REMARK Name = BDB038916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.798 1.179 0.756 0.00 0.00 +0.096 A ATOM 2 C LIG 1 -3.797 0.502 0.049 0.00 0.00 +0.074 A ATOM 3 N LIG 1 -3.778 -0.718 -0.594 0.00 0.00 -0.352 N ATOM 4 H LIG 1 -2.969 -1.321 -0.652 0.00 0.00 +0.166 HD ATOM 5 C LIG 1 -5.000 -0.999 -1.157 0.00 0.00 +0.050 A ATOM 6 C LIG 1 -5.833 0.087 -0.892 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -7.160 0.056 -1.374 0.00 0.00 +0.013 A ATOM 8 C LIG 1 -7.602 -1.058 -2.097 0.00 0.00 +0.039 A ATOM 9 C LIG 1 -6.740 -2.119 -2.339 0.00 0.00 +0.125 A ATOM 10 F LIG 1 -7.185 -3.175 -3.035 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -5.424 -2.120 -1.880 0.00 0.00 +0.064 A ATOM 12 C LIG 1 -5.069 1.039 -0.145 0.00 0.00 +0.012 A ATOM 13 C LIG 1 -5.347 2.310 0.381 0.00 0.00 +0.045 A ATOM 14 CA LIG 1 -4.311 2.953 1.050 0.00 0.00 +0.149 A ATOM 15 N LIG 1 -3.077 2.420 1.230 0.00 0.00 -0.238 NA ENDROOT BRANCH 1 19 ATOM 16 C LIG 1 1.146 -0.373 1.393 0.00 0.00 +0.052 A ATOM 17 C LIG 1 0.032 -1.146 1.724 0.00 0.00 +0.025 A ATOM 18 C LIG 1 -1.256 -0.643 1.518 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -1.456 0.646 0.996 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -0.322 1.431 0.729 0.00 0.00 +0.012 A ATOM 21 C LIG 1 0.968 0.929 0.931 0.00 0.00 +0.025 A BRANCH 16 22 ATOM 22 N LIG 1 2.484 -0.824 1.652 0.00 0.00 -0.196 N ATOM 23 C LIG 1 2.937 -0.646 3.049 0.00 0.00 +0.158 C BRANCH 22 24 ATOM 24 S LIG 1 2.965 -2.268 0.889 0.00 0.00 +0.114 S ATOM 25 O LIG 1 1.976 -2.665 -0.089 0.00 0.00 -0.138 OA ATOM 26 O LIG 1 3.427 -3.191 1.902 0.00 0.00 -0.138 OA BRANCH 24 31 ATOM 27 C LIG 1 6.534 1.113 -0.851 0.00 0.00 +0.105 C ATOM 28 N LIG 1 6.530 -0.280 -1.288 0.00 0.00 -0.303 NA ATOM 29 C LIG 1 6.731 -1.214 -0.159 0.00 0.00 +0.101 C ATOM 30 C LIG 1 5.525 -1.364 0.792 0.00 0.00 +0.126 C ATOM 31 N LIG 1 4.307 -1.723 0.026 0.00 0.00 -0.161 NA ATOM 32 C LIG 1 4.033 -0.775 -1.087 0.00 0.00 +0.126 C ATOM 33 C LIG 1 5.277 -0.634 -1.990 0.00 0.00 +0.101 C ENDBRANCH 24 31 ENDBRANCH 22 24 ENDBRANCH 16 22 ENDBRANCH 1 19 BRANCH 14 34 ATOM 34 C LIG 1 -4.502 4.324 1.625 0.00 0.00 +0.355 C ATOM 35 O LIG 1 -3.670 5.002 2.201 0.00 0.00 -0.243 OA BRANCH 34 36 ATOM 36 OXT LIG 1 -5.755 4.799 1.451 0.00 0.00 -0.476 OA ATOM 37 HXT LIG 1 -5.716 5.682 1.877 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 14 34 TORSDOF 6