REMARK Name = BDB055015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.384 0.001 3.519 0.00 0.00 +0.016 A ATOM 2 C LIG 1 -2.859 1.141 2.867 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -2.014 1.889 2.039 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -0.687 1.506 1.858 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -0.186 0.419 2.586 0.00 0.00 +0.024 A ATOM 6 C LIG 1 -1.034 -0.337 3.406 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.189 2.171 0.981 0.00 0.00 -0.284 N ATOM 8 H LIG 1 1.156 1.884 1.009 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -0.164 2.952 -0.101 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -1.310 3.065 -0.543 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 0.986 3.742 -0.744 0.00 0.00 +0.180 C BRANCH 11 12 ATOM 12 N LIG 1 2.308 3.125 -0.715 0.00 0.00 -0.293 NA ATOM 13 C LIG 1 2.497 1.829 -1.350 0.00 0.00 +0.099 C ATOM 14 C LIG 1 3.925 1.462 -0.921 0.00 0.00 +0.062 C ATOM 15 C LIG 1 3.982 1.995 0.510 0.00 0.00 +0.031 C ATOM 16 C LIG 1 3.147 3.275 0.462 0.00 0.00 +0.086 C BRANCH 14 17 ATOM 17 S LIG 1 4.196 -0.338 -1.021 0.00 0.00 -0.150 S BRANCH 17 18 ATOM 18 C LIG 1 5.991 -0.467 -1.472 0.00 0.00 +0.009 C ATOM 19 C LIG 1 6.241 0.102 -2.875 0.00 0.00 +0.022 C ATOM 20 C LIG 1 6.880 0.229 -0.442 0.00 0.00 +0.022 C ATOM 21 C LIG 1 6.317 -1.967 -1.486 0.00 0.00 +0.022 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 S LIG 1 -3.497 -1.037 4.446 0.00 0.00 -0.048 S BRANCH 22 29 ATOM 23 C LIG 1 -4.811 -2.243 0.961 0.00 0.00 +0.153 A ATOM 24 C LIG 1 -4.947 -3.654 1.212 0.00 0.00 +0.105 A ATOM 25 N LIG 1 -4.603 -4.119 2.446 0.00 0.00 -0.234 N ATOM 26 C LIG 1 -4.779 -5.478 2.486 0.00 0.00 +0.113 A ATOM 27 C LIG 1 -5.256 -5.885 1.258 0.00 0.00 +0.022 A ATOM 28 N LIG 1 -4.159 -3.363 3.452 0.00 0.00 -0.139 NA ATOM 29 C LIG 1 -4.084 -2.102 3.159 0.00 0.00 +0.214 A ATOM 30 C LIG 1 -5.359 -4.726 0.443 0.00 0.00 +0.033 A ATOM 31 N LIG 1 -4.421 -1.523 1.966 0.00 0.00 -0.203 NA BRANCH 23 32 ATOM 32 N LIG 1 -5.124 -1.725 -0.280 0.00 0.00 -0.281 N ATOM 33 H LIG 1 -5.606 -2.348 -0.909 0.00 0.00 +0.155 HD BRANCH 32 39 ATOM 34 C LIG 1 -3.877 1.874 -3.422 0.00 0.00 +0.065 C ATOM 35 C LIG 1 -4.016 0.931 -2.296 0.00 0.00 +0.035 A ATOM 36 N LIG 1 -3.283 1.055 -1.148 0.00 0.00 -0.280 N ATOM 37 H LIG 1 -2.590 1.768 -0.911 0.00 0.00 +0.189 HD ATOM 38 N LIG 1 -3.533 0.090 -0.260 0.00 0.00 -0.158 NA ATOM 39 C LIG 1 -4.505 -0.643 -0.798 0.00 0.00 +0.146 A ATOM 40 C LIG 1 -4.821 -0.168 -2.094 0.00 0.00 +0.068 A ENDBRANCH 32 39 ENDBRANCH 23 32 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 9