REMARK Name = BDB054548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.889 3.885 2.063 0.00 0.00 +0.067 C ATOM 2 C LIG 1 0.775 2.577 1.335 0.00 0.00 +0.057 A ATOM 3 N LIG 1 -0.506 2.054 1.260 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 -0.717 0.912 0.649 0.00 0.00 +0.167 A ATOM 5 C LIG 1 0.422 0.223 0.058 0.00 0.00 +0.179 A ATOM 6 N LIG 1 1.680 0.765 0.146 0.00 0.00 -0.295 N ATOM 7 C LIG 1 2.525 -0.115 -0.496 0.00 0.00 +0.076 A ATOM 8 C LIG 1 1.702 -1.139 -0.931 0.00 0.00 +0.140 A ATOM 9 N LIG 1 0.392 -0.926 -0.584 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 1.852 1.969 0.801 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 4.059 -0.053 -0.718 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.940 0.920 -0.318 0.00 0.00 +0.118 A ATOM 13 N LIG 1 6.177 0.509 -0.739 0.00 0.00 -0.262 N ATOM 14 N LIG 1 6.156 -0.670 -1.395 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 4.863 -1.007 -1.381 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 7.437 1.202 -0.552 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 8.245 0.608 0.580 0.00 0.00 +0.235 C ATOM 18 N LIG 1 8.473 -0.744 0.490 0.00 0.00 -0.305 N ATOM 19 H LIG 1 8.071 -1.253 -0.297 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 8.699 1.310 1.482 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 9.347 -1.459 1.397 0.00 0.00 +0.200 C BRANCH 21 22 ATOM 22 C LIG 1 10.636 -1.780 0.717 0.00 0.00 +0.212 A ATOM 23 O LIG 1 10.554 -2.491 -0.458 0.00 0.00 -0.446 OA ATOM 24 C LIG 1 11.851 -2.642 -0.844 0.00 0.00 +0.217 A ATOM 25 C LIG 1 12.647 -2.044 0.103 0.00 0.00 +0.152 A ATOM 26 N LIG 1 11.869 -1.494 1.090 0.00 0.00 -0.220 NA ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 27 ATOM 27 N LIG 1 -1.965 0.323 0.539 0.00 0.00 -0.290 N ATOM 28 H LIG 1 -1.914 -0.566 0.044 0.00 0.00 +0.154 HD BRANCH 27 29 ATOM 29 C LIG 1 -3.188 0.732 0.965 0.00 0.00 +0.091 A ATOM 30 S LIG 1 -3.574 2.205 1.764 0.00 0.00 +0.027 S ATOM 31 N LIG 1 -5.201 1.932 1.908 0.00 0.00 -0.212 NA ATOM 32 C LIG 1 -5.489 0.745 1.369 0.00 0.00 +0.066 A ATOM 33 C LIG 1 -4.371 0.026 0.827 0.00 0.00 +0.057 A BRANCH 32 34 ATOM 34 C LIG 1 -6.916 0.262 1.389 0.00 0.00 +0.140 C BRANCH 34 35 ATOM 35 N LIG 1 -7.345 -0.212 0.053 0.00 0.00 -0.296 NA ATOM 36 C LIG 1 -8.609 -0.959 0.178 0.00 0.00 +0.088 C ATOM 37 C LIG 1 -9.059 -1.528 -1.179 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -10.376 -2.290 -1.035 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -9.192 -0.406 -2.216 0.00 0.00 +0.006 C ATOM 40 C LIG 1 -7.915 0.426 -2.273 0.00 0.00 +0.016 C ATOM 41 C LIG 1 -7.506 0.919 -0.882 0.00 0.00 +0.085 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 27 29 ENDBRANCH 4 27 TORSDOF 9