REMARK Name = BDB043422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.033 -2.344 1.403 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.681 -2.603 2.092 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.323 -2.417 0.070 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.381 -1.962 -0.830 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.692 -3.096 -0.173 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.767 -2.211 0.279 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -2.926 -1.377 -0.296 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.123 -2.094 1.603 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -2.545 -2.731 2.487 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.196 -1.028 1.917 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -3.609 0.309 1.992 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.968 0.932 2.705 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -3.131 0.976 0.907 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -2.833 0.444 -0.151 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -3.042 2.287 1.205 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.562 3.242 0.224 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -3.506 3.320 -0.982 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -1.121 2.936 -0.197 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -2.580 4.594 0.954 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -5.417 -1.133 0.982 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -6.507 -0.142 1.321 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -7.278 -0.288 2.484 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -8.262 0.651 2.802 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.486 1.741 1.961 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.736 1.887 0.795 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.748 0.952 0.477 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -1.874 -3.528 -1.643 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -2.208 -2.426 -2.601 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -1.400 -1.332 -2.810 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -0.514 -1.149 -2.345 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -2.022 -0.526 -3.722 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -3.157 -1.047 -4.129 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -3.286 -2.222 -3.435 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 1.246 -1.691 1.908 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 2.538 -2.424 1.486 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 2.708 -3.902 1.916 0.00 0.00 -0.009 C ATOM 37 C LIG 1 2.068 -4.906 0.936 0.00 0.00 +0.003 C ATOM 38 C LIG 1 1.783 -6.275 1.559 0.00 0.00 +0.000 C ATOM 39 C LIG 1 2.772 -6.610 2.669 0.00 0.00 +0.000 C ATOM 40 C LIG 1 2.703 -5.594 3.811 0.00 0.00 +0.000 C ATOM 41 C LIG 1 2.281 -4.188 3.361 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 1.236 -0.175 1.547 0.00 0.00 +0.145 C BRANCH 42 43 ATOM 43 O LIG 1 -0.005 0.374 2.041 0.00 0.00 -0.389 OA ATOM 44 H LIG 1 -0.705 -0.079 1.535 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 2.360 0.656 2.186 0.00 0.00 +0.110 C BRANCH 45 46 ATOM 46 S LIG 1 3.836 0.906 1.135 0.00 0.00 -0.082 S BRANCH 46 48 ATOM 47 N LIG 1 3.942 3.271 -0.231 0.00 0.00 -0.220 N ATOM 48 C LIG 1 3.266 2.121 0.055 0.00 0.00 +0.209 A ATOM 49 N LIG 1 2.176 2.087 -0.673 0.00 0.00 -0.102 NA ATOM 50 N LIG 1 2.171 3.251 -1.405 0.00 0.00 -0.022 NA ATOM 51 N LIG 1 3.244 3.984 -1.140 0.00 0.00 -0.043 NA BRANCH 47 52 ATOM 52 C LIG 1 5.244 3.730 0.195 0.00 0.00 +0.153 C BRANCH 52 53 ATOM 53 C LIG 1 6.393 3.158 -0.654 0.00 0.00 +0.058 C BRANCH 53 58 ATOM 54 C LIG 1 5.436 4.258 -6.222 0.00 0.00 +0.148 C ATOM 55 N LIG 1 5.741 3.961 -4.813 0.00 0.00 -0.356 N ATOM 56 C LIG 1 5.506 2.723 -4.325 0.00 0.00 +0.085 A ATOM 57 C LIG 1 5.752 2.433 -2.987 0.00 0.00 +0.021 A ATOM 58 C LIG 1 6.238 3.428 -2.136 0.00 0.00 -0.043 A ATOM 59 C LIG 1 6.478 4.696 -2.667 0.00 0.00 +0.021 A ATOM 60 C LIG 1 6.213 4.942 -4.010 0.00 0.00 +0.085 A ENDBRANCH 53 58 ENDBRANCH 52 53 ENDBRANCH 47 52 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 34 42 ENDBRANCH 1 34 TORSDOF 21