REMARK Name = BDB060889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.154 -2.177 -0.066 0.00 0.00 -0.310 N ATOM 2 H LIG 1 -2.049 -1.891 0.341 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.765 -3.477 0.137 0.00 0.00 +0.265 C ATOM 4 O LIG 1 0.322 -3.965 -0.139 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.866 -4.370 0.691 0.00 0.00 +0.153 C ATOM 6 N LIG 1 -2.295 -4.358 1.922 0.00 0.00 -0.175 NA BRANCH 5 7 ATOM 7 C LIG 1 -2.479 -5.328 -0.255 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -3.858 -5.366 -0.469 0.00 0.00 +0.136 A ATOM 9 C LIG 1 -4.446 -6.344 -1.283 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -3.631 -7.293 -1.899 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -2.247 -7.256 -1.707 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -1.671 -6.282 -0.884 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 N LIG 1 -4.715 -4.332 0.072 0.00 0.00 +0.057 N ATOM 14 O LIG 1 -5.688 -4.698 0.746 0.00 0.00 -0.126 OA ATOM 15 O LIG 1 -4.451 -3.167 -0.253 0.00 0.00 -0.126 OA ENDBRANCH 8 13 ENDBRANCH 5 7 BRANCH 6 16 ATOM 16 N LIG 1 -1.718 -3.476 2.793 0.00 0.00 -0.215 N ATOM 17 H LIG 1 -1.462 -3.914 3.678 0.00 0.00 +0.176 HD BRANCH 16 18 ATOM 18 C LIG 1 -2.235 -2.228 3.001 0.00 0.00 +0.178 A ATOM 19 S LIG 1 -1.998 -1.452 4.520 0.00 0.00 -0.059 S ATOM 20 C LIG 1 -2.872 -0.092 3.957 0.00 0.00 +0.077 A ATOM 21 C LIG 1 -3.297 -0.297 2.658 0.00 0.00 +0.080 A ATOM 22 N LIG 1 -2.897 -1.514 2.115 0.00 0.00 -0.224 NA BRANCH 21 23 ATOM 23 C LIG 1 -4.083 0.659 1.875 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -4.350 0.394 0.525 0.00 0.00 +0.010 A ATOM 25 C LIG 1 -5.094 1.289 -0.258 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -5.603 2.476 0.288 0.00 0.00 -0.018 A ATOM 27 C LIG 1 -5.345 2.736 1.641 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -4.595 1.843 2.424 0.00 0.00 +0.010 A BRANCH 26 29 ATOM 29 C LIG 1 -6.390 3.414 -0.527 0.00 0.00 -0.018 A ATOM 30 C LIG 1 -7.688 3.794 -0.140 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -8.433 4.692 -0.907 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -7.892 5.228 -2.075 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.608 4.862 -2.477 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -5.864 3.962 -1.709 0.00 0.00 +0.008 A ENDBRANCH 26 29 ENDBRANCH 21 23 ENDBRANCH 16 18 ENDBRANCH 6 16 ENDBRANCH 3 5 BRANCH 1 35 ATOM 35 C LIG 1 -0.336 -1.186 -0.727 0.00 0.00 +0.104 C BRANCH 35 36 ATOM 36 C LIG 1 0.033 -0.021 0.186 0.00 0.00 +0.020 C BRANCH 36 37 ATOM 37 C LIG 1 0.905 -0.389 1.393 0.00 0.00 +0.020 C BRANCH 37 38 ATOM 38 C LIG 1 2.209 -1.110 1.049 0.00 0.00 +0.101 C BRANCH 38 39 ATOM 39 N LIG 1 3.029 -0.279 0.171 0.00 0.00 -0.343 N ATOM 40 H LIG 1 3.171 0.665 0.549 0.00 0.00 +0.146 HD BRANCH 39 49 ATOM 41 N LIG 1 6.851 1.698 -0.606 0.00 0.00 -0.222 N ATOM 42 C LIG 1 5.566 1.407 -0.234 0.00 0.00 +0.256 C ATOM 43 O LIG 1 4.734 2.149 0.257 0.00 0.00 -0.269 OA ATOM 44 C LIG 1 5.341 -0.009 -0.538 0.00 0.00 +0.070 A ATOM 45 C LIG 1 6.510 -0.490 -1.107 0.00 0.00 +0.051 A ATOM 46 C LIG 1 6.648 -1.799 -1.519 0.00 0.00 +0.014 A ATOM 47 C LIG 1 5.544 -2.632 -1.344 0.00 0.00 +0.003 A ATOM 48 C LIG 1 4.350 -2.140 -0.766 0.00 0.00 +0.024 A ATOM 49 C LIG 1 4.224 -0.810 -0.326 0.00 0.00 +0.040 A ATOM 50 C LIG 1 7.464 0.614 -1.170 0.00 0.00 +0.255 C ATOM 51 O LIG 1 8.585 0.531 -1.635 0.00 0.00 -0.270 OA BRANCH 41 58 ATOM 52 O LIG 1 7.479 7.160 -0.539 0.00 0.00 -0.275 OA ATOM 53 C LIG 1 7.434 5.932 -0.522 0.00 0.00 +0.219 C ATOM 54 N LIG 1 6.920 5.228 -1.585 0.00 0.00 -0.255 N ATOM 55 H LIG 1 6.540 5.781 -2.342 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 6.831 3.862 -1.732 0.00 0.00 +0.240 C ATOM 57 O LIG 1 6.346 3.376 -2.752 0.00 0.00 -0.273 OA ATOM 58 C LIG 1 7.443 3.028 -0.600 0.00 0.00 +0.171 C ATOM 59 C LIG 1 7.314 3.765 0.732 0.00 0.00 +0.041 C ATOM 60 C LIG 1 8.001 5.121 0.620 0.00 0.00 +0.098 C ENDBRANCH 41 58 ENDBRANCH 39 49 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 14