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
USER  MOD Single : A  13 TYR OH  :   rot  180:sc=       0
USER  MOD -----------------------------------------------------------------
ATOM    103  N   VAL A   6      -2.251   0.854   1.575  1.00  0.00           N
ATOM    104  CA  VAL A   6      -3.134   2.014   1.594  1.00  0.00           C
ATOM    105  C   VAL A   6      -2.332   3.310   1.677  1.00  0.00           C
ATOM    106  O   VAL A   6      -1.354   3.400   2.421  1.00  0.00           O
ATOM    107  CB  VAL A   6      -4.122   1.949   2.777  1.00  0.00           C
ATOM    108  CG1 VAL A   6      -3.373   1.950   4.101  1.00  0.00           C
ATOM    109  CG2 VAL A   6      -5.112   3.104   2.714  1.00  0.00           C
ATOM      0  HA  VAL A   6      -3.700   2.001   0.662  1.00  0.00           H   new
ATOM      0  HB  VAL A   6      -4.683   1.017   2.705  1.00  0.00           H   new
ATOM      0 HG11 VAL A   6      -4.087   1.904   4.923  1.00  0.00           H   new
ATOM      0 HG12 VAL A   6      -2.712   1.085   4.146  1.00  0.00           H   new
ATOM      0 HG13 VAL A   6      -2.783   2.862   4.184  1.00  0.00           H   new
ATOM      0 HG21 VAL A   6      -5.800   3.040   3.557  1.00  0.00           H   new
ATOM      0 HG22 VAL A   6      -4.571   4.049   2.758  1.00  0.00           H   new
ATOM      0 HG23 VAL A   6      -5.674   3.051   1.782  1.00  0.00           H   new
ATOM    119  N   CYS A   7      -2.752   4.312   0.912  1.00  0.00           N
ATOM    120  CA  CYS A   7      -2.070   5.600   0.903  1.00  0.00           C
ATOM    121  C   CYS A   7      -2.658   6.535   1.955  1.00  0.00           C
ATOM    122  O   CYS A   7      -3.800   6.979   1.837  1.00  0.00           O
ATOM    123  CB  CYS A   7      -2.165   6.243  -0.483  1.00  0.00           C
ATOM    124  SG  CYS A   7      -0.723   7.264  -0.934  1.00  0.00           S
ATOM      0  H   CYS A   7      -3.560   4.257   0.292  1.00  0.00           H   new
ATOM      0  HA  CYS A   7      -1.021   5.429   1.143  1.00  0.00           H   new
ATOM      0  HB2 CYS A   7      -2.287   5.457  -1.228  1.00  0.00           H   new
ATOM      0  HB3 CYS A   7      -3.061   6.862  -0.523  1.00  0.00           H   new
ATOM    129  N   TYR A   8      -1.871   6.828   2.987  1.00  0.00           N
ATOM    130  CA  TYR A   8      -2.316   7.707   4.063  1.00  0.00           C
ATOM    131  C   TYR A   8      -1.925   9.155   3.789  1.00  0.00           C
ATOM    132  O   TYR A   8      -0.921   9.426   3.130  1.00  0.00           O
ATOM    133  CB  TYR A   8      -1.728   7.250   5.400  1.00  0.00           C
ATOM    134  CG  TYR A   8      -2.572   6.215   6.107  1.00  0.00           C
ATOM    135  CD1 TYR A   8      -3.948   6.371   6.216  1.00  0.00           C
ATOM    136  CD2 TYR A   8      -1.993   5.082   6.665  1.00  0.00           C
ATOM    137  CE1 TYR A   8      -4.723   5.427   6.862  1.00  0.00           C
ATOM    138  CE2 TYR A   8      -2.763   4.133   7.311  1.00  0.00           C
ATOM    139  CZ  TYR A   8      -4.126   4.310   7.407  1.00  0.00           C
ATOM    140  OH  TYR A   8      -4.896   3.367   8.049  1.00  0.00           O
ATOM      0  H   TYR A   8      -0.923   6.470   3.100  1.00  0.00           H   new
ATOM      0  HA  TYR A   8      -3.403   7.651   4.113  1.00  0.00           H   new
ATOM      0  HB2 TYR A   8      -0.732   6.840   5.229  1.00  0.00           H   new
ATOM      0  HB3 TYR A   8      -1.609   8.116   6.051  1.00  0.00           H   new
ATOM      0  HD1 TYR A   8      -4.419   7.244   5.789  1.00  0.00           H   new
ATOM      0  HD2 TYR A   8      -0.925   4.941   6.593  1.00  0.00           H   new
ATOM      0  HE1 TYR A   8      -5.792   5.563   6.940  1.00  0.00           H   new
ATOM      0  HE2 TYR A   8      -2.298   3.257   7.739  1.00  0.00           H   new
ATOM      0  HH  TYR A   8      -4.322   2.642   8.374  1.00  0.00           H   new
ATOM    150  N   ARG A   9      -2.729  10.083   4.302  1.00  0.00           N
ATOM    151  CA  ARG A   9      -2.485  11.513   4.119  1.00  0.00           C
ATOM    152  C   ARG A   9      -1.021  11.869   4.372  1.00  0.00           C
ATOM    153  O   ARG A   9      -0.471  12.761   3.726  1.00  0.00           O
ATOM    154  CB  ARG A   9      -3.385  12.326   5.051  1.00  0.00           C
ATOM    155  CG  ARG A   9      -3.450  11.778   6.466  1.00  0.00           C
ATOM    156  CD  ARG A   9      -3.516  12.895   7.494  1.00  0.00           C
ATOM    157  NE  ARG A   9      -2.192  13.423   7.816  1.00  0.00           N
ATOM    158  CZ  ARG A   9      -1.356  12.852   8.681  1.00  0.00           C
ATOM    159  NH1 ARG A   9      -1.699  11.735   9.310  1.00  0.00           N
ATOM    160  NH2 ARG A   9      -0.171  13.399   8.916  1.00  0.00           N
ATOM      0  H   ARG A   9      -3.561   9.869   4.852  1.00  0.00           H   new
ATOM      0  HA  ARG A   9      -2.719  11.759   3.083  1.00  0.00           H   new
ATOM      0  HB2 ARG A   9      -3.024  13.354   5.085  1.00  0.00           H   new
ATOM      0  HB3 ARG A   9      -4.392  12.355   4.635  1.00  0.00           H   new
ATOM      0  HG2 ARG A   9      -4.325  11.136   6.569  1.00  0.00           H   new
ATOM      0  HG3 ARG A   9      -2.575  11.157   6.657  1.00  0.00           H   new
ATOM      0  HD2 ARG A   9      -4.145  13.700   7.114  1.00  0.00           H   new
ATOM      0  HD3 ARG A   9      -3.989  12.523   8.403  1.00  0.00           H   new
ATOM      0  HE  ARG A   9      -1.891  14.279   7.351  1.00  0.00           H   new
ATOM      0 HH11 ARG A   9      -2.608  11.308   9.132  1.00  0.00           H   new
ATOM      0 HH12 ARG A   9      -1.053  11.303   9.971  1.00  0.00           H   new
ATOM      0 HH21 ARG A   9       0.099  14.256   8.434  1.00  0.00           H   new
ATOM      0 HH22 ARG A   9       0.470  12.962   9.578  1.00  0.00           H   new
ATOM    174  N   GLY A  10      -0.396  11.168   5.312  1.00  0.00           N
ATOM    175  CA  GLY A  10       0.994  11.431   5.626  1.00  0.00           C
ATOM    176  C   GLY A  10       1.937  10.840   4.598  1.00  0.00           C
ATOM    177  O   GLY A  10       2.833  11.523   4.101  1.00  0.00           O
ATOM      0  H   GLY A  10      -0.827  10.424   5.861  1.00  0.00           H   new
ATOM      0  HA2 GLY A  10       1.153  12.508   5.686  1.00  0.00           H   new
ATOM      0  HA3 GLY A  10       1.227  11.020   6.608  1.00  0.00           H   new
ATOM    181  N   ILE A  11       1.734   9.567   4.279  1.00  0.00           N
ATOM    182  CA  ILE A  11       2.571   8.876   3.305  1.00  0.00           C
ATOM    183  C   ILE A  11       1.781   7.765   2.618  1.00  0.00           C
ATOM    184  O   ILE A  11       0.640   7.488   2.985  1.00  0.00           O
ATOM    185  CB  ILE A  11       3.853   8.293   3.963  1.00  0.00           C
ATOM    186  CG1 ILE A  11       3.730   6.776   4.172  1.00  0.00           C
ATOM    187  CG2 ILE A  11       4.135   8.990   5.289  1.00  0.00           C
ATOM    188  CD1 ILE A  11       4.758   6.198   5.122  1.00  0.00           C
ATOM      0  H   ILE A  11       0.995   8.991   4.682  1.00  0.00           H   new
ATOM      0  HA  ILE A  11       2.881   9.608   2.559  1.00  0.00           H   new
ATOM      0  HB  ILE A  11       4.689   8.473   3.287  1.00  0.00           H   new
ATOM      0 HG12 ILE A  11       2.733   6.552   4.552  1.00  0.00           H   new
ATOM      0 HG13 ILE A  11       3.823   6.278   3.207  1.00  0.00           H   new
ATOM      0 HG21 ILE A  11       5.036   8.570   5.736  1.00  0.00           H   new
ATOM      0 HG22 ILE A  11       4.279  10.056   5.116  1.00  0.00           H   new
ATOM      0 HG23 ILE A  11       3.292   8.843   5.964  1.00  0.00           H   new
ATOM      0 HD11 ILE A  11       4.603   5.123   5.215  1.00  0.00           H   new
ATOM      0 HD12 ILE A  11       5.759   6.388   4.735  1.00  0.00           H   new
ATOM      0 HD13 ILE A  11       4.653   6.666   6.101  1.00  0.00           H   new
ATOM    200  N   CYS A  12       2.393   7.127   1.627  1.00  0.00           N
ATOM    201  CA  CYS A  12       1.735   6.044   0.907  1.00  0.00           C
ATOM    202  C   CYS A  12       2.138   4.690   1.480  1.00  0.00           C
ATOM    203  O   CYS A  12       3.080   4.056   1.002  1.00  0.00           O
ATOM    204  CB  CYS A  12       2.066   6.111  -0.584  1.00  0.00           C
ATOM    205  SG  CYS A  12       0.615   5.925  -1.672  1.00  0.00           S
ATOM      0  H   CYS A  12       3.337   7.339   1.306  1.00  0.00           H   new
ATOM      0  HA  CYS A  12       0.658   6.161   1.029  1.00  0.00           H   new
ATOM      0  HB2 CYS A  12       2.547   7.066  -0.797  1.00  0.00           H   new
ATOM      0  HB3 CYS A  12       2.788   5.330  -0.821  1.00  0.00           H   new
ATOM    210  N   TYR A  13       1.420   4.255   2.510  1.00  0.00           N
ATOM    211  CA  TYR A  13       1.696   2.978   3.156  1.00  0.00           C
ATOM    212  C   TYR A  13       1.370   1.814   2.223  1.00  0.00           C
ATOM    213  O   TYR A  13       0.203   1.510   1.985  1.00  0.00           O
ATOM    214  CB  TYR A  13       0.886   2.853   4.447  1.00  0.00           C
ATOM    215  CG  TYR A  13       1.624   3.345   5.671  1.00  0.00           C
ATOM    216  CD1 TYR A  13       1.795   4.702   5.903  1.00  0.00           C
ATOM    217  CD2 TYR A  13       2.156   2.450   6.588  1.00  0.00           C
ATOM    218  CE1 TYR A  13       2.476   5.155   7.016  1.00  0.00           C
ATOM    219  CE2 TYR A  13       2.839   2.894   7.704  1.00  0.00           C
ATOM    220  CZ  TYR A  13       2.995   4.248   7.914  1.00  0.00           C
ATOM    221  OH  TYR A  13       3.673   4.695   9.024  1.00  0.00           O
ATOM      0  H   TYR A  13       0.640   4.771   2.916  1.00  0.00           H   new
ATOM      0  HA  TYR A  13       2.759   2.941   3.395  1.00  0.00           H   new
ATOM      0  HB2 TYR A  13      -0.041   3.416   4.341  1.00  0.00           H   new
ATOM      0  HB3 TYR A  13       0.610   1.809   4.594  1.00  0.00           H   new
ATOM      0  HD1 TYR A  13       1.389   5.416   5.202  1.00  0.00           H   new
ATOM      0  HD2 TYR A  13       2.034   1.389   6.427  1.00  0.00           H   new
ATOM      0  HE1 TYR A  13       2.601   6.215   7.182  1.00  0.00           H   new
ATOM      0  HE2 TYR A  13       3.248   2.185   8.408  1.00  0.00           H   new
ATOM      0  HH  TYR A  13       3.973   3.928   9.555  1.00  0.00           H   new