USER  MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2
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+    180:sc= -0.0071   (180deg=-0.0071)
USER  MOD Single : A   4 THR OG1 :   rot   97:sc=   0.553
USER  MOD Single : A   5 LYS NZ  :NH3+    180:sc=       0   (180deg=0)
USER  MOD Single : A   6 SER OG  :   rot  180:sc=  0.0228
USER  MOD -----------------------------------------------------------------
ATOM      1  N   GLY A   1      -7.539  -1.228   4.753  1.00  0.00           N
ATOM      2  CA  GLY A   1      -6.570  -2.091   5.363  1.00  0.00           C
ATOM      3  C   GLY A   1      -5.697  -2.796   4.350  1.00  0.00           C
ATOM      4  O   GLY A   1      -5.443  -3.999   4.477  1.00  0.00           O
ATOM      0  H2  GLY A   1      -8.110  -0.770   5.492  1.00  0.00           H   new
ATOM      0  HA2 GLY A   1      -5.941  -1.507   6.035  1.00  0.00           H   new
ATOM      0  HA3 GLY A   1      -7.084  -2.834   5.973  1.00  0.00           H   new
ATOM      8  N   ARG A   2      -5.219  -2.072   3.350  1.00  0.00           N
ATOM      9  CA  ARG A   2      -4.370  -2.680   2.323  1.00  0.00           C
ATOM     10  C   ARG A   2      -3.138  -1.851   2.101  1.00  0.00           C
ATOM     11  O   ARG A   2      -3.235  -0.715   1.682  1.00  0.00           O
ATOM     12  CB  ARG A   2      -5.096  -2.820   0.980  1.00  0.00           C
ATOM     13  CG  ARG A   2      -6.394  -3.564   1.050  1.00  0.00           C
ATOM     14  CD  ARG A   2      -6.995  -3.772  -0.321  1.00  0.00           C
ATOM     15  NE  ARG A   2      -8.334  -4.344  -0.219  1.00  0.00           N
ATOM     16  CZ  ARG A   2      -8.825  -5.341  -0.953  1.00  0.00           C
ATOM     17  NH1 ARG A   2      -8.095  -5.887  -1.919  1.00  0.00           N
ATOM     18  NH2 ARG A   2     -10.060  -5.786  -0.721  1.00  0.00           N
ATOM      0  H   ARG A   2      -5.398  -1.076   3.223  1.00  0.00           H   new
ATOM      0  HA  ARG A   2      -4.106  -3.672   2.689  1.00  0.00           H   new
ATOM      0  HB2 ARG A   2      -5.284  -1.825   0.577  1.00  0.00           H   new
ATOM      0  HB3 ARG A   2      -4.437  -3.329   0.277  1.00  0.00           H   new
ATOM      0  HG2 ARG A   2      -6.234  -4.531   1.527  1.00  0.00           H   new
ATOM      0  HG3 ARG A   2      -7.096  -3.012   1.675  1.00  0.00           H   new
ATOM      0  HD2 ARG A   2      -7.041  -2.821  -0.851  1.00  0.00           H   new
ATOM      0  HD3 ARG A   2      -6.356  -4.433  -0.907  1.00  0.00           H   new
ATOM      0  HE  ARG A   2      -8.954  -3.941   0.483  1.00  0.00           H   new
ATOM      0 HH11 ARG A   2      -7.152  -5.543  -2.102  1.00  0.00           H   new
ATOM      0 HH12 ARG A   2      -8.477  -6.650  -2.477  1.00  0.00           H   new
ATOM      0 HH21 ARG A   2     -10.624  -5.363   0.016  1.00  0.00           H   new
ATOM      0 HH22 ARG A   2     -10.441  -6.549  -1.280  1.00  0.00           H   new
ATOM     32  N   CYS A   3      -2.004  -2.395   2.382  1.00  0.00           N
ATOM     33  CA  CYS A   3      -0.767  -1.710   2.121  1.00  0.00           C
ATOM     34  C   CYS A   3      -0.058  -2.408   0.989  1.00  0.00           C
ATOM     35  O   CYS A   3      -0.138  -3.643   0.874  1.00  0.00           O
ATOM     36  CB  CYS A   3       0.106  -1.653   3.374  1.00  0.00           C
ATOM     37  SG  CYS A   3      -0.666  -0.758   4.767  1.00  0.00           S
ATOM      0  H   CYS A   3      -1.899  -3.321   2.797  1.00  0.00           H   new
ATOM      0  HA  CYS A   3      -0.974  -0.679   1.835  1.00  0.00           H   new
ATOM      0  HB2 CYS A   3       0.338  -2.670   3.691  1.00  0.00           H   new
ATOM      0  HB3 CYS A   3       1.052  -1.173   3.125  1.00  0.00           H   new
ATOM     42  N   THR A   4       0.580  -1.648   0.141  1.00  0.00           N
ATOM     43  CA  THR A   4       1.269  -2.202  -0.985  1.00  0.00           C
ATOM     44  C   THR A   4       2.504  -2.980  -0.546  1.00  0.00           C
ATOM     45  O   THR A   4       3.217  -2.588   0.405  1.00  0.00           O
ATOM     46  CB  THR A   4       1.669  -1.100  -1.997  1.00  0.00           C
ATOM     47  OG1 THR A   4       2.429  -0.075  -1.333  1.00  0.00           O
ATOM     48  CG2 THR A   4       0.438  -0.480  -2.646  1.00  0.00           C
ATOM      0  H   THR A   4       0.635  -0.632   0.213  1.00  0.00           H   new
ATOM      0  HA  THR A   4       0.582  -2.890  -1.478  1.00  0.00           H   new
ATOM      0  HB  THR A   4       2.277  -1.561  -2.776  1.00  0.00           H   new
ATOM      0  HG1 THR A   4       3.386  -0.238  -1.467  1.00  0.00           H   new
ATOM      0 HG21 THR A   4       0.748   0.291  -3.352  1.00  0.00           H   new
ATOM      0 HG22 THR A   4      -0.123  -1.251  -3.174  1.00  0.00           H   new
ATOM      0 HG23 THR A   4      -0.193  -0.035  -1.877  1.00  0.00           H   new
ATOM     56  N   LYS A   5       2.731  -4.094  -1.204  1.00  0.00           N
ATOM     57  CA  LYS A   5       3.883  -4.918  -0.950  1.00  0.00           C
ATOM     58  C   LYS A   5       5.102  -4.221  -1.505  1.00  0.00           C
ATOM     59  O   LYS A   5       6.204  -4.329  -0.959  1.00  0.00           O
ATOM     60  CB  LYS A   5       3.718  -6.290  -1.609  1.00  0.00           C
ATOM     61  CG  LYS A   5       2.478  -7.057  -1.165  1.00  0.00           C
ATOM     62  CD  LYS A   5       2.448  -7.266   0.342  1.00  0.00           C
ATOM     63  CE  LYS A   5       1.222  -8.050   0.754  1.00  0.00           C
ATOM     64  NZ  LYS A   5       1.143  -8.222   2.208  1.00  0.00           N
ATOM      0  H   LYS A   5       2.116  -4.453  -1.934  1.00  0.00           H   new
ATOM      0  HA  LYS A   5       3.994  -5.070   0.124  1.00  0.00           H   new
ATOM      0  HB2 LYS A   5       3.681  -6.158  -2.690  1.00  0.00           H   new
ATOM      0  HB3 LYS A   5       4.600  -6.892  -1.392  1.00  0.00           H   new
ATOM      0  HG2 LYS A   5       1.585  -6.513  -1.474  1.00  0.00           H   new
ATOM      0  HG3 LYS A   5       2.451  -8.025  -1.666  1.00  0.00           H   new
ATOM      0  HD2 LYS A   5       3.347  -7.796   0.658  1.00  0.00           H   new
ATOM      0  HD3 LYS A   5       2.454  -6.300   0.847  1.00  0.00           H   new
ATOM      0  HE2 LYS A   5       0.328  -7.537   0.401  1.00  0.00           H   new
ATOM      0  HE3 LYS A   5       1.239  -9.028   0.274  1.00  0.00           H   new
ATOM      0  HZ1 LYS A   5       0.289  -8.764   2.448  1.00  0.00           H   new
ATOM      0  HZ2 LYS A   5       1.984  -8.734   2.543  1.00  0.00           H   new
ATOM      0  HZ3 LYS A   5       1.101  -7.289   2.666  1.00  0.00           H   new
ATOM     78  N   SER A   6       4.877  -3.474  -2.553  1.00  0.00           N
ATOM     79  CA  SER A   6       5.888  -2.712  -3.205  1.00  0.00           C
ATOM     80  C   SER A   6       6.123  -1.405  -2.456  1.00  0.00           C
ATOM     81  O   SER A   6       5.196  -0.862  -1.819  1.00  0.00           O
ATOM     82  CB  SER A   6       5.417  -2.422  -4.624  1.00  0.00           C
ATOM     83  OG  SER A   6       4.110  -1.845  -4.605  1.00  0.00           O
ATOM      0  H   SER A   6       3.956  -3.382  -2.983  1.00  0.00           H   new
ATOM      0  HA  SER A   6       6.826  -3.268  -3.224  1.00  0.00           H   new
ATOM      0  HB2 SER A   6       6.115  -1.743  -5.114  1.00  0.00           H   new
ATOM      0  HB3 SER A   6       5.407  -3.343  -5.206  1.00  0.00           H   new
ATOM      0  HG  SER A   6       3.820  -1.662  -5.523  1.00  0.00           H   new
ATOM     89  N   ILE A   7       7.334  -0.914  -2.507  1.00  0.00           N
ATOM     90  CA  ILE A   7       7.651   0.358  -1.907  1.00  0.00           C
ATOM     91  C   ILE A   7       7.396   1.474  -2.927  1.00  0.00           C
ATOM     92  O   ILE A   7       7.586   1.263  -4.130  1.00  0.00           O
ATOM     93  CB  ILE A   7       9.113   0.423  -1.379  1.00  0.00           C
ATOM     94  CG1 ILE A   7      10.126   0.153  -2.509  1.00  0.00           C
ATOM     95  CG2 ILE A   7       9.299  -0.563  -0.231  1.00  0.00           C
ATOM     96  CD1 ILE A   7      11.577   0.265  -2.091  1.00  0.00           C
ATOM      0  H   ILE A   7       8.121  -1.378  -2.960  1.00  0.00           H   new
ATOM      0  HA  ILE A   7       7.004   0.490  -1.040  1.00  0.00           H   new
ATOM      0  HB  ILE A   7       9.300   1.430  -1.006  1.00  0.00           H   new
ATOM      0 HG12 ILE A   7       9.951  -0.847  -2.905  1.00  0.00           H   new
ATOM      0 HG13 ILE A   7       9.940   0.855  -3.322  1.00  0.00           H   new
ATOM      0 HG21 ILE A   7      10.326  -0.510   0.132  1.00  0.00           H   new
ATOM      0 HG22 ILE A   7       8.615  -0.311   0.579  1.00  0.00           H   new
ATOM      0 HG23 ILE A   7       9.090  -1.574  -0.582  1.00  0.00           H   new
ATOM      0 HD11 ILE A   7      12.219   0.060  -2.947  1.00  0.00           H   new
ATOM      0 HD12 ILE A   7      11.773   1.272  -1.724  1.00  0.00           H   new
ATOM      0 HD13 ILE A   7      11.785  -0.456  -1.300  1.00  0.00           H   new
ATOM    108  N   PRO A   8       6.922   2.646  -2.496  1.00  0.00           N
ATOM    109  CA  PRO A   8       6.621   2.928  -1.087  1.00  0.00           C
ATOM    110  C   PRO A   8       5.337   2.221  -0.638  1.00  0.00           C
ATOM    111  O   PRO A   8       4.399   2.081  -1.439  1.00  0.00           O
ATOM    112  CB  PRO A   8       6.420   4.443  -1.070  1.00  0.00           C
ATOM    113  CG  PRO A   8       5.964   4.785  -2.443  1.00  0.00           C
ATOM    114  CD  PRO A   8       6.628   3.803  -3.364  1.00  0.00           C
ATOM      0  HA  PRO A   8       7.405   2.581  -0.414  1.00  0.00           H   new
ATOM      0  HB2 PRO A   8       5.681   4.735  -0.324  1.00  0.00           H   new
ATOM      0  HB3 PRO A   8       7.346   4.961  -0.821  1.00  0.00           H   new
ATOM      0  HG2 PRO A   8       4.879   4.718  -2.520  1.00  0.00           H   new
ATOM      0  HG3 PRO A   8       6.240   5.808  -2.701  1.00  0.00           H   new
ATOM      0  HD2 PRO A   8       5.974   3.526  -4.191  1.00  0.00           H   new
ATOM      0  HD3 PRO A   8       7.537   4.216  -3.801  1.00  0.00           H   new
ATOM    122  N   PRO A   9       5.284   1.716   0.609  1.00  0.00           N
ATOM    123  CA  PRO A   9       4.097   1.057   1.130  1.00  0.00           C
ATOM    124  C   PRO A   9       2.960   2.048   1.333  1.00  0.00           C
ATOM    125  O   PRO A   9       2.932   2.805   2.306  1.00  0.00           O
ATOM    126  CB  PRO A   9       4.541   0.454   2.474  1.00  0.00           C
ATOM    127  CG  PRO A   9       6.026   0.556   2.470  1.00  0.00           C
ATOM    128  CD  PRO A   9       6.360   1.738   1.607  1.00  0.00           C
ATOM      0  HA  PRO A   9       3.718   0.301   0.442  1.00  0.00           H   new
ATOM      0  HB2 PRO A   9       4.110   1.000   3.313  1.00  0.00           H   new
ATOM      0  HB3 PRO A   9       4.217  -0.582   2.568  1.00  0.00           H   new
ATOM      0  HG2 PRO A   9       6.410   0.691   3.481  1.00  0.00           H   new
ATOM      0  HG3 PRO A   9       6.478  -0.354   2.076  1.00  0.00           H   new
ATOM      0  HD2 PRO A   9       6.367   2.667   2.176  1.00  0.00           H   new
ATOM      0  HD3 PRO A   9       7.343   1.639   1.146  1.00  0.00           H   new
ATOM    136  N   ARG A  10       2.083   2.085   0.383  1.00  0.00           N
ATOM    137  CA  ARG A  10       0.947   2.957   0.400  1.00  0.00           C
ATOM    138  C   ARG A  10      -0.227   2.170   0.899  1.00  0.00           C
ATOM    139  O   ARG A  10      -0.418   1.019   0.497  1.00  0.00           O
ATOM    140  CB  ARG A  10       0.701   3.498  -1.003  1.00  0.00           C
ATOM    141  CG  ARG A  10       1.825   4.398  -1.503  1.00  0.00           C
ATOM    142  CD  ARG A  10       1.668   4.718  -2.974  1.00  0.00           C
ATOM    143  NE  ARG A  10       1.868   3.534  -3.816  1.00  0.00           N
ATOM    144  CZ  ARG A  10       1.221   3.274  -4.954  1.00  0.00           C
ATOM    145  NH1 ARG A  10       0.271   4.093  -5.395  1.00  0.00           N
ATOM    146  NH2 ARG A  10       1.535   2.196  -5.653  1.00  0.00           N
ATOM      0  H   ARG A  10       2.135   1.496  -0.448  1.00  0.00           H   new
ATOM      0  HA  ARG A  10       1.113   3.811   1.057  1.00  0.00           H   new
ATOM      0  HB2 ARG A  10       0.579   2.662  -1.692  1.00  0.00           H   new
ATOM      0  HB3 ARG A  10      -0.235   4.057  -1.011  1.00  0.00           H   new
ATOM      0  HG2 ARG A  10       1.834   5.324  -0.927  1.00  0.00           H   new
ATOM      0  HG3 ARG A  10       2.785   3.909  -1.337  1.00  0.00           H   new
ATOM      0  HD2 ARG A  10       0.673   5.126  -3.152  1.00  0.00           H   new
ATOM      0  HD3 ARG A  10       2.385   5.489  -3.256  1.00  0.00           H   new
ATOM      0  HE  ARG A  10       2.560   2.852  -3.506  1.00  0.00           H   new
ATOM      0 HH11 ARG A  10       0.031   4.929  -4.862  1.00  0.00           H   new
ATOM      0 HH12 ARG A  10      -0.218   3.885  -6.266  1.00  0.00           H   new
ATOM      0 HH21 ARG A  10       2.268   1.569  -5.322  1.00  0.00           H   new
ATOM      0 HH22 ARG A  10       1.044   1.992  -6.524  1.00  0.00           H   new
ATOM    160  N   CYS A  11      -0.986   2.742   1.778  1.00  0.00           N
ATOM    161  CA  CYS A  11      -2.053   2.020   2.385  1.00  0.00           C
ATOM    162  C   CYS A  11      -3.406   2.606   2.040  1.00  0.00           C
ATOM    163  O   CYS A  11      -3.610   3.828   2.063  1.00  0.00           O
ATOM    164  CB  CYS A  11      -1.849   1.938   3.892  1.00  0.00           C
ATOM    165  SG  CYS A  11      -0.243   1.195   4.391  1.00  0.00           S
ATOM      0  H   CYS A  11      -0.885   3.708   2.090  1.00  0.00           H   new
ATOM      0  HA  CYS A  11      -2.041   1.008   1.981  1.00  0.00           H   new
ATOM      0  HB2 CYS A  11      -1.920   2.941   4.313  1.00  0.00           H   new
ATOM      0  HB3 CYS A  11      -2.659   1.352   4.326  1.00  0.00           H   new
ATOM    170  N   PHE A  12      -4.294   1.730   1.687  1.00  0.00           N
ATOM    171  CA  PHE A  12      -5.653   2.040   1.373  1.00  0.00           C
ATOM    172  C   PHE A  12      -6.454   1.936   2.666  1.00  0.00           C
ATOM    173  O   PHE A  12      -6.192   1.034   3.480  1.00  0.00           O
ATOM    174  CB  PHE A  12      -6.185   1.044   0.325  1.00  0.00           C
ATOM    175  CG  PHE A  12      -5.417   1.042  -0.982  1.00  0.00           C
ATOM    176  CD1 PHE A  12      -4.236   0.314  -1.119  1.00  0.00           C
ATOM    177  CD2 PHE A  12      -5.875   1.763  -2.068  1.00  0.00           C
ATOM    178  CE1 PHE A  12      -3.535   0.313  -2.310  1.00  0.00           C
ATOM    179  CE2 PHE A  12      -5.178   1.764  -3.263  1.00  0.00           C
ATOM    180  CZ  PHE A  12      -4.007   1.041  -3.383  1.00  0.00           C
ATOM      0  H   PHE A  12      -4.082   0.736   1.606  1.00  0.00           H   new
ATOM      0  HA  PHE A  12      -5.740   3.043   0.956  1.00  0.00           H   new
ATOM      0  HB2 PHE A  12      -6.159   0.040   0.749  1.00  0.00           H   new
ATOM      0  HB3 PHE A  12      -7.230   1.276   0.118  1.00  0.00           H   new
ATOM      0  HD1 PHE A  12      -3.863  -0.258  -0.282  1.00  0.00           H   new
ATOM      0  HD2 PHE A  12      -6.788   2.333  -1.983  1.00  0.00           H   new
ATOM      0  HE1 PHE A  12      -2.621  -0.255  -2.401  1.00  0.00           H   new
ATOM      0  HE2 PHE A  12      -5.550   2.331  -4.104  1.00  0.00           H   new
ATOM      0  HZ  PHE A  12      -3.462   1.046  -4.315  1.00  0.00           H   new
ATOM    190  N   PRO A  13      -7.439   2.831   2.871  1.00  0.00           N
ATOM    191  CA  PRO A  13      -8.217   2.947   4.131  1.00  0.00           C
ATOM    192  C   PRO A  13      -9.076   1.721   4.512  1.00  0.00           C
ATOM    193  O   PRO A  13      -9.817   1.760   5.497  1.00  0.00           O
ATOM    194  CB  PRO A  13      -9.117   4.159   3.877  1.00  0.00           C
ATOM    195  CG  PRO A  13      -9.223   4.236   2.401  1.00  0.00           C
ATOM    196  CD  PRO A  13      -7.880   3.833   1.889  1.00  0.00           C
ATOM      0  HA  PRO A  13      -7.534   3.035   4.976  1.00  0.00           H   new
ATOM      0  HB2 PRO A  13     -10.096   4.031   4.340  1.00  0.00           H   new
ATOM      0  HB3 PRO A  13      -8.685   5.069   4.292  1.00  0.00           H   new
ATOM      0  HG2 PRO A  13     -10.002   3.572   2.027  1.00  0.00           H   new
ATOM      0  HG3 PRO A  13      -9.481   5.244   2.077  1.00  0.00           H   new
ATOM      0  HD2 PRO A  13      -7.940   3.414   0.884  1.00  0.00           H   new
ATOM      0  HD3 PRO A  13      -7.195   4.680   1.841  1.00  0.00           H   new
ATOM    204  N   ASP A  14      -9.007   0.662   3.755  1.00  0.00           N
ATOM    205  CA  ASP A  14      -9.751  -0.541   4.099  1.00  0.00           C
ATOM    206  C   ASP A  14      -8.819  -1.554   4.740  1.00  0.00           C
ATOM    207  O   ASP A  14      -9.257  -2.603   5.223  1.00  0.00           O
ATOM    208  CB  ASP A  14     -10.431  -1.153   2.877  1.00  0.00           C
ATOM    209  CG  ASP A  14      -9.472  -1.800   1.920  1.00  0.00           C
ATOM    210  OD1 ASP A  14      -8.582  -1.110   1.391  1.00  0.00           O
ATOM    211  OD2 ASP A  14      -9.633  -3.011   1.646  1.00  0.00           O
ATOM      0  H   ASP A  14      -8.452   0.596   2.902  1.00  0.00           H   new
ATOM      0  HA  ASP A  14     -10.533  -0.263   4.806  1.00  0.00           H   new
ATOM      0  HB2 ASP A  14     -11.157  -1.895   3.209  1.00  0.00           H   new
ATOM      0  HB3 ASP A  14     -10.986  -0.375   2.353  1.00  0.00           H   new
TER     216      ASP A  14