REMARK Name = BDB055008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.139 -0.559 2.322 0.00 0.00 +0.016 A ATOM 2 C LIG 1 2.623 -1.470 1.400 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.493 -1.143 0.643 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.858 0.094 0.806 0.00 0.00 +0.033 A ATOM 5 C LIG 1 1.369 0.998 1.736 0.00 0.00 +0.024 A ATOM 6 C LIG 1 2.501 0.672 2.493 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.269 0.347 0.009 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -0.576 -0.383 -0.632 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -1.108 1.446 0.024 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -1.008 2.440 0.737 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -2.224 1.346 -1.029 0.00 0.00 +0.180 C BRANCH 11 12 ATOM 12 N LIG 1 -2.529 -0.071 -1.370 0.00 0.00 -0.293 NA ATOM 13 C LIG 1 -3.319 -0.737 -0.306 0.00 0.00 +0.097 C ATOM 14 C LIG 1 -4.779 -0.332 -0.531 0.00 0.00 +0.090 C ATOM 15 C LIG 1 -4.835 0.075 -2.006 0.00 0.00 +0.029 C ATOM 16 C LIG 1 -3.425 -0.149 -2.536 0.00 0.00 +0.085 C BRANCH 14 17 ATOM 17 C LIG 1 -5.760 -1.453 -0.204 0.00 0.00 +0.220 C ATOM 18 N LIG 1 -7.101 -1.113 -0.087 0.00 0.00 -0.297 N ATOM 19 C LIG 1 -7.640 0.251 -0.109 0.00 0.00 +0.136 C ATOM 20 C LIG 1 -9.154 0.250 -0.340 0.00 0.00 +0.179 C ATOM 21 O LIG 1 -9.882 -0.495 0.644 0.00 0.00 -0.377 OA ATOM 22 C LIG 1 -9.158 -1.607 1.191 0.00 0.00 +0.179 C ATOM 23 C LIG 1 -8.073 -2.157 0.260 0.00 0.00 +0.136 C ATOM 24 O LIG 1 -5.380 -2.618 -0.075 0.00 0.00 -0.275 OA ENDBRANCH 14 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 25 ATOM 25 S LIG 1 4.585 -0.976 3.274 0.00 0.00 -0.048 S BRANCH 25 32 ATOM 26 C LIG 1 6.766 0.932 0.664 0.00 0.00 +0.153 A ATOM 27 C LIG 1 7.419 1.887 1.521 0.00 0.00 +0.105 A ATOM 28 N LIG 1 7.134 1.856 2.852 0.00 0.00 -0.234 N ATOM 29 C LIG 1 7.848 2.832 3.492 0.00 0.00 +0.113 A ATOM 30 C LIG 1 8.606 3.498 2.553 0.00 0.00 +0.022 A ATOM 31 N LIG 1 6.284 1.004 3.432 0.00 0.00 -0.139 NA ATOM 32 C LIG 1 5.734 0.180 2.601 0.00 0.00 +0.214 A ATOM 33 C LIG 1 8.334 2.898 1.298 0.00 0.00 +0.033 A ATOM 34 N LIG 1 5.952 0.106 1.248 0.00 0.00 -0.203 NA BRANCH 26 35 ATOM 35 N LIG 1 7.022 0.935 -0.689 0.00 0.00 -0.281 N ATOM 36 H LIG 1 7.644 1.647 -1.042 0.00 0.00 +0.155 HD BRANCH 35 42 ATOM 37 C LIG 1 4.457 -2.519 -3.211 0.00 0.00 +0.065 C ATOM 38 C LIG 1 5.307 -1.413 -2.725 0.00 0.00 +0.035 A ATOM 39 N LIG 1 6.044 -0.625 -3.561 0.00 0.00 -0.280 N ATOM 40 H LIG 1 6.110 -0.676 -4.572 0.00 0.00 +0.189 HD ATOM 41 N LIG 1 6.755 0.318 -2.924 0.00 0.00 -0.158 NA ATOM 42 C LIG 1 6.468 0.144 -1.629 0.00 0.00 +0.146 A ATOM 43 C LIG 1 5.565 -0.933 -1.459 0.00 0.00 +0.068 A ENDBRANCH 35 42 ENDBRANCH 26 35 ENDBRANCH 25 32 ENDBRANCH 1 25 TORSDOF 8