REMARK Name = BDB054457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.999 -0.493 -1.873 0.00 0.00 +0.253 C ATOM 2 C LIG 1 -0.954 0.187 -2.764 0.00 0.00 +0.195 C ATOM 3 C LIG 1 0.323 0.009 -1.960 0.00 0.00 +0.176 C ATOM 4 C LIG 1 0.105 -1.355 -1.313 0.00 0.00 +0.153 C ATOM 5 O LIG 1 -1.307 -1.426 -1.013 0.00 0.00 -0.348 OA ENDROOT BRANCH 1 10 ATOM 6 C LIG 1 -5.102 3.013 -0.705 0.00 0.00 +0.147 A ATOM 7 C LIG 1 -4.134 2.025 -0.461 0.00 0.00 +0.147 A ATOM 8 N LIG 1 -3.521 1.578 0.692 0.00 0.00 -0.231 NA ATOM 9 C LIG 1 -2.701 0.626 0.293 0.00 0.00 +0.203 A ATOM 10 N LIG 1 -2.751 0.446 -1.062 0.00 0.00 -0.286 N ATOM 11 C LIG 1 -3.674 1.324 -1.563 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -4.043 1.478 -2.846 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -4.984 2.442 -2.954 0.00 0.00 +0.225 A ATOM 14 N LIG 1 -5.528 3.198 -1.976 0.00 0.00 -0.219 NA BRANCH 6 15 ATOM 15 N LIG 1 -5.657 3.799 0.296 0.00 0.00 -0.341 N ATOM 16 H LIG 1 -5.560 3.402 1.224 0.00 0.00 +0.144 HD ATOM 17 H LIG 1 -6.559 4.174 0.034 0.00 0.00 +0.144 HD ENDBRANCH 6 15 ENDBRANCH 1 10 BRANCH 2 18 ATOM 18 O LIG 1 -0.798 -0.507 -4.020 0.00 0.00 -0.385 OA ATOM 19 H LIG 1 -1.584 -0.295 -4.559 0.00 0.00 +0.210 HD ENDBRANCH 2 18 BRANCH 3 20 ATOM 20 O LIG 1 1.473 0.047 -2.801 0.00 0.00 -0.387 OA ATOM 21 H LIG 1 1.174 -0.316 -3.662 0.00 0.00 +0.210 HD ENDBRANCH 3 20 BRANCH 4 22 ATOM 22 C LIG 1 0.882 -1.613 -0.018 0.00 0.00 +0.052 C BRANCH 22 23 ATOM 23 C LIG 1 2.409 -1.699 -0.176 0.00 0.00 +0.053 C BRANCH 23 24 ATOM 24 N LIG 1 2.986 -0.376 -0.386 0.00 0.00 -0.327 NA ATOM 25 H LIG 1 4.005 -0.435 -0.344 0.00 0.00 +0.118 HD ATOM 26 H LIG 1 2.770 -0.055 -1.339 0.00 0.00 +0.118 HD ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 3.077 -2.406 1.023 0.00 0.00 +0.020 C BRANCH 27 28 ATOM 28 C LIG 1 2.856 -1.797 2.417 0.00 0.00 +0.031 C BRANCH 28 29 ATOM 29 CA LIG 1 3.545 -0.452 2.686 0.00 0.00 +0.161 C BRANCH 29 30 ATOM 30 N LIG 1 5.013 -0.568 2.488 0.00 0.00 -0.318 NA ATOM 31 H1 LIG 1 5.380 -1.185 3.216 0.00 0.00 +0.119 HD ATOM 32 H2 LIG 1 5.425 0.343 2.707 0.00 0.00 +0.119 HD ENDBRANCH 29 30 BRANCH 29 33 ATOM 33 C LIG 1 3.259 0.009 4.123 0.00 0.00 +0.322 C ATOM 34 O LIG 1 4.091 0.229 4.993 0.00 0.00 -0.249 OA BRANCH 33 35 ATOM 35 OXT LIG 1 1.949 0.200 4.376 0.00 0.00 -0.480 OA ATOM 36 HXT LIG 1 1.926 0.515 5.304 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