REMARK Name = BDB054246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 -0.236 0.963 0.215 0.00 0.00 -0.308 N ATOM 2 H UNK A 0 0.042 -0.013 0.115 0.00 0.00 +0.149 HD ATOM 3 C UNK A 0 -1.530 1.153 -0.246 0.00 0.00 +0.234 C ATOM 4 O UNK A 0 -1.897 2.153 -0.863 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 0 -2.536 0.043 0.159 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N UNK A 0 -3.837 0.360 -0.434 0.00 0.00 -0.302 N ATOM 7 H UNK A 0 -3.896 1.234 -0.954 0.00 0.00 +0.150 HD ATOM 8 C UNK A 0 -4.985 -0.259 -0.009 0.00 0.00 +0.234 C ATOM 9 O UNK A 0 -4.987 -1.147 0.849 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C UNK A 0 -6.288 0.200 -0.685 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N UNK A 0 -7.086 -1.029 -0.780 0.00 0.00 -0.302 N ATOM 12 H UNK A 0 -7.068 -1.594 0.067 0.00 0.00 +0.150 HD ATOM 13 C UNK A 0 -7.176 -1.745 -1.957 0.00 0.00 +0.234 C ATOM 14 O UNK A 0 -6.787 -1.304 -3.036 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C UNK A 0 -7.617 -3.207 -1.752 0.00 0.00 +0.162 C ATOM 16 N UNK A 0 -8.691 -3.512 -0.791 0.00 0.00 -0.288 N ATOM 17 C UNK A 0 -9.882 -2.760 -0.939 0.00 0.00 +0.237 C ATOM 18 O UNK A 0 -10.638 -2.910 -1.902 0.00 0.00 -0.274 OA ATOM 19 C UNK A 0 -8.948 -4.934 -1.003 0.00 0.00 +0.109 C ATOM 20 C UNK A 0 -8.674 -5.219 -2.485 0.00 0.00 +0.021 C ATOM 21 C UNK A 0 -7.977 -3.967 -3.020 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 C UNK A 0 -10.104 -1.683 0.152 0.00 0.00 +0.165 C BRANCH 22 23 ATOM 23 N UNK A 0 -11.504 -1.239 0.165 0.00 0.00 -0.302 N ATOM 24 H UNK A 0 -11.626 -0.244 0.296 0.00 0.00 +0.150 HD ATOM 25 C UNK A 0 -12.522 -2.066 0.598 0.00 0.00 +0.231 C ATOM 26 O UNK A 0 -12.344 -3.258 0.849 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C UNK A 0 -13.912 -1.401 0.634 0.00 0.00 +0.140 C ATOM 28 N UNK A 0 -14.789 -2.065 1.617 0.00 0.00 -0.306 NA ATOM 29 H UNK A 0 -15.032 -3.000 1.293 0.00 0.00 +0.123 HD ATOM 30 C UNK A 0 -15.951 -1.197 1.748 0.00 0.00 +0.081 C ATOM 31 C UNK A 0 -15.373 0.211 1.678 0.00 0.00 +0.017 C ATOM 32 C UNK A 0 -13.960 0.036 1.128 0.00 0.00 +0.029 C ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 33 ATOM 33 C UNK A 0 -9.579 -2.083 1.538 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 C UNK A 0 -9.608 -0.964 2.532 0.00 0.00 +0.061 A ATOM 35 N UNK A 0 -9.651 0.358 2.136 0.00 0.00 -0.241 NA ATOM 36 C UNK A 0 -9.630 1.062 3.248 0.00 0.00 +0.196 A ATOM 37 N UNK A 0 -9.570 0.256 4.348 0.00 0.00 -0.351 N ATOM 38 H UNK A 0 -9.534 0.565 5.312 0.00 0.00 +0.166 HD ATOM 39 C UNK A 0 -9.561 -1.041 3.909 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 -6.996 1.244 0.185 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C UNK A 0 -6.312 2.588 0.166 0.00 0.00 -0.045 A ATOM 42 C UNK A 0 -5.570 3.030 1.269 0.00 0.00 +0.004 A ATOM 43 C UNK A 0 -4.934 4.270 1.237 0.00 0.00 +0.000 A ATOM 44 C UNK A 0 -5.026 5.075 0.103 0.00 0.00 +0.000 A ATOM 45 C UNK A 0 -5.763 4.645 -0.998 0.00 0.00 +0.000 A ATOM 46 C UNK A 0 -6.403 3.407 -0.969 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 -2.068 -1.383 -0.176 0.00 0.00 +0.088 C BRANCH 47 48 ATOM 48 C UNK A 0 -1.457 -1.503 -1.525 0.00 0.00 +0.061 A ATOM 49 N UNK A 0 -0.095 -1.372 -1.665 0.00 0.00 -0.241 NA ATOM 50 C UNK A 0 0.134 -1.474 -2.955 0.00 0.00 +0.196 A ATOM 51 N UNK A 0 -1.022 -1.675 -3.653 0.00 0.00 -0.351 N ATOM 52 H UNK A 0 -1.102 -1.768 -4.655 0.00 0.00 +0.166 HD ATOM 53 C UNK A 0 -2.048 -1.704 -2.751 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 0.873 1.890 -0.093 0.00 0.00 +0.102 C BRANCH 54 55 ATOM 55 C UNK A 0 0.580 3.366 0.284 0.00 0.00 +0.028 C BRANCH 55 56 ATOM 56 C UNK A 0 0.160 3.643 1.744 0.00 0.00 -0.015 C ATOM 57 C UNK A 0 1.339 4.134 2.590 0.00 0.00 +0.007 C ATOM 58 C UNK A 0 -0.943 4.705 1.777 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 54 55 BRANCH 54 59 ATOM 59 C UNK A 0 2.176 1.371 0.587 0.00 0.00 +0.143 C BRANCH 59 60 ATOM 60 O UNK A 0 1.913 0.962 1.941 0.00 0.00 -0.389 OA ATOM 61 H UNK A 0 0.953 0.823 2.011 0.00 0.00 +0.210 HD ENDBRANCH 59 60 BRANCH 59 62 ATOM 62 C UNK A 0 2.792 0.176 -0.149 0.00 0.00 +0.129 C BRANCH 62 65 ATOM 63 N HIS A 1 5.088 0.880 -0.357 0.00 0.00 -0.304 N ATOM 64 H HIS A 1 5.175 0.467 0.570 0.00 0.00 +0.149 HD ATOM 65 C UNK A 0 3.924 0.625 -1.038 0.00 0.00 +0.216 C ATOM 66 O UNK A 0 3.781 0.787 -2.244 0.00 0.00 -0.276 OA BRANCH 63 67 ATOM 67 CA HIS A 1 6.353 1.139 -1.042 0.00 0.00 +0.162 C BRANCH 67 68 ATOM 68 C HIS A 1 7.324 0.020 -0.596 0.00 0.00 +0.234 C ATOM 69 N HIS A 1 8.598 0.082 -1.111 0.00 0.00 -0.302 N ATOM 70 H HIS A 1 8.910 0.948 -1.538 0.00 0.00 +0.150 HD ATOM 71 O HIS A 1 6.974 -0.884 0.169 0.00 0.00 -0.274 OA BRANCH 69 72 ATOM 72 CA HIS A 1 9.678 -0.720 -0.516 0.00 0.00 +0.165 C BRANCH 72 73 ATOM 73 C HIS A 1 10.886 0.226 -0.376 0.00 0.00 +0.234 C ATOM 74 N LYS A 2 12.020 -0.321 0.174 0.00 0.00 -0.301 N ATOM 75 H LYS A 2 11.928 -1.256 0.581 0.00 0.00 +0.150 HD ATOM 76 O HIS A 1 10.808 1.410 -0.713 0.00 0.00 -0.274 OA BRANCH 74 77 ATOM 77 CA LYS A 2 13.074 0.530 0.716 0.00 0.00 +0.182 C BRANCH 77 78 ATOM 78 C LYS A 2 12.692 0.872 2.163 0.00 0.00 +0.325 C ATOM 79 O LYS A 2 11.888 0.281 2.873 0.00 0.00 -0.249 OA BRANCH 78 80 ATOM 80 OXT LYS A 2 13.352 1.942 2.648 0.00 0.00 -0.479 OA ATOM 81 HXT LYS A 2 12.989 2.050 3.555 0.00 0.00 +0.295 HD ENDBRANCH 78 80 ENDBRANCH 77 78 BRANCH 77 82 ATOM 82 CB LYS A 2 14.452 -0.146 0.701 0.00 0.00 +0.034 C BRANCH 82 83 ATOM 83 CG LYS A 2 15.138 -0.136 -0.669 0.00 0.00 +0.004 C BRANCH 83 84 ATOM 84 CD LYS A 2 14.567 -1.067 -1.746 0.00 0.00 +0.015 C BRANCH 84 85 ATOM 85 CE LYS A 2 14.996 -2.532 -1.631 0.00 0.00 +0.077 C BRANCH 85 86 ATOM 86 NZ LYS A 2 14.495 -3.180 -0.432 0.00 0.00 -0.330 NA ATOM 87 HZ1 LYS A 2 14.711 -4.176 -0.472 0.00 0.00 +0.118 HD ATOM 88 HZ2 LYS A 2 13.472 -3.114 -0.406 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 9.982 -1.962 -1.359 0.00 0.00 +0.088 C BRANCH 89 90 ATOM 90 CG HIS A 1 10.377 -3.129 -0.515 0.00 0.00 +0.061 A ATOM 91 ND1 HIS A 1 11.441 -3.042 0.356 0.00 0.00 -0.241 NA ATOM 92 CE1 HIS A 1 11.462 -4.191 1.003 0.00 0.00 +0.196 A ATOM 93 NE2 HIS A 1 10.487 -5.031 0.553 0.00 0.00 -0.351 N ATOM 94 HE2 HIS A 1 10.300 -5.963 0.902 0.00 0.00 +0.166 HD ATOM 95 CD2 HIS A 1 9.780 -4.367 -0.412 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 6.869 2.570 -0.745 0.00 0.00 +0.015 C ATOM 97 CG2 HIS A 1 5.889 3.613 -1.302 0.00 0.00 +0.010 C BRANCH 96 99 ATOM 98 CD1 HIS A 1 7.803 4.138 1.050 0.00 0.00 +0.004 C ATOM 99 CG1 HIS A 1 7.148 2.796 0.755 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