REMARK Name = BDB046195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.402 -0.943 0.372 0.00 0.00 +0.185 C ENDROOT BRANCH 1 4 ATOM 2 O LIG 1 2.380 -1.687 2.263 0.00 0.00 -0.226 OA ATOM 3 C LIG 1 2.715 -1.079 1.255 0.00 0.00 +0.401 C ATOM 4 N LIG 1 1.844 -0.725 0.278 0.00 0.00 -0.268 N ATOM 5 H LIG 1 2.262 -0.367 -0.572 0.00 0.00 +0.153 HD BRANCH 3 6 ATOM 6 O LIG 1 3.964 -0.718 0.910 0.00 0.00 -0.449 OA BRANCH 6 7 ATOM 7 C LIG 1 4.982 -1.083 1.858 0.00 0.00 +0.246 C BRANCH 7 8 ATOM 8 C LIG 1 6.366 -0.647 1.362 0.00 0.00 +0.088 C ATOM 9 C LIG 1 6.481 0.851 1.103 0.00 0.00 -0.029 A ATOM 10 C LIG 1 6.883 1.083 -0.231 0.00 0.00 -0.014 A ATOM 11 C LIG 1 7.061 2.375 -0.696 0.00 0.00 +0.009 A ATOM 12 C LIG 1 6.836 3.438 0.185 0.00 0.00 +0.001 A ATOM 13 C LIG 1 6.441 3.202 1.512 0.00 0.00 +0.000 A ATOM 14 C LIG 1 7.042 -0.190 -0.903 0.00 0.00 -0.014 A ATOM 15 C LIG 1 7.415 -0.480 -2.205 0.00 0.00 +0.009 A ATOM 16 C LIG 1 7.489 -1.821 -2.594 0.00 0.00 +0.001 A ATOM 17 C LIG 1 7.193 -2.852 -1.687 0.00 0.00 +0.000 A ATOM 18 C LIG 1 6.817 -2.562 -0.373 0.00 0.00 +0.005 A ATOM 19 C LIG 1 6.262 1.900 1.983 0.00 0.00 +0.005 A ATOM 20 C LIG 1 6.741 -1.230 0.004 0.00 0.00 -0.029 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C LIG 1 0.079 -2.429 0.114 0.00 0.00 +0.325 C ATOM 22 O LIG 1 -0.690 -2.828 -0.751 0.00 0.00 -0.249 OA BRANCH 21 23 ATOM 23 OXT LIG 1 0.664 -3.283 0.988 0.00 0.00 -0.479 OA ATOM 24 HXT LIG 1 1.220 -2.835 1.670 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 1 25 ATOM 25 C LIG 1 -0.329 -0.006 -0.606 0.00 0.00 +0.035 C BRANCH 25 26 ATOM 26 C LIG 1 -1.741 0.404 -0.166 0.00 0.00 +0.026 C BRANCH 26 27 ATOM 27 C LIG 1 -2.763 -0.733 -0.138 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 N LIG 1 -4.097 -0.253 0.160 0.00 0.00 -0.251 N ATOM 29 N LIG 1 -4.396 0.195 1.389 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 -5.668 0.572 1.372 0.00 0.00 -0.130 NA ATOM 31 C LIG 1 -6.170 0.348 0.112 0.00 0.00 +0.113 A ATOM 32 C LIG 1 -5.171 -0.181 -0.676 0.00 0.00 +0.138 A BRANCH 31 33 ATOM 33 C LIG 1 -7.540 0.642 -0.273 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -8.413 1.217 0.662 0.00 0.00 +0.010 A ATOM 35 C LIG 1 -9.738 1.513 0.324 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -10.220 1.246 -0.964 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -9.354 0.663 -1.899 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -8.028 0.367 -1.558 0.00 0.00 +0.010 A BRANCH 36 39 ATOM 39 C LIG 1 -11.655 1.543 -1.326 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -12.478 0.484 -1.093 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -11.817 1.861 -2.641 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -12.180 2.587 -0.626 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 31 33 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 12