REMARK Name = BDB044450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.773 -1.156 -0.243 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.298 -1.691 -0.959 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.111 -0.119 0.385 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.685 0.664 1.140 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.380 -0.004 0.029 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.029 0.845 1.028 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -1.749 1.819 1.020 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.218 0.479 1.624 0.00 0.00 +0.236 C ATOM 9 O LIG 1 -3.674 -0.661 1.535 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 CA LIG 1 -3.946 1.622 2.369 0.00 0.00 +0.187 C BRANCH 10 11 ATOM 11 N LIG 1 -5.251 1.159 2.830 0.00 0.00 -0.268 N ATOM 12 H LIG 1 -5.234 0.441 3.545 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -6.305 1.063 1.975 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.380 1.609 0.883 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.236 0.251 2.523 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.424 -0.121 1.780 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -9.297 1.100 1.468 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -9.203 -1.053 2.720 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.054 -0.901 0.513 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -3.108 2.131 3.550 0.00 0.00 +0.187 C BRANCH 20 21 ATOM 21 O LIG 1 -3.035 1.148 4.586 0.00 0.00 -0.393 OA ATOM 22 H LIG 1 -2.464 1.510 5.287 0.00 0.00 +0.209 HD ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -1.526 0.556 -1.399 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -2.873 1.137 -1.651 0.00 0.00 +0.061 A ATOM 25 N LIG 1 -3.040 2.504 -1.667 0.00 0.00 -0.241 NA ATOM 26 C LIG 1 -4.338 2.694 -1.731 0.00 0.00 +0.196 A ATOM 27 N LIG 1 -5.018 1.508 -1.763 0.00 0.00 -0.351 N ATOM 28 H LIG 1 -6.021 1.405 -1.693 0.00 0.00 +0.166 HD ATOM 29 C LIG 1 -4.092 0.502 -1.755 0.00 0.00 +0.107 A ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 3 5 BRANCH 1 30 ATOM 30 C LIG 1 2.180 -1.438 0.024 0.00 0.00 +0.102 C BRANCH 30 31 ATOM 31 C LIG 1 3.110 -0.417 -0.699 0.00 0.00 +0.139 C BRANCH 31 32 ATOM 32 O LIG 1 4.430 -0.507 -0.147 0.00 0.00 -0.390 OA ATOM 33 H LIG 1 4.371 -0.236 0.786 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 3.174 -0.618 -2.224 0.00 0.00 +0.073 C BRANCH 34 36 ATOM 35 C LIG 1 3.255 1.582 -3.457 0.00 0.00 +0.017 C ATOM 36 C LIG 1 3.877 0.530 -2.900 0.00 0.00 +0.010 C BRANCH 36 37 ATOM 37 C LIG 1 5.360 0.434 -3.003 0.00 0.00 +0.240 C ATOM 38 N LIG 1 6.007 1.494 -2.413 0.00 0.00 -0.312 N ATOM 39 H LIG 1 5.452 2.063 -1.789 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 5.905 -0.524 -3.532 0.00 0.00 -0.271 OA BRANCH 38 41 ATOM 41 C LIG 1 7.438 1.450 -2.204 0.00 0.00 +0.105 C BRANCH 41 42 ATOM 42 C LIG 1 8.000 2.788 -1.725 0.00 0.00 +0.022 C BRANCH 42 43 ATOM 43 C LIG 1 8.247 3.825 -2.840 0.00 0.00 -0.016 C ATOM 44 C LIG 1 6.984 4.203 -3.613 0.00 0.00 +0.007 C ATOM 45 C LIG 1 8.874 5.087 -2.235 0.00 0.00 +0.007 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 30 31 BRANCH 30 46 ATOM 46 C LIG 1 2.538 -2.909 -0.293 0.00 0.00 +0.028 C BRANCH 46 47 ATOM 47 C LIG 1 1.967 -4.001 0.647 0.00 0.00 -0.009 C ATOM 48 C LIG 1 2.164 -3.697 2.136 0.00 0.00 +0.003 C ATOM 49 C LIG 1 1.833 -4.910 3.011 0.00 0.00 +0.000 C ATOM 50 C LIG 1 0.738 -5.804 2.429 0.00 0.00 +0.000 C ATOM 51 C LIG 1 -0.217 -5.029 1.533 0.00 0.00 +0.000 C ATOM 52 C LIG 1 0.503 -4.379 0.347 0.00 0.00 +0.003 C ENDBRANCH 46 47 ENDBRANCH 30 46 ENDBRANCH 1 30 TORSDOF 21