USER  MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=6
USER  MOD reduce.3.24.130724 removed 275 hydrogens (0 hets)
USER  MOD -----------------------------------------------------------------
USER  MOD scores for adjustable sidechains, with "set" totals for H,N and Q
USER  MOD "o" means original, "f" means flipped, "180deg" is methyl default
USER  MOD "!" flags a clash with an overlap of 0.40A or greater
USER  MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip
USER  MOD Single : A   8 HIS     :     no HD1:sc=       0  X(o=0,f=0)
USER  MOD Single : A  10 GLN     :      amide:sc=  -0.279  K(o=-0.28,f=-1.3!)
USER  MOD Single : A  11 SER OG  :   rot  180:sc=       0
USER  MOD Single : A  13 SER OG  :   rot  180:sc=       0
USER  MOD Single : A  14 GLN     :      amide:sc= -0.0344  X(o=-0.034,f=-0.23)
USER  MOD Single : A  17 SER OG  :   rot  102:sc=    1.11
USER  MOD Single : A  23 GLN     :      amide:sc=-0.00283  X(o=-0.0028,f=-0.055)
USER  MOD Single : A  28 HIS     :     no HD1:sc=  -0.183  X(o=-0.18,f=-0.048)
USER  MOD Single : A  30 LYS NZ  :NH3+    180:sc=       0   (180deg=0)
USER  MOD Single : A  34 SER OG  :   rot  180:sc=       0
USER  MOD Single : A  41 THR OG1 :   rot  180:sc=       0
USER  MOD Single : A  43 THR OG1 :   rot  180:sc= -0.0896
USER  MOD Single : A  44 GLN     :      amide:sc=  -0.322  X(o=-0.32,f=-0.16)
USER  MOD Single : A  45 GLN     :      amide:sc=       0  X(o=0,f=0)
USER  MOD -----------------------------------------------------------------
ATOM     55  N   CYS A   6      -0.411   2.922  11.987  1.00  0.29           N
ATOM     56  CA  CYS A   6       0.222   1.655  11.513  1.00  0.27           C
ATOM     57  C   CYS A   6       1.745   1.762  11.598  1.00  0.27           C
ATOM     58  O   CYS A   6       2.448   0.772  11.542  1.00  0.31           O
ATOM     59  CB  CYS A   6      -0.237   1.448  10.059  1.00  0.32           C
ATOM     60  SG  CYS A   6      -0.059   2.976   9.099  1.00  0.36           S
ATOM      0  HA  CYS A   6      -0.074   0.808  12.131  1.00  0.27           H   new
ATOM      0  HB2 CYS A   6       0.350   0.654   9.598  1.00  0.32           H   new
ATOM      0  HB3 CYS A   6      -1.278   1.124  10.045  1.00  0.32           H   new
ATOM     65  N   ARG A   7       2.263   2.949  11.754  1.00  0.29           N
ATOM     66  CA  ARG A   7       3.741   3.101  11.864  1.00  0.34           C
ATOM     67  C   ARG A   7       4.234   2.335  13.094  1.00  0.39           C
ATOM     68  O   ARG A   7       5.370   1.907  13.163  1.00  0.52           O
ATOM     69  CB  ARG A   7       3.981   4.604  12.028  1.00  0.36           C
ATOM     70  CG  ARG A   7       3.801   5.299  10.676  1.00  0.48           C
ATOM     71  CD  ARG A   7       4.982   6.238  10.421  1.00  0.60           C
ATOM     72  NE  ARG A   7       4.435   7.612  10.604  1.00  0.81           N
ATOM     73  CZ  ARG A   7       3.411   8.006   9.898  1.00  0.99           C
ATOM     74  NH1 ARG A   7       3.561   8.287   8.632  1.00  1.17           N
ATOM     75  NH2 ARG A   7       2.236   8.117  10.458  1.00  1.25           N
ATOM      0  H   ARG A   7       1.730   3.817  11.810  1.00  0.29           H   new
ATOM      0  HA  ARG A   7       4.272   2.708  10.997  1.00  0.34           H   new
ATOM      0  HB2 ARG A   7       3.284   5.017  12.757  1.00  0.36           H   new
ATOM      0  HB3 ARG A   7       4.986   4.783  12.410  1.00  0.36           H   new
ATOM      0  HG2 ARG A   7       3.735   4.557   9.880  1.00  0.48           H   new
ATOM      0  HG3 ARG A   7       2.867   5.861  10.666  1.00  0.48           H   new
ATOM      0  HD2 ARG A   7       5.798   6.043  11.117  1.00  0.60           H   new
ATOM      0  HD3 ARG A   7       5.382   6.104   9.416  1.00  0.60           H   new
ATOM      0  HE  ARG A   7       4.861   8.245  11.281  1.00  0.81           H   new
ATOM      0 HH11 ARG A   7       4.478   8.198   8.195  1.00  1.17           H   new
ATOM      0 HH12 ARG A   7       2.761   8.595   8.080  1.00  1.17           H   new
ATOM      0 HH21 ARG A   7       2.119   7.896  11.447  1.00  1.25           H   new
ATOM      0 HH22 ARG A   7       1.435   8.425   9.906  1.00  1.25           H   new
ATOM     89  N   HIS A   8       3.375   2.150  14.059  1.00  0.36           N
ATOM     90  CA  HIS A   8       3.770   1.400  15.285  1.00  0.45           C
ATOM     91  C   HIS A   8       3.723  -0.104  15.001  1.00  0.39           C
ATOM     92  O   HIS A   8       4.481  -0.876  15.553  1.00  0.49           O
ATOM     93  CB  HIS A   8       2.728   1.807  16.339  1.00  0.62           C
ATOM     94  CG  HIS A   8       2.547   0.707  17.354  1.00  0.61           C
ATOM     95  ND1 HIS A   8       3.483   0.453  18.345  1.00  0.83           N
ATOM     96  CD2 HIS A   8       1.542  -0.210  17.543  1.00  0.97           C
ATOM     97  CE1 HIS A   8       3.026  -0.578  19.078  1.00  1.17           C
ATOM     98  NE2 HIS A   8       1.848  -1.021  18.632  1.00  1.23           N
ATOM      0  H   HIS A   8       2.413   2.488  14.051  1.00  0.36           H   new
ATOM      0  HA  HIS A   8       4.783   1.623  15.620  1.00  0.45           H   new
ATOM      0  HB2 HIS A   8       3.046   2.722  16.839  1.00  0.62           H   new
ATOM      0  HB3 HIS A   8       1.776   2.023  15.854  1.00  0.62           H   new
ATOM      0  HD2 HIS A   8       0.650  -0.290  16.939  1.00  0.97           H   new
ATOM      0  HE1 HIS A   8       3.549  -0.997  19.925  1.00  1.17           H   new
ATOM      0  HE2 HIS A   8       1.292  -1.789  19.008  1.00  1.23           H   new
ATOM    106  N   PHE A   9       2.840  -0.522  14.138  1.00  0.35           N
ATOM    107  CA  PHE A   9       2.742  -1.971  13.810  1.00  0.35           C
ATOM    108  C   PHE A   9       4.133  -2.533  13.500  1.00  0.42           C
ATOM    109  O   PHE A   9       4.952  -1.885  12.878  1.00  0.64           O
ATOM    110  CB  PHE A   9       1.843  -2.033  12.573  1.00  0.32           C
ATOM    111  CG  PHE A   9       0.456  -1.520  12.911  1.00  0.28           C
ATOM    112  CD1 PHE A   9       0.141  -1.128  14.220  1.00  0.35           C
ATOM    113  CD2 PHE A   9      -0.519  -1.442  11.908  1.00  0.29           C
ATOM    114  CE1 PHE A   9      -1.143  -0.661  14.522  1.00  0.38           C
ATOM    115  CE2 PHE A   9      -1.803  -0.975  12.211  1.00  0.32           C
ATOM    116  CZ  PHE A   9      -2.116  -0.585  13.519  1.00  0.35           C
ATOM      0  H   PHE A   9       2.180   0.079  13.644  1.00  0.35           H   new
ATOM      0  HA  PHE A   9       2.339  -2.561  14.634  1.00  0.35           H   new
ATOM      0  HB2 PHE A   9       2.275  -1.436  11.770  1.00  0.32           H   new
ATOM      0  HB3 PHE A   9       1.781  -3.059  12.210  1.00  0.32           H   new
ATOM      0  HD1 PHE A   9       0.890  -1.187  14.996  1.00  0.35           H   new
ATOM      0  HD2 PHE A   9      -0.279  -1.743  10.899  1.00  0.29           H   new
ATOM      0  HE1 PHE A   9      -1.383  -0.359  15.531  1.00  0.38           H   new
ATOM      0  HE2 PHE A   9      -2.553  -0.915  11.436  1.00  0.32           H   new
ATOM      0  HZ  PHE A   9      -3.107  -0.226  13.753  1.00  0.35           H   new
ATOM    126  N   GLN A  10       4.409  -3.730  13.938  1.00  0.45           N
ATOM    127  CA  GLN A  10       5.749  -4.332  13.678  1.00  0.58           C
ATOM    128  C   GLN A  10       5.818  -4.900  12.258  1.00  0.47           C
ATOM    129  O   GLN A  10       6.720  -4.598  11.502  1.00  0.66           O
ATOM    130  CB  GLN A  10       5.886  -5.452  14.710  1.00  0.77           C
ATOM    131  CG  GLN A  10       7.038  -5.129  15.665  1.00  1.29           C
ATOM    132  CD  GLN A  10       6.499  -5.013  17.091  1.00  1.78           C
ATOM    133  OE1 GLN A  10       5.364  -4.633  17.296  1.00  2.38           O
ATOM    134  NE2 GLN A  10       7.274  -5.325  18.095  1.00  2.27           N
ATOM      0  H   GLN A  10       3.764  -4.319  14.465  1.00  0.45           H   new
ATOM      0  HA  GLN A  10       6.550  -3.598  13.760  1.00  0.58           H   new
ATOM      0  HB2 GLN A  10       4.956  -5.562  15.269  1.00  0.77           H   new
ATOM      0  HB3 GLN A  10       6.071  -6.402  14.209  1.00  0.77           H   new
ATOM      0  HG2 GLN A  10       7.797  -5.910  15.614  1.00  1.29           H   new
ATOM      0  HG3 GLN A  10       7.519  -4.197  15.370  1.00  1.29           H   new
ATOM      0 HE21 GLN A  10       8.227  -5.644  17.923  1.00  2.27           H   new
ATOM      0 HE22 GLN A  10       6.926  -5.249  19.051  1.00  2.27           H   new
ATOM    143  N   SER A  11       4.876  -5.725  11.889  1.00  0.36           N
ATOM    144  CA  SER A  11       4.899  -6.313  10.518  1.00  0.41           C
ATOM    145  C   SER A  11       3.913  -5.578   9.605  1.00  0.35           C
ATOM    146  O   SER A  11       3.371  -4.551   9.961  1.00  0.42           O
ATOM    147  CB  SER A  11       4.471  -7.768  10.706  1.00  0.55           C
ATOM    148  OG  SER A  11       5.410  -8.428  11.544  1.00  1.01           O
ATOM      0  H   SER A  11       4.094  -6.017  12.475  1.00  0.36           H   new
ATOM      0  HA  SER A  11       5.881  -6.231  10.052  1.00  0.41           H   new
ATOM      0  HB2 SER A  11       3.476  -7.812  11.149  1.00  0.55           H   new
ATOM      0  HB3 SER A  11       4.412  -8.270   9.740  1.00  0.55           H   new
ATOM      0  HG  SER A  11       5.138  -9.361  11.668  1.00  1.01           H   new
ATOM    154  N   CYS A  12       3.680  -6.097   8.429  1.00  0.33           N
ATOM    155  CA  CYS A  12       2.732  -5.427   7.494  1.00  0.30           C
ATOM    156  C   CYS A  12       1.304  -5.932   7.749  1.00  0.29           C
ATOM    157  O   CYS A  12       0.338  -5.315   7.348  1.00  0.31           O
ATOM    158  CB  CYS A  12       3.253  -5.788   6.083  1.00  0.37           C
ATOM    159  SG  CYS A  12       2.095  -6.858   5.177  1.00  0.44           S
ATOM      0  H   CYS A  12       4.105  -6.955   8.076  1.00  0.33           H   new
ATOM      0  HA  CYS A  12       2.686  -4.345   7.621  1.00  0.30           H   new
ATOM      0  HB2 CYS A  12       3.421  -4.873   5.514  1.00  0.37           H   new
ATOM      0  HB3 CYS A  12       4.216  -6.290   6.171  1.00  0.37           H   new
ATOM    164  N   SER A  13       1.168  -7.048   8.412  1.00  0.32           N
ATOM    165  CA  SER A  13      -0.195  -7.585   8.688  1.00  0.34           C
ATOM    166  C   SER A  13      -1.081  -6.481   9.267  1.00  0.31           C
ATOM    167  O   SER A  13      -2.111  -6.147   8.719  1.00  0.33           O
ATOM    168  CB  SER A  13       0.018  -8.699   9.714  1.00  0.40           C
ATOM    169  OG  SER A  13       0.567  -9.837   9.063  1.00  0.95           O
ATOM      0  H   SER A  13       1.939  -7.610   8.773  1.00  0.32           H   new
ATOM      0  HA  SER A  13      -0.689  -7.953   7.789  1.00  0.34           H   new
ATOM      0  HB2 SER A  13       0.688  -8.359  10.504  1.00  0.40           H   new
ATOM      0  HB3 SER A  13      -0.928  -8.958  10.189  1.00  0.40           H   new
ATOM      0  HG  SER A  13       0.707 -10.553   9.718  1.00  0.95           H   new
ATOM    175  N   GLN A  14      -0.684  -5.913  10.371  1.00  0.30           N
ATOM    176  CA  GLN A  14      -1.498  -4.828  10.988  1.00  0.28           C
ATOM    177  C   GLN A  14      -1.525  -3.598  10.074  1.00  0.25           C
ATOM    178  O   GLN A  14      -2.519  -2.907   9.974  1.00  0.27           O
ATOM    179  CB  GLN A  14      -0.784  -4.504  12.299  1.00  0.30           C
ATOM    180  CG  GLN A  14      -1.755  -3.806  13.255  1.00  0.36           C
ATOM    181  CD  GLN A  14      -2.351  -4.834  14.218  1.00  0.90           C
ATOM    182  OE1 GLN A  14      -1.630  -5.556  14.877  1.00  1.33           O
ATOM    183  NE2 GLN A  14      -3.647  -4.931  14.329  1.00  1.39           N
ATOM      0  H   GLN A  14       0.170  -6.153  10.874  1.00  0.30           H   new
ATOM      0  HA  GLN A  14      -2.534  -5.126  11.146  1.00  0.28           H   new
ATOM      0  HB2 GLN A  14      -0.405  -5.419  12.754  1.00  0.30           H   new
ATOM      0  HB3 GLN A  14       0.077  -3.863  12.107  1.00  0.30           H   new
ATOM      0  HG2 GLN A  14      -1.235  -3.027  13.813  1.00  0.36           H   new
ATOM      0  HG3 GLN A  14      -2.549  -3.317  12.691  1.00  0.36           H   new
ATOM      0 HE21 GLN A  14      -4.253  -4.325  13.776  1.00  1.39           H   new
ATOM      0 HE22 GLN A  14      -4.054  -5.613  14.969  1.00  1.39           H   new
ATOM    192  N   CYS A  15      -0.435  -3.319   9.414  1.00  0.25           N
ATOM    193  CA  CYS A  15      -0.389  -2.130   8.515  1.00  0.25           C
ATOM    194  C   CYS A  15      -1.599  -2.110   7.578  1.00  0.25           C
ATOM    195  O   CYS A  15      -2.180  -1.074   7.325  1.00  0.31           O
ATOM    196  CB  CYS A  15       0.902  -2.292   7.712  1.00  0.28           C
ATOM    197  SG  CYS A  15       2.313  -1.805   8.735  1.00  0.33           S
ATOM      0  H   CYS A  15       0.427  -3.863   9.458  1.00  0.25           H   new
ATOM      0  HA  CYS A  15      -0.413  -1.196   9.076  1.00  0.25           H   new
ATOM      0  HB2 CYS A  15       1.014  -3.327   7.388  1.00  0.28           H   new
ATOM      0  HB3 CYS A  15       0.863  -1.678   6.812  1.00  0.28           H   new
ATOM    202  N   LEU A  16      -1.978  -3.242   7.054  1.00  0.24           N
ATOM    203  CA  LEU A  16      -3.144  -3.274   6.126  1.00  0.27           C
ATOM    204  C   LEU A  16      -4.335  -3.980   6.785  1.00  0.29           C
ATOM    205  O   LEU A  16      -5.395  -4.100   6.202  1.00  0.33           O
ATOM    206  CB  LEU A  16      -2.652  -4.045   4.900  1.00  0.30           C
ATOM    207  CG  LEU A  16      -1.713  -3.151   4.086  1.00  0.31           C
ATOM    208  CD1 LEU A  16      -0.287  -3.275   4.622  1.00  0.37           C
ATOM    209  CD2 LEU A  16      -1.727  -3.583   2.622  1.00  0.35           C
ATOM      0  H   LEU A  16      -1.533  -4.144   7.227  1.00  0.24           H   new
ATOM      0  HA  LEU A  16      -3.491  -2.275   5.860  1.00  0.27           H   new
ATOM      0  HB2 LEU A  16      -2.132  -4.951   5.210  1.00  0.30           H   new
ATOM      0  HB3 LEU A  16      -3.498  -4.357   4.288  1.00  0.30           H   new
ATOM      0  HG  LEU A  16      -2.051  -2.118   4.170  1.00  0.31           H   new
ATOM      0 HD11 LEU A  16       0.377  -2.637   4.039  1.00  0.37           H   new
ATOM      0 HD12 LEU A  16      -0.263  -2.966   5.667  1.00  0.37           H   new
ATOM      0 HD13 LEU A  16       0.043  -4.311   4.542  1.00  0.37           H   new
ATOM      0 HD21 LEU A  16      -1.057  -2.943   2.047  1.00  0.35           H   new
ATOM      0 HD22 LEU A  16      -1.395  -4.618   2.545  1.00  0.35           H   new
ATOM      0 HD23 LEU A  16      -2.739  -3.496   2.227  1.00  0.35           H   new
ATOM    221  N   SER A  17      -4.176  -4.431   8.000  1.00  0.30           N
ATOM    222  CA  SER A  17      -5.308  -5.108   8.698  1.00  0.33           C
ATOM    223  C   SER A  17      -6.059  -4.089   9.560  1.00  0.31           C
ATOM    224  O   SER A  17      -7.103  -4.373  10.114  1.00  0.34           O
ATOM    225  CB  SER A  17      -4.658  -6.182   9.569  1.00  0.36           C
ATOM    226  OG  SER A  17      -4.364  -7.320   8.770  1.00  0.47           O
ATOM      0  H   SER A  17      -3.313  -4.360   8.539  1.00  0.30           H   new
ATOM      0  HA  SER A  17      -6.030  -5.541   8.006  1.00  0.33           H   new
ATOM      0  HB2 SER A  17      -3.745  -5.796  10.022  1.00  0.36           H   new
ATOM      0  HB3 SER A  17      -5.326  -6.459  10.385  1.00  0.36           H   new
ATOM      0  HG  SER A  17      -3.408  -7.329   8.553  1.00  0.47           H   new
ATOM    232  N   ALA A  18      -5.531  -2.899   9.664  1.00  0.29           N
ATOM    233  CA  ALA A  18      -6.199  -1.842  10.475  1.00  0.30           C
ATOM    234  C   ALA A  18      -6.002  -0.484   9.793  1.00  0.30           C
ATOM    235  O   ALA A  18      -5.409   0.416  10.351  1.00  0.32           O
ATOM    236  CB  ALA A  18      -5.492  -1.872  11.830  1.00  0.34           C
ATOM      0  H   ALA A  18      -4.659  -2.613   9.218  1.00  0.29           H   new
ATOM      0  HA  ALA A  18      -7.272  -2.004  10.581  1.00  0.30           H   new
ATOM      0  HB1 ALA A  18      -5.929  -1.119  12.485  1.00  0.34           H   new
ATOM      0  HB2 ALA A  18      -5.610  -2.858  12.280  1.00  0.34           H   new
ATOM      0  HB3 ALA A  18      -4.432  -1.661  11.692  1.00  0.34           H   new
ATOM    242  N   PRO A  19      -6.504  -0.398   8.589  1.00  0.35           N
ATOM    243  CA  PRO A  19      -6.380   0.846   7.794  1.00  0.39           C
ATOM    244  C   PRO A  19      -7.302   1.980   8.296  1.00  0.38           C
ATOM    245  O   PRO A  19      -6.971   3.135   8.118  1.00  0.41           O
ATOM    246  CB  PRO A  19      -6.758   0.409   6.381  1.00  0.49           C
ATOM    247  CG  PRO A  19      -7.612  -0.806   6.552  1.00  0.50           C
ATOM    248  CD  PRO A  19      -7.226  -1.451   7.863  1.00  0.42           C
ATOM      0  HA  PRO A  19      -5.378   1.269   7.863  1.00  0.39           H   new
ATOM      0  HB2 PRO A  19      -7.299   1.198   5.858  1.00  0.49           H   new
ATOM      0  HB3 PRO A  19      -5.871   0.184   5.789  1.00  0.49           H   new
ATOM      0  HG2 PRO A  19      -8.668  -0.535   6.554  1.00  0.50           H   new
ATOM      0  HG3 PRO A  19      -7.462  -1.500   5.725  1.00  0.50           H   new
ATOM      0  HD2 PRO A  19      -8.104  -1.784   8.416  1.00  0.42           H   new
ATOM      0  HD3 PRO A  19      -6.597  -2.327   7.705  1.00  0.42           H   new
ATOM    256  N   PRO A  20      -8.428   1.651   8.897  1.00  0.41           N
ATOM    257  CA  PRO A  20      -9.335   2.720   9.380  1.00  0.46           C
ATOM    258  C   PRO A  20      -8.776   3.365  10.653  1.00  0.42           C
ATOM    259  O   PRO A  20      -9.226   4.410  11.078  1.00  0.53           O
ATOM    260  CB  PRO A  20     -10.641   1.988   9.668  1.00  0.53           C
ATOM    261  CG  PRO A  20     -10.246   0.572   9.933  1.00  0.50           C
ATOM    262  CD  PRO A  20      -8.964   0.311   9.183  1.00  0.45           C
ATOM      0  HA  PRO A  20      -9.459   3.529   8.660  1.00  0.46           H   new
ATOM      0  HB2 PRO A  20     -11.154   2.421  10.527  1.00  0.53           H   new
ATOM      0  HB3 PRO A  20     -11.325   2.054   8.822  1.00  0.53           H   new
ATOM      0  HG2 PRO A  20     -10.106   0.407  11.001  1.00  0.50           H   new
ATOM      0  HG3 PRO A  20     -11.028  -0.112   9.605  1.00  0.50           H   new
ATOM      0  HD2 PRO A  20      -8.267  -0.277   9.780  1.00  0.45           H   new
ATOM      0  HD3 PRO A  20      -9.147  -0.248   8.265  1.00  0.45           H   new
ATOM    270  N   PHE A  21      -7.798   2.751  11.265  1.00  0.34           N
ATOM    271  CA  PHE A  21      -7.216   3.335  12.510  1.00  0.35           C
ATOM    272  C   PHE A  21      -5.755   3.735  12.286  1.00  0.33           C
ATOM    273  O   PHE A  21      -5.003   3.910  13.223  1.00  0.44           O
ATOM    274  CB  PHE A  21      -7.305   2.219  13.551  1.00  0.37           C
ATOM    275  CG  PHE A  21      -8.675   1.590  13.506  1.00  0.42           C
ATOM    276  CD1 PHE A  21      -9.818   2.398  13.510  1.00  0.54           C
ATOM    277  CD2 PHE A  21      -8.803   0.197  13.456  1.00  0.48           C
ATOM    278  CE1 PHE A  21     -11.089   1.813  13.468  1.00  0.62           C
ATOM    279  CE2 PHE A  21     -10.074  -0.389  13.414  1.00  0.57           C
ATOM    280  CZ  PHE A  21     -11.217   0.419  13.419  1.00  0.61           C
ATOM      0  H   PHE A  21      -7.378   1.874  10.958  1.00  0.34           H   new
ATOM      0  HA  PHE A  21      -7.746   4.235  12.823  1.00  0.35           H   new
ATOM      0  HB2 PHE A  21      -6.542   1.465  13.357  1.00  0.37           H   new
ATOM      0  HB3 PHE A  21      -7.111   2.620  14.546  1.00  0.37           H   new
ATOM      0  HD1 PHE A  21      -9.719   3.473  13.545  1.00  0.54           H   new
ATOM      0  HD2 PHE A  21      -7.921  -0.426  13.450  1.00  0.48           H   new
ATOM      0  HE1 PHE A  21     -11.971   2.436  13.473  1.00  0.62           H   new
ATOM      0  HE2 PHE A  21     -10.172  -1.464  13.378  1.00  0.57           H   new
ATOM      0  HZ  PHE A  21     -12.198  -0.032  13.385  1.00  0.61           H   new
ATOM    290  N   VAL A  22      -5.342   3.875  11.057  1.00  0.29           N
ATOM    291  CA  VAL A  22      -3.924   4.257  10.798  1.00  0.32           C
ATOM    292  C   VAL A  22      -3.825   5.188   9.587  1.00  0.35           C
ATOM    293  O   VAL A  22      -4.815   5.691   9.094  1.00  0.47           O
ATOM    294  CB  VAL A  22      -3.208   2.936  10.516  1.00  0.34           C
ATOM    295  CG1 VAL A  22      -3.505   1.940  11.638  1.00  0.35           C
ATOM    296  CG2 VAL A  22      -3.700   2.363   9.186  1.00  0.37           C
ATOM      0  H   VAL A  22      -5.919   3.743  10.226  1.00  0.29           H   new
ATOM      0  HA  VAL A  22      -3.486   4.794  11.639  1.00  0.32           H   new
ATOM      0  HB  VAL A  22      -2.134   3.113  10.463  1.00  0.34           H   new
ATOM      0 HG11 VAL A  22      -2.993   0.999  11.434  1.00  0.35           H   new
ATOM      0 HG12 VAL A  22      -3.154   2.346  12.587  1.00  0.35           H   new
ATOM      0 HG13 VAL A  22      -4.579   1.764  11.693  1.00  0.35           H   new
ATOM      0 HG21 VAL A  22      -3.190   1.421   8.985  1.00  0.37           H   new
ATOM      0 HG22 VAL A  22      -4.775   2.189   9.240  1.00  0.37           H   new
ATOM      0 HG23 VAL A  22      -3.487   3.070   8.384  1.00  0.37           H   new
ATOM    306  N   GLN A  23      -2.631   5.423   9.107  1.00  0.32           N
ATOM    307  CA  GLN A  23      -2.458   6.323   7.929  1.00  0.37           C
ATOM    308  C   GLN A  23      -1.240   5.893   7.105  1.00  0.33           C
ATOM    309  O   GLN A  23      -1.252   5.951   5.891  1.00  0.35           O
ATOM    310  CB  GLN A  23      -2.232   7.717   8.522  1.00  0.45           C
ATOM    311  CG  GLN A  23      -1.762   8.681   7.424  1.00  0.52           C
ATOM    312  CD  GLN A  23      -2.981   9.298   6.735  1.00  0.94           C
ATOM    313  OE1 GLN A  23      -3.734  10.028   7.346  1.00  1.28           O
ATOM    314  NE2 GLN A  23      -3.209   9.030   5.478  1.00  1.29           N
ATOM      0  H   GLN A  23      -1.767   5.030   9.481  1.00  0.32           H   new
ATOM      0  HA  GLN A  23      -3.320   6.295   7.263  1.00  0.37           H   new
ATOM      0  HB2 GLN A  23      -3.155   8.085   8.971  1.00  0.45           H   new
ATOM      0  HB3 GLN A  23      -1.488   7.667   9.317  1.00  0.45           H   new
ATOM      0  HG2 GLN A  23      -1.138   9.464   7.855  1.00  0.52           H   new
ATOM      0  HG3 GLN A  23      -1.149   8.150   6.696  1.00  0.52           H   new
ATOM      0 HE21 GLN A  23      -2.576   8.417   4.964  1.00  1.29           H   new
ATOM      0 HE22 GLN A  23      -4.020   9.434   5.009  1.00  1.29           H   new
ATOM    323  N   CYS A  24      -0.183   5.478   7.749  1.00  0.31           N
ATOM    324  CA  CYS A  24       1.030   5.069   6.985  1.00  0.29           C
ATOM    325  C   CYS A  24       0.738   3.832   6.133  1.00  0.27           C
ATOM    326  O   CYS A  24      -0.302   3.213   6.239  1.00  0.31           O
ATOM    327  CB  CYS A  24       2.112   4.787   8.040  1.00  0.31           C
ATOM    328  SG  CYS A  24       1.918   3.119   8.725  1.00  0.30           S
ATOM      0  H   CYS A  24      -0.107   5.405   8.763  1.00  0.31           H   new
ATOM      0  HA  CYS A  24       1.355   5.844   6.291  1.00  0.29           H   new
ATOM      0  HB2 CYS A  24       3.100   4.889   7.591  1.00  0.31           H   new
ATOM      0  HB3 CYS A  24       2.048   5.524   8.840  1.00  0.31           H   new
ATOM    333  N   GLY A  25       1.655   3.486   5.280  1.00  0.26           N
ATOM    334  CA  GLY A  25       1.470   2.310   4.388  1.00  0.26           C
ATOM    335  C   GLY A  25       2.790   1.556   4.293  1.00  0.23           C
ATOM    336  O   GLY A  25       3.761   1.911   4.926  1.00  0.22           O
ATOM      0  H   GLY A  25       2.541   3.976   5.160  1.00  0.26           H   new
ATOM      0  HA2 GLY A  25       0.690   1.658   4.780  1.00  0.26           H   new
ATOM      0  HA3 GLY A  25       1.148   2.634   3.398  1.00  0.26           H   new
ATOM    340  N   TRP A  26       2.841   0.522   3.510  1.00  0.23           N
ATOM    341  CA  TRP A  26       4.108  -0.244   3.385  1.00  0.23           C
ATOM    342  C   TRP A  26       4.953   0.373   2.264  1.00  0.23           C
ATOM    343  O   TRP A  26       4.458   0.689   1.199  1.00  0.26           O
ATOM    344  CB  TRP A  26       3.651  -1.664   3.035  1.00  0.27           C
ATOM    345  CG  TRP A  26       4.674  -2.659   3.480  1.00  0.30           C
ATOM    346  CD1 TRP A  26       5.488  -3.362   2.658  1.00  0.40           C
ATOM    347  CD2 TRP A  26       4.999  -3.080   4.835  1.00  0.29           C
ATOM    348  NE1 TRP A  26       6.291  -4.188   3.425  1.00  0.44           N
ATOM    349  CE2 TRP A  26       6.026  -4.050   4.773  1.00  0.37           C
ATOM    350  CE3 TRP A  26       4.505  -2.717   6.098  1.00  0.29           C
ATOM    351  CZ2 TRP A  26       6.544  -4.640   5.927  1.00  0.41           C
ATOM    352  CZ3 TRP A  26       5.024  -3.308   7.262  1.00  0.34           C
ATOM    353  CH2 TRP A  26       6.041  -4.268   7.176  1.00  0.38           C
ATOM      0  H   TRP A  26       2.062   0.173   2.951  1.00  0.23           H   new
ATOM      0  HA  TRP A  26       4.724  -0.235   4.284  1.00  0.23           H   new
ATOM      0  HB2 TRP A  26       2.695  -1.875   3.514  1.00  0.27           H   new
ATOM      0  HB3 TRP A  26       3.494  -1.749   1.960  1.00  0.27           H   new
ATOM      0  HD1 TRP A  26       5.508  -3.290   1.581  1.00  0.40           H   new
ATOM      0  HE1 TRP A  26       6.993  -4.821   3.041  1.00  0.44           H   new
ATOM      0  HE3 TRP A  26       3.721  -1.978   6.175  1.00  0.29           H   new
ATOM      0  HZ2 TRP A  26       7.328  -5.379   5.855  1.00  0.41           H   new
ATOM      0  HZ3 TRP A  26       4.637  -3.021   8.229  1.00  0.34           H   new
ATOM      0  HH2 TRP A  26       6.435  -4.720   8.074  1.00  0.38           H   new
ATOM    364  N   CYS A  27       6.220   0.581   2.501  1.00  0.25           N
ATOM    365  CA  CYS A  27       7.066   1.204   1.444  1.00  0.27           C
ATOM    366  C   CYS A  27       8.375   0.431   1.262  1.00  0.31           C
ATOM    367  O   CYS A  27       9.333   0.622   1.985  1.00  0.32           O
ATOM    368  CB  CYS A  27       7.348   2.617   1.957  1.00  0.26           C
ATOM    369  SG  CYS A  27       7.253   3.797   0.586  1.00  0.33           S
ATOM      0  H   CYS A  27       6.701   0.350   3.370  1.00  0.25           H   new
ATOM      0  HA  CYS A  27       6.571   1.203   0.473  1.00  0.27           H   new
ATOM      0  HB2 CYS A  27       6.627   2.884   2.730  1.00  0.26           H   new
ATOM      0  HB3 CYS A  27       8.336   2.657   2.416  1.00  0.26           H   new
ATOM    374  N   HIS A  28       8.425  -0.418   0.275  1.00  0.36           N
ATOM    375  CA  HIS A  28       9.668  -1.199  -0.012  1.00  0.42           C
ATOM    376  C   HIS A  28      10.190  -1.992   1.201  1.00  0.42           C
ATOM    377  O   HIS A  28      11.205  -2.651   1.098  1.00  0.48           O
ATOM    378  CB  HIS A  28      10.693  -0.147  -0.426  1.00  0.46           C
ATOM    379  CG  HIS A  28      11.222  -0.476  -1.794  1.00  0.97           C
ATOM    380  ND1 HIS A  28      11.530   0.505  -2.721  1.00  1.54           N
ATOM    381  CD2 HIS A  28      11.499  -1.673  -2.408  1.00  1.59           C
ATOM    382  CE1 HIS A  28      11.972  -0.111  -3.832  1.00  2.07           C
ATOM    383  NE2 HIS A  28      11.973  -1.439  -3.696  1.00  2.11           N
ATOM      0  H   HIS A  28       7.647  -0.609  -0.357  1.00  0.36           H   new
ATOM      0  HA  HIS A  28       9.474  -1.951  -0.777  1.00  0.42           H   new
ATOM      0  HB2 HIS A  28      10.234   0.842  -0.430  1.00  0.46           H   new
ATOM      0  HB3 HIS A  28      11.510  -0.117   0.294  1.00  0.46           H   new
ATOM      0  HD2 HIS A  28      11.369  -2.647  -1.960  1.00  1.59           H   new
ATOM      0  HE1 HIS A  28      12.288   0.406  -4.726  1.00  2.07           H   new
ATOM      0  HE2 HIS A  28      12.259  -2.133  -4.387  1.00  2.11           H   new
ATOM    391  N   ASP A  29       9.534  -1.966   2.338  1.00  0.37           N
ATOM    392  CA  ASP A  29      10.062  -2.758   3.497  1.00  0.40           C
ATOM    393  C   ASP A  29       9.326  -2.420   4.803  1.00  0.36           C
ATOM    394  O   ASP A  29       8.604  -3.235   5.340  1.00  0.46           O
ATOM    395  CB  ASP A  29      11.550  -2.388   3.619  1.00  0.47           C
ATOM    396  CG  ASP A  29      11.757  -0.907   3.294  1.00  0.57           C
ATOM    397  OD1 ASP A  29      10.920  -0.112   3.692  1.00  0.73           O
ATOM    398  OD2 ASP A  29      12.748  -0.594   2.656  1.00  0.68           O
ATOM      0  H   ASP A  29       8.675  -1.444   2.513  1.00  0.37           H   new
ATOM      0  HA  ASP A  29       9.915  -3.825   3.328  1.00  0.40           H   new
ATOM      0  HB2 ASP A  29      11.903  -2.599   4.629  1.00  0.47           H   new
ATOM      0  HB3 ASP A  29      12.141  -3.002   2.940  1.00  0.47           H   new
ATOM    403  N   LYS A  30       9.524  -1.244   5.337  1.00  0.32           N
ATOM    404  CA  LYS A  30       8.856  -0.889   6.626  1.00  0.31           C
ATOM    405  C   LYS A  30       7.499  -0.227   6.388  1.00  0.27           C
ATOM    406  O   LYS A  30       7.104   0.033   5.268  1.00  0.30           O
ATOM    407  CB  LYS A  30       9.816   0.089   7.306  1.00  0.35           C
ATOM    408  CG  LYS A  30       9.569   0.088   8.816  1.00  0.40           C
ATOM    409  CD  LYS A  30      10.765   0.730   9.521  1.00  0.49           C
ATOM    410  CE  LYS A  30      10.497   2.224   9.707  1.00  0.94           C
ATOM    411  NZ  LYS A  30       9.858   2.332  11.048  1.00  1.39           N
ATOM      0  H   LYS A  30      10.117  -0.516   4.939  1.00  0.32           H   new
ATOM      0  HA  LYS A  30       8.658  -1.772   7.233  1.00  0.31           H   new
ATOM      0  HB2 LYS A  30      10.848  -0.194   7.096  1.00  0.35           H   new
ATOM      0  HB3 LYS A  30       9.673   1.092   6.905  1.00  0.35           H   new
ATOM      0  HG2 LYS A  30       8.657   0.638   9.048  1.00  0.40           H   new
ATOM      0  HG3 LYS A  30       9.426  -0.932   9.173  1.00  0.40           H   new
ATOM      0  HD2 LYS A  30      10.930   0.255  10.488  1.00  0.49           H   new
ATOM      0  HD3 LYS A  30      11.671   0.581   8.934  1.00  0.49           H   new
ATOM      0  HE2 LYS A  30      11.421   2.800   9.662  1.00  0.94           H   new
ATOM      0  HE3 LYS A  30       9.843   2.609   8.925  1.00  0.94           H   new
ATOM      0  HZ1 LYS A  30       9.643   3.329  11.251  1.00  1.39           H   new
ATOM      0  HZ2 LYS A  30       8.978   1.778  11.059  1.00  1.39           H   new
ATOM      0  HZ3 LYS A  30      10.507   1.964  11.772  1.00  1.39           H   new
ATOM    425  N   CYS A  31       6.781   0.044   7.446  1.00  0.26           N
ATOM    426  CA  CYS A  31       5.444   0.685   7.302  1.00  0.25           C
ATOM    427  C   CYS A  31       5.566   2.207   7.419  1.00  0.25           C
ATOM    428  O   CYS A  31       5.728   2.749   8.494  1.00  0.29           O
ATOM    429  CB  CYS A  31       4.622   0.120   8.461  1.00  0.29           C
ATOM    430  SG  CYS A  31       2.890  -0.031   7.960  1.00  0.38           S
ATOM      0  H   CYS A  31       7.065  -0.152   8.406  1.00  0.26           H   new
ATOM      0  HA  CYS A  31       4.987   0.483   6.333  1.00  0.25           H   new
ATOM      0  HB2 CYS A  31       5.012  -0.854   8.756  1.00  0.29           H   new
ATOM      0  HB3 CYS A  31       4.704   0.772   9.330  1.00  0.29           H   new
ATOM    435  N   VAL A  32       5.482   2.895   6.316  1.00  0.24           N
ATOM    436  CA  VAL A  32       5.584   4.381   6.341  1.00  0.25           C
ATOM    437  C   VAL A  32       4.716   4.971   5.226  1.00  0.25           C
ATOM    438  O   VAL A  32       4.209   4.256   4.384  1.00  0.28           O
ATOM    439  CB  VAL A  32       7.059   4.678   6.079  1.00  0.26           C
ATOM    440  CG1 VAL A  32       7.930   3.827   7.006  1.00  0.31           C
ATOM    441  CG2 VAL A  32       7.386   4.347   4.620  1.00  0.26           C
ATOM      0  H   VAL A  32       5.346   2.489   5.390  1.00  0.24           H   new
ATOM      0  HA  VAL A  32       5.244   4.811   7.283  1.00  0.25           H   new
ATOM      0  HB  VAL A  32       7.259   5.732   6.270  1.00  0.26           H   new
ATOM      0 HG11 VAL A  32       8.982   4.042   6.816  1.00  0.31           H   new
ATOM      0 HG12 VAL A  32       7.694   4.061   8.044  1.00  0.31           H   new
ATOM      0 HG13 VAL A  32       7.736   2.771   6.819  1.00  0.31           H   new
ATOM      0 HG21 VAL A  32       8.438   4.557   4.426  1.00  0.26           H   new
ATOM      0 HG22 VAL A  32       7.186   3.292   4.433  1.00  0.26           H   new
ATOM      0 HG23 VAL A  32       6.767   4.956   3.961  1.00  0.26           H   new
ATOM    451  N   ARG A  33       4.543   6.263   5.201  1.00  0.27           N
ATOM    452  CA  ARG A  33       3.711   6.873   4.125  1.00  0.27           C
ATOM    453  C   ARG A  33       4.590   7.718   3.196  1.00  0.27           C
ATOM    454  O   ARG A  33       5.768   7.912   3.438  1.00  0.30           O
ATOM    455  CB  ARG A  33       2.677   7.739   4.852  1.00  0.34           C
ATOM    456  CG  ARG A  33       1.414   7.867   3.994  1.00  0.41           C
ATOM    457  CD  ARG A  33       1.115   9.348   3.748  1.00  0.54           C
ATOM    458  NE  ARG A  33      -0.322   9.396   3.354  1.00  0.49           N
ATOM    459  CZ  ARG A  33      -0.650   9.559   2.101  1.00  0.60           C
ATOM    460  NH1 ARG A  33      -0.143   8.780   1.187  1.00  0.61           N
ATOM    461  NH2 ARG A  33      -1.486  10.504   1.763  1.00  0.88           N
ATOM      0  H   ARG A  33       4.938   6.920   5.874  1.00  0.27           H   new
ATOM      0  HA  ARG A  33       3.227   6.123   3.499  1.00  0.27           H   new
ATOM      0  HB2 ARG A  33       2.430   7.294   5.816  1.00  0.34           H   new
ATOM      0  HB3 ARG A  33       3.093   8.726   5.054  1.00  0.34           H   new
ATOM      0  HG2 ARG A  33       1.552   7.350   3.044  1.00  0.41           H   new
ATOM      0  HG3 ARG A  33       0.571   7.393   4.496  1.00  0.41           H   new
ATOM      0  HD2 ARG A  33       1.298   9.941   4.644  1.00  0.54           H   new
ATOM      0  HD3 ARG A  33       1.753   9.753   2.962  1.00  0.54           H   new
ATOM      0  HE  ARG A  33      -1.049   9.301   4.063  1.00  0.49           H   new
ATOM      0 HH11 ARG A  33       0.510   8.043   1.451  1.00  0.61           H   new
ATOM      0 HH12 ARG A  33      -0.400   8.908   0.208  1.00  0.61           H   new
ATOM      0 HH21 ARG A  33      -1.882  11.114   2.478  1.00  0.88           H   new
ATOM      0 HH22 ARG A  33      -1.743  10.632   0.784  1.00  0.88           H   new
ATOM    475  N   SER A  34       4.031   8.210   2.127  1.00  0.29           N
ATOM    476  CA  SER A  34       4.831   9.030   1.168  1.00  0.35           C
ATOM    477  C   SER A  34       5.709  10.039   1.913  1.00  0.36           C
ATOM    478  O   SER A  34       6.823  10.317   1.517  1.00  0.45           O
ATOM    479  CB  SER A  34       3.797   9.756   0.310  1.00  0.43           C
ATOM    480  OG  SER A  34       3.676   9.093  -0.941  1.00  0.95           O
ATOM      0  H   SER A  34       3.052   8.081   1.873  1.00  0.29           H   new
ATOM      0  HA  SER A  34       5.504   8.414   0.572  1.00  0.35           H   new
ATOM      0  HB2 SER A  34       2.834   9.775   0.819  1.00  0.43           H   new
ATOM      0  HB3 SER A  34       4.097  10.793   0.158  1.00  0.43           H   new
ATOM      0  HG  SER A  34       3.012   9.556  -1.493  1.00  0.95           H   new
ATOM    486  N   GLU A  35       5.214  10.598   2.983  1.00  0.38           N
ATOM    487  CA  GLU A  35       6.020  11.597   3.742  1.00  0.44           C
ATOM    488  C   GLU A  35       7.259  10.941   4.357  1.00  0.40           C
ATOM    489  O   GLU A  35       8.178  11.611   4.787  1.00  0.52           O
ATOM    490  CB  GLU A  35       5.084  12.107   4.838  1.00  0.52           C
ATOM    491  CG  GLU A  35       4.517  13.466   4.428  1.00  1.03           C
ATOM    492  CD  GLU A  35       3.228  13.740   5.205  1.00  1.41           C
ATOM    493  OE1 GLU A  35       3.204  13.455   6.392  1.00  1.62           O
ATOM    494  OE2 GLU A  35       2.288  14.228   4.600  1.00  1.93           O
ATOM      0  H   GLU A  35       4.288  10.407   3.365  1.00  0.38           H   new
ATOM      0  HA  GLU A  35       6.381  12.401   3.101  1.00  0.44           H   new
ATOM      0  HB2 GLU A  35       4.274  11.396   5.000  1.00  0.52           H   new
ATOM      0  HB3 GLU A  35       5.624  12.195   5.781  1.00  0.52           H   new
ATOM      0  HG2 GLU A  35       5.247  14.251   4.627  1.00  1.03           H   new
ATOM      0  HG3 GLU A  35       4.318  13.480   3.356  1.00  1.03           H   new
ATOM    501  N   GLU A  36       7.298   9.638   4.406  1.00  0.37           N
ATOM    502  CA  GLU A  36       8.483   8.957   4.999  1.00  0.42           C
ATOM    503  C   GLU A  36       9.175   8.076   3.954  1.00  0.37           C
ATOM    504  O   GLU A  36      10.283   7.619   4.152  1.00  0.47           O
ATOM    505  CB  GLU A  36       7.924   8.108   6.140  1.00  0.55           C
ATOM    506  CG  GLU A  36       8.154   8.831   7.470  1.00  0.99           C
ATOM    507  CD  GLU A  36       8.180   7.813   8.612  1.00  1.40           C
ATOM    508  OE1 GLU A  36       7.841   6.666   8.366  1.00  1.68           O
ATOM    509  OE2 GLU A  36       8.541   8.195   9.713  1.00  1.96           O
ATOM      0  H   GLU A  36       6.564   9.018   4.063  1.00  0.37           H   new
ATOM      0  HA  GLU A  36       9.231   9.667   5.351  1.00  0.42           H   new
ATOM      0  HB2 GLU A  36       6.859   7.931   5.989  1.00  0.55           H   new
ATOM      0  HB3 GLU A  36       8.410   7.133   6.155  1.00  0.55           H   new
ATOM      0  HG2 GLU A  36       9.095   9.381   7.438  1.00  0.99           H   new
ATOM      0  HG3 GLU A  36       7.363   9.562   7.639  1.00  0.99           H   new
ATOM    516  N   CYS A  37       8.536   7.834   2.842  1.00  0.37           N
ATOM    517  CA  CYS A  37       9.171   6.984   1.794  1.00  0.34           C
ATOM    518  C   CYS A  37      10.335   7.737   1.139  1.00  0.38           C
ATOM    519  O   CYS A  37      10.249   8.918   0.872  1.00  0.59           O
ATOM    520  CB  CYS A  37       8.066   6.711   0.772  1.00  0.34           C
ATOM    521  SG  CYS A  37       6.857   5.565   1.483  1.00  0.35           S
ATOM      0  H   CYS A  37       7.606   8.186   2.614  1.00  0.37           H   new
ATOM      0  HA  CYS A  37       9.578   6.060   2.205  1.00  0.34           H   new
ATOM      0  HB2 CYS A  37       7.577   7.644   0.491  1.00  0.34           H   new
ATOM      0  HB3 CYS A  37       8.493   6.288  -0.137  1.00  0.34           H   new
ATOM    563  N   THR A  41       7.271   7.438  -3.755  1.00  0.48           N
ATOM    564  CA  THR A  41       6.524   6.175  -4.015  1.00  0.45           C
ATOM    565  C   THR A  41       6.001   5.593  -2.699  1.00  0.41           C
ATOM    566  O   THR A  41       6.639   5.687  -1.669  1.00  0.54           O
ATOM    567  CB  THR A  41       7.545   5.232  -4.651  1.00  0.51           C
ATOM    568  OG1 THR A  41       6.868   4.117  -5.212  1.00  0.60           O
ATOM    569  CG2 THR A  41       8.528   4.750  -3.585  1.00  0.59           C
ATOM      0  HA  THR A  41       5.660   6.331  -4.660  1.00  0.45           H   new
ATOM      0  HB  THR A  41       8.091   5.759  -5.434  1.00  0.51           H   new
ATOM      0  HG1 THR A  41       7.520   3.511  -5.622  1.00  0.60           H   new
ATOM      0 HG21 THR A  41       9.256   4.078  -4.039  1.00  0.59           H   new
ATOM      0 HG22 THR A  41       9.045   5.607  -3.153  1.00  0.59           H   new
ATOM      0 HG23 THR A  41       7.985   4.221  -2.802  1.00  0.59           H   new
ATOM    577  N   TRP A  42       4.842   4.998  -2.728  1.00  0.35           N
ATOM    578  CA  TRP A  42       4.265   4.410  -1.484  1.00  0.32           C
ATOM    579  C   TRP A  42       3.381   3.212  -1.846  1.00  0.33           C
ATOM    580  O   TRP A  42       2.633   3.259  -2.802  1.00  0.38           O
ATOM    581  CB  TRP A  42       3.433   5.544  -0.883  1.00  0.33           C
ATOM    582  CG  TRP A  42       2.671   5.051   0.302  1.00  0.31           C
ATOM    583  CD1 TRP A  42       3.183   4.879   1.539  1.00  0.30           C
ATOM    584  CD2 TRP A  42       1.267   4.674   0.381  1.00  0.33           C
ATOM    585  NE1 TRP A  42       2.182   4.424   2.377  1.00  0.30           N
ATOM    586  CE2 TRP A  42       0.981   4.277   1.708  1.00  0.32           C
ATOM    587  CE3 TRP A  42       0.225   4.637  -0.564  1.00  0.40           C
ATOM    588  CZ2 TRP A  42      -0.299   3.861   2.084  1.00  0.34           C
ATOM    589  CZ3 TRP A  42      -1.061   4.219  -0.189  1.00  0.44           C
ATOM    590  CH2 TRP A  42      -1.322   3.831   1.132  1.00  0.40           C
ATOM      0  H   TRP A  42       4.266   4.892  -3.563  1.00  0.35           H   new
ATOM      0  HA  TRP A  42       5.020   4.046  -0.787  1.00  0.32           H   new
ATOM      0  HB2 TRP A  42       4.085   6.367  -0.589  1.00  0.33           H   new
ATOM      0  HB3 TRP A  42       2.743   5.935  -1.631  1.00  0.33           H   new
ATOM      0  HD1 TRP A  42       4.207   5.066   1.827  1.00  0.30           H   new
ATOM      0  HE1 TRP A  42       2.313   4.221   3.368  1.00  0.30           H   new
ATOM      0  HE3 TRP A  42       0.416   4.932  -1.585  1.00  0.40           H   new
ATOM      0  HZ2 TRP A  42      -0.497   3.565   3.104  1.00  0.34           H   new
ATOM      0  HZ3 TRP A  42      -1.854   4.196  -0.922  1.00  0.44           H   new
ATOM      0  HH2 TRP A  42      -2.313   3.509   1.414  1.00  0.40           H   new
ATOM    601  N   THR A  43       3.457   2.137  -1.105  1.00  0.30           N
ATOM    602  CA  THR A  43       2.608   0.959  -1.447  1.00  0.33           C
ATOM    603  C   THR A  43       1.941   0.385  -0.196  1.00  0.30           C
ATOM    604  O   THR A  43       2.175   0.821   0.915  1.00  0.30           O
ATOM    605  CB  THR A  43       3.565  -0.064  -2.068  1.00  0.36           C
ATOM    606  OG1 THR A  43       2.816  -1.161  -2.570  1.00  0.44           O
ATOM    607  CG2 THR A  43       4.549  -0.562  -1.011  1.00  0.34           C
ATOM      0  H   THR A  43       4.060   2.024  -0.290  1.00  0.30           H   new
ATOM      0  HA  THR A  43       1.802   1.228  -2.130  1.00  0.33           H   new
ATOM      0  HB  THR A  43       4.119   0.406  -2.880  1.00  0.36           H   new
ATOM      0  HG1 THR A  43       3.425  -1.817  -2.970  1.00  0.44           H   new
ATOM      0 HG21 THR A  43       5.227  -1.289  -1.459  1.00  0.34           H   new
ATOM      0 HG22 THR A  43       5.124   0.279  -0.624  1.00  0.34           H   new
ATOM      0 HG23 THR A  43       4.000  -1.032  -0.195  1.00  0.34           H   new
ATOM    615  N   GLN A  44       1.103  -0.591  -0.373  1.00  0.29           N
ATOM    616  CA  GLN A  44       0.414  -1.202   0.793  1.00  0.27           C
ATOM    617  C   GLN A  44       0.215  -2.696   0.542  1.00  0.25           C
ATOM    618  O   GLN A  44      -0.873  -3.150   0.246  1.00  0.29           O
ATOM    619  CB  GLN A  44      -0.929  -0.475   0.892  1.00  0.33           C
ATOM    620  CG  GLN A  44      -1.563  -0.376  -0.495  1.00  0.41           C
ATOM    621  CD  GLN A  44      -2.918  -1.084  -0.489  1.00  0.84           C
ATOM    622  OE1 GLN A  44      -3.207  -1.874  -1.365  1.00  1.63           O
ATOM    623  NE2 GLN A  44      -3.765  -0.836   0.471  1.00  0.77           N
ATOM      0  H   GLN A  44       0.864  -0.995  -1.279  1.00  0.29           H   new
ATOM      0  HA  GLN A  44       0.983  -1.106   1.718  1.00  0.27           H   new
ATOM      0  HB2 GLN A  44      -1.594  -1.010   1.569  1.00  0.33           H   new
ATOM      0  HB3 GLN A  44      -0.784   0.522   1.309  1.00  0.33           H   new
ATOM      0  HG2 GLN A  44      -1.689   0.670  -0.775  1.00  0.41           H   new
ATOM      0  HG3 GLN A  44      -0.908  -0.829  -1.239  1.00  0.41           H   new
ATOM      0 HE21 GLN A  44      -3.522  -0.173   1.207  1.00  0.77           H   new
ATOM      0 HE22 GLN A  44      -4.670  -1.306   0.486  1.00  0.77           H   new
ATOM    632  N   GLN A  45       1.263  -3.464   0.654  1.00  0.25           N
ATOM    633  CA  GLN A  45       1.143  -4.929   0.422  1.00  0.28           C
ATOM    634  C   GLN A  45       0.642  -5.624   1.690  1.00  0.27           C
ATOM    635  O   GLN A  45       1.166  -5.427   2.769  1.00  0.30           O
ATOM    636  CB  GLN A  45       2.559  -5.391   0.076  1.00  0.37           C
ATOM    637  CG  GLN A  45       2.502  -6.374  -1.094  1.00  0.95           C
ATOM    638  CD  GLN A  45       3.349  -7.606  -0.768  1.00  1.73           C
ATOM    639  OE1 GLN A  45       4.535  -7.496  -0.528  1.00  2.52           O
ATOM    640  NE2 GLN A  45       2.784  -8.782  -0.749  1.00  2.10           N
ATOM      0  H   GLN A  45       2.199  -3.139   0.897  1.00  0.25           H   new
ATOM      0  HA  GLN A  45       0.433  -5.167  -0.370  1.00  0.28           H   new
ATOM      0  HB2 GLN A  45       3.179  -4.534  -0.185  1.00  0.37           H   new
ATOM      0  HB3 GLN A  45       3.020  -5.866   0.942  1.00  0.37           H   new
ATOM      0  HG2 GLN A  45       1.470  -6.669  -1.285  1.00  0.95           H   new
ATOM      0  HG3 GLN A  45       2.870  -5.897  -2.002  1.00  0.95           H   new
ATOM      0 HE21 GLN A  45       1.788  -8.873  -0.951  1.00  2.10           H   new
ATOM      0 HE22 GLN A  45       3.338  -9.611  -0.532  1.00  2.10           H   new
ATOM    649  N   ILE A  46      -0.376  -6.429   1.567  1.00  0.34           N
ATOM    650  CA  ILE A  46      -0.923  -7.136   2.760  1.00  0.44           C
ATOM    651  C   ILE A  46      -0.211  -8.477   2.953  1.00  0.50           C
ATOM    652  O   ILE A  46       0.047  -9.197   2.009  1.00  0.60           O
ATOM    653  CB  ILE A  46      -2.403  -7.362   2.442  1.00  0.58           C
ATOM    654  CG1 ILE A  46      -3.027  -8.262   3.512  1.00  0.72           C
ATOM    655  CG2 ILE A  46      -2.536  -8.039   1.076  1.00  0.68           C
ATOM    656  CD1 ILE A  46      -2.855  -7.617   4.888  1.00  1.04           C
ATOM      0  H   ILE A  46      -0.855  -6.629   0.689  1.00  0.34           H   new
ATOM      0  HA  ILE A  46      -0.783  -6.564   3.677  1.00  0.44           H   new
ATOM      0  HB  ILE A  46      -2.917  -6.401   2.427  1.00  0.58           H   new
ATOM      0 HG12 ILE A  46      -4.085  -8.415   3.301  1.00  0.72           H   new
ATOM      0 HG13 ILE A  46      -2.553  -9.244   3.497  1.00  0.72           H   new
ATOM      0 HG21 ILE A  46      -3.590  -8.199   0.851  1.00  0.68           H   new
ATOM      0 HG22 ILE A  46      -2.094  -7.402   0.310  1.00  0.68           H   new
ATOM      0 HG23 ILE A  46      -2.019  -8.998   1.093  1.00  0.68           H   new
ATOM      0 HD11 ILE A  46      -3.300  -8.259   5.649  1.00  1.04           H   new
ATOM      0 HD12 ILE A  46      -1.794  -7.486   5.099  1.00  1.04           H   new
ATOM      0 HD13 ILE A  46      -3.349  -6.645   4.899  1.00  1.04           H   new
ATOM    668  N   CYS A  47       0.111  -8.815   4.170  1.00  0.54           N
ATOM    669  CA  CYS A  47       0.808 -10.107   4.426  1.00  0.65           C
ATOM    670  C   CYS A  47      -0.212 -11.194   4.772  1.00  0.91           C
ATOM    671  O   CYS A  47      -1.337 -10.912   5.131  1.00  1.20           O
ATOM    672  CB  CYS A  47       1.727  -9.830   5.614  1.00  0.66           C
ATOM    673  SG  CYS A  47       3.014  -8.655   5.123  1.00  0.82           S
ATOM      0  H   CYS A  47      -0.078  -8.252   4.999  1.00  0.54           H   new
ATOM      0  HA  CYS A  47       1.364 -10.460   3.557  1.00  0.65           H   new
ATOM      0  HB2 CYS A  47       1.151  -9.427   6.447  1.00  0.66           H   new
ATOM      0  HB3 CYS A  47       2.181 -10.759   5.960  1.00  0.66           H   new