REMARK Name = BDB062894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.419 -1.633 0.723 0.00 0.00 +0.213 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.347 -0.947 0.671 0.00 0.00 -0.032 A ATOM 3 C LIG 1 0.017 -1.068 1.099 0.00 0.00 +0.011 A ATOM 4 C LIG 1 -0.984 -1.540 0.231 0.00 0.00 -0.016 A ATOM 5 C LIG 1 -0.634 -1.867 -1.089 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.689 -1.765 -1.516 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.675 -1.315 -0.640 0.00 0.00 +0.005 A BRANCH 2 8 ATOM 8 C LIG 1 2.420 -0.442 1.605 0.00 0.00 +0.141 C BRANCH 8 9 ATOM 9 N LIG 1 3.270 -1.538 2.048 0.00 0.00 -0.186 NA ATOM 10 H LIG 1 2.850 -2.313 2.555 0.00 0.00 +0.148 HD BRANCH 9 11 ATOM 11 S LIG 1 4.846 -1.202 2.488 0.00 0.00 +0.059 S ATOM 12 O LIG 1 5.325 -2.366 3.200 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 4.872 0.118 3.077 0.00 0.00 -0.153 OA BRANCH 11 16 ATOM 14 C LIG 1 6.659 0.150 -0.900 0.00 0.00 +0.031 A ATOM 15 C LIG 1 6.036 0.071 0.357 0.00 0.00 +0.051 A ATOM 16 C LIG 1 5.652 -1.160 0.911 0.00 0.00 +0.107 A ATOM 17 C LIG 1 5.904 -2.357 0.246 0.00 0.00 +0.028 A ATOM 18 C LIG 1 6.532 -2.312 -0.990 0.00 0.00 +0.004 A ATOM 19 C LIG 1 6.901 -1.079 -1.546 0.00 0.00 +0.023 A BRANCH 14 21 ATOM 20 C LIG 1 6.643 2.624 -0.833 0.00 0.00 +0.129 C ATOM 21 N LIG 1 7.053 1.368 -1.459 0.00 0.00 -0.336 N ATOM 22 C LIG 1 7.356 1.435 -2.888 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 -3.157 -0.442 0.330 0.00 0.00 -0.295 N ATOM 24 H LIG 1 -3.630 -0.457 -0.568 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -3.200 0.673 1.128 0.00 0.00 +0.246 C ATOM 26 O LIG 1 -2.651 0.759 2.219 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.894 1.839 0.553 0.00 0.00 +0.045 A ATOM 28 C LIG 1 -5.232 1.846 0.181 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -6.319 0.883 0.288 0.00 0.00 -0.006 A ATOM 30 C LIG 1 -7.479 1.431 -0.291 0.00 0.00 +0.030 A ATOM 31 C LIG 1 -7.152 2.788 -0.761 0.00 0.00 +0.194 C ATOM 32 O LIG 1 -7.899 3.569 -1.313 0.00 0.00 -0.287 OA ATOM 33 C LIG 1 -8.694 0.774 -0.358 0.00 0.00 +0.012 A ATOM 34 C LIG 1 -8.753 -0.504 0.191 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -7.617 -1.072 0.794 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.399 -0.378 0.854 0.00 0.00 +0.009 A ATOM 37 C LIG 1 -5.733 3.015 -0.427 0.00 0.00 +0.031 A ATOM 38 C LIG 1 -4.989 4.162 -0.649 0.00 0.00 +0.012 A ATOM 39 C LIG 1 -3.661 4.150 -0.237 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -3.117 3.000 0.359 0.00 0.00 +0.014 A ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 41 ATOM 41 C LIG 1 -3.149 -2.900 0.233 0.00 0.00 +0.330 C ATOM 42 O LIG 1 -4.224 -2.888 -0.355 0.00 0.00 -0.249 OA BRANCH 41 43 ATOM 43 OXT LIG 1 -2.509 -4.061 0.519 0.00 0.00 -0.479 OA ATOM 44 HXT LIG 1 -1.639 -3.941 0.951 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 1 41 TORSDOF 10