REMARK Name = BDB057504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.302 0.615 -1.015 0.00 0.00 +0.068 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.540 -1.110 -0.030 0.00 0.00 +0.121 A ATOM 3 C LIG 1 0.991 -0.116 0.777 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.245 0.453 0.451 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -0.949 0.029 -0.683 0.00 0.00 -0.045 A ATOM 6 C LIG 1 -0.393 -0.970 -1.490 0.00 0.00 +0.007 A ATOM 7 C LIG 1 0.841 -1.534 -1.161 0.00 0.00 +0.046 A BRANCH 2 8 ATOM 8 O LIG 1 2.733 -1.746 0.175 0.00 0.00 -0.492 OA BRANCH 8 9 ATOM 9 C LIG 1 3.555 -1.263 1.243 0.00 0.00 +0.235 C BRANCH 9 10 ATOM 10 C LIG 1 4.882 -2.020 1.227 0.00 0.00 +0.097 C BRANCH 10 13 ATOM 11 C LIG 1 5.036 -2.890 -1.912 0.00 0.00 +0.053 C ATOM 12 C LIG 1 5.859 -1.901 -1.166 0.00 0.00 +0.011 A ATOM 13 C LIG 1 5.807 -1.519 0.162 0.00 0.00 +0.057 A ATOM 14 N LIG 1 6.726 -0.544 0.517 0.00 0.00 -0.229 NA ATOM 15 C LIG 1 7.467 -0.172 -0.506 0.00 0.00 +0.161 A ATOM 16 S LIG 1 7.077 -1.009 -1.970 0.00 0.00 -0.057 S BRANCH 15 17 ATOM 17 N LIG 1 8.438 0.777 -0.412 0.00 0.00 -0.305 N ATOM 18 C LIG 1 8.805 1.307 0.904 0.00 0.00 +0.135 C ATOM 19 C LIG 1 10.311 1.613 0.943 0.00 0.00 +0.179 C ATOM 20 O LIG 1 10.748 2.548 -0.056 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 9.915 2.564 -1.224 0.00 0.00 +0.179 C ATOM 22 C LIG 1 9.262 1.208 -1.541 0.00 0.00 +0.135 C 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 -3.466 -0.318 -0.632 0.00 0.00 +0.184 C BRANCH 23 24 ATOM 24 C LIG 1 -3.662 -0.292 0.899 0.00 0.00 +0.326 C ATOM 25 O LIG 1 -4.441 0.437 1.499 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 OXT LIG 1 -2.868 -1.166 1.569 0.00 0.00 -0.479 OA ATOM 27 HXT LIG 1 -2.234 -1.654 1.006 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 N LIG 1 -4.678 0.127 -1.364 0.00 0.00 -0.331 N ATOM 29 H LIG 1 -4.899 1.113 -1.144 0.00 0.00 +0.147 HD BRANCH 28 30 ATOM 30 C LIG 1 -5.846 -0.645 -1.160 0.00 0.00 +0.039 A ATOM 31 C LIG 1 -7.021 -0.092 -0.600 0.00 0.00 +0.043 A ATOM 32 C LIG 1 -8.165 -0.889 -0.426 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -8.144 -2.237 -0.783 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -6.990 -2.792 -1.328 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -5.854 -2.001 -1.519 0.00 0.00 +0.023 A BRANCH 31 36 ATOM 36 C LIG 1 -7.067 1.349 -0.210 0.00 0.00 +0.195 C ATOM 37 O LIG 1 -6.450 2.183 -0.871 0.00 0.00 -0.287 OA BRANCH 36 38 ATOM 38 C LIG 1 -7.842 1.803 0.969 0.00 0.00 +0.022 A ATOM 39 C LIG 1 -7.822 1.084 2.170 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -8.558 1.541 3.263 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -9.304 2.717 3.162 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -9.307 3.445 1.972 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -8.570 2.994 0.876 0.00 0.00 +0.012 A ENDBRANCH 36 38 ENDBRANCH 31 36 ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 1 23 TORSDOF 13