REMARK Name = BDB054579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.256 -3.735 -1.351 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -0.188 -2.313 -0.873 0.00 0.00 +0.057 A ATOM 3 N LIG 1 -1.320 -1.856 -0.217 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 -1.361 -0.629 0.247 0.00 0.00 +0.167 A ATOM 5 C LIG 1 -0.199 0.226 0.051 0.00 0.00 +0.179 A ATOM 6 N LIG 1 0.906 -0.251 -0.608 0.00 0.00 -0.295 N ATOM 7 C LIG 1 1.817 0.782 -0.633 0.00 0.00 +0.076 A ATOM 8 C LIG 1 1.187 1.823 0.030 0.00 0.00 +0.140 A ATOM 9 N LIG 1 -0.071 1.473 0.454 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 0.905 -1.551 -1.075 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 3.241 0.850 -1.242 0.00 0.00 +0.038 A ATOM 12 C LIG 1 3.923 -0.127 -1.924 0.00 0.00 +0.118 A ATOM 13 N LIG 1 5.140 0.413 -2.248 0.00 0.00 -0.262 N ATOM 14 N LIG 1 5.289 1.683 -1.825 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 4.131 1.946 -1.214 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 6.209 -0.231 -2.980 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 7.033 -1.091 -2.055 0.00 0.00 +0.235 C ATOM 18 N LIG 1 8.023 -0.417 -1.374 0.00 0.00 -0.313 N ATOM 19 H LIG 1 7.924 0.592 -1.267 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 6.830 -2.297 -1.931 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 8.776 -1.066 -0.316 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 C LIG 1 9.897 -0.153 0.211 0.00 0.00 +0.102 C BRANCH 22 23 ATOM 23 N LIG 1 9.443 1.225 0.506 0.00 0.00 -0.307 NA ATOM 24 C LIG 1 8.530 1.263 1.652 0.00 0.00 +0.104 C ATOM 25 C LIG 1 10.601 2.084 0.771 0.00 0.00 +0.104 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 26 ATOM 26 N LIG 1 -2.453 -0.099 0.915 0.00 0.00 -0.290 N ATOM 27 H LIG 1 -2.283 0.867 1.191 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.655 -0.644 1.238 0.00 0.00 +0.091 A ATOM 29 S LIG 1 -4.198 -2.238 0.900 0.00 0.00 +0.027 S ATOM 30 N LIG 1 -5.687 -2.093 1.607 0.00 0.00 -0.212 NA ATOM 31 C LIG 1 -5.823 -0.855 2.084 0.00 0.00 +0.066 A ATOM 32 C LIG 1 -4.680 -0.004 1.913 0.00 0.00 +0.057 A BRANCH 31 33 ATOM 33 C LIG 1 -7.102 -0.469 2.785 0.00 0.00 +0.140 C BRANCH 33 34 ATOM 34 N LIG 1 -8.177 0.000 1.894 0.00 0.00 -0.296 NA ATOM 35 C LIG 1 -7.909 1.293 1.256 0.00 0.00 +0.088 C ATOM 36 C LIG 1 -8.935 1.683 0.164 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -8.358 1.515 -1.246 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -10.239 0.897 0.327 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -10.010 -0.616 0.376 0.00 0.00 +0.016 C ATOM 40 C LIG 1 -8.647 -1.013 0.956 0.00 0.00 +0.085 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 26 28 ENDBRANCH 4 26 TORSDOF 10