REMARK Name = BDB062879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 1.281 1.952 0.814 0.00 0.00 +0.213 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.122 1.882 0.238 0.00 0.00 -0.016 A ATOM 3 C LIG 1 -1.176 1.413 1.041 0.00 0.00 +0.011 A ATOM 4 C LIG 1 -2.479 1.301 0.535 0.00 0.00 -0.032 A ATOM 5 C LIG 1 -2.721 1.641 -0.802 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -1.683 2.097 -1.613 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.391 2.213 -1.100 0.00 0.00 +0.006 A BRANCH 4 8 ATOM 8 C LIG 1 -3.594 0.760 1.395 0.00 0.00 +0.141 C BRANCH 8 9 ATOM 9 N LIG 1 -3.759 -0.668 1.169 0.00 0.00 -0.186 NA ATOM 10 H LIG 1 -2.959 -1.279 1.320 0.00 0.00 +0.148 HD BRANCH 9 11 ATOM 11 S LIG 1 -5.240 -1.365 1.493 0.00 0.00 +0.059 S ATOM 12 O LIG 1 -5.032 -2.796 1.504 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 -5.825 -0.668 2.617 0.00 0.00 -0.153 OA BRANCH 11 14 ATOM 14 C LIG 1 -6.154 -0.969 0.026 0.00 0.00 +0.105 A ATOM 15 C LIG 1 -7.218 -0.066 0.086 0.00 0.00 +0.028 A ATOM 16 C LIG 1 -7.924 0.239 -1.078 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -7.568 -0.359 -2.289 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.508 -1.267 -2.341 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -5.798 -1.577 -1.182 0.00 0.00 +0.028 A ENDBRANCH 11 14 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 22 ATOM 20 O LIG 1 1.454 -0.603 2.054 0.00 0.00 -0.270 OA ATOM 21 C LIG 1 2.047 -0.391 1.005 0.00 0.00 +0.246 C ATOM 22 N LIG 1 2.067 0.814 0.350 0.00 0.00 -0.295 N ATOM 23 H LIG 1 2.502 0.894 -0.563 0.00 0.00 +0.150 HD BRANCH 21 24 ATOM 24 C LIG 1 2.746 -1.488 0.314 0.00 0.00 +0.045 A ATOM 25 C LIG 1 4.106 -1.477 0.035 0.00 0.00 +0.006 A ATOM 26 C LIG 1 5.197 -0.570 0.362 0.00 0.00 -0.006 A ATOM 27 C LIG 1 6.385 -1.049 -0.220 0.00 0.00 +0.030 A ATOM 28 C LIG 1 6.070 -2.310 -0.917 0.00 0.00 +0.194 C ATOM 29 O LIG 1 6.841 -3.012 -1.536 0.00 0.00 -0.287 OA ATOM 30 C LIG 1 7.611 -0.421 -0.100 0.00 0.00 +0.012 A ATOM 31 C LIG 1 7.651 0.750 0.653 0.00 0.00 +0.001 A ATOM 32 C LIG 1 6.485 1.243 1.266 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.255 0.582 1.130 0.00 0.00 +0.009 A ATOM 34 C LIG 1 4.628 -2.551 -0.713 0.00 0.00 +0.031 A ATOM 35 C LIG 1 3.880 -3.628 -1.158 0.00 0.00 +0.012 A ATOM 36 C LIG 1 2.526 -3.641 -0.835 0.00 0.00 +0.001 A ATOM 37 C LIG 1 1.962 -2.580 -0.106 0.00 0.00 +0.014 A ENDBRANCH 21 24 ENDBRANCH 1 22 BRANCH 1 38 ATOM 38 C LIG 1 2.014 3.244 0.438 0.00 0.00 +0.330 C ATOM 39 O LIG 1 2.825 3.375 -0.470 0.00 0.00 -0.249 OA BRANCH 38 40 ATOM 40 OXT LIG 1 1.670 4.303 1.199 0.00 0.00 -0.479 OA ATOM 41 HXT LIG 1 2.186 5.051 0.831 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 9