REMARK Name = BDB062881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.188 -2.524 0.500 0.00 0.00 +0.213 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 0.446 0.552 2.088 0.00 0.00 -0.032 A ATOM 3 C LIG 1 0.211 -0.565 1.273 0.00 0.00 +0.011 A ATOM 4 C LIG 1 -0.944 -1.350 1.431 0.00 0.00 -0.016 A ATOM 5 C LIG 1 -1.874 -0.990 2.421 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -1.644 0.115 3.240 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.491 0.880 3.077 0.00 0.00 +0.005 A BRANCH 2 8 ATOM 8 C LIG 1 1.695 1.384 1.926 0.00 0.00 +0.141 C BRANCH 8 9 ATOM 9 N LIG 1 2.595 1.190 3.054 0.00 0.00 -0.186 NA ATOM 10 H LIG 1 2.764 0.244 3.387 0.00 0.00 +0.148 HD BRANCH 9 11 ATOM 11 S LIG 1 3.839 2.273 3.308 0.00 0.00 +0.059 S ATOM 12 O LIG 1 4.638 1.743 4.390 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 3.270 3.601 3.357 0.00 0.00 -0.153 OA BRANCH 11 17 ATOM 14 C LIG 1 6.295 1.881 -0.525 0.00 0.00 +0.120 A ATOM 15 C LIG 1 5.445 2.978 -0.341 0.00 0.00 +0.047 A ATOM 16 C LIG 1 4.693 3.111 0.828 0.00 0.00 +0.032 A ATOM 17 C LIG 1 4.787 2.128 1.814 0.00 0.00 +0.105 A ATOM 18 C LIG 1 5.644 1.036 1.651 0.00 0.00 +0.032 A ATOM 19 C LIG 1 6.394 0.912 0.477 0.00 0.00 +0.047 A BRANCH 14 21 ATOM 20 C LIG 1 7.874 0.805 -1.942 0.00 0.00 +0.277 C ATOM 21 O LIG 1 6.968 1.878 -1.715 0.00 0.00 -0.495 OA ENDBRANCH 14 21 ENDBRANCH 11 17 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 N LIG 1 -2.248 -2.179 -0.441 0.00 0.00 -0.295 N ATOM 23 H LIG 1 -3.149 -1.942 -0.043 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 -2.194 -2.571 -1.755 0.00 0.00 +0.246 C ATOM 25 O LIG 1 -1.236 -3.135 -2.266 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C LIG 1 -3.429 -2.343 -2.533 0.00 0.00 +0.045 A ATOM 27 C LIG 1 -4.079 -1.118 -2.627 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -3.777 0.231 -2.161 0.00 0.00 -0.006 A ATOM 29 C LIG 1 -4.840 1.087 -2.506 0.00 0.00 +0.030 A ATOM 30 C LIG 1 -5.837 0.294 -3.246 0.00 0.00 +0.194 C ATOM 31 O LIG 1 -6.886 0.691 -3.705 0.00 0.00 -0.287 OA ATOM 32 C LIG 1 -4.876 2.436 -2.204 0.00 0.00 +0.012 A ATOM 33 C LIG 1 -3.780 2.963 -1.526 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -2.689 2.142 -1.192 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -2.678 0.777 -1.518 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -5.307 -1.081 -3.318 0.00 0.00 +0.031 A ATOM 37 C LIG 1 -5.885 -2.173 -3.944 0.00 0.00 +0.012 A ATOM 38 C LIG 1 -5.197 -3.381 -3.882 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -3.982 -3.466 -3.183 0.00 0.00 +0.014 A ENDBRANCH 24 26 ENDBRANCH 1 22 BRANCH 1 40 ATOM 40 C LIG 1 -1.571 -3.806 1.250 0.00 0.00 +0.330 C ATOM 41 O LIG 1 -2.706 -4.224 1.441 0.00 0.00 -0.249 OA BRANCH 40 42 ATOM 42 OXT LIG 1 -0.510 -4.467 1.762 0.00 0.00 -0.479 OA ATOM 43 HXT LIG 1 -0.903 -5.243 2.214 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 10