USER  MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3
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+    160:sc=  -0.294   (180deg=-0.471)
USER  MOD Single : A   4 THR OG1 :   rot  105:sc=    0.55
USER  MOD Single : A   5 LYS NZ  :NH3+    180:sc=       0   (180deg=0)
USER  MOD Single : A   6 SER OG  :   rot  180:sc=  0.0284
USER  MOD -----------------------------------------------------------------
ATOM      1  N   GLY A   1      -7.444  -1.038   4.795  1.00  0.00           N
ATOM      2  CA  GLY A   1      -6.460  -1.805   5.516  1.00  0.00           C
ATOM      3  C   GLY A   1      -5.685  -2.652   4.561  1.00  0.00           C
ATOM      4  O   GLY A   1      -5.528  -3.855   4.756  1.00  0.00           O
ATOM      0  H2  GLY A   1      -8.186  -0.721   5.451  1.00  0.00           H   new
ATOM      0  HA2 GLY A   1      -5.787  -1.137   6.054  1.00  0.00           H   new
ATOM      0  HA3 GLY A   1      -6.949  -2.433   6.261  1.00  0.00           H   new
ATOM      8  N   ARG A   2      -5.216  -2.023   3.524  1.00  0.00           N
ATOM      9  CA  ARG A   2      -4.540  -2.700   2.454  1.00  0.00           C
ATOM     10  C   ARG A   2      -3.274  -1.942   2.142  1.00  0.00           C
ATOM     11  O   ARG A   2      -3.341  -0.772   1.838  1.00  0.00           O
ATOM     12  CB  ARG A   2      -5.450  -2.660   1.240  1.00  0.00           C
ATOM     13  CG  ARG A   2      -5.000  -3.479   0.060  1.00  0.00           C
ATOM     14  CD  ARG A   2      -5.900  -3.224  -1.133  1.00  0.00           C
ATOM     15  NE  ARG A   2      -7.327  -3.385  -0.807  1.00  0.00           N
ATOM     16  CZ  ARG A   2      -8.256  -3.841  -1.646  1.00  0.00           C
ATOM     17  NH1 ARG A   2      -7.927  -4.233  -2.879  1.00  0.00           N
ATOM     18  NH2 ARG A   2      -9.520  -3.892  -1.252  1.00  0.00           N
ATOM      0  H   ARG A   2      -5.292  -1.014   3.395  1.00  0.00           H   new
ATOM      0  HA  ARG A   2      -4.302  -3.729   2.723  1.00  0.00           H   new
ATOM      0  HB2 ARG A   2      -6.441  -3.002   1.540  1.00  0.00           H   new
ATOM      0  HB3 ARG A   2      -5.554  -1.623   0.921  1.00  0.00           H   new
ATOM      0  HG2 ARG A   2      -3.970  -3.229  -0.193  1.00  0.00           H   new
ATOM      0  HG3 ARG A   2      -5.017  -4.538   0.317  1.00  0.00           H   new
ATOM      0  HD2 ARG A   2      -5.727  -2.214  -1.505  1.00  0.00           H   new
ATOM      0  HD3 ARG A   2      -5.635  -3.910  -1.937  1.00  0.00           H   new
ATOM      0  HE  ARG A   2      -7.627  -3.128   0.133  1.00  0.00           H   new
ATOM      0 HH11 ARG A   2      -6.956  -4.185  -3.187  1.00  0.00           H   new
ATOM      0 HH12 ARG A   2      -8.647  -4.580  -3.513  1.00  0.00           H   new
ATOM      0 HH21 ARG A   2      -9.775  -3.584  -0.314  1.00  0.00           H   new
ATOM      0 HH22 ARG A   2     -10.239  -4.240  -1.887  1.00  0.00           H   new
ATOM     32  N   CYS A   3      -2.153  -2.570   2.223  1.00  0.00           N
ATOM     33  CA  CYS A   3      -0.912  -1.891   1.933  1.00  0.00           C
ATOM     34  C   CYS A   3      -0.204  -2.582   0.794  1.00  0.00           C
ATOM     35  O   CYS A   3      -0.296  -3.813   0.654  1.00  0.00           O
ATOM     36  CB  CYS A   3      -0.015  -1.832   3.177  1.00  0.00           C
ATOM     37  SG  CYS A   3      -0.784  -1.003   4.627  1.00  0.00           S
ATOM      0  H   CYS A   3      -2.056  -3.551   2.486  1.00  0.00           H   new
ATOM      0  HA  CYS A   3      -1.136  -0.866   1.638  1.00  0.00           H   new
ATOM      0  HB2 CYS A   3       0.262  -2.848   3.459  1.00  0.00           H   new
ATOM      0  HB3 CYS A   3       0.907  -1.309   2.921  1.00  0.00           H   new
ATOM     42  N   THR A   4       0.437  -1.811  -0.055  1.00  0.00           N
ATOM     43  CA  THR A   4       1.196  -2.364  -1.143  1.00  0.00           C
ATOM     44  C   THR A   4       2.464  -3.006  -0.595  1.00  0.00           C
ATOM     45  O   THR A   4       3.032  -2.530   0.401  1.00  0.00           O
ATOM     46  CB  THR A   4       1.565  -1.271  -2.179  1.00  0.00           C
ATOM     47  OG1 THR A   4       2.295  -0.219  -1.536  1.00  0.00           O
ATOM     48  CG2 THR A   4       0.313  -0.695  -2.824  1.00  0.00           C
ATOM      0  H   THR A   4       0.445  -0.792  -0.008  1.00  0.00           H   new
ATOM      0  HA  THR A   4       0.587  -3.115  -1.647  1.00  0.00           H   new
ATOM      0  HB  THR A   4       2.181  -1.727  -2.954  1.00  0.00           H   new
ATOM      0  HG1 THR A   4       3.244  -0.290  -1.769  1.00  0.00           H   new
ATOM      0 HG21 THR A   4       0.595   0.070  -3.547  1.00  0.00           H   new
ATOM      0 HG22 THR A   4      -0.234  -1.490  -3.331  1.00  0.00           H   new
ATOM      0 HG23 THR A   4      -0.321  -0.252  -2.056  1.00  0.00           H   new
ATOM     56  N   LYS A   5       2.890  -4.084  -1.206  1.00  0.00           N
ATOM     57  CA  LYS A   5       4.096  -4.768  -0.781  1.00  0.00           C
ATOM     58  C   LYS A   5       5.304  -4.101  -1.425  1.00  0.00           C
ATOM     59  O   LYS A   5       6.451  -4.251  -0.969  1.00  0.00           O
ATOM     60  CB  LYS A   5       4.026  -6.260  -1.132  1.00  0.00           C
ATOM     61  CG  LYS A   5       3.865  -6.551  -2.625  1.00  0.00           C
ATOM     62  CD  LYS A   5       3.667  -8.033  -2.896  1.00  0.00           C
ATOM     63  CE  LYS A   5       4.850  -8.864  -2.438  1.00  0.00           C
ATOM     64  NZ  LYS A   5       4.622 -10.306  -2.646  1.00  0.00           N
ATOM      0  H   LYS A   5       2.420  -4.512  -2.004  1.00  0.00           H   new
ATOM      0  HA  LYS A   5       4.192  -4.696   0.302  1.00  0.00           H   new
ATOM      0  HB2 LYS A   5       4.933  -6.748  -0.775  1.00  0.00           H   new
ATOM      0  HB3 LYS A   5       3.190  -6.708  -0.595  1.00  0.00           H   new
ATOM      0  HG2 LYS A   5       3.012  -5.994  -3.013  1.00  0.00           H   new
ATOM      0  HG3 LYS A   5       4.747  -6.199  -3.161  1.00  0.00           H   new
ATOM      0  HD2 LYS A   5       2.766  -8.376  -2.387  1.00  0.00           H   new
ATOM      0  HD3 LYS A   5       3.509  -8.187  -3.963  1.00  0.00           H   new
ATOM      0  HE2 LYS A   5       5.743  -8.555  -2.982  1.00  0.00           H   new
ATOM      0  HE3 LYS A   5       5.039  -8.675  -1.381  1.00  0.00           H   new
ATOM      0  HZ1 LYS A   5       5.453 -10.839  -2.320  1.00  0.00           H   new
ATOM      0  HZ2 LYS A   5       3.785 -10.606  -2.107  1.00  0.00           H   new
ATOM      0  HZ3 LYS A   5       4.467 -10.491  -3.658  1.00  0.00           H   new
ATOM     78  N   SER A   6       5.027  -3.366  -2.473  1.00  0.00           N
ATOM     79  CA  SER A   6       6.007  -2.618  -3.183  1.00  0.00           C
ATOM     80  C   SER A   6       6.197  -1.277  -2.495  1.00  0.00           C
ATOM     81  O   SER A   6       5.216  -0.661  -2.052  1.00  0.00           O
ATOM     82  CB  SER A   6       5.501  -2.423  -4.606  1.00  0.00           C
ATOM     83  OG  SER A   6       4.164  -1.910  -4.591  1.00  0.00           O
ATOM      0  H   SER A   6       4.086  -3.276  -2.857  1.00  0.00           H   new
ATOM      0  HA  SER A   6       6.965  -3.137  -3.202  1.00  0.00           H   new
ATOM      0  HB2 SER A   6       6.156  -1.735  -5.141  1.00  0.00           H   new
ATOM      0  HB3 SER A   6       5.528  -3.372  -5.142  1.00  0.00           H   new
ATOM      0  HG  SER A   6       3.850  -1.787  -5.511  1.00  0.00           H   new
ATOM     89  N   ILE A   7       7.427  -0.835  -2.385  1.00  0.00           N
ATOM     90  CA  ILE A   7       7.707   0.441  -1.766  1.00  0.00           C
ATOM     91  C   ILE A   7       7.500   1.567  -2.784  1.00  0.00           C
ATOM     92  O   ILE A   7       7.790   1.388  -3.976  1.00  0.00           O
ATOM     93  CB  ILE A   7       9.137   0.504  -1.164  1.00  0.00           C
ATOM     94  CG1 ILE A   7      10.201   0.225  -2.238  1.00  0.00           C
ATOM     95  CG2 ILE A   7       9.261  -0.477  -0.003  1.00  0.00           C
ATOM     96  CD1 ILE A   7      11.620   0.297  -1.734  1.00  0.00           C
ATOM      0  H   ILE A   7       8.250  -1.339  -2.715  1.00  0.00           H   new
ATOM      0  HA  ILE A   7       7.011   0.567  -0.937  1.00  0.00           H   new
ATOM      0  HB  ILE A   7       9.309   1.512  -0.786  1.00  0.00           H   new
ATOM      0 HG12 ILE A   7      10.026  -0.765  -2.658  1.00  0.00           H   new
ATOM      0 HG13 ILE A   7      10.079   0.942  -3.050  1.00  0.00           H   new
ATOM      0 HG21 ILE A   7      10.268  -0.425   0.412  1.00  0.00           H   new
ATOM      0 HG22 ILE A   7       8.536  -0.220   0.770  1.00  0.00           H   new
ATOM      0 HG23 ILE A   7       9.068  -1.489  -0.359  1.00  0.00           H   new
ATOM      0 HD11 ILE A   7      12.308   0.088  -2.553  1.00  0.00           H   new
ATOM      0 HD12 ILE A   7      11.816   1.294  -1.341  1.00  0.00           H   new
ATOM      0 HD13 ILE A   7      11.763  -0.439  -0.943  1.00  0.00           H   new
ATOM    108  N   PRO A   8       6.958   2.711  -2.367  1.00  0.00           N
ATOM    109  CA  PRO A   8       6.550   2.963  -0.985  1.00  0.00           C
ATOM    110  C   PRO A   8       5.213   2.284  -0.662  1.00  0.00           C
ATOM    111  O   PRO A   8       4.307   2.254  -1.520  1.00  0.00           O
ATOM    112  CB  PRO A   8       6.389   4.493  -0.920  1.00  0.00           C
ATOM    113  CG  PRO A   8       6.797   5.008  -2.264  1.00  0.00           C
ATOM    114  CD  PRO A   8       6.687   3.863  -3.217  1.00  0.00           C
ATOM      0  HA  PRO A   8       7.272   2.571  -0.269  1.00  0.00           H   new
ATOM      0  HB2 PRO A   8       5.359   4.768  -0.693  1.00  0.00           H   new
ATOM      0  HB3 PRO A   8       7.013   4.918  -0.134  1.00  0.00           H   new
ATOM      0  HG2 PRO A   8       6.154   5.832  -2.574  1.00  0.00           H   new
ATOM      0  HG3 PRO A   8       7.817   5.392  -2.237  1.00  0.00           H   new
ATOM      0  HD2 PRO A   8       5.697   3.808  -3.671  1.00  0.00           H   new
ATOM      0  HD3 PRO A   8       7.407   3.944  -4.031  1.00  0.00           H   new
ATOM    122  N   PRO A   9       5.072   1.710   0.549  1.00  0.00           N
ATOM    123  CA  PRO A   9       3.844   1.039   0.968  1.00  0.00           C
ATOM    124  C   PRO A   9       2.664   1.998   1.034  1.00  0.00           C
ATOM    125  O   PRO A   9       2.594   2.868   1.906  1.00  0.00           O
ATOM    126  CB  PRO A   9       4.163   0.497   2.368  1.00  0.00           C
ATOM    127  CG  PRO A   9       5.646   0.498   2.445  1.00  0.00           C
ATOM    128  CD  PRO A   9       6.094   1.657   1.609  1.00  0.00           C
ATOM      0  HA  PRO A   9       3.555   0.261   0.261  1.00  0.00           H   new
ATOM      0  HB2 PRO A   9       3.726   1.125   3.145  1.00  0.00           H   new
ATOM      0  HB3 PRO A   9       3.760  -0.507   2.505  1.00  0.00           H   new
ATOM      0  HG2 PRO A   9       5.985   0.605   3.476  1.00  0.00           H   new
ATOM      0  HG3 PRO A   9       6.058  -0.438   2.069  1.00  0.00           H   new
ATOM      0  HD2 PRO A   9       6.128   2.582   2.185  1.00  0.00           H   new
ATOM      0  HD3 PRO A   9       7.092   1.499   1.201  1.00  0.00           H   new
ATOM    136  N   ARG A  10       1.783   1.865   0.090  1.00  0.00           N
ATOM    137  CA  ARG A  10       0.594   2.650   0.014  1.00  0.00           C
ATOM    138  C   ARG A  10      -0.492   1.913   0.746  1.00  0.00           C
ATOM    139  O   ARG A  10      -0.935   0.851   0.313  1.00  0.00           O
ATOM    140  CB  ARG A  10       0.208   2.876  -1.461  1.00  0.00           C
ATOM    141  CG  ARG A  10      -1.079   3.678  -1.735  1.00  0.00           C
ATOM    142  CD  ARG A  10      -1.063   5.082  -1.137  1.00  0.00           C
ATOM    143  NE  ARG A  10      -1.478   5.110   0.275  1.00  0.00           N
ATOM    144  CZ  ARG A  10      -1.009   5.945   1.217  1.00  0.00           C
ATOM    145  NH1 ARG A  10      -0.020   6.787   0.950  1.00  0.00           N
ATOM    146  NH2 ARG A  10      -1.541   5.921   2.427  1.00  0.00           N
ATOM      0  H   ARG A  10       1.876   1.189  -0.668  1.00  0.00           H   new
ATOM      0  HA  ARG A  10       0.747   3.628   0.470  1.00  0.00           H   new
ATOM      0  HB2 ARG A  10       1.036   3.387  -1.953  1.00  0.00           H   new
ATOM      0  HB3 ARG A  10       0.107   1.901  -1.937  1.00  0.00           H   new
ATOM      0  HG2 ARG A  10      -1.228   3.753  -2.812  1.00  0.00           H   new
ATOM      0  HG3 ARG A  10      -1.931   3.130  -1.332  1.00  0.00           H   new
ATOM      0  HD2 ARG A  10      -0.058   5.496  -1.223  1.00  0.00           H   new
ATOM      0  HD3 ARG A  10      -1.724   5.726  -1.717  1.00  0.00           H   new
ATOM      0  HE  ARG A  10      -2.185   4.435   0.564  1.00  0.00           H   new
ATOM      0 HH11 ARG A  10       0.396   6.807   0.019  1.00  0.00           H   new
ATOM      0 HH12 ARG A  10       0.325   7.415   1.676  1.00  0.00           H   new
ATOM      0 HH21 ARG A  10      -2.300   5.273   2.638  1.00  0.00           H   new
ATOM      0 HH22 ARG A  10      -1.193   6.551   3.150  1.00  0.00           H   new
ATOM    160  N   CYS A  11      -0.847   2.418   1.879  1.00  0.00           N
ATOM    161  CA  CYS A  11      -1.892   1.847   2.653  1.00  0.00           C
ATOM    162  C   CYS A  11      -3.196   2.536   2.340  1.00  0.00           C
ATOM    163  O   CYS A  11      -3.302   3.758   2.434  1.00  0.00           O
ATOM    164  CB  CYS A  11      -1.556   1.897   4.141  1.00  0.00           C
ATOM    165  SG  CYS A  11      -0.078   0.906   4.589  1.00  0.00           S
ATOM      0  H   CYS A  11      -0.416   3.244   2.295  1.00  0.00           H   new
ATOM      0  HA  CYS A  11      -1.999   0.795   2.391  1.00  0.00           H   new
ATOM      0  HB2 CYS A  11      -1.391   2.934   4.434  1.00  0.00           H   new
ATOM      0  HB3 CYS A  11      -2.412   1.537   4.711  1.00  0.00           H   new
ATOM    170  N   PHE A  12      -4.133   1.763   1.882  1.00  0.00           N
ATOM    171  CA  PHE A  12      -5.442   2.226   1.532  1.00  0.00           C
ATOM    172  C   PHE A  12      -6.353   2.070   2.749  1.00  0.00           C
ATOM    173  O   PHE A  12      -6.166   1.123   3.539  1.00  0.00           O
ATOM    174  CB  PHE A  12      -5.988   1.402   0.353  1.00  0.00           C
ATOM    175  CG  PHE A  12      -5.118   1.420  -0.881  1.00  0.00           C
ATOM    176  CD1 PHE A  12      -4.177   0.422  -1.103  1.00  0.00           C
ATOM    177  CD2 PHE A  12      -5.247   2.424  -1.821  1.00  0.00           C
ATOM    178  CE1 PHE A  12      -3.385   0.431  -2.233  1.00  0.00           C
ATOM    179  CE2 PHE A  12      -4.455   2.439  -2.954  1.00  0.00           C
ATOM    180  CZ  PHE A  12      -3.524   1.440  -3.160  1.00  0.00           C
ATOM      0  H   PHE A  12      -4.004   0.762   1.737  1.00  0.00           H   new
ATOM      0  HA  PHE A  12      -5.402   3.273   1.233  1.00  0.00           H   new
ATOM      0  HB2 PHE A  12      -6.116   0.369   0.677  1.00  0.00           H   new
ATOM      0  HB3 PHE A  12      -6.977   1.778   0.090  1.00  0.00           H   new
ATOM      0  HD1 PHE A  12      -4.064  -0.373  -0.380  1.00  0.00           H   new
ATOM      0  HD2 PHE A  12      -5.975   3.207  -1.669  1.00  0.00           H   new
ATOM      0  HE1 PHE A  12      -2.658  -0.352  -2.390  1.00  0.00           H   new
ATOM      0  HE2 PHE A  12      -4.564   3.232  -3.678  1.00  0.00           H   new
ATOM      0  HZ  PHE A  12      -2.906   1.450  -4.046  1.00  0.00           H   new
ATOM    190  N   PRO A  13      -7.320   2.998   2.926  1.00  0.00           N
ATOM    191  CA  PRO A  13      -8.292   3.034   4.056  1.00  0.00           C
ATOM    192  C   PRO A  13      -8.897   1.679   4.488  1.00  0.00           C
ATOM    193  O   PRO A  13      -9.213   1.490   5.660  1.00  0.00           O
ATOM    194  CB  PRO A  13      -9.383   3.943   3.520  1.00  0.00           C
ATOM    195  CG  PRO A  13      -8.654   4.924   2.684  1.00  0.00           C
ATOM    196  CD  PRO A  13      -7.527   4.166   2.034  1.00  0.00           C
ATOM      0  HA  PRO A  13      -7.791   3.364   4.966  1.00  0.00           H   new
ATOM      0  HB2 PRO A  13     -10.115   3.386   2.935  1.00  0.00           H   new
ATOM      0  HB3 PRO A  13      -9.927   4.433   4.328  1.00  0.00           H   new
ATOM      0  HG2 PRO A  13      -9.313   5.362   1.934  1.00  0.00           H   new
ATOM      0  HG3 PRO A  13      -8.272   5.745   3.291  1.00  0.00           H   new
ATOM      0  HD2 PRO A  13      -7.786   3.855   1.022  1.00  0.00           H   new
ATOM      0  HD3 PRO A  13      -6.627   4.776   1.959  1.00  0.00           H   new
ATOM    204  N   ASP A  14      -9.023   0.736   3.569  1.00  0.00           N
ATOM    205  CA  ASP A  14      -9.628  -0.565   3.891  1.00  0.00           C
ATOM    206  C   ASP A  14      -8.683  -1.449   4.691  1.00  0.00           C
ATOM    207  O   ASP A  14      -9.090  -2.476   5.223  1.00  0.00           O
ATOM    208  CB  ASP A  14     -10.126  -1.320   2.636  1.00  0.00           C
ATOM    209  CG  ASP A  14      -9.031  -1.779   1.684  1.00  0.00           C
ATOM    210  OD1 ASP A  14      -8.520  -0.943   0.911  1.00  0.00           O
ATOM    211  OD2 ASP A  14      -8.708  -3.004   1.654  1.00  0.00           O
ATOM      0  H   ASP A  14      -8.720   0.836   2.600  1.00  0.00           H   new
ATOM      0  HA  ASP A  14     -10.498  -0.339   4.508  1.00  0.00           H   new
ATOM      0  HB2 ASP A  14     -10.696  -2.192   2.957  1.00  0.00           H   new
ATOM      0  HB3 ASP A  14     -10.813  -0.673   2.090  1.00  0.00           H   new