USER  MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4
USER  MOD reduce.3.24.130724 removed 107 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 NoAdj-H: A   1 GLY H1  : A   1 GLY N   : A  14 ASP C   :(NH2R)
USER  MOD NoAdj-H: A   1 GLY H3  : A   1 GLY N   : A  14 ASP C   :(NH2R)
USER  MOD Single : A   1 GLY N   :NH3+    158:sc= -0.0925   (180deg=-0.406)
USER  MOD Single : A   4 THR OG1 :   rot  133:sc=    1.42
USER  MOD Single : A   5 LYS NZ  :NH3+    166:sc= -0.0275   (180deg=-0.248)
USER  MOD Single : A   6 SER OG  :   rot  180:sc=  0.0761
USER  MOD -----------------------------------------------------------------
ATOM      1  N   GLY A   1      -7.799  -1.342   3.974  1.00  0.00           N
ATOM      2  CA  GLY A   1      -6.951  -2.288   4.622  1.00  0.00           C
ATOM      3  C   GLY A   1      -6.007  -2.877   3.631  1.00  0.00           C
ATOM      4  O   GLY A   1      -5.943  -4.100   3.450  1.00  0.00           O
ATOM      0  H2  GLY A   1      -8.666  -1.212   4.534  1.00  0.00           H   new
ATOM      0  HA2 GLY A   1      -6.395  -1.803   5.424  1.00  0.00           H   new
ATOM      0  HA3 GLY A   1      -7.551  -3.075   5.080  1.00  0.00           H   new
ATOM      8  N   ARG A   2      -5.307  -2.024   2.951  1.00  0.00           N
ATOM      9  CA  ARG A   2      -4.391  -2.445   1.943  1.00  0.00           C
ATOM     10  C   ARG A   2      -3.110  -1.676   2.059  1.00  0.00           C
ATOM     11  O   ARG A   2      -3.069  -0.484   1.781  1.00  0.00           O
ATOM     12  CB  ARG A   2      -4.992  -2.245   0.546  1.00  0.00           C
ATOM     13  CG  ARG A   2      -4.084  -2.665  -0.611  1.00  0.00           C
ATOM     14  CD  ARG A   2      -3.762  -4.151  -0.573  1.00  0.00           C
ATOM     15  NE  ARG A   2      -4.970  -4.979  -0.639  1.00  0.00           N
ATOM     16  CZ  ARG A   2      -4.998  -6.313  -0.518  1.00  0.00           C
ATOM     17  NH1 ARG A   2      -3.870  -6.990  -0.291  1.00  0.00           N
ATOM     18  NH2 ARG A   2      -6.158  -6.959  -0.603  1.00  0.00           N
ATOM      0  H   ARG A   2      -5.356  -1.014   3.081  1.00  0.00           H   new
ATOM      0  HA  ARG A   2      -4.188  -3.506   2.086  1.00  0.00           H   new
ATOM      0  HB2 ARG A   2      -5.922  -2.810   0.482  1.00  0.00           H   new
ATOM      0  HB3 ARG A   2      -5.249  -1.193   0.424  1.00  0.00           H   new
ATOM      0  HG2 ARG A   2      -4.568  -2.423  -1.557  1.00  0.00           H   new
ATOM      0  HG3 ARG A   2      -3.157  -2.092  -0.571  1.00  0.00           H   new
ATOM      0  HD2 ARG A   2      -3.106  -4.401  -1.407  1.00  0.00           H   new
ATOM      0  HD3 ARG A   2      -3.216  -4.380   0.342  1.00  0.00           H   new
ATOM      0  HE  ARG A   2      -5.859  -4.502  -0.789  1.00  0.00           H   new
ATOM      0 HH11 ARG A   2      -2.984  -6.492  -0.209  1.00  0.00           H   new
ATOM      0 HH12 ARG A   2      -3.894  -8.006  -0.199  1.00  0.00           H   new
ATOM      0 HH21 ARG A   2      -7.021  -6.439  -0.760  1.00  0.00           H   new
ATOM      0 HH22 ARG A   2      -6.184  -7.975  -0.512  1.00  0.00           H   new
ATOM     32  N   CYS A   3      -2.104  -2.329   2.505  1.00  0.00           N
ATOM     33  CA  CYS A   3      -0.804  -1.758   2.527  1.00  0.00           C
ATOM     34  C   CYS A   3      -0.020  -2.421   1.436  1.00  0.00           C
ATOM     35  O   CYS A   3      -0.067  -3.647   1.289  1.00  0.00           O
ATOM     36  CB  CYS A   3      -0.136  -1.974   3.886  1.00  0.00           C
ATOM     37  SG  CYS A   3      -1.037  -1.229   5.288  1.00  0.00           S
ATOM      0  H   CYS A   3      -2.155  -3.281   2.868  1.00  0.00           H   new
ATOM      0  HA  CYS A   3      -0.853  -0.681   2.369  1.00  0.00           H   new
ATOM      0  HB2 CYS A   3      -0.034  -3.045   4.062  1.00  0.00           H   new
ATOM      0  HB3 CYS A   3       0.871  -1.558   3.854  1.00  0.00           H   new
ATOM     42  N   THR A   4       0.641  -1.646   0.644  1.00  0.00           N
ATOM     43  CA  THR A   4       1.399  -2.174  -0.434  1.00  0.00           C
ATOM     44  C   THR A   4       2.747  -2.665   0.050  1.00  0.00           C
ATOM     45  O   THR A   4       3.443  -1.963   0.793  1.00  0.00           O
ATOM     46  CB  THR A   4       1.541  -1.135  -1.555  1.00  0.00           C
ATOM     47  OG1 THR A   4       1.909   0.140  -0.989  1.00  0.00           O
ATOM     48  CG2 THR A   4       0.229  -0.997  -2.319  1.00  0.00           C
ATOM      0  H   THR A   4       0.670  -0.630   0.727  1.00  0.00           H   new
ATOM      0  HA  THR A   4       0.868  -3.032  -0.847  1.00  0.00           H   new
ATOM      0  HB  THR A   4       2.317  -1.466  -2.246  1.00  0.00           H   new
ATOM      0  HG1 THR A   4       2.649   0.525  -1.503  1.00  0.00           H   new
ATOM      0 HG21 THR A   4       0.345  -0.257  -3.111  1.00  0.00           H   new
ATOM      0 HG22 THR A   4      -0.040  -1.958  -2.757  1.00  0.00           H   new
ATOM      0 HG23 THR A   4      -0.558  -0.677  -1.636  1.00  0.00           H   new
ATOM     56  N   LYS A   5       3.080  -3.897  -0.295  1.00  0.00           N
ATOM     57  CA  LYS A   5       4.369  -4.446   0.071  1.00  0.00           C
ATOM     58  C   LYS A   5       5.411  -3.976  -0.926  1.00  0.00           C
ATOM     59  O   LYS A   5       6.611  -3.960  -0.647  1.00  0.00           O
ATOM     60  CB  LYS A   5       4.333  -5.986   0.161  1.00  0.00           C
ATOM     61  CG  LYS A   5       4.098  -6.718  -1.153  1.00  0.00           C
ATOM     62  CD  LYS A   5       4.172  -8.226  -0.949  1.00  0.00           C
ATOM     63  CE  LYS A   5       4.048  -8.985  -2.263  1.00  0.00           C
ATOM     64  NZ  LYS A   5       5.142  -8.667  -3.201  1.00  0.00           N
ATOM      0  H   LYS A   5       2.480  -4.530  -0.824  1.00  0.00           H   new
ATOM      0  HA  LYS A   5       4.633  -4.085   1.065  1.00  0.00           H   new
ATOM      0  HB2 LYS A   5       5.277  -6.329   0.583  1.00  0.00           H   new
ATOM      0  HB3 LYS A   5       3.548  -6.273   0.861  1.00  0.00           H   new
ATOM      0  HG2 LYS A   5       3.122  -6.448  -1.556  1.00  0.00           H   new
ATOM      0  HG3 LYS A   5       4.843  -6.408  -1.886  1.00  0.00           H   new
ATOM      0  HD2 LYS A   5       5.117  -8.481  -0.470  1.00  0.00           H   new
ATOM      0  HD3 LYS A   5       3.377  -8.540  -0.272  1.00  0.00           H   new
ATOM      0  HE2 LYS A   5       4.045 -10.056  -2.062  1.00  0.00           H   new
ATOM      0  HE3 LYS A   5       3.092  -8.746  -2.729  1.00  0.00           H   new
ATOM      0  HZ1 LYS A   5       5.154  -9.367  -3.970  1.00  0.00           H   new
ATOM      0  HZ2 LYS A   5       4.993  -7.718  -3.599  1.00  0.00           H   new
ATOM      0  HZ3 LYS A   5       6.051  -8.692  -2.696  1.00  0.00           H   new
ATOM     78  N   SER A   6       4.930  -3.581  -2.077  1.00  0.00           N
ATOM     79  CA  SER A   6       5.730  -3.048  -3.113  1.00  0.00           C
ATOM     80  C   SER A   6       5.894  -1.554  -2.886  1.00  0.00           C
ATOM     81  O   SER A   6       4.987  -0.902  -2.351  1.00  0.00           O
ATOM     82  CB  SER A   6       5.043  -3.344  -4.439  1.00  0.00           C
ATOM     83  OG  SER A   6       3.641  -3.056  -4.352  1.00  0.00           O
ATOM      0  H   SER A   6       3.938  -3.629  -2.311  1.00  0.00           H   new
ATOM      0  HA  SER A   6       6.723  -3.497  -3.125  1.00  0.00           H   new
ATOM      0  HB2 SER A   6       5.495  -2.747  -5.231  1.00  0.00           H   new
ATOM      0  HB3 SER A   6       5.190  -4.391  -4.706  1.00  0.00           H   new
ATOM      0  HG  SER A   6       3.213  -3.250  -5.212  1.00  0.00           H   new
ATOM     89  N   ILE A   7       7.034  -1.018  -3.256  1.00  0.00           N
ATOM     90  CA  ILE A   7       7.281   0.392  -3.052  1.00  0.00           C
ATOM     91  C   ILE A   7       6.467   1.238  -4.032  1.00  0.00           C
ATOM     92  O   ILE A   7       6.255   0.831  -5.192  1.00  0.00           O
ATOM     93  CB  ILE A   7       8.800   0.804  -3.102  1.00  0.00           C
ATOM     94  CG1 ILE A   7       9.448   0.686  -4.518  1.00  0.00           C
ATOM     95  CG2 ILE A   7       9.596   0.015  -2.077  1.00  0.00           C
ATOM     96  CD1 ILE A   7       9.613  -0.719  -5.065  1.00  0.00           C
ATOM      0  H   ILE A   7       7.799  -1.530  -3.696  1.00  0.00           H   new
ATOM      0  HA  ILE A   7       6.953   0.593  -2.032  1.00  0.00           H   new
ATOM      0  HB  ILE A   7       8.832   1.865  -2.854  1.00  0.00           H   new
ATOM      0 HG12 ILE A   7       8.842   1.258  -5.221  1.00  0.00           H   new
ATOM      0 HG13 ILE A   7      10.430   1.158  -4.486  1.00  0.00           H   new
ATOM      0 HG21 ILE A   7      10.644   0.311  -2.124  1.00  0.00           H   new
ATOM      0 HG22 ILE A   7       9.206   0.217  -1.079  1.00  0.00           H   new
ATOM      0 HG23 ILE A   7       9.510  -1.050  -2.291  1.00  0.00           H   new
ATOM      0 HD11 ILE A   7      10.073  -0.673  -6.052  1.00  0.00           H   new
ATOM      0 HD12 ILE A   7      10.249  -1.298  -4.395  1.00  0.00           H   new
ATOM      0 HD13 ILE A   7       8.636  -1.197  -5.141  1.00  0.00           H   new
ATOM    108  N   PRO A   8       5.945   2.381  -3.581  1.00  0.00           N
ATOM    109  CA  PRO A   8       6.068   2.843  -2.186  1.00  0.00           C
ATOM    110  C   PRO A   8       5.023   2.177  -1.257  1.00  0.00           C
ATOM    111  O   PRO A   8       3.837   2.083  -1.620  1.00  0.00           O
ATOM    112  CB  PRO A   8       5.786   4.355  -2.293  1.00  0.00           C
ATOM    113  CG  PRO A   8       5.649   4.637  -3.758  1.00  0.00           C
ATOM    114  CD  PRO A   8       5.225   3.352  -4.388  1.00  0.00           C
ATOM      0  HA  PRO A   8       7.040   2.598  -1.757  1.00  0.00           H   new
ATOM      0  HB2 PRO A   8       4.876   4.623  -1.756  1.00  0.00           H   new
ATOM      0  HB3 PRO A   8       6.598   4.937  -1.856  1.00  0.00           H   new
ATOM      0  HG2 PRO A   8       4.913   5.421  -3.937  1.00  0.00           H   new
ATOM      0  HG3 PRO A   8       6.593   4.984  -4.178  1.00  0.00           H   new
ATOM      0  HD2 PRO A   8       4.146   3.207  -4.338  1.00  0.00           H   new
ATOM      0  HD3 PRO A   8       5.505   3.299  -5.440  1.00  0.00           H   new
ATOM    122  N   PRO A   9       5.437   1.696  -0.057  1.00  0.00           N
ATOM    123  CA  PRO A   9       4.530   1.049   0.893  1.00  0.00           C
ATOM    124  C   PRO A   9       3.572   2.055   1.515  1.00  0.00           C
ATOM    125  O   PRO A   9       3.972   2.908   2.327  1.00  0.00           O
ATOM    126  CB  PRO A   9       5.461   0.464   1.972  1.00  0.00           C
ATOM    127  CG  PRO A   9       6.837   0.586   1.415  1.00  0.00           C
ATOM    128  CD  PRO A   9       6.805   1.746   0.471  1.00  0.00           C
ATOM      0  HA  PRO A   9       3.909   0.293   0.412  1.00  0.00           H   new
ATOM      0  HB2 PRO A   9       5.367   1.011   2.910  1.00  0.00           H   new
ATOM      0  HB3 PRO A   9       5.213  -0.576   2.183  1.00  0.00           H   new
ATOM      0  HG2 PRO A   9       7.565   0.751   2.209  1.00  0.00           H   new
ATOM      0  HG3 PRO A   9       7.130  -0.328   0.898  1.00  0.00           H   new
ATOM      0  HD2 PRO A   9       7.008   2.688   0.980  1.00  0.00           H   new
ATOM      0  HD3 PRO A   9       7.548   1.645  -0.320  1.00  0.00           H   new
ATOM    136  N   ARG A  10       2.343   2.003   1.095  1.00  0.00           N
ATOM    137  CA  ARG A  10       1.318   2.906   1.564  1.00  0.00           C
ATOM    138  C   ARG A  10       0.116   2.110   2.014  1.00  0.00           C
ATOM    139  O   ARG A  10      -0.101   1.003   1.527  1.00  0.00           O
ATOM    140  CB  ARG A  10       0.932   3.868   0.445  1.00  0.00           C
ATOM    141  CG  ARG A  10       2.077   4.753  -0.010  1.00  0.00           C
ATOM    142  CD  ARG A  10       1.693   5.598  -1.191  1.00  0.00           C
ATOM    143  NE  ARG A  10       2.793   6.472  -1.614  1.00  0.00           N
ATOM    144  CZ  ARG A  10       2.992   6.895  -2.865  1.00  0.00           C
ATOM    145  NH1 ARG A  10       2.157   6.537  -3.830  1.00  0.00           N
ATOM    146  NH2 ARG A  10       4.026   7.672  -3.144  1.00  0.00           N
ATOM      0  H   ARG A  10       2.013   1.325   0.408  1.00  0.00           H   new
ATOM      0  HA  ARG A  10       1.694   3.485   2.408  1.00  0.00           H   new
ATOM      0  HB2 ARG A  10       0.565   3.295  -0.406  1.00  0.00           H   new
ATOM      0  HB3 ARG A  10       0.109   4.497   0.784  1.00  0.00           H   new
ATOM      0  HG2 ARG A  10       2.387   5.397   0.812  1.00  0.00           H   new
ATOM      0  HG3 ARG A  10       2.935   4.133  -0.270  1.00  0.00           H   new
ATOM      0  HD2 ARG A  10       1.401   4.953  -2.020  1.00  0.00           H   new
ATOM      0  HD3 ARG A  10       0.823   6.204  -0.937  1.00  0.00           H   new
ATOM      0  HE  ARG A  10       3.454   6.779  -0.900  1.00  0.00           H   new
ATOM      0 HH11 ARG A  10       1.360   5.937  -3.618  1.00  0.00           H   new
ATOM      0 HH12 ARG A  10       2.311   6.862  -4.785  1.00  0.00           H   new
ATOM      0 HH21 ARG A  10       4.671   7.948  -2.404  1.00  0.00           H   new
ATOM      0 HH22 ARG A  10       4.178   7.995  -4.099  1.00  0.00           H   new
ATOM    160  N   CYS A  11      -0.652   2.653   2.927  1.00  0.00           N
ATOM    161  CA  CYS A  11      -1.816   1.964   3.449  1.00  0.00           C
ATOM    162  C   CYS A  11      -3.103   2.696   3.114  1.00  0.00           C
ATOM    163  O   CYS A  11      -3.290   3.873   3.455  1.00  0.00           O
ATOM    164  CB  CYS A  11      -1.685   1.732   4.950  1.00  0.00           C
ATOM    165  SG  CYS A  11      -0.285   0.653   5.403  1.00  0.00           S
ATOM      0  H   CYS A  11      -0.493   3.577   3.329  1.00  0.00           H   new
ATOM      0  HA  CYS A  11      -1.866   0.991   2.961  1.00  0.00           H   new
ATOM      0  HB2 CYS A  11      -1.568   2.694   5.449  1.00  0.00           H   new
ATOM      0  HB3 CYS A  11      -2.609   1.290   5.323  1.00  0.00           H   new
ATOM    170  N   PHE A  12      -3.966   2.008   2.430  1.00  0.00           N
ATOM    171  CA  PHE A  12      -5.240   2.523   1.995  1.00  0.00           C
ATOM    172  C   PHE A  12      -6.328   2.124   3.006  1.00  0.00           C
ATOM    173  O   PHE A  12      -6.180   1.109   3.701  1.00  0.00           O
ATOM    174  CB  PHE A  12      -5.546   1.983   0.592  1.00  0.00           C
ATOM    175  CG  PHE A  12      -4.529   2.397  -0.446  1.00  0.00           C
ATOM    176  CD1 PHE A  12      -4.714   3.550  -1.185  1.00  0.00           C
ATOM    177  CD2 PHE A  12      -3.388   1.638  -0.673  1.00  0.00           C
ATOM    178  CE1 PHE A  12      -3.785   3.940  -2.128  1.00  0.00           C
ATOM    179  CE2 PHE A  12      -2.458   2.024  -1.615  1.00  0.00           C
ATOM    180  CZ  PHE A  12      -2.657   3.177  -2.344  1.00  0.00           C
ATOM      0  H   PHE A  12      -3.803   1.042   2.148  1.00  0.00           H   new
ATOM      0  HA  PHE A  12      -5.214   3.612   1.945  1.00  0.00           H   new
ATOM      0  HB2 PHE A  12      -5.591   0.895   0.632  1.00  0.00           H   new
ATOM      0  HB3 PHE A  12      -6.532   2.332   0.284  1.00  0.00           H   new
ATOM      0  HD1 PHE A  12      -5.595   4.153  -1.023  1.00  0.00           H   new
ATOM      0  HD2 PHE A  12      -3.227   0.734  -0.104  1.00  0.00           H   new
ATOM      0  HE1 PHE A  12      -3.942   4.844  -2.698  1.00  0.00           H   new
ATOM      0  HE2 PHE A  12      -1.575   1.424  -1.781  1.00  0.00           H   new
ATOM      0  HZ  PHE A  12      -1.931   3.482  -3.083  1.00  0.00           H   new
ATOM    190  N   PRO A  13      -7.417   2.927   3.134  1.00  0.00           N
ATOM    191  CA  PRO A  13      -8.493   2.715   4.140  1.00  0.00           C
ATOM    192  C   PRO A  13      -9.218   1.365   4.046  1.00  0.00           C
ATOM    193  O   PRO A  13      -9.882   0.941   5.000  1.00  0.00           O
ATOM    194  CB  PRO A  13      -9.482   3.860   3.878  1.00  0.00           C
ATOM    195  CG  PRO A  13      -9.155   4.358   2.515  1.00  0.00           C
ATOM    196  CD  PRO A  13      -7.684   4.135   2.329  1.00  0.00           C
ATOM      0  HA  PRO A  13      -8.060   2.705   5.140  1.00  0.00           H   new
ATOM      0  HB2 PRO A  13     -10.513   3.509   3.932  1.00  0.00           H   new
ATOM      0  HB3 PRO A  13      -9.375   4.650   4.621  1.00  0.00           H   new
ATOM      0  HG2 PRO A  13      -9.728   3.824   1.758  1.00  0.00           H   new
ATOM      0  HG3 PRO A  13      -9.404   5.415   2.417  1.00  0.00           H   new
ATOM      0  HD2 PRO A  13      -7.430   3.983   1.280  1.00  0.00           H   new
ATOM      0  HD3 PRO A  13      -7.101   4.987   2.678  1.00  0.00           H   new
ATOM    204  N   ASP A  14      -9.092   0.683   2.926  1.00  0.00           N
ATOM    205  CA  ASP A  14      -9.744  -0.623   2.754  1.00  0.00           C
ATOM    206  C   ASP A  14      -8.929  -1.718   3.435  1.00  0.00           C
ATOM    207  O   ASP A  14      -9.337  -2.881   3.481  1.00  0.00           O
ATOM    208  CB  ASP A  14      -9.933  -0.978   1.272  1.00  0.00           C
ATOM    209  CG  ASP A  14      -8.636  -1.307   0.560  1.00  0.00           C
ATOM    210  OD1 ASP A  14      -7.855  -0.381   0.282  1.00  0.00           O
ATOM    211  OD2 ASP A  14      -8.400  -2.496   0.248  1.00  0.00           O
ATOM      0  H   ASP A  14      -8.551   0.998   2.121  1.00  0.00           H   new
ATOM      0  HA  ASP A  14     -10.729  -0.553   3.217  1.00  0.00           H   new
ATOM      0  HB2 ASP A  14     -10.608  -1.830   1.194  1.00  0.00           H   new
ATOM      0  HB3 ASP A  14     -10.415  -0.142   0.765  1.00  0.00           H   new
TER     216      ASP A  14