REMARK Name = BDB045902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.094 -0.995 1.383 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.328 -1.641 0.219 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -1.669 -1.611 -0.170 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.610 -0.920 0.601 0.00 0.00 -0.045 A ATOM 5 C LIG 1 -2.187 -0.288 1.778 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -0.843 -0.323 2.165 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.430 -1.106 1.641 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 1.938 -0.425 2.789 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 3.450 -0.639 2.876 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 4.072 2.663 2.506 0.00 0.00 +0.088 C ATOM 11 C LIG 1 4.445 1.470 1.729 0.00 0.00 +0.126 A ATOM 12 C LIG 1 4.210 0.115 1.841 0.00 0.00 +0.086 A ATOM 13 N LIG 1 4.836 -0.542 0.805 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 5.399 0.418 0.097 0.00 0.00 +0.228 A ATOM 15 O LIG 1 5.200 1.674 0.610 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 6.189 0.321 -1.128 0.00 0.00 +0.037 A ATOM 17 C LIG 1 6.420 -0.938 -1.704 0.00 0.00 +0.013 A ATOM 18 C LIG 1 7.171 -1.064 -2.875 0.00 0.00 +0.001 A ATOM 19 C LIG 1 7.702 0.070 -3.487 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.482 1.327 -2.929 0.00 0.00 +0.001 A ATOM 21 C LIG 1 6.730 1.452 -1.757 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -4.062 -0.860 0.173 0.00 0.00 +0.069 C BRANCH 22 23 ATOM 23 CA LIG 1 -4.533 0.554 -0.231 0.00 0.00 +0.186 C BRANCH 23 24 ATOM 24 C LIG 1 -4.250 0.890 -1.714 0.00 0.00 +0.326 C ATOM 25 O LIG 1 -5.089 1.248 -2.531 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 OXT LIG 1 -2.936 0.855 -2.052 0.00 0.00 -0.479 OA ATOM 27 HXT LIG 1 -2.319 0.639 -1.325 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 N LIG 1 -5.938 0.801 0.156 0.00 0.00 -0.300 N ATOM 29 H LIG 1 -6.229 1.768 0.023 0.00 0.00 +0.150 HD BRANCH 28 30 ATOM 30 C LIG 1 -6.923 0.091 -0.518 0.00 0.00 +0.216 A ATOM 31 N LIG 1 -8.074 0.750 -0.696 0.00 0.00 -0.223 NA ATOM 32 C LIG 1 -9.051 0.104 -1.359 0.00 0.00 +0.116 A ATOM 33 C LIG 1 -8.925 -1.176 -1.836 0.00 0.00 +0.039 A ATOM 34 C LIG 1 -7.714 -1.770 -1.588 0.00 0.00 +0.116 A ATOM 35 N LIG 1 -6.707 -1.164 -0.931 0.00 0.00 -0.223 NA ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11