REMARK Name = BDB043720 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 1.467 0.563 -3.189 0.00 0.00 +0.269 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.857 1.471 -2.979 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.446 2.281 -3.448 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.005 0.436 -2.713 0.00 0.00 +0.245 C ATOM 5 O LIG 1 -0.349 -0.597 -2.134 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.168 1.689 -2.357 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.111 0.468 -2.352 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.503 -0.027 -3.764 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.959 -1.501 -3.746 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.478 -1.701 -3.753 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.219 -0.580 -3.042 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.934 0.783 -3.680 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.593 0.845 -4.415 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.068 2.484 -1.014 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.265 3.274 -0.848 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.440 3.759 -1.674 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -1.789 1.773 0.337 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -0.540 1.099 0.376 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 0.126 1.646 -0.083 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -2.898 0.820 0.807 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -3.198 1.703 3.183 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -2.933 0.478 2.312 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -1.697 -0.276 2.791 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 2.294 -0.185 -2.220 0.00 0.00 -0.294 N ATOM 25 H LIG 1 2.074 -1.169 -2.241 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.249 0.344 -0.925 0.00 0.00 +0.233 C ATOM 27 O LIG 1 1.838 1.490 -0.710 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 2.673 -0.603 0.227 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 2.672 0.196 1.491 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 1.823 0.773 1.538 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 3.985 1.189 1.768 0.00 0.00 +0.098 S ATOM 32 O LIG 1 3.634 2.030 2.888 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 4.424 1.786 0.531 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 5.181 0.107 2.257 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 4.825 -0.882 3.316 0.00 0.00 +0.138 C ATOM 36 C LIG 1 4.829 -0.260 4.710 0.00 0.00 +0.177 C ATOM 37 O LIG 1 6.102 0.318 5.025 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 6.465 1.323 4.063 0.00 0.00 +0.177 C ATOM 39 C LIG 1 6.484 0.770 2.630 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 1.618 -1.724 0.354 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 1.964 -2.802 1.359 0.00 0.00 -0.045 A ATOM 42 C LIG 1 2.677 -3.948 0.973 0.00 0.00 +0.004 A ATOM 43 C LIG 1 2.993 -4.935 1.911 0.00 0.00 +0.000 A ATOM 44 C LIG 1 2.608 -4.780 3.243 0.00 0.00 +0.000 A ATOM 45 C LIG 1 1.891 -3.651 3.636 0.00 0.00 +0.000 A ATOM 46 C LIG 1 1.567 -2.672 2.698 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 2.057 1.916 -3.538 0.00 0.00 +0.335 C ATOM 48 O LIG 1 3.249 2.181 -3.651 0.00 0.00 -0.248 OA BRANCH 47 49 ATOM 49 OXT LIG 1 1.170 2.885 -3.855 0.00 0.00 -0.479 OA ATOM 50 HXT LIG 1 1.756 3.643 -4.075 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 1 47 TORSDOF 19