REMARK Name = BDB056088 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.462 -2.239 1.417 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -1.296 -3.224 1.248 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -2.552 -1.640 0.825 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -2.653 -0.422 0.700 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.651 -2.627 0.361 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -4.871 -1.889 0.018 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -4.719 -1.213 -0.725 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -5.731 -1.472 1.011 0.00 0.00 +0.235 C ATOM 9 O LIG 1 -5.562 -1.790 2.190 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -6.978 -0.668 0.561 0.00 0.00 +0.173 C BRANCH 10 11 ATOM 11 N LIG 1 -7.325 0.285 1.609 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -6.605 0.612 2.244 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -8.544 0.873 1.700 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -9.493 0.612 0.977 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -8.514 1.801 2.682 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -9.666 2.643 2.937 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -10.036 3.474 1.702 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -9.215 3.599 4.053 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.852 1.819 3.448 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.904 -0.028 -0.835 0.00 0.00 +0.113 C BRANCH 20 21 ATOM 21 S LIG 1 -5.654 1.307 -0.950 0.00 0.00 -0.084 S BRANCH 21 22 ATOM 22 S LIG 1 -5.178 1.290 -2.951 0.00 0.00 -0.035 S BRANCH 22 23 ATOM 23 C LIG 1 -6.550 2.163 -3.683 0.00 0.00 +0.137 A ATOM 24 C LIG 1 -6.456 3.406 -4.292 0.00 0.00 +0.159 A ATOM 25 C LIG 1 -7.593 4.037 -4.806 0.00 0.00 +0.037 A ATOM 26 C LIG 1 -8.816 3.384 -4.704 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -8.843 2.138 -4.100 0.00 0.00 +0.112 A ATOM 28 N LIG 1 -7.748 1.520 -3.599 0.00 0.00 -0.246 NA BRANCH 24 29 ATOM 29 N LIG 1 -5.190 4.075 -4.415 0.00 0.00 +0.059 N ATOM 30 O LIG 1 -4.344 3.560 -5.156 0.00 0.00 -0.126 OA ATOM 31 O LIG 1 -5.068 5.156 -3.822 0.00 0.00 -0.126 OA ENDBRANCH 24 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 32 ATOM 32 C LIG 1 -3.185 -3.523 -0.803 0.00 0.00 +0.067 C BRANCH 32 33 ATOM 33 C LIG 1 -3.006 -2.805 -2.123 0.00 0.00 -0.045 A ATOM 34 C LIG 1 -1.803 -2.153 -2.423 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -1.655 -1.465 -3.629 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.704 -1.426 -4.545 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.902 -2.079 -4.261 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.052 -2.765 -3.056 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 5 32 ENDBRANCH 3 5 BRANCH 1 39 ATOM 39 C LIG 1 -0.308 -1.482 1.895 0.00 0.00 +0.162 C BRANCH 39 40 ATOM 40 C LIG 1 0.954 -2.102 1.244 0.00 0.00 +0.234 C ATOM 41 N LIG 1 2.150 -1.484 1.548 0.00 0.00 -0.301 N ATOM 42 H LIG 1 2.204 -1.012 2.441 0.00 0.00 +0.150 HD ATOM 43 O LIG 1 0.885 -3.060 0.472 0.00 0.00 -0.274 OA BRANCH 41 44 ATOM 44 C LIG 1 3.411 -2.042 1.048 0.00 0.00 +0.182 C BRANCH 44 45 ATOM 45 C LIG 1 3.804 -3.247 1.915 0.00 0.00 +0.327 C ATOM 46 O LIG 1 3.516 -3.363 3.102 0.00 0.00 -0.249 OA BRANCH 45 47 ATOM 47 O LIG 1 4.562 -4.123 1.197 0.00 0.00 -0.467 OA ATOM 48 C LIG 1 4.985 -5.270 1.935 0.00 0.00 +0.280 C ENDBRANCH 45 47 ENDBRANCH 44 45 BRANCH 44 49 ATOM 49 C LIG 1 4.540 -1.008 1.132 0.00 0.00 +0.035 C BRANCH 49 50 ATOM 50 C LIG 1 4.316 0.208 0.228 0.00 0.00 +0.023 C BRANCH 50 51 ATOM 51 C LIG 1 5.348 1.318 0.448 0.00 0.00 +0.116 C BRANCH 51 52 ATOM 52 N LIG 1 6.644 0.963 -0.087 0.00 0.00 -0.355 N ATOM 53 H LIG 1 6.640 0.861 -1.105 0.00 0.00 +0.162 HD BRANCH 52 54 ATOM 54 C LIG 1 7.594 0.229 0.528 0.00 0.00 +0.210 C ATOM 55 N LIG 1 7.719 -0.027 1.774 0.00 0.00 -0.267 NA ATOM 56 H LIG 1 6.990 0.464 2.286 0.00 0.00 +0.190 HD BRANCH 54 57 ATOM 57 N LIG 1 8.555 -0.350 -0.274 0.00 0.00 -0.226 N ATOM 58 H LIG 1 9.140 -1.031 0.201 0.00 0.00 +0.191 HD BRANCH 57 59 ATOM 59 S LIG 1 8.890 -0.164 -1.889 0.00 0.00 +0.081 S ATOM 60 O LIG 1 7.703 0.368 -2.530 0.00 0.00 -0.148 OA ATOM 61 O LIG 1 9.458 -1.409 -2.361 0.00 0.00 -0.148 OA BRANCH 59 62 ATOM 62 C LIG 1 10.192 1.088 -1.856 0.00 0.00 +0.116 A ATOM 63 C LIG 1 11.518 0.694 -1.528 0.00 0.00 -0.023 A ATOM 64 C LIG 1 11.927 -0.710 -1.165 0.00 0.00 +0.046 C ATOM 65 C LIG 1 12.549 1.653 -1.576 0.00 0.00 +0.008 A ATOM 66 C LIG 1 12.299 2.979 -1.931 0.00 0.00 -0.050 A ATOM 67 C LIG 1 13.412 3.984 -1.954 0.00 0.00 +0.044 C ATOM 68 C LIG 1 10.988 3.362 -2.215 0.00 0.00 +0.008 A ATOM 69 C LIG 1 9.922 2.441 -2.187 0.00 0.00 -0.023 A ATOM 70 C LIG 1 8.563 2.988 -2.533 0.00 0.00 +0.046 C ENDBRANCH 59 62 ENDBRANCH 57 59 ENDBRANCH 54 57 ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 44 49 ENDBRANCH 41 44 ENDBRANCH 39 40 BRANCH 39 71 ATOM 71 C LIG 1 -0.254 -1.399 3.441 0.00 0.00 +0.015 C ATOM 72 C LIG 1 -1.472 -0.654 4.004 0.00 0.00 +0.010 C BRANCH 71 74 ATOM 73 C LIG 1 -1.155 -3.736 4.201 0.00 0.00 +0.004 C ATOM 74 C LIG 1 -0.007 -2.737 4.172 0.00 0.00 +0.002 C ENDBRANCH 71 74 ENDBRANCH 39 71 ENDBRANCH 1 39 TORSDOF 28