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beta-hairpin.pdb 19.8 KiB
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ATOM      1 HH31 ACE     1      10.838   8.426  -3.791  1.01  0.00            
ATOM      2  CH3 ACE     1      10.350   8.231  -2.838 12.01  0.00            
ATOM      3 HH32 ACE     1       9.344   8.649  -2.857  1.01  0.00            
ATOM      4 HH33 ACE     1      10.904   8.697  -2.027  1.01  0.00            
ATOM      5  C   ACE     1      10.301   6.739  -2.603 12.01  0.00            
ATOM      6  O   ACE     1      11.334   6.112  -2.376 16.00  0.00            
ATOM      7  N   GLY     2       9.106   6.164  -2.665 14.01  0.00            
ATOM      8  H   GLY     2       8.306   6.737  -2.894  1.01  0.00            
ATOM      9  CA  GLY     2       8.871   4.740  -2.430 12.01  0.00            
ATOM     10  HA1 GLY     2       9.753   4.160  -2.705  1.01  0.00            
ATOM     11  HA2 GLY     2       8.674   4.583  -1.370  1.01  0.00            
ATOM     12  C   GLY     2       7.685   4.198  -3.220 12.01  0.00            
ATOM     13  O   GLY     2       7.013   4.930  -3.949 16.00  0.00            
ATOM     14  N   GLU     3       7.428   2.902  -3.092 14.01  0.00            
ATOM     15  H   GLU     3       7.993   2.369  -2.436  1.01  0.00            
ATOM     16  CA  GLU     3       6.215   2.268  -3.604 12.01  0.00            
ATOM     17  HA  GLU     3       5.889   2.794  -4.503  1.01  0.00            
ATOM     18  CB  GLU     3       6.465   0.806  -4.008 12.01  0.00            
ATOM     19  HB1 GLU     3       6.685   0.202  -3.127  1.01  0.00            
ATOM     20  HB2 GLU     3       5.552   0.431  -4.473  1.01  0.00            
ATOM     21  CG  GLU     3       7.629   0.694  -5.003 12.01  0.00            
ATOM     22  HG1 GLU     3       7.622   1.578  -5.645  1.01  0.00            
ATOM     23  HG2 GLU     3       8.574   0.685  -4.456  1.01  0.00            
ATOM     24  CD  GLU     3       7.546  -0.540  -5.905 12.01  0.00            
ATOM     25  OE1 GLU     3       7.026  -1.607  -5.513 16.00  0.00            
ATOM     26  OE2 GLU     3       7.969  -0.430  -7.081 16.00  0.00            
ATOM     27  C   GLU     3       5.106   2.383  -2.557 12.01  0.00            
ATOM     28  O   GLU     3       5.271   1.941  -1.420 16.00  0.00            
ATOM     29  N   TRP     4       3.981   2.983  -2.947 14.01  0.00            
ATOM     30  H   TRP     4       3.919   3.308  -3.900  1.01  0.00            
ATOM     31  CA  TRP     4       2.780   3.125  -2.123 12.01  0.00            
ATOM     32  HA  TRP     4       2.990   2.805  -1.101  1.01  0.00            
ATOM     33  CB  TRP     4       2.331   4.592  -2.082 12.01  0.00            
ATOM     34  HB1 TRP     4       2.069   4.904  -3.094  1.01  0.00            
ATOM     35  HB2 TRP     4       1.419   4.650  -1.485  1.01  0.00            
ATOM     36  CG  TRP     4       3.306   5.592  -1.528 12.01  0.00            
ATOM     37  CD1 TRP     4       4.401   6.062  -2.170 12.01  0.00            
ATOM     38  HD1 TRP     4       4.725   5.752  -3.157  1.01  0.00            
ATOM     39  NE1 TRP     4       5.007   7.040  -1.409 14.01  0.00            
ATOM     40  HE1 TRP     4       5.772   7.624  -1.753  1.01  0.00            
ATOM     41  CE2 TRP     4       4.376   7.203  -0.196 12.01  0.00            
ATOM     42  CZ2 TRP     4       4.625   8.032   0.908 12.01  0.00            
ATOM     43  HZ2 TRP     4       5.471   8.706   0.906  1.01  0.00            
ATOM     44  CH2 TRP     4       3.778   7.953   2.027 12.01  0.00            
ATOM     45  HH2 TRP     4       3.967   8.566   2.899  1.01  0.00            
ATOM     46  CZ3 TRP     4       2.681   7.073   2.012 12.01  0.00            
ATOM     47  HZ3 TRP     4       2.036   7.011   2.882  1.01  0.00            
ATOM     48  CE3 TRP     4       2.428   6.261   0.889 12.01  0.00            
ATOM     49  HE3 TRP     4       1.584   5.587   0.899  1.01  0.00            
ATOM     50  CD2 TRP     4       3.275   6.293  -0.242 12.01  0.00            
ATOM     51  C   TRP     4       1.683   2.228  -2.701 12.01  0.00            
ATOM     52  O   TRP     4       1.447   2.250  -3.912 16.00  0.00            
ATOM     53  N   THR     5       1.031   1.435  -1.852 14.01  0.00            
ATOM     54  H   THR     5       1.263   1.488  -0.865  1.01  0.00            
ATOM     55  CA  THR     5       0.106   0.361  -2.259 12.01  0.00            
ATOM     56  HA  THR     5      -0.248   0.563  -3.269  1.01  0.00            
ATOM     57  CB  THR     5       0.810  -1.008  -2.274 12.01  0.00            
ATOM     58  HB  THR     5       0.088  -1.771  -2.567  1.01  0.00            
ATOM     59  CG2 THR     5       1.988  -1.075  -3.246 12.01  0.00            
ATOM     60 HG21 THR     5       2.794  -0.416  -2.924  1.01  0.00            
ATOM     61 HG22 THR     5       2.362  -2.098  -3.287  1.01  0.00            
ATOM     62 HG23 THR     5       1.656  -0.782  -4.243  1.01  0.00            
ATOM     63  OG1 THR     5       1.303  -1.328  -0.994 16.00  0.00            
ATOM     64  HG1 THR     5       1.741  -0.543  -0.636  1.01  0.00            
ATOM     65  C   THR     5      -1.124   0.288  -1.352 12.01  0.00            
ATOM     66  O   THR     5      -1.087   0.767  -0.215 16.00  0.00            
ATOM     67  N   TYR     6      -2.215  -0.306  -1.845 14.01  0.00            
ATOM     68  H   TYR     6      -2.174  -0.669  -2.792  1.01  0.00            
ATOM     69  CA  TYR     6      -3.488  -0.422  -1.121 12.01  0.00            
ATOM     70  HA  TYR     6      -3.288  -0.357  -0.052  1.01  0.00            
ATOM     71  CB  TYR     6      -4.396   0.758  -1.503 12.01  0.00            
ATOM     72  HB1 TYR     6      -3.866   1.688  -1.299  1.01  0.00            
ATOM     73  HB2 TYR     6      -4.588   0.722  -2.577  1.01  0.00            
ATOM     74  CG  TYR     6      -5.719   0.792  -0.757 12.01  0.00            
ATOM     75  CD1 TYR     6      -6.928   0.529  -1.431 12.01  0.00            
ATOM     76  HD1 TYR     6      -6.920   0.316  -2.491  1.01  0.00            
ATOM     77  CE1 TYR     6      -8.147   0.553  -0.726 12.01  0.00            
ATOM     78  HE1 TYR     6      -9.075   0.373  -1.245  1.01  0.00            
ATOM     79  CZ  TYR     6      -8.159   0.834   0.657 12.01  0.00            
ATOM     80  OH  TYR     6      -9.332   0.850   1.341 16.00  0.00            
ATOM     81  HH  TYR     6     -10.061   0.480   0.799  1.01  0.00            
ATOM     82  CE2 TYR     6      -6.952   1.115   1.327 12.01  0.00            
ATOM     83  HE2 TYR     6      -6.968   1.356   2.378  1.01  0.00            
ATOM     84  CD2 TYR     6      -5.737   1.085   0.619 12.01  0.00            
ATOM     85  HD2 TYR     6      -4.812   1.299   1.132  1.01  0.00            
ATOM     86  C   TYR     6      -4.211  -1.755  -1.372 12.01  0.00            
ATOM     87  O   TYR     6      -4.292  -2.238  -2.507 16.00  0.00            
ATOM     88  N   ASP     7      -4.802  -2.322  -0.322 14.01  0.00            
ATOM     89  H   ASP     7      -4.675  -1.890   0.590  1.01  0.00            
ATOM     90  CA  ASP     7      -5.760  -3.428  -0.401 12.01  0.00            
ATOM     91  HA  ASP     7      -6.003  -3.631  -1.442  1.01  0.00            
ATOM     92  CB  ASP     7      -5.150  -4.707   0.190 12.01  0.00            
ATOM     93  HB1 ASP     7      -4.314  -5.026  -0.435  1.01  0.00            
ATOM     94  HB2 ASP     7      -4.770  -4.495   1.191  1.01  0.00            
ATOM     95  CG  ASP     7      -6.181  -5.836   0.263 12.01  0.00            
ATOM     96  OD1 ASP     7      -6.932  -6.028  -0.727 16.00  0.00            
ATOM     97  OD2 ASP     7      -6.264  -6.491   1.328 16.00  0.00            
ATOM     98  C   ASP     7      -7.064  -3.059   0.313 12.01  0.00            
ATOM     99  O   ASP     7      -7.071  -2.835   1.520 16.00  0.00            
ATOM    100  N   ASP     8      -8.185  -3.050  -0.410 14.01  0.00            
ATOM    101  H   ASP     8      -8.140  -3.309  -1.390  1.01  0.00            
ATOM    102  CA  ASP     8      -9.503  -2.781   0.169 12.01  0.00            
ATOM    103  HA  ASP     8      -9.388  -1.976   0.893  1.01  0.00            
ATOM    104  CB  ASP     8     -10.466  -2.292  -0.919 12.01  0.00            
ATOM    105  HB1 ASP     8      -9.927  -1.679  -1.642  1.01  0.00            
ATOM    106  HB2 ASP     8     -10.879  -3.149  -1.455  1.01  0.00            
ATOM    107  CG  ASP     8     -11.592  -1.448  -0.318 12.01  0.00            
ATOM    108  OD1 ASP     8     -11.334  -0.323   0.173 16.00  0.00            
ATOM    109  OD2 ASP     8     -12.777  -1.842  -0.390 16.00  0.00            
ATOM    110  C   ASP     8     -10.080  -3.992   0.920 12.01  0.00            
ATOM    111  O   ASP     8     -10.905  -3.813   1.811 16.00  0.00            
ATOM    112  N   ALA     9      -9.603  -5.215   0.646 14.01  0.00            
ATOM    113  H   ALA     9      -8.870  -5.316  -0.047  1.01  0.00            
ATOM    114  CA  ALA     9     -10.028  -6.417   1.369 12.01  0.00            
ATOM    115  HA  ALA     9     -11.118  -6.461   1.333  1.01  0.00            
ATOM    116  CB  ALA     9      -9.471  -7.649   0.644 12.01  0.00            
ATOM    117  HB1 ALA     9      -9.669  -7.574  -0.424  1.01  0.00            
ATOM    118  HB2 ALA     9      -8.396  -7.724   0.794  1.01  0.00            
ATOM    119  HB3 ALA     9      -9.933  -8.556   1.031  1.01  0.00            
ATOM    120  C   ALA     9      -9.613  -6.387   2.856 12.01  0.00            
ATOM    121  O   ALA     9     -10.260  -7.028   3.690 16.00  0.00            
ATOM    122  N   THR    10      -8.580  -5.606   3.184 14.01  0.00            
ATOM    123  H   THR    10      -8.049  -5.218   2.413  1.01  0.00            
ATOM    124  CA  THR    10      -8.100  -5.275   4.540 12.01  0.00            
ATOM    125  HA  THR    10      -8.758  -5.729   5.280  1.01  0.00            
ATOM    126  CB  THR    10      -6.686  -5.843   4.760 12.01  0.00            
ATOM    127  HB  THR    10      -6.307  -5.499   5.722  1.01  0.00            
ATOM    128  CG2 THR    10      -6.669  -7.370   4.772 12.01  0.00            
ATOM    129 HG21 THR    10      -7.033  -7.766   3.825  1.01  0.00            
ATOM    130 HG22 THR    10      -5.650  -7.718   4.946  1.01  0.00            
ATOM    131 HG23 THR    10      -7.303  -7.734   5.579  1.01  0.00            
ATOM    132  OG1 THR    10      -5.811  -5.402   3.745 16.00  0.00            
ATOM    133  HG1 THR    10      -6.031  -5.865   2.911  1.01  0.00            
ATOM    134  C   THR    10      -8.115  -3.762   4.824 12.01  0.00            
ATOM    135  O   THR    10      -7.553  -3.314   5.825 16.00  0.00            
ATOM    136  N   LYS    11      -8.705  -2.965   3.918 14.01  0.00            
ATOM    137  H   LYS    11      -9.182  -3.439   3.163  1.01  0.00            
ATOM    138  CA  LYS    11      -8.709  -1.485   3.864 12.01  0.00            
ATOM    139  HA  LYS    11      -8.792  -1.219   2.813  1.01  0.00            
ATOM    140  CB  LYS    11      -9.952  -0.911   4.563 12.01  0.00            
ATOM    141  HB1 LYS    11      -9.930  -1.164   5.625  1.01  0.00            
ATOM    142  HB2 LYS    11      -9.931   0.174   4.464  1.01  0.00            
ATOM    143  CG  LYS    11     -11.245  -1.446   3.926 12.01  0.00            
ATOM    144  HG1 LYS    11     -11.168  -1.389   2.840  1.01  0.00            
ATOM    145  HG2 LYS    11     -11.374  -2.491   4.205  1.01  0.00            
ATOM    146  CD  LYS    11     -12.482  -0.666   4.382 12.01  0.00            
ATOM    147  HD1 LYS    11     -13.376  -1.240   4.132  1.01  0.00            
ATOM    148  HD2 LYS    11     -12.450  -0.557   5.467  1.01  0.00            
ATOM    149  CE  LYS    11     -12.574   0.722   3.734 12.01  0.00            
ATOM    150  HE1 LYS    11     -13.378   1.268   4.233  1.01  0.00            
ATOM    151  HE2 LYS    11     -11.644   1.272   3.900  1.01  0.00            
ATOM    152  NZ  LYS    11     -12.883   0.645   2.287 14.01  0.00            
ATOM    153  HZ1 LYS    11     -13.654   0.004   2.124  1.01  0.00            
ATOM    154  HZ2 LYS    11     -13.167   1.551   1.931  1.01  0.00            
ATOM    155  HZ3 LYS    11     -12.102   0.295   1.734  1.01  0.00            
ATOM    156  C   LYS    11      -7.392  -0.817   4.285 12.01  0.00            
ATOM    157  O   LYS    11      -7.394   0.215   4.958 16.00  0.00            
ATOM    158  N   THR    12      -6.261  -1.399   3.895 14.01  0.00            
ATOM    159  H   THR    12      -6.345  -2.175   3.245  1.01  0.00            
ATOM    160  CA  THR    12      -4.931  -1.073   4.425 12.01  0.00            
ATOM    161  HA  THR    12      -5.030  -0.325   5.212  1.01  0.00            
ATOM    162  CB  THR    12      -4.318  -2.321   5.081 12.01  0.00            
ATOM    163  HB  THR    12      -4.424  -3.180   4.419  1.01  0.00            
ATOM    164  CG2 THR    12      -2.847  -2.164   5.457 12.01  0.00            
ATOM    165 HG21 THR    12      -2.707  -1.267   6.060  1.01  0.00            
ATOM    166 HG22 THR    12      -2.523  -3.040   6.021  1.01  0.00            
ATOM    167 HG23 THR    12      -2.235  -2.102   4.558  1.01  0.00            
ATOM    168  OG1 THR    12      -4.988  -2.569   6.299 16.00  0.00            
ATOM    169  HG1 THR    12      -5.902  -2.852   6.089  1.01  0.00            
ATOM    170  C   THR    12      -4.019  -0.487   3.350 12.01  0.00            
ATOM    171  O   THR    12      -3.801  -1.099   2.303 16.00  0.00            
ATOM    172  N   PHE    13      -3.427   0.677   3.638 14.01  0.00            
ATOM    173  H   PHE    13      -3.661   1.127   4.514  1.01  0.00            
ATOM    174  CA  PHE    13      -2.294   1.215   2.875 12.01  0.00            
ATOM    175  HA  PHE    13      -2.403   0.918   1.833  1.01  0.00            
ATOM    176  CB  PHE    13      -2.277   2.752   2.916 12.01  0.00            
ATOM    177  HB1 PHE    13      -2.322   3.089   3.950  1.01  0.00            
ATOM    178  HB2 PHE    13      -1.326   3.098   2.508  1.01  0.00            
ATOM    179  CG  PHE    13      -3.389   3.419   2.130 12.01  0.00            
ATOM    180  CD1 PHE    13      -3.225   3.667   0.754 12.01  0.00            
ATOM    181  HD1 PHE    13      -2.308   3.384   0.257  1.01  0.00            
ATOM    182  CE1 PHE    13      -4.259   4.276   0.019 12.01  0.00            
ATOM    183  HE1 PHE    13      -4.136   4.462  -1.038  1.01  0.00            
ATOM    184  CZ  PHE    13      -5.459   4.634   0.658 12.01  0.00            
ATOM    185  HZ  PHE    13      -6.258   5.089   0.090  1.01  0.00            
ATOM    186  CE2 PHE    13      -5.623   4.393   2.034 12.01  0.00            
ATOM    187  HE2 PHE    13      -6.545   4.669   2.526  1.01  0.00            
ATOM    188  CD2 PHE    13      -4.588   3.788   2.769 12.01  0.00            
ATOM    189  HD2 PHE    13      -4.717   3.606   3.824  1.01  0.00            
ATOM    190  C   PHE    13      -0.969   0.634   3.392 12.01  0.00            
ATOM    191  O   PHE    13      -0.779   0.504   4.607 16.00  0.00            
ATOM    192  N   THR    14      -0.049   0.313   2.479 14.01  0.00            
ATOM    193  H   THR    14      -0.279   0.478   1.502  1.01  0.00            
ATOM    194  CA  THR    14       1.298  -0.222   2.770 12.01  0.00            
ATOM    195  HA  THR    14       1.543  -0.038   3.817  1.01  0.00            
ATOM    196  CB  THR    14       1.357  -1.744   2.529 12.01  0.00            
ATOM    197  HB  THR    14       1.241  -1.948   1.467  1.01  0.00            
ATOM    198  CG2 THR    14       2.659  -2.383   3.014 12.01  0.00            
ATOM    199 HG21 THR    14       2.818  -2.158   4.068  1.01  0.00            
ATOM    200 HG22 THR    14       2.601  -3.465   2.888  1.01  0.00            
ATOM    201 HG23 THR    14       3.501  -2.015   2.429  1.01  0.00            
ATOM    202  OG1 THR    14       0.314  -2.400   3.218 16.00  0.00            
ATOM    203  HG1 THR    14      -0.499  -2.209   2.738  1.01  0.00            
ATOM    204  C   THR    14       2.343   0.494   1.905 12.01  0.00            
ATOM    205  O   THR    14       2.086   0.769   0.730 16.00  0.00            
ATOM    206  N   VAL    15       3.519   0.798   2.465 14.01  0.00            
ATOM    207  H   VAL    15       3.684   0.517   3.423  1.01  0.00            
ATOM    208  CA  VAL    15       4.582   1.585   1.804 12.01  0.00            
ATOM    209  HA  VAL    15       4.361   1.614   0.740  1.01  0.00            
ATOM    210  CB  VAL    15       4.549   3.047   2.304 12.01  0.00            
ATOM    211  HB  VAL    15       3.525   3.406   2.189  1.01  0.00            
ATOM    212  CG1 VAL    15       4.924   3.185   3.785 12.01  0.00            
ATOM    213 HG11 VAL    15       4.265   2.574   4.402  1.01  0.00            
ATOM    214 HG12 VAL    15       5.957   2.881   3.952  1.01  0.00            
ATOM    215 HG13 VAL    15       4.809   4.225   4.091  1.01  0.00            
ATOM    216  CG2 VAL    15       5.441   3.985   1.481 12.01  0.00            
ATOM    217 HG21 VAL    15       6.495   3.756   1.632  1.01  0.00            
ATOM    218 HG22 VAL    15       5.193   3.901   0.423  1.01  0.00            
ATOM    219 HG23 VAL    15       5.262   5.015   1.792  1.01  0.00            
ATOM    220  C   VAL    15       5.965   0.932   1.946 12.01  0.00            
ATOM    221  O   VAL    15       6.221   0.197   2.903 16.00  0.00            
ATOM    222  N   THR    16       6.874   1.148   0.990 14.01  0.00            
ATOM    223  H   THR    16       6.578   1.668   0.166  1.01  0.00            
ATOM    224  CA  THR    16       8.278   0.677   1.034 12.01  0.00            
ATOM    225  HA  THR    16       8.619   0.650   2.069  1.01  0.00            
ATOM    226  CB  THR    16       8.378  -0.747   0.455 12.01  0.00            
ATOM    227  HB  THR    16       8.017  -0.747  -0.574  1.01  0.00            
ATOM    228  CG2 THR    16       9.795  -1.318   0.491 12.01  0.00            
ATOM    229 HG21 THR    16      10.196  -1.249   1.501  1.01  0.00            
ATOM    230 HG22 THR    16       9.773  -2.365   0.189  1.01  0.00            
ATOM    231 HG23 THR    16      10.440  -0.773  -0.197  1.01  0.00            
ATOM    232  OG1 THR    16       7.578  -1.621   1.223 16.00  0.00            
ATOM    233  HG1 THR    16       7.038  -1.062   1.801  1.01  0.00            
ATOM    234  C   THR    16       9.196   1.631   0.258 12.01  0.00            
ATOM    235  O   THR    16       8.873   2.010  -0.863 16.00  0.00            
ATOM    236  N   GLU    17      10.335   2.040   0.828 14.01  0.00            
ATOM    237  H   GLU    17      10.591   1.684   1.737  1.01  0.00            
ATOM    238  CA  GLU    17      11.230   3.044   0.218 12.01  0.00            
ATOM    239  HA  GLU    17      10.603   3.756  -0.319  1.01  0.00            
ATOM    240  CB  GLU    17      11.938   3.849   1.329 12.01  0.00            
ATOM    241  HB1 GLU    17      11.185   4.111   2.074  1.01  0.00            
ATOM    242  HB2 GLU    17      12.691   3.230   1.815  1.01  0.00            
ATOM    243  CG  GLU    17      12.595   5.147   0.825 12.01  0.00            
ATOM    244  HG1 GLU    17      13.464   4.897   0.214  1.01  0.00            
ATOM    245  HG2 GLU    17      11.880   5.681   0.198  1.01  0.00            
ATOM    246  CD  GLU    17      13.017   6.075   1.974 12.01  0.00            
ATOM    247  OE1 GLU    17      12.173   6.391   2.836 16.00  0.00            
ATOM    248  OE2 GLU    17      14.188   6.530   2.024 16.00  0.00            
ATOM    249  C   GLU    17      12.202   2.442  -0.821 12.01  0.00            
ATOM    250  O   GLU    17      12.613   1.277  -0.723 16.00  0.00            
ATOM    251  N   NME    18      12.581   3.245  -1.823 14.01  0.00            
ATOM    252  H   NME    18      12.202   4.185  -1.850  1.01  0.00            
ATOM    253  CH3 NME    18      13.549   2.881  -2.853 12.01  0.00            
ATOM    254 HH31 NME    18      13.108   2.162  -3.545  1.01  0.00            
ATOM    255 HH32 NME    18      14.437   2.442  -2.392  1.01  0.00            
ATOM    256 HH33 NME    18      13.850   3.773  -3.405  1.01  0.00            
END