REMARK Name = BDB058794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 1.325 1.748 0.444 0.00 0.00 +0.060 A ATOM 2 C UNK A 0 1.439 0.691 1.376 0.00 0.00 +0.007 A ATOM 3 C UNK A 0 0.313 -0.145 1.612 0.00 0.00 +0.005 A ATOM 4 C UNK A 0 0.474 -1.225 2.514 0.00 0.00 +0.010 A ATOM 5 C UNK A 0 1.676 -1.469 3.180 0.00 0.00 +0.001 A ATOM 6 C UNK A 0 2.762 -0.637 2.962 0.00 0.00 +0.001 A ATOM 7 C UNK A 0 -0.926 0.113 0.943 0.00 0.00 +0.036 A ATOM 8 C UNK A 0 -0.988 1.174 0.031 0.00 0.00 +0.025 A ATOM 9 C UNK A 0 2.644 0.427 2.071 0.00 0.00 +0.010 A ATOM 10 C UNK A 0 0.117 1.987 -0.208 0.00 0.00 +0.027 A ENDROOT BRANCH 7 11 ATOM 11 N TYR A 1 -2.030 -0.726 1.205 0.00 0.00 -0.331 N ATOM 12 H TYR A 1 -2.171 -0.744 2.221 0.00 0.00 +0.147 HD BRANCH 11 13 ATOM 13 CA TYR A 1 -3.336 -0.547 0.530 0.00 0.00 +0.184 C BRANCH 13 14 ATOM 14 C TYR A 1 -4.152 0.554 1.229 0.00 0.00 +0.326 C ATOM 15 O TYR A 1 -4.042 0.833 2.417 0.00 0.00 -0.249 OA BRANCH 14 16 ATOM 16 OXT TYR A 1 -5.038 1.190 0.426 0.00 0.00 -0.479 OA ATOM 17 HXT TYR A 1 -5.102 0.832 -0.482 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 13 14 BRANCH 13 18 ATOM 18 CB TYR A 1 -4.110 -1.876 0.618 0.00 0.00 +0.068 C BRANCH 18 19 ATOM 19 CG TYR A 1 -5.240 -1.950 -0.383 0.00 0.00 -0.045 A ATOM 20 CD2 TYR A 1 -6.559 -1.680 0.008 0.00 0.00 +0.007 A ATOM 21 CE2 TYR A 1 -7.590 -1.708 -0.931 0.00 0.00 +0.045 A ATOM 22 CZ TYR A 1 -7.309 -2.012 -2.257 0.00 0.00 +0.117 A ATOM 23 CE1 TYR A 1 -6.009 -2.289 -2.664 0.00 0.00 +0.045 A ATOM 24 CD1 TYR A 1 -4.975 -2.257 -1.727 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 OH TYR A 1 -8.349 -2.028 -3.138 0.00 0.00 -0.507 OA ATOM 26 HH TYR A 1 -8.019 -2.307 -4.008 0.00 0.00 +0.292 HD ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 11 13 ENDBRANCH 7 11 BRANCH 1 27 ATOM 27 N UNK A 0 2.450 2.618 0.204 0.00 0.00 -0.192 N BRANCH 27 28 ATOM 28 S UNK A 0 3.183 2.562 -1.331 0.00 0.00 +0.075 S ATOM 29 O UNK A 0 4.302 3.485 -1.310 0.00 0.00 -0.150 OA ATOM 30 O UNK A 0 2.185 2.634 -2.376 0.00 0.00 -0.150 OA BRANCH 28 34 ATOM 31 C UNK A 0 4.959 -1.654 -1.419 0.00 0.00 +0.120 A ATOM 32 C UNK A 0 5.704 -0.590 -0.904 0.00 0.00 +0.047 A ATOM 33 C UNK A 0 5.162 0.699 -0.877 0.00 0.00 +0.032 A ATOM 34 C UNK A 0 3.868 0.917 -1.357 0.00 0.00 +0.109 A ATOM 35 C UNK A 0 3.123 -0.135 -1.893 0.00 0.00 +0.032 A ATOM 36 C UNK A 0 3.672 -1.419 -1.913 0.00 0.00 +0.047 A BRANCH 31 38 ATOM 37 C UNK A 0 6.671 -3.253 -1.009 0.00 0.00 +0.277 C ATOM 38 O UNK A 0 5.370 -2.956 -1.501 0.00 0.00 -0.495 OA ENDBRANCH 31 38 ENDBRANCH 28 34 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C UNK A 0 2.443 3.934 0.883 0.00 0.00 +0.251 C BRANCH 39 40 ATOM 40 C UNK A 0 1.948 5.108 0.073 0.00 0.00 +0.324 C ATOM 41 O UNK A 0 1.153 5.095 -0.851 0.00 0.00 -0.249 OA BRANCH 40 42 ATOM 42 O UNK A 0 2.440 6.285 0.517 0.00 0.00 -0.479 OA ATOM 43 H UNK A 0 2.056 6.946 -0.098 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 1 27 TORSDOF 14