REMARK Name = BDB044350 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 0.292 0.293 -0.879 0.00 0.00 -0.308 N ATOM 2 H UNK A 0 0.436 0.685 -1.800 0.00 0.00 +0.149 HD ATOM 3 C UNK A 0 -0.891 -0.353 -0.604 0.00 0.00 +0.234 C ATOM 4 O UNK A 0 -1.200 -0.683 0.543 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 0 -1.727 -0.852 -1.812 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N UNK A 0 -3.110 -1.129 -1.403 0.00 0.00 -0.302 N ATOM 7 H UNK A 0 -3.234 -2.004 -0.907 0.00 0.00 +0.150 HD ATOM 8 C UNK A 0 -3.984 -0.133 -1.014 0.00 0.00 +0.234 C ATOM 9 O UNK A 0 -3.714 1.067 -1.038 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C UNK A 0 -5.338 -0.645 -0.479 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N UNK A 0 -6.128 0.498 -0.028 0.00 0.00 -0.302 N ATOM 12 H UNK A 0 -5.930 1.383 -0.482 0.00 0.00 +0.150 HD ATOM 13 C UNK A 0 -7.166 0.377 0.865 0.00 0.00 +0.234 C ATOM 14 O UNK A 0 -7.464 -0.694 1.386 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C UNK A 0 -7.904 1.698 1.151 0.00 0.00 +0.162 C ATOM 16 N UNK A 0 -9.106 1.546 1.981 0.00 0.00 -0.288 N ATOM 17 C UNK A 0 -10.308 0.969 1.645 0.00 0.00 +0.237 C ATOM 18 O UNK A 0 -11.262 0.977 2.441 0.00 0.00 -0.274 OA ATOM 19 C UNK A 0 -8.989 2.316 3.203 0.00 0.00 +0.109 C ATOM 20 C UNK A 0 -7.943 3.367 2.880 0.00 0.00 +0.021 C ATOM 21 C UNK A 0 -6.985 2.619 1.968 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 C UNK A 0 -10.483 0.272 0.270 0.00 0.00 +0.165 C BRANCH 22 23 ATOM 23 N UNK A 0 -11.740 -0.493 0.354 0.00 0.00 -0.302 N ATOM 24 H UNK A 0 -12.327 -0.262 1.153 0.00 0.00 +0.150 HD ATOM 25 C UNK A 0 -11.919 -1.683 -0.304 0.00 0.00 +0.231 C ATOM 26 O UNK A 0 -11.111 -2.110 -1.130 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C UNK A 0 -13.237 -2.421 0.021 0.00 0.00 +0.140 C ATOM 28 N UNK A 0 -13.248 -3.758 -0.629 0.00 0.00 -0.306 NA ATOM 29 H UNK A 0 -12.568 -3.743 -1.395 0.00 0.00 +0.123 HD ATOM 30 C UNK A 0 -12.822 -4.705 0.398 0.00 0.00 +0.081 C ATOM 31 C UNK A 0 -13.542 -4.197 1.630 0.00 0.00 +0.017 C ATOM 32 C UNK A 0 -13.430 -2.688 1.513 0.00 0.00 +0.029 C ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 33 ATOM 33 C UNK A 0 -10.500 1.206 -0.941 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 C UNK A 0 -11.174 2.510 -0.702 0.00 0.00 +0.061 A ATOM 35 N UNK A 0 -10.435 3.627 -0.379 0.00 0.00 -0.241 NA ATOM 36 C UNK A 0 -11.311 4.593 -0.229 0.00 0.00 +0.196 A ATOM 37 N UNK A 0 -12.586 4.148 -0.438 0.00 0.00 -0.351 N ATOM 38 H UNK A 0 -13.425 4.707 -0.378 0.00 0.00 +0.166 HD ATOM 39 C UNK A 0 -12.516 2.820 -0.747 0.00 0.00 +0.107 A ENDBRANCH 33 34 ENDBRANCH 22 33 ENDBRANCH 17 22 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 40 ATOM 40 C UNK A 0 -6.092 -1.547 -1.478 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C UNK A 0 -6.803 -0.848 -2.617 0.00 0.00 -0.045 A ATOM 42 C UNK A 0 -8.182 -1.036 -2.796 0.00 0.00 +0.004 A ATOM 43 C UNK A 0 -8.856 -0.421 -3.854 0.00 0.00 +0.000 A ATOM 44 C UNK A 0 -8.161 0.384 -4.752 0.00 0.00 +0.000 A ATOM 45 C UNK A 0 -6.788 0.560 -4.600 0.00 0.00 +0.000 A ATOM 46 C UNK A 0 -6.115 -0.056 -3.543 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 10 40 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 47 ATOM 47 C UNK A 0 -1.524 -0.246 -3.209 0.00 0.00 +0.088 C BRANCH 47 48 ATOM 48 C UNK A 0 -2.026 1.127 -3.485 0.00 0.00 +0.061 A ATOM 49 N UNK A 0 -3.000 1.324 -4.444 0.00 0.00 -0.241 NA ATOM 50 C UNK A 0 -3.219 2.618 -4.474 0.00 0.00 +0.196 A ATOM 51 N UNK A 0 -2.398 3.278 -3.608 0.00 0.00 -0.351 N ATOM 52 H UNK A 0 -2.391 4.276 -3.448 0.00 0.00 +0.166 HD ATOM 53 C UNK A 0 -1.608 2.347 -2.994 0.00 0.00 +0.107 A ENDBRANCH 47 48 ENDBRANCH 5 47 ENDBRANCH 3 5 BRANCH 1 54 ATOM 54 C UNK A 0 1.292 0.669 0.143 0.00 0.00 +0.102 C BRANCH 54 55 ATOM 55 C UNK A 0 0.738 1.603 1.240 0.00 0.00 +0.028 C BRANCH 55 56 ATOM 56 C UNK A 0 -0.011 2.854 0.745 0.00 0.00 -0.015 C ATOM 57 C UNK A 0 0.880 3.767 -0.095 0.00 0.00 +0.007 C ATOM 58 C UNK A 0 -0.561 3.634 1.945 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 54 55 BRANCH 54 59 ATOM 59 C UNK A 0 1.952 -0.610 0.742 0.00 0.00 +0.143 C BRANCH 59 60 ATOM 60 O UNK A 0 2.476 -1.431 -0.319 0.00 0.00 -0.389 OA ATOM 61 H UNK A 0 1.763 -1.491 -0.979 0.00 0.00 +0.210 HD ENDBRANCH 59 60 BRANCH 59 62 ATOM 62 C UNK A 0 3.054 -0.409 1.785 0.00 0.00 +0.129 C BRANCH 62 65 ATOM 63 N HIS A 1 5.430 0.009 1.923 0.00 0.00 -0.304 N ATOM 64 H HIS A 1 5.439 -0.798 2.539 0.00 0.00 +0.149 HD ATOM 65 C UNK A 0 4.261 0.362 1.286 0.00 0.00 +0.216 C ATOM 66 O UNK A 0 4.209 1.251 0.445 0.00 0.00 -0.276 OA BRANCH 63 67 ATOM 67 CA HIS A 1 6.740 0.474 1.469 0.00 0.00 +0.162 C BRANCH 67 68 ATOM 68 C HIS A 1 7.662 -0.759 1.540 0.00 0.00 +0.234 C ATOM 69 N HIS A 1 8.647 -0.816 0.583 0.00 0.00 -0.302 N ATOM 70 H HIS A 1 8.687 -0.123 -0.159 0.00 0.00 +0.150 HD ATOM 71 O HIS A 1 7.521 -1.635 2.392 0.00 0.00 -0.274 OA BRANCH 69 72 ATOM 72 CA HIS A 1 9.583 -1.940 0.500 0.00 0.00 +0.165 C BRANCH 72 73 ATOM 73 C HIS A 1 10.795 -1.447 -0.308 0.00 0.00 +0.234 C ATOM 74 N LYS A 2 11.983 -2.078 -0.033 0.00 0.00 -0.301 N ATOM 75 H LYS A 2 11.888 -3.008 0.388 0.00 0.00 +0.150 HD ATOM 76 O HIS A 1 10.715 -0.589 -1.188 0.00 0.00 -0.274 OA BRANCH 74 77 ATOM 77 CA LYS A 2 13.206 -1.827 -0.790 0.00 0.00 +0.182 C BRANCH 77 78 ATOM 78 C LYS A 2 13.136 -2.557 -2.150 0.00 0.00 +0.325 C ATOM 79 O LYS A 2 13.935 -3.397 -2.538 0.00 0.00 -0.249 OA BRANCH 78 80 ATOM 80 OXT LYS A 2 12.117 -2.121 -2.938 0.00 0.00 -0.479 OA ATOM 81 HXT LYS A 2 11.616 -1.377 -2.522 0.00 0.00 +0.295 HD ENDBRANCH 78 80 ENDBRANCH 77 78 BRANCH 77 82 ATOM 82 CB LYS A 2 14.433 -2.280 0.009 0.00 0.00 +0.034 C BRANCH 82 83 ATOM 83 CG LYS A 2 14.635 -1.587 1.365 0.00 0.00 +0.004 C BRANCH 83 84 ATOM 84 CD LYS A 2 14.913 -0.080 1.289 0.00 0.00 +0.015 C BRANCH 84 85 ATOM 85 CE LYS A 2 13.665 0.769 1.543 0.00 0.00 +0.077 C BRANCH 85 86 ATOM 86 NZ LYS A 2 14.007 2.188 1.526 0.00 0.00 -0.330 NA ATOM 87 HZ1 LYS A 2 14.370 2.443 0.608 0.00 0.00 +0.118 HD ATOM 88 HZ2 LYS A 2 13.159 2.739 1.656 0.00 0.00 +0.118 HD ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 77 82 ENDBRANCH 74 77 ENDBRANCH 72 73 BRANCH 72 89 ATOM 89 CB HIS A 1 8.928 -3.157 -0.169 0.00 0.00 +0.088 C BRANCH 89 90 ATOM 90 CG HIS A 1 9.826 -4.336 -0.341 0.00 0.00 +0.061 A ATOM 91 ND1 HIS A 1 10.926 -4.539 0.468 0.00 0.00 -0.241 NA ATOM 92 CE1 HIS A 1 11.483 -5.647 0.032 0.00 0.00 +0.196 A ATOM 93 NE2 HIS A 1 10.811 -6.154 -1.045 0.00 0.00 -0.351 N ATOM 94 HE2 HIS A 1 11.056 -6.991 -1.555 0.00 0.00 +0.166 HD ATOM 95 CD2 HIS A 1 9.747 -5.331 -1.290 0.00 0.00 +0.107 A ENDBRANCH 89 90 ENDBRANCH 72 89 ENDBRANCH 69 72 ENDBRANCH 67 68 BRANCH 67 96 ATOM 96 CB HIS A 1 7.224 1.699 2.285 0.00 0.00 +0.015 C ATOM 97 CG2 HIS A 1 7.321 1.421 3.792 0.00 0.00 +0.010 C BRANCH 96 99 ATOM 98 CD1 HIS A 1 9.832 1.861 2.272 0.00 0.00 +0.004 C ATOM 99 CG1 HIS A 1 8.503 2.348 1.709 0.00 0.00 +0.002 C ENDBRANCH 96 99 ENDBRANCH 67 96 ENDBRANCH 63 67 ENDBRANCH 62 65 ENDBRANCH 59 62 ENDBRANCH 54 59 ENDBRANCH 1 54 TORSDOF 37