REMARK Name = BDB062895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.332 -2.991 -1.505 0.00 0.00 +0.213 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 0.752 -0.862 -0.647 0.00 0.00 -0.032 A ATOM 3 C LIG 1 -0.436 -1.599 -0.516 0.00 0.00 +0.011 A ATOM 4 C LIG 1 -1.023 -2.233 -1.625 0.00 0.00 -0.016 A ATOM 5 C LIG 1 -0.404 -2.106 -2.877 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.782 -1.384 -3.014 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.361 -0.769 -1.905 0.00 0.00 +0.005 A BRANCH 2 8 ATOM 8 C LIG 1 1.368 -0.205 0.564 0.00 0.00 +0.141 C BRANCH 8 9 ATOM 9 N LIG 1 1.953 -1.206 1.447 0.00 0.00 -0.186 NA ATOM 10 H LIG 1 2.569 -1.904 1.037 0.00 0.00 +0.148 HD BRANCH 9 11 ATOM 11 S LIG 1 2.323 -0.783 3.022 0.00 0.00 +0.059 S ATOM 12 O LIG 1 3.049 -1.897 3.591 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 1.121 -0.261 3.633 0.00 0.00 -0.153 OA BRANCH 11 16 ATOM 14 C LIG 1 5.720 1.284 2.178 0.00 0.00 +0.031 A ATOM 15 C LIG 1 4.772 0.267 2.380 0.00 0.00 +0.051 A ATOM 16 C LIG 1 3.466 0.555 2.805 0.00 0.00 +0.107 A ATOM 17 C LIG 1 3.064 1.863 3.059 0.00 0.00 +0.028 A ATOM 18 C LIG 1 3.975 2.889 2.853 0.00 0.00 +0.004 A ATOM 19 C LIG 1 5.275 2.599 2.411 0.00 0.00 +0.023 A BRANCH 14 21 ATOM 20 C LIG 1 7.582 -0.311 2.072 0.00 0.00 +0.129 C ATOM 21 N LIG 1 7.015 0.995 1.725 0.00 0.00 -0.336 N ATOM 22 C LIG 1 7.989 2.081 1.613 0.00 0.00 +0.129 C ENDBRANCH 14 21 ENDBRANCH 11 16 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 -3.429 -2.048 -1.307 0.00 0.00 -0.295 N ATOM 24 H LIG 1 -3.604 -1.741 -0.356 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -4.292 -1.703 -2.314 0.00 0.00 +0.246 C ATOM 26 O LIG 1 -4.231 -2.116 -3.462 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -5.391 -0.813 -1.901 0.00 0.00 +0.045 A ATOM 28 C LIG 1 -5.192 0.496 -1.485 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -4.027 1.366 -1.419 0.00 0.00 -0.006 A ATOM 30 C LIG 1 -4.403 2.600 -0.861 0.00 0.00 +0.030 A ATOM 31 C LIG 1 -5.852 2.550 -0.590 0.00 0.00 +0.194 C ATOM 32 O LIG 1 -6.534 3.431 -0.113 0.00 0.00 -0.287 OA ATOM 33 C LIG 1 -3.528 3.652 -0.658 0.00 0.00 +0.012 A ATOM 34 C LIG 1 -2.204 3.459 -1.047 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -1.803 2.244 -1.632 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -2.715 1.196 -1.828 0.00 0.00 +0.009 A ATOM 37 C LIG 1 -6.310 1.212 -1.016 0.00 0.00 +0.031 A ATOM 38 C LIG 1 -7.598 0.705 -0.979 0.00 0.00 +0.012 A ATOM 39 C LIG 1 -7.786 -0.596 -1.440 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -6.691 -1.351 -1.897 0.00 0.00 +0.014 A ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 41 ATOM 41 C LIG 1 -2.333 -3.995 -0.347 0.00 0.00 +0.330 C ATOM 42 O LIG 1 -2.888 -3.847 0.734 0.00 0.00 -0.249 OA BRANCH 41 43 ATOM 43 OXT LIG 1 -1.618 -5.113 -0.596 0.00 0.00 -0.479 OA ATOM 44 HXT LIG 1 -1.684 -5.633 0.233 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 1 41 TORSDOF 10