REMARK Name = BDB008082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.071 0.401 0.799 0.00 0.00 +0.174 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.555 1.780 0.777 0.00 0.00 +0.018 A ATOM 3 C LIG 1 0.674 2.594 -0.409 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.281 3.791 -0.041 0.00 0.00 +0.049 A ATOM 5 C LIG 1 1.555 4.821 -0.949 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.194 4.615 -2.282 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.582 3.434 -2.690 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 1.510 5.849 -3.442 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 1.510 3.725 1.308 0.00 0.00 -0.349 N ATOM 10 H LIG 1 1.929 4.460 1.864 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 0.317 2.417 -1.764 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 1.115 2.512 1.828 0.00 0.00 +0.130 A BRANCH 12 13 ATOM 13 C LIG 1 1.315 2.245 3.229 0.00 0.00 +0.354 C ATOM 14 O LIG 1 1.730 3.041 4.058 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 1.048 0.974 3.564 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 1.235 0.924 4.523 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 0.983 -0.705 1.091 0.00 0.00 +0.235 C ATOM 18 N LIG 1 2.051 -0.719 0.214 0.00 0.00 -0.310 N ATOM 19 H LIG 1 2.156 0.044 -0.440 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 0.852 -1.537 1.988 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 3.147 -1.652 0.340 0.00 0.00 +0.139 C BRANCH 21 22 ATOM 22 C LIG 1 3.308 -2.460 -0.922 0.00 0.00 -0.030 A ATOM 23 C LIG 1 3.001 -3.828 -0.931 0.00 0.00 +0.005 A ATOM 24 C LIG 1 3.143 -4.581 -2.098 0.00 0.00 +0.000 A ATOM 25 C LIG 1 3.590 -3.973 -3.269 0.00 0.00 +0.000 A ATOM 26 C LIG 1 3.899 -2.614 -3.274 0.00 0.00 +0.000 A ATOM 27 C LIG 1 3.760 -1.860 -2.107 0.00 0.00 +0.005 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 1 17 BRANCH 1 28 ATOM 28 N LIG 1 -1.153 0.411 1.797 0.00 0.00 -0.291 NA ATOM 29 H LIG 1 -0.789 -0.093 2.617 0.00 0.00 +0.124 HD BRANCH 28 30 ATOM 30 CA LIG 1 -2.436 -0.198 1.403 0.00 0.00 +0.141 C BRANCH 30 31 ATOM 31 C LIG 1 -2.291 -1.710 1.091 0.00 0.00 +0.230 C ATOM 32 N LIG 1 -1.913 -2.027 -0.199 0.00 0.00 -0.312 N ATOM 33 H LIG 1 -2.029 -1.328 -0.918 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 -2.465 -2.565 1.957 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 CA LIG 1 -1.802 -3.408 -0.632 0.00 0.00 +0.132 C BRANCH 35 36 ATOM 36 C LIG 1 -0.691 -4.195 0.067 0.00 0.00 +0.174 C BRANCH 36 37 ATOM 37 O LIG 1 -0.260 -5.277 -0.761 0.00 0.00 -0.393 OA ATOM 38 H LIG 1 0.263 -4.885 -1.482 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 30 31 BRANCH 30 39 ATOM 39 CB LIG 1 -3.216 0.576 0.318 0.00 0.00 +0.031 C BRANCH 39 41 ATOM 40 CD1 LIG 1 -3.017 2.950 1.288 0.00 0.00 +0.007 C ATOM 41 CG LIG 1 -3.954 1.839 0.815 0.00 0.00 -0.015 C ATOM 42 CD2 LIG 1 -4.853 2.378 -0.303 0.00 0.00 +0.007 C ENDBRANCH 39 41 ENDBRANCH 30 39 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 14