REMARK Name = BDB054583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.347 -4.563 0.133 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -1.988 -3.104 0.182 0.00 0.00 +0.057 A ATOM 3 N LIG 1 -2.956 -2.276 0.730 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 -2.742 -0.984 0.820 0.00 0.00 +0.167 A ATOM 5 C LIG 1 -1.474 -0.456 0.339 0.00 0.00 +0.179 A ATOM 6 N LIG 1 -0.539 -1.297 -0.210 0.00 0.00 -0.295 N ATOM 7 C LIG 1 0.526 -0.504 -0.578 0.00 0.00 +0.076 A ATOM 8 C LIG 1 0.163 0.775 -0.188 0.00 0.00 +0.140 A ATOM 9 N LIG 1 -1.092 0.804 0.368 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.806 -2.652 -0.283 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 1.852 -0.889 -1.284 0.00 0.00 +0.038 A ATOM 12 C LIG 1 2.874 -0.009 -1.554 0.00 0.00 +0.118 A ATOM 13 N LIG 1 3.855 -0.739 -2.166 0.00 0.00 -0.262 N ATOM 14 N LIG 1 3.504 -2.024 -2.376 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 2.303 -2.118 -1.799 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 5.116 -0.242 -2.678 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 6.277 -0.658 -1.804 0.00 0.00 +0.235 C ATOM 18 N LIG 1 7.362 -1.153 -2.506 0.00 0.00 -0.310 N ATOM 19 H LIG 1 7.380 -1.089 -3.514 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 6.271 -0.530 -0.583 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 8.595 -1.517 -1.847 0.00 0.00 +0.139 C BRANCH 21 22 ATOM 22 C LIG 1 9.545 -0.347 -1.793 0.00 0.00 -0.029 A ATOM 23 C LIG 1 9.584 0.478 -0.649 0.00 0.00 +0.028 A ATOM 24 C LIG 1 10.448 1.585 -0.529 0.00 0.00 +0.030 A ATOM 25 C LIG 1 11.279 1.833 -1.637 0.00 0.00 +0.023 A ATOM 26 C LIG 1 11.239 1.041 -2.795 0.00 0.00 +0.002 A ATOM 27 C LIG 1 10.373 -0.044 -2.874 0.00 0.00 +0.005 A BRANCH 24 28 ATOM 28 N LIG 1 10.518 2.351 0.641 0.00 0.00 -0.336 N ATOM 29 C LIG 1 9.440 2.244 1.627 0.00 0.00 +0.129 C ATOM 30 C LIG 1 11.203 3.642 0.605 0.00 0.00 +0.129 C ENDBRANCH 24 28 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 31 ATOM 31 N LIG 1 -3.664 -0.089 1.338 0.00 0.00 -0.290 N ATOM 32 H LIG 1 -3.327 0.869 1.265 0.00 0.00 +0.154 HD BRANCH 31 33 ATOM 33 C LIG 1 -4.890 -0.287 1.886 0.00 0.00 +0.091 A ATOM 34 S LIG 1 -5.615 -1.790 2.289 0.00 0.00 +0.027 S ATOM 35 N LIG 1 -7.024 -1.174 2.897 0.00 0.00 -0.212 NA ATOM 36 C LIG 1 -7.004 0.155 2.779 0.00 0.00 +0.066 A ATOM 37 C LIG 1 -5.791 0.703 2.239 0.00 0.00 +0.057 A BRANCH 36 38 ATOM 38 C LIG 1 -8.194 0.962 3.236 0.00 0.00 +0.140 C BRANCH 38 39 ATOM 39 N LIG 1 -9.273 1.097 2.239 0.00 0.00 -0.296 NA ATOM 40 C LIG 1 -9.964 -0.175 1.981 0.00 0.00 +0.088 C ATOM 41 C LIG 1 -11.218 0.058 1.118 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -11.940 -1.261 0.845 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -10.843 0.756 -0.196 0.00 0.00 +0.006 C ATOM 44 C LIG 1 -10.049 2.028 0.089 0.00 0.00 +0.016 C ATOM 45 C LIG 1 -8.848 1.744 0.996 0.00 0.00 +0.085 C ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 31 33 ENDBRANCH 4 31 TORSDOF 10