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   83:sc=    1.53
USER  MOD Set 1.2: A   6 SER OG  :   rot   79:sc=    2.17
USER  MOD Single : A   1 GLY N   :NH3+    163:sc=  -0.492   (180deg=-0.642)
USER  MOD Single : A   5 LYS NZ  :NH3+    164:sc=  -0.045   (180deg=-0.308)
USER  MOD -----------------------------------------------------------------
ATOM      1  N   GLY A   1      -7.504  -0.739   4.945  1.00  0.00           N
ATOM      2  CA  GLY A   1      -6.542  -1.596   5.601  1.00  0.00           C
ATOM      3  C   GLY A   1      -5.850  -2.553   4.668  1.00  0.00           C
ATOM      4  O   GLY A   1      -5.742  -3.747   4.962  1.00  0.00           O
ATOM      0  H2  GLY A   1      -8.137  -0.320   5.656  1.00  0.00           H   new
ATOM      0  HA2 GLY A   1      -5.793  -0.976   6.093  1.00  0.00           H   new
ATOM      0  HA3 GLY A   1      -7.048  -2.165   6.381  1.00  0.00           H   new
ATOM      8  N   ARG A   2      -5.386  -2.055   3.548  1.00  0.00           N
ATOM      9  CA  ARG A   2      -4.665  -2.883   2.590  1.00  0.00           C
ATOM     10  C   ARG A   2      -3.401  -2.188   2.153  1.00  0.00           C
ATOM     11  O   ARG A   2      -3.463  -1.103   1.601  1.00  0.00           O
ATOM     12  CB  ARG A   2      -5.527  -3.201   1.366  1.00  0.00           C
ATOM     13  CG  ARG A   2      -6.756  -4.028   1.674  1.00  0.00           C
ATOM     14  CD  ARG A   2      -7.585  -4.278   0.435  1.00  0.00           C
ATOM     15  NE  ARG A   2      -6.870  -5.062  -0.571  1.00  0.00           N
ATOM     16  CZ  ARG A   2      -7.388  -5.484  -1.723  1.00  0.00           C
ATOM     17  NH1 ARG A   2      -8.660  -5.216  -2.026  1.00  0.00           N
ATOM     18  NH2 ARG A   2      -6.632  -6.175  -2.564  1.00  0.00           N
ATOM      0  H   ARG A   2      -5.491  -1.079   3.270  1.00  0.00           H   new
ATOM      0  HA  ARG A   2      -4.414  -3.822   3.084  1.00  0.00           H   new
ATOM      0  HB2 ARG A   2      -5.839  -2.265   0.902  1.00  0.00           H   new
ATOM      0  HB3 ARG A   2      -4.918  -3.733   0.635  1.00  0.00           H   new
ATOM      0  HG2 ARG A   2      -6.454  -4.981   2.109  1.00  0.00           H   new
ATOM      0  HG3 ARG A   2      -7.362  -3.515   2.421  1.00  0.00           H   new
ATOM      0  HD2 ARG A   2      -8.500  -4.800   0.714  1.00  0.00           H   new
ATOM      0  HD3 ARG A   2      -7.882  -3.323   0.002  1.00  0.00           H   new
ATOM      0  HE  ARG A   2      -5.899  -5.305  -0.375  1.00  0.00           H   new
ATOM      0 HH11 ARG A   2      -9.239  -4.686  -1.374  1.00  0.00           H   new
ATOM      0 HH12 ARG A   2      -9.053  -5.541  -2.909  1.00  0.00           H   new
ATOM      0 HH21 ARG A   2      -5.661  -6.380  -2.327  1.00  0.00           H   new
ATOM      0 HH22 ARG A   2      -7.021  -6.502  -3.448  1.00  0.00           H   new
ATOM     32  N   CYS A   3      -2.272  -2.789   2.418  1.00  0.00           N
ATOM     33  CA  CYS A   3      -0.998  -2.221   2.020  1.00  0.00           C
ATOM     34  C   CYS A   3      -0.334  -3.113   0.993  1.00  0.00           C
ATOM     35  O   CYS A   3      -0.291  -4.345   1.158  1.00  0.00           O
ATOM     36  CB  CYS A   3      -0.068  -2.050   3.229  1.00  0.00           C
ATOM     37  SG  CYS A   3      -0.738  -1.005   4.566  1.00  0.00           S
ATOM      0  H   CYS A   3      -2.202  -3.679   2.911  1.00  0.00           H   new
ATOM      0  HA  CYS A   3      -1.186  -1.239   1.587  1.00  0.00           H   new
ATOM      0  HB2 CYS A   3       0.161  -3.035   3.636  1.00  0.00           H   new
ATOM      0  HB3 CYS A   3       0.874  -1.620   2.888  1.00  0.00           H   new
ATOM     42  N   THR A   4       0.144  -2.522  -0.067  1.00  0.00           N
ATOM     43  CA  THR A   4       0.863  -3.242  -1.080  1.00  0.00           C
ATOM     44  C   THR A   4       2.329  -3.321  -0.680  1.00  0.00           C
ATOM     45  O   THR A   4       2.854  -2.377  -0.067  1.00  0.00           O
ATOM     46  CB  THR A   4       0.743  -2.516  -2.440  1.00  0.00           C
ATOM     47  OG1 THR A   4       1.149  -1.130  -2.295  1.00  0.00           O
ATOM     48  CG2 THR A   4      -0.688  -2.572  -2.959  1.00  0.00           C
ATOM      0  H   THR A   4       0.045  -1.524  -0.253  1.00  0.00           H   new
ATOM      0  HA  THR A   4       0.443  -4.243  -1.177  1.00  0.00           H   new
ATOM      0  HB  THR A   4       1.395  -3.018  -3.155  1.00  0.00           H   new
ATOM      0  HG1 THR A   4       2.126  -1.068  -2.349  1.00  0.00           H   new
ATOM      0 HG21 THR A   4      -0.748  -2.055  -3.917  1.00  0.00           H   new
ATOM      0 HG22 THR A   4      -0.988  -3.612  -3.089  1.00  0.00           H   new
ATOM      0 HG23 THR A   4      -1.354  -2.089  -2.244  1.00  0.00           H   new
ATOM     56  N   LYS A   5       2.997  -4.413  -0.999  1.00  0.00           N
ATOM     57  CA  LYS A   5       4.409  -4.517  -0.695  1.00  0.00           C
ATOM     58  C   LYS A   5       5.194  -3.833  -1.791  1.00  0.00           C
ATOM     59  O   LYS A   5       5.696  -4.469  -2.728  1.00  0.00           O
ATOM     60  CB  LYS A   5       4.877  -5.958  -0.524  1.00  0.00           C
ATOM     61  CG  LYS A   5       4.165  -6.728   0.564  1.00  0.00           C
ATOM     62  CD  LYS A   5       4.775  -8.105   0.748  1.00  0.00           C
ATOM     63  CE  LYS A   5       4.013  -8.926   1.774  1.00  0.00           C
ATOM     64  NZ  LYS A   5       2.615  -9.173   1.360  1.00  0.00           N
ATOM      0  H   LYS A   5       2.592  -5.227  -1.461  1.00  0.00           H   new
ATOM      0  HA  LYS A   5       4.582  -4.027   0.263  1.00  0.00           H   new
ATOM      0  HB2 LYS A   5       4.743  -6.484  -1.469  1.00  0.00           H   new
ATOM      0  HB3 LYS A   5       5.946  -5.956  -0.309  1.00  0.00           H   new
ATOM      0  HG2 LYS A   5       4.220  -6.174   1.501  1.00  0.00           H   new
ATOM      0  HG3 LYS A   5       3.109  -6.825   0.313  1.00  0.00           H   new
ATOM      0  HD2 LYS A   5       4.781  -8.631  -0.207  1.00  0.00           H   new
ATOM      0  HD3 LYS A   5       5.814  -8.004   1.062  1.00  0.00           H   new
ATOM      0  HE2 LYS A   5       4.520  -9.879   1.924  1.00  0.00           H   new
ATOM      0  HE3 LYS A   5       4.021  -8.406   2.732  1.00  0.00           H   new
ATOM      0  HZ1 LYS A   5       2.215  -9.944   1.932  1.00  0.00           H   new
ATOM      0  HZ2 LYS A   5       2.053  -8.309   1.501  1.00  0.00           H   new
ATOM      0  HZ3 LYS A   5       2.593  -9.440   0.355  1.00  0.00           H   new
ATOM     78  N   SER A   6       5.205  -2.554  -1.722  1.00  0.00           N
ATOM     79  CA  SER A   6       5.849  -1.737  -2.682  1.00  0.00           C
ATOM     80  C   SER A   6       6.774  -0.762  -1.974  1.00  0.00           C
ATOM     81  O   SER A   6       6.872  -0.781  -0.736  1.00  0.00           O
ATOM     82  CB  SER A   6       4.762  -1.014  -3.494  1.00  0.00           C
ATOM     83  OG  SER A   6       3.770  -0.441  -2.629  1.00  0.00           O
ATOM      0  H   SER A   6       4.752  -2.030  -0.973  1.00  0.00           H   new
ATOM      0  HA  SER A   6       6.461  -2.329  -3.363  1.00  0.00           H   new
ATOM      0  HB2 SER A   6       5.217  -0.231  -4.101  1.00  0.00           H   new
ATOM      0  HB3 SER A   6       4.289  -1.716  -4.181  1.00  0.00           H   new
ATOM      0  HG  SER A   6       4.114   0.391  -2.243  1.00  0.00           H   new
ATOM     89  N   ILE A   7       7.470   0.048  -2.728  1.00  0.00           N
ATOM     90  CA  ILE A   7       8.322   1.070  -2.177  1.00  0.00           C
ATOM     91  C   ILE A   7       7.854   2.395  -2.753  1.00  0.00           C
ATOM     92  O   ILE A   7       8.106   2.671  -3.937  1.00  0.00           O
ATOM     93  CB  ILE A   7       9.854   0.887  -2.532  1.00  0.00           C
ATOM     94  CG1 ILE A   7      10.432  -0.466  -2.056  1.00  0.00           C
ATOM     95  CG2 ILE A   7      10.685   2.030  -1.954  1.00  0.00           C
ATOM     96  CD1 ILE A   7       9.995  -1.663  -2.867  1.00  0.00           C
ATOM      0  H   ILE A   7       7.462   0.017  -3.748  1.00  0.00           H   new
ATOM      0  HA  ILE A   7       8.247   1.018  -1.091  1.00  0.00           H   new
ATOM      0  HB  ILE A   7       9.913   0.900  -3.620  1.00  0.00           H   new
ATOM      0 HG12 ILE A   7      11.520  -0.408  -2.078  1.00  0.00           H   new
ATOM      0 HG13 ILE A   7      10.142  -0.623  -1.017  1.00  0.00           H   new
ATOM      0 HG21 ILE A   7      11.734   1.883  -2.211  1.00  0.00           H   new
ATOM      0 HG22 ILE A   7      10.339   2.977  -2.369  1.00  0.00           H   new
ATOM      0 HG23 ILE A   7      10.576   2.047  -0.870  1.00  0.00           H   new
ATOM      0 HD11 ILE A   7      10.450  -2.565  -2.459  1.00  0.00           H   new
ATOM      0 HD12 ILE A   7       8.910  -1.754  -2.826  1.00  0.00           H   new
ATOM      0 HD13 ILE A   7      10.309  -1.535  -3.903  1.00  0.00           H   new
ATOM    108  N   PRO A   8       7.103   3.205  -2.003  1.00  0.00           N
ATOM    109  CA  PRO A   8       6.660   2.903  -0.636  1.00  0.00           C
ATOM    110  C   PRO A   8       5.367   2.052  -0.636  1.00  0.00           C
ATOM    111  O   PRO A   8       4.693   1.935  -1.678  1.00  0.00           O
ATOM    112  CB  PRO A   8       6.372   4.300  -0.075  1.00  0.00           C
ATOM    113  CG  PRO A   8       5.920   5.095  -1.251  1.00  0.00           C
ATOM    114  CD  PRO A   8       6.612   4.508  -2.455  1.00  0.00           C
ATOM      0  HA  PRO A   8       7.390   2.329  -0.065  1.00  0.00           H   new
ATOM      0  HB2 PRO A   8       5.604   4.266   0.698  1.00  0.00           H   new
ATOM      0  HB3 PRO A   8       7.262   4.736   0.379  1.00  0.00           H   new
ATOM      0  HG2 PRO A   8       4.837   5.042  -1.362  1.00  0.00           H   new
ATOM      0  HG3 PRO A   8       6.177   6.147  -1.130  1.00  0.00           H   new
ATOM      0  HD2 PRO A   8       5.925   4.403  -3.294  1.00  0.00           H   new
ATOM      0  HD3 PRO A   8       7.430   5.145  -2.791  1.00  0.00           H   new
ATOM    122  N   PRO A   9       5.035   1.392   0.486  1.00  0.00           N
ATOM    123  CA  PRO A   9       3.800   0.619   0.605  1.00  0.00           C
ATOM    124  C   PRO A   9       2.592   1.532   0.514  1.00  0.00           C
ATOM    125  O   PRO A   9       2.524   2.559   1.197  1.00  0.00           O
ATOM    126  CB  PRO A   9       3.887   0.003   2.010  1.00  0.00           C
ATOM    127  CG  PRO A   9       5.328   0.062   2.350  1.00  0.00           C
ATOM    128  CD  PRO A   9       5.837   1.312   1.713  1.00  0.00           C
ATOM      0  HA  PRO A   9       3.693  -0.126  -0.184  1.00  0.00           H   new
ATOM      0  HB2 PRO A   9       3.286   0.563   2.727  1.00  0.00           H   new
ATOM      0  HB3 PRO A   9       3.519  -1.023   2.018  1.00  0.00           H   new
ATOM      0  HG2 PRO A   9       5.476   0.083   3.430  1.00  0.00           H   new
ATOM      0  HG3 PRO A   9       5.856  -0.814   1.973  1.00  0.00           H   new
ATOM      0  HD2 PRO A   9       5.689   2.183   2.352  1.00  0.00           H   new
ATOM      0  HD3 PRO A   9       6.904   1.252   1.497  1.00  0.00           H   new
ATOM    136  N   ARG A  10       1.673   1.192  -0.342  1.00  0.00           N
ATOM    137  CA  ARG A  10       0.491   1.985  -0.498  1.00  0.00           C
ATOM    138  C   ARG A  10      -0.595   1.374   0.332  1.00  0.00           C
ATOM    139  O   ARG A  10      -1.027   0.248   0.071  1.00  0.00           O
ATOM    140  CB  ARG A  10       0.085   2.074  -1.970  1.00  0.00           C
ATOM    141  CG  ARG A  10       1.158   2.689  -2.865  1.00  0.00           C
ATOM    142  CD  ARG A  10       1.508   4.108  -2.435  1.00  0.00           C
ATOM    143  NE  ARG A  10       0.351   4.994  -2.519  1.00  0.00           N
ATOM    144  CZ  ARG A  10       0.270   6.222  -1.994  1.00  0.00           C
ATOM    145  NH1 ARG A  10       1.283   6.739  -1.294  1.00  0.00           N
ATOM    146  NH2 ARG A  10      -0.834   6.926  -2.167  1.00  0.00           N
ATOM      0  H   ARG A  10       1.720   0.369  -0.943  1.00  0.00           H   new
ATOM      0  HA  ARG A  10       0.677   3.005  -0.161  1.00  0.00           H   new
ATOM      0  HB2 ARG A  10      -0.150   1.074  -2.334  1.00  0.00           H   new
ATOM      0  HB3 ARG A  10      -0.827   2.666  -2.051  1.00  0.00           H   new
ATOM      0  HG2 ARG A  10       2.054   2.069  -2.837  1.00  0.00           H   new
ATOM      0  HG3 ARG A  10       0.809   2.698  -3.898  1.00  0.00           H   new
ATOM      0  HD2 ARG A  10       1.885   4.097  -1.412  1.00  0.00           H   new
ATOM      0  HD3 ARG A  10       2.309   4.493  -3.066  1.00  0.00           H   new
ATOM      0  HE  ARG A  10      -0.466   4.647  -3.021  1.00  0.00           H   new
ATOM      0 HH11 ARG A  10       2.135   6.196  -1.153  1.00  0.00           H   new
ATOM      0 HH12 ARG A  10       1.205   7.677  -0.901  1.00  0.00           H   new
ATOM      0 HH21 ARG A  10      -1.612   6.532  -2.696  1.00  0.00           H   new
ATOM      0 HH22 ARG A  10      -0.908   7.863  -1.772  1.00  0.00           H   new
ATOM    160  N   CYS A  11      -0.978   2.068   1.356  1.00  0.00           N
ATOM    161  CA  CYS A  11      -1.973   1.589   2.260  1.00  0.00           C
ATOM    162  C   CYS A  11      -3.294   2.272   2.024  1.00  0.00           C
ATOM    163  O   CYS A  11      -3.433   3.488   2.198  1.00  0.00           O
ATOM    164  CB  CYS A  11      -1.520   1.782   3.702  1.00  0.00           C
ATOM    165  SG  CYS A  11      -0.020   0.846   4.149  1.00  0.00           S
ATOM      0  H   CYS A  11      -0.607   2.989   1.590  1.00  0.00           H   new
ATOM      0  HA  CYS A  11      -2.109   0.523   2.078  1.00  0.00           H   new
ATOM      0  HB2 CYS A  11      -1.337   2.843   3.874  1.00  0.00           H   new
ATOM      0  HB3 CYS A  11      -2.331   1.486   4.368  1.00  0.00           H   new
ATOM    170  N   PHE A  12      -4.253   1.493   1.641  1.00  0.00           N
ATOM    171  CA  PHE A  12      -5.582   1.961   1.396  1.00  0.00           C
ATOM    172  C   PHE A  12      -6.317   2.068   2.718  1.00  0.00           C
ATOM    173  O   PHE A  12      -6.104   1.226   3.604  1.00  0.00           O
ATOM    174  CB  PHE A  12      -6.311   0.999   0.446  1.00  0.00           C
ATOM    175  CG  PHE A  12      -5.682   0.899  -0.917  1.00  0.00           C
ATOM    176  CD1 PHE A  12      -6.092   1.732  -1.941  1.00  0.00           C
ATOM    177  CD2 PHE A  12      -4.675  -0.023  -1.174  1.00  0.00           C
ATOM    178  CE1 PHE A  12      -5.514   1.652  -3.193  1.00  0.00           C
ATOM    179  CE2 PHE A  12      -4.094  -0.107  -2.422  1.00  0.00           C
ATOM    180  CZ  PHE A  12      -4.514   0.731  -3.432  1.00  0.00           C
ATOM      0  H   PHE A  12      -4.134   0.492   1.486  1.00  0.00           H   new
ATOM      0  HA  PHE A  12      -5.549   2.943   0.924  1.00  0.00           H   new
ATOM      0  HB2 PHE A  12      -6.337   0.007   0.898  1.00  0.00           H   new
ATOM      0  HB3 PHE A  12      -7.345   1.326   0.336  1.00  0.00           H   new
ATOM      0  HD1 PHE A  12      -6.874   2.454  -1.760  1.00  0.00           H   new
ATOM      0  HD2 PHE A  12      -4.343  -0.683  -0.386  1.00  0.00           H   new
ATOM      0  HE1 PHE A  12      -5.844   2.309  -3.984  1.00  0.00           H   new
ATOM      0  HE2 PHE A  12      -3.312  -0.828  -2.607  1.00  0.00           H   new
ATOM      0  HZ  PHE A  12      -4.061   0.667  -4.410  1.00  0.00           H   new
ATOM    190  N   PRO A  13      -7.157   3.120   2.883  1.00  0.00           N
ATOM    191  CA  PRO A  13      -7.951   3.380   4.109  1.00  0.00           C
ATOM    192  C   PRO A  13      -8.649   2.145   4.714  1.00  0.00           C
ATOM    193  O   PRO A  13      -8.807   2.050   5.943  1.00  0.00           O
ATOM    194  CB  PRO A  13      -8.999   4.385   3.635  1.00  0.00           C
ATOM    195  CG  PRO A  13      -8.332   5.145   2.543  1.00  0.00           C
ATOM    196  CD  PRO A  13      -7.369   4.194   1.877  1.00  0.00           C
ATOM      0  HA  PRO A  13      -7.299   3.723   4.913  1.00  0.00           H   new
ATOM      0  HB2 PRO A  13      -9.896   3.881   3.275  1.00  0.00           H   new
ATOM      0  HB3 PRO A  13      -9.308   5.046   4.445  1.00  0.00           H   new
ATOM      0  HG2 PRO A  13      -9.065   5.517   1.827  1.00  0.00           H   new
ATOM      0  HG3 PRO A  13      -7.806   6.013   2.941  1.00  0.00           H   new
ATOM      0  HD2 PRO A  13      -7.781   3.795   0.950  1.00  0.00           H   new
ATOM      0  HD3 PRO A  13      -6.433   4.690   1.622  1.00  0.00           H   new
ATOM    204  N   ASP A  14      -9.050   1.206   3.878  1.00  0.00           N
ATOM    205  CA  ASP A  14      -9.747   0.001   4.350  1.00  0.00           C
ATOM    206  C   ASP A  14      -8.788  -1.034   4.955  1.00  0.00           C
ATOM    207  O   ASP A  14      -9.221  -2.085   5.433  1.00  0.00           O
ATOM    208  CB  ASP A  14     -10.624  -0.641   3.261  1.00  0.00           C
ATOM    209  CG  ASP A  14      -9.850  -1.231   2.108  1.00  0.00           C
ATOM    210  OD1 ASP A  14      -9.529  -2.422   2.141  1.00  0.00           O
ATOM    211  OD2 ASP A  14      -9.592  -0.516   1.121  1.00  0.00           O
ATOM      0  H   ASP A  14      -8.910   1.244   2.868  1.00  0.00           H   new
ATOM      0  HA  ASP A  14     -10.410   0.341   5.146  1.00  0.00           H   new
ATOM      0  HB2 ASP A  14     -11.231  -1.425   3.715  1.00  0.00           H   new
ATOM      0  HB3 ASP A  14     -11.312   0.111   2.875  1.00  0.00           H   new