USER  MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=7
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   39:sc=   0.575
USER  MOD Set 1.2: A  32 CYS SG  :   rot  119:sc=   -1.29
USER  MOD Set 1.3: A  38 CYS SG  :   rot  152:sc=  -0.973
USER  MOD Set 1.4: A  40 GLN     :      amide:sc=  -0.559  X(o=-6.1,f=-6.3)
USER  MOD Set 1.5: A  42 HIS     :FLIP no HD1:sc=   -3.87  F(o=-7!,f=-6.1)
USER  MOD Single : A  25 ASN     :      amide:sc=   -2.34  K(o=-2.3,f=-4.8!)
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  X(o=0,f=0)
USER  MOD Single : A  41 SER OG  :   rot  180:sc=       0
USER  MOD -----------------------------------------------------------------
ATOM    270  N   ILE A  22       7.872   2.641  -7.916  1.00  0.00           N
ATOM    271  CA  ILE A  22       7.463   1.300  -8.314  1.00  0.00           C
ATOM    272  C   ILE A  22       6.810   0.557  -7.154  1.00  0.00           C
ATOM    273  O   ILE A  22       7.206   0.716  -5.999  1.00  0.00           O
ATOM    274  CB  ILE A  22       8.658   0.476  -8.829  1.00  0.00           C
ATOM    275  CG1 ILE A  22       9.068   0.950 -10.225  1.00  0.00           C
ATOM    276  CG2 ILE A  22       8.311  -1.005  -8.847  1.00  0.00           C
ATOM    277  CD1 ILE A  22       9.788   2.280 -10.225  1.00  0.00           C
ATOM      0  HA  ILE A  22       6.739   1.418  -9.120  1.00  0.00           H   new
ATOM      0  HB  ILE A  22       9.501   0.623  -8.154  1.00  0.00           H   new
ATOM      0 HG12 ILE A  22       9.712   0.198 -10.681  1.00  0.00           H   new
ATOM      0 HG13 ILE A  22       8.178   1.028 -10.849  1.00  0.00           H   new
ATOM      0 HG21 ILE A  22       9.165  -1.574  -9.213  1.00  0.00           H   new
ATOM      0 HG22 ILE A  22       8.062  -1.333  -7.838  1.00  0.00           H   new
ATOM      0 HG23 ILE A  22       7.456  -1.171  -9.503  1.00  0.00           H   new
ATOM      0 HD11 ILE A  22      10.048   2.553 -11.248  1.00  0.00           H   new
ATOM      0 HD12 ILE A  22       9.139   3.045  -9.799  1.00  0.00           H   new
ATOM      0 HD13 ILE A  22      10.697   2.202  -9.628  1.00  0.00           H   new
ATOM    289  N   CYS A  23       5.807  -0.256  -7.468  1.00  0.00           N
ATOM    290  CA  CYS A  23       5.099  -1.026  -6.453  1.00  0.00           C
ATOM    291  C   CYS A  23       6.022  -2.058  -5.811  1.00  0.00           C
ATOM    292  O   CYS A  23       7.177  -2.206  -6.209  1.00  0.00           O
ATOM    293  CB  CYS A  23       3.884  -1.725  -7.068  1.00  0.00           C
ATOM    294  SG  CYS A  23       2.538  -2.052  -5.885  1.00  0.00           S
ATOM      0  H   CYS A  23       5.466  -0.399  -8.419  1.00  0.00           H   new
ATOM      0  HA  CYS A  23       4.760  -0.336  -5.680  1.00  0.00           H   new
ATOM      0  HB2 CYS A  23       3.498  -1.111  -7.881  1.00  0.00           H   new
ATOM      0  HB3 CYS A  23       4.205  -2.670  -7.507  1.00  0.00           H   new
ATOM      0  HG  CYS A  23       2.426  -1.048  -5.066  1.00  0.00           H   new
ATOM    299  N   ASP A  24       5.503  -2.769  -4.816  1.00  0.00           N
ATOM    300  CA  ASP A  24       6.279  -3.789  -4.119  1.00  0.00           C
ATOM    301  C   ASP A  24       5.811  -5.188  -4.507  1.00  0.00           C
ATOM    302  O   ASP A  24       6.587  -6.142  -4.482  1.00  0.00           O
ATOM    303  CB  ASP A  24       6.165  -3.600  -2.606  1.00  0.00           C
ATOM    304  CG  ASP A  24       6.865  -2.345  -2.124  1.00  0.00           C
ATOM    305  OD1 ASP A  24       6.583  -1.260  -2.676  1.00  0.00           O
ATOM    306  OD2 ASP A  24       7.694  -2.446  -1.196  1.00  0.00           O
ATOM      0  H   ASP A  24       4.549  -2.658  -4.474  1.00  0.00           H   new
ATOM      0  HA  ASP A  24       7.323  -3.681  -4.413  1.00  0.00           H   new
ATOM      0  HB2 ASP A  24       5.112  -3.555  -2.327  1.00  0.00           H   new
ATOM      0  HB3 ASP A  24       6.592  -4.467  -2.102  1.00  0.00           H   new
ATOM    311  N   ASN A  25       4.535  -5.302  -4.864  1.00  0.00           N
ATOM    312  CA  ASN A  25       3.963  -6.585  -5.256  1.00  0.00           C
ATOM    313  C   ASN A  25       4.259  -6.888  -6.721  1.00  0.00           C
ATOM    314  O   ASN A  25       5.047  -7.781  -7.035  1.00  0.00           O
ATOM    315  CB  ASN A  25       2.452  -6.586  -5.018  1.00  0.00           C
ATOM    316  CG  ASN A  25       1.916  -7.971  -4.709  1.00  0.00           C
ATOM    317  OD1 ASN A  25       2.475  -8.977  -5.147  1.00  0.00           O
ATOM    318  ND2 ASN A  25       0.828  -8.029  -3.951  1.00  0.00           N
ATOM      0  H   ASN A  25       3.878  -4.522  -4.890  1.00  0.00           H   new
ATOM      0  HA  ASN A  25       4.421  -7.362  -4.644  1.00  0.00           H   new
ATOM      0  HB2 ASN A  25       2.217  -5.916  -4.191  1.00  0.00           H   new
ATOM      0  HB3 ASN A  25       1.948  -6.193  -5.901  1.00  0.00           H   new
ATOM      0 HD21 ASN A  25       0.422  -8.933  -3.710  1.00  0.00           H   new
ATOM      0 HD22 ASN A  25       0.398  -7.169  -3.610  1.00  0.00           H   new
ATOM    325  N   PHE A  26       3.623  -6.138  -7.615  1.00  0.00           N
ATOM    326  CA  PHE A  26       3.817  -6.327  -9.048  1.00  0.00           C
ATOM    327  C   PHE A  26       5.296  -6.241  -9.412  1.00  0.00           C
ATOM    328  O   PHE A  26       5.743  -6.846 -10.387  1.00  0.00           O
ATOM    329  CB  PHE A  26       3.025  -5.279  -9.834  1.00  0.00           C
ATOM    330  CG  PHE A  26       2.579  -5.755 -11.186  1.00  0.00           C
ATOM    331  CD1 PHE A  26       3.492  -5.913 -12.216  1.00  0.00           C
ATOM    332  CD2 PHE A  26       1.246  -6.045 -11.428  1.00  0.00           C
ATOM    333  CE1 PHE A  26       3.083  -6.350 -13.462  1.00  0.00           C
ATOM    334  CE2 PHE A  26       0.831  -6.484 -12.671  1.00  0.00           C
ATOM    335  CZ  PHE A  26       1.752  -6.637 -13.689  1.00  0.00           C
ATOM      0  H   PHE A  26       2.969  -5.394  -7.372  1.00  0.00           H   new
ATOM      0  HA  PHE A  26       3.453  -7.320  -9.311  1.00  0.00           H   new
ATOM      0  HB2 PHE A  26       2.150  -4.986  -9.254  1.00  0.00           H   new
ATOM      0  HB3 PHE A  26       3.640  -4.387  -9.956  1.00  0.00           H   new
ATOM      0  HD1 PHE A  26       4.535  -5.692 -12.043  1.00  0.00           H   new
ATOM      0  HD2 PHE A  26       0.522  -5.927 -10.635  1.00  0.00           H   new
ATOM      0  HE1 PHE A  26       3.804  -6.467 -14.257  1.00  0.00           H   new
ATOM      0  HE2 PHE A  26      -0.211  -6.707 -12.846  1.00  0.00           H   new
ATOM      0  HZ  PHE A  26       1.431  -6.981 -14.661  1.00  0.00           H   new
ATOM    345  N   SER A  27       6.051  -5.484  -8.622  1.00  0.00           N
ATOM    346  CA  SER A  27       7.479  -5.315  -8.863  1.00  0.00           C
ATOM    347  C   SER A  27       8.162  -6.666  -9.055  1.00  0.00           C
ATOM    348  O   SER A  27       8.689  -6.960 -10.127  1.00  0.00           O
ATOM    349  CB  SER A  27       8.129  -4.564  -7.699  1.00  0.00           C
ATOM    350  OG  SER A  27       9.525  -4.802  -7.654  1.00  0.00           O
ATOM      0  H   SER A  27       5.698  -4.978  -7.810  1.00  0.00           H   new
ATOM      0  HA  SER A  27       7.601  -4.732  -9.776  1.00  0.00           H   new
ATOM      0  HB2 SER A  27       7.942  -3.495  -7.802  1.00  0.00           H   new
ATOM      0  HB3 SER A  27       7.673  -4.878  -6.760  1.00  0.00           H   new
ATOM      0  HG  SER A  27       9.917  -4.310  -6.903  1.00  0.00           H   new
ATOM    356  N   ALA A  28       8.146  -7.484  -8.008  1.00  0.00           N
ATOM    357  CA  ALA A  28       8.761  -8.805  -8.061  1.00  0.00           C
ATOM    358  C   ALA A  28       7.721  -9.883  -8.345  1.00  0.00           C
ATOM    359  O   ALA A  28       7.796 -10.581  -9.357  1.00  0.00           O
ATOM    360  CB  ALA A  28       9.489  -9.101  -6.758  1.00  0.00           C
ATOM      0  H   ALA A  28       7.714  -7.255  -7.113  1.00  0.00           H   new
ATOM      0  HA  ALA A  28       9.484  -8.810  -8.877  1.00  0.00           H   new
ATOM      0  HB1 ALA A  28       9.943 -10.090  -6.812  1.00  0.00           H   new
ATOM      0  HB2 ALA A  28      10.266  -8.353  -6.597  1.00  0.00           H   new
ATOM      0  HB3 ALA A  28       8.780  -9.072  -5.930  1.00  0.00           H   new
ATOM    366  N   TYR A  29       6.752 -10.016  -7.446  1.00  0.00           N
ATOM    367  CA  TYR A  29       5.699 -11.012  -7.599  1.00  0.00           C
ATOM    368  C   TYR A  29       5.078 -10.939  -8.991  1.00  0.00           C
ATOM    369  O   TYR A  29       4.947 -11.951  -9.679  1.00  0.00           O
ATOM    370  CB  TYR A  29       4.618 -10.810  -6.535  1.00  0.00           C
ATOM    371  CG  TYR A  29       5.156 -10.793  -5.122  1.00  0.00           C
ATOM    372  CD1 TYR A  29       5.711  -9.640  -4.583  1.00  0.00           C
ATOM    373  CD2 TYR A  29       5.106 -11.931  -4.326  1.00  0.00           C
ATOM    374  CE1 TYR A  29       6.204  -9.620  -3.292  1.00  0.00           C
ATOM    375  CE2 TYR A  29       5.596 -11.920  -3.034  1.00  0.00           C
ATOM    376  CZ  TYR A  29       6.144 -10.763  -2.522  1.00  0.00           C
ATOM    377  OH  TYR A  29       6.632 -10.747  -1.236  1.00  0.00           O
ATOM      0  H   TYR A  29       6.674  -9.446  -6.604  1.00  0.00           H   new
ATOM      0  HA  TYR A  29       6.146 -11.998  -7.471  1.00  0.00           H   new
ATOM      0  HB2 TYR A  29       4.100  -9.871  -6.729  1.00  0.00           H   new
ATOM      0  HB3 TYR A  29       3.879 -11.606  -6.624  1.00  0.00           H   new
ATOM      0  HD1 TYR A  29       5.758  -8.743  -5.183  1.00  0.00           H   new
ATOM      0  HD2 TYR A  29       4.677 -12.839  -4.724  1.00  0.00           H   new
ATOM      0  HE1 TYR A  29       6.634  -8.715  -2.888  1.00  0.00           H   new
ATOM      0  HE2 TYR A  29       5.550 -12.813  -2.428  1.00  0.00           H   new
ATOM      0  HH  TYR A  29       6.513 -11.631  -0.830  1.00  0.00           H   new
ATOM    387  N   GLY A  30       4.697  -9.733  -9.400  1.00  0.00           N
ATOM    388  CA  GLY A  30       4.094  -9.548 -10.707  1.00  0.00           C
ATOM    389  C   GLY A  30       2.634  -9.151 -10.622  1.00  0.00           C
ATOM    390  O   GLY A  30       2.115  -8.478 -11.512  1.00  0.00           O
ATOM      0  H   GLY A  30       4.795  -8.880  -8.849  1.00  0.00           H   new
ATOM      0  HA2 GLY A  30       4.644  -8.781 -11.252  1.00  0.00           H   new
ATOM      0  HA3 GLY A  30       4.183 -10.472 -11.279  1.00  0.00           H   new
ATOM    394  N   TRP A  31       1.971  -9.569  -9.550  1.00  0.00           N
ATOM    395  CA  TRP A  31       0.560  -9.253  -9.354  1.00  0.00           C
ATOM    396  C   TRP A  31       0.386  -8.186  -8.278  1.00  0.00           C
ATOM    397  O   TRP A  31       1.250  -8.010  -7.419  1.00  0.00           O
ATOM    398  CB  TRP A  31      -0.217 -10.513  -8.970  1.00  0.00           C
ATOM    399  CG  TRP A  31      -0.296 -10.735  -7.490  1.00  0.00           C
ATOM    400  CD1 TRP A  31       0.642 -11.335  -6.699  1.00  0.00           C
ATOM    401  CD2 TRP A  31      -1.373 -10.360  -6.623  1.00  0.00           C
ATOM    402  NE1 TRP A  31       0.214 -11.356  -5.394  1.00  0.00           N
ATOM    403  CE2 TRP A  31      -1.019 -10.764  -5.321  1.00  0.00           C
ATOM    404  CE3 TRP A  31      -2.600  -9.722  -6.821  1.00  0.00           C
ATOM    405  CZ2 TRP A  31      -1.850 -10.549  -4.224  1.00  0.00           C
ATOM    406  CZ3 TRP A  31      -3.424  -9.511  -5.732  1.00  0.00           C
ATOM    407  CH2 TRP A  31      -3.046  -9.923  -4.447  1.00  0.00           C
ATOM      0  H   TRP A  31       2.386 -10.127  -8.804  1.00  0.00           H   new
ATOM      0  HA  TRP A  31       0.166  -8.864 -10.293  1.00  0.00           H   new
ATOM      0  HB2 TRP A  31      -1.227 -10.446  -9.374  1.00  0.00           H   new
ATOM      0  HB3 TRP A  31       0.255 -11.378  -9.435  1.00  0.00           H   new
ATOM      0  HD1 TRP A  31       1.583 -11.734  -7.048  1.00  0.00           H   new
ATOM      0  HE1 TRP A  31       0.731 -11.749  -4.607  1.00  0.00           H   new
ATOM      0  HE3 TRP A  31      -2.899  -9.400  -7.807  1.00  0.00           H   new
ATOM      0  HZ2 TRP A  31      -1.561 -10.865  -3.233  1.00  0.00           H   new
ATOM      0  HZ3 TRP A  31      -4.376  -9.020  -5.874  1.00  0.00           H   new
ATOM      0  HH2 TRP A  31      -3.712  -9.743  -3.616  1.00  0.00           H   new
ATOM    418  N   CYS A  32      -0.736  -7.477  -8.331  1.00  0.00           N
ATOM    419  CA  CYS A  32      -1.024  -6.427  -7.362  1.00  0.00           C
ATOM    420  C   CYS A  32      -2.512  -6.392  -7.023  1.00  0.00           C
ATOM    421  O   CYS A  32      -3.375  -6.466  -7.898  1.00  0.00           O
ATOM    422  CB  CYS A  32      -0.582  -5.067  -7.905  1.00  0.00           C
ATOM    423  SG  CYS A  32      -0.818  -3.687  -6.739  1.00  0.00           S
ATOM      0  H   CYS A  32      -1.461  -7.611  -9.036  1.00  0.00           H   new
ATOM      0  HA  CYS A  32      -0.467  -6.646  -6.451  1.00  0.00           H   new
ATOM      0  HB2 CYS A  32       0.472  -5.122  -8.177  1.00  0.00           H   new
ATOM      0  HB3 CYS A  32      -1.137  -4.855  -8.819  1.00  0.00           H   new
ATOM      0  HG  CYS A  32       0.333  -3.150  -6.463  1.00  0.00           H   new
ATOM    428  N   PRO A  33      -2.820  -6.276  -5.723  1.00  0.00           N
ATOM    429  CA  PRO A  33      -4.202  -6.227  -5.238  1.00  0.00           C
ATOM    430  C   PRO A  33      -4.906  -4.930  -5.622  1.00  0.00           C
ATOM    431  O   PRO A  33      -6.086  -4.741  -5.325  1.00  0.00           O
ATOM    432  CB  PRO A  33      -4.049  -6.324  -3.718  1.00  0.00           C
ATOM    433  CG  PRO A  33      -2.684  -5.796  -3.441  1.00  0.00           C
ATOM    434  CD  PRO A  33      -1.842  -6.182  -4.626  1.00  0.00           C
ATOM      0  HA  PRO A  33      -4.813  -7.020  -5.669  1.00  0.00           H   new
ATOM      0  HB2 PRO A  33      -4.812  -5.738  -3.205  1.00  0.00           H   new
ATOM      0  HB3 PRO A  33      -4.153  -7.353  -3.374  1.00  0.00           H   new
ATOM      0  HG2 PRO A  33      -2.703  -4.714  -3.312  1.00  0.00           H   new
ATOM      0  HG3 PRO A  33      -2.281  -6.220  -2.521  1.00  0.00           H   new
ATOM      0  HD2 PRO A  33      -1.075  -5.436  -4.834  1.00  0.00           H   new
ATOM      0  HD3 PRO A  33      -1.329  -7.130  -4.463  1.00  0.00           H   new
ATOM    442  N   LEU A  34      -4.175  -4.039  -6.282  1.00  0.00           N
ATOM    443  CA  LEU A  34      -4.730  -2.758  -6.707  1.00  0.00           C
ATOM    444  C   LEU A  34      -4.866  -2.701  -8.225  1.00  0.00           C
ATOM    445  O   LEU A  34      -5.566  -1.844  -8.764  1.00  0.00           O
ATOM    446  CB  LEU A  34      -3.845  -1.610  -6.219  1.00  0.00           C
ATOM    447  CG  LEU A  34      -4.004  -1.218  -4.750  1.00  0.00           C
ATOM    448  CD1 LEU A  34      -3.092  -0.050  -4.407  1.00  0.00           C
ATOM    449  CD2 LEU A  34      -5.454  -0.873  -4.443  1.00  0.00           C
ATOM      0  H   LEU A  34      -3.197  -4.179  -6.535  1.00  0.00           H   new
ATOM      0  HA  LEU A  34      -5.722  -2.655  -6.268  1.00  0.00           H   new
ATOM      0  HB2 LEU A  34      -2.804  -1.882  -6.391  1.00  0.00           H   new
ATOM      0  HB3 LEU A  34      -4.051  -0.733  -6.833  1.00  0.00           H   new
ATOM      0  HG  LEU A  34      -3.716  -2.070  -4.134  1.00  0.00           H   new
ATOM      0 HD11 LEU A  34      -3.219   0.215  -3.357  1.00  0.00           H   new
ATOM      0 HD12 LEU A  34      -2.055  -0.333  -4.587  1.00  0.00           H   new
ATOM      0 HD13 LEU A  34      -3.348   0.807  -5.031  1.00  0.00           H   new
ATOM      0 HD21 LEU A  34      -5.548  -0.596  -3.393  1.00  0.00           H   new
ATOM      0 HD22 LEU A  34      -5.769  -0.037  -5.068  1.00  0.00           H   new
ATOM      0 HD23 LEU A  34      -6.085  -1.738  -4.648  1.00  0.00           H   new
ATOM    461  N   GLY A  35      -4.193  -3.620  -8.910  1.00  0.00           N
ATOM    462  CA  GLY A  35      -4.254  -3.658 -10.360  1.00  0.00           C
ATOM    463  C   GLY A  35      -3.711  -2.393 -10.996  1.00  0.00           C
ATOM    464  O   GLY A  35      -2.723  -1.818 -10.540  1.00  0.00           O
ATOM      0  H   GLY A  35      -3.606  -4.339  -8.487  1.00  0.00           H   new
ATOM      0  HA2 GLY A  35      -3.687  -4.516 -10.722  1.00  0.00           H   new
ATOM      0  HA3 GLY A  35      -5.288  -3.804 -10.674  1.00  0.00           H   new
ATOM    468  N   PRO A  36      -4.365  -1.943 -12.077  1.00  0.00           N
ATOM    469  CA  PRO A  36      -3.959  -0.734 -12.800  1.00  0.00           C
ATOM    470  C   PRO A  36      -4.213   0.536 -11.996  1.00  0.00           C
ATOM    471  O   PRO A  36      -3.463   1.506 -12.099  1.00  0.00           O
ATOM    472  CB  PRO A  36      -4.838  -0.759 -14.053  1.00  0.00           C
ATOM    473  CG  PRO A  36      -6.038  -1.549 -13.659  1.00  0.00           C
ATOM    474  CD  PRO A  36      -5.551  -2.578 -12.676  1.00  0.00           C
ATOM      0  HA  PRO A  36      -2.890  -0.726 -13.012  1.00  0.00           H   new
ATOM      0  HB2 PRO A  36      -5.112   0.249 -14.364  1.00  0.00           H   new
ATOM      0  HB3 PRO A  36      -4.318  -1.221 -14.892  1.00  0.00           H   new
ATOM      0  HG2 PRO A  36      -6.797  -0.908 -13.210  1.00  0.00           H   new
ATOM      0  HG3 PRO A  36      -6.495  -2.024 -14.527  1.00  0.00           H   new
ATOM      0  HD2 PRO A  36      -6.307  -2.806 -11.925  1.00  0.00           H   new
ATOM      0  HD3 PRO A  36      -5.298  -3.517 -13.169  1.00  0.00           H   new
ATOM    482  N   GLN A  37      -5.274   0.522 -11.196  1.00  0.00           N
ATOM    483  CA  GLN A  37      -5.626   1.674 -10.374  1.00  0.00           C
ATOM    484  C   GLN A  37      -4.513   1.996  -9.383  1.00  0.00           C
ATOM    485  O   GLN A  37      -4.392   3.129  -8.916  1.00  0.00           O
ATOM    486  CB  GLN A  37      -6.934   1.412  -9.625  1.00  0.00           C
ATOM    487  CG  GLN A  37      -8.176   1.760 -10.428  1.00  0.00           C
ATOM    488  CD  GLN A  37      -9.435   1.765  -9.583  1.00  0.00           C
ATOM    489  OE1 GLN A  37      -9.731   2.742  -8.894  1.00  0.00           O
ATOM    490  NE2 GLN A  37     -10.185   0.671  -9.632  1.00  0.00           N
ATOM      0  H   GLN A  37      -5.905  -0.274 -11.099  1.00  0.00           H   new
ATOM      0  HA  GLN A  37      -5.759   2.532 -11.033  1.00  0.00           H   new
ATOM      0  HB2 GLN A  37      -6.977   0.360  -9.343  1.00  0.00           H   new
ATOM      0  HB3 GLN A  37      -6.936   1.990  -8.701  1.00  0.00           H   new
ATOM      0  HG2 GLN A  37      -8.046   2.741 -10.885  1.00  0.00           H   new
ATOM      0  HG3 GLN A  37      -8.291   1.043 -11.241  1.00  0.00           H   new
ATOM      0 HE21 GLN A  37      -9.902  -0.116 -10.217  1.00  0.00           H   new
ATOM      0 HE22 GLN A  37     -11.044   0.617  -9.085  1.00  0.00           H   new
ATOM    499  N   CYS A  38      -3.703   0.992  -9.065  1.00  0.00           N
ATOM    500  CA  CYS A  38      -2.599   1.167  -8.128  1.00  0.00           C
ATOM    501  C   CYS A  38      -1.849   2.466  -8.408  1.00  0.00           C
ATOM    502  O   CYS A  38      -1.549   2.804  -9.553  1.00  0.00           O
ATOM    503  CB  CYS A  38      -1.638  -0.019  -8.213  1.00  0.00           C
ATOM    504  SG  CYS A  38      -0.238   0.073  -7.051  1.00  0.00           S
ATOM      0  H   CYS A  38      -3.790   0.048  -9.442  1.00  0.00           H   new
ATOM      0  HA  CYS A  38      -3.014   1.218  -7.121  1.00  0.00           H   new
ATOM      0  HB2 CYS A  38      -2.194  -0.937  -8.024  1.00  0.00           H   new
ATOM      0  HB3 CYS A  38      -1.249  -0.086  -9.229  1.00  0.00           H   new
ATOM      0  HG  CYS A  38       0.152  -1.129  -6.745  1.00  0.00           H   new
ATOM    509  N   PRO A  39      -1.536   3.211  -7.337  1.00  0.00           N
ATOM    510  CA  PRO A  39      -0.816   4.484  -7.442  1.00  0.00           C
ATOM    511  C   PRO A  39       0.639   4.294  -7.857  1.00  0.00           C
ATOM    512  O   PRO A  39       1.247   5.186  -8.448  1.00  0.00           O
ATOM    513  CB  PRO A  39      -0.897   5.055  -6.024  1.00  0.00           C
ATOM    514  CG  PRO A  39      -1.065   3.864  -5.145  1.00  0.00           C
ATOM    515  CD  PRO A  39      -1.861   2.869  -5.943  1.00  0.00           C
ATOM      0  HA  PRO A  39      -1.246   5.134  -8.204  1.00  0.00           H   new
ATOM      0  HB2 PRO A  39       0.005   5.611  -5.769  1.00  0.00           H   new
ATOM      0  HB3 PRO A  39      -1.736   5.744  -5.922  1.00  0.00           H   new
ATOM      0  HG2 PRO A  39      -0.098   3.451  -4.859  1.00  0.00           H   new
ATOM      0  HG3 PRO A  39      -1.583   4.129  -4.223  1.00  0.00           H   new
ATOM      0  HD2 PRO A  39      -1.578   1.844  -5.704  1.00  0.00           H   new
ATOM      0  HD3 PRO A  39      -2.929   2.959  -5.746  1.00  0.00           H   new
ATOM    523  N   GLN A  40       1.192   3.126  -7.544  1.00  0.00           N
ATOM    524  CA  GLN A  40       2.576   2.820  -7.884  1.00  0.00           C
ATOM    525  C   GLN A  40       2.670   2.202  -9.275  1.00  0.00           C
ATOM    526  O   GLN A  40       1.713   1.603  -9.766  1.00  0.00           O
ATOM    527  CB  GLN A  40       3.181   1.871  -6.849  1.00  0.00           C
ATOM    528  CG  GLN A  40       3.418   2.519  -5.495  1.00  0.00           C
ATOM    529  CD  GLN A  40       3.580   1.502  -4.381  1.00  0.00           C
ATOM    530  OE1 GLN A  40       2.681   0.702  -4.120  1.00  0.00           O
ATOM    531  NE2 GLN A  40       4.730   1.528  -3.718  1.00  0.00           N
ATOM      0  H   GLN A  40       0.702   2.376  -7.055  1.00  0.00           H   new
ATOM      0  HA  GLN A  40       3.139   3.753  -7.882  1.00  0.00           H   new
ATOM      0  HB2 GLN A  40       2.518   1.015  -6.722  1.00  0.00           H   new
ATOM      0  HB3 GLN A  40       4.128   1.487  -7.230  1.00  0.00           H   new
ATOM      0  HG2 GLN A  40       4.311   3.142  -5.546  1.00  0.00           H   new
ATOM      0  HG3 GLN A  40       2.582   3.179  -5.261  1.00  0.00           H   new
ATOM      0 HE21 GLN A  40       5.448   2.208  -3.968  1.00  0.00           H   new
ATOM      0 HE22 GLN A  40       4.896   0.868  -2.959  1.00  0.00           H   new
ATOM    540  N   SER A  41       3.831   2.350  -9.906  1.00  0.00           N
ATOM    541  CA  SER A  41       4.049   1.810 -11.243  1.00  0.00           C
ATOM    542  C   SER A  41       4.363   0.318 -11.181  1.00  0.00           C
ATOM    543  O   SER A  41       4.797  -0.194 -10.149  1.00  0.00           O
ATOM    544  CB  SER A  41       5.190   2.555 -11.937  1.00  0.00           C
ATOM    545  OG  SER A  41       5.019   2.553 -13.344  1.00  0.00           O
ATOM      0  H   SER A  41       4.635   2.839  -9.513  1.00  0.00           H   new
ATOM      0  HA  SER A  41       3.133   1.947 -11.818  1.00  0.00           H   new
ATOM      0  HB2 SER A  41       5.232   3.582 -11.574  1.00  0.00           H   new
ATOM      0  HB3 SER A  41       6.141   2.088 -11.682  1.00  0.00           H   new
ATOM      0  HG  SER A  41       5.760   3.037 -13.764  1.00  0.00           H   new
ATOM    551  N   HIS A  42       4.141  -0.373 -12.294  1.00  0.00           N
ATOM    552  CA  HIS A  42       4.401  -1.807 -12.368  1.00  0.00           C
ATOM    553  C   HIS A  42       5.318  -2.133 -13.544  1.00  0.00           C
ATOM    554  O   HIS A  42       4.876  -2.681 -14.554  1.00  0.00           O
ATOM    555  CB  HIS A  42       3.088  -2.578 -12.501  1.00  0.00           C
ATOM    556  CG  HIS A  42       2.242  -2.538 -11.265  1.00  0.00           C
ATOM    557  ND1 HIS A  42       2.573  -2.307  -9.973  1.00  0.00           N   flip
ATOM    558  CD2 HIS A  42       0.880  -2.752 -11.278  1.00  0.00           C   flip
ATOM    559  CE1 HIS A  42       1.416  -2.384  -9.237  1.00  0.00           C   flip
ATOM    560  NE2 HIS A  42       0.409  -2.653 -10.048  1.00  0.00           N   flip
ATOM      0  H   HIS A  42       3.782   0.036 -13.157  1.00  0.00           H   new
ATOM      0  HA  HIS A  42       4.899  -2.109 -11.447  1.00  0.00           H   new
ATOM      0  HB2 HIS A  42       2.518  -2.168 -13.335  1.00  0.00           H   new
ATOM      0  HB3 HIS A  42       3.309  -3.617 -12.746  1.00  0.00           H   new
ATOM      0  HD2 HIS A  42       0.290  -2.967 -12.157  1.00  0.00           H   new
ATOM      0  HE1 HIS A  42       1.342  -2.247  -8.168  1.00  0.00           H   new
ATOM      0  HE2 HIS A  42      -0.566  -2.765  -9.772  1.00  0.00           H   new