REMARK Name = BDB003744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.782 1.186 -0.730 0.00 0.00 -0.296 N ATOM 2 H LIG 1 0.586 1.336 0.260 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 2.007 0.617 -1.010 0.00 0.00 +0.268 C ATOM 4 O LIG 1 2.316 0.150 -2.097 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 -3.188 -1.692 -0.422 0.00 0.00 -0.010 C ATOM 6 C LIG 1 -2.143 -2.520 -1.151 0.00 0.00 +0.108 C ATOM 7 S LIG 1 -0.505 -1.718 -1.152 0.00 0.00 -0.131 S ATOM 8 C LIG 1 -1.117 -0.203 -1.925 0.00 0.00 +0.169 C ATOM 9 N LIG 1 -2.178 0.353 -1.116 0.00 0.00 -0.249 N ATOM 10 C LIG 1 -1.707 1.616 -1.056 0.00 0.00 +0.244 C ATOM 11 O LIG 1 -2.154 2.627 -0.569 0.00 0.00 -0.273 OA ATOM 12 CA LIG 1 -0.350 1.143 -1.694 0.00 0.00 +0.191 C ATOM 13 CA LIG 1 -3.119 -0.338 -0.417 0.00 0.00 +0.126 C BRANCH 5 15 ATOM 14 C LIG 1 -4.524 -3.724 0.196 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -4.217 -2.425 0.322 0.00 0.00 -0.001 C ENDBRANCH 5 15 BRANCH 13 16 ATOM 16 C LIG 1 -3.986 0.470 0.472 0.00 0.00 +0.352 C ATOM 17 O LIG 1 -3.726 0.740 1.635 0.00 0.00 -0.244 OA BRANCH 16 18 ATOM 18 OXT LIG 1 -5.085 0.903 -0.163 0.00 0.00 -0.476 OA ATOM 19 HXT LIG 1 -5.526 1.496 0.480 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 1 12 BRANCH 3 20 ATOM 20 C LIG 1 2.976 0.583 0.181 0.00 0.00 +0.190 C ATOM 21 N LIG 1 2.636 0.140 1.366 0.00 0.00 -0.077 NA BRANCH 20 22 ATOM 22 C LIG 1 4.333 1.103 0.028 0.00 0.00 +0.107 A ATOM 23 N LIG 1 4.700 1.854 -1.085 0.00 0.00 -0.223 NA ATOM 24 C LIG 1 5.954 2.219 -1.004 0.00 0.00 +0.156 A ATOM 25 S LIG 1 6.782 1.700 0.404 0.00 0.00 -0.060 S ATOM 26 C LIG 1 5.351 0.937 0.952 0.00 0.00 +0.078 A BRANCH 24 27 ATOM 27 N LIG 1 6.568 2.939 -1.957 0.00 0.00 -0.338 N ATOM 28 H LIG 1 7.574 2.843 -2.026 0.00 0.00 +0.144 HD ATOM 29 H LIG 1 6.100 2.929 -2.857 0.00 0.00 +0.144 HD ENDBRANCH 24 27 ENDBRANCH 20 22 BRANCH 21 30 ATOM 30 O LIG 1 1.309 -0.312 1.395 0.00 0.00 -0.382 OA BRANCH 30 31 ATOM 31 C LIG 1 0.899 -0.555 2.736 0.00 0.00 +0.382 C BRANCH 31 32 ATOM 32 C LIG 1 -0.604 -0.389 2.830 0.00 0.00 +0.345 C ATOM 33 O LIG 1 -1.359 -1.087 3.490 0.00 0.00 -0.247 OA BRANCH 32 34 ATOM 34 O LIG 1 -1.064 0.679 2.139 0.00 0.00 -0.478 OA ATOM 35 H LIG 1 -2.045 0.701 2.287 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 3 20 TORSDOF 11