REMARK Name = BDB038917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.078 -1.004 -0.546 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.529 -1.280 0.744 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -2.900 -1.294 1.020 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -3.845 -1.042 0.013 0.00 0.00 +0.003 A ATOM 5 C LIG 1 -3.373 -0.819 -1.292 0.00 0.00 +0.012 A ATOM 6 C LIG 1 -2.003 -0.809 -1.573 0.00 0.00 +0.025 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -5.274 -1.036 0.322 0.00 0.00 +0.096 A ATOM 8 C LIG 1 -6.147 0.001 -0.028 0.00 0.00 +0.074 A ATOM 9 N LIG 1 -5.908 1.203 -0.659 0.00 0.00 -0.352 N ATOM 10 H LIG 1 -4.996 1.520 -0.959 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -7.070 1.920 -0.812 0.00 0.00 +0.050 A ATOM 12 C LIG 1 -8.095 1.168 -0.237 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -9.408 1.689 -0.252 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -9.645 2.936 -0.841 0.00 0.00 +0.039 A ATOM 15 C LIG 1 -8.597 3.653 -1.403 0.00 0.00 +0.125 A ATOM 16 F LIG 1 -8.848 4.846 -1.960 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -7.289 3.170 -1.403 0.00 0.00 +0.064 A ATOM 18 C LIG 1 -7.508 -0.035 0.269 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -8.015 -1.149 0.954 0.00 0.00 +0.045 A ATOM 20 CA LIG 1 -7.101 -2.135 1.303 0.00 0.00 +0.149 A ATOM 21 N LIG 1 -5.776 -2.092 1.010 0.00 0.00 -0.238 NA BRANCH 20 22 ATOM 22 C LIG 1 -7.607 -3.325 2.051 0.00 0.00 +0.355 C ATOM 23 O LIG 1 -8.767 -3.520 2.372 0.00 0.00 -0.243 OA BRANCH 22 24 ATOM 24 OXT LIG 1 -6.643 -4.213 2.367 0.00 0.00 -0.476 OA ATOM 25 HXT LIG 1 -7.111 -4.929 2.841 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 4 7 BRANCH 1 26 ATOM 26 N LIG 1 0.341 -1.065 -0.787 0.00 0.00 -0.206 N ATOM 27 C LIG 1 0.797 -2.358 -1.351 0.00 0.00 +0.157 C BRANCH 26 28 ATOM 28 S LIG 1 0.986 0.331 -1.552 0.00 0.00 +0.074 S ATOM 29 O LIG 1 0.829 0.170 -2.985 0.00 0.00 -0.150 OA ATOM 30 O LIG 1 0.494 1.515 -0.878 0.00 0.00 -0.150 OA BRANCH 28 34 ATOM 31 C LIG 1 5.454 0.010 -0.520 0.00 0.00 +0.030 A ATOM 32 C LIG 1 4.490 0.261 0.468 0.00 0.00 +0.025 A ATOM 33 C LIG 1 3.130 0.362 0.153 0.00 0.00 +0.030 A ATOM 34 C LIG 1 2.716 0.204 -1.169 0.00 0.00 +0.109 A ATOM 35 C LIG 1 3.646 -0.034 -2.178 0.00 0.00 +0.030 A ATOM 36 C LIG 1 5.001 -0.131 -1.846 0.00 0.00 +0.025 A BRANCH 31 41 ATOM 37 C LIG 1 10.313 1.077 1.745 0.00 0.00 +0.105 C ATOM 38 N LIG 1 9.032 1.413 1.130 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 9.042 1.069 -0.310 0.00 0.00 +0.103 C ATOM 40 C LIG 1 7.628 0.958 -0.926 0.00 0.00 +0.120 C ATOM 41 N LIG 1 6.825 -0.098 -0.255 0.00 0.00 -0.327 N ATOM 42 C LIG 1 7.291 -0.450 1.103 0.00 0.00 +0.120 C ATOM 43 C LIG 1 7.896 0.771 1.831 0.00 0.00 +0.103 C ENDBRANCH 31 41 ENDBRANCH 28 34 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 7