REMARK Name = BDB058798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.770 -0.704 -0.114 0.00 0.00 +0.060 A ATOM 2 C LIG 1 0.050 -1.909 -0.307 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.374 -1.864 -0.256 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -2.081 -3.067 -0.505 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.435 -4.277 -0.763 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.054 -4.322 -0.785 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -2.050 -0.632 0.030 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -1.289 0.535 0.172 0.00 0.00 +0.025 A ATOM 9 C LIG 1 0.676 -3.154 -0.565 0.00 0.00 +0.010 A ATOM 10 C LIG 1 0.100 0.499 0.107 0.00 0.00 +0.027 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -3.461 -0.619 0.082 0.00 0.00 -0.331 N ATOM 12 H LIG 1 -3.764 -1.416 0.651 0.00 0.00 +0.147 HD BRANCH 11 13 ATOM 13 CA LIG 1 -4.221 0.585 0.464 0.00 0.00 +0.181 C BRANCH 13 14 ATOM 14 C LIG 1 -4.221 0.769 1.984 0.00 0.00 +0.325 C ATOM 15 O LIG 1 -4.200 -0.116 2.825 0.00 0.00 -0.249 OA BRANCH 14 16 ATOM 16 OXT LIG 1 -4.296 2.064 2.356 0.00 0.00 -0.479 OA ATOM 17 HXT LIG 1 -4.274 2.024 3.338 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 13 14 BRANCH 13 18 ATOM 18 C LIG 1 -5.674 0.420 -0.001 0.00 0.00 +0.056 C BRANCH 18 19 ATOM 19 C LIG 1 -5.776 0.348 -1.521 0.00 0.00 +0.168 C BRANCH 19 20 ATOM 20 S LIG 1 -7.459 0.205 -2.100 0.00 0.00 -0.034 S ATOM 21 O LIG 1 -8.140 -0.788 -1.293 0.00 0.00 -0.175 OA ATOM 22 O LIG 1 -7.411 0.078 -3.545 0.00 0.00 -0.175 OA ATOM 23 C LIG 1 -8.181 1.788 -1.740 0.00 0.00 +0.194 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 11 13 ENDBRANCH 7 11 BRANCH 1 24 ATOM 24 N LIG 1 2.205 -0.595 -0.166 0.00 0.00 -0.192 N BRANCH 24 25 ATOM 25 S LIG 1 3.051 -1.143 1.202 0.00 0.00 +0.075 S ATOM 26 O LIG 1 3.624 -2.437 0.893 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 2.250 -0.941 2.391 0.00 0.00 -0.150 OA BRANCH 25 31 ATOM 28 C LIG 1 6.487 1.863 1.477 0.00 0.00 +0.120 A ATOM 29 C LIG 1 5.190 2.227 1.855 0.00 0.00 +0.047 A ATOM 30 C LIG 1 4.142 1.308 1.779 0.00 0.00 +0.032 A ATOM 31 C LIG 1 4.397 0.018 1.309 0.00 0.00 +0.109 A ATOM 32 C LIG 1 5.691 -0.365 0.950 0.00 0.00 +0.032 A ATOM 33 C LIG 1 6.734 0.564 1.028 0.00 0.00 +0.047 A BRANCH 28 35 ATOM 34 C LIG 1 8.759 2.534 1.267 0.00 0.00 +0.277 C ATOM 35 O LIG 1 7.413 2.864 1.590 0.00 0.00 -0.495 OA ENDBRANCH 28 35 ENDBRANCH 25 31 ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 2.842 -0.755 -1.495 0.00 0.00 +0.251 C BRANCH 36 37 ATOM 37 C LIG 1 3.812 0.353 -1.821 0.00 0.00 +0.324 C ATOM 38 O LIG 1 4.879 0.218 -2.400 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 O LIG 1 3.392 1.582 -1.455 0.00 0.00 -0.479 OA ATOM 40 H LIG 1 4.134 2.175 -1.698 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 1 24 TORSDOF 14