REMARK Name = BDB055399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.165 -2.133 -1.735 0.00 0.00 +0.062 S ATOM 2 O LIG 1 -0.182 -2.041 -3.178 0.00 0.00 -0.153 OA ATOM 3 O LIG 1 -0.149 -3.414 -1.060 0.00 0.00 -0.153 OA ENDROOT BRANCH 1 7 ATOM 4 CA LIG 1 -3.626 0.335 -0.307 0.00 0.00 +0.125 A ATOM 5 N LIG 1 -2.726 0.879 -1.170 0.00 0.00 -0.248 NA ATOM 6 C LIG 1 -1.706 0.088 -1.579 0.00 0.00 +0.140 A ATOM 7 C LIG 1 -1.543 -1.215 -1.146 0.00 0.00 +0.124 A ATOM 8 C LIG 1 -2.470 -1.764 -0.263 0.00 0.00 +0.032 A ATOM 9 C LIG 1 -3.535 -0.973 0.167 0.00 0.00 +0.035 A BRANCH 4 12 ATOM 10 N LIG 1 -5.973 0.632 0.317 0.00 0.00 -0.300 N ATOM 11 H LIG 1 -6.142 -0.302 -0.041 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 -4.742 1.235 0.135 0.00 0.00 +0.263 C ATOM 13 O LIG 1 -4.567 2.435 0.312 0.00 0.00 -0.269 OA BRANCH 10 14 ATOM 14 CA LIG 1 -7.144 1.437 0.628 0.00 0.00 +0.225 C BRANCH 14 16 ATOM 15 O LIG 1 -8.386 -0.667 0.595 0.00 0.00 -0.249 OA ATOM 16 C LIG 1 -8.348 0.535 0.815 0.00 0.00 +0.322 C BRANCH 16 17 ATOM 17 OXT LIG 1 -9.440 1.194 1.245 0.00 0.00 -0.480 OA ATOM 18 HXT LIG 1 -10.136 0.506 1.312 0.00 0.00 +0.295 HD ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 10 14 ENDBRANCH 4 12 ENDBRANCH 1 7 BRANCH 1 19 ATOM 19 N LIG 1 1.168 -1.238 -1.155 0.00 0.00 -0.176 NA ATOM 20 C LIG 1 2.435 -1.527 -1.891 0.00 0.00 +0.110 C ATOM 21 C LIG 1 3.671 -1.083 -1.106 0.00 0.00 +0.025 C ATOM 22 C LIG 1 3.384 0.194 -0.304 0.00 0.00 +0.022 C ATOM 23 C LIG 1 2.229 -0.027 0.692 0.00 0.00 +0.025 C ATOM 24 C LIG 1 1.346 -1.217 0.315 0.00 0.00 +0.110 C BRANCH 22 25 ATOM 25 C LIG 1 4.617 0.751 0.384 0.00 0.00 -0.044 A ATOM 26 C LIG 1 4.979 2.093 0.181 0.00 0.00 +0.005 A ATOM 27 C LIG 1 6.105 2.631 0.809 0.00 0.00 +0.020 A ATOM 28 C LIG 1 6.878 1.833 1.648 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 8.264 2.495 2.422 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 6.532 0.502 1.866 0.00 0.00 +0.020 A ATOM 31 C LIG 1 5.405 -0.036 1.238 0.00 0.00 +0.005 A ENDBRANCH 22 25 ENDBRANCH 1 19 TORSDOF 7