REMARK Name = BDB048239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.428 -0.644 -1.029 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -0.628 0.265 -0.835 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -1.909 -0.186 -0.440 0.00 0.00 +0.009 A ATOM 4 C LIG 1 -2.088 -1.555 -0.242 0.00 0.00 +0.048 A ATOM 5 N LIG 1 -3.393 -1.750 0.140 0.00 0.00 -0.354 N ATOM 6 H LIG 1 -3.798 -2.651 0.351 0.00 0.00 +0.166 HD ATOM 7 C LIG 1 -4.072 -0.558 0.193 0.00 0.00 +0.052 A ATOM 8 C LIG 1 -5.406 -0.282 0.530 0.00 0.00 -0.020 A ATOM 9 C LIG 1 -6.508 -1.205 0.973 0.00 0.00 +0.038 C ATOM 10 C LIG 1 -7.744 -0.325 0.743 0.00 0.00 +0.009 C ATOM 11 C LIG 1 -7.292 1.132 0.930 0.00 0.00 +0.036 C ATOM 12 C LIG 1 -5.861 1.045 0.512 0.00 0.00 -0.029 A ATOM 13 C LIG 1 -4.989 2.045 0.174 0.00 0.00 +0.056 A ATOM 14 C LIG 1 -5.173 3.492 0.088 0.00 0.00 +0.260 A ATOM 15 O LIG 1 -6.200 4.096 0.319 0.00 0.00 -0.267 OA ATOM 16 N LIG 1 -3.974 4.003 -0.298 0.00 0.00 -0.289 N ATOM 17 H LIG 1 -3.806 4.985 -0.444 0.00 0.00 +0.172 HD ATOM 18 C LIG 1 -3.026 3.041 -0.475 0.00 0.00 +0.260 A ATOM 19 O LIG 1 -1.878 3.220 -0.825 0.00 0.00 -0.267 OA ATOM 20 C LIG 1 -3.668 1.764 -0.165 0.00 0.00 +0.062 A ATOM 21 C LIG 1 -1.063 -2.488 -0.421 0.00 0.00 +0.027 A ATOM 22 C LIG 1 -3.163 0.454 -0.166 0.00 0.00 +0.021 A ATOM 23 C LIG 1 0.190 -2.007 -0.816 0.00 0.00 +0.012 A ENDROOT BRANCH 1 27 ATOM 24 C LIG 1 3.937 -0.487 -1.826 0.00 0.00 +0.079 A ATOM 25 S LIG 1 3.752 1.164 -2.257 0.00 0.00 -0.080 S ATOM 26 C LIG 1 2.085 1.067 -1.869 0.00 0.00 +0.075 A ATOM 27 C LIG 1 1.764 -0.207 -1.439 0.00 0.00 +0.078 A ATOM 28 N LIG 1 2.837 -1.092 -1.429 0.00 0.00 -0.244 NA BRANCH 24 29 ATOM 29 C LIG 1 5.276 -1.154 -1.922 0.00 0.00 +0.063 C BRANCH 29 30 ATOM 30 C LIG 1 5.637 -1.941 -0.656 0.00 0.00 +0.009 C BRANCH 30 31 ATOM 31 C LIG 1 5.727 -1.135 0.649 0.00 0.00 +0.030 C BRANCH 31 32 ATOM 32 CA LIG 1 6.982 -0.261 0.786 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 6.955 0.871 -0.160 0.00 0.00 -0.318 NA ATOM 34 H1 LIG 1 6.150 1.460 0.080 0.00 0.00 +0.119 HD ATOM 35 H2 LIG 1 7.752 1.480 0.047 0.00 0.00 +0.119 HD ENDBRANCH 32 33 BRANCH 32 36 ATOM 36 C LIG 1 7.104 0.270 2.230 0.00 0.00 +0.322 C ATOM 37 O LIG 1 6.937 1.440 2.549 0.00 0.00 -0.249 OA BRANCH 36 38 ATOM 38 OXT LIG 1 7.446 -0.679 3.132 0.00 0.00 -0.480 OA ATOM 39 HXT LIG 1 7.574 -1.568 2.751 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 32 36 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 24 29 ENDBRANCH 1 27 TORSDOF 8