REMARK Name = BDB044748 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.472 -0.867 0.540 0.00 0.00 -0.045 A ATOM 2 C LIG 1 -3.061 -0.085 1.624 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.701 0.072 1.902 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.731 -0.544 1.108 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -1.136 -1.325 0.027 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.498 -1.484 -0.256 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -4.942 -1.024 0.211 0.00 0.00 +0.068 C BRANCH 7 8 ATOM 8 CA LIG 1 -5.424 0.001 -0.825 0.00 0.00 +0.184 C BRANCH 8 9 ATOM 9 N LIG 1 -6.546 -0.506 -1.659 0.00 0.00 -0.335 N ATOM 10 H LIG 1 -6.490 -0.098 -2.593 0.00 0.00 +0.147 HD BRANCH 9 12 ATOM 11 C LIG 1 -8.131 -1.173 0.155 0.00 0.00 +0.060 C ATOM 12 C LIG 1 -7.873 -0.716 -1.263 0.00 0.00 +0.005 C ATOM 13 C LIG 1 -8.869 -0.570 -2.162 0.00 0.00 +0.069 C BRANCH 13 14 ATOM 14 C LIG 1 -10.322 -0.735 -1.905 0.00 0.00 +0.187 C ATOM 15 O LIG 1 -10.963 -1.544 -2.568 0.00 0.00 -0.287 OA BRANCH 14 16 ATOM 16 C LIG 1 -10.996 0.130 -0.895 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -10.443 1.337 -0.449 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -11.121 2.110 0.498 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -12.355 1.688 0.992 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -12.918 0.497 0.539 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -12.243 -0.279 -0.404 0.00 0.00 +0.012 A ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 9 12 ENDBRANCH 8 9 BRANCH 8 22 ATOM 22 C LIG 1 -5.767 1.363 -0.208 0.00 0.00 +0.326 C ATOM 23 O LIG 1 -5.822 1.661 0.975 0.00 0.00 -0.249 OA BRANCH 22 24 ATOM 24 OXT LIG 1 -6.037 2.302 -1.148 0.00 0.00 -0.479 OA ATOM 25 HXT LIG 1 -6.232 3.107 -0.625 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 8 22 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 26 ATOM 26 O LIG 1 0.555 -0.295 1.495 0.00 0.00 -0.489 OA BRANCH 26 27 ATOM 27 C LIG 1 1.624 -0.899 0.767 0.00 0.00 +0.270 C BRANCH 27 28 ATOM 28 C LIG 1 2.028 -0.044 -0.435 0.00 0.00 +0.270 C BRANCH 28 29 ATOM 29 O LIG 1 3.125 -0.626 -1.139 0.00 0.00 -0.489 OA BRANCH 29 30 ATOM 30 C LIG 1 4.395 -0.304 -0.753 0.00 0.00 +0.121 A ATOM 31 C LIG 1 4.757 0.487 0.335 0.00 0.00 +0.046 A ATOM 32 C LIG 1 6.109 0.730 0.612 0.00 0.00 +0.011 A ATOM 33 C LIG 1 7.118 0.178 -0.185 0.00 0.00 -0.025 A ATOM 34 C LIG 1 6.749 -0.605 -1.283 0.00 0.00 +0.011 A ATOM 35 C LIG 1 5.399 -0.847 -1.558 0.00 0.00 +0.046 A BRANCH 33 36 ATOM 36 C LIG 1 8.520 0.487 0.128 0.00 0.00 +0.008 C ATOM 37 C LIG 1 9.529 -0.389 -0.004 0.00 0.00 +0.008 C BRANCH 37 38 ATOM 38 C LIG 1 10.928 -0.071 0.313 0.00 0.00 -0.025 A ATOM 39 C LIG 1 11.287 0.679 1.440 0.00 0.00 +0.008 A ATOM 40 C LIG 1 12.631 0.937 1.726 0.00 0.00 +0.004 A ATOM 41 C LIG 1 13.641 0.450 0.891 0.00 0.00 -0.050 A ATOM 42 C LIG 1 15.083 0.700 1.217 0.00 0.00 +0.044 C ATOM 43 C LIG 1 13.287 -0.326 -0.218 0.00 0.00 +0.004 A ATOM 44 C LIG 1 11.943 -0.585 -0.503 0.00 0.00 +0.008 A ENDBRANCH 37 38 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 15