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+    163:sc=  -0.197   (180deg=-0.394)
USER  MOD Single : A   4 THR OG1 :   rot   97:sc=     1.8
USER  MOD Single : A   5 LYS NZ  :NH3+   -138:sc=  -0.694   (180deg=-2.8!)
USER  MOD Single : A   6 SER OG  :   rot  180:sc=  -0.248
USER  MOD -----------------------------------------------------------------
ATOM      1  N   GLY A   1      -7.438  -1.037   4.953  1.00  0.00           N
ATOM      2  CA  GLY A   1      -6.437  -1.683   5.750  1.00  0.00           C
ATOM      3  C   GLY A   1      -5.466  -2.502   4.950  1.00  0.00           C
ATOM      4  O   GLY A   1      -4.961  -3.516   5.434  1.00  0.00           O
ATOM      0  H2  GLY A   1      -8.226  -0.736   5.562  1.00  0.00           H   new
ATOM      0  HA2 GLY A   1      -5.887  -0.927   6.310  1.00  0.00           H   new
ATOM      0  HA3 GLY A   1      -6.926  -2.327   6.481  1.00  0.00           H   new
ATOM      8  N   ARG A   2      -5.178  -2.090   3.745  1.00  0.00           N
ATOM      9  CA  ARG A   2      -4.234  -2.829   2.934  1.00  0.00           C
ATOM     10  C   ARG A   2      -3.151  -1.915   2.432  1.00  0.00           C
ATOM     11  O   ARG A   2      -3.384  -0.725   2.227  1.00  0.00           O
ATOM     12  CB  ARG A   2      -4.920  -3.548   1.769  1.00  0.00           C
ATOM     13  CG  ARG A   2      -5.481  -2.646   0.688  1.00  0.00           C
ATOM     14  CD  ARG A   2      -6.234  -3.464  -0.327  1.00  0.00           C
ATOM     15  NE  ARG A   2      -6.623  -2.693  -1.512  1.00  0.00           N
ATOM     16  CZ  ARG A   2      -7.875  -2.558  -1.943  1.00  0.00           C
ATOM     17  NH1 ARG A   2      -8.890  -2.802  -1.123  1.00  0.00           N
ATOM     18  NH2 ARG A   2      -8.108  -2.079  -3.154  1.00  0.00           N
ATOM      0  H   ARG A   2      -5.574  -1.260   3.303  1.00  0.00           H   new
ATOM      0  HA  ARG A   2      -3.785  -3.596   3.565  1.00  0.00           H   new
ATOM      0  HB2 ARG A   2      -4.203  -4.231   1.313  1.00  0.00           H   new
ATOM      0  HB3 ARG A   2      -5.731  -4.157   2.167  1.00  0.00           H   new
ATOM      0  HG2 ARG A   2      -6.143  -1.902   1.131  1.00  0.00           H   new
ATOM      0  HG3 ARG A   2      -4.672  -2.102   0.201  1.00  0.00           H   new
ATOM      0  HD2 ARG A   2      -5.616  -4.307  -0.636  1.00  0.00           H   new
ATOM      0  HD3 ARG A   2      -7.128  -3.878   0.140  1.00  0.00           H   new
ATOM      0  HE  ARG A   2      -5.885  -2.229  -2.041  1.00  0.00           H   new
ATOM      0 HH11 ARG A   2      -8.711  -3.093  -0.162  1.00  0.00           H   new
ATOM      0 HH12 ARG A   2      -9.849  -2.698  -1.454  1.00  0.00           H   new
ATOM      0 HH21 ARG A   2      -7.329  -1.814  -3.756  1.00  0.00           H   new
ATOM      0 HH22 ARG A   2      -9.067  -1.975  -3.486  1.00  0.00           H   new
ATOM     32  N   CYS A   3      -1.986  -2.456   2.244  1.00  0.00           N
ATOM     33  CA  CYS A   3      -0.860  -1.705   1.779  1.00  0.00           C
ATOM     34  C   CYS A   3      -0.205  -2.467   0.650  1.00  0.00           C
ATOM     35  O   CYS A   3      -0.357  -3.690   0.554  1.00  0.00           O
ATOM     36  CB  CYS A   3       0.140  -1.469   2.926  1.00  0.00           C
ATOM     37  SG  CYS A   3      -0.542  -0.566   4.370  1.00  0.00           S
ATOM      0  H   CYS A   3      -1.788  -3.443   2.411  1.00  0.00           H   new
ATOM      0  HA  CYS A   3      -1.189  -0.730   1.420  1.00  0.00           H   new
ATOM      0  HB2 CYS A   3       0.517  -2.434   3.264  1.00  0.00           H   new
ATOM      0  HB3 CYS A   3       0.992  -0.912   2.537  1.00  0.00           H   new
ATOM     42  N   THR A   4       0.454  -1.764  -0.231  1.00  0.00           N
ATOM     43  CA  THR A   4       1.148  -2.381  -1.325  1.00  0.00           C
ATOM     44  C   THR A   4       2.387  -3.125  -0.830  1.00  0.00           C
ATOM     45  O   THR A   4       2.983  -2.758   0.200  1.00  0.00           O
ATOM     46  CB  THR A   4       1.560  -1.320  -2.368  1.00  0.00           C
ATOM     47  OG1 THR A   4       2.263  -0.235  -1.713  1.00  0.00           O
ATOM     48  CG2 THR A   4       0.338  -0.777  -3.097  1.00  0.00           C
ATOM      0  H   THR A   4       0.524  -0.747  -0.209  1.00  0.00           H   new
ATOM      0  HA  THR A   4       0.472  -3.098  -1.792  1.00  0.00           H   new
ATOM      0  HB  THR A   4       2.218  -1.791  -3.099  1.00  0.00           H   new
ATOM      0  HG1 THR A   4       3.229  -0.377  -1.792  1.00  0.00           H   new
ATOM      0 HG21 THR A   4       0.652  -0.031  -3.827  1.00  0.00           H   new
ATOM      0 HG22 THR A   4      -0.173  -1.593  -3.608  1.00  0.00           H   new
ATOM      0 HG23 THR A   4      -0.341  -0.318  -2.378  1.00  0.00           H   new
ATOM     56  N   LYS A   5       2.746  -4.181  -1.523  1.00  0.00           N
ATOM     57  CA  LYS A   5       3.961  -4.921  -1.229  1.00  0.00           C
ATOM     58  C   LYS A   5       5.151  -4.142  -1.773  1.00  0.00           C
ATOM     59  O   LYS A   5       6.279  -4.236  -1.265  1.00  0.00           O
ATOM     60  CB  LYS A   5       3.897  -6.313  -1.859  1.00  0.00           C
ATOM     61  CG  LYS A   5       2.775  -7.185  -1.300  1.00  0.00           C
ATOM     62  CD  LYS A   5       2.601  -8.529  -2.038  1.00  0.00           C
ATOM     63  CE  LYS A   5       3.773  -9.521  -1.869  1.00  0.00           C
ATOM     64  NZ  LYS A   5       5.017  -9.123  -2.580  1.00  0.00           N
ATOM      0  H   LYS A   5       2.208  -4.554  -2.305  1.00  0.00           H   new
ATOM      0  HA  LYS A   5       4.068  -5.044  -0.151  1.00  0.00           H   new
ATOM      0  HB2 LYS A   5       3.764  -6.210  -2.936  1.00  0.00           H   new
ATOM      0  HB3 LYS A   5       4.850  -6.818  -1.703  1.00  0.00           H   new
ATOM      0  HG2 LYS A   5       2.973  -7.383  -0.247  1.00  0.00           H   new
ATOM      0  HG3 LYS A   5       1.838  -6.630  -1.350  1.00  0.00           H   new
ATOM      0  HD2 LYS A   5       1.687  -9.006  -1.684  1.00  0.00           H   new
ATOM      0  HD3 LYS A   5       2.465  -8.328  -3.101  1.00  0.00           H   new
ATOM      0  HE2 LYS A   5       3.993  -9.628  -0.807  1.00  0.00           H   new
ATOM      0  HE3 LYS A   5       3.460 -10.501  -2.230  1.00  0.00           H   new
ATOM      0  HZ1 LYS A   5       5.439  -9.958  -3.034  1.00  0.00           H   new
ATOM      0  HZ2 LYS A   5       4.791  -8.412  -3.304  1.00  0.00           H   new
ATOM      0  HZ3 LYS A   5       5.692  -8.721  -1.899  1.00  0.00           H   new
ATOM     78  N   SER A   6       4.881  -3.369  -2.796  1.00  0.00           N
ATOM     79  CA  SER A   6       5.842  -2.504  -3.392  1.00  0.00           C
ATOM     80  C   SER A   6       6.073  -1.284  -2.500  1.00  0.00           C
ATOM     81  O   SER A   6       5.114  -0.687  -1.972  1.00  0.00           O
ATOM     82  CB  SER A   6       5.344  -2.099  -4.774  1.00  0.00           C
ATOM     83  OG  SER A   6       3.975  -1.697  -4.710  1.00  0.00           O
ATOM      0  H   SER A   6       3.963  -3.330  -3.240  1.00  0.00           H   new
ATOM      0  HA  SER A   6       6.798  -3.017  -3.499  1.00  0.00           H   new
ATOM      0  HB2 SER A   6       5.952  -1.282  -5.162  1.00  0.00           H   new
ATOM      0  HB3 SER A   6       5.453  -2.934  -5.466  1.00  0.00           H   new
ATOM      0  HG  SER A   6       3.668  -1.438  -5.604  1.00  0.00           H   new
ATOM     89  N   ILE A   7       7.319  -0.958  -2.280  1.00  0.00           N
ATOM     90  CA  ILE A   7       7.688   0.183  -1.468  1.00  0.00           C
ATOM     91  C   ILE A   7       7.779   1.427  -2.349  1.00  0.00           C
ATOM     92  O   ILE A   7       8.146   1.321  -3.525  1.00  0.00           O
ATOM     93  CB  ILE A   7       9.034  -0.053  -0.720  1.00  0.00           C
ATOM     94  CG1 ILE A   7      10.154  -0.447  -1.709  1.00  0.00           C
ATOM     95  CG2 ILE A   7       8.860  -1.108   0.370  1.00  0.00           C
ATOM     96  CD1 ILE A   7      11.509  -0.668  -1.071  1.00  0.00           C
ATOM      0  H   ILE A   7       8.113  -1.475  -2.658  1.00  0.00           H   new
ATOM      0  HA  ILE A   7       6.917   0.327  -0.711  1.00  0.00           H   new
ATOM      0  HB  ILE A   7       9.332   0.881  -0.243  1.00  0.00           H   new
ATOM      0 HG12 ILE A   7       9.858  -1.359  -2.228  1.00  0.00           H   new
ATOM      0 HG13 ILE A   7      10.245   0.334  -2.464  1.00  0.00           H   new
ATOM      0 HG21 ILE A   7       9.809  -1.261   0.883  1.00  0.00           H   new
ATOM      0 HG22 ILE A   7       8.111  -0.771   1.086  1.00  0.00           H   new
ATOM      0 HG23 ILE A   7       8.535  -2.046  -0.080  1.00  0.00           H   new
ATOM      0 HD11 ILE A   7      12.233  -0.941  -1.839  1.00  0.00           H   new
ATOM      0 HD12 ILE A   7      11.832   0.248  -0.577  1.00  0.00           H   new
ATOM      0 HD13 ILE A   7      11.439  -1.471  -0.337  1.00  0.00           H   new
ATOM    108  N   PRO A   8       7.422   2.612  -1.838  1.00  0.00           N
ATOM    109  CA  PRO A   8       6.935   2.809  -0.464  1.00  0.00           C
ATOM    110  C   PRO A   8       5.483   2.335  -0.292  1.00  0.00           C
ATOM    111  O   PRO A   8       4.671   2.449  -1.225  1.00  0.00           O
ATOM    112  CB  PRO A   8       7.032   4.335  -0.259  1.00  0.00           C
ATOM    113  CG  PRO A   8       7.745   4.854  -1.464  1.00  0.00           C
ATOM    114  CD  PRO A   8       7.463   3.877  -2.558  1.00  0.00           C
ATOM      0  HA  PRO A   8       7.513   2.235   0.260  1.00  0.00           H   new
ATOM      0  HB2 PRO A   8       6.042   4.782  -0.165  1.00  0.00           H   new
ATOM      0  HB3 PRO A   8       7.578   4.575   0.654  1.00  0.00           H   new
ATOM      0  HG2 PRO A   8       7.391   5.850  -1.729  1.00  0.00           H   new
ATOM      0  HG3 PRO A   8       8.816   4.935  -1.279  1.00  0.00           H   new
ATOM      0  HD2 PRO A   8       6.520   4.090  -3.061  1.00  0.00           H   new
ATOM      0  HD3 PRO A   8       8.240   3.886  -3.322  1.00  0.00           H   new
ATOM    122  N   PRO A   9       5.146   1.799   0.899  1.00  0.00           N
ATOM    123  CA  PRO A   9       3.824   1.237   1.189  1.00  0.00           C
ATOM    124  C   PRO A   9       2.679   2.216   0.966  1.00  0.00           C
ATOM    125  O   PRO A   9       2.529   3.203   1.683  1.00  0.00           O
ATOM    126  CB  PRO A   9       3.900   0.829   2.673  1.00  0.00           C
ATOM    127  CG  PRO A   9       5.078   1.562   3.216  1.00  0.00           C
ATOM    128  CD  PRO A   9       6.036   1.708   2.075  1.00  0.00           C
ATOM      0  HA  PRO A   9       3.607   0.408   0.515  1.00  0.00           H   new
ATOM      0  HB2 PRO A   9       2.988   1.100   3.204  1.00  0.00           H   new
ATOM      0  HB3 PRO A   9       4.022  -0.249   2.780  1.00  0.00           H   new
ATOM      0  HG2 PRO A   9       4.785   2.537   3.606  1.00  0.00           H   new
ATOM      0  HG3 PRO A   9       5.533   1.013   4.040  1.00  0.00           H   new
ATOM      0  HD2 PRO A   9       6.656   2.598   2.181  1.00  0.00           H   new
ATOM      0  HD3 PRO A   9       6.711   0.855   2.004  1.00  0.00           H   new
ATOM    136  N   ARG A  10       1.910   1.956  -0.046  1.00  0.00           N
ATOM    137  CA  ARG A  10       0.741   2.724  -0.346  1.00  0.00           C
ATOM    138  C   ARG A  10      -0.411   2.033   0.335  1.00  0.00           C
ATOM    139  O   ARG A  10      -0.734   0.892   0.004  1.00  0.00           O
ATOM    140  CB  ARG A  10       0.544   2.771  -1.858  1.00  0.00           C
ATOM    141  CG  ARG A  10      -0.679   3.524  -2.336  1.00  0.00           C
ATOM    142  CD  ARG A  10      -0.725   3.509  -3.846  1.00  0.00           C
ATOM    143  NE  ARG A  10      -1.887   4.196  -4.407  1.00  0.00           N
ATOM    144  CZ  ARG A  10      -2.122   4.310  -5.725  1.00  0.00           C
ATOM    145  NH1 ARG A  10      -1.252   3.799  -6.607  1.00  0.00           N
ATOM    146  NH2 ARG A  10      -3.215   4.927  -6.160  1.00  0.00           N
ATOM      0  H   ARG A  10       2.080   1.191  -0.698  1.00  0.00           H   new
ATOM      0  HA  ARG A  10       0.823   3.753   0.005  1.00  0.00           H   new
ATOM      0  HB2 ARG A  10       1.427   3.226  -2.307  1.00  0.00           H   new
ATOM      0  HB3 ARG A  10       0.487   1.748  -2.231  1.00  0.00           H   new
ATOM      0  HG2 ARG A  10      -1.582   3.067  -1.930  1.00  0.00           H   new
ATOM      0  HG3 ARG A  10      -0.651   4.551  -1.973  1.00  0.00           H   new
ATOM      0  HD2 ARG A  10       0.182   3.974  -4.233  1.00  0.00           H   new
ATOM      0  HD3 ARG A  10      -0.725   2.475  -4.190  1.00  0.00           H   new
ATOM      0  HE  ARG A  10      -2.558   4.613  -3.761  1.00  0.00           H   new
ATOM      0 HH11 ARG A  10      -0.412   3.324  -6.278  1.00  0.00           H   new
ATOM      0 HH12 ARG A  10      -1.430   3.885  -7.608  1.00  0.00           H   new
ATOM      0 HH21 ARG A  10      -3.880   5.317  -5.492  1.00  0.00           H   new
ATOM      0 HH22 ARG A  10      -3.389   5.011  -7.162  1.00  0.00           H   new
ATOM    160  N   CYS A  11      -0.975   2.673   1.314  1.00  0.00           N
ATOM    161  CA  CYS A  11      -2.006   2.061   2.104  1.00  0.00           C
ATOM    162  C   CYS A  11      -3.359   2.650   1.802  1.00  0.00           C
ATOM    163  O   CYS A  11      -3.492   3.851   1.566  1.00  0.00           O
ATOM    164  CB  CYS A  11      -1.666   2.161   3.587  1.00  0.00           C
ATOM    165  SG  CYS A  11      -0.064   1.381   4.027  1.00  0.00           S
ATOM      0  H   CYS A  11      -0.738   3.626   1.588  1.00  0.00           H   new
ATOM      0  HA  CYS A  11      -2.057   1.005   1.839  1.00  0.00           H   new
ATOM      0  HB2 CYS A  11      -1.640   3.212   3.875  1.00  0.00           H   new
ATOM      0  HB3 CYS A  11      -2.461   1.691   4.166  1.00  0.00           H   new
ATOM    170  N   PHE A  12      -4.339   1.799   1.777  1.00  0.00           N
ATOM    171  CA  PHE A  12      -5.691   2.168   1.495  1.00  0.00           C
ATOM    172  C   PHE A  12      -6.525   2.005   2.770  1.00  0.00           C
ATOM    173  O   PHE A  12      -6.230   1.114   3.587  1.00  0.00           O
ATOM    174  CB  PHE A  12      -6.239   1.300   0.350  1.00  0.00           C
ATOM    175  CG  PHE A  12      -5.486   1.456  -0.950  1.00  0.00           C
ATOM    176  CD1 PHE A  12      -5.883   2.395  -1.882  1.00  0.00           C
ATOM    177  CD2 PHE A  12      -4.381   0.665  -1.234  1.00  0.00           C
ATOM    178  CE1 PHE A  12      -5.199   2.547  -3.070  1.00  0.00           C
ATOM    179  CE2 PHE A  12      -3.693   0.813  -2.419  1.00  0.00           C
ATOM    180  CZ  PHE A  12      -4.103   1.756  -3.339  1.00  0.00           C
ATOM      0  H   PHE A  12      -4.216   0.803   1.957  1.00  0.00           H   new
ATOM      0  HA  PHE A  12      -5.742   3.209   1.176  1.00  0.00           H   new
ATOM      0  HB2 PHE A  12      -6.208   0.254   0.653  1.00  0.00           H   new
ATOM      0  HB3 PHE A  12      -7.286   1.553   0.185  1.00  0.00           H   new
ATOM      0  HD1 PHE A  12      -6.741   3.019  -1.678  1.00  0.00           H   new
ATOM      0  HD2 PHE A  12      -4.057  -0.075  -0.518  1.00  0.00           H   new
ATOM      0  HE1 PHE A  12      -5.522   3.285  -3.789  1.00  0.00           H   new
ATOM      0  HE2 PHE A  12      -2.834   0.192  -2.627  1.00  0.00           H   new
ATOM      0  HZ  PHE A  12      -3.566   1.874  -4.268  1.00  0.00           H   new
ATOM    190  N   PRO A  13      -7.592   2.838   2.947  1.00  0.00           N
ATOM    191  CA  PRO A  13      -8.418   2.896   4.189  1.00  0.00           C
ATOM    192  C   PRO A  13      -9.121   1.584   4.580  1.00  0.00           C
ATOM    193  O   PRO A  13      -9.731   1.489   5.657  1.00  0.00           O
ATOM    194  CB  PRO A  13      -9.461   3.972   3.883  1.00  0.00           C
ATOM    195  CG  PRO A  13      -8.876   4.768   2.773  1.00  0.00           C
ATOM    196  CD  PRO A  13      -8.079   3.811   1.952  1.00  0.00           C
ATOM      0  HA  PRO A  13      -7.775   3.102   5.044  1.00  0.00           H   new
ATOM      0  HB2 PRO A  13     -10.413   3.528   3.592  1.00  0.00           H   new
ATOM      0  HB3 PRO A  13      -9.654   4.595   4.757  1.00  0.00           H   new
ATOM      0  HG2 PRO A  13      -9.658   5.237   2.175  1.00  0.00           H   new
ATOM      0  HG3 PRO A  13      -8.246   5.570   3.158  1.00  0.00           H   new
ATOM      0  HD2 PRO A  13      -8.689   3.332   1.186  1.00  0.00           H   new
ATOM      0  HD3 PRO A  13      -7.256   4.309   1.439  1.00  0.00           H   new
ATOM    204  N   ASP A  14      -9.051   0.584   3.732  1.00  0.00           N
ATOM    205  CA  ASP A  14      -9.642  -0.709   4.042  1.00  0.00           C
ATOM    206  C   ASP A  14      -8.640  -1.568   4.798  1.00  0.00           C
ATOM    207  O   ASP A  14      -8.949  -2.684   5.230  1.00  0.00           O
ATOM    208  CB  ASP A  14     -10.135  -1.423   2.785  1.00  0.00           C
ATOM    209  CG  ASP A  14      -9.027  -1.823   1.860  1.00  0.00           C
ATOM    210  OD1 ASP A  14      -8.872  -3.036   1.586  1.00  0.00           O
ATOM    211  OD2 ASP A  14      -8.315  -0.941   1.369  1.00  0.00           O
ATOM      0  H   ASP A  14      -8.593   0.635   2.822  1.00  0.00           H   new
ATOM      0  HA  ASP A  14     -10.513  -0.540   4.675  1.00  0.00           H   new
ATOM      0  HB2 ASP A  14     -10.695  -2.312   3.076  1.00  0.00           H   new
ATOM      0  HB3 ASP A  14     -10.827  -0.770   2.252  1.00  0.00           H   new