MODEL 1 REMARK VINA RESULT: -7.5 0.000 0.000 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -47.176 9.626 -42.802 0.00 0.00 +0.015 C ATOM 2 C LIG 1 -47.732 8.249 -43.278 0.00 0.00 +0.021 C ATOM 3 C LIG 1 -45.899 9.233 -41.999 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 -49.976 11.657 -40.114 0.00 0.00 +0.117 A ATOM 5 C LIG 1 -49.591 12.273 -41.293 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -48.692 11.635 -42.156 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -48.169 10.361 -41.862 0.00 0.00 -0.037 A ATOM 8 C LIG 1 -48.586 9.768 -40.651 0.00 0.00 +0.008 A ATOM 9 C LIG 1 -49.479 10.406 -39.783 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 -50.847 12.317 -39.300 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 -51.116 11.717 -38.586 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 -46.804 10.521 -44.019 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -45.800 11.507 -43.923 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -45.456 12.320 -45.010 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -46.110 12.156 -46.221 0.00 0.00 +0.117 A ATOM 16 C LIG 1 -47.109 11.205 -46.352 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -47.462 10.405 -45.259 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 -45.800 12.914 -47.309 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 -46.236 12.531 -48.087 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 2 REMARK VINA RESULT: -7.4 0.044 5.621 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -47.154 9.656 -42.770 0.00 0.00 +0.015 C ATOM 2 C LIG 1 -45.875 9.239 -41.979 0.00 0.00 +0.021 C ATOM 3 C LIG 1 -47.734 8.290 -43.247 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 -46.154 12.149 -46.231 0.00 0.00 +0.117 A ATOM 5 C LIG 1 -47.160 11.204 -46.336 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -47.483 10.398 -45.238 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -46.813 10.530 -44.007 0.00 0.00 -0.037 A ATOM 8 C LIG 1 -45.794 11.504 -43.941 0.00 0.00 +0.008 A ATOM 9 C LIG 1 -45.463 12.307 -45.039 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 -45.866 12.906 -47.327 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 -44.904 13.025 -47.375 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 -48.163 10.386 -41.841 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -48.596 9.805 -40.629 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -49.506 10.450 -39.783 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -49.997 11.698 -40.132 0.00 0.00 +0.117 A ATOM 16 C LIG 1 -49.604 12.298 -41.317 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -48.707 11.643 -42.169 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 -50.873 12.370 -39.333 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 -51.615 12.677 -39.880 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 3 REMARK VINA RESULT: -7.4 0.191 5.621 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -47.136 9.623 -42.908 0.00 0.00 +0.015 C ATOM 2 C LIG 1 -45.864 9.185 -42.119 0.00 0.00 +0.021 C ATOM 3 C LIG 1 -47.745 8.266 -43.377 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 -46.177 12.027 -46.442 0.00 0.00 +0.117 A ATOM 5 C LIG 1 -45.522 12.275 -45.248 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -45.826 11.516 -44.111 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -46.783 10.485 -44.150 0.00 0.00 -0.037 A ATOM 8 C LIG 1 -47.428 10.264 -45.385 0.00 0.00 +0.008 A ATOM 9 C LIG 1 -47.132 11.025 -46.522 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 -45.856 12.795 -47.521 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 -44.988 12.513 -47.853 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 -48.129 10.376 -41.978 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -48.612 11.660 -42.310 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -49.505 12.351 -41.481 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -49.939 11.763 -40.303 0.00 0.00 +0.117 A ATOM 16 C LIG 1 -49.480 10.508 -39.938 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -48.574 9.828 -40.760 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 -50.817 12.392 -39.473 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 -51.113 11.757 -38.800 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 4 REMARK VINA RESULT: -7.3 1.587 5.708 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -47.243 10.665 -43.739 0.00 0.00 +0.015 C ATOM 2 C LIG 1 -46.920 9.146 -43.589 0.00 0.00 +0.021 C ATOM 3 C LIG 1 -47.956 10.738 -45.123 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 -43.624 13.129 -43.898 0.00 0.00 +0.117 A ATOM 5 C LIG 1 -43.901 12.393 -42.758 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -45.058 11.608 -42.695 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -45.956 11.532 -43.778 0.00 0.00 -0.037 A ATOM 8 C LIG 1 -45.637 12.296 -44.920 0.00 0.00 +0.008 A ATOM 9 C LIG 1 -44.485 13.089 -44.984 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 -42.491 13.886 -43.913 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 -41.792 13.385 -44.363 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 -48.194 11.141 -42.606 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -48.472 10.322 -41.491 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -49.328 10.737 -40.463 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -49.919 11.989 -40.530 0.00 0.00 +0.117 A ATOM 16 C LIG 1 -49.679 12.819 -41.613 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -48.837 12.394 -42.647 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 -50.748 12.441 -39.547 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 -51.590 11.960 -39.609 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 5 REMARK VINA RESULT: -7.3 2.349 3.755 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -47.243 10.801 -43.632 0.00 0.00 +0.015 C ATOM 2 C LIG 1 -45.892 11.575 -43.548 0.00 0.00 +0.021 C ATOM 3 C LIG 1 -47.840 11.279 -44.991 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 -49.980 11.948 -40.409 0.00 0.00 +0.117 A ATOM 5 C LIG 1 -49.324 10.731 -40.349 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -48.452 10.352 -41.377 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -48.209 11.191 -42.481 0.00 0.00 -0.037 A ATOM 8 C LIG 1 -48.897 12.423 -42.505 0.00 0.00 +0.008 A ATOM 9 C LIG 1 -49.775 12.802 -41.483 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 -50.826 12.273 -39.391 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 -51.738 12.227 -39.722 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 -46.999 9.266 -43.650 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -45.841 8.702 -43.075 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -45.607 7.321 -43.085 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -46.537 6.475 -43.669 0.00 0.00 +0.117 A ATOM 16 C LIG 1 -47.682 6.991 -44.253 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -47.904 8.373 -44.256 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 -46.359 5.124 -43.691 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 -46.444 4.817 -44.608 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 6 REMARK VINA RESULT: -7.3 2.331 5.567 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -47.313 10.840 -43.616 0.00 0.00 +0.015 C ATOM 2 C LIG 1 -47.869 11.353 -44.980 0.00 0.00 +0.021 C ATOM 3 C LIG 1 -45.955 11.595 -43.481 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 -46.621 6.515 -43.692 0.00 0.00 +0.117 A ATOM 5 C LIG 1 -45.710 7.342 -43.059 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -45.918 8.727 -43.034 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -47.051 9.310 -43.633 0.00 0.00 -0.037 A ATOM 8 C LIG 1 -47.956 8.433 -44.268 0.00 0.00 +0.008 A ATOM 9 C LIG 1 -47.746 7.049 -44.301 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 -46.374 5.175 -43.700 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 -45.412 5.039 -43.693 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 -48.270 11.223 -42.452 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -48.456 10.368 -41.345 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -49.315 10.698 -40.290 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -50.003 11.901 -40.321 0.00 0.00 +0.117 A ATOM 16 C LIG 1 -49.855 12.764 -41.394 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -49.008 12.422 -42.455 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 -50.840 12.272 -39.311 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 -51.753 12.239 -39.640 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 7 REMARK VINA RESULT: -7.3 1.553 2.334 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -47.200 10.519 -43.619 0.00 0.00 +0.015 C ATOM 2 C LIG 1 -47.907 10.405 -45.004 0.00 0.00 +0.021 C ATOM 3 C LIG 1 -46.780 9.048 -43.315 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 -49.922 11.877 -40.467 0.00 0.00 +0.117 A ATOM 5 C LIG 1 -49.657 12.704 -41.545 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -48.784 12.282 -42.554 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -48.167 11.017 -42.511 0.00 0.00 -0.037 A ATOM 8 C LIG 1 -48.464 10.204 -41.396 0.00 0.00 +0.008 A ATOM 9 C LIG 1 -49.331 10.626 -40.381 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 -50.772 12.332 -39.503 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 -50.370 12.164 -38.635 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 -45.950 11.438 -43.712 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -45.688 12.203 -44.868 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -44.565 13.034 -44.967 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -43.683 13.119 -43.901 0.00 0.00 +0.117 A ATOM 16 C LIG 1 -43.900 12.377 -42.752 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -45.014 11.534 -42.664 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 -42.584 13.925 -43.947 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 -42.155 13.910 -43.076 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 8 REMARK VINA RESULT: -7.2 1.519 2.372 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -47.145 10.375 -43.479 0.00 0.00 +0.015 C ATOM 2 C LIG 1 -47.857 10.145 -44.847 0.00 0.00 +0.021 C ATOM 3 C LIG 1 -46.655 8.947 -43.091 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 -49.917 11.890 -40.445 0.00 0.00 +0.117 A ATOM 5 C LIG 1 -49.333 10.646 -40.277 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -48.450 10.150 -41.244 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -48.124 10.896 -42.394 0.00 0.00 -0.037 A ATOM 8 C LIG 1 -48.741 12.158 -42.527 0.00 0.00 +0.008 A ATOM 9 C LIG 1 -49.630 12.654 -41.566 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 -50.777 12.330 -39.483 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 -50.259 12.595 -38.705 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 -45.939 11.343 -43.642 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -44.986 11.506 -42.614 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -43.896 12.374 -42.747 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -43.734 13.094 -43.920 0.00 0.00 +0.117 A ATOM 16 C LIG 1 -44.652 12.968 -44.950 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -45.751 12.112 -44.807 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 -42.682 13.941 -44.099 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 -41.862 13.419 -44.095 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 9 REMARK VINA RESULT: -7.2 2.092 5.537 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -47.011 9.412 -42.710 0.00 0.00 +0.015 C ATOM 2 C LIG 1 -45.741 10.266 -43.012 0.00 0.00 +0.021 C ATOM 3 C LIG 1 -46.442 8.211 -41.896 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 -48.905 7.872 -46.348 0.00 0.00 +0.117 A ATOM 5 C LIG 1 -48.399 9.161 -46.333 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -47.797 9.665 -45.174 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -47.678 8.883 -44.008 0.00 0.00 -0.037 A ATOM 8 C LIG 1 -48.206 7.576 -44.065 0.00 0.00 +0.008 A ATOM 9 C LIG 1 -48.815 7.071 -45.220 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 -49.489 7.425 -47.495 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 -49.224 6.502 -47.637 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 -48.029 10.220 -41.857 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -48.476 11.495 -42.263 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -49.391 12.235 -41.504 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -49.884 11.705 -40.322 0.00 0.00 +0.117 A ATOM 16 C LIG 1 -49.463 10.460 -39.884 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -48.535 9.731 -40.637 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 -50.786 12.382 -39.558 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 -51.583 11.835 -39.464 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL