNL d 1 33.182 73.179 103.556 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 33.368 75.376 104.944 0.00 0.00 0.036 A ATOM 6 C UNL d 1 33.621 76.490 104.143 0.00 0.00 0.036 A ATOM 7 C UNL d 1 34.789 77.192 104.365 0.00 0.00 0.117 A ATOM 8 N UNL d 1 35.691 76.862 105.313 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 35.425 75.769 106.063 0.00 0.00 0.117 A ATOM 10 C UNL d 1 34.290 74.996 105.917 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 31.216 72.516 103.838 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 31.133 71.854 104.614 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 30.379 73.111 103.929 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -4.7 1.995 2.026 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 32.788 74.466 103.308 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 32.569 76.763 103.262 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 33.071 75.570 103.765 0.00 0.00 0.265 C ATOM 4 H UNL d 1 32.614 77.610 103.824 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 33.992 75.693 104.926 0.00 0.00 0.036 A ATOM 6 C UNL d 1 34.934 76.721 104.988 0.00 0.00 0.036 A ATOM 7 C UNL d 1 35.775 76.758 106.084 0.00 0.00 0.117 A ATOM 8 N UNL d 1 35.731 75.861 107.091 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 34.817 74.870 106.995 0.00 0.00 0.117 A ATOM 10 C UNL d 1 33.935 74.739 105.940 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 31.666 76.730 102.179 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 31.985 76.010 101.525 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 30.777 76.355 102.545 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL