REMARK Name = BDB053165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 0.007 1.528 1.607 0.00 0.00 -0.301 N ATOM 2 H UNK A 0 -0.363 1.123 2.462 0.00 0.00 +0.150 HD ATOM 3 C UNK A 0 -0.846 1.647 0.535 0.00 0.00 +0.231 C ATOM 4 O UNK A 0 -0.427 1.845 -0.608 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C UNK A 0 1.438 1.284 1.375 0.00 0.00 +0.187 C BRANCH 5 8 ATOM 6 N UNK A 0 2.922 -0.557 0.586 0.00 0.00 -0.305 N ATOM 7 H UNK A 0 3.662 -0.047 1.056 0.00 0.00 +0.149 HD ATOM 8 C UNK A 0 1.623 -0.177 0.863 0.00 0.00 +0.236 C ATOM 9 O UNK A 0 0.674 -0.937 0.663 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C UNK A 0 3.217 -1.931 0.168 0.00 0.00 +0.121 C ATOM 11 C UNK A 0 2.898 -2.147 -1.311 0.00 0.00 +0.035 C BRANCH 10 12 ATOM 12 C UNK A 0 4.712 -2.172 0.450 0.00 0.00 +0.070 C ATOM 13 S UNK A 0 5.207 -3.447 1.415 0.00 0.00 -0.038 S BRANCH 12 14 ATOM 14 N VAL A 1 5.549 -1.249 -0.161 0.00 0.00 -0.327 N ATOM 15 H VAL A 1 5.069 -0.471 -0.610 0.00 0.00 +0.147 HD BRANCH 14 16 ATOM 16 CA VAL A 1 6.933 -0.932 0.257 0.00 0.00 +0.182 C BRANCH 16 18 ATOM 17 CG1 VAL A 1 9.186 -0.034 -0.515 0.00 0.00 +0.009 C ATOM 18 CB VAL A 1 7.748 -0.368 -0.926 0.00 0.00 +0.014 C ATOM 19 CG2 VAL A 1 7.785 -1.360 -2.095 0.00 0.00 +0.009 C ENDBRANCH 16 18 BRANCH 16 20 ATOM 20 C VAL A 1 6.758 0.117 1.364 0.00 0.00 +0.325 C ATOM 21 O VAL A 1 5.847 0.934 1.432 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 OXT VAL A 1 7.723 0.079 2.300 0.00 0.00 -0.479 OA ATOM 23 HXT VAL A 1 7.472 0.759 2.960 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 16 20 ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 24 ATOM 24 C UNK A 0 2.266 1.558 2.651 0.00 0.00 +0.141 C ATOM 25 C UNK A 0 1.977 2.925 3.264 0.00 0.00 +0.040 C BRANCH 24 26 ATOM 26 O UNK A 0 2.076 0.566 3.660 0.00 0.00 -0.390 OA ATOM 27 H UNK A 0 1.122 0.356 3.750 0.00 0.00 +0.210 HD ENDBRANCH 24 26 ENDBRANCH 5 24 ENDBRANCH 1 5 BRANCH 3 28 ATOM 28 C UNK A 0 -2.371 1.558 0.835 0.00 0.00 +0.141 C BRANCH 28 29 ATOM 29 N UNK A 0 -3.060 1.057 -0.382 0.00 0.00 -0.305 NA ATOM 30 H UNK A 0 -2.339 0.677 -1.005 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C UNK A 0 -3.735 2.145 -1.104 0.00 0.00 +0.086 C BRANCH 31 32 ATOM 32 C UNK A 0 -4.343 1.667 -2.433 0.00 0.00 +0.050 C BRANCH 32 33 ATOM 33 C UNK A 0 -5.499 0.708 -2.272 0.00 0.00 -0.046 A ATOM 34 C UNK A 0 -6.800 1.187 -2.051 0.00 0.00 +0.012 A ATOM 35 C UNK A 0 -7.886 0.304 -1.902 0.00 0.00 -0.018 A ATOM 36 C UNK A 0 -7.660 -1.089 -1.974 0.00 0.00 -0.018 A ATOM 37 C UNK A 0 -8.745 -1.970 -1.829 0.00 0.00 +0.008 A ATOM 38 C UNK A 0 -10.035 -1.485 -1.615 0.00 0.00 +0.001 A ATOM 39 C UNK A 0 -10.258 -0.114 -1.542 0.00 0.00 +0.001 A ATOM 40 C UNK A 0 -6.356 -1.561 -2.186 0.00 0.00 +0.009 A ATOM 41 C UNK A 0 -9.191 0.776 -1.686 0.00 0.00 +0.008 A ATOM 42 C UNK A 0 -5.288 -0.673 -2.331 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 43 ATOM 43 C UNK A 0 -2.814 0.674 2.015 0.00 0.00 +0.039 C BRANCH 43 44 ATOM 44 C UNK A 0 -2.374 -0.798 1.963 0.00 0.00 +0.122 C BRANCH 44 45 ATOM 45 C UNK A 0 -1.257 -1.100 2.939 0.00 0.00 +0.305 C ATOM 46 O UNK A 0 -0.629 -0.249 3.560 0.00 0.00 -0.251 OA BRANCH 45 47 ATOM 47 O UNK A 0 -0.999 -2.415 3.065 0.00 0.00 -0.481 OA ATOM 48 H UNK A 0 -1.494 -2.964 2.426 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 28 43 ENDBRANCH 3 28 TORSDOF 20