REMARK Name = BDB062885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 1.978 -0.889 2.080 0.00 0.00 +0.213 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.580 -1.457 1.917 0.00 0.00 -0.016 A ATOM 3 C LIG 1 -0.422 -0.750 1.229 0.00 0.00 +0.011 A ATOM 4 C LIG 1 -1.711 -1.285 1.078 0.00 0.00 -0.032 A ATOM 5 C LIG 1 -1.990 -2.551 1.607 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -1.000 -3.267 2.279 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.277 -2.727 2.430 0.00 0.00 +0.006 A BRANCH 4 8 ATOM 8 C LIG 1 -2.758 -0.523 0.302 0.00 0.00 +0.141 C BRANCH 8 9 ATOM 9 N LIG 1 -2.539 -0.679 -1.129 0.00 0.00 -0.186 NA ATOM 10 H LIG 1 -2.417 -1.616 -1.505 0.00 0.00 +0.148 HD BRANCH 9 11 ATOM 11 S LIG 1 -3.195 0.431 -2.190 0.00 0.00 +0.059 S ATOM 12 O LIG 1 -2.955 -0.081 -3.520 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 -2.754 1.747 -1.784 0.00 0.00 -0.153 OA BRANCH 11 14 ATOM 14 C LIG 1 -4.934 0.298 -1.861 0.00 0.00 +0.106 A ATOM 15 C LIG 1 -5.566 1.258 -1.065 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -6.939 1.153 -0.798 0.00 0.00 -0.016 A ATOM 17 C LIG 1 -7.676 0.078 -1.351 0.00 0.00 -0.018 A ATOM 18 C LIG 1 -9.050 -0.022 -1.081 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -9.690 0.924 -0.278 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -8.965 1.982 0.264 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -7.022 -0.864 -2.163 0.00 0.00 +0.010 A ATOM 22 C LIG 1 -7.598 2.097 0.005 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -5.656 -0.755 -2.423 0.00 0.00 +0.029 A ENDBRANCH 11 14 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 26 ATOM 24 O LIG 1 4.720 -1.382 1.780 0.00 0.00 -0.270 OA ATOM 25 C LIG 1 4.054 -1.088 0.797 0.00 0.00 +0.246 C ATOM 26 N LIG 1 2.685 -0.940 0.809 0.00 0.00 -0.295 N ATOM 27 H LIG 1 2.264 -0.446 0.032 0.00 0.00 +0.150 HD BRANCH 25 28 ATOM 28 C LIG 1 4.691 -0.881 -0.517 0.00 0.00 +0.045 A ATOM 29 C LIG 1 5.697 0.053 -0.724 0.00 0.00 +0.006 A ATOM 30 C LIG 1 6.325 1.067 0.113 0.00 0.00 -0.006 A ATOM 31 C LIG 1 7.312 1.736 -0.634 0.00 0.00 +0.030 A ATOM 32 C LIG 1 7.319 1.160 -1.991 0.00 0.00 +0.194 C ATOM 33 O LIG 1 8.034 1.481 -2.916 0.00 0.00 -0.287 OA ATOM 34 C LIG 1 8.093 2.764 -0.139 0.00 0.00 +0.012 A ATOM 35 C LIG 1 7.867 3.151 1.180 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.879 2.511 1.950 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.102 1.470 1.419 0.00 0.00 +0.009 A ATOM 38 C LIG 1 6.277 0.115 -2.006 0.00 0.00 +0.031 A ATOM 39 C LIG 1 5.898 -0.680 -3.075 0.00 0.00 +0.012 A ATOM 40 C LIG 1 4.877 -1.600 -2.855 0.00 0.00 +0.001 A ATOM 41 C LIG 1 4.279 -1.704 -1.587 0.00 0.00 +0.014 A ENDBRANCH 25 28 ENDBRANCH 1 26 BRANCH 1 42 ATOM 42 C LIG 1 1.962 0.553 2.639 0.00 0.00 +0.330 C ATOM 43 O LIG 1 2.401 1.532 2.048 0.00 0.00 -0.249 OA BRANCH 42 44 ATOM 44 OXT LIG 1 1.392 0.661 3.867 0.00 0.00 -0.479 OA ATOM 45 HXT LIG 1 1.048 -0.183 4.219 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 1 42 TORSDOF 9