REMARK Name = BDB057499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.873 1.613 0.004 0.00 0.00 +0.068 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -2.409 1.870 0.566 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -1.760 2.759 -0.289 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.372 2.688 -0.458 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.381 1.726 0.227 0.00 0.00 -0.045 A ATOM 6 C LIG 1 -0.273 0.845 1.095 0.00 0.00 +0.007 A ATOM 7 C LIG 1 -1.657 0.920 1.260 0.00 0.00 +0.046 A BRANCH 2 8 ATOM 8 O LIG 1 -3.751 1.827 0.816 0.00 0.00 -0.492 OA BRANCH 8 9 ATOM 9 C LIG 1 -4.589 2.702 0.059 0.00 0.00 +0.235 C BRANCH 9 10 ATOM 10 C LIG 1 -6.052 2.441 0.421 0.00 0.00 +0.097 C BRANCH 10 13 ATOM 11 C LIG 1 -6.899 1.730 -2.648 0.00 0.00 +0.053 C ATOM 12 C LIG 1 -6.927 0.866 -1.438 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -6.571 1.146 -0.130 0.00 0.00 +0.055 A ATOM 14 N LIG 1 -6.743 0.089 0.751 0.00 0.00 -0.244 NA ATOM 15 C LIG 1 -7.191 -0.985 0.130 0.00 0.00 +0.109 A ATOM 16 S LIG 1 -7.447 -0.762 -1.558 0.00 0.00 -0.072 S BRANCH 15 17 ATOM 17 C LIG 1 -7.448 -2.272 0.807 0.00 0.00 +0.010 A ATOM 18 C LIG 1 -7.987 -3.393 0.168 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -8.188 -4.553 0.902 0.00 0.00 +0.111 A ATOM 20 N LIG 1 -7.894 -4.675 2.212 0.00 0.00 -0.263 NA ATOM 21 C LIG 1 -7.377 -3.588 2.818 0.00 0.00 +0.111 A ATOM 22 C LIG 1 -7.140 -2.387 2.170 0.00 0.00 +0.030 A ENDBRANCH 15 17 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 CA LIG 1 2.243 0.454 -0.939 0.00 0.00 +0.184 C BRANCH 23 24 ATOM 24 C LIG 1 1.917 0.771 -2.415 0.00 0.00 +0.326 C ATOM 25 O LIG 1 2.700 1.183 -3.260 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 OXT LIG 1 0.609 0.571 -2.735 0.00 0.00 -0.479 OA ATOM 27 HXT LIG 1 0.046 0.271 -1.993 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 N LIG 1 3.620 -0.052 -0.724 0.00 0.00 -0.331 N ATOM 29 H LIG 1 3.617 -0.776 0.009 0.00 0.00 +0.147 HD BRANCH 28 30 ATOM 30 C LIG 1 4.755 0.753 -0.550 0.00 0.00 +0.039 A ATOM 31 C LIG 1 5.872 0.260 0.171 0.00 0.00 +0.043 A ATOM 32 C LIG 1 7.035 1.033 0.343 0.00 0.00 +0.013 A ATOM 33 C LIG 1 7.131 2.285 -0.253 0.00 0.00 +0.001 A ATOM 34 C LIG 1 6.074 2.761 -1.019 0.00 0.00 +0.002 A ATOM 35 C LIG 1 4.909 1.999 -1.171 0.00 0.00 +0.023 A BRANCH 31 36 ATOM 36 C LIG 1 5.806 -1.079 0.818 0.00 0.00 +0.195 C ATOM 37 O LIG 1 4.771 -1.414 1.395 0.00 0.00 -0.287 OA BRANCH 36 38 ATOM 38 C LIG 1 6.954 -2.019 0.766 0.00 0.00 +0.022 A ATOM 39 C LIG 1 7.815 -2.066 -0.338 0.00 0.00 +0.012 A ATOM 40 C LIG 1 8.878 -2.971 -0.353 0.00 0.00 +0.001 A ATOM 41 C LIG 1 9.076 -3.836 0.723 0.00 0.00 +0.000 A ATOM 42 C LIG 1 8.208 -3.806 1.815 0.00 0.00 +0.001 A ATOM 43 C LIG 1 7.144 -2.903 1.835 0.00 0.00 +0.012 A ENDBRANCH 36 38 ENDBRANCH 31 36 ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 1 23 TORSDOF 13