MODEL 1 REMARK VINA RESULT: -5.3 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 1 112.019 82.628 50.278 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 110.263 84.023 49.732 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 111.567 83.761 50.133 0.00 0.00 0.265 C ATOM 4 H UNL d 1 109.861 84.946 49.882 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 112.415 84.953 50.396 0.00 0.00 0.036 A ATOM 6 C UNL d 1 113.186 85.043 51.556 0.00 0.00 0.036 A ATOM 7 C UNL d 1 113.930 86.191 51.748 0.00 0.00 0.117 A ATOM 8 N UNL d 1 113.953 87.221 50.877 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 113.184 87.110 49.770 0.00 0.00 0.117 A ATOM 10 C UNL d 1 112.401 86.008 49.487 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 109.385 82.945 49.491 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 108.428 83.289 49.605 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 109.452 82.725 48.486 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -5.3 0.048 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 1 112.034 82.656 50.248 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 110.228 84.000 49.739 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 111.543 83.775 50.123 0.00 0.00 0.265 C ATOM 4 H UNL d 1 109.797 84.907 49.906 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 112.355 84.991 50.395 0.00 0.00 0.036 A ATOM 6 C UNL d 1 112.384 86.051 49.487 0.00 0.00 0.036 A ATOM 7 C UNL d 1 113.182 87.137 49.791 0.00 0.00 0.117 A ATOM 8 N UNL d 1 113.925 87.228 50.913 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 113.887 86.179 51.765 0.00 0.00 0.117 A ATOM 10 C UNL d 1 113.128 85.045 51.552 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 109.383 82.897 49.492 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 109.775 82.371 48.707 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 109.486 82.258 50.295 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -5.1 1.707 2.257 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 1 110.693 85.892 49.489 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 110.364 83.900 50.609 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 111.046 85.081 50.342 0.00 0.00 0.265 C ATOM 4 H UNL d 1 110.827 83.151 51.118 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 112.266 85.323 51.156 0.00 0.00 0.036 A ATOM 6 C UNL d 1 112.998 86.502 51.017 0.00 0.00 0.036 A ATOM 7 C UNL d 1 114.137 86.647 51.786 0.00 0.00 0.117 A ATOM 8 N UNL d 1 114.573 85.717 52.661 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 113.850 84.579 52.761 0.00 0.00 0.117 A ATOM 10 C UNL d 1 112.701 84.333 52.035 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 109.213 83.583 49.859 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 109.264 84.094 48.973 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 109.302 82.594 49.580 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -4.9 1.696 1.880 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 1 110.724 85.868 49.487 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 110.357 83.891 50.621 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 111.064 85.054 50.341 0.00 0.00 0.265 C ATOM 4 H UNL d 1 110.806 83.133 51.130 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 112.296 85.270 51.144 0.00 0.00 0.036 A ATOM 6 C UNL d 1 112.736 84.310 52.056 0.00 0.00 0.036 A ATOM 7 C UNL d 1 113.874 84.590 52.787 0.00 0.00 0.117 A ATOM 8 N UNL d 1 114.580 85.734 52.664 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 114.120 86.650 51.783 0.00 0.00 0.117 A ATOM 10 C UNL d 1 112.991 86.470 51.008 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 109.192 83.598 49.882 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 108.568 84.407 49.945 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 109.467 83.574 48.888 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -4.8 1.311 1.687 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 1 112.471 83.458 50.368 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 111.092 85.302 50.198 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 112.244 84.642 50.606 0.00 0.00 0.265 C ATOM 4 H UNL d 1 110.828 86.182 50.636 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 113.220 85.458 51.375 0.00 0.00 0.036 A ATOM 6 C UNL d 1 113.849 84.943 52.509 0.00 0.00 0.036 A ATOM 7 C UNL d 1 114.724 85.768 53.191 0.00 0.00 0.117 A ATOM 8 N UNL d 1 115.002 87.034 52.818 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 114.365 87.509 51.724 0.00 0.00 0.117 A ATOM 10 C UNL d 1 113.469 86.769 50.976 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 110.103 84.589 49.489 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 110.423 84.485 48.522 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 110.109 83.625 49.856 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -4.8 1.999 2.699 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 1 112.505 84.242 50.005 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 112.692 83.725 52.247 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 112.870 84.543 51.138 0.00 0.00 0.265 C ATOM 4 H UNL d 1 113.235 83.889 53.091 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 113.553 85.839 51.393 0.00 0.00 0.036 A ATOM 6 C UNL d 1 113.423 86.905 50.502 0.00 0.00 0.036 A ATOM 7 C UNL d 1 114.107 88.071 50.789 0.00 0.00 0.117 A ATOM 8 N UNL d 1 114.885 88.233 51.879 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 115.002 87.176 52.715 0.00 0.00 0.117 A ATOM 10 C UNL d 1 114.365 85.967 52.517 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 112.079 82.465 52.083 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 111.186 82.610 51.604 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 112.646 81.945 51.396 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -4.7 1.531 1.747 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 1 110.215 82.798 51.880 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 110.172 84.187 50.036 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 110.695 83.729 51.239 0.00 0.00 0.265 C ATOM 4 H UNL d 1 110.431 85.107 49.687 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 111.898 84.448 51.737 0.00 0.00 0.036 A ATOM 6 C UNL d 1 112.326 84.301 53.057 0.00 0.00 0.036 A ATOM 7 C UNL d 1 113.436 85.019 53.458 0.00 0.00 0.117 A ATOM 8 N UNL d 1 114.125 85.847 52.645 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 113.677 85.979 51.376 0.00 0.00 0.117 A ATOM 10 C UNL d 1 112.575 85.310 50.878 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 109.013 83.577 49.512 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 109.025 83.702 48.496 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 109.129 82.560 49.638 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -4.6 1.809 4.116 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 1 114.213 86.101 52.117 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 113.446 87.312 50.308 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 113.504 86.185 51.118 0.00 0.00 0.265 C ATOM 4 H UNL d 1 113.063 87.243 49.367 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 112.646 85.044 50.702 0.00 0.00 0.036 A ATOM 6 C UNL d 1 112.956 83.738 51.082 0.00 0.00 0.036 A ATOM 7 C UNL d 1 112.130 82.724 50.637 0.00 0.00 0.117 A ATOM 8 N UNL d 1 111.044 82.930 49.862 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 110.779 84.205 49.498 0.00 0.00 0.117 A ATOM 10 C UNL d 1 111.544 85.288 49.885 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 114.253 88.427 50.618 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 114.453 88.400 51.622 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 115.171 88.262 50.178 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -4.6 1.790 4.351 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 1 114.171 86.139 52.081 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 113.511 87.382 50.251 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 113.498 86.253 51.061 0.00 0.00 0.265 C ATOM 4 H UNL d 1 113.156 87.328 49.299 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 112.607 85.148 50.616 0.00 0.00 0.036 A ATOM 6 C UNL d 1 111.437 85.413 49.903 0.00 0.00 0.036 A ATOM 7 C UNL d 1 110.644 84.340 49.546 0.00 0.00 0.117 A ATOM 8 N UNL d 1 110.941 83.058 49.845 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 112.073 82.835 50.550 0.00 0.00 0.117 A ATOM 10 C UNL d 1 112.931 83.838 50.960 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 114.353 88.462 50.588 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 113.797 89.320 50.540 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 114.573 88.366 51.591 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL