REMARK Name = BDB054861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.956 -0.328 2.624 0.00 0.00 +0.120 A ATOM 2 N LIG 1 -0.418 -0.752 3.806 0.00 0.00 -0.263 N ATOM 3 H LIG 1 -0.899 -1.177 4.588 0.00 0.00 +0.190 HD ATOM 4 N LIG 1 0.906 -0.564 3.912 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 1.256 0.017 2.750 0.00 0.00 +0.094 A ATOM 6 C LIG 1 0.109 0.190 1.924 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.647 0.391 2.462 0.00 0.00 +0.002 A ATOM 8 C LIG 1 3.030 0.849 1.195 0.00 0.00 +0.010 A ATOM 9 C LIG 1 4.358 1.205 0.933 0.00 0.00 +0.006 A ATOM 10 C LIG 1 5.333 1.117 1.935 0.00 0.00 -0.030 A ATOM 11 C LIG 1 4.959 0.648 3.199 0.00 0.00 +0.006 A ATOM 12 C LIG 1 3.631 0.293 3.458 0.00 0.00 +0.010 A BRANCH 10 13 ATOM 13 C LIG 1 6.764 1.480 1.639 0.00 0.00 +0.142 C BRANCH 13 14 ATOM 14 N LIG 1 7.471 0.363 1.067 0.00 0.00 -0.277 N ATOM 15 H LIG 1 7.668 -0.446 1.637 0.00 0.00 +0.152 HD ATOM 16 C LIG 1 7.622 0.198 -0.273 0.00 0.00 +0.401 C ATOM 17 O LIG 1 7.300 1.007 -1.130 0.00 0.00 -0.226 OA BRANCH 16 18 ATOM 18 O LIG 1 8.181 -1.011 -0.505 0.00 0.00 -0.444 OA BRANCH 18 19 ATOM 19 C LIG 1 8.397 -1.329 -1.891 0.00 0.00 +0.292 C BRANCH 19 20 ATOM 20 C LIG 1 9.711 -0.836 -2.394 0.00 0.00 +0.121 A ATOM 21 N LIG 1 10.772 -1.653 -2.458 0.00 0.00 -0.080 NA ATOM 22 O LIG 1 11.806 -0.888 -2.968 0.00 0.00 -0.360 OA ATOM 23 C LIG 1 11.363 0.375 -3.202 0.00 0.00 +0.135 A ATOM 24 C LIG 1 12.347 1.325 -3.748 0.00 0.00 +0.089 C ATOM 25 C LIG 1 10.038 0.460 -2.857 0.00 0.00 +0.074 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 1 26 ATOM 26 N LIG 1 -2.286 -0.441 2.377 0.00 0.00 -0.285 N ATOM 27 H LIG 1 -2.865 -0.994 3.000 0.00 0.00 +0.155 HD BRANCH 26 33 ATOM 28 C LIG 1 -1.997 -0.168 -2.438 0.00 0.00 +0.088 C ATOM 29 C LIG 1 -2.808 -0.158 -1.181 0.00 0.00 +0.130 A ATOM 30 N LIG 1 -4.139 -0.030 -1.304 0.00 0.00 -0.218 NA ATOM 31 C LIG 1 -4.881 -0.048 -0.186 0.00 0.00 +0.127 A ATOM 32 C LIG 1 -4.270 -0.179 1.049 0.00 0.00 +0.087 A ATOM 33 C LIG 1 -2.894 -0.330 1.098 0.00 0.00 +0.129 A ATOM 34 N LIG 1 -2.157 -0.319 -0.021 0.00 0.00 -0.217 NA BRANCH 31 35 ATOM 35 N LIG 1 -6.258 0.118 -0.292 0.00 0.00 -0.313 N ATOM 36 C LIG 1 -6.776 0.420 -1.637 0.00 0.00 +0.122 C ATOM 37 C LIG 1 -8.292 0.703 -1.555 0.00 0.00 +0.103 C ATOM 38 N LIG 1 -9.097 -0.453 -1.089 0.00 0.00 -0.297 NA ATOM 39 C LIG 1 -8.295 -1.338 -0.216 0.00 0.00 +0.103 C ATOM 40 C LIG 1 -7.153 -0.660 0.581 0.00 0.00 +0.122 C BRANCH 38 41 ATOM 41 C LIG 1 -10.338 0.015 -0.450 0.00 0.00 +0.112 C BRANCH 41 42 ATOM 42 C LIG 1 -11.433 -1.060 -0.400 0.00 0.00 +0.171 C BRANCH 42 43 ATOM 43 O LIG 1 -12.595 -0.524 0.230 0.00 0.00 -0.394 OA ATOM 44 H LIG 1 -13.287 -1.204 0.163 0.00 0.00 +0.209 HD ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 31 35 ENDBRANCH 26 33 ENDBRANCH 1 26 TORSDOF 12