USER  MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=2
USER  MOD reduce.3.24.130724 removed 62 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 Single : A   8 TYR OH  :   rot  180:sc=  -0.119
USER  MOD Single : A  13 TYR OH  :   rot  180:sc=       0
USER  MOD -----------------------------------------------------------------
ATOM    103  N   VAL A   6      -2.068   1.187   1.428  1.00  0.00           N
ATOM    104  CA  VAL A   6      -1.833   1.987   0.221  1.00  0.00           C
ATOM    105  C   VAL A   6      -1.162   3.324   0.553  1.00  0.00           C
ATOM    106  O   VAL A   6       0.063   3.435   0.513  1.00  0.00           O
ATOM    107  CB  VAL A   6      -3.139   2.202  -0.601  1.00  0.00           C
ATOM    108  CG1 VAL A   6      -4.368   2.290   0.296  1.00  0.00           C
ATOM    109  CG2 VAL A   6      -3.039   3.427  -1.504  1.00  0.00           C
ATOM      0  HA  VAL A   6      -1.147   1.417  -0.406  1.00  0.00           H   new
ATOM      0  HB  VAL A   6      -3.257   1.325  -1.237  1.00  0.00           H   new
ATOM      0 HG11 VAL A   6      -5.256   2.440  -0.318  1.00  0.00           H   new
ATOM      0 HG12 VAL A   6      -4.471   1.365   0.864  1.00  0.00           H   new
ATOM      0 HG13 VAL A   6      -4.257   3.128   0.984  1.00  0.00           H   new
ATOM      0 HG21 VAL A   6      -3.968   3.545  -2.062  1.00  0.00           H   new
ATOM      0 HG22 VAL A   6      -2.866   4.315  -0.895  1.00  0.00           H   new
ATOM      0 HG23 VAL A   6      -2.211   3.298  -2.201  1.00  0.00           H   new
ATOM    119  N   CYS A   7      -1.959   4.325   0.881  1.00  0.00           N
ATOM    120  CA  CYS A   7      -1.434   5.641   1.223  1.00  0.00           C
ATOM    121  C   CYS A   7      -2.535   6.546   1.764  1.00  0.00           C
ATOM    122  O   CYS A   7      -3.484   6.879   1.055  1.00  0.00           O
ATOM    123  CB  CYS A   7      -0.775   6.296   0.006  1.00  0.00           C
ATOM    124  SG  CYS A   7      -0.026   7.918   0.363  1.00  0.00           S
ATOM      0  H   CYS A   7      -2.976   4.254   0.919  1.00  0.00           H   new
ATOM      0  HA  CYS A   7      -0.682   5.504   2.001  1.00  0.00           H   new
ATOM      0  HB2 CYS A   7      -0.006   5.628  -0.383  1.00  0.00           H   new
ATOM      0  HB3 CYS A   7      -1.521   6.415  -0.780  1.00  0.00           H   new
ATOM    129  N   TYR A   8      -2.399   6.943   3.026  1.00  0.00           N
ATOM    130  CA  TYR A   8      -3.379   7.811   3.665  1.00  0.00           C
ATOM    131  C   TYR A   8      -2.691   8.896   4.487  1.00  0.00           C
ATOM    132  O   TYR A   8      -1.548   8.733   4.921  1.00  0.00           O
ATOM    133  CB  TYR A   8      -4.310   6.993   4.560  1.00  0.00           C
ATOM    134  CG  TYR A   8      -4.995   5.853   3.840  1.00  0.00           C
ATOM    135  CD1 TYR A   8      -5.582   6.044   2.596  1.00  0.00           C
ATOM    136  CD2 TYR A   8      -5.054   4.584   4.404  1.00  0.00           C
ATOM    137  CE1 TYR A   8      -6.209   5.005   1.935  1.00  0.00           C
ATOM    138  CE2 TYR A   8      -5.679   3.540   3.749  1.00  0.00           C
ATOM    139  CZ  TYR A   8      -6.254   3.757   2.515  1.00  0.00           C
ATOM    140  OH  TYR A   8      -6.878   2.720   1.860  1.00  0.00           O
ATOM      0  H   TYR A   8      -1.618   6.676   3.626  1.00  0.00           H   new
ATOM      0  HA  TYR A   8      -3.967   8.290   2.882  1.00  0.00           H   new
ATOM      0  HB2 TYR A   8      -3.737   6.592   5.396  1.00  0.00           H   new
ATOM      0  HB3 TYR A   8      -5.068   7.653   4.981  1.00  0.00           H   new
ATOM      0  HD1 TYR A   8      -5.548   7.021   2.137  1.00  0.00           H   new
ATOM      0  HD2 TYR A   8      -4.604   4.411   5.370  1.00  0.00           H   new
ATOM      0  HE1 TYR A   8      -6.661   5.171   0.968  1.00  0.00           H   new
ATOM      0  HE2 TYR A   8      -5.717   2.560   4.201  1.00  0.00           H   new
ATOM      0  HH  TYR A   8      -6.820   1.907   2.404  1.00  0.00           H   new
ATOM    150  N   ARG A   9      -3.397  10.006   4.698  1.00  0.00           N
ATOM    151  CA  ARG A   9      -2.865  11.127   5.467  1.00  0.00           C
ATOM    152  C   ARG A   9      -1.689  11.779   4.747  1.00  0.00           C
ATOM    153  O   ARG A   9      -1.762  12.938   4.339  1.00  0.00           O
ATOM    154  CB  ARG A   9      -2.433  10.658   6.860  1.00  0.00           C
ATOM    155  CG  ARG A   9      -3.211  11.315   7.991  1.00  0.00           C
ATOM    156  CD  ARG A   9      -4.428  10.492   8.380  1.00  0.00           C
ATOM    157  NE  ARG A   9      -4.067   9.317   9.169  1.00  0.00           N
ATOM    158  CZ  ARG A   9      -4.953   8.531   9.778  1.00  0.00           C
ATOM    159  NH1 ARG A   9      -6.252   8.792   9.692  1.00  0.00           N
ATOM    160  NH2 ARG A   9      -4.537   7.483  10.475  1.00  0.00           N
ATOM      0  H   ARG A   9      -4.343  10.152   4.345  1.00  0.00           H   new
ATOM      0  HA  ARG A   9      -3.656  11.870   5.570  1.00  0.00           H   new
ATOM      0  HB2 ARG A   9      -2.556   9.577   6.925  1.00  0.00           H   new
ATOM      0  HB3 ARG A   9      -1.371  10.866   6.991  1.00  0.00           H   new
ATOM      0  HG2 ARG A   9      -2.561  11.438   8.858  1.00  0.00           H   new
ATOM      0  HG3 ARG A   9      -3.527  12.312   7.685  1.00  0.00           H   new
ATOM      0  HD2 ARG A   9      -5.118  11.113   8.951  1.00  0.00           H   new
ATOM      0  HD3 ARG A   9      -4.954  10.176   7.479  1.00  0.00           H   new
ATOM      0  HE  ARG A   9      -3.078   9.085   9.259  1.00  0.00           H   new
ATOM      0 HH11 ARG A   9      -6.576   9.598   9.157  1.00  0.00           H   new
ATOM      0 HH12 ARG A   9      -6.926   8.186  10.161  1.00  0.00           H   new
ATOM      0 HH21 ARG A   9      -3.540   7.280  10.544  1.00  0.00           H   new
ATOM      0 HH22 ARG A   9      -5.214   6.880  10.942  1.00  0.00           H   new
ATOM    174  N   GLY A  10      -0.607  11.026   4.596  1.00  0.00           N
ATOM    175  CA  GLY A  10       0.572  11.545   3.927  1.00  0.00           C
ATOM    176  C   GLY A  10       1.562  10.461   3.532  1.00  0.00           C
ATOM    177  O   GLY A  10       2.319  10.626   2.577  1.00  0.00           O
ATOM      0  H   GLY A  10      -0.524  10.064   4.925  1.00  0.00           H   new
ATOM      0  HA2 GLY A  10       0.265  12.090   3.035  1.00  0.00           H   new
ATOM      0  HA3 GLY A  10       1.069  12.260   4.583  1.00  0.00           H   new
ATOM    181  N   ILE A  11       1.564   9.350   4.269  1.00  0.00           N
ATOM    182  CA  ILE A  11       2.473   8.249   3.984  1.00  0.00           C
ATOM    183  C   ILE A  11       1.844   7.253   3.011  1.00  0.00           C
ATOM    184  O   ILE A  11       0.637   7.012   3.051  1.00  0.00           O
ATOM    185  CB  ILE A  11       2.897   7.527   5.293  1.00  0.00           C
ATOM    186  CG1 ILE A  11       4.422   7.511   5.425  1.00  0.00           C
ATOM    187  CG2 ILE A  11       2.342   6.108   5.359  1.00  0.00           C
ATOM    188  CD1 ILE A  11       5.134   7.046   4.174  1.00  0.00           C
ATOM      0  H   ILE A  11       0.946   9.193   5.065  1.00  0.00           H   new
ATOM      0  HA  ILE A  11       3.363   8.669   3.516  1.00  0.00           H   new
ATOM      0  HB  ILE A  11       2.476   8.085   6.129  1.00  0.00           H   new
ATOM      0 HG12 ILE A  11       4.767   8.514   5.678  1.00  0.00           H   new
ATOM      0 HG13 ILE A  11       4.700   6.860   6.254  1.00  0.00           H   new
ATOM      0 HG21 ILE A  11       2.660   5.636   6.289  1.00  0.00           H   new
ATOM      0 HG22 ILE A  11       1.253   6.141   5.323  1.00  0.00           H   new
ATOM      0 HG23 ILE A  11       2.716   5.531   4.513  1.00  0.00           H   new
ATOM      0 HD11 ILE A  11       6.211   7.061   4.342  1.00  0.00           H   new
ATOM      0 HD12 ILE A  11       4.818   6.031   3.932  1.00  0.00           H   new
ATOM      0 HD13 ILE A  11       4.887   7.711   3.346  1.00  0.00           H   new
ATOM    200  N   CYS A  12       2.667   6.675   2.141  1.00  0.00           N
ATOM    201  CA  CYS A  12       2.186   5.704   1.164  1.00  0.00           C
ATOM    202  C   CYS A  12       2.869   4.354   1.351  1.00  0.00           C
ATOM    203  O   CYS A  12       4.020   4.169   0.957  1.00  0.00           O
ATOM    204  CB  CYS A  12       2.422   6.208  -0.262  1.00  0.00           C
ATOM    205  SG  CYS A  12       1.763   7.874  -0.598  1.00  0.00           S
ATOM      0  H   CYS A  12       3.669   6.862   2.093  1.00  0.00           H   new
ATOM      0  HA  CYS A  12       1.115   5.579   1.324  1.00  0.00           H   new
ATOM      0  HB2 CYS A  12       3.494   6.209  -0.460  1.00  0.00           H   new
ATOM      0  HB3 CYS A  12       1.969   5.505  -0.961  1.00  0.00           H   new
ATOM    210  N   TYR A  13       2.148   3.414   1.949  1.00  0.00           N
ATOM    211  CA  TYR A  13       2.677   2.077   2.183  1.00  0.00           C
ATOM    212  C   TYR A  13       1.617   1.019   1.887  1.00  0.00           C
ATOM    213  O   TYR A  13       0.431   1.331   1.769  1.00  0.00           O
ATOM    214  CB  TYR A  13       3.163   1.943   3.627  1.00  0.00           C
ATOM    215  CG  TYR A  13       4.634   2.240   3.797  1.00  0.00           C
ATOM    216  CD1 TYR A  13       5.586   1.239   3.650  1.00  0.00           C
ATOM    217  CD2 TYR A  13       5.072   3.521   4.103  1.00  0.00           C
ATOM    218  CE1 TYR A  13       6.933   1.506   3.805  1.00  0.00           C
ATOM    219  CE2 TYR A  13       6.416   3.798   4.257  1.00  0.00           C
ATOM    220  CZ  TYR A  13       7.342   2.788   4.108  1.00  0.00           C
ATOM    221  OH  TYR A  13       8.681   3.059   4.263  1.00  0.00           O
ATOM      0  H   TYR A  13       1.194   3.554   2.281  1.00  0.00           H   new
ATOM      0  HA  TYR A  13       3.521   1.921   1.511  1.00  0.00           H   new
ATOM      0  HB2 TYR A  13       2.588   2.619   4.260  1.00  0.00           H   new
ATOM      0  HB3 TYR A  13       2.962   0.931   3.977  1.00  0.00           H   new
ATOM      0  HD1 TYR A  13       5.268   0.235   3.411  1.00  0.00           H   new
ATOM      0  HD2 TYR A  13       4.349   4.315   4.223  1.00  0.00           H   new
ATOM      0  HE1 TYR A  13       7.661   0.716   3.690  1.00  0.00           H   new
ATOM      0  HE2 TYR A  13       6.740   4.801   4.493  1.00  0.00           H   new
ATOM      0  HH  TYR A  13       8.800   4.009   4.473  1.00  0.00           H   new