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 -18.181 18.879 -26.422 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -19.244 19.385 -24.436 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -18.215 19.499 -25.361 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -19.103 19.700 -23.478 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -17.115 20.430 -24.995 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -17.307 21.812 -25.022 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -16.233 22.618 -24.696 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -15.018 22.142 -24.351 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -14.860 20.799 -24.349 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -15.867 19.907 -24.664 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -20.310 18.499 -24.696 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -21.183 18.978 -24.455 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -20.363 18.389 -25.720 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -5.1 0.190 1.496 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 -18.372 18.932 -26.491 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -19.235 19.316 -24.385 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -18.285 19.464 -25.387 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -18.997 19.546 -23.422 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -17.115 20.317 -25.050 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -15.848 19.760 -24.873 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -14.812 20.609 -24.534 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -14.960 21.940 -24.371 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -16.202 22.448 -24.535 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -17.305 21.685 -24.868 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -20.360 18.498 -24.616 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -21.196 19.036 -24.369 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -20.436 18.377 -25.637 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -4.9 2.159 2.634 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 -18.707 18.873 -27.342 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -19.100 21.080 -27.891 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -18.458 20.066 -27.192 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -19.056 22.038 -27.551 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -17.426 20.505 -26.215 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -16.427 19.631 -25.786 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -15.519 20.099 -24.856 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -15.543 21.349 -24.349 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -16.532 22.167 -24.774 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -17.493 21.796 -25.695 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -20.112 20.747 -28.815 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -20.662 19.981 -28.417 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -20.771 21.541 -28.834 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -4.8 3.229 4.490 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 -15.358 22.744 -27.785 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -15.200 20.722 -28.887 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -15.532 21.528 -27.806 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -15.112 19.716 -28.762 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -16.119 20.829 -26.632 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -15.495 19.710 -26.079 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -16.112 19.094 -25.007 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -17.274 19.516 -24.468 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -17.861 20.594 -25.036 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -17.331 21.278 -26.113 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -14.610 21.306 -30.028 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -14.393 20.555 -30.688 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -15.350 21.846 -30.502 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -4.8 3.195 4.201 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 -15.331 22.771 -27.720 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -15.214 20.746 -28.822 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -15.532 21.559 -27.741 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -15.149 19.738 -28.697 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -16.139 20.873 -26.570 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -17.267 21.396 -25.938 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -17.761 20.720 -24.839 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -17.216 19.587 -24.351 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -16.114 19.113 -24.976 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -15.539 19.716 -26.078 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -14.608 21.316 -29.960 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -15.299 21.320 -30.716 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -14.464 22.316 -29.751 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -4.8 2.147 4.308 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 -15.836 22.765 -24.349 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -15.704 22.411 -26.627 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -16.205 22.164 -25.355 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -15.836 21.725 -27.367 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -17.238 21.099 -25.262 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -18.338 21.238 -24.415 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -19.244 20.197 -24.358 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -19.124 19.061 -25.077 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -18.040 18.950 -25.878 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -17.074 19.930 -26.001 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -14.699 23.387 -26.795 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -14.774 24.051 -26.019 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -13.797 22.916 -26.631 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -4.7 1.844 2.144 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 -17.817 19.430 -24.349 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -18.529 19.463 -26.545 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -17.723 19.874 -25.491 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -18.598 20.034 -27.384 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -16.714 20.917 -25.815 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -15.819 20.743 -26.872 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -14.890 21.740 -27.099 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -14.807 22.867 -26.361 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -15.679 22.999 -25.336 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -16.641 22.059 -25.022 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -19.531 18.499 -26.311 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -19.734 18.034 -27.201 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -19.103 17.757 -25.737 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -4.7 3.255 3.919 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 -16.057 22.218 -28.435 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -18.324 21.788 -28.516 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -17.050 21.657 -27.978 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -19.047 21.113 -28.278 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -16.937 20.773 -26.788 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -15.755 20.081 -26.518 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -15.731 19.256 -25.411 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -16.780 19.088 -24.579 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -17.915 19.761 -24.876 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -18.045 20.605 -25.961 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -18.509 22.586 -29.663 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -18.626 21.961 -30.466 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -19.431 23.038 -29.566 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -4.7 2.323 2.500 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 -17.957 19.731 -28.076 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 -19.474 21.211 -27.160 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 -18.193 20.731 -27.402 0.00 0.00 0.265 C ATOM 4 H UNL d 1 -19.636 21.864 -26.396 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 -17.084 21.502 -26.780 0.00 0.00 0.036 A ATOM 6 C UNL d 1 -17.151 21.904 -25.446 0.00 0.00 0.036 A ATOM 7 C UNL d 1 -16.096 22.642 -24.942 0.00 0.00 0.117 A ATOM 8 N UNL d 1 -15.012 22.987 -25.667 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 -14.984 22.595 -26.960 0.00 0.00 0.117 A ATOM 10 C UNL d 1 -15.988 21.861 -27.561 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 -20.582 20.518 -27.690 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 -20.928 21.047 -28.495 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 -20.218 19.646 -28.104 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL