MODEL 1 REMARK VINA RESULT: -4.4 0.000 0.000 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 9.009 -14.136 8.236 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 8.827 -16.282 7.246 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 7.085 -14.856 7.160 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 6.590 -17.060 6.695 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 9.439 -15.485 8.293 0.00 0.00 0.314 C ATOM 6 C UNL d 1 7.473 -16.167 7.013 0.00 0.00 0.725 C ATOM 7 C UNL d 1 7.596 -14.100 8.270 0.00 0.00 0.313 C ATOM 8 C UNL d 1 6.192 -14.186 6.237 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 9.727 -16.746 6.178 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 9.769 -15.919 4.922 0.00 0.00 0.021 A ATOM 11 S UNL d 1 9.308 -16.602 3.406 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 9.615 -15.106 2.662 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 9.339 -14.909 0.980 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 10.060 -14.137 3.420 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 10.152 -14.605 4.719 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 6.924 -18.357 6.768 0.00 0.00 0.001 N ATOM 17 O UNL d 1 7.000 -18.942 7.861 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 7.082 -18.961 5.693 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2 REMARK VINA RESULT: -3.8 1.926 3.981 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 7.867 -17.653 8.037 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 8.477 -15.490 7.286 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 10.020 -17.131 7.351 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 10.854 -14.989 7.171 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 7.603 -16.265 8.146 0.00 0.00 0.314 C ATOM 6 C UNL d 1 9.826 -15.772 7.263 0.00 0.00 0.725 C ATOM 7 C UNL d 1 9.238 -17.884 8.293 0.00 0.00 0.313 C ATOM 8 C UNL d 1 10.967 -17.852 6.526 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 7.836 -14.835 6.135 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 8.344 -15.217 4.771 0.00 0.00 0.021 A ATOM 11 S UNL d 1 9.224 -14.083 3.813 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 9.386 -15.262 2.603 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 10.262 -14.910 1.170 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 8.824 -16.425 2.815 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 8.222 -16.397 4.061 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 10.676 -13.666 7.306 0.00 0.00 0.001 N ATOM 17 O UNL d 1 11.141 -12.866 6.476 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 9.969 -13.284 8.254 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 3 REMARK VINA RESULT: -3.8 3.155 4.689 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 9.151 -14.546 3.106 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 8.960 -16.455 4.496 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 10.241 -14.719 5.145 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 10.601 -16.697 6.274 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 8.945 -15.947 3.137 0.00 0.00 0.314 C ATOM 6 C UNL d 1 9.955 -16.047 5.359 0.00 0.00 0.725 C ATOM 7 C UNL d 1 10.347 -14.240 3.795 0.00 0.00 0.313 C ATOM 8 C UNL d 1 10.426 -13.766 6.220 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 7.672 -16.933 5.021 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 7.087 -16.167 6.176 0.00 0.00 0.021 A ATOM 11 S UNL d 1 6.695 -14.494 6.012 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 6.140 -14.487 7.617 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 5.479 -13.055 8.293 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 6.239 -15.603 8.293 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 6.787 -16.568 7.466 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 10.478 -18.032 6.331 0.00 0.00 0.001 N ATOM 17 O UNL d 1 11.096 -18.769 5.544 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 9.779 -18.497 7.248 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 4 REMARK VINA RESULT: -3.7 2.075 2.742 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 5.709 -15.995 6.360 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 7.955 -16.616 6.792 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 6.692 -17.867 5.408 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 8.613 -18.878 6.187 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 6.764 -15.967 7.306 0.00 0.00 0.314 C ATOM 6 C UNL d 1 7.840 -17.838 6.164 0.00 0.00 0.725 C ATOM 7 C UNL d 1 5.480 -17.333 5.964 0.00 0.00 0.313 C ATOM 8 C UNL d 1 6.644 -18.398 4.061 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 9.096 -15.735 6.500 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 9.158 -15.146 5.118 0.00 0.00 0.021 A ATOM 11 S UNL d 1 9.629 -16.116 3.770 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 9.410 -14.773 2.754 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 9.663 -14.924 1.063 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 9.047 -13.647 3.313 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 8.906 -13.860 4.673 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 9.606 -18.929 7.087 0.00 0.00 0.001 N ATOM 17 O UNL d 1 10.793 -18.787 6.746 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 9.282 -19.052 8.281 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 5 REMARK VINA RESULT: -3.7 3.182 4.391 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 8.817 -18.094 3.811 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 8.720 -16.413 5.478 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 7.119 -17.995 5.387 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 6.604 -16.131 6.643 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 9.147 -16.754 4.134 0.00 0.00 0.314 C ATOM 6 C UNL d 1 7.453 -16.762 5.894 0.00 0.00 0.725 C ATOM 7 C UNL d 1 7.433 -18.291 4.017 0.00 0.00 0.313 C ATOM 8 C UNL d 1 6.477 -19.028 6.174 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 9.793 -16.204 6.463 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 10.328 -14.804 6.592 0.00 0.00 0.021 A ATOM 11 S UNL d 1 11.084 -14.284 8.054 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 11.357 -12.764 7.349 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 12.185 -11.544 8.228 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 10.917 -12.577 6.131 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 10.322 -13.749 5.697 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 6.839 -14.847 6.952 0.00 0.00 0.001 N ATOM 17 O UNL d 1 6.665 -13.942 6.119 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 7.169 -14.599 8.125 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 6 REMARK VINA RESULT: -3.6 3.569 4.822 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 10.458 -17.950 7.507 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 9.853 -15.765 6.817 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 9.011 -17.555 5.738 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 8.818 -15.543 4.627 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 10.876 -16.598 7.420 0.00 0.00 0.314 C ATOM 6 C UNL d 1 9.218 -16.197 5.672 0.00 0.00 0.725 C ATOM 7 C UNL d 1 10.070 -18.396 6.222 0.00 0.00 0.313 C ATOM 8 C UNL d 1 7.764 -18.186 5.357 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 9.195 -14.800 7.711 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 9.679 -13.377 7.644 0.00 0.00 0.021 A ATOM 11 S UNL d 1 11.367 -13.028 7.553 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 11.000 -11.371 7.497 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 12.260 -10.215 7.349 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 9.739 -11.030 7.570 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 8.979 -12.184 7.658 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 9.213 -14.271 4.467 0.00 0.00 0.001 N ATOM 17 O UNL d 1 10.387 -13.994 4.170 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 8.339 -13.392 4.560 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 7 REMARK VINA RESULT: -3.6 3.125 4.153 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 9.879 -17.145 4.179 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 8.186 -16.200 5.543 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 9.871 -17.360 6.488 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 8.029 -17.010 7.830 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 8.516 -16.761 4.246 0.00 0.00 0.314 C ATOM 6 C UNL d 1 8.612 -16.844 6.685 0.00 0.00 0.725 C ATOM 7 C UNL d 1 10.163 -18.025 5.249 0.00 0.00 0.313 C ATOM 8 C UNL d 1 10.933 -17.251 7.467 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 7.895 -14.758 5.568 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 9.014 -13.850 5.998 0.00 0.00 0.021 A ATOM 11 S UNL d 1 8.892 -12.937 7.457 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 10.441 -12.304 7.167 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 11.154 -11.223 8.293 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 11.048 -12.677 6.069 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 10.226 -13.563 5.395 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 6.728 -16.702 7.947 0.00 0.00 0.001 N ATOM 17 O UNL d 1 6.364 -15.562 8.283 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 5.908 -17.583 7.637 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 8 REMARK VINA RESULT: -3.5 3.666 4.572 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 10.043 -14.376 4.098 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 8.416 -14.545 5.812 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 9.484 -16.394 5.094 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 7.561 -16.767 6.310 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 8.853 -13.824 4.632 0.00 0.00 0.314 C ATOM 6 C UNL d 1 8.398 -15.924 5.793 0.00 0.00 0.725 C ATOM 7 C UNL d 1 9.846 -15.755 3.859 0.00 0.00 0.313 C ATOM 8 C UNL d 1 10.302 -17.500 5.551 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 8.524 -13.822 7.088 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 9.855 -13.194 7.399 0.00 0.00 0.021 A ATOM 11 S UNL d 1 9.995 -11.486 7.603 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 11.654 -11.679 7.911 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 12.624 -10.314 8.285 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 12.141 -12.892 7.850 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 11.107 -13.763 7.552 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 6.397 -16.310 6.797 0.00 0.00 0.001 N ATOM 17 O UNL d 1 5.479 -15.952 6.039 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 6.253 -16.329 8.031 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 9 REMARK VINA RESULT: -3.5 3.512 4.461 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 9.906 -14.420 3.870 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 8.481 -14.840 5.716 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 9.231 -16.558 4.465 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 7.433 -17.032 5.828 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 8.860 -13.905 4.674 0.00 0.00 0.314 C ATOM 6 C UNL d 1 8.298 -16.169 5.397 0.00 0.00 0.725 C ATOM 7 C UNL d 1 9.519 -15.682 3.363 0.00 0.00 0.313 C ATOM 8 C UNL d 1 9.959 -17.807 4.547 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 8.823 -14.448 7.092 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 9.447 -13.091 7.273 0.00 0.00 0.021 A ATOM 11 S UNL d 1 11.158 -12.890 7.163 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 10.960 -11.227 7.443 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 12.325 -10.187 7.453 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 9.743 -10.791 7.644 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 8.873 -11.863 7.550 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 6.396 -16.600 6.563 0.00 0.00 0.001 N ATOM 17 O UNL d 1 5.479 -15.934 6.053 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 6.360 -16.955 7.753 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL