REMARK Name = BDB055002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.293 0.634 0.480 0.00 0.00 +0.016 A ATOM 2 C LIG 1 -1.966 -0.468 -0.315 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.766 -1.161 -0.113 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.128 -0.752 0.877 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -0.195 0.360 1.664 0.00 0.00 +0.024 A ATOM 6 C LIG 1 -1.395 1.050 1.465 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.351 -1.388 1.139 0.00 0.00 -0.284 N ATOM 8 H LIG 1 1.954 -0.988 1.853 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 1.914 -2.479 0.500 0.00 0.00 +0.231 C ATOM 10 O LIG 1 1.422 -3.130 -0.417 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 3.267 -2.869 1.116 0.00 0.00 +0.180 C BRANCH 11 12 ATOM 12 N LIG 1 3.982 -1.678 1.634 0.00 0.00 -0.293 NA ATOM 13 C LIG 1 4.572 -0.877 0.546 0.00 0.00 +0.097 C ATOM 14 C LIG 1 5.619 -0.018 1.256 0.00 0.00 +0.090 C ATOM 15 C LIG 1 5.908 -0.762 2.564 0.00 0.00 +0.029 C ATOM 16 C LIG 1 5.144 -2.071 2.440 0.00 0.00 +0.085 C BRANCH 14 17 ATOM 17 C LIG 1 6.838 0.164 0.365 0.00 0.00 +0.218 C ATOM 18 N LIG 1 6.588 0.961 -0.737 0.00 0.00 -0.310 N ATOM 19 H LIG 1 5.720 1.482 -0.742 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 7.920 -0.360 0.599 0.00 0.00 -0.275 OA BRANCH 18 21 ATOM 21 C LIG 1 7.595 1.337 -1.744 0.00 0.00 +0.026 C ATOM 22 C LIG 1 8.189 0.095 -2.430 0.00 0.00 +0.031 C ATOM 23 C LIG 1 6.894 2.188 -2.820 0.00 0.00 +0.031 C ATOM 24 C LIG 1 8.714 2.177 -1.110 0.00 0.00 +0.031 C ENDBRANCH 18 21 ENDBRANCH 14 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 25 ATOM 25 S LIG 1 -3.802 1.545 0.225 0.00 0.00 -0.048 S BRANCH 25 32 ATOM 26 C LIG 1 -7.233 -0.276 0.237 0.00 0.00 +0.153 A ATOM 27 C LIG 1 -6.983 -1.340 1.173 0.00 0.00 +0.105 A ATOM 28 N LIG 1 -5.753 -1.409 1.751 0.00 0.00 -0.234 N ATOM 29 C LIG 1 -5.709 -2.479 2.603 0.00 0.00 +0.113 A ATOM 30 C LIG 1 -6.936 -3.106 2.568 0.00 0.00 +0.022 A ATOM 31 N LIG 1 -4.750 -0.562 1.513 0.00 0.00 -0.139 NA ATOM 32 C LIG 1 -5.037 0.356 0.647 0.00 0.00 +0.214 A ATOM 33 C LIG 1 -7.749 -2.381 1.661 0.00 0.00 +0.033 A ATOM 34 N LIG 1 -6.240 0.529 0.011 0.00 0.00 -0.203 NA BRANCH 26 35 ATOM 35 N LIG 1 -8.470 -0.165 -0.356 0.00 0.00 -0.281 N ATOM 36 H LIG 1 -9.176 -0.835 -0.087 0.00 0.00 +0.155 HD BRANCH 35 42 ATOM 37 C LIG 1 -8.919 3.827 -3.310 0.00 0.00 +0.065 C ATOM 38 C LIG 1 -9.067 2.594 -2.504 0.00 0.00 +0.035 A ATOM 39 N LIG 1 -10.245 1.918 -2.388 0.00 0.00 -0.280 N ATOM 40 H LIG 1 -11.140 2.140 -2.812 0.00 0.00 +0.189 HD ATOM 41 N LIG 1 -10.168 0.835 -1.602 0.00 0.00 -0.158 NA ATOM 42 C LIG 1 -8.896 0.807 -1.186 0.00 0.00 +0.146 A ATOM 43 C LIG 1 -8.166 1.884 -1.740 0.00 0.00 +0.068 A ENDBRANCH 35 42 ENDBRANCH 26 35 ENDBRANCH 25 32 ENDBRANCH 1 25 TORSDOF 9