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 Set 1.1: A   4 THR OG1 :   rot  112:sc=    2.28
USER  MOD Set 1.2: A   6 SER OG  :   rot   75:sc=    1.88
USER  MOD Single : A   1 GLY N   :NH3+    170:sc= -0.0219   (180deg=-0.0886)
USER  MOD Single : A   5 LYS NZ  :NH3+   -176:sc=       0   (180deg=-0.0268)
USER  MOD -----------------------------------------------------------------
ATOM      1  N   GLY A   1      -7.397  -0.990   5.014  1.00  0.00           N
ATOM      2  CA  GLY A   1      -6.374  -1.839   5.587  1.00  0.00           C
ATOM      3  C   GLY A   1      -5.645  -2.661   4.554  1.00  0.00           C
ATOM      4  O   GLY A   1      -5.428  -3.863   4.737  1.00  0.00           O
ATOM      0  H2  GLY A   1      -7.974  -0.580   5.776  1.00  0.00           H   new
ATOM      0  HA2 GLY A   1      -5.655  -1.221   6.125  1.00  0.00           H   new
ATOM      0  HA3 GLY A   1      -6.831  -2.506   6.318  1.00  0.00           H   new
ATOM      8  N   ARG A   2      -5.274  -2.038   3.465  1.00  0.00           N
ATOM      9  CA  ARG A   2      -4.538  -2.726   2.423  1.00  0.00           C
ATOM     10  C   ARG A   2      -3.281  -1.974   2.109  1.00  0.00           C
ATOM     11  O   ARG A   2      -3.350  -0.858   1.634  1.00  0.00           O
ATOM     12  CB  ARG A   2      -5.354  -2.828   1.140  1.00  0.00           C
ATOM     13  CG  ARG A   2      -6.650  -3.570   1.261  1.00  0.00           C
ATOM     14  CD  ARG A   2      -7.368  -3.578  -0.059  1.00  0.00           C
ATOM     15  NE  ARG A   2      -8.628  -4.302  -0.004  1.00  0.00           N
ATOM     16  CZ  ARG A   2      -9.333  -4.680  -1.071  1.00  0.00           C
ATOM     17  NH1 ARG A   2      -8.931  -4.338  -2.291  1.00  0.00           N
ATOM     18  NH2 ARG A   2     -10.457  -5.353  -0.912  1.00  0.00           N
ATOM      0  H   ARG A   2      -5.467  -1.055   3.272  1.00  0.00           H   new
ATOM      0  HA  ARG A   2      -4.313  -3.728   2.789  1.00  0.00           H   new
ATOM      0  HB2 ARG A   2      -5.564  -1.820   0.782  1.00  0.00           H   new
ATOM      0  HB3 ARG A   2      -4.745  -3.316   0.380  1.00  0.00           H   new
ATOM      0  HG2 ARG A   2      -6.463  -4.593   1.588  1.00  0.00           H   new
ATOM      0  HG3 ARG A   2      -7.276  -3.102   2.021  1.00  0.00           H   new
ATOM      0  HD2 ARG A   2      -7.556  -2.551  -0.373  1.00  0.00           H   new
ATOM      0  HD3 ARG A   2      -6.726  -4.030  -0.815  1.00  0.00           H   new
ATOM      0  HE  ARG A   2      -8.999  -4.538   0.916  1.00  0.00           H   new
ATOM      0 HH11 ARG A   2      -8.082  -3.786  -2.412  1.00  0.00           H   new
ATOM      0 HH12 ARG A   2      -9.471  -4.628  -3.106  1.00  0.00           H   new
ATOM      0 HH21 ARG A   2     -10.785  -5.583   0.026  1.00  0.00           H   new
ATOM      0 HH22 ARG A   2     -10.998  -5.643  -1.727  1.00  0.00           H   new
ATOM     32  N   CYS A   3      -2.158  -2.543   2.394  1.00  0.00           N
ATOM     33  CA  CYS A   3      -0.906  -1.924   2.031  1.00  0.00           C
ATOM     34  C   CYS A   3      -0.248  -2.749   0.955  1.00  0.00           C
ATOM     35  O   CYS A   3      -0.199  -3.974   1.055  1.00  0.00           O
ATOM     36  CB  CYS A   3       0.008  -1.765   3.248  1.00  0.00           C
ATOM     37  SG  CYS A   3      -0.651  -0.641   4.537  1.00  0.00           S
ATOM      0  H   CYS A   3      -2.070  -3.437   2.878  1.00  0.00           H   new
ATOM      0  HA  CYS A   3      -1.097  -0.921   1.648  1.00  0.00           H   new
ATOM      0  HB2 CYS A   3       0.180  -2.746   3.690  1.00  0.00           H   new
ATOM      0  HB3 CYS A   3       0.976  -1.391   2.915  1.00  0.00           H   new
ATOM     42  N   THR A   4       0.209  -2.104  -0.081  1.00  0.00           N
ATOM     43  CA  THR A   4       0.824  -2.794  -1.176  1.00  0.00           C
ATOM     44  C   THR A   4       2.217  -3.264  -0.813  1.00  0.00           C
ATOM     45  O   THR A   4       2.912  -2.634   0.017  1.00  0.00           O
ATOM     46  CB  THR A   4       0.912  -1.886  -2.416  1.00  0.00           C
ATOM     47  OG1 THR A   4       1.644  -0.691  -2.085  1.00  0.00           O
ATOM     48  CG2 THR A   4      -0.475  -1.511  -2.910  1.00  0.00           C
ATOM      0  H   THR A   4       0.166  -1.091  -0.189  1.00  0.00           H   new
ATOM      0  HA  THR A   4       0.201  -3.659  -1.402  1.00  0.00           H   new
ATOM      0  HB  THR A   4       1.427  -2.429  -3.208  1.00  0.00           H   new
ATOM      0  HG1 THR A   4       2.499  -0.688  -2.564  1.00  0.00           H   new
ATOM      0 HG21 THR A   4      -0.388  -0.869  -3.787  1.00  0.00           H   new
ATOM      0 HG22 THR A   4      -1.024  -2.415  -3.175  1.00  0.00           H   new
ATOM      0 HG23 THR A   4      -1.010  -0.979  -2.123  1.00  0.00           H   new
ATOM     56  N   LYS A   5       2.626  -4.357  -1.397  1.00  0.00           N
ATOM     57  CA  LYS A   5       3.966  -4.823  -1.235  1.00  0.00           C
ATOM     58  C   LYS A   5       4.831  -4.097  -2.241  1.00  0.00           C
ATOM     59  O   LYS A   5       5.033  -4.564  -3.366  1.00  0.00           O
ATOM     60  CB  LYS A   5       4.083  -6.345  -1.413  1.00  0.00           C
ATOM     61  CG  LYS A   5       3.263  -7.184  -0.425  1.00  0.00           C
ATOM     62  CD  LYS A   5       3.644  -6.926   1.042  1.00  0.00           C
ATOM     63  CE  LYS A   5       5.124  -7.196   1.327  1.00  0.00           C
ATOM     64  NZ  LYS A   5       5.526  -8.582   1.006  1.00  0.00           N
ATOM      0  H   LYS A   5       2.041  -4.942  -1.993  1.00  0.00           H   new
ATOM      0  HA  LYS A   5       4.296  -4.614  -0.218  1.00  0.00           H   new
ATOM      0  HB2 LYS A   5       3.773  -6.601  -2.426  1.00  0.00           H   new
ATOM      0  HB3 LYS A   5       5.132  -6.626  -1.320  1.00  0.00           H   new
ATOM      0  HG2 LYS A   5       2.204  -6.966  -0.563  1.00  0.00           H   new
ATOM      0  HG3 LYS A   5       3.403  -8.241  -0.651  1.00  0.00           H   new
ATOM      0  HD2 LYS A   5       3.413  -5.892   1.296  1.00  0.00           H   new
ATOM      0  HD3 LYS A   5       3.033  -7.557   1.688  1.00  0.00           H   new
ATOM      0  HE2 LYS A   5       5.733  -6.502   0.747  1.00  0.00           H   new
ATOM      0  HE3 LYS A   5       5.329  -6.998   2.379  1.00  0.00           H   new
ATOM      0  HZ1 LYS A   5       6.518  -8.728   1.281  1.00  0.00           H   new
ATOM      0  HZ2 LYS A   5       4.921  -9.248   1.526  1.00  0.00           H   new
ATOM      0  HZ3 LYS A   5       5.422  -8.746  -0.016  1.00  0.00           H   new
ATOM     78  N   SER A   6       5.198  -2.905  -1.881  1.00  0.00           N
ATOM     79  CA  SER A   6       6.019  -2.053  -2.675  1.00  0.00           C
ATOM     80  C   SER A   6       6.678  -1.078  -1.741  1.00  0.00           C
ATOM     81  O   SER A   6       6.271  -0.974  -0.575  1.00  0.00           O
ATOM     82  CB  SER A   6       5.149  -1.287  -3.698  1.00  0.00           C
ATOM     83  OG  SER A   6       4.149  -0.478  -3.043  1.00  0.00           O
ATOM      0  H   SER A   6       4.922  -2.487  -0.993  1.00  0.00           H   new
ATOM      0  HA  SER A   6       6.762  -2.633  -3.223  1.00  0.00           H   new
ATOM      0  HB2 SER A   6       5.785  -0.652  -4.315  1.00  0.00           H   new
ATOM      0  HB3 SER A   6       4.663  -1.997  -4.367  1.00  0.00           H   new
ATOM      0  HG  SER A   6       4.573   0.317  -2.657  1.00  0.00           H   new
ATOM     89  N   ILE A   7       7.671  -0.388  -2.214  1.00  0.00           N
ATOM     90  CA  ILE A   7       8.308   0.654  -1.461  1.00  0.00           C
ATOM     91  C   ILE A   7       8.221   1.924  -2.300  1.00  0.00           C
ATOM     92  O   ILE A   7       8.766   1.966  -3.416  1.00  0.00           O
ATOM     93  CB  ILE A   7       9.805   0.323  -1.150  1.00  0.00           C
ATOM     94  CG1 ILE A   7       9.936  -0.997  -0.353  1.00  0.00           C
ATOM     95  CG2 ILE A   7      10.483   1.472  -0.399  1.00  0.00           C
ATOM     96  CD1 ILE A   7       9.237  -0.996   1.001  1.00  0.00           C
ATOM      0  H   ILE A   7       8.067  -0.532  -3.143  1.00  0.00           H   new
ATOM      0  HA  ILE A   7       7.808   0.769  -0.499  1.00  0.00           H   new
ATOM      0  HB  ILE A   7      10.314   0.194  -2.105  1.00  0.00           H   new
ATOM      0 HG12 ILE A   7       9.531  -1.811  -0.955  1.00  0.00           H   new
ATOM      0 HG13 ILE A   7      10.994  -1.210  -0.200  1.00  0.00           H   new
ATOM      0 HG21 ILE A   7      11.522   1.212  -0.197  1.00  0.00           H   new
ATOM      0 HG22 ILE A   7      10.447   2.376  -1.007  1.00  0.00           H   new
ATOM      0 HG23 ILE A   7       9.964   1.648   0.543  1.00  0.00           H   new
ATOM      0 HD11 ILE A   7       9.383  -1.961   1.486  1.00  0.00           H   new
ATOM      0 HD12 ILE A   7       9.657  -0.208   1.626  1.00  0.00           H   new
ATOM      0 HD13 ILE A   7       8.171  -0.818   0.860  1.00  0.00           H   new
ATOM    108  N   PRO A   8       7.506   2.957  -1.836  1.00  0.00           N
ATOM    109  CA  PRO A   8       6.789   2.956  -0.549  1.00  0.00           C
ATOM    110  C   PRO A   8       5.468   2.159  -0.623  1.00  0.00           C
ATOM    111  O   PRO A   8       4.912   1.945  -1.723  1.00  0.00           O
ATOM    112  CB  PRO A   8       6.480   4.453  -0.317  1.00  0.00           C
ATOM    113  CG  PRO A   8       7.233   5.182  -1.378  1.00  0.00           C
ATOM    114  CD  PRO A   8       7.331   4.231  -2.522  1.00  0.00           C
ATOM      0  HA  PRO A   8       7.374   2.490   0.244  1.00  0.00           H   new
ATOM      0  HB2 PRO A   8       5.410   4.649  -0.389  1.00  0.00           H   new
ATOM      0  HB3 PRO A   8       6.796   4.770   0.677  1.00  0.00           H   new
ATOM      0  HG2 PRO A   8       6.714   6.095  -1.670  1.00  0.00           H   new
ATOM      0  HG3 PRO A   8       8.222   5.476  -1.026  1.00  0.00           H   new
ATOM      0  HD2 PRO A   8       6.434   4.242  -3.141  1.00  0.00           H   new
ATOM      0  HD3 PRO A   8       8.172   4.463  -3.175  1.00  0.00           H   new
ATOM    122  N   PRO A   9       4.984   1.653   0.515  1.00  0.00           N
ATOM    123  CA  PRO A   9       3.720   0.936   0.566  1.00  0.00           C
ATOM    124  C   PRO A   9       2.530   1.882   0.396  1.00  0.00           C
ATOM    125  O   PRO A   9       2.459   2.947   1.029  1.00  0.00           O
ATOM    126  CB  PRO A   9       3.709   0.302   1.962  1.00  0.00           C
ATOM    127  CG  PRO A   9       4.619   1.148   2.782  1.00  0.00           C
ATOM    128  CD  PRO A   9       5.646   1.710   1.839  1.00  0.00           C
ATOM      0  HA  PRO A   9       3.632   0.203  -0.236  1.00  0.00           H   new
ATOM      0  HB2 PRO A   9       2.702   0.287   2.380  1.00  0.00           H   new
ATOM      0  HB3 PRO A   9       4.056  -0.731   1.928  1.00  0.00           H   new
ATOM      0  HG2 PRO A   9       4.066   1.948   3.275  1.00  0.00           H   new
ATOM      0  HG3 PRO A   9       5.094   0.559   3.567  1.00  0.00           H   new
ATOM      0  HD2 PRO A   9       5.917   2.731   2.106  1.00  0.00           H   new
ATOM      0  HD3 PRO A   9       6.564   1.123   1.852  1.00  0.00           H   new
ATOM    136  N   ARG A  10       1.631   1.516  -0.468  1.00  0.00           N
ATOM    137  CA  ARG A  10       0.452   2.286  -0.700  1.00  0.00           C
ATOM    138  C   ARG A  10      -0.645   1.674   0.141  1.00  0.00           C
ATOM    139  O   ARG A  10      -1.040   0.528  -0.085  1.00  0.00           O
ATOM    140  CB  ARG A  10       0.097   2.254  -2.197  1.00  0.00           C
ATOM    141  CG  ARG A  10      -0.970   3.251  -2.630  1.00  0.00           C
ATOM    142  CD  ARG A  10      -0.556   4.675  -2.273  1.00  0.00           C
ATOM    143  NE  ARG A  10       0.799   5.000  -2.757  1.00  0.00           N
ATOM    144  CZ  ARG A  10       1.732   5.669  -2.052  1.00  0.00           C
ATOM    145  NH1 ARG A  10       1.462   6.110  -0.826  1.00  0.00           N
ATOM    146  NH2 ARG A  10       2.937   5.874  -2.576  1.00  0.00           N
ATOM      0  H   ARG A  10       1.698   0.670  -1.033  1.00  0.00           H   new
ATOM      0  HA  ARG A  10       0.593   3.331  -0.425  1.00  0.00           H   new
ATOM      0  HB2 ARG A  10       1.003   2.442  -2.773  1.00  0.00           H   new
ATOM      0  HB3 ARG A  10      -0.241   1.250  -2.453  1.00  0.00           H   new
ATOM      0  HG2 ARG A  10      -1.132   3.173  -3.705  1.00  0.00           H   new
ATOM      0  HG3 ARG A  10      -1.917   3.010  -2.146  1.00  0.00           H   new
ATOM      0  HD2 ARG A  10      -1.271   5.377  -2.701  1.00  0.00           H   new
ATOM      0  HD3 ARG A  10      -0.594   4.802  -1.191  1.00  0.00           H   new
ATOM      0  HE  ARG A  10       1.049   4.695  -3.698  1.00  0.00           H   new
ATOM      0 HH11 ARG A  10       0.544   5.942  -0.414  1.00  0.00           H   new
ATOM      0 HH12 ARG A  10       2.173   6.616  -0.298  1.00  0.00           H   new
ATOM      0 HH21 ARG A  10       3.153   5.525  -3.510  1.00  0.00           H   new
ATOM      0 HH22 ARG A  10       3.645   6.380  -2.044  1.00  0.00           H   new
ATOM    160  N   CYS A  11      -1.077   2.391   1.137  1.00  0.00           N
ATOM    161  CA  CYS A  11      -2.055   1.882   2.053  1.00  0.00           C
ATOM    162  C   CYS A  11      -3.415   2.490   1.817  1.00  0.00           C
ATOM    163  O   CYS A  11      -3.580   3.714   1.780  1.00  0.00           O
ATOM    164  CB  CYS A  11      -1.607   2.073   3.500  1.00  0.00           C
ATOM    165  SG  CYS A  11      -0.051   1.203   3.922  1.00  0.00           S
ATOM      0  H   CYS A  11      -0.763   3.341   1.337  1.00  0.00           H   new
ATOM      0  HA  CYS A  11      -2.145   0.811   1.868  1.00  0.00           H   new
ATOM      0  HB2 CYS A  11      -1.479   3.138   3.692  1.00  0.00           H   new
ATOM      0  HB3 CYS A  11      -2.398   1.723   4.163  1.00  0.00           H   new
ATOM    170  N   PHE A  12      -4.362   1.631   1.608  1.00  0.00           N
ATOM    171  CA  PHE A  12      -5.738   1.986   1.416  1.00  0.00           C
ATOM    172  C   PHE A  12      -6.404   2.022   2.789  1.00  0.00           C
ATOM    173  O   PHE A  12      -6.032   1.221   3.666  1.00  0.00           O
ATOM    174  CB  PHE A  12      -6.419   0.946   0.517  1.00  0.00           C
ATOM    175  CG  PHE A  12      -5.808   0.809  -0.861  1.00  0.00           C
ATOM    176  CD1 PHE A  12      -4.699  -0.001  -1.078  1.00  0.00           C
ATOM    177  CD2 PHE A  12      -6.350   1.479  -1.935  1.00  0.00           C
ATOM    178  CE1 PHE A  12      -4.149  -0.130  -2.336  1.00  0.00           C
ATOM    179  CE2 PHE A  12      -5.805   1.356  -3.195  1.00  0.00           C
ATOM    180  CZ  PHE A  12      -4.702   0.551  -3.396  1.00  0.00           C
ATOM      0  H   PHE A  12      -4.195   0.626   1.564  1.00  0.00           H   new
ATOM      0  HA  PHE A  12      -5.824   2.959   0.933  1.00  0.00           H   new
ATOM      0  HB2 PHE A  12      -6.384  -0.024   1.014  1.00  0.00           H   new
ATOM      0  HB3 PHE A  12      -7.471   1.211   0.409  1.00  0.00           H   new
ATOM      0  HD1 PHE A  12      -4.262  -0.537  -0.249  1.00  0.00           H   new
ATOM      0  HD2 PHE A  12      -7.214   2.110  -1.788  1.00  0.00           H   new
ATOM      0  HE1 PHE A  12      -3.287  -0.763  -2.489  1.00  0.00           H   new
ATOM      0  HE2 PHE A  12      -6.242   1.890  -4.026  1.00  0.00           H   new
ATOM      0  HZ  PHE A  12      -4.274   0.456  -4.383  1.00  0.00           H   new
ATOM    190  N   PRO A  13      -7.403   2.913   2.991  1.00  0.00           N
ATOM    191  CA  PRO A  13      -8.047   3.141   4.305  1.00  0.00           C
ATOM    192  C   PRO A  13      -8.657   1.888   4.934  1.00  0.00           C
ATOM    193  O   PRO A  13      -8.751   1.788   6.159  1.00  0.00           O
ATOM    194  CB  PRO A  13      -9.151   4.172   4.000  1.00  0.00           C
ATOM    195  CG  PRO A  13      -9.340   4.109   2.522  1.00  0.00           C
ATOM    196  CD  PRO A  13      -7.997   3.776   1.952  1.00  0.00           C
ATOM      0  HA  PRO A  13      -7.309   3.471   5.036  1.00  0.00           H   new
ATOM      0  HB2 PRO A  13     -10.074   3.929   4.527  1.00  0.00           H   new
ATOM      0  HB3 PRO A  13      -8.856   5.172   4.318  1.00  0.00           H   new
ATOM      0  HG2 PRO A  13     -10.077   3.352   2.254  1.00  0.00           H   new
ATOM      0  HG3 PRO A  13      -9.705   5.060   2.134  1.00  0.00           H   new
ATOM      0  HD2 PRO A  13      -8.081   3.259   0.996  1.00  0.00           H   new
ATOM      0  HD3 PRO A  13      -7.398   4.670   1.779  1.00  0.00           H   new
ATOM    204  N   ASP A  14      -9.021   0.921   4.110  1.00  0.00           N
ATOM    205  CA  ASP A  14      -9.680  -0.281   4.596  1.00  0.00           C
ATOM    206  C   ASP A  14      -8.676  -1.272   5.179  1.00  0.00           C
ATOM    207  O   ASP A  14      -9.067  -2.274   5.781  1.00  0.00           O
ATOM    208  CB  ASP A  14     -10.520  -0.945   3.496  1.00  0.00           C
ATOM    209  CG  ASP A  14      -9.702  -1.599   2.413  1.00  0.00           C
ATOM    210  OD1 ASP A  14      -9.881  -2.821   2.182  1.00  0.00           O
ATOM    211  OD2 ASP A  14      -8.884  -0.911   1.762  1.00  0.00           O
ATOM      0  H   ASP A  14      -8.872   0.944   3.101  1.00  0.00           H   new
ATOM      0  HA  ASP A  14     -10.354   0.024   5.396  1.00  0.00           H   new
ATOM      0  HB2 ASP A  14     -11.168  -1.694   3.950  1.00  0.00           H   new
ATOM      0  HB3 ASP A  14     -11.168  -0.194   3.044  1.00  0.00           H   new