REMARK Name = BDB053164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 0.757 -0.511 1.058 0.00 0.00 +0.187 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 0 -0.250 -0.855 0.057 0.00 0.00 -0.301 N ATOM 3 H UNK A 0 -0.572 -0.093 -0.543 0.00 0.00 +0.150 HD ATOM 4 C UNK A 0 -1.197 -1.829 0.264 0.00 0.00 +0.231 C ATOM 5 O UNK A 0 -1.144 -2.621 1.200 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C UNK A 0 -2.310 -1.883 -0.815 0.00 0.00 +0.141 C BRANCH 6 7 ATOM 7 N UNK A 0 -2.257 -0.627 -1.618 0.00 0.00 -0.306 NA ATOM 8 H UNK A 0 -1.579 -0.757 -2.372 0.00 0.00 +0.123 HD BRANCH 7 9 ATOM 9 C UNK A 0 -3.553 -0.278 -2.206 0.00 0.00 +0.082 C BRANCH 9 10 ATOM 10 C UNK A 0 -4.177 0.944 -1.519 0.00 0.00 +0.018 C BRANCH 10 11 ATOM 11 C UNK A 0 -4.599 0.746 -0.046 0.00 0.00 -0.010 C ATOM 12 C UNK A 0 -5.740 -0.271 0.131 0.00 0.00 +0.003 C ATOM 13 C UNK A 0 -7.087 0.244 -0.372 0.00 0.00 +0.000 C ATOM 14 C UNK A 0 -7.452 1.580 0.267 0.00 0.00 +0.000 C ATOM 15 C UNK A 0 -6.345 2.615 0.096 0.00 0.00 +0.000 C ATOM 16 C UNK A 0 -4.999 2.090 0.593 0.00 0.00 +0.003 C ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C UNK A 0 -2.102 -3.103 -1.732 0.00 0.00 +0.039 C BRANCH 17 18 ATOM 18 C UNK A 0 -2.424 -4.450 -1.076 0.00 0.00 +0.122 C BRANCH 18 19 ATOM 19 C UNK A 0 -3.863 -4.638 -0.670 0.00 0.00 +0.305 C ATOM 20 O UNK A 0 -4.269 -5.447 0.146 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O UNK A 0 -4.737 -3.876 -1.351 0.00 0.00 -0.481 OA ATOM 22 H UNK A 0 -5.608 -4.150 -0.993 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 23 N UNK A 0 2.351 1.319 1.494 0.00 0.00 -0.305 N ATOM 24 H UNK A 0 2.686 0.687 2.224 0.00 0.00 +0.149 HD ATOM 25 C UNK A 0 1.355 0.861 0.666 0.00 0.00 +0.236 C ATOM 26 O UNK A 0 0.935 1.514 -0.289 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C UNK A 0 2.952 2.642 1.373 0.00 0.00 +0.121 C ATOM 28 C UNK A 0 2.213 3.636 2.262 0.00 0.00 +0.035 C BRANCH 27 29 ATOM 29 C UNK A 0 4.475 2.462 1.607 0.00 0.00 +0.070 C ATOM 30 S UNK A 0 5.248 2.955 3.012 0.00 0.00 -0.038 S BRANCH 29 31 ATOM 31 N VAL A 1 5.095 1.775 0.568 0.00 0.00 -0.327 N ATOM 32 H VAL A 1 4.533 1.676 -0.274 0.00 0.00 +0.147 HD BRANCH 31 33 ATOM 33 CA VAL A 1 6.547 1.607 0.360 0.00 0.00 +0.182 C BRANCH 33 35 ATOM 34 CG1 VAL A 1 6.244 -0.112 -1.538 0.00 0.00 +0.009 C ATOM 35 CB VAL A 1 6.906 0.210 -0.194 0.00 0.00 +0.014 C ATOM 36 CG2 VAL A 1 6.575 -0.882 0.828 0.00 0.00 +0.009 C ENDBRANCH 33 35 BRANCH 33 37 ATOM 37 C VAL A 1 7.038 2.713 -0.580 0.00 0.00 +0.325 C ATOM 38 O VAL A 1 6.356 3.360 -1.361 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 OXT VAL A 1 8.370 2.914 -0.509 0.00 0.00 -0.479 OA ATOM 40 HXT VAL A 1 8.538 3.642 -1.144 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 33 37 ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 23 27 ENDBRANCH 1 25 BRANCH 1 41 ATOM 41 C UNK A 0 1.832 -1.606 1.240 0.00 0.00 +0.141 C ATOM 42 C UNK A 0 2.679 -1.841 -0.006 0.00 0.00 +0.040 C BRANCH 41 43 ATOM 43 O UNK A 0 2.701 -1.272 2.335 0.00 0.00 -0.390 OA ATOM 44 H UNK A 0 3.220 -2.072 2.535 0.00 0.00 +0.210 HD ENDBRANCH 41 43 ENDBRANCH 1 41 TORSDOF 20