REMARK Name = BDB005681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.339 -0.833 0.515 0.00 0.00 -0.310 N ATOM 2 C LIG 1 0.085 -2.021 1.087 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -0.620 -2.070 2.292 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -0.410 -3.104 3.201 0.00 0.00 +0.065 A ATOM 5 CA LIG 1 0.525 -4.050 2.828 0.00 0.00 +0.150 A ATOM 6 N LIG 1 1.200 -4.031 1.651 0.00 0.00 -0.238 NA ATOM 7 N LIG 1 -1.491 -1.022 2.407 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 0.984 -3.040 0.748 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -1.331 -0.308 1.323 0.00 0.00 +0.200 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 1.710 -3.171 -0.502 0.00 0.00 +0.022 A ATOM 11 C LIG 1 3.104 -3.049 -0.555 0.00 0.00 +0.033 A ATOM 12 C LIG 1 3.767 -3.194 -1.769 0.00 0.00 +0.060 A ATOM 13 CL LIG 1 5.472 -3.021 -1.858 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 3.018 -3.465 -2.904 0.00 0.00 +0.130 A ATOM 15 N LIG 1 1.672 -3.608 -2.898 0.00 0.00 -0.261 NA ATOM 16 C LIG 1 1.058 -3.480 -1.697 0.00 0.00 +0.120 A ENDBRANCH 8 10 BRANCH 9 17 ATOM 17 N LIG 1 -1.999 0.825 0.977 0.00 0.00 -0.289 N ATOM 18 C LIG 1 -3.430 0.603 0.603 0.00 0.00 +0.132 C ATOM 19 C LIG 1 -4.369 0.626 1.843 0.00 0.00 +0.187 C ATOM 20 O LIG 1 -4.176 1.768 2.694 0.00 0.00 -0.376 OA ATOM 21 C LIG 1 -2.813 1.824 3.137 0.00 0.00 +0.179 C ATOM 22 C LIG 1 -1.849 1.939 1.949 0.00 0.00 +0.136 C BRANCH 18 23 ATOM 23 C LIG 1 -3.808 1.562 -0.527 0.00 0.00 -0.025 A ATOM 24 C LIG 1 -3.504 1.204 -1.853 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -3.817 2.051 -2.919 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.438 3.272 -2.678 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.744 3.647 -1.372 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -4.430 2.800 -0.305 0.00 0.00 +0.005 A ENDBRANCH 18 23 ENDBRANCH 9 17 BRANCH 5 29 ATOM 29 C LIG 1 0.807 -5.171 3.772 0.00 0.00 +0.355 C ATOM 30 O LIG 1 0.274 -5.339 4.856 0.00 0.00 -0.243 OA BRANCH 29 31 ATOM 31 OXT LIG 1 1.742 -6.029 3.319 0.00 0.00 -0.476 OA ATOM 32 HXT LIG 1 1.823 -6.704 4.022 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 5 29 BRANCH 1 33 ATOM 33 C LIG 1 0.134 -0.190 -0.700 0.00 0.00 +0.128 C BRANCH 33 38 ATOM 34 C LIG 1 4.736 2.849 -1.165 0.00 0.00 +0.007 C ATOM 35 C LIG 1 3.615 1.990 -1.751 0.00 0.00 -0.014 C ATOM 36 C LIG 1 2.302 2.789 -1.800 0.00 0.00 +0.003 C ATOM 37 C LIG 1 1.090 1.865 -1.789 0.00 0.00 +0.005 C ATOM 38 C LIG 1 1.003 1.065 -0.473 0.00 0.00 +0.009 C ATOM 39 C LIG 1 2.398 0.736 0.098 0.00 0.00 +0.005 C ATOM 40 C LIG 1 3.466 0.661 -0.989 0.00 0.00 +0.003 C ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 7