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A complete PDBQT file must have partial charges, and AutoDock 4 atom-types. Both ligand and receptor PDBQT files used for the standard AutoDock 4 force field have additional requirements: Gasteiger PEOE partial charges, and a united-atom representation (i.e. only polar hydrogens).

A united atom representation can be obtained by first computing the partial charges for an all-hydrogen model of the molecule. Then, for each non-polar heavy atom that has any hydrogens bonded to it, the partial charge of the hydrogen should be added to that of the bonded heavy atom, then this hydrogen atom can be deleted.

Ligands can be treated as flexible in AutoDock, and we use the idea of a "torsion tree" to represent the rigid and rotatable pieces. There is always one "root", and zero or more "branches". Branches can be nested. Every branch defines one rotatable bond. The torsion tree is represented in the PDBQT with the following records, and the placement of these records is important, and usually means reordering the ATOM/HETATM records:

  - A ROOT record precedes the rigid part of the molecule, from which zero or more rotatable bonds may emanate.
  - The rigid root contains one or more PDBQT-style ATOM or HETATM records. These records resemble their traditional PDB counterparts, but diverge in columns 71-79 inclusive (where the first character in the line corresponds to column 1). The partial charge is stored in columns 71-76 inclusive (in %6.3f format, i.e. right-justified, 6 characters wide, with 3 decimal places). The AutoDock atom-type is stored in columns 78-79 inclusive (in %-2.2s format, i.e. left-justified and 2 characters wide.
  - An ENDROOT record follows the last atom in the rigid "root". The ROOT/ENDROOT block of atoms should be given first in the PDBQT file. The simplest way to treat a ligand is rigidly, and this would mean putting a ROOT record before the first ATOM/HETATM and an ENDROOT record after the last ATOM/HETATM.
  - Sets of atoms that are moved by rotatable bonds are enclosed by BRANCH and ENDBRANCH records. These BRANCH/ENDBRANCH blocks follow the ROOT/ENDROOT block. Both BRANCH records and ENDBRANCH records should give two integers separated by spaces, which are the serial numbers of the first and second atoms involved in the rotatable bond. The BRANCH record should be followed by the ATOM/HETATM record of the second atom in the rotatable bond. It is possible to nest BRANCH/ENDBRANCH blocks; see the example below.
  - The last atom in a branch should be followed by an ENDBRANCH record, whose serial numbers of the two atoms in the rotatable bond should match those in the corresponding BRANCH record.
  - The last line of the PDBQT file contains a TORSDOF record, which is followed by an integer. This is the number of torsional degrees of freedom in the ligand, and is independent of the number of rotatable bonds, if any, defined by the preceding records.

NOTE: the serial number is the integer in columns 7-11 inclusive of the ATOM or HETATM record; the first character in the line corresponds to column 1.

This file was manually generated using AutoDock tools (adt), following the tutorial video from AutoDock Vina: http://vina.scripps.edu/tutorial.html

<file>
REMARK   4 XXXX COMPLIES WITH FORMAT V. 2.0
ATOM      1  N   SER A   1     -32.073   9.085  33.695  1.00 38.90    -0.064 N 
ATOM      2  HN1 SER A   1     -32.942   9.134  33.163  1.00  0.00     0.275 HD
ATOM      3  HN2 SER A   1     -31.268   8.932  33.087  1.00  0.00     0.275 HD
ATOM      4  HN3 SER A   1     -31.812   9.996  34.073  1.00  0.00     0.275 HD
ATOM      5  CA  SER A   1     -32.156   8.073  34.741  1.00 37.44     0.297 C 
ATOM      6  C   SER A   1     -30.857   8.000  35.536  1.00 34.96     0.250 C 
ATOM      7  O   SER A   1     -30.047   8.926  35.507  1.00 33.29    -0.271 OA
ATOM      8  CB  SER A   1     -32.483   6.704  34.140  1.00 44.07     0.206 C 
ATOM      9  OG  SER A   1     -31.312   6.067  33.660  1.00 47.56    -0.398 OA
ATOM     10  HG  SER A   1     -31.515   5.217  33.287  1.00  0.00     0.209 HD
ATOM     11  N   GLY A   2     -30.665   6.892  36.240  1.00 36.02    -0.350 N 
ATOM     12  HN  GLY A   2     -31.354   6.143  36.178  1.00  0.00     0.163 HD
ATOM     13  CA  GLY A   2     -29.510   6.712  37.092  1.00 34.67     0.225 C 
ATOM     14  C   GLY A   2     -29.828   6.998  38.551  1.00 38.34     0.236 C 
ATOM     15  O   GLY A   2     -30.810   7.663  38.892  1.00 45.40    -0.272 OA
ATOM     16  N   PHE A   3     -28.974   6.479  39.430  1.00 38.38    -0.346 N 
ATOM     17  HN  PHE A   3     -28.175   5.942  39.092  1.00  0.00     0.163 HD
ATOM     18  CA  PHE A   3     -29.155   6.661  40.866  1.00 36.10     0.180 C 
ATOM     19  C   PHE A   3     -27.790   6.744  41.527  1.00 44.18     0.241 C 
ATOM     20  O   PHE A   3     -26.981   5.820  41.399  1.00 40.82    -0.271 OA
ATOM     21  CB  PHE A   3     -29.978   5.522  41.468  1.00 38.52     0.073 C 
ATOM     22  CG  PHE A   3     -30.635   5.875  42.770  1.00 40.78    -0.056 A 
ATOM     23  CD1 PHE A   3     -31.642   6.824  42.816  1.00 43.38     0.007 A 
ATOM     24  CD2 PHE A   3     -30.247   5.261  43.949  1.00 40.00     0.007 A 
ATOM     25  CE1 PHE A   3     -32.251   7.155  44.012  1.00 42.94     0.001 A 
ATOM     26  CE2 PHE A   3     -30.851   5.586  45.148  1.00 40.35     0.001 A 
ATOM     27  CZ  PHE A   3     -31.854   6.534  45.179  1.00 43.94     0.000 A 
ATOM     28  N   ARG A   4     -27.541   7.844  42.233  1.00 39.42    -0.346 N 
ATOM     29  HN  ARG A   4     -28.265   8.559  42.298  1.00  0.00     0.163 HD
ATOM     30  CA  ARG A   4     -26.277   8.066  42.915  1.00 38.88     0.176 C 
ATOM     31  C   ARG A   4     -26.545   8.642  44.296  1.00 40.55     0.241 C 
ATOM     32  O   ARG A   4     -27.552   9.320  44.517  1.00 36.11    -0.271 OA
ATOM     33  CB  ARG A   4     -25.367   9.020  42.127  1.00 36.87     0.036 C 
ATOM     34  CG  ARG A   4     -24.669   8.388  40.936  1.00 42.81     0.023 C 
ATOM     35  CD  ARG A   4     -23.342   7.771  41.340  1.00 42.72     0.138 C 
ATOM     36  NE  ARG A   4     -22.460   7.579  40.193  1.00 47.79    -0.227 N 
ATOM     37  HE  ARG A   4     -22.805   7.854  39.274  1.00  0.00     0.177 HD
ATOM     38  CZ  ARG A   4     -21.235   7.068  40.270  1.00 53.27     0.665 C 
ATOM     39  NH1 ARG A   4     -20.744   6.693  41.443  1.00 47.42    -0.235 N 
ATOM     40 1HH1 ARG A   4     -21.308   6.799  42.286  1.00  0.00     0.174 HD
ATOM     41 2HH1 ARG A   4     -19.804   6.301  41.502  1.00  0.00     0.174 HD
ATOM     42  NH2 ARG A   4     -20.502   6.930  39.173  1.00 49.36    -0.235 N 
ATOM     43 1HH2 ARG A   4     -20.880   7.219  38.271  1.00  0.00     0.174 HD
ATOM     44 2HH2 ARG A   4     -19.562   6.538  39.232  1.00  0.00     0.174 HD
ATOM     45  N   LYS A   5     -25.636   8.362  45.227  1.00 34.78    -0.346 N 
ATOM     46  HN  LYS A   5     -24.907   7.677  45.028  1.00  0.00     0.163 HD
ATOM     47  CA  LYS A   5     -25.667   9.020  46.528  1.00 36.92     0.176 C 
ATOM     48  C   LYS A   5     -25.399  10.504  46.317  1.00 32.31     0.241 C 
ATOM     49  O   LYS A   5     -24.261  10.908  46.053  1.00 37.11    -0.271 OA
ATOM     50  CB  LYS A   5     -24.643   8.396  47.471  1.00 39.24     0.035 C 
ATOM     51  CG  LYS A   5     -25.062   8.413  48.934  1.00 39.96     0.004 C 
ATOM     52  CD  LYS A   5     -24.326   7.353  49.740  1.00 43.24     0.027 C 
ATOM     53  CE  LYS A   5     -24.965   5.984  49.571  1.00 48.83     0.229 C 
ATOM     54  NZ  LYS A   5     -24.162   4.914  50.226  1.00 58.11    -0.079 N 
ATOM     55  HZ1 LYS A   5     -24.591   3.995  50.113  1.00  0.00     0.274 HD
ATOM     56  HZ2 LYS A   5     -23.993   5.126  51.209  1.00  0.00     0.274 HD
ATOM     57  HZ3 LYS A   5     -23.198   4.917  49.894  1.00  0.00     0.274 HD
ATOM     58  N   MET A   6     -26.446  11.316  46.414  1.00 25.57    -0.346 N 
ATOM     59  HN  MET A   6     -27.321  10.941  46.779  1.00  0.00     0.163 HD
ATOM     60  CA  MET A   6     -26.400  12.716  46.023  1.00 36.94     0.177 C 
ATOM     61  C   MET A   6     -26.467  13.607  47.255  1.00 30.91     0.241 C 
ATOM     62  O   MET A   6     -27.368  13.459  48.088  1.00 28.98    -0.271 OA
ATOM     63  CB  MET A   6     -27.548  13.047  45.068  1.00 32.35     0.045 C 
ATOM     64  CG  MET A   6     -27.370  14.341  44.297  1.00 41.91     0.076 C 
ATOM     65  SD  MET A   6     -28.586  14.521  42.977  1.00 50.06    -0.173 SA
ATOM     66  CE  MET A   6     -28.245  13.061  41.999  1.00 42.04     0.089 C 
ATOM     67  N   ALA A   7     -25.516  14.525  47.363  1.00 24.70    -0.346 N 
ATOM     68  HN  ALA A   7     -24.764  14.529  46.674  1.00  0.00     0.163 HD
ATOM     69  CA  ALA A   7     -25.496  15.526  48.417  1.00 31.84     0.172 C 
ATOM     70  C   ALA A   7     -26.118  16.824  47.917  1.00 39.13     0.240 C 
ATOM     71  O   ALA A   7     -26.143  17.108  46.717  1.00 30.67    -0.271 OA
ATOM     72  CB  ALA A   7     -24.065  15.781  48.898  1.00 31.91     0.042 C 
ATOM     73  N   PHE A   8     -26.629  17.612  48.859  1.00 35.53    -0.346 N 
ATOM     74  HN  PHE A   8     -26.632  17.303  49.831  1.00  0.00     0.163 HD
ATOM     75  CA  PHE A   8     -27.182  18.909  48.513  1.00 34.19     0.181 C 
ATOM     76  C   PHE A   8     -26.060  19.874  48.132  1.00 35.86     0.243 C 
ATOM     77  O   PHE A   8     -24.929  19.740  48.607  1.00 37.71    -0.271 OA
ATOM     78  CB  PHE A   8     -27.983  19.479  49.680  1.00 31.88     0.073 C 
ATOM     79  CG  PHE A   8     -29.339  18.855  49.850  1.00 34.04    -0.056 A 
ATOM     80  CD1 PHE A   8     -30.396  19.234  49.041  1.00 37.68     0.007 A 
ATOM     81  CD2 PHE A   8     -29.557  17.893  50.822  1.00 32.78     0.007 A 
ATOM     82  CE1 PHE A   8     -31.646  18.663  49.196  1.00 38.75     0.001 A 
ATOM     83  CE2 PHE A   8     -30.804  17.319  50.982  1.00 35.47     0.001 A 
ATOM     84  CZ  PHE A   8     -31.849  17.705  50.168  1.00 40.42     0.000 A 
ATOM     85  N   PRO A   9     -26.342  20.843  47.261  1.00 35.98    -0.337 N 
ATOM     86  CA  PRO A   9     -25.340  21.872  46.956  1.00 37.27     0.179 C 
ATOM     87  C   PRO A   9     -24.923  22.612  48.219  1.00 33.84     0.241 C 
ATOM     88  O   PRO A   9     -25.761  23.012  49.030  1.00 38.14    -0.271 OA
ATOM     89  CB  PRO A   9     -26.066  22.790  45.966  1.00 38.03     0.037 C 
ATOM     90  CG  PRO A   9     -27.105  21.918  45.343  1.00 42.20     0.022 C 
ATOM     91  CD  PRO A   9     -27.551  20.986  46.433  1.00 40.32     0.127 C 
ATOM     92  N   SER A  10     -23.613  22.787  48.383  1.00 35.35    -0.344 N 
ATOM     93  HN  SER A  10     -22.989  22.568  47.607  1.00  0.00     0.163 HD
ATOM     94  CA  SER A  10     -23.037  23.278  49.626  1.00 38.41     0.200 C 
ATOM     95  C   SER A  10     -22.730  24.770  49.600  1.00 37.76     0.242 C 
ATOM     96  O   SER A  10     -22.106  25.275  50.538  1.00 34.95    -0.271 OA
ATOM     97  CB  SER A  10     -21.762  22.498  49.953  1.00 33.59     0.199 C 
ATOM     98  OG  SER A  10     -20.780  22.691  48.950  1.00 36.17    -0.398 OA
ATOM     99  HG  SER A  10     -19.988  22.207  49.153  1.00  0.00     0.209 HD
ATOM    100  N   GLY A  11     -23.156  25.485  48.556  1.00 41.13    -0.350 N 
ATOM    101  HN  GLY A  11     -23.731  25.044  47.838  1.00  0.00     0.163 HD
ATOM    102  CA  GLY A  11     -22.802  26.892  48.440  1.00 38.60     0.225 C 
ATOM    103  C   GLY A  11     -23.316  27.735  49.592  1.00 38.39     0.236 C 
ATOM    104  O   GLY A  11     -22.598  28.590  50.117  1.00 46.36    -0.272 OA
ATOM    105  N   LYS A  12     -24.564  27.505  50.005  1.00 38.09    -0.346 N 
ATOM    106  HN  LYS A  12     -25.116  26.771  49.561  1.00  0.00     0.163 HD
ATOM    107  CA  LYS A  12     -25.146  28.293  51.086  1.00 36.59     0.176 C 
ATOM    108  C   LYS A  12     -24.552  27.946  52.445  1.00 39.48     0.241 C 
ATOM    109  O   LYS A  12     -24.652  28.754  53.375  1.00 40.17    -0.271 OA
ATOM    110  CB  LYS A  12     -26.663  28.106  51.107  1.00 42.83     0.035 C 
ATOM    111  CG  LYS A  12     -27.354  28.626  49.856  1.00 42.78     0.004 C 
ATOM    112  CD  LYS A  12     -28.638  27.867  49.562  1.00 57.42     0.027 C 
ATOM    113  CE  LYS A  12     -29.857  28.610  50.085  1.00 57.45     0.229 C 
ATOM    114  NZ  LYS A  12     -30.058  28.392  51.544  1.00 55.48    -0.079 N 
ATOM    115  HZ1 LYS A  12     -30.876  28.890  51.895  1.00  0.00     0.274 HD
ATOM    116  HZ2 LYS A  12     -29.221  28.635  52.074  1.00  0.00     0.274 HD
ATOM    117  HZ3 LYS A  12     -30.106  27.398  51.767  1.00  0.00     0.274 HD
ATOM    118  N   VAL A  13     -23.940  26.773  52.582  1.00 38.78    -0.346 N 
ATOM    119  HN  VAL A  13     -23.944  26.110  51.807  1.00  0.00     0.163 HD
ATOM    120  CA  VAL A  13     -23.264  26.421  53.825  1.00 36.52     0.180 C 
ATOM    121  C   VAL A  13     -21.793  26.832  53.796  1.00 35.77     0.241 C 
ATOM    122  O   VAL A  13     -21.223  27.157  54.843  1.00 39.87    -0.271 OA
ATOM    123  CB  VAL A  13     -23.418  24.915  54.103  1.00 33.81     0.009 C 
ATOM    124  CG1 VAL A  13     -22.767  24.538  55.426  1.00 35.72     0.012 C 
ATOM    125  CG2 VAL A  13     -24.889  24.527  54.104  1.00 33.49     0.012 C 
ATOM    126  N   GLU A  14     -21.172  26.840  52.613  1.00 31.88    -0.346 N 
ATOM    127  HN  GLU A  14     -21.684  26.568  51.774  1.00  0.00     0.163 HD
ATOM    128  CA  GLU A  14     -19.769  27.233  52.505  1.00 38.31     0.177 C 
ATOM    129  C   GLU A  14     -19.544  28.649  53.024  1.00 39.80     0.240 C 
ATOM    130  O   GLU A  14     -18.514  28.932  53.648  1.00 36.53    -0.271 OA
ATOM    131  CB  GLU A  14     -19.305  27.122  51.052  1.00 41.13     0.045 C 
ATOM    132  CG  GLU A  14     -18.957  25.712  50.607  1.00 41.37     0.116 C 
ATOM    133  CD  GLU A  14     -18.897  25.579  49.098  1.00 41.45     0.172 C 
ATOM    134  OE1 GLU A  14     -19.869  25.067  48.504  1.00 37.79    -0.648 OA
ATOM    135  OE2 GLU A  14     -17.877  25.989  48.505  1.00 40.99    -0.648 OA
ATOM    136  N   GLY A  15     -20.495  29.549  52.781  1.00 34.24    -0.351 N 
ATOM    137  HN  GLY A  15     -21.336  29.262  52.281  1.00  0.00     0.163 HD
ATOM    138  CA  GLY A  15     -20.362  30.928  53.211  1.00 40.10     0.225 C 
ATOM    139  C   GLY A  15     -20.501  31.162  54.700  1.00 43.58     0.236 C 
ATOM    140  O   GLY A  15     -20.387  32.309  55.140  1.00 42.28    -0.272 OA
ATOM    141  N   CYS A  16     -20.739  30.114  55.488  1.00 36.43    -0.346 N 
ATOM    142  HN  CYS A  16     -20.799  29.187  55.067  1.00  0.00     0.163 HD
ATOM    143  CA  CYS A  16     -20.917  30.244  56.927  1.00 35.87     0.186 C 
ATOM    144  C   CYS A  16     -19.815  29.573  57.732  1.00 33.79     0.241 C 
ATOM    145  O   CYS A  16     -19.841  29.644  58.965  1.00 36.56    -0.271 OA
ATOM    146  CB  CYS A  16     -22.275  29.667  57.345  1.00 36.64     0.120 C 
ATOM    147  SG  CYS A  16     -23.654  30.190  56.312  1.00 50.68    -0.095 SA
ATOM    148  N   MET A  17     -18.852  28.928  57.079  1.00 30.44    -0.346 N 
ATOM    149  HN  MET A  17     -18.851  28.929  56.059  1.00  0.00     0.163 HD
ATOM    150  CA  MET A  17     -17.799  28.220  57.794  1.00 32.33     0.177 C 
ATOM    151  C   MET A  17     -16.675  29.177  58.171  1.00 39.30     0.241 C 
ATOM    152  O   MET A  17     -16.188  29.942  57.332  1.00 39.57    -0.271 OA
ATOM    153  CB  MET A  17     -17.256  27.071  56.946  1.00 35.47     0.045 C 
ATOM    154  CG  MET A  17     -18.289  26.004  56.621  1.00 34.34     0.076 C 
ATOM    155  SD  MET A  17     -19.267  25.517  58.058  1.00 44.04    -0.173 SA
ATOM    156  CE  MET A  17     -17.998  24.861  59.141  1.00 32.95     0.089 C 
ATOM    157  N   VAL A  18     -16.269  29.134  59.440  1.00 30.96    -0.346 N 
ATOM    158  HN  VAL A  18     -16.745  28.499  60.081  1.00  0.00     0.163 HD
ATOM    159  CA  VAL A  18     -15.179  29.950  59.953  1.00 35.69     0.180 C 
ATOM    160  C   VAL A  18     -14.221  29.049  60.721  1.00 36.49     0.241 C 
ATOM    161  O   VAL A  18     -14.511  27.885  60.999  1.00 32.93    -0.271 OA
ATOM    162  CB  VAL A  18     -15.676  31.100  60.854  1.00 33.25     0.009 C 
ATOM    163  CG1 VAL A  18     -16.514  32.083  60.052  1.00 34.40     0.012 C 
ATOM    164  CG2 VAL A  18     -16.465  30.548  62.031  1.00 32.86     0.012 C 
ATOM    165  N   GLN A  19     -13.064  29.608  61.058  1.00 35.39    -0.346 N 
ATOM    166  HN  GLN A  19     -12.873  30.560  60.744  1.00  0.00     0.163 HD
ATOM    167  CA  GLN A  19     -12.057  28.923  61.855  1.00 36.84     0.177 C 
ATOM    168  C   GLN A  19     -12.040  29.523  63.253  1.00 40.23     0.241 C 
ATOM    169  O   GLN A  19     -11.925  30.743  63.408  1.00 37.54    -0.271 OA
ATOM    170  CB  GLN A  19     -10.673  29.035  61.211  1.00 40.75     0.044 C 
ATOM    171  CG  GLN A  19      -9.561  28.393  62.024  1.00 44.72     0.105 C 
ATOM    172  CD  GLN A  19      -8.189  28.636  61.429  1.00 52.55     0.215 C 
ATOM    173  OE1 GLN A  19      -7.581  27.734  60.852  1.00 53.65    -0.274 OA
ATOM    174  NE2 GLN A  19      -7.693  29.860  61.566  1.00 57.38    -0.370 N 
ATOM    175 1HE2 GLN A  19      -8.197  30.607  62.044  1.00  0.00     0.159 HD
ATOM    176 2HE2 GLN A  19      -6.769  30.024  61.165  1.00  0.00     0.159 HD
ATOM    177  N   VAL A  20     -12.162  28.667  64.263  1.00 37.22    -0.346 N 
ATOM    178  HN  VAL A  20     -12.248  27.673  64.050  1.00  0.00     0.163 HD
ATOM    179  CA  VAL A  20     -12.179  29.083  65.661  1.00 37.75     0.180 C 
ATOM    180  C   VAL A  20     -10.928  28.533  66.329  1.00 39.41     0.241 C 
ATOM    181  O   VAL A  20     -10.678  27.322  66.294  1.00 40.62    -0.271 OA
ATOM    182  CB  VAL A  20     -13.447  28.601  66.381  1.00 35.93     0.009 C 
ATOM    183  CG1 VAL A  20     -13.469  29.112  67.814  1.00 35.66     0.012 C 
ATOM    184  CG2 VAL A  20     -14.688  29.051  65.627  1.00 29.32     0.012 C 
ATOM    185  N   THR A  21     -10.144  29.419  66.937  1.00 42.33    -0.344 N 
ATOM    186  HN  THR A  21     -10.417  30.402  66.925  1.00  0.00     0.163 HD
ATOM    187  CA  THR A  21      -8.913  29.045  67.619  1.00 39.43     0.205 C 
ATOM    188  C   THR A  21      -8.969  29.519  69.064  1.00 42.16     0.243 C 
ATOM    189  O   THR A  21      -9.258  30.691  69.327  1.00 39.79    -0.271 OA
ATOM    190  CB  THR A  21      -7.684  29.636  66.921  1.00 43.87     0.146 C 
ATOM    191  OG1 THR A  21      -7.653  29.201  65.555  1.00 49.18    -0.393 OA
ATOM    192  HG1 THR A  21      -6.891  29.567  65.122  1.00  0.00     0.210 HD
ATOM    193  CG2 THR A  21      -6.406  29.187  67.616  1.00 46.67     0.042 C 
ATOM    194  N   CYS A  22      -8.699  28.605  69.992  1.00 46.16    -0.345 N 
ATOM    195  HN  CYS A  22      -8.560  27.639  69.695  1.00  0.00     0.163 HD
ATOM    196  CA  CYS A  22      -8.591  28.916  71.416  1.00 42.65     0.186 C 
ATOM    197  C   CYS A  22      -7.289  28.291  71.905  1.00 47.48     0.241 C 
ATOM    198  O   CYS A  22      -7.209  27.073  72.087  1.00 47.27    -0.271 OA
ATOM    199  CB  CYS A  22      -9.794  28.394  72.196  1.00 35.21     0.120 C 
ATOM    200  SG  CYS A  22      -9.850  28.921  73.924  1.00 57.47    -0.095 SA
ATOM    201  N   GLY A  23      -6.271  29.123  72.106  1.00 43.57    -0.351 N 
ATOM    202  HN  GLY A  23      -6.422  30.128  72.023  1.00  0.00     0.163 HD
ATOM    203  CA  GLY A  23      -4.951  28.628  72.441  1.00 48.54     0.225 C 
ATOM    204  C   GLY A  23      -4.291  27.961  71.253  1.00 48.65     0.236 C 
ATOM    205  O   GLY A  23      -4.089  28.592  70.211  1.00 58.32    -0.272 OA
ATOM    206  N   THR A  24      -3.956  26.681  71.392  1.00 46.27    -0.344 N 
ATOM    207  HN  THR A  24      -4.092  26.231  72.297  1.00  0.00     0.163 HD
ATOM    208  CA  THR A  24      -3.402  25.902  70.294  1.00 54.16     0.205 C 
ATOM    209  C   THR A  24      -4.429  24.989  69.640  1.00 51.12     0.243 C 
ATOM    210  O   THR A  24      -4.066  24.193  68.768  1.00 57.86    -0.271 OA
ATOM    211  CB  THR A  24      -2.213  25.067  70.778  1.00 52.71     0.146 C 
ATOM    212  OG1 THR A  24      -2.574  24.354  71.966  1.00 57.38    -0.393 OA
ATOM    213  HG1 THR A  24      -1.836  23.836  72.266  1.00  0.00     0.210 HD
ATOM    214  CG2 THR A  24      -1.016  25.962  71.073  1.00 54.72     0.042 C 
ATOM    215  N   THR A  25      -5.695  25.080  70.036  1.00 50.73    -0.344 N 
ATOM    216  HN  THR A  25      -5.936  25.757  70.760  1.00  0.00     0.163 HD
ATOM    217  CA  THR A  25      -6.750  24.247  69.473  1.00 48.80     0.205 C 
ATOM    218  C   THR A  25      -7.468  25.013  68.371  1.00 45.57     0.243 C 
ATOM    219  O   THR A  25      -7.907  26.147  68.585  1.00 42.11    -0.271 OA
ATOM    220  CB  THR A  25      -7.747  23.818  70.551  1.00 45.82     0.146 C 
ATOM    221  OG1 THR A  25      -7.040  23.274  71.673  1.00 52.62    -0.393 OA
ATOM    222  HG1 THR A  25      -7.659  23.008  72.342  1.00  0.00     0.210 HD
ATOM    223  CG2 THR A  25      -8.709  22.779  70.002  1.00 44.98     0.042 C 
ATOM    224  N   THR A  26      -7.589  24.392  67.200  1.00 46.56    -0.344 N 
ATOM    225  HN  THR A  26      -7.227  23.444  67.100  1.00  0.00     0.163 HD
ATOM    226  CA  THR A  26      -8.224  25.031  66.060  1.00 43.98     0.205 C 
ATOM    227  C   THR A  26      -9.218  24.075  65.426  1.00 39.56     0.243 C 
ATOM    228  O   THR A  26      -8.883  22.919  65.137  1.00 42.53    -0.271 OA
ATOM    229  CB  THR A  26      -7.184  25.490  65.034  1.00 45.90     0.146 C 
ATOM    230  OG1 THR A  26      -7.836  25.859  63.814  1.00 50.51    -0.393 OA
ATOM    231  HG1 THR A  26      -7.191  26.144  63.177  1.00  0.00     0.210 HD
ATOM    232  CG2 THR A  26      -6.155  24.392  64.757  1.00 47.20     0.042 C 
ATOM    233  N   LEU A  27     -10.433  24.568  65.192  1.00 36.95    -0.346 N 
ATOM    234  HN  LEU A  27     -10.643  25.527  65.469  1.00  0.00     0.163 HD
ATOM    235  CA  LEU A  27     -11.471  23.771  64.549  1.00 37.04     0.177 C 
ATOM    236  C   LEU A  27     -12.390  24.710  63.786  1.00 38.51     0.241 C 
ATOM    237  O   LEU A  27     -12.154  25.920  63.720  1.00 29.66    -0.271 OA
ATOM    238  CB  LEU A  27     -12.225  22.902  65.570  1.00 37.70     0.038 C 
ATOM    239  CG  LEU A  27     -12.639  23.447  66.937  1.00 36.32    -0.020 C 
ATOM    240  CD1 LEU A  27     -13.847  24.364  66.831  1.00 32.79     0.009 C 
ATOM    241  CD2 LEU A  27     -12.936  22.285  67.873  1.00 31.17     0.009 C 
ATOM    242  N   ASN A  28     -13.448  24.141  63.222  1.00 30.29    -0.346 N 
ATOM    243  HN  ASN A  28     -13.618  23.149  63.387  1.00  0.00     0.163 HD
ATOM    244  CA  ASN A  28     -14.372  24.876  62.380  1.00 32.66     0.185 C 
ATOM    245  C   ASN A  28     -15.551  25.393  63.193  1.00 27.62     0.241 C 
ATOM    246  O   ASN A  28     -15.959  24.793  64.189  1.00 31.18    -0.271 OA
ATOM    247  CB  ASN A  28     -14.877  23.989  61.240  1.00 30.89     0.137 C 
ATOM    248  CG  ASN A  28     -13.749  23.365  60.446  1.00 32.19     0.217 C 
ATOM    249  OD1 ASN A  28     -13.172  24.000  59.565  1.00 33.71    -0.274 OA
ATOM    250  ND2 ASN A  28     -13.426  22.114  60.755  1.00 35.87    -0.370 N 
ATOM    251 1HD2 ASN A  28     -12.666  21.694  60.220  1.00  0.00     0.159 HD
ATOM    252 2HD2 ASN A  28     -13.905  21.587  61.486  1.00  0.00     0.159 HD
ATOM    253  N   GLY A  29     -16.098  26.525  62.749  1.00 28.97    -0.351 N 
ATOM    254  HN  GLY A  29     -15.681  26.999  61.948  1.00  0.00     0.163 HD
ATOM    255  CA  GLY A  29     -17.267  27.095  63.375  1.00 29.43     0.225 C 
ATOM    256  C   GLY A  29     -18.309  27.457  62.335  1.00 29.30     0.236 C 
ATOM    257  O   GLY A  29     -18.006  27.655  61.159  1.00 30.37    -0.272 OA
ATOM    258  N   LEU A  30     -19.555  27.536  62.795  1.00 30.94    -0.346 N 
ATOM    259  HN  LEU A  30     -19.723  27.346  63.783  1.00  0.00     0.163 HD
ATOM    260  CA  LEU A  30     -20.692  27.883  61.949  1.00 31.77     0.177 C 
ATOM    261  C   LEU A  30     -21.108  29.312  62.273  1.00 31.91     0.241 C 
ATOM    262  O   LEU A  30     -21.612  29.586  63.367  1.00 32.56    -0.271 OA
ATOM    263  CB  LEU A  30     -21.848  26.907  62.161  1.00 31.92     0.038 C 
ATOM    264  CG  LEU A  30     -22.986  26.989  61.143  1.00 31.71    -0.020 C 
ATOM    265  CD1 LEU A  30     -22.489  26.629  59.750  1.00 32.72     0.009 C 
ATOM    266  CD2 LEU A  30     -24.140  26.089  61.552  1.00 30.45     0.009 C 
ATOM    267  N   TRP A  31     -20.902  30.218  61.319  1.00 33.46    -0.346 N 
ATOM    268  HN  TRP A  31     -20.543  29.902  60.418  1.00  0.00     0.163 HD
ATOM    269  CA  TRP A  31     -21.166  31.644  61.503  1.00 31.27     0.181 C 
ATOM    270  C   TRP A  31     -22.534  31.965  60.907  1.00 34.76     0.241 C 
ATOM    271  O   TRP A  31     -22.679  32.092  59.688  1.00 31.78    -0.271 OA
ATOM    272  CB  TRP A  31     -20.062  32.478  60.860  1.00 34.28     0.075 C 
ATOM    273  CG  TRP A  31     -20.199  33.957  61.074  1.00 38.48    -0.028 A 
ATOM    274  CD1 TRP A  31     -20.963  34.587  62.015  1.00 35.41     0.096 A 
ATOM    275  CD2 TRP A  31     -19.548  34.993  60.329  1.00 37.93    -0.002 A 
ATOM    276  NE1 TRP A  31     -20.829  35.949  61.899  1.00 38.91    -0.365 N 
ATOM    277  HE1 TRP A  31     -21.296  36.643  62.483  1.00  0.00     0.165 HD
ATOM    278  CE2 TRP A  31     -19.965  36.225  60.871  1.00 41.14     0.042 A 
ATOM    279  CE3 TRP A  31     -18.654  34.998  59.254  1.00 40.41     0.014 A 
ATOM    280  CZ2 TRP A  31     -19.519  37.448  60.376  1.00 40.49     0.030 A 
ATOM    281  CZ3 TRP A  31     -18.212  36.214  58.763  1.00 47.09     0.001 A 
ATOM    282  CH2 TRP A  31     -18.645  37.421  59.324  1.00 42.02     0.002 A 
ATOM    283  N   LEU A  32     -23.535  32.098  61.773  1.00 29.78    -0.346 N 
ATOM    284  HN  LEU A  32     -23.344  31.942  62.763  1.00  0.00     0.163 HD
ATOM    285  CA  LEU A  32     -24.892  32.456  61.377  1.00 31.50     0.177 C 
ATOM    286  C   LEU A  32     -25.290  33.722  62.120  1.00 39.34     0.241 C 
ATOM    287  O   LEU A  32     -25.246  33.758  63.355  1.00 36.42    -0.271 OA
ATOM    288  CB  LEU A  32     -25.874  31.323  61.679  1.00 38.19     0.038 C 
ATOM    289  CG  LEU A  32     -25.647  30.004  60.938  1.00 34.57    -0.020 C 
ATOM    290  CD1 LEU A  32     -26.558  28.924  61.493  1.00 33.34     0.009 C 
ATOM    291  CD2 LEU A  32     -25.868  30.181  59.445  1.00 32.67     0.009 C 
ATOM    292  N   ASP A  33     -25.681  34.750  61.369  1.00 39.86    -0.346 N 
ATOM    293  HN  ASP A  33     -25.763  34.610  60.362  1.00  0.00     0.163 HD
ATOM    294  CA  ASP A  33     -26.000  36.076  61.916  1.00 40.96     0.186 C 
ATOM    295  C   ASP A  33     -24.764  36.546  62.682  1.00 39.17     0.241 C 
ATOM    296  O   ASP A  33     -23.659  36.526  62.117  1.00 41.90    -0.271 OA
ATOM    297  CB  ASP A  33     -27.293  36.008  62.721  1.00 41.67     0.147 C 
ATOM    298  CG  ASP A  33     -28.466  35.509  61.898  1.00 50.38     0.175 C 
ATOM    299  OD1 ASP A  33     -28.621  35.962  60.745  1.00 52.37    -0.648 OA
ATOM    300  OD2 ASP A  33     -29.231  34.661  62.404  1.00 53.30    -0.648 OA
ATOM    301  N   ASP A  34     -24.885  36.953  63.945  1.00 36.41    -0.345 N 
ATOM    302  HN  ASP A  34     -25.810  36.944  64.376  1.00  0.00     0.163 HD
ATOM    303  CA  ASP A  34     -23.749  37.410  64.736  1.00 40.57     0.186 C 
ATOM    304  C   ASP A  34     -23.337  36.386  65.790  1.00 40.01     0.241 C 
ATOM    305  O   ASP A  34     -22.807  36.750  66.843  1.00 37.93    -0.271 OA
ATOM    306  CB  ASP A  34     -24.063  38.754  65.393  1.00 42.76     0.147 C 
ATOM    307  CG  ASP A  34     -25.304  38.701  66.263  1.00 51.09     0.175 C 
ATOM    308  OD1 ASP A  34     -26.354  38.231  65.777  1.00 57.36    -0.648 OA
ATOM    309  OD2 ASP A  34     -25.229  39.131  67.434  1.00 52.82    -0.648 OA
ATOM    310  N   VAL A  35     -23.574  35.103  65.523  1.00 35.15    -0.346 N 
ATOM    311  HN  VAL A  35     -24.006  34.862  64.631  1.00  0.00     0.163 HD
ATOM    312  CA  VAL A  35     -23.243  34.028  66.449  1.00 34.04     0.180 C 
ATOM    313  C   VAL A  35     -22.415  32.985  65.712  1.00 35.49     0.241 C 
ATOM    314  O   VAL A  35     -22.720  32.631  64.568  1.00 32.04    -0.271 OA
ATOM    315  CB  VAL A  35     -24.510  33.385  67.055  1.00 33.33     0.009 C 
ATOM    316  CG1 VAL A  35     -24.134  32.278  68.031  1.00 31.88     0.012 C 
ATOM    317  CG2 VAL A  35     -25.366  34.437  67.745  1.00 32.07     0.012 C 
ATOM    318  N   VAL A  36     -21.366  32.496  66.369  1.00 31.67    -0.346 N 
ATOM    319  HN  VAL A  36     -21.150  32.877  67.290  1.00  0.00     0.163 HD
ATOM    320  CA  VAL A  36     -20.511  31.442  65.835  1.00 34.48     0.180 C 
ATOM    321  C   VAL A  36     -20.680  30.210  66.712  1.00 34.24     0.241 C 
ATOM    322  O   VAL A  36     -20.465  30.269  67.929  1.00 34.29    -0.271 OA
ATOM    323  CB  VAL A  36     -19.039  31.878  65.775  1.00 31.91     0.009 C 
ATOM    324  CG1 VAL A  36     -18.153  30.695  65.414  1.00 30.09     0.012 C 
ATOM    325  CG2 VAL A  36     -18.862  33.006  64.773  1.00 31.39     0.012 C 
ATOM    326  N   TYR A  37     -21.067  29.096  66.097  1.00 30.91    -0.346 N 
ATOM    327  HN  TYR A  37     -21.235  29.127  65.091  1.00  0.00     0.163 HD
ATOM    328  CA  TYR A  37     -21.262  27.834  66.796  1.00 25.81     0.180 C 
ATOM    329  C   TYR A  37     -20.089  26.911  66.499  1.00 33.31     0.241 C 
ATOM    330  O   TYR A  37     -19.680  26.776  65.342  1.00 33.64    -0.271 OA
ATOM    331  CB  TYR A  37     -22.573  27.166  66.374  1.00 31.93     0.073 C 
ATOM    332  CG  TYR A  37     -23.799  28.049  66.479  1.00 28.04    -0.056 A 
ATOM    333  CD1 TYR A  37     -24.106  28.970  65.485  1.00 30.82     0.010 A 
ATOM    334  CD2 TYR A  37     -24.657  27.951  67.567  1.00 29.93     0.010 A 
ATOM    335  CE1 TYR A  37     -25.225  29.775  65.576  1.00 24.79     0.037 A 
ATOM    336  CE2 TYR A  37     -25.780  28.750  67.665  1.00 28.93     0.037 A 
ATOM    337  CZ  TYR A  37     -26.059  29.660  66.667  1.00 30.20     0.065 A 
ATOM    338  OH  TYR A  37     -27.174  30.458  66.762  1.00 32.62    -0.361 OA
ATOM    339  HH  TYR A  37     -27.366  31.085  66.075  1.00  0.00     0.217 HD
ATOM    340  N   CYS A  38     -19.555  26.277  67.537  1.00 28.03    -0.345 N 
ATOM    341  HN  CYS A  38     -19.952  26.422  68.466  1.00  0.00     0.163 HD
ATOM    342  CA  CYS A  38     -18.419  25.382  67.383  1.00 29.55     0.186 C 
ATOM    343  C   CYS A  38     -18.436  24.379  68.527  1.00 30.64     0.244 C 
ATOM    344  O   CYS A  38     -19.055  24.631  69.566  1.00 29.00    -0.271 OA
ATOM    345  CB  CYS A  38     -17.094  26.158  67.362  1.00 33.99     0.120 C 
ATOM    346  SG  CYS A  38     -16.612  26.882  68.946  1.00 39.36    -0.095 SA
ATOM    347  N   PRO A  39     -17.786  23.226  68.357  1.00 28.03    -0.337 N 
ATOM    348  CA  PRO A  39     -17.701  22.266  69.465  1.00 30.12     0.179 C 
ATOM    349  C   PRO A  39     -16.998  22.878  70.667  1.00 30.67     0.241 C 
ATOM    350  O   PRO A  39     -16.035  23.635  70.530  1.00 33.30    -0.271 OA
ATOM    351  CB  PRO A  39     -16.894  21.107  68.869  1.00 27.83     0.037 C 
ATOM    352  CG  PRO A  39     -17.094  21.224  67.394  1.00 32.19     0.022 C 
ATOM    353  CD  PRO A  39     -17.189  22.695  67.120  1.00 32.72     0.127 C 
ATOM    354  N   ARG A  40     -17.494  22.542  71.859  1.00 30.74    -0.346 N 
ATOM    355  HN  ARG A  40     -18.237  21.846  71.917  1.00  0.00     0.163 HD
ATOM    356  CA  ARG A  40     -16.988  23.157  73.078  1.00 37.68     0.176 C 
ATOM    357  C   ARG A  40     -15.606  22.656  73.474  1.00 35.98     0.241 C 
ATOM    358  O   ARG A  40     -14.947  23.300  74.296  1.00 38.97    -0.271 OA
ATOM    359  CB  ARG A  40     -17.967  22.928  74.233  1.00 36.25     0.036 C 
ATOM    360  CG  ARG A  40     -18.007  21.502  74.755  1.00 35.21     0.023 C 
ATOM    361  CD  ARG A  40     -18.840  21.416  76.025  1.00 38.69     0.138 C 
ATOM    362  NE  ARG A  40     -19.094  20.034  76.424  1.00 38.85    -0.227 N 
ATOM    363  HE  ARG A  40     -18.710  19.290  75.841  1.00  0.00     0.177 HD
ATOM    364  CZ  ARG A  40     -19.794  19.685  77.498  1.00 36.84     0.665 C 
ATOM    365  NH1 ARG A  40     -20.308  20.617  78.289  1.00 37.14    -0.235 N 
ATOM    366 1HH1 ARG A  40     -20.169  21.603  78.068  1.00  0.00     0.174 HD
ATOM    367 2HH1 ARG A  40     -20.845  20.349  79.114  1.00  0.00     0.174 HD
ATOM    368  NH2 ARG A  40     -19.975  18.403  77.785  1.00 35.64    -0.235 N 
ATOM    369 1HH2 ARG A  40     -19.580  17.686  77.177  1.00  0.00     0.174 HD
ATOM    370 2HH2 ARG A  40     -20.512  18.135  78.610  1.00  0.00     0.174 HD
ATOM    371  N   HIS A  41     -15.145  21.538  72.916  1.00 35.84    -0.346 N 
ATOM    372  HN  HIS A  41     -15.720  21.031  72.243  1.00  0.00     0.163 HD
ATOM    373  CA  HIS A  41     -13.820  21.037  73.265  1.00 38.89     0.182 C 
ATOM    374  C   HIS A  41     -12.697  21.814  72.589  1.00 37.13     0.241 C 
ATOM    375  O   HIS A  41     -11.539  21.391  72.668  1.00 39.19    -0.271 OA
ATOM    376  CB  HIS A  41     -13.705  19.545  72.937  1.00 42.38     0.093 C 
ATOM    377  CG  HIS A  41     -13.826  19.231  71.479  1.00 37.90     0.028 A 
ATOM    378  ND1 HIS A  41     -14.947  18.638  70.939  1.00 36.57    -0.354 N 
ATOM    379  HD1 HIS A  41     -15.780  18.366  71.461  1.00  0.00     0.166 HD
ATOM    380  CD2 HIS A  41     -12.964  19.414  70.451  1.00 37.33     0.114 A 
ATOM    381  CE1 HIS A  41     -14.774  18.477  69.640  1.00 41.55     0.180 A 
ATOM    382  NE2 HIS A  41     -13.579  18.940  69.318  1.00 41.88    -0.360 N 
ATOM    383  HE2 HIS A  41     -13.178  18.945  68.380  1.00  0.00     0.166 HD
ATOM    384  N   VAL A  42     -13.011  22.932  71.930  1.00 35.20    -0.346 N 
ATOM    385  HN  VAL A  42     -13.991  23.163  71.770  1.00  0.00     0.163 HD
ATOM    386  CA  VAL A  42     -11.972  23.826  71.436  1.00 39.75     0.180 C 
ATOM    387  C   VAL A  42     -11.252  24.518  72.587  1.00 40.51     0.241 C 
ATOM    388  O   VAL A  42     -10.132  25.010  72.411  1.00 45.18    -0.271 OA
ATOM    389  CB  VAL A  42     -12.576  24.854  70.458  1.00 34.88     0.009 C 
ATOM    390  CG1 VAL A  42     -13.447  25.854  71.200  1.00 28.67     0.012 C 
ATOM    391  CG2 VAL A  42     -11.482  25.565  69.669  1.00 37.02     0.012 C 
ATOM    392  N   ILE A  43     -11.866  24.557  73.776  1.00 39.40    -0.346 N 
ATOM    393  HN  ILE A  43     -12.799  24.155  73.867  1.00  0.00     0.163 HD
ATOM    394  CA  ILE A  43     -11.235  25.160  74.945  1.00 45.41     0.180 C 
ATOM    395  C   ILE A  43     -10.322  24.190  75.681  1.00 44.13     0.241 C 
ATOM    396  O   ILE A  43      -9.723  24.569  76.697  1.00 53.91    -0.271 OA
ATOM    397  CB  ILE A  43     -12.293  25.705  75.927  1.00 38.96     0.013 C 
ATOM    398  CG1 ILE A  43     -13.044  24.551  76.594  1.00 39.31     0.002 C 
ATOM    399  CG2 ILE A  43     -13.257  26.636  75.211  1.00 39.80     0.012 C 
ATOM    400  CD1 ILE A  43     -14.181  24.995  77.490  1.00 37.22     0.005 C 
ATOM    401  N   CYS A  44     -10.196  22.955  75.208  1.00 49.20    -0.345 N 
ATOM    402  HN  CYS A  44     -10.708  22.699  74.364  1.00  0.00     0.163 HD
ATOM    403  CA  CYS A  44      -9.356  21.954  75.847  1.00 50.36     0.186 C 
ATOM    404  C   CYS A  44      -8.022  21.818  75.124  1.00 56.74     0.242 C 
ATOM    405  O   CYS A  44      -7.859  22.241  73.976  1.00 54.23    -0.271 OA
ATOM    406  CB  CYS A  44     -10.057  20.592  75.883  1.00 52.03     0.120 C 
ATOM    407  SG  CYS A  44     -11.790  20.639  76.366  1.00 57.89    -0.095 SA
ATOM    408  N   THR A  45      -7.064  21.219  75.820  1.00 61.24    -0.344 N 
ATOM    409  HN  THR A  45      -7.235  21.025  76.807  1.00  0.00     0.163 HD
ATOM    410  CA  THR A  45      -5.783  20.824  75.253  1.00 65.40     0.205 C 
ATOM    411  C   THR A  45      -5.623  19.313  75.424  1.00 65.43     0.243 C 
ATOM    412  O   THR A  45      -6.547  18.617  75.855  1.00 65.90    -0.271 OA
ATOM    413  CB  THR A  45      -4.635  21.607  75.896  1.00 69.65     0.146 C 
ATOM    414  OG1 THR A  45      -3.438  21.416  75.131  1.00 75.39    -0.393 OA
ATOM    415  HG1 THR A  45      -2.726  21.902  75.530  1.00  0.00     0.210 HD
ATOM    416  CG2 THR A  45      -4.399  21.145  77.328  1.00 66.61     0.042 C 
ATOM    417  N   SER A  46      -4.437  18.804  75.082  1.00 68.52    -0.344 N 
ATOM    418  HN  SER A  46      -3.676  19.427  74.810  1.00  0.00     0.163 HD
ATOM    419  CA  SER A  46      -4.225  17.360  75.096  1.00 68.51     0.200 C 
ATOM    420  C   SER A  46      -4.359  16.773  76.496  1.00 69.36     0.243 C 
ATOM    421  O   SER A  46      -4.830  15.640  76.649  1.00 71.42    -0.271 OA
ATOM    422  CB  SER A  46      -2.855  17.028  74.504  1.00 67.95     0.199 C 
ATOM    423  OG  SER A  46      -2.750  17.507  73.174  1.00 67.72    -0.398 OA
ATOM    424  HG  SER A  46      -1.899  17.301  72.806  1.00  0.00     0.209 HD
ATOM    425  N   GLU A  47      -3.965  17.521  77.527  1.00 70.96    -0.346 N 
ATOM    426  HN  GLU A  47      -3.599  18.457  77.356  1.00  0.00     0.163 HD
ATOM    427  CA  GLU A  47      -4.049  17.023  78.895  1.00 70.54     0.177 C 
ATOM    428  C   GLU A  47      -5.452  17.117  79.482  1.00 69.09     0.241 C 
ATOM    429  O   GLU A  47      -5.693  16.560  80.559  1.00 69.43    -0.271 OA
ATOM    430  CB  GLU A  47      -3.065  17.782  79.791  1.00 71.46     0.045 C 
ATOM    431  CG  GLU A  47      -2.573  16.982  80.987  1.00 79.64     0.116 C 
ATOM    432  CD  GLU A  47      -1.180  17.384  81.429  1.00 85.00     0.172 C 
ATOM    433  OE1 GLU A  47      -1.058  18.045  82.481  1.00 85.44    -0.648 OA
ATOM    434  OE2 GLU A  47      -0.209  17.036  80.725  1.00 82.68    -0.648 OA
ATOM    435  N   ASP A  48      -6.379  17.796  78.807  1.00 67.45    -0.346 N 
ATOM    436  HN  ASP A  48      -6.130  18.222  77.914  1.00  0.00     0.163 HD
ATOM    437  CA  ASP A  48      -7.738  17.946  79.309  1.00 66.01     0.186 C 
ATOM    438  C   ASP A  48      -8.702  16.904  78.758  1.00 61.87     0.241 C 
ATOM    439  O   ASP A  48      -9.706  16.606  79.414  1.00 57.55    -0.271 OA
ATOM    440  CB  ASP A  48      -8.281  19.339  78.967  1.00 67.91     0.147 C 
ATOM    441  CG  ASP A  48      -7.577  20.447  79.727  1.00 70.82     0.175 C 
ATOM    442  OD1 ASP A  48      -7.511  20.368  80.972  1.00 74.63    -0.648 OA
ATOM    443  OD2 ASP A  48      -7.100  21.402  79.079  1.00 65.47    -0.648 OA
ATOM    444  N   MET A  49      -8.413  16.332  77.588  1.00 64.80    -0.346 N 
ATOM    445  HN  MET A  49      -7.465  16.408  77.218  1.00  0.00     0.163 HD
ATOM    446  CA  MET A  49      -9.418  15.600  76.823  1.00 61.58     0.177 C 
ATOM    447  C   MET A  49      -9.793  14.249  77.421  1.00 54.59     0.241 C 
ATOM    448  O   MET A  49     -10.736  13.623  76.925  1.00 50.82    -0.271 OA
ATOM    449  CB  MET A  49      -8.930  15.410  75.386  1.00 62.15     0.045 C 
ATOM    450  CG  MET A  49      -8.934  16.691  74.567  1.00 60.24     0.076 C 
ATOM    451  SD  MET A  49      -8.229  16.487  72.920  1.00 77.15    -0.173 SA
ATOM    452  CE  MET A  49      -8.703  18.038  72.158  1.00 60.34     0.089 C 
ATOM    453  N   LEU A  50      -9.098  13.777  78.459  1.00 55.58    -0.346 N 
ATOM    454  HN  LEU A  50      -8.311  14.307  78.833  1.00  0.00     0.163 HD
ATOM    455  CA  LEU A  50      -9.472  12.497  79.056  1.00 50.20     0.177 C 
ATOM    456  C   LEU A  50     -10.771  12.620  79.843  1.00 50.23     0.241 C 
ATOM    457  O   LEU A  50     -11.702  11.828  79.656  1.00 53.98    -0.271 OA
ATOM    458  CB  LEU A  50      -8.348  11.972  79.949  1.00 56.38     0.038 C 
ATOM    459  CG  LEU A  50      -8.686  10.683  80.706  1.00 56.22    -0.020 C 
ATOM    460  CD1 LEU A  50      -9.083   9.574  79.738  1.00 54.68     0.009 C 
ATOM    461  CD2 LEU A  50      -7.524  10.242  81.582  1.00 61.06     0.009 C 
ATOM    462  N   ASN A  51     -10.852  13.606  80.734  1.00 54.23    -0.346 N 
ATOM    463  HN  ASN A  51     -10.034  14.195  80.892  1.00  0.00     0.163 HD
ATOM    464  CA  ASN A  51     -12.073  13.874  81.495  1.00 56.71     0.185 C 
ATOM    465  C   ASN A  51     -12.099  15.344  81.875  1.00 53.53     0.243 C 
ATOM    466  O   ASN A  51     -11.754  15.724  83.001  1.00 59.55    -0.271 OA
ATOM    467  CB  ASN A  51     -12.165  12.987  82.737  1.00 60.04     0.137 C 
ATOM    468  CG  ASN A  51     -13.429  13.238  83.538  1.00 66.55     0.217 C 
ATOM    469  OD1 ASN A  51     -14.540  13.012  83.056  1.00 68.23    -0.274 OA
ATOM    470  ND2 ASN A  51     -13.266  13.713  84.768  1.00 64.37    -0.370 N 
ATOM    471 1HD2 ASN A  51     -12.346  13.900  85.167  1.00  0.00     0.159 HD
ATOM    472 2HD2 ASN A  51     -14.116  13.882  85.306  1.00  0.00     0.159 HD
ATOM    473  N   PRO A  52     -12.498  16.214  80.948  1.00 51.24    -0.337 N 
ATOM    474  CA  PRO A  52     -12.552  17.645  81.255  1.00 51.92     0.179 C 
ATOM    475  C   PRO A  52     -13.895  18.065  81.828  1.00 44.57     0.241 C 
ATOM    476  O   PRO A  52     -14.959  17.609  81.403  1.00 48.93    -0.271 OA
ATOM    477  CB  PRO A  52     -12.320  18.290  79.883  1.00 53.34     0.037 C 
ATOM    478  CG  PRO A  52     -12.940  17.322  78.923  1.00 53.26     0.022 C 
ATOM    479  CD  PRO A  52     -12.813  15.939  79.534  1.00 52.84     0.127 C 
ATOM    480  N   ASN A  53     -13.837  18.944  82.824  1.00 42.70    -0.346 N 
ATOM    481  HN  ASN A  53     -12.935  19.145  83.255  1.00  0.00     0.163 HD
ATOM    482  CA  ASN A  53     -15.027  19.629  83.318  1.00 41.54     0.185 C 
ATOM    483  C   ASN A  53     -15.147  20.918  82.518  1.00 45.98     0.241 C 
ATOM    484  O   ASN A  53     -14.410  21.880  82.750  1.00 43.49    -0.271 OA
ATOM    485  CB  ASN A  53     -14.935  19.889  84.817  1.00 47.59     0.137 C 
ATOM    486  CG  ASN A  53     -16.245  20.385  85.400  1.00 50.78     0.217 C 
ATOM    487  OD1 ASN A  53     -16.730  21.458  85.043  1.00 49.11    -0.274 OA
ATOM    488  ND2 ASN A  53     -16.830  19.598  86.295  1.00 58.51    -0.370 N 
ATOM    489 1HD2 ASN A  53     -17.711  19.931  86.687  1.00  0.00     0.159 HD
ATOM    490 2HD2 ASN A  53     -16.428  18.709  86.591  1.00  0.00     0.159 HD
ATOM    491  N   TYR A  54     -16.074  20.929  81.559  1.00 41.02    -0.346 N 
ATOM    492  HN  TYR A  54     -16.750  20.167  81.500  1.00  0.00     0.163 HD
ATOM    493  CA  TYR A  54     -16.130  22.020  80.594  1.00 37.74     0.180 C 
ATOM    494  C   TYR A  54     -16.556  23.333  81.234  1.00 36.00     0.241 C 
ATOM    495  O   TYR A  54     -16.115  24.400  80.794  1.00 38.89    -0.271 OA
ATOM    496  CB  TYR A  54     -17.070  21.652  79.448  1.00 36.00     0.073 C 
ATOM    497  CG  TYR A  54     -16.478  20.641  78.495  1.00 32.02    -0.056 A 
ATOM    498  CD1 TYR A  54     -15.662  21.044  77.448  1.00 36.25     0.010 A 
ATOM    499  CD2 TYR A  54     -16.725  19.284  78.648  1.00 36.73     0.010 A 

... HERE CONTINUES THE ATOMS ...
</file>
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