REMARK Name = BDB055016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.074 0.519 1.114 0.00 0.00 +0.016 A ATOM 2 C LIG 1 -1.804 0.218 -0.222 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.641 -0.480 -0.572 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.267 -0.880 0.409 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -0.005 -0.570 1.747 0.00 0.00 +0.024 A ATOM 6 C LIG 1 -1.165 0.127 2.097 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.462 -1.579 0.143 0.00 0.00 -0.284 N ATOM 8 H LIG 1 2.036 -1.790 0.949 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 1.952 -1.985 -1.092 0.00 0.00 +0.231 C ATOM 10 O LIG 1 1.403 -1.823 -2.179 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 3.323 -2.673 -0.979 0.00 0.00 +0.180 C BRANCH 11 12 ATOM 12 N LIG 1 4.413 -1.745 -1.317 0.00 0.00 -0.293 NA ATOM 13 C LIG 1 4.538 -0.610 -0.398 0.00 0.00 +0.096 C ATOM 14 C LIG 1 5.939 -0.073 -0.683 0.00 0.00 +0.071 C ATOM 15 C LIG 1 6.686 -1.235 -1.344 0.00 0.00 +0.027 C ATOM 16 C LIG 1 5.719 -2.406 -1.269 0.00 0.00 +0.085 C BRANCH 14 17 ATOM 17 C LIG 1 6.612 0.360 0.612 0.00 0.00 +0.143 C ATOM 18 O LIG 1 6.794 -0.462 1.516 0.00 0.00 -0.297 OA BRANCH 17 19 ATOM 19 C LIG 1 7.049 1.830 0.759 0.00 0.00 +0.021 C ATOM 20 C LIG 1 5.831 2.752 0.625 0.00 0.00 +0.018 C ATOM 21 C LIG 1 7.672 2.045 2.150 0.00 0.00 +0.018 C ATOM 22 C LIG 1 8.103 2.166 -0.304 0.00 0.00 +0.018 C ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 23 ATOM 23 S LIG 1 -3.546 1.414 1.562 0.00 0.00 -0.048 S BRANCH 23 30 ATOM 24 C LIG 1 -6.702 -0.584 0.486 0.00 0.00 +0.153 A ATOM 25 C LIG 1 -6.564 -1.765 1.297 0.00 0.00 +0.105 A ATOM 26 N LIG 1 -5.489 -1.851 2.128 0.00 0.00 -0.234 N ATOM 27 C LIG 1 -5.535 -3.038 2.810 0.00 0.00 +0.113 A ATOM 28 C LIG 1 -6.663 -3.721 2.409 0.00 0.00 +0.022 A ATOM 29 N LIG 1 -4.545 -0.917 2.254 0.00 0.00 -0.139 NA ATOM 30 C LIG 1 -4.729 0.109 1.486 0.00 0.00 +0.214 A ATOM 31 C LIG 1 -7.319 -2.913 1.446 0.00 0.00 +0.033 A ATOM 32 N LIG 1 -5.767 0.308 0.614 0.00 0.00 -0.203 NA BRANCH 24 33 ATOM 33 N LIG 1 -7.781 -0.456 -0.358 0.00 0.00 -0.281 N ATOM 34 H LIG 1 -8.448 -1.213 -0.381 0.00 0.00 +0.155 HD BRANCH 33 40 ATOM 35 C LIG 1 -7.891 3.869 -2.834 0.00 0.00 +0.065 C ATOM 36 C LIG 1 -8.101 2.531 -2.243 0.00 0.00 +0.035 A ATOM 37 N LIG 1 -9.182 1.755 -2.538 0.00 0.00 -0.280 N ATOM 38 H LIG 1 -9.950 1.965 -3.168 0.00 0.00 +0.189 HD ATOM 39 N LIG 1 -9.191 0.577 -1.897 0.00 0.00 -0.158 NA ATOM 40 C LIG 1 -8.082 0.589 -1.152 0.00 0.00 +0.146 A ATOM 41 C LIG 1 -7.365 1.794 -1.342 0.00 0.00 +0.068 A ENDBRANCH 33 40 ENDBRANCH 24 33 ENDBRANCH 23 30 ENDBRANCH 1 23 TORSDOF 9