USER  MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=8
USER  MOD reduce.3.24.130724 removed 137 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 Set 1.1: A  23 CYS SG  :   rot   32:sc=    1.27
USER  MOD Set 1.2: A  32 CYS SG  :   rot  116:sc=   -1.39
USER  MOD Set 1.3: A  38 CYS SG  :   rot  152:sc=   -0.82
USER  MOD Set 1.4: A  40 GLN     :      amide:sc=   -1.33! C(o=-14!,f=-15!)
USER  MOD Set 1.5: A  42 HIS     :FLIP no HD1:sc=   -11.7! C(o=-15!,f=-14!)
USER  MOD Single : A  25 ASN     :FLIP  amide:sc=   -1.23! C(o=-2.2!,f=-1.2!)
USER  MOD Single : A  27 SER OG  :   rot  180:sc=       0
USER  MOD Single : A  29 TYR OH  :   rot  180:sc=       0
USER  MOD Single : A  37 GLN     :      amide:sc=  -0.151  K(o=-0.15,f=-1.8!)
USER  MOD Single : A  41 SER OG  :   rot  180:sc=       0
USER  MOD -----------------------------------------------------------------
ATOM    270  N   ILE A  22       7.792   2.504  -7.163  1.00  0.00           N
ATOM    271  CA  ILE A  22       7.370   1.216  -7.698  1.00  0.00           C
ATOM    272  C   ILE A  22       6.693   0.370  -6.624  1.00  0.00           C
ATOM    273  O   ILE A  22       7.050   0.438  -5.448  1.00  0.00           O
ATOM    274  CB  ILE A  22       8.560   0.430  -8.279  1.00  0.00           C
ATOM    275  CG1 ILE A  22       9.001   1.042  -9.610  1.00  0.00           C
ATOM    276  CG2 ILE A  22       8.190  -1.035  -8.460  1.00  0.00           C
ATOM    277  CD1 ILE A  22       9.785   2.326  -9.455  1.00  0.00           C
ATOM      0  HA  ILE A  22       6.658   1.424  -8.497  1.00  0.00           H   new
ATOM      0  HB  ILE A  22       9.393   0.490  -7.579  1.00  0.00           H   new
ATOM      0 HG12 ILE A  22       9.610   0.317 -10.150  1.00  0.00           H   new
ATOM      0 HG13 ILE A  22       8.120   1.236 -10.221  1.00  0.00           H   new
ATOM      0 HG21 ILE A  22       9.041  -1.577  -8.871  1.00  0.00           H   new
ATOM      0 HG22 ILE A  22       7.919  -1.464  -7.495  1.00  0.00           H   new
ATOM      0 HG23 ILE A  22       7.344  -1.115  -9.143  1.00  0.00           H   new
ATOM      0 HD11 ILE A  22      10.064   2.703 -10.439  1.00  0.00           H   new
ATOM      0 HD12 ILE A  22       9.171   3.067  -8.943  1.00  0.00           H   new
ATOM      0 HD13 ILE A  22      10.685   2.134  -8.871  1.00  0.00           H   new
ATOM    289  N   CYS A  23       5.715  -0.429  -7.038  1.00  0.00           N
ATOM    290  CA  CYS A  23       4.988  -1.290  -6.113  1.00  0.00           C
ATOM    291  C   CYS A  23       5.915  -2.336  -5.501  1.00  0.00           C
ATOM    292  O   CYS A  23       7.098  -2.401  -5.832  1.00  0.00           O
ATOM    293  CB  CYS A  23       3.826  -1.980  -6.832  1.00  0.00           C
ATOM    294  SG  CYS A  23       2.401  -2.348  -5.759  1.00  0.00           S
ATOM      0  H   CYS A  23       5.408  -0.498  -8.008  1.00  0.00           H   new
ATOM      0  HA  CYS A  23       4.592  -0.667  -5.311  1.00  0.00           H   new
ATOM      0  HB2 CYS A  23       3.494  -1.346  -7.654  1.00  0.00           H   new
ATOM      0  HB3 CYS A  23       4.186  -2.910  -7.272  1.00  0.00           H   new
ATOM      0  HG  CYS A  23       2.310  -1.441  -4.832  1.00  0.00           H   new
ATOM    299  N   ASP A  24       5.368  -3.152  -4.606  1.00  0.00           N
ATOM    300  CA  ASP A  24       6.144  -4.196  -3.948  1.00  0.00           C
ATOM    301  C   ASP A  24       5.770  -5.573  -4.486  1.00  0.00           C
ATOM    302  O   ASP A  24       6.624  -6.445  -4.635  1.00  0.00           O
ATOM    303  CB  ASP A  24       5.923  -4.148  -2.435  1.00  0.00           C
ATOM    304  CG  ASP A  24       6.900  -3.224  -1.735  1.00  0.00           C
ATOM    305  OD1 ASP A  24       7.140  -2.114  -2.253  1.00  0.00           O
ATOM    306  OD2 ASP A  24       7.426  -3.612  -0.671  1.00  0.00           O
ATOM      0  H   ASP A  24       4.390  -3.110  -4.320  1.00  0.00           H   new
ATOM      0  HA  ASP A  24       7.198  -4.018  -4.159  1.00  0.00           H   new
ATOM      0  HB2 ASP A  24       4.905  -3.818  -2.230  1.00  0.00           H   new
ATOM      0  HB3 ASP A  24       6.021  -5.153  -2.025  1.00  0.00           H   new
ATOM    311  N   ASN A  25       4.486  -5.760  -4.776  1.00  0.00           N
ATOM    312  CA  ASN A  25       3.998  -7.032  -5.296  1.00  0.00           C
ATOM    313  C   ASN A  25       4.302  -7.163  -6.786  1.00  0.00           C
ATOM    314  O   ASN A  25       5.094  -8.011  -7.196  1.00  0.00           O
ATOM    315  CB  ASN A  25       2.492  -7.161  -5.058  1.00  0.00           C
ATOM    316  CG  ASN A  25       2.152  -7.339  -3.591  1.00  0.00           C
ATOM    317  OD1 ASN A  25       0.912  -7.032  -3.230  1.00  0.00           O   flip
ATOM    318  ND2 ASN A  25       2.994  -7.749  -2.792  1.00  0.00           N   flip
ATOM      0  H   ASN A  25       3.766  -5.047  -4.660  1.00  0.00           H   new
ATOM      0  HA  ASN A  25       4.512  -7.834  -4.766  1.00  0.00           H   new
ATOM      0  HB2 ASN A  25       1.989  -6.272  -5.440  1.00  0.00           H   new
ATOM      0  HB3 ASN A  25       2.109  -8.011  -5.623  1.00  0.00           H   new
ATOM      0 HD21 ASN A  25       3.936  -7.973  -3.114  1.00  0.00           H   new
ATOM      0 HD22 ASN A  25       2.750  -7.865  -1.808  1.00  0.00           H   new
ATOM    325  N   PHE A  26       3.666  -6.317  -7.590  1.00  0.00           N
ATOM    326  CA  PHE A  26       3.867  -6.338  -9.034  1.00  0.00           C
ATOM    327  C   PHE A  26       5.349  -6.220  -9.378  1.00  0.00           C
ATOM    328  O   PHE A  26       5.828  -6.839 -10.329  1.00  0.00           O
ATOM    329  CB  PHE A  26       3.087  -5.201  -9.696  1.00  0.00           C
ATOM    330  CG  PHE A  26       2.546  -5.554 -11.052  1.00  0.00           C
ATOM    331  CD1 PHE A  26       3.391  -6.012 -12.050  1.00  0.00           C
ATOM    332  CD2 PHE A  26       1.195  -5.428 -11.328  1.00  0.00           C
ATOM    333  CE1 PHE A  26       2.896  -6.337 -13.299  1.00  0.00           C
ATOM    334  CE2 PHE A  26       0.694  -5.752 -12.575  1.00  0.00           C
ATOM    335  CZ  PHE A  26       1.547  -6.208 -13.562  1.00  0.00           C
ATOM      0  H   PHE A  26       3.007  -5.609  -7.266  1.00  0.00           H   new
ATOM      0  HA  PHE A  26       3.498  -7.291  -9.413  1.00  0.00           H   new
ATOM      0  HB2 PHE A  26       2.260  -4.913  -9.047  1.00  0.00           H   new
ATOM      0  HB3 PHE A  26       3.737  -4.331  -9.788  1.00  0.00           H   new
ATOM      0  HD1 PHE A  26       4.447  -6.116 -11.850  1.00  0.00           H   new
ATOM      0  HD2 PHE A  26       0.525  -5.072 -10.560  1.00  0.00           H   new
ATOM      0  HE1 PHE A  26       3.565  -6.692 -14.069  1.00  0.00           H   new
ATOM      0  HE2 PHE A  26      -0.362  -5.649 -12.777  1.00  0.00           H   new
ATOM      0  HZ  PHE A  26       1.159  -6.463 -14.537  1.00  0.00           H   new
ATOM    345  N   SER A  27       6.070  -5.421  -8.598  1.00  0.00           N
ATOM    346  CA  SER A  27       7.497  -5.217  -8.823  1.00  0.00           C
ATOM    347  C   SER A  27       8.186  -6.535  -9.164  1.00  0.00           C
ATOM    348  O   SER A  27       8.712  -6.706 -10.264  1.00  0.00           O
ATOM    349  CB  SER A  27       8.145  -4.595  -7.584  1.00  0.00           C
ATOM    350  OG  SER A  27       9.556  -4.718  -7.632  1.00  0.00           O
ATOM      0  H   SER A  27       5.690  -4.904  -7.805  1.00  0.00           H   new
ATOM      0  HA  SER A  27       7.614  -4.537  -9.666  1.00  0.00           H   new
ATOM      0  HB2 SER A  27       7.870  -3.542  -7.515  1.00  0.00           H   new
ATOM      0  HB3 SER A  27       7.764  -5.083  -6.687  1.00  0.00           H   new
ATOM      0  HG  SER A  27       9.947  -4.312  -6.831  1.00  0.00           H   new
ATOM    356  N   ALA A  28       8.180  -7.463  -8.213  1.00  0.00           N
ATOM    357  CA  ALA A  28       8.802  -8.766  -8.413  1.00  0.00           C
ATOM    358  C   ALA A  28       7.764  -9.818  -8.788  1.00  0.00           C
ATOM    359  O   ALA A  28       7.818 -10.398  -9.872  1.00  0.00           O
ATOM    360  CB  ALA A  28       9.556  -9.188  -7.160  1.00  0.00           C
ATOM      0  H   ALA A  28       7.751  -7.337  -7.296  1.00  0.00           H   new
ATOM      0  HA  ALA A  28       9.509  -8.681  -9.238  1.00  0.00           H   new
ATOM      0  HB1 ALA A  28      10.016 -10.163  -7.323  1.00  0.00           H   new
ATOM      0  HB2 ALA A  28      10.331  -8.454  -6.937  1.00  0.00           H   new
ATOM      0  HB3 ALA A  28       8.862  -9.250  -6.321  1.00  0.00           H   new
ATOM    366  N   TYR A  29       6.821 -10.061  -7.884  1.00  0.00           N
ATOM    367  CA  TYR A  29       5.773 -11.046  -8.119  1.00  0.00           C
ATOM    368  C   TYR A  29       5.112 -10.825  -9.476  1.00  0.00           C
ATOM    369  O   TYR A  29       4.776 -11.778 -10.178  1.00  0.00           O
ATOM    370  CB  TYR A  29       4.721 -10.977  -7.010  1.00  0.00           C
ATOM    371  CG  TYR A  29       5.297 -11.124  -5.620  1.00  0.00           C
ATOM    372  CD1 TYR A  29       5.865 -10.039  -4.964  1.00  0.00           C
ATOM    373  CD2 TYR A  29       5.272 -12.348  -4.962  1.00  0.00           C
ATOM    374  CE1 TYR A  29       6.393 -10.169  -3.694  1.00  0.00           C
ATOM    375  CE2 TYR A  29       5.796 -12.487  -3.691  1.00  0.00           C
ATOM    376  CZ  TYR A  29       6.356 -11.395  -3.062  1.00  0.00           C
ATOM    377  OH  TYR A  29       6.879 -11.528  -1.796  1.00  0.00           O
ATOM      0  H   TYR A  29       6.761  -9.589  -6.982  1.00  0.00           H   new
ATOM      0  HA  TYR A  29       6.232 -12.035  -8.115  1.00  0.00           H   new
ATOM      0  HB2 TYR A  29       4.196 -10.024  -7.078  1.00  0.00           H   new
ATOM      0  HB3 TYR A  29       3.982 -11.761  -7.173  1.00  0.00           H   new
ATOM      0  HD1 TYR A  29       5.894  -9.078  -5.455  1.00  0.00           H   new
ATOM      0  HD2 TYR A  29       4.835 -13.205  -5.453  1.00  0.00           H   new
ATOM      0  HE1 TYR A  29       6.832  -9.316  -3.199  1.00  0.00           H   new
ATOM      0  HE2 TYR A  29       5.767 -13.445  -3.193  1.00  0.00           H   new
ATOM      0  HH  TYR A  29       6.773 -12.454  -1.494  1.00  0.00           H   new
ATOM    387  N   GLY A  30       4.929  -9.559  -9.840  1.00  0.00           N
ATOM    388  CA  GLY A  30       4.310  -9.234 -11.111  1.00  0.00           C
ATOM    389  C   GLY A  30       2.825  -8.961 -10.980  1.00  0.00           C
ATOM    390  O   GLY A  30       2.230  -8.305 -11.835  1.00  0.00           O
ATOM      0  H   GLY A  30       5.199  -8.753  -9.277  1.00  0.00           H   new
ATOM      0  HA2 GLY A  30       4.801  -8.359 -11.537  1.00  0.00           H   new
ATOM      0  HA3 GLY A  30       4.465 -10.058 -11.808  1.00  0.00           H   new
ATOM    394  N   TRP A  31       2.225  -9.465  -9.908  1.00  0.00           N
ATOM    395  CA  TRP A  31       0.799  -9.273  -9.669  1.00  0.00           C
ATOM    396  C   TRP A  31       0.566  -8.275  -8.541  1.00  0.00           C
ATOM    397  O   TRP A  31       1.429  -8.077  -7.685  1.00  0.00           O
ATOM    398  CB  TRP A  31       0.133 -10.608  -9.332  1.00  0.00           C
ATOM    399  CG  TRP A  31       0.057 -10.879  -7.859  1.00  0.00           C
ATOM    400  CD1 TRP A  31       1.023 -11.449  -7.080  1.00  0.00           C
ATOM    401  CD2 TRP A  31      -1.045 -10.592  -6.991  1.00  0.00           C
ATOM    402  NE1 TRP A  31       0.587 -11.534  -5.779  1.00  0.00           N
ATOM    403  CE2 TRP A  31      -0.677 -11.014  -5.699  1.00  0.00           C
ATOM    404  CE3 TRP A  31      -2.305 -10.017  -7.180  1.00  0.00           C
ATOM    405  CZ2 TRP A  31      -1.526 -10.880  -4.603  1.00  0.00           C
ATOM    406  CZ3 TRP A  31      -3.146  -9.885  -6.091  1.00  0.00           C
ATOM    407  CH2 TRP A  31      -2.754 -10.314  -4.816  1.00  0.00           C
ATOM      0  H   TRP A  31       2.703 -10.010  -9.190  1.00  0.00           H   new
ATOM      0  HA  TRP A  31       0.354  -8.873 -10.580  1.00  0.00           H   new
ATOM      0  HB2 TRP A  31      -0.874 -10.619  -9.749  1.00  0.00           H   new
ATOM      0  HB3 TRP A  31       0.686 -11.414  -9.814  1.00  0.00           H   new
ATOM      0  HD1 TRP A  31       1.987 -11.784  -7.434  1.00  0.00           H   new
ATOM      0  HE1 TRP A  31       1.119 -11.922  -5.000  1.00  0.00           H   new
ATOM      0  HE3 TRP A  31      -2.616  -9.682  -8.159  1.00  0.00           H   new
ATOM      0  HZ2 TRP A  31      -1.226 -11.211  -3.620  1.00  0.00           H   new
ATOM      0  HZ3 TRP A  31      -4.122  -9.443  -6.225  1.00  0.00           H   new
ATOM      0  HH2 TRP A  31      -3.434 -10.196  -3.985  1.00  0.00           H   new
ATOM    418  N   CYS A  32      -0.606  -7.648  -8.543  1.00  0.00           N
ATOM    419  CA  CYS A  32      -0.953  -6.670  -7.520  1.00  0.00           C
ATOM    420  C   CYS A  32      -2.446  -6.714  -7.209  1.00  0.00           C
ATOM    421  O   CYS A  32      -3.290  -6.777  -8.103  1.00  0.00           O
ATOM    422  CB  CYS A  32      -0.557  -5.264  -7.974  1.00  0.00           C
ATOM    423  SG  CYS A  32      -0.913  -3.960  -6.752  1.00  0.00           S
ATOM      0  H   CYS A  32      -1.332  -7.801  -9.243  1.00  0.00           H   new
ATOM      0  HA  CYS A  32      -0.403  -6.920  -6.613  1.00  0.00           H   new
ATOM      0  HB2 CYS A  32       0.509  -5.254  -8.200  1.00  0.00           H   new
ATOM      0  HB3 CYS A  32      -1.082  -5.032  -8.901  1.00  0.00           H   new
ATOM      0  HG  CYS A  32       0.201  -3.419  -6.358  1.00  0.00           H   new
ATOM    428  N   PRO A  33      -2.782  -6.680  -5.911  1.00  0.00           N
ATOM    429  CA  PRO A  33      -4.173  -6.715  -5.452  1.00  0.00           C
ATOM    430  C   PRO A  33      -4.924  -5.429  -5.780  1.00  0.00           C
ATOM    431  O   PRO A  33      -6.103  -5.286  -5.454  1.00  0.00           O
ATOM    432  CB  PRO A  33      -4.043  -6.886  -3.936  1.00  0.00           C
ATOM    433  CG  PRO A  33      -2.706  -6.318  -3.605  1.00  0.00           C
ATOM    434  CD  PRO A  33      -1.828  -6.605  -4.791  1.00  0.00           C
ATOM      0  HA  PRO A  33      -4.742  -7.508  -5.937  1.00  0.00           H   new
ATOM      0  HB2 PRO A  33      -4.839  -6.360  -3.408  1.00  0.00           H   new
ATOM      0  HB3 PRO A  33      -4.110  -7.935  -3.649  1.00  0.00           H   new
ATOM      0  HG2 PRO A  33      -2.773  -5.246  -3.419  1.00  0.00           H   new
ATOM      0  HG3 PRO A  33      -2.302  -6.773  -2.701  1.00  0.00           H   new
ATOM      0  HD2 PRO A  33      -1.089  -5.818  -4.944  1.00  0.00           H   new
ATOM      0  HD3 PRO A  33      -1.279  -7.538  -4.668  1.00  0.00           H   new
ATOM    442  N   LEU A  34      -4.234  -4.495  -6.427  1.00  0.00           N
ATOM    443  CA  LEU A  34      -4.837  -3.220  -6.800  1.00  0.00           C
ATOM    444  C   LEU A  34      -4.939  -3.090  -8.316  1.00  0.00           C
ATOM    445  O   LEU A  34      -5.682  -2.253  -8.829  1.00  0.00           O
ATOM    446  CB  LEU A  34      -4.017  -2.061  -6.231  1.00  0.00           C
ATOM    447  CG  LEU A  34      -4.280  -1.707  -4.767  1.00  0.00           C
ATOM    448  CD1 LEU A  34      -3.483  -0.476  -4.364  1.00  0.00           C
ATOM    449  CD2 LEU A  34      -5.766  -1.484  -4.531  1.00  0.00           C
ATOM      0  H   LEU A  34      -3.258  -4.597  -6.704  1.00  0.00           H   new
ATOM      0  HA  LEU A  34      -5.843  -3.185  -6.382  1.00  0.00           H   new
ATOM      0  HB2 LEU A  34      -2.960  -2.302  -6.341  1.00  0.00           H   new
ATOM      0  HB3 LEU A  34      -4.207  -1.176  -6.838  1.00  0.00           H   new
ATOM      0  HG  LEU A  34      -3.956  -2.543  -4.147  1.00  0.00           H   new
ATOM      0 HD11 LEU A  34      -3.683  -0.239  -3.319  1.00  0.00           H   new
ATOM      0 HD12 LEU A  34      -2.419  -0.673  -4.494  1.00  0.00           H   new
ATOM      0 HD13 LEU A  34      -3.775   0.367  -4.989  1.00  0.00           H   new
ATOM      0 HD21 LEU A  34      -5.934  -1.233  -3.484  1.00  0.00           H   new
ATOM      0 HD22 LEU A  34      -6.116  -0.666  -5.161  1.00  0.00           H   new
ATOM      0 HD23 LEU A  34      -6.314  -2.393  -4.779  1.00  0.00           H   new
ATOM    461  N   GLY A  35      -4.190  -3.925  -9.030  1.00  0.00           N
ATOM    462  CA  GLY A  35      -4.213  -3.888 -10.480  1.00  0.00           C
ATOM    463  C   GLY A  35      -3.664  -2.589 -11.036  1.00  0.00           C
ATOM    464  O   GLY A  35      -2.694  -2.030 -10.522  1.00  0.00           O
ATOM      0  H   GLY A  35      -3.567  -4.627  -8.629  1.00  0.00           H   new
ATOM      0  HA2 GLY A  35      -3.630  -4.722 -10.871  1.00  0.00           H   new
ATOM      0  HA3 GLY A  35      -5.237  -4.024 -10.828  1.00  0.00           H   new
ATOM    468  N   PRO A  36      -4.290  -2.090 -12.112  1.00  0.00           N
ATOM    469  CA  PRO A  36      -3.874  -0.843 -12.762  1.00  0.00           C
ATOM    470  C   PRO A  36      -4.163   0.383 -11.903  1.00  0.00           C
ATOM    471  O   PRO A  36      -3.397   1.345 -11.902  1.00  0.00           O
ATOM    472  CB  PRO A  36      -4.717  -0.812 -14.039  1.00  0.00           C
ATOM    473  CG  PRO A  36      -5.920  -1.631 -13.720  1.00  0.00           C
ATOM    474  CD  PRO A  36      -5.452  -2.703 -12.776  1.00  0.00           C
ATOM      0  HA  PRO A  36      -2.799  -0.816 -12.943  1.00  0.00           H   new
ATOM      0  HB2 PRO A  36      -4.992   0.208 -14.307  1.00  0.00           H   new
ATOM      0  HB3 PRO A  36      -4.169  -1.227 -14.885  1.00  0.00           H   new
ATOM      0  HG2 PRO A  36      -6.698  -1.020 -13.262  1.00  0.00           H   new
ATOM      0  HG3 PRO A  36      -6.347  -2.066 -14.624  1.00  0.00           H   new
ATOM      0  HD2 PRO A  36      -6.227  -2.974 -12.059  1.00  0.00           H   new
ATOM      0  HD3 PRO A  36      -5.177  -3.614 -13.307  1.00  0.00           H   new
ATOM    482  N   GLN A  37      -5.273   0.340 -11.173  1.00  0.00           N
ATOM    483  CA  GLN A  37      -5.662   1.448 -10.309  1.00  0.00           C
ATOM    484  C   GLN A  37      -4.589   1.725  -9.262  1.00  0.00           C
ATOM    485  O   GLN A  37      -4.471   2.843  -8.759  1.00  0.00           O
ATOM    486  CB  GLN A  37      -6.995   1.144  -9.623  1.00  0.00           C
ATOM    487  CG  GLN A  37      -8.209   1.508 -10.463  1.00  0.00           C
ATOM    488  CD  GLN A  37      -9.449   1.748  -9.624  1.00  0.00           C
ATOM    489  OE1 GLN A  37      -9.358   2.114  -8.452  1.00  0.00           O
ATOM    490  NE2 GLN A  37     -10.617   1.541 -10.221  1.00  0.00           N
ATOM      0  H   GLN A  37      -5.918  -0.450 -11.163  1.00  0.00           H   new
ATOM      0  HA  GLN A  37      -5.775   2.337 -10.930  1.00  0.00           H   new
ATOM      0  HB2 GLN A  37      -7.036   0.082  -9.382  1.00  0.00           H   new
ATOM      0  HB3 GLN A  37      -7.041   1.687  -8.679  1.00  0.00           H   new
ATOM      0  HG2 GLN A  37      -7.989   2.404 -11.044  1.00  0.00           H   new
ATOM      0  HG3 GLN A  37      -8.406   0.707 -11.175  1.00  0.00           H   new
ATOM      0 HE21 GLN A  37     -10.646   1.238 -11.194  1.00  0.00           H   new
ATOM      0 HE22 GLN A  37     -11.486   1.685  -9.706  1.00  0.00           H   new
ATOM    499  N   CYS A  38      -3.809   0.700  -8.936  1.00  0.00           N
ATOM    500  CA  CYS A  38      -2.745   0.832  -7.947  1.00  0.00           C
ATOM    501  C   CYS A  38      -1.995   2.148  -8.128  1.00  0.00           C
ATOM    502  O   CYS A  38      -1.658   2.552  -9.242  1.00  0.00           O
ATOM    503  CB  CYS A  38      -1.771  -0.342  -8.056  1.00  0.00           C
ATOM    504  SG  CYS A  38      -0.392  -0.277  -6.868  1.00  0.00           S
ATOM      0  H   CYS A  38      -3.894  -0.232  -9.342  1.00  0.00           H   new
ATOM      0  HA  CYS A  38      -3.200   0.827  -6.957  1.00  0.00           H   new
ATOM      0  HB2 CYS A  38      -2.321  -1.271  -7.907  1.00  0.00           H   new
ATOM      0  HB3 CYS A  38      -1.364  -0.370  -9.067  1.00  0.00           H   new
ATOM      0  HG  CYS A  38       0.015  -1.484  -6.609  1.00  0.00           H   new
ATOM    509  N   PRO A  39      -1.725   2.835  -7.008  1.00  0.00           N
ATOM    510  CA  PRO A  39      -1.011   4.115  -7.016  1.00  0.00           C
ATOM    511  C   PRO A  39       0.459   3.956  -7.389  1.00  0.00           C
ATOM    512  O   PRO A  39       1.075   4.877  -7.924  1.00  0.00           O
ATOM    513  CB  PRO A  39      -1.146   4.605  -5.572  1.00  0.00           C
ATOM    514  CG  PRO A  39      -1.336   3.367  -4.767  1.00  0.00           C
ATOM    515  CD  PRO A  39      -2.097   2.413  -5.647  1.00  0.00           C
ATOM      0  HA  PRO A  39      -1.419   4.805  -7.755  1.00  0.00           H   new
ATOM      0  HB2 PRO A  39      -0.257   5.151  -5.255  1.00  0.00           H   new
ATOM      0  HB3 PRO A  39      -1.993   5.283  -5.462  1.00  0.00           H   new
ATOM      0  HG2 PRO A  39      -0.376   2.943  -4.470  1.00  0.00           H   new
ATOM      0  HG3 PRO A  39      -1.888   3.578  -3.851  1.00  0.00           H   new
ATOM      0  HD2 PRO A  39      -1.815   1.378  -5.456  1.00  0.00           H   new
ATOM      0  HD3 PRO A  39      -3.172   2.486  -5.483  1.00  0.00           H   new
ATOM    523  N   GLN A  40       1.014   2.782  -7.104  1.00  0.00           N
ATOM    524  CA  GLN A  40       2.412   2.504  -7.410  1.00  0.00           C
ATOM    525  C   GLN A  40       2.563   1.973  -8.831  1.00  0.00           C
ATOM    526  O   GLN A  40       1.651   1.347  -9.370  1.00  0.00           O
ATOM    527  CB  GLN A  40       2.984   1.495  -6.412  1.00  0.00           C
ATOM    528  CG  GLN A  40       3.052   2.020  -4.987  1.00  0.00           C
ATOM    529  CD  GLN A  40       3.381   0.936  -3.980  1.00  0.00           C
ATOM    530  OE1 GLN A  40       2.553   0.071  -3.689  1.00  0.00           O
ATOM    531  NE2 GLN A  40       4.594   0.975  -3.443  1.00  0.00           N
ATOM      0  H   GLN A  40       0.517   2.009  -6.662  1.00  0.00           H   new
ATOM      0  HA  GLN A  40       2.968   3.438  -7.330  1.00  0.00           H   new
ATOM      0  HB2 GLN A  40       2.372   0.593  -6.429  1.00  0.00           H   new
ATOM      0  HB3 GLN A  40       3.985   1.207  -6.732  1.00  0.00           H   new
ATOM      0  HG2 GLN A  40       3.806   2.805  -4.929  1.00  0.00           H   new
ATOM      0  HG3 GLN A  40       2.097   2.475  -4.726  1.00  0.00           H   new
ATOM      0 HE21 GLN A  40       5.248   1.710  -3.713  1.00  0.00           H   new
ATOM      0 HE22 GLN A  40       4.872   0.270  -2.760  1.00  0.00           H   new
ATOM    540  N   SER A  41       3.721   2.227  -9.433  1.00  0.00           N
ATOM    541  CA  SER A  41       3.989   1.778 -10.794  1.00  0.00           C
ATOM    542  C   SER A  41       4.327   0.290 -10.818  1.00  0.00           C
ATOM    543  O   SER A  41       4.668  -0.298  -9.791  1.00  0.00           O
ATOM    544  CB  SER A  41       5.139   2.584 -11.402  1.00  0.00           C
ATOM    545  OG  SER A  41       5.021   2.656 -12.812  1.00  0.00           O
ATOM      0  H   SER A  41       4.488   2.741  -9.000  1.00  0.00           H   new
ATOM      0  HA  SER A  41       3.089   1.938 -11.388  1.00  0.00           H   new
ATOM      0  HB2 SER A  41       5.144   3.590 -10.982  1.00  0.00           H   new
ATOM      0  HB3 SER A  41       6.090   2.123 -11.137  1.00  0.00           H   new
ATOM      0  HG  SER A  41       5.766   3.177 -13.176  1.00  0.00           H   new
ATOM    551  N   HIS A  42       4.230  -0.313 -11.999  1.00  0.00           N
ATOM    552  CA  HIS A  42       4.526  -1.732 -12.159  1.00  0.00           C
ATOM    553  C   HIS A  42       5.512  -1.957 -13.301  1.00  0.00           C
ATOM    554  O   HIS A  42       5.167  -2.547 -14.325  1.00  0.00           O
ATOM    555  CB  HIS A  42       3.239  -2.517 -12.418  1.00  0.00           C
ATOM    556  CG  HIS A  42       2.301  -2.531 -11.252  1.00  0.00           C
ATOM    557  ND1 HIS A  42       2.527  -2.338  -9.931  1.00  0.00           N   flip
ATOM    558  CD2 HIS A  42       0.948  -2.768 -11.377  1.00  0.00           C   flip
ATOM    559  CE1 HIS A  42       1.319  -2.459  -9.289  1.00  0.00           C   flip
ATOM    560  NE2 HIS A  42       0.382  -2.718 -10.184  1.00  0.00           N   flip
ATOM      0  H   HIS A  42       3.949   0.159 -12.858  1.00  0.00           H   new
ATOM      0  HA  HIS A  42       4.981  -2.089 -11.235  1.00  0.00           H   new
ATOM      0  HB2 HIS A  42       2.728  -2.087 -13.279  1.00  0.00           H   new
ATOM      0  HB3 HIS A  42       3.496  -3.544 -12.679  1.00  0.00           H   new
ATOM      0  HD2 HIS A  42       0.432  -2.964 -12.305  1.00  0.00           H   new
ATOM      0  HE1 HIS A  42       1.161  -2.359  -8.225  1.00  0.00           H   new
ATOM      0  HE2 HIS A  42      -0.609  -2.856  -9.987  1.00  0.00           H   new