USER  MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3
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= -0.0452   (180deg=-0.0452)
USER  MOD Single : A   4 THR OG1 :   rot  104:sc=   0.919
USER  MOD Single : A   5 LYS NZ  :NH3+    170:sc=-0.00302   (180deg=-0.11)
USER  MOD Single : A   6 SER OG  :   rot  180:sc=  -0.036
USER  MOD -----------------------------------------------------------------
ATOM      1  N   GLY A   1      -7.504  -1.238   4.541  1.00  0.00           N
ATOM      2  CA  GLY A   1      -6.539  -2.056   5.244  1.00  0.00           C
ATOM      3  C   GLY A   1      -5.580  -2.707   4.296  1.00  0.00           C
ATOM      4  O   GLY A   1      -5.142  -3.847   4.506  1.00  0.00           O
ATOM      0  H2  GLY A   1      -8.154  -0.801   5.226  1.00  0.00           H   new
ATOM      0  HA2 GLY A   1      -5.988  -1.441   5.956  1.00  0.00           H   new
ATOM      0  HA3 GLY A   1      -7.059  -2.821   5.820  1.00  0.00           H   new
ATOM      8  N   ARG A   2      -5.236  -1.988   3.265  1.00  0.00           N
ATOM      9  CA  ARG A   2      -4.394  -2.512   2.226  1.00  0.00           C
ATOM     10  C   ARG A   2      -3.112  -1.727   2.180  1.00  0.00           C
ATOM     11  O   ARG A   2      -3.138  -0.545   1.880  1.00  0.00           O
ATOM     12  CB  ARG A   2      -5.084  -2.324   0.896  1.00  0.00           C
ATOM     13  CG  ARG A   2      -4.482  -3.093  -0.262  1.00  0.00           C
ATOM     14  CD  ARG A   2      -4.935  -2.508  -1.595  1.00  0.00           C
ATOM     15  NE  ARG A   2      -6.312  -1.991  -1.553  1.00  0.00           N
ATOM     16  CZ  ARG A   2      -6.904  -1.342  -2.557  1.00  0.00           C
ATOM     17  NH1 ARG A   2      -6.393  -1.387  -3.786  1.00  0.00           N
ATOM     18  NH2 ARG A   2      -8.017  -0.668  -2.330  1.00  0.00           N
ATOM      0  H   ARG A   2      -5.531  -1.022   3.121  1.00  0.00           H   new
ATOM      0  HA  ARG A   2      -4.195  -3.566   2.422  1.00  0.00           H   new
ATOM      0  HB2 ARG A   2      -6.128  -2.619   1.002  1.00  0.00           H   new
ATOM      0  HB3 ARG A   2      -5.076  -1.262   0.649  1.00  0.00           H   new
ATOM      0  HG2 ARG A   2      -3.394  -3.063  -0.198  1.00  0.00           H   new
ATOM      0  HG3 ARG A   2      -4.776  -4.141  -0.201  1.00  0.00           H   new
ATOM      0  HD2 ARG A   2      -4.258  -1.703  -1.882  1.00  0.00           H   new
ATOM      0  HD3 ARG A   2      -4.863  -3.275  -2.366  1.00  0.00           H   new
ATOM      0  HE  ARG A   2      -6.850  -2.139  -0.699  1.00  0.00           H   new
ATOM      0 HH11 ARG A   2      -5.542  -1.921  -3.965  1.00  0.00           H   new
ATOM      0 HH12 ARG A   2      -6.852  -0.888  -4.548  1.00  0.00           H   new
ATOM      0 HH21 ARG A   2      -8.418  -0.646  -1.392  1.00  0.00           H   new
ATOM      0 HH22 ARG A   2      -8.476  -0.169  -3.092  1.00  0.00           H   new
ATOM     32  N   CYS A   3      -2.026  -2.345   2.492  1.00  0.00           N
ATOM     33  CA  CYS A   3      -0.748  -1.707   2.361  1.00  0.00           C
ATOM     34  C   CYS A   3       0.022  -2.439   1.294  1.00  0.00           C
ATOM     35  O   CYS A   3       0.046  -3.668   1.289  1.00  0.00           O
ATOM     36  CB  CYS A   3       0.008  -1.699   3.690  1.00  0.00           C
ATOM     37  SG  CYS A   3      -0.848  -0.797   5.041  1.00  0.00           S
ATOM      0  H   CYS A   3      -1.991  -3.302   2.844  1.00  0.00           H   new
ATOM      0  HA  CYS A   3      -0.878  -0.663   2.077  1.00  0.00           H   new
ATOM      0  HB2 CYS A   3       0.175  -2.729   4.006  1.00  0.00           H   new
ATOM      0  HB3 CYS A   3       0.989  -1.250   3.534  1.00  0.00           H   new
ATOM     42  N   THR A   4       0.604  -1.706   0.383  1.00  0.00           N
ATOM     43  CA  THR A   4       1.304  -2.290  -0.729  1.00  0.00           C
ATOM     44  C   THR A   4       2.604  -2.973  -0.305  1.00  0.00           C
ATOM     45  O   THR A   4       3.367  -2.451   0.542  1.00  0.00           O
ATOM     46  CB  THR A   4       1.593  -1.226  -1.818  1.00  0.00           C
ATOM     47  OG1 THR A   4       2.288  -0.112  -1.243  1.00  0.00           O
ATOM     48  CG2 THR A   4       0.302  -0.741  -2.458  1.00  0.00           C
ATOM      0  H   THR A   4       0.606  -0.686   0.391  1.00  0.00           H   new
ATOM      0  HA  THR A   4       0.650  -3.058  -1.143  1.00  0.00           H   new
ATOM      0  HB  THR A   4       2.213  -1.687  -2.587  1.00  0.00           H   new
ATOM      0  HG1 THR A   4       3.235  -0.154  -1.491  1.00  0.00           H   new
ATOM      0 HG21 THR A   4       0.531   0.005  -3.219  1.00  0.00           H   new
ATOM      0 HG22 THR A   4      -0.214  -1.583  -2.919  1.00  0.00           H   new
ATOM      0 HG23 THR A   4      -0.338  -0.297  -1.695  1.00  0.00           H   new
ATOM     56  N   LYS A   5       2.839  -4.150  -0.863  1.00  0.00           N
ATOM     57  CA  LYS A   5       4.081  -4.854  -0.652  1.00  0.00           C
ATOM     58  C   LYS A   5       5.161  -4.205  -1.515  1.00  0.00           C
ATOM     59  O   LYS A   5       6.366  -4.287  -1.220  1.00  0.00           O
ATOM     60  CB  LYS A   5       3.930  -6.361  -0.949  1.00  0.00           C
ATOM     61  CG  LYS A   5       3.463  -6.705  -2.360  1.00  0.00           C
ATOM     62  CD  LYS A   5       3.288  -8.206  -2.525  1.00  0.00           C
ATOM     63  CE  LYS A   5       2.800  -8.576  -3.922  1.00  0.00           C
ATOM     64  NZ  LYS A   5       3.757  -8.182  -4.977  1.00  0.00           N
ATOM      0  H   LYS A   5       2.177  -4.635  -1.468  1.00  0.00           H   new
ATOM      0  HA  LYS A   5       4.372  -4.780   0.396  1.00  0.00           H   new
ATOM      0  HB2 LYS A   5       4.890  -6.847  -0.773  1.00  0.00           H   new
ATOM      0  HB3 LYS A   5       3.223  -6.786  -0.237  1.00  0.00           H   new
ATOM      0  HG2 LYS A   5       2.520  -6.200  -2.568  1.00  0.00           H   new
ATOM      0  HG3 LYS A   5       4.188  -6.338  -3.087  1.00  0.00           H   new
ATOM      0  HD2 LYS A   5       4.237  -8.705  -2.329  1.00  0.00           H   new
ATOM      0  HD3 LYS A   5       2.577  -8.571  -1.784  1.00  0.00           H   new
ATOM      0  HE2 LYS A   5       2.632  -9.652  -3.972  1.00  0.00           H   new
ATOM      0  HE3 LYS A   5       1.840  -8.094  -4.108  1.00  0.00           H   new
ATOM      0  HZ1 LYS A   5       3.466  -8.601  -5.884  1.00  0.00           H   new
ATOM      0  HZ2 LYS A   5       3.772  -7.146  -5.063  1.00  0.00           H   new
ATOM      0  HZ3 LYS A   5       4.708  -8.522  -4.728  1.00  0.00           H   new
ATOM     78  N   SER A   6       4.709  -3.536  -2.564  1.00  0.00           N
ATOM     79  CA  SER A   6       5.563  -2.770  -3.412  1.00  0.00           C
ATOM     80  C   SER A   6       5.862  -1.446  -2.735  1.00  0.00           C
ATOM     81  O   SER A   6       4.972  -0.838  -2.106  1.00  0.00           O
ATOM     82  CB  SER A   6       4.903  -2.558  -4.786  1.00  0.00           C
ATOM     83  OG  SER A   6       3.575  -2.029  -4.661  1.00  0.00           O
ATOM      0  H   SER A   6       3.727  -3.519  -2.840  1.00  0.00           H   new
ATOM      0  HA  SER A   6       6.499  -3.304  -3.579  1.00  0.00           H   new
ATOM      0  HB2 SER A   6       5.512  -1.877  -5.381  1.00  0.00           H   new
ATOM      0  HB3 SER A   6       4.868  -3.506  -5.323  1.00  0.00           H   new
ATOM      0  HG  SER A   6       3.187  -1.905  -5.552  1.00  0.00           H   new
ATOM     89  N   ILE A   7       7.081  -1.015  -2.839  1.00  0.00           N
ATOM     90  CA  ILE A   7       7.510   0.202  -2.209  1.00  0.00           C
ATOM     91  C   ILE A   7       7.314   1.385  -3.162  1.00  0.00           C
ATOM     92  O   ILE A   7       7.449   1.228  -4.377  1.00  0.00           O
ATOM     93  CB  ILE A   7       8.989   0.111  -1.751  1.00  0.00           C
ATOM     94  CG1 ILE A   7       9.912  -0.216  -2.945  1.00  0.00           C
ATOM     95  CG2 ILE A   7       9.128  -0.934  -0.645  1.00  0.00           C
ATOM     96  CD1 ILE A   7      11.385  -0.227  -2.615  1.00  0.00           C
ATOM      0  H   ILE A   7       7.811  -1.496  -3.364  1.00  0.00           H   new
ATOM      0  HA  ILE A   7       6.898   0.357  -1.320  1.00  0.00           H   new
ATOM      0  HB  ILE A   7       9.295   1.078  -1.353  1.00  0.00           H   new
ATOM      0 HG12 ILE A   7       9.635  -1.191  -3.345  1.00  0.00           H   new
ATOM      0 HG13 ILE A   7       9.735   0.514  -3.735  1.00  0.00           H   new
ATOM      0 HG21 ILE A   7      10.169  -0.992  -0.328  1.00  0.00           H   new
ATOM      0 HG22 ILE A   7       8.506  -0.650   0.204  1.00  0.00           H   new
ATOM      0 HG23 ILE A   7       8.808  -1.906  -1.020  1.00  0.00           H   new
ATOM      0 HD11 ILE A   7      11.957  -0.465  -3.512  1.00  0.00           H   new
ATOM      0 HD12 ILE A   7      11.682   0.754  -2.245  1.00  0.00           H   new
ATOM      0 HD13 ILE A   7      11.581  -0.978  -1.849  1.00  0.00           H   new
ATOM    108  N   PRO A   8       6.971   2.569  -2.648  1.00  0.00           N
ATOM    109  CA  PRO A   8       6.755   2.809  -1.218  1.00  0.00           C
ATOM    110  C   PRO A   8       5.401   2.236  -0.746  1.00  0.00           C
ATOM    111  O   PRO A   8       4.467   2.095  -1.553  1.00  0.00           O
ATOM    112  CB  PRO A   8       6.764   4.350  -1.107  1.00  0.00           C
ATOM    113  CG  PRO A   8       7.183   4.843  -2.454  1.00  0.00           C
ATOM    114  CD  PRO A   8       6.764   3.785  -3.420  1.00  0.00           C
ATOM      0  HA  PRO A   8       7.509   2.327  -0.595  1.00  0.00           H   new
ATOM      0  HB2 PRO A   8       5.778   4.730  -0.839  1.00  0.00           H   new
ATOM      0  HB3 PRO A   8       7.456   4.684  -0.334  1.00  0.00           H   new
ATOM      0  HG2 PRO A   8       6.708   5.796  -2.687  1.00  0.00           H   new
ATOM      0  HG3 PRO A   8       8.260   5.005  -2.494  1.00  0.00           H   new
ATOM      0  HD2 PRO A   8       5.724   3.901  -3.727  1.00  0.00           H   new
ATOM      0  HD3 PRO A   8       7.367   3.799  -4.328  1.00  0.00           H   new
ATOM    122  N   PRO A   9       5.280   1.873   0.544  1.00  0.00           N
ATOM    123  CA  PRO A   9       4.064   1.280   1.082  1.00  0.00           C
ATOM    124  C   PRO A   9       2.908   2.272   1.164  1.00  0.00           C
ATOM    125  O   PRO A   9       2.954   3.259   1.905  1.00  0.00           O
ATOM    126  CB  PRO A   9       4.460   0.806   2.492  1.00  0.00           C
ATOM    127  CG  PRO A   9       5.944   0.915   2.539  1.00  0.00           C
ATOM    128  CD  PRO A   9       6.305   2.009   1.586  1.00  0.00           C
ATOM      0  HA  PRO A   9       3.705   0.477   0.439  1.00  0.00           H   new
ATOM      0  HB2 PRO A   9       3.995   1.424   3.260  1.00  0.00           H   new
ATOM      0  HB3 PRO A   9       4.135  -0.219   2.668  1.00  0.00           H   new
ATOM      0  HG2 PRO A   9       6.287   1.147   3.547  1.00  0.00           H   new
ATOM      0  HG3 PRO A   9       6.414  -0.025   2.251  1.00  0.00           H   new
ATOM      0  HD2 PRO A   9       6.272   2.989   2.062  1.00  0.00           H   new
ATOM      0  HD3 PRO A   9       7.311   1.883   1.185  1.00  0.00           H   new
ATOM    136  N   ARG A  10       1.909   2.022   0.383  1.00  0.00           N
ATOM    137  CA  ARG A  10       0.704   2.792   0.387  1.00  0.00           C
ATOM    138  C   ARG A  10      -0.352   2.048   1.133  1.00  0.00           C
ATOM    139  O   ARG A  10      -0.651   0.906   0.802  1.00  0.00           O
ATOM    140  CB  ARG A  10       0.237   3.076  -1.042  1.00  0.00           C
ATOM    141  CG  ARG A  10       1.001   4.181  -1.729  1.00  0.00           C
ATOM    142  CD  ARG A  10       0.654   5.519  -1.104  1.00  0.00           C
ATOM    143  NE  ARG A  10       1.401   6.619  -1.687  1.00  0.00           N
ATOM    144  CZ  ARG A  10       0.869   7.684  -2.286  1.00  0.00           C
ATOM    145  NH1 ARG A  10      -0.436   7.719  -2.563  1.00  0.00           N
ATOM    146  NH2 ARG A  10       1.653   8.694  -2.644  1.00  0.00           N
ATOM      0  H   ARG A  10       1.906   1.258  -0.293  1.00  0.00           H   new
ATOM      0  HA  ARG A  10       0.895   3.747   0.877  1.00  0.00           H   new
ATOM      0  HB2 ARG A  10       0.329   2.164  -1.631  1.00  0.00           H   new
ATOM      0  HB3 ARG A  10      -0.821   3.337  -1.022  1.00  0.00           H   new
ATOM      0  HG2 ARG A  10       2.073   3.999  -1.647  1.00  0.00           H   new
ATOM      0  HG3 ARG A  10       0.761   4.194  -2.792  1.00  0.00           H   new
ATOM      0  HD2 ARG A  10      -0.413   5.706  -1.224  1.00  0.00           H   new
ATOM      0  HD3 ARG A  10       0.852   5.478  -0.033  1.00  0.00           H   new
ATOM      0  HE  ARG A  10       2.419   6.573  -1.634  1.00  0.00           H   new
ATOM      0 HH11 ARG A  10      -1.031   6.928  -2.316  1.00  0.00           H   new
ATOM      0 HH12 ARG A  10      -0.838   8.536  -3.022  1.00  0.00           H   new
ATOM      0 HH21 ARG A  10       2.655   8.652  -2.460  1.00  0.00           H   new
ATOM      0 HH22 ARG A  10       1.253   9.512  -3.103  1.00  0.00           H   new
ATOM    160  N   CYS A  11      -0.877   2.655   2.154  1.00  0.00           N
ATOM    161  CA  CYS A  11      -1.933   2.060   2.906  1.00  0.00           C
ATOM    162  C   CYS A  11      -3.238   2.739   2.572  1.00  0.00           C
ATOM    163  O   CYS A  11      -3.372   3.962   2.669  1.00  0.00           O
ATOM    164  CB  CYS A  11      -1.644   2.084   4.408  1.00  0.00           C
ATOM    165  SG  CYS A  11      -0.166   1.118   4.897  1.00  0.00           S
ATOM      0  H   CYS A  11      -0.585   3.574   2.486  1.00  0.00           H   new
ATOM      0  HA  CYS A  11      -2.009   1.009   2.628  1.00  0.00           H   new
ATOM      0  HB2 CYS A  11      -1.511   3.118   4.726  1.00  0.00           H   new
ATOM      0  HB3 CYS A  11      -2.512   1.696   4.941  1.00  0.00           H   new
ATOM    170  N   PHE A  12      -4.154   1.960   2.111  1.00  0.00           N
ATOM    171  CA  PHE A  12      -5.459   2.407   1.731  1.00  0.00           C
ATOM    172  C   PHE A  12      -6.409   2.135   2.888  1.00  0.00           C
ATOM    173  O   PHE A  12      -6.182   1.182   3.650  1.00  0.00           O
ATOM    174  CB  PHE A  12      -5.915   1.641   0.479  1.00  0.00           C
ATOM    175  CG  PHE A  12      -4.997   1.785  -0.708  1.00  0.00           C
ATOM    176  CD1 PHE A  12      -3.908   0.940  -0.871  1.00  0.00           C
ATOM    177  CD2 PHE A  12      -5.225   2.755  -1.658  1.00  0.00           C
ATOM    178  CE1 PHE A  12      -3.071   1.068  -1.954  1.00  0.00           C
ATOM    179  CE2 PHE A  12      -4.389   2.886  -2.743  1.00  0.00           C
ATOM    180  CZ  PHE A  12      -3.311   2.042  -2.890  1.00  0.00           C
ATOM      0  H   PHE A  12      -4.015   0.958   1.982  1.00  0.00           H   new
ATOM      0  HA  PHE A  12      -5.449   3.473   1.503  1.00  0.00           H   new
ATOM      0  HB2 PHE A  12      -6.004   0.583   0.727  1.00  0.00           H   new
ATOM      0  HB3 PHE A  12      -6.909   1.988   0.198  1.00  0.00           H   new
ATOM      0  HD1 PHE A  12      -3.716   0.171  -0.137  1.00  0.00           H   new
ATOM      0  HD2 PHE A  12      -6.069   3.420  -1.550  1.00  0.00           H   new
ATOM      0  HE1 PHE A  12      -2.227   0.404  -2.068  1.00  0.00           H   new
ATOM      0  HE2 PHE A  12      -4.579   3.652  -3.480  1.00  0.00           H   new
ATOM      0  HZ  PHE A  12      -2.655   2.147  -3.741  1.00  0.00           H   new
ATOM    190  N   PRO A  13      -7.488   2.938   3.037  1.00  0.00           N
ATOM    191  CA  PRO A  13      -8.471   2.812   4.148  1.00  0.00           C
ATOM    192  C   PRO A  13      -9.238   1.464   4.201  1.00  0.00           C
ATOM    193  O   PRO A  13     -10.108   1.269   5.053  1.00  0.00           O
ATOM    194  CB  PRO A  13      -9.444   3.973   3.904  1.00  0.00           C
ATOM    195  CG  PRO A  13      -9.268   4.322   2.469  1.00  0.00           C
ATOM    196  CD  PRO A  13      -7.828   4.076   2.158  1.00  0.00           C
ATOM      0  HA  PRO A  13      -7.955   2.842   5.108  1.00  0.00           H   new
ATOM      0  HB2 PRO A  13     -10.472   3.679   4.116  1.00  0.00           H   new
ATOM      0  HB3 PRO A  13      -9.216   4.822   4.548  1.00  0.00           H   new
ATOM      0  HG2 PRO A  13      -9.913   3.712   1.837  1.00  0.00           H   new
ATOM      0  HG3 PRO A  13      -9.534   5.363   2.285  1.00  0.00           H   new
ATOM      0  HD2 PRO A  13      -7.678   3.832   1.106  1.00  0.00           H   new
ATOM      0  HD3 PRO A  13      -7.213   4.950   2.373  1.00  0.00           H   new
ATOM    204  N   ASP A  14      -8.934   0.556   3.296  1.00  0.00           N
ATOM    205  CA  ASP A  14      -9.530  -0.780   3.308  1.00  0.00           C
ATOM    206  C   ASP A  14      -8.577  -1.771   3.965  1.00  0.00           C
ATOM    207  O   ASP A  14      -8.814  -2.981   3.971  1.00  0.00           O
ATOM    208  CB  ASP A  14      -9.928  -1.251   1.891  1.00  0.00           C
ATOM    209  CG  ASP A  14      -8.781  -1.305   0.910  1.00  0.00           C
ATOM    210  OD1 ASP A  14      -8.442  -0.262   0.341  1.00  0.00           O
ATOM    211  OD2 ASP A  14      -8.228  -2.391   0.656  1.00  0.00           O
ATOM      0  H   ASP A  14      -8.274   0.713   2.535  1.00  0.00           H   new
ATOM      0  HA  ASP A  14     -10.448  -0.730   3.893  1.00  0.00           H   new
ATOM      0  HB2 ASP A  14     -10.377  -2.242   1.963  1.00  0.00           H   new
ATOM      0  HB3 ASP A  14     -10.694  -0.582   1.500  1.00  0.00           H   new