MODEL 1 REMARK VINA RESULT: -3.9 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 20.933 -29.053 0.503 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 19.929 -30.933 1.391 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 20.150 -29.993 0.392 0.00 0.00 0.265 C ATOM 4 H UNL d 1 19.097 -31.519 1.362 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 19.363 -30.177 -0.856 0.00 0.00 0.036 A ATOM 6 C UNL d 1 19.806 -31.035 -1.863 0.00 0.00 0.036 A ATOM 7 C UNL d 1 19.037 -31.136 -3.007 0.00 0.00 0.117 A ATOM 8 N UNL d 1 17.887 -30.457 -3.198 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 17.492 -29.623 -2.210 0.00 0.00 0.117 A ATOM 10 C UNL d 1 18.190 -29.445 -1.031 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 20.615 -30.811 2.617 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 21.220 -31.631 2.722 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 21.278 -30.027 2.510 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -3.9 0.058 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 20.934 -29.056 0.526 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 19.932 -30.948 1.388 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 20.153 -29.995 0.402 0.00 0.00 0.265 C ATOM 4 H UNL d 1 19.102 -31.535 1.350 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 19.369 -30.166 -0.850 0.00 0.00 0.036 A ATOM 6 C UNL d 1 18.184 -29.457 -1.056 0.00 0.00 0.036 A ATOM 7 C UNL d 1 17.493 -29.686 -2.230 0.00 0.00 0.117 A ATOM 8 N UNL d 1 17.902 -30.548 -3.183 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 19.046 -31.230 -2.948 0.00 0.00 0.117 A ATOM 10 C UNL d 1 19.808 -31.079 -1.805 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 20.616 -30.840 2.617 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 21.620 -30.859 2.420 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 20.450 -29.884 2.967 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -3.9 1.487 2.086 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 19.398 -32.066 0.132 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 20.252 -30.026 0.792 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 19.480 -30.849 -0.016 0.00 0.00 0.265 C ATOM 4 H UNL d 1 20.498 -29.090 0.477 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 18.737 -30.170 -1.111 0.00 0.00 0.036 A ATOM 6 C UNL d 1 17.979 -29.026 -0.860 0.00 0.00 0.036 A ATOM 7 C UNL d 1 17.293 -28.463 -1.919 0.00 0.00 0.117 A ATOM 8 N UNL d 1 17.322 -28.955 -3.175 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 18.054 -30.073 -3.383 0.00 0.00 0.117 A ATOM 10 C UNL d 1 18.770 -30.716 -2.392 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 21.011 -30.598 1.835 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 21.173 -31.582 1.603 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 21.950 -30.174 1.787 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -3.8 1.664 1.783 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 19.160 -32.105 -0.009 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 19.991 -30.005 0.469 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 19.183 -30.896 -0.226 0.00 0.00 0.265 C ATOM 4 H UNL d 1 20.174 -29.080 0.085 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 18.325 -30.302 -1.285 0.00 0.00 0.036 A ATOM 6 C UNL d 1 17.989 -31.029 -2.427 0.00 0.00 0.036 A ATOM 7 C UNL d 1 17.210 -30.404 -3.382 0.00 0.00 0.117 A ATOM 8 N UNL d 1 16.757 -29.139 -3.267 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 17.112 -28.455 -2.156 0.00 0.00 0.117 A ATOM 10 C UNL d 1 17.891 -28.986 -1.145 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 20.857 -30.494 1.469 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 21.762 -30.028 1.357 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 20.504 -30.136 2.369 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -3.6 2.103 4.194 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 16.734 -30.334 -0.736 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 17.521 -29.253 -2.618 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 17.671 -29.999 -1.455 0.00 0.00 0.265 C ATOM 4 H UNL d 1 18.325 -28.780 -3.025 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 19.066 -30.378 -1.105 0.00 0.00 0.036 A ATOM 6 C UNL d 1 19.690 -29.850 0.025 0.00 0.00 0.036 A ATOM 7 C UNL d 1 20.996 -30.226 0.274 0.00 0.00 0.117 A ATOM 8 N UNL d 1 21.693 -31.074 -0.510 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 21.065 -31.558 -1.605 0.00 0.00 0.117 A ATOM 10 C UNL d 1 19.764 -31.240 -1.947 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 16.233 -28.828 -3.003 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 16.275 -28.549 -3.987 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 15.632 -29.666 -3.009 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -3.6 2.114 4.064 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 16.779 -30.564 -0.758 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 17.945 -29.079 -2.087 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 17.847 -30.093 -1.143 0.00 0.00 0.265 C ATOM 4 H UNL d 1 18.809 -28.548 -2.173 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 19.135 -30.595 -0.595 0.00 0.00 0.036 A ATOM 6 C UNL d 1 19.444 -31.955 -0.623 0.00 0.00 0.036 A ATOM 7 C UNL d 1 20.647 -32.353 -0.071 0.00 0.00 0.117 A ATOM 8 N UNL d 1 21.533 -31.501 0.486 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 21.197 -30.192 0.511 0.00 0.00 0.117 A ATOM 10 C UNL d 1 20.018 -29.692 -0.008 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 16.767 -28.528 -2.633 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 16.406 -27.838 -1.969 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 17.052 -27.963 -3.447 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -1.5 2.233 4.339 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 20.971 -32.316 -1.873 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 18.706 -31.877 -1.805 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 19.992 -31.870 -1.280 0.00 0.00 0.265 C ATOM 4 H UNL d 1 17.905 -31.750 -1.189 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 20.133 -31.287 0.080 0.00 0.00 0.036 A ATOM 6 C UNL d 1 19.988 -32.081 1.219 0.00 0.00 0.036 A ATOM 7 C UNL d 1 20.106 -31.466 2.451 0.00 0.00 0.117 A ATOM 8 N UNL d 1 20.356 -30.150 2.609 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 20.477 -29.406 1.487 0.00 0.00 0.117 A ATOM 10 C UNL d 1 20.371 -29.921 0.209 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 18.483 -32.440 -3.079 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 18.749 -33.428 -3.037 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 17.461 -32.465 -3.219 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -1.0 2.455 2.793 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 17.867 -32.246 -1.321 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 19.466 -31.134 -0.081 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 18.385 -31.195 -0.951 0.00 0.00 0.265 C ATOM 4 H UNL d 1 20.018 -30.281 -0.017 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 17.870 -29.888 -1.438 0.00 0.00 0.036 A ATOM 6 C UNL d 1 17.494 -29.717 -2.771 0.00 0.00 0.036 A ATOM 7 C UNL d 1 17.051 -28.467 -3.160 0.00 0.00 0.117 A ATOM 8 N UNL d 1 16.959 -27.413 -2.323 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 17.344 -27.607 -1.042 0.00 0.00 0.117 A ATOM 10 C UNL d 1 17.807 -28.813 -0.554 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 20.031 -32.332 0.402 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 21.028 -32.326 0.169 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 20.018 -32.273 1.432 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL