REMARK Name = BDB061013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.348 -1.421 -0.682 0.00 0.00 +0.253 C ATOM 2 C LIG 1 -1.648 -0.536 -1.721 0.00 0.00 +0.195 C ATOM 3 C LIG 1 -0.537 0.125 -0.919 0.00 0.00 +0.176 C ATOM 4 C LIG 1 -0.215 -0.944 0.121 0.00 0.00 +0.153 C ATOM 5 O LIG 1 -1.490 -1.519 0.479 0.00 0.00 -0.348 OA ENDROOT BRANCH 1 10 ATOM 6 C LIG 1 -6.074 1.315 0.817 0.00 0.00 +0.147 A ATOM 7 C LIG 1 -5.393 0.142 0.449 0.00 0.00 +0.147 A ATOM 8 N LIG 1 -5.794 -1.175 0.370 0.00 0.00 -0.231 NA ATOM 9 C LIG 1 -4.722 -1.825 -0.029 0.00 0.00 +0.203 A ATOM 10 N LIG 1 -3.654 -0.986 -0.237 0.00 0.00 -0.286 N ATOM 11 C LIG 1 -4.068 0.282 0.066 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.364 1.425 0.001 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -4.121 2.480 0.365 0.00 0.00 +0.225 A ATOM 14 N LIG 1 -5.413 2.493 0.753 0.00 0.00 -0.219 NA BRANCH 6 15 ATOM 15 N LIG 1 -7.403 1.328 1.222 0.00 0.00 -0.341 N ATOM 16 H LIG 1 -7.919 0.505 0.930 0.00 0.00 +0.144 HD ATOM 17 H LIG 1 -7.836 2.232 1.085 0.00 0.00 +0.144 HD ENDBRANCH 6 15 ENDBRANCH 1 10 BRANCH 2 18 ATOM 18 O LIG 1 -1.060 -1.354 -2.754 0.00 0.00 -0.385 OA ATOM 19 H LIG 1 -0.252 -0.864 -3.023 0.00 0.00 +0.210 HD ENDBRANCH 2 18 BRANCH 3 20 ATOM 20 O LIG 1 0.562 0.446 -1.767 0.00 0.00 -0.387 OA ATOM 21 H LIG 1 1.243 0.834 -1.167 0.00 0.00 +0.210 HD ENDBRANCH 3 20 BRANCH 4 22 ATOM 22 C LIG 1 0.458 -0.433 1.399 0.00 0.00 +0.052 C BRANCH 22 23 ATOM 23 C LIG 1 1.892 0.116 1.268 0.00 0.00 +0.053 C BRANCH 23 24 ATOM 24 N LIG 1 1.912 1.346 0.465 0.00 0.00 -0.327 NA ATOM 25 H LIG 1 1.269 2.022 0.891 0.00 0.00 +0.118 HD ATOM 26 H LIG 1 2.828 1.792 0.567 0.00 0.00 +0.118 HD ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.872 -0.947 0.730 0.00 0.00 +0.020 C BRANCH 27 28 ATOM 28 C LIG 1 4.340 -0.489 0.697 0.00 0.00 +0.031 C BRANCH 28 29 ATOM 29 CA LIG 1 4.799 -0.000 -0.685 0.00 0.00 +0.161 C BRANCH 29 30 ATOM 30 N LIG 1 4.914 -1.146 -1.619 0.00 0.00 -0.318 NA ATOM 31 H1 LIG 1 5.296 -0.788 -2.498 0.00 0.00 +0.119 HD ATOM 32 H2 LIG 1 5.646 -1.770 -1.274 0.00 0.00 +0.119 HD ENDBRANCH 29 30 BRANCH 29 33 ATOM 33 C LIG 1 6.127 0.760 -0.558 0.00 0.00 +0.322 C ATOM 34 O LIG 1 6.362 1.669 0.222 0.00 0.00 -0.249 OA BRANCH 33 35 ATOM 35 OXT LIG 1 7.076 0.356 -1.431 0.00 0.00 -0.480 OA ATOM 36 HXT LIG 1 7.841 0.938 -1.236 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 13