REMARK Name = BDB043238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.557 -1.441 0.487 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.916 -2.305 0.873 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.504 -0.651 -0.128 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.300 0.505 -0.492 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.853 -1.360 -0.390 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.856 -0.324 -0.647 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.709 0.221 -1.491 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.469 0.314 0.414 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.336 -0.071 1.575 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.303 1.547 0.019 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.284 1.794 1.063 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.986 2.218 1.932 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -7.401 1.023 1.161 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -7.730 0.188 0.335 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -8.032 1.314 2.321 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -9.252 0.621 2.689 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -10.379 0.907 1.689 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -9.010 -0.884 2.869 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.645 1.212 4.050 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -4.359 2.739 -0.199 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -5.044 3.945 -0.799 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -5.369 5.051 -0.001 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.004 6.165 -0.557 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.322 6.184 -1.916 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.000 5.091 -2.720 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.365 3.977 -2.164 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -2.715 -2.323 -1.576 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -3.941 -3.123 -1.890 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -5.169 -2.972 -1.284 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -5.413 -2.303 -0.561 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -6.020 -3.882 -1.836 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -5.428 -4.588 -2.775 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -4.138 -4.131 -2.811 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 0.649 -0.933 1.160 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 1.569 -2.117 1.555 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 1.001 -3.072 2.635 0.00 0.00 -0.009 C ATOM 37 C LIG 1 0.717 -2.353 3.971 0.00 0.00 +0.003 C ATOM 38 C LIG 1 0.798 -3.268 5.200 0.00 0.00 +0.000 C ATOM 39 C LIG 1 0.433 -4.706 4.860 0.00 0.00 +0.000 C ATOM 40 C LIG 1 1.377 -5.295 3.812 0.00 0.00 +0.000 C ATOM 41 C LIG 1 1.960 -4.250 2.856 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 1.421 0.213 0.434 0.00 0.00 +0.144 C BRANCH 42 43 ATOM 43 O LIG 1 2.490 0.682 1.269 0.00 0.00 -0.389 OA ATOM 44 H LIG 1 2.119 1.336 1.891 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 1.925 -0.066 -0.993 0.00 0.00 +0.103 C BRANCH 45 46 ATOM 46 S LIG 1 3.328 -1.225 -1.260 0.00 0.00 -0.145 S BRANCH 46 47 ATOM 47 C LIG 1 4.728 -0.299 -0.474 0.00 0.00 +0.132 C BRANCH 47 48 ATOM 48 C LIG 1 4.841 1.117 -1.050 0.00 0.00 +0.226 C ATOM 49 N LIG 1 4.941 1.184 -2.424 0.00 0.00 -0.313 N ATOM 50 H LIG 1 4.860 0.325 -2.951 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 4.891 2.112 -0.331 0.00 0.00 -0.275 OA BRANCH 49 52 ATOM 52 C LIG 1 5.089 2.438 -3.135 0.00 0.00 +0.119 C BRANCH 52 53 ATOM 53 C LIG 1 6.138 2.363 -4.259 0.00 0.00 +0.103 C BRANCH 53 54 ATOM 54 N LIG 1 7.447 1.815 -3.852 0.00 0.00 -0.297 NA ATOM 55 C LIG 1 8.329 1.666 -5.029 0.00 0.00 +0.112 C ATOM 56 C LIG 1 9.727 1.170 -4.630 0.00 0.00 +0.175 C ATOM 57 O LIG 1 10.343 2.062 -3.693 0.00 0.00 -0.377 OA ATOM 58 C LIG 1 9.528 2.173 -2.518 0.00 0.00 +0.175 C ATOM 59 C LIG 1 8.118 2.684 -2.860 0.00 0.00 +0.112 C ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 47 48 BRANCH 47 60 ATOM 60 C LIG 1 6.027 -1.102 -0.698 0.00 0.00 +0.026 C BRANCH 60 62 ATOM 61 C LIG 1 7.163 -0.387 1.478 0.00 0.00 +0.007 C ATOM 62 C LIG 1 7.279 -0.484 -0.042 0.00 0.00 -0.016 C ATOM 63 C LIG 1 8.522 -1.300 -0.416 0.00 0.00 +0.007 C ENDBRANCH 60 62 ENDBRANCH 47 60 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 34 42 ENDBRANCH 1 34 TORSDOF 24