USER  MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2
USER  MOD reduce.3.24.130724 removed 79 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   2 LYS NZ  :NH3+    180:sc=       0   (180deg=0)
USER  MOD Single : A   5 LYS NZ  :NH3+    180:sc=       0   (180deg=0)
USER  MOD Single : A   7 TYR OH  :   rot  180:sc=       0
USER  MOD Single : A  10 MET CE  :methyl -133:sc=   -2.43!  (180deg=-5.39!)
USER  MOD -----------------------------------------------------------------
ATOM     11  N   LYS A   2      -4.361   3.656   1.933  1.00  0.00           N
ATOM     12  CA  LYS A   2      -5.643   2.982   1.830  1.00  0.00           C
ATOM     13  C   LYS A   2      -5.456   1.648   1.103  1.00  0.00           C
ATOM     14  O   LYS A   2      -6.262   0.732   1.261  1.00  0.00           O
ATOM     15  CB  LYS A   2      -6.680   3.898   1.175  1.00  0.00           C
ATOM     16  CG  LYS A   2      -6.975   5.111   2.059  1.00  0.00           C
ATOM     17  CD  LYS A   2      -7.846   4.720   3.254  1.00  0.00           C
ATOM     18  CE  LYS A   2      -8.017   5.897   4.217  1.00  0.00           C
ATOM     19  NZ  LYS A   2      -8.980   5.556   5.287  1.00  0.00           N
ATOM      0  HA  LYS A   2      -6.034   2.754   2.822  1.00  0.00           H   new
ATOM      0  HB2 LYS A   2      -6.314   4.231   0.204  1.00  0.00           H   new
ATOM      0  HB3 LYS A   2      -7.600   3.342   0.995  1.00  0.00           H   new
ATOM      0  HG2 LYS A   2      -6.039   5.544   2.413  1.00  0.00           H   new
ATOM      0  HG3 LYS A   2      -7.480   5.879   1.472  1.00  0.00           H   new
ATOM      0  HD2 LYS A   2      -8.823   4.388   2.903  1.00  0.00           H   new
ATOM      0  HD3 LYS A   2      -7.393   3.879   3.779  1.00  0.00           H   new
ATOM      0  HE2 LYS A   2      -7.054   6.158   4.656  1.00  0.00           H   new
ATOM      0  HE3 LYS A   2      -8.366   6.773   3.671  1.00  0.00           H   new
ATOM      0  HZ1 LYS A   2      -9.084   6.366   5.931  1.00  0.00           H   new
ATOM      0  HZ2 LYS A   2      -9.903   5.329   4.864  1.00  0.00           H   new
ATOM      0  HZ3 LYS A   2      -8.631   4.733   5.819  1.00  0.00           H   new
ATOM     32  N   PHE A   3      -4.387   1.581   0.322  1.00  0.00           N
ATOM     33  CA  PHE A   3      -4.083   0.375  -0.428  1.00  0.00           C
ATOM     34  C   PHE A   3      -3.614  -0.746   0.501  1.00  0.00           C
ATOM     35  O   PHE A   3      -3.766  -1.925   0.184  1.00  0.00           O
ATOM     36  CB  PHE A   3      -2.952   0.725  -1.397  1.00  0.00           C
ATOM     37  CG  PHE A   3      -1.650   1.141  -0.710  1.00  0.00           C
ATOM     38  CD1 PHE A   3      -0.787   0.193  -0.256  1.00  0.00           C
ATOM     39  CD2 PHE A   3      -1.356   2.459  -0.552  1.00  0.00           C
ATOM     40  CE1 PHE A   3       0.421   0.578   0.381  1.00  0.00           C
ATOM     41  CE2 PHE A   3      -0.147   2.846   0.086  1.00  0.00           C
ATOM     42  CZ  PHE A   3       0.715   1.897   0.539  1.00  0.00           C
ATOM      0  H   PHE A   3      -3.721   2.343   0.193  1.00  0.00           H   new
ATOM      0  HA  PHE A   3      -4.974   0.027  -0.950  1.00  0.00           H   new
ATOM      0  HB2 PHE A   3      -2.755  -0.136  -2.035  1.00  0.00           H   new
ATOM      0  HB3 PHE A   3      -3.282   1.535  -2.047  1.00  0.00           H   new
ATOM      0  HD1 PHE A   3      -1.021  -0.854  -0.380  1.00  0.00           H   new
ATOM      0  HD2 PHE A   3      -2.042   3.212  -0.912  1.00  0.00           H   new
ATOM      0  HE1 PHE A   3       1.107  -0.175   0.740  1.00  0.00           H   new
ATOM      0  HE2 PHE A   3       0.087   3.893   0.211  1.00  0.00           H   new
ATOM      0  HZ  PHE A   3       1.634   2.191   1.025  1.00  0.00           H   new
ATOM     52  N   ASP A   4      -3.055  -0.339   1.631  1.00  0.00           N
ATOM     53  CA  ASP A   4      -2.562  -1.294   2.608  1.00  0.00           C
ATOM     54  C   ASP A   4      -3.714  -1.726   3.517  1.00  0.00           C
ATOM     55  O   ASP A   4      -3.660  -2.792   4.131  1.00  0.00           O
ATOM     56  CB  ASP A   4      -1.475  -0.673   3.487  1.00  0.00           C
ATOM     57  CG  ASP A   4      -0.615  -1.676   4.259  1.00  0.00           C
ATOM     58  OD1 ASP A   4      -0.731  -2.896   4.069  1.00  0.00           O
ATOM     59  OD2 ASP A   4       0.212  -1.152   5.099  1.00  0.00           O
ATOM      0  H   ASP A   4      -2.933   0.640   1.892  1.00  0.00           H   new
ATOM      0  HA  ASP A   4      -2.146  -2.144   2.068  1.00  0.00           H   new
ATOM      0  HB2 ASP A   4      -0.823  -0.067   2.858  1.00  0.00           H   new
ATOM      0  HB3 ASP A   4      -1.948   0.002   4.200  1.00  0.00           H   new
ATOM     65  N   LYS A   5      -4.730  -0.878   3.575  1.00  0.00           N
ATOM     66  CA  LYS A   5      -5.894  -1.160   4.399  1.00  0.00           C
ATOM     67  C   LYS A   5      -6.752  -2.227   3.716  1.00  0.00           C
ATOM     68  O   LYS A   5      -7.446  -2.991   4.384  1.00  0.00           O
ATOM     69  CB  LYS A   5      -6.653   0.132   4.712  1.00  0.00           C
ATOM     70  CG  LYS A   5      -6.876   0.286   6.218  1.00  0.00           C
ATOM     71  CD  LYS A   5      -7.621   1.585   6.532  1.00  0.00           C
ATOM     72  CE  LYS A   5      -9.132   1.398   6.385  1.00  0.00           C
ATOM     73  NZ  LYS A   5      -9.770   1.268   7.714  1.00  0.00           N
ATOM      0  H   LYS A   5      -4.772   0.004   3.065  1.00  0.00           H   new
ATOM      0  HA  LYS A   5      -5.589  -1.566   5.363  1.00  0.00           H   new
ATOM      0  HB2 LYS A   5      -6.093   0.988   4.334  1.00  0.00           H   new
ATOM      0  HB3 LYS A   5      -7.614   0.127   4.197  1.00  0.00           H   new
ATOM      0  HG2 LYS A   5      -7.446  -0.564   6.594  1.00  0.00           H   new
ATOM      0  HG3 LYS A   5      -5.916   0.279   6.734  1.00  0.00           H   new
ATOM      0  HD2 LYS A   5      -7.388   1.906   7.547  1.00  0.00           H   new
ATOM      0  HD3 LYS A   5      -7.281   2.375   5.862  1.00  0.00           H   new
ATOM      0  HE2 LYS A   5      -9.559   2.247   5.851  1.00  0.00           H   new
ATOM      0  HE3 LYS A   5      -9.338   0.510   5.788  1.00  0.00           H   new
ATOM      0  HZ1 LYS A   5     -10.796   1.142   7.596  1.00  0.00           H   new
ATOM      0  HZ2 LYS A   5      -9.375   0.444   8.210  1.00  0.00           H   new
ATOM      0  HZ3 LYS A   5      -9.589   2.127   8.272  1.00  0.00           H   new
ATOM     86  N   PHE A   6      -6.674  -2.245   2.394  1.00  0.00           N
ATOM     87  CA  PHE A   6      -7.434  -3.207   1.613  1.00  0.00           C
ATOM     88  C   PHE A   6      -7.014  -4.639   1.947  1.00  0.00           C
ATOM     89  O   PHE A   6      -7.839  -5.552   1.935  1.00  0.00           O
ATOM     90  CB  PHE A   6      -7.129  -2.929   0.140  1.00  0.00           C
ATOM     91  CG  PHE A   6      -8.207  -2.113  -0.576  1.00  0.00           C
ATOM     92  CD1 PHE A   6      -9.361  -2.713  -0.974  1.00  0.00           C
ATOM     93  CD2 PHE A   6      -8.012  -0.788  -0.814  1.00  0.00           C
ATOM     94  CE1 PHE A   6     -10.362  -1.956  -1.639  1.00  0.00           C
ATOM     95  CE2 PHE A   6      -9.013  -0.032  -1.478  1.00  0.00           C
ATOM     96  CZ  PHE A   6     -10.167  -0.631  -1.877  1.00  0.00           C
ATOM      0  H   PHE A   6      -6.097  -1.609   1.844  1.00  0.00           H   new
ATOM      0  HA  PHE A   6      -8.497  -3.108   1.834  1.00  0.00           H   new
ATOM      0  HB2 PHE A   6      -6.180  -2.398   0.070  1.00  0.00           H   new
ATOM      0  HB3 PHE A   6      -7.002  -3.879  -0.380  1.00  0.00           H   new
ATOM      0  HD1 PHE A   6      -9.516  -3.765  -0.784  1.00  0.00           H   new
ATOM      0  HD2 PHE A   6      -7.096  -0.311  -0.498  1.00  0.00           H   new
ATOM      0  HE1 PHE A   6     -11.278  -2.432  -1.956  1.00  0.00           H   new
ATOM      0  HE2 PHE A   6      -8.858   1.020  -1.667  1.00  0.00           H   new
ATOM      0  HZ  PHE A   6     -10.928  -0.055  -2.382  1.00  0.00           H   new
ATOM    106  N   TYR A   7      -5.729  -4.793   2.237  1.00  0.00           N
ATOM    107  CA  TYR A   7      -5.190  -6.099   2.574  1.00  0.00           C
ATOM    108  C   TYR A   7      -5.593  -6.511   3.991  1.00  0.00           C
ATOM    109  O   TYR A   7      -5.660  -7.698   4.302  1.00  0.00           O
ATOM    110  CB  TYR A   7      -3.668  -5.955   2.511  1.00  0.00           C
ATOM    111  CG  TYR A   7      -3.098  -5.980   1.091  1.00  0.00           C
ATOM    112  CD1 TYR A   7      -3.377  -7.041   0.254  1.00  0.00           C
ATOM    113  CD2 TYR A   7      -2.306  -4.941   0.647  1.00  0.00           C
ATOM    114  CE1 TYR A   7      -2.842  -7.064  -1.082  1.00  0.00           C
ATOM    115  CE2 TYR A   7      -1.771  -4.963  -0.690  1.00  0.00           C
ATOM    116  CZ  TYR A   7      -2.065  -6.025  -1.488  1.00  0.00           C
ATOM    117  OH  TYR A   7      -1.559  -6.047  -2.751  1.00  0.00           O
ATOM      0  H   TYR A   7      -5.047  -4.035   2.245  1.00  0.00           H   new
ATOM      0  HA  TYR A   7      -5.568  -6.858   1.889  1.00  0.00           H   new
ATOM      0  HB2 TYR A   7      -3.382  -5.018   2.990  1.00  0.00           H   new
ATOM      0  HB3 TYR A   7      -3.213  -6.760   3.088  1.00  0.00           H   new
ATOM      0  HD1 TYR A   7      -3.997  -7.854   0.601  1.00  0.00           H   new
ATOM      0  HD2 TYR A   7      -2.087  -4.111   1.302  1.00  0.00           H   new
ATOM      0  HE1 TYR A   7      -3.053  -7.888  -1.747  1.00  0.00           H   new
ATOM      0  HE2 TYR A   7      -1.151  -4.156  -1.051  1.00  0.00           H   new
ATOM      0  HH  TYR A   7      -1.024  -5.240  -2.903  1.00  0.00           H   new
ATOM    127  N   GLY A   8      -5.851  -5.505   4.814  1.00  0.00           N
ATOM    128  CA  GLY A   8      -6.246  -5.747   6.192  1.00  0.00           C
ATOM    129  C   GLY A   8      -7.713  -6.173   6.274  1.00  0.00           C
ATOM    130  O   GLY A   8      -8.109  -6.867   7.209  1.00  0.00           O
ATOM      0  H   GLY A   8      -5.794  -4.521   4.553  1.00  0.00           H   new
ATOM      0  HA2 GLY A   8      -5.614  -6.522   6.625  1.00  0.00           H   new
ATOM      0  HA3 GLY A   8      -6.092  -4.844   6.782  1.00  0.00           H   new
ATOM    134  N   LEU A   9      -8.479  -5.740   5.283  1.00  0.00           N
ATOM    135  CA  LEU A   9      -9.893  -6.068   5.233  1.00  0.00           C
ATOM    136  C   LEU A   9     -10.072  -7.431   4.561  1.00  0.00           C
ATOM    137  O   LEU A   9     -11.083  -8.102   4.769  1.00  0.00           O
ATOM    138  CB  LEU A   9     -10.680  -4.942   4.559  1.00  0.00           C
ATOM    139  CG  LEU A   9     -11.159  -3.816   5.478  1.00  0.00           C
ATOM    140  CD1 LEU A   9     -12.272  -4.302   6.407  1.00  0.00           C
ATOM    141  CD2 LEU A   9      -9.989  -3.208   6.253  1.00  0.00           C
ATOM      0  H   LEU A   9      -8.147  -5.165   4.509  1.00  0.00           H   new
ATOM      0  HA  LEU A   9     -10.301  -6.153   6.240  1.00  0.00           H   new
ATOM      0  HB2 LEU A   9     -10.057  -4.507   3.778  1.00  0.00           H   new
ATOM      0  HB3 LEU A   9     -11.550  -5.377   4.067  1.00  0.00           H   new
ATOM      0  HG  LEU A   9     -11.581  -3.025   4.858  1.00  0.00           H   new
ATOM      0 HD11 LEU A   9     -12.594  -3.482   7.049  1.00  0.00           H   new
ATOM      0 HD12 LEU A   9     -13.116  -4.650   5.812  1.00  0.00           H   new
ATOM      0 HD13 LEU A   9     -11.900  -5.121   7.023  1.00  0.00           H   new
ATOM      0 HD21 LEU A   9     -10.356  -2.410   6.899  1.00  0.00           H   new
ATOM      0 HD22 LEU A   9      -9.516  -3.979   6.861  1.00  0.00           H   new
ATOM      0 HD23 LEU A   9      -9.260  -2.801   5.552  1.00  0.00           H   new
ATOM    153  N   MET A  10      -9.076  -7.801   3.769  1.00  0.00           N
ATOM    154  CA  MET A  10      -9.111  -9.071   3.066  1.00  0.00           C
ATOM    155  C   MET A  10      -8.467 -10.179   3.903  1.00  0.00           C
ATOM    156  O   MET A  10      -9.122 -10.778   4.754  1.00  0.00           O
ATOM    157  CB  MET A  10      -8.368  -8.939   1.736  1.00  0.00           C
ATOM    158  CG  MET A  10      -6.883  -9.270   1.902  1.00  0.00           C
ATOM    159  SD  MET A  10      -6.581 -10.967   1.439  1.00  0.00           S
ATOM    160  CE  MET A  10      -6.028 -11.622   3.004  1.00  0.00           C
ATOM      0  H   MET A  10      -8.240  -7.243   3.599  1.00  0.00           H   new
ATOM      0  HA  MET A  10     -10.153  -9.336   2.886  1.00  0.00           H   new
ATOM      0  HB2 MET A  10      -8.813  -9.607   0.999  1.00  0.00           H   new
ATOM      0  HB3 MET A  10      -8.477  -7.924   1.353  1.00  0.00           H   new
ATOM      0  HG2 MET A  10      -6.282  -8.603   1.284  1.00  0.00           H   new
ATOM      0  HG3 MET A  10      -6.579  -9.107   2.936  1.00  0.00           H   new
ATOM      0  HE1 MET A  10      -5.124 -12.212   2.853  1.00  0.00           H   new
ATOM      0  HE2 MET A  10      -5.815 -10.800   3.687  1.00  0.00           H   new
ATOM      0  HE3 MET A  10      -6.807 -12.255   3.429  1.00  0.00           H   new