REMARK Name = BDB057566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.097 0.513 3.739 0.00 0.00 +0.068 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 2.761 1.374 1.996 0.00 0.00 +0.121 A ATOM 3 C LIG 1 2.294 2.135 3.066 0.00 0.00 +0.046 A ATOM 4 C LIG 1 1.047 1.854 3.630 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.265 0.796 3.143 0.00 0.00 -0.045 A ATOM 6 C LIG 1 0.768 0.008 2.100 0.00 0.00 +0.007 A ATOM 7 C LIG 1 2.013 0.293 1.537 0.00 0.00 +0.046 A BRANCH 2 8 ATOM 8 O LIG 1 3.964 1.583 1.385 0.00 0.00 -0.490 OA BRANCH 8 9 ATOM 9 C LIG 1 4.241 2.948 1.050 0.00 0.00 +0.248 C BRANCH 9 10 ATOM 10 C LIG 1 4.505 3.094 -0.459 0.00 0.00 +0.150 C BRANCH 10 12 ATOM 11 C LIG 1 2.247 3.991 -1.078 0.00 0.00 +0.134 C ATOM 12 N LIG 1 3.286 2.994 -1.270 0.00 0.00 -0.285 N BRANCH 12 13 ATOM 13 C LIG 1 2.936 1.771 -1.737 0.00 0.00 +0.291 A ATOM 14 O LIG 1 1.635 1.602 -2.139 0.00 0.00 -0.424 OA ATOM 15 C LIG 1 1.574 0.306 -2.549 0.00 0.00 +0.157 A ATOM 16 C LIG 1 2.835 -0.242 -2.396 0.00 0.00 +0.111 A ATOM 17 C LIG 1 3.043 -1.578 -2.761 0.00 0.00 +0.031 A ATOM 18 C LIG 1 1.955 -2.300 -3.273 0.00 0.00 +0.002 A ATOM 19 C LIG 1 0.694 -1.706 -3.411 0.00 0.00 +0.004 A ATOM 20 C LIG 1 0.468 -0.374 -3.041 0.00 0.00 +0.048 A ATOM 21 N LIG 1 3.688 0.697 -1.878 0.00 0.00 -0.195 NA ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 CA LIG 1 -2.302 0.888 2.854 0.00 0.00 +0.184 C BRANCH 22 23 ATOM 23 C LIG 1 -2.207 2.344 2.385 0.00 0.00 +0.326 C ATOM 24 O LIG 1 -2.182 2.747 1.232 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 OXT LIG 1 -2.200 3.234 3.403 0.00 0.00 -0.479 OA ATOM 26 HXT LIG 1 -2.157 4.097 2.939 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 27 ATOM 27 N LIG 1 -2.434 -0.019 1.701 0.00 0.00 -0.330 N ATOM 28 H LIG 1 -2.238 0.440 0.799 0.00 0.00 +0.147 HD BRANCH 27 29 ATOM 29 C LIG 1 -3.094 -1.206 1.714 0.00 0.00 +0.046 A ATOM 30 C LIG 1 -3.318 -1.951 0.566 0.00 0.00 +0.080 A ATOM 31 S LIG 1 -4.229 -3.366 0.916 0.00 0.00 -0.092 S ATOM 32 C LIG 1 -4.248 -3.031 2.586 0.00 0.00 +0.048 A ATOM 33 C LIG 1 -3.610 -1.847 2.878 0.00 0.00 +0.031 A BRANCH 30 34 ATOM 34 C LIG 1 -2.939 -1.617 -0.803 0.00 0.00 +0.201 C ATOM 35 O LIG 1 -2.748 -0.463 -1.191 0.00 0.00 -0.286 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.747 -2.686 -1.818 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -3.332 -2.528 -3.080 0.00 0.00 +0.012 A ATOM 38 C LIG 1 -3.156 -3.509 -4.057 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -2.386 -4.639 -3.779 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -1.782 -4.788 -2.529 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -1.954 -3.809 -1.549 0.00 0.00 +0.012 A ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 27 29 ENDBRANCH 22 27 ENDBRANCH 1 22 TORSDOF 13