MODEL 1 REMARK VINA RESULT: -4.5 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 33.259 9.239 33.314 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 31.387 8.320 34.305 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 32.541 8.267 33.533 0.00 0.00 0.265 C ATOM 4 H UNL d 1 30.697 7.575 34.238 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 32.874 6.937 32.957 0.00 0.00 0.036 A ATOM 6 C UNL d 1 32.748 5.774 33.719 0.00 0.00 0.036 A ATOM 7 C UNL d 1 33.102 4.576 33.129 0.00 0.00 0.117 A ATOM 8 N UNL d 1 33.555 4.471 31.862 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 33.680 5.617 31.155 0.00 0.00 0.117 A ATOM 10 C UNL d 1 33.360 6.865 31.654 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 30.986 9.552 34.862 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 30.595 10.125 34.109 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 30.176 9.355 35.469 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -4.5 0.095 1.495 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 33.254 9.224 33.359 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 31.363 8.309 34.316 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 32.531 8.253 33.566 0.00 0.00 0.265 C ATOM 4 H UNL d 1 30.674 7.564 34.239 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 32.874 6.921 33.000 0.00 0.00 0.036 A ATOM 6 C UNL d 1 33.292 6.791 31.675 0.00 0.00 0.036 A ATOM 7 C UNL d 1 33.568 5.521 31.209 0.00 0.00 0.117 A ATOM 8 N UNL d 1 33.459 4.407 31.963 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 33.038 4.564 33.238 0.00 0.00 0.117 A ATOM 10 C UNL d 1 32.731 5.789 33.799 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 30.953 9.542 34.863 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 29.933 9.525 34.948 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 31.282 9.559 35.840 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -4.2 2.711 3.841 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 31.922 6.126 33.693 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 33.948 5.019 33.715 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 33.120 6.096 33.423 0.00 0.00 0.265 C ATOM 4 H UNL d 1 34.846 4.927 33.245 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 33.769 7.245 32.738 0.00 0.00 0.036 A ATOM 6 C UNL d 1 35.126 7.515 32.921 0.00 0.00 0.036 A ATOM 7 C UNL d 1 35.656 8.615 32.275 0.00 0.00 0.117 A ATOM 8 N UNL d 1 34.938 9.434 31.479 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 33.623 9.154 31.334 0.00 0.00 0.117 A ATOM 10 C UNL d 1 32.995 8.083 31.939 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 33.402 3.878 34.338 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 33.196 4.119 35.311 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 32.471 3.727 33.919 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -4.0 2.010 2.513 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 31.916 6.645 33.926 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 32.092 8.946 33.866 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 32.462 7.658 33.498 0.00 0.00 0.265 C ATOM 4 H UNL d 1 32.729 9.723 33.703 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 33.593 7.559 32.537 0.00 0.00 0.036 A ATOM 6 C UNL d 1 34.635 8.488 32.558 0.00 0.00 0.036 A ATOM 7 C UNL d 1 35.638 8.350 31.619 0.00 0.00 0.117 A ATOM 8 N UNL d 1 35.666 7.370 30.692 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 34.635 6.495 30.688 0.00 0.00 0.117 A ATOM 10 C UNL d 1 33.581 6.548 31.580 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 31.048 9.124 34.797 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 31.110 8.371 35.488 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 31.271 9.974 35.336 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -4.0 2.524 3.105 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 32.293 9.119 30.673 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 31.092 7.307 31.452 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 32.227 8.103 31.361 0.00 0.00 0.265 C ATOM 4 H UNL d 1 31.166 6.357 31.808 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 33.401 7.650 32.154 0.00 0.00 0.036 A ATOM 6 C UNL d 1 34.608 8.348 32.109 0.00 0.00 0.036 A ATOM 7 C UNL d 1 35.665 7.855 32.850 0.00 0.00 0.117 A ATOM 8 N UNL d 1 35.590 6.744 33.612 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 34.411 6.082 33.623 0.00 0.00 0.117 A ATOM 10 C UNL d 1 33.296 6.488 32.914 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 29.946 7.653 30.707 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 29.361 8.256 31.291 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 30.261 8.275 29.947 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -3.9 2.456 2.718 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 32.070 9.074 30.808 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 30.798 7.249 31.425 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 31.957 8.015 31.421 0.00 0.00 0.265 C ATOM 4 H UNL d 1 30.835 6.274 31.715 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 33.094 7.474 32.211 0.00 0.00 0.036 A ATOM 6 C UNL d 1 32.988 6.252 32.876 0.00 0.00 0.036 A ATOM 7 C UNL d 1 34.074 5.823 33.614 0.00 0.00 0.117 A ATOM 8 N UNL d 1 35.226 6.518 33.721 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 35.293 7.705 33.077 0.00 0.00 0.117 A ATOM 10 C UNL d 1 34.262 8.225 32.319 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 29.684 7.680 30.676 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 29.994 8.434 30.057 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 29.445 6.912 30.030 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -3.9 2.213 2.334 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 31.605 8.311 31.718 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 33.895 8.556 31.564 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 32.735 7.853 31.864 0.00 0.00 0.265 C ATOM 4 H UNL d 1 34.788 8.248 31.943 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 32.930 6.478 32.395 0.00 0.00 0.036 A ATOM 6 C UNL d 1 32.613 6.169 33.718 0.00 0.00 0.036 A ATOM 7 C UNL d 1 32.845 4.878 34.151 0.00 0.00 0.117 A ATOM 8 N UNL d 1 33.355 3.906 33.367 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 33.666 4.241 32.094 0.00 0.00 0.117 A ATOM 10 C UNL d 1 33.478 5.503 31.565 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 33.795 9.878 31.083 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 33.087 10.363 31.640 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 34.676 10.353 31.334 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -3.8 2.216 2.656 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 31.605 8.390 31.972 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 33.837 8.551 31.405 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 32.725 7.891 31.913 0.00 0.00 0.265 C ATOM 4 H UNL d 1 34.771 8.210 31.618 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 32.963 6.508 32.406 0.00 0.00 0.036 A ATOM 6 C UNL d 1 33.461 5.520 31.556 0.00 0.00 0.036 A ATOM 7 C UNL d 1 33.631 4.250 32.074 0.00 0.00 0.117 A ATOM 8 N UNL d 1 33.348 3.920 33.351 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 32.854 4.896 34.146 0.00 0.00 0.117 A ATOM 10 C UNL d 1 32.641 6.194 33.724 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 33.700 9.877 30.944 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 34.457 10.432 31.354 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 33.919 9.867 29.937 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -3.8 2.021 4.242 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 32.553 4.505 33.163 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 33.563 5.186 31.203 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 33.011 5.401 32.459 0.00 0.00 0.265 C ATOM 4 H UNL d 1 33.680 5.966 30.559 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 32.991 6.813 32.925 0.00 0.00 0.036 A ATOM 6 C UNL d 1 31.959 7.286 33.737 0.00 0.00 0.036 A ATOM 7 C UNL d 1 31.991 8.616 34.109 0.00 0.00 0.117 A ATOM 8 N UNL d 1 32.962 9.474 33.736 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 33.940 8.990 32.937 0.00 0.00 0.117 A ATOM 10 C UNL d 1 33.998 7.679 32.504 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 33.592 3.878 30.677 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 34.454 3.429 30.998 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 32.846 3.349 31.152 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL