REMARK Name = BDB054558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.027 3.812 -0.430 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -0.021 2.530 0.352 0.00 0.00 +0.057 A ATOM 3 N LIG 1 1.236 2.021 0.638 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 1.356 0.905 1.319 0.00 0.00 +0.167 A ATOM 5 C LIG 1 0.143 0.229 1.757 0.00 0.00 +0.179 A ATOM 6 N LIG 1 -1.088 0.755 1.459 0.00 0.00 -0.295 N ATOM 7 C LIG 1 -2.019 -0.103 2.002 0.00 0.00 +0.076 A ATOM 8 C LIG 1 -1.268 -1.102 2.600 0.00 0.00 +0.140 A ATOM 9 N LIG 1 0.080 -0.892 2.445 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.164 1.933 0.741 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -3.567 -0.028 1.985 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -4.401 -0.953 2.572 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -5.675 -0.526 2.332 0.00 0.00 -0.262 N ATOM 14 N LIG 1 -5.726 0.620 1.620 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 -4.439 0.919 1.416 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 -6.906 -1.159 2.761 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 -7.571 -1.890 1.618 0.00 0.00 +0.235 C ATOM 18 N LIG 1 -8.005 -1.081 0.589 0.00 0.00 -0.310 N ATOM 19 H LIG 1 -7.568 -0.162 0.520 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -7.742 -3.107 1.635 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -8.534 -1.657 -0.623 0.00 0.00 +0.139 C BRANCH 21 22 ATOM 22 C LIG 1 -9.064 -0.586 -1.536 0.00 0.00 -0.030 A ATOM 23 C LIG 1 -8.248 -0.028 -2.530 0.00 0.00 +0.005 A ATOM 24 C LIG 1 -8.735 0.984 -3.360 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -10.038 1.453 -3.198 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -10.854 0.914 -2.205 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -10.368 -0.098 -1.375 0.00 0.00 +0.005 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 28 ATOM 28 N LIG 1 2.575 0.333 1.645 0.00 0.00 -0.290 N ATOM 29 H LIG 1 2.448 -0.528 2.173 0.00 0.00 +0.154 HD BRANCH 28 30 ATOM 30 C LIG 1 3.847 0.727 1.378 0.00 0.00 +0.091 A ATOM 31 S LIG 1 4.343 2.129 0.518 0.00 0.00 +0.027 S ATOM 32 N LIG 1 5.971 1.876 0.649 0.00 0.00 -0.212 NA ATOM 33 C LIG 1 6.184 0.735 1.309 0.00 0.00 +0.066 A ATOM 34 C LIG 1 4.999 0.061 1.759 0.00 0.00 +0.057 A BRANCH 33 35 ATOM 35 C LIG 1 7.599 0.281 1.565 0.00 0.00 +0.140 C BRANCH 35 36 ATOM 36 N LIG 1 8.207 -0.486 0.468 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 8.342 0.260 -0.781 0.00 0.00 +0.088 C ATOM 38 C LIG 1 9.392 -0.425 -1.679 0.00 0.00 +0.000 C ATOM 39 C LIG 1 9.285 0.108 -3.109 0.00 0.00 +0.009 C ATOM 40 C LIG 1 9.287 -1.962 -1.646 0.00 0.00 +0.006 C ATOM 41 C LIG 1 7.936 -2.417 -1.109 0.00 0.00 +0.016 C ATOM 42 C LIG 1 7.648 -1.825 0.278 0.00 0.00 +0.085 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 28 30 ENDBRANCH 4 28 TORSDOF 9