REMARK Name = BDB062891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.031 -0.512 1.775 0.00 0.00 +0.213 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.159 0.550 -0.070 0.00 0.00 -0.032 A ATOM 3 C LIG 1 0.228 0.227 0.932 0.00 0.00 +0.011 A ATOM 4 C LIG 1 -1.092 -0.159 0.626 0.00 0.00 -0.016 A ATOM 5 C LIG 1 -1.474 -0.169 -0.725 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -0.565 0.173 -1.729 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.743 0.529 -1.405 0.00 0.00 +0.005 A BRANCH 2 8 ATOM 8 C LIG 1 2.571 0.956 0.285 0.00 0.00 +0.141 C BRANCH 8 9 ATOM 9 N LIG 1 3.142 0.102 1.321 0.00 0.00 -0.186 NA ATOM 10 H LIG 1 2.989 -0.903 1.259 0.00 0.00 +0.148 HD BRANCH 9 11 ATOM 11 S LIG 1 4.556 0.567 2.078 0.00 0.00 +0.059 S ATOM 12 O LIG 1 4.951 -0.522 2.941 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 4.373 1.912 2.575 0.00 0.00 -0.153 OA BRANCH 11 17 ATOM 14 C LIG 1 7.526 0.700 -1.387 0.00 0.00 +0.162 A ATOM 15 C LIG 1 7.114 -0.541 -0.853 0.00 0.00 +0.163 A ATOM 16 C LIG 1 6.207 -0.572 0.210 0.00 0.00 +0.078 A ATOM 17 C LIG 1 5.713 0.628 0.732 0.00 0.00 +0.109 A ATOM 18 C LIG 1 6.129 1.858 0.224 0.00 0.00 +0.032 A ATOM 19 C LIG 1 7.033 1.891 -0.840 0.00 0.00 +0.051 A BRANCH 14 21 ATOM 20 C LIG 1 8.938 1.862 -2.927 0.00 0.00 +0.277 C ATOM 21 O LIG 1 8.409 0.639 -2.437 0.00 0.00 -0.491 OA ENDBRANCH 14 21 BRANCH 15 22 ATOM 22 O LIG 1 7.644 -1.659 -1.447 0.00 0.00 -0.491 OA ATOM 23 C LIG 1 7.409 -2.913 -0.820 0.00 0.00 +0.277 C ENDBRANCH 15 22 ENDBRANCH 11 17 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -3.404 -0.780 1.344 0.00 0.00 -0.295 N ATOM 25 H LIG 1 -3.534 -1.407 0.558 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.460 -0.601 2.203 0.00 0.00 +0.246 C ATOM 27 O LIG 1 -4.304 -0.252 3.368 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.780 -1.006 1.688 0.00 0.00 +0.045 A ATOM 29 C LIG 1 -6.352 -0.472 0.541 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -5.977 0.602 -0.370 0.00 0.00 -0.006 A ATOM 31 C LIG 1 -6.924 0.677 -1.407 0.00 0.00 +0.030 A ATOM 32 C LIG 1 -7.957 -0.343 -1.152 0.00 0.00 +0.194 C ATOM 33 O LIG 1 -8.933 -0.578 -1.831 0.00 0.00 -0.287 OA ATOM 34 C LIG 1 -6.864 1.591 -2.443 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -5.799 2.488 -2.435 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -4.850 2.457 -1.397 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -4.940 1.521 -0.356 0.00 0.00 +0.009 A ATOM 38 C LIG 1 -7.568 -1.027 0.098 0.00 0.00 +0.031 A ATOM 39 C LIG 1 -8.247 -2.041 0.752 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -7.681 -2.533 1.925 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -6.458 -2.022 2.391 0.00 0.00 +0.014 A ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 42 ATOM 42 C LIG 1 -1.541 -1.712 2.626 0.00 0.00 +0.330 C ATOM 43 O LIG 1 -0.649 -2.490 2.313 0.00 0.00 -0.249 OA BRANCH 42 44 ATOM 44 OXT LIG 1 -2.217 -1.849 3.800 0.00 0.00 -0.479 OA ATOM 45 HXT LIG 1 -2.928 -1.170 3.921 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 1 42 TORSDOF 11