USER  MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1
USER  MOD reduce.3.24.130724 removed 61 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   3 HIS     :     no HD1:sc=       0  X(o=0,f=0)
USER  MOD Single : A   8 HIS     :     no HD1:sc=       0  X(o=0,f=-0.0096)
USER  MOD Single : A  10 MET CE  :methyl -120:sc= -0.0617   (180deg=-1.16)
USER  MOD -----------------------------------------------------------------
ATOM     24  N   HIS A   3      -3.043   2.501   1.188  1.00  0.00           N
ATOM     25  CA  HIS A   3      -1.745   3.161   1.111  1.00  0.00           C
ATOM     26  C   HIS A   3      -0.929   2.622  -0.060  1.00  0.00           C
ATOM     27  O   HIS A   3      -1.374   1.726  -0.778  1.00  0.00           O
ATOM     28  CB  HIS A   3      -0.973   2.969   2.416  1.00  0.00           C
ATOM     29  CG  HIS A   3      -1.260   4.021   3.443  1.00  0.00           C
ATOM     30  ND1 HIS A   3      -2.388   4.011   4.235  1.00  0.00           N
ATOM     31  CD2 HIS A   3      -0.557   5.119   3.806  1.00  0.00           C
ATOM     32  CE1 HIS A   3      -2.368   5.059   5.040  1.00  0.00           C
ATOM     33  NE2 HIS A   3      -1.266   5.747   4.799  1.00  0.00           N
ATOM      0  HA  HIS A   3      -1.916   4.226   0.952  1.00  0.00           H   new
ATOM      0  HB2 HIS A   3      -1.216   1.991   2.832  1.00  0.00           H   new
ATOM      0  HB3 HIS A   3       0.095   2.966   2.199  1.00  0.00           H   new
ATOM      0  HD2 HIS A   3       0.387   5.441   3.391  1.00  0.00           H   new
ATOM      0  HE1 HIS A   3      -3.123   5.310   5.770  1.00  0.00           H   new
ATOM      0  HE2 HIS A   3      -0.987   6.606   5.274  1.00  0.00           H   new
ATOM     41  N   TRP A   4       0.265   3.173  -0.247  1.00  0.00           N
ATOM     42  CA  TRP A   4       1.141   2.747  -1.333  1.00  0.00           C
ATOM     43  C   TRP A   4       1.804   1.414  -1.005  1.00  0.00           C
ATOM     44  O   TRP A   4       1.951   0.554  -1.872  1.00  0.00           O
ATOM     45  CB  TRP A   4       2.208   3.810  -1.600  1.00  0.00           C
ATOM     46  CG  TRP A   4       3.158   3.999  -0.456  1.00  0.00           C
ATOM     47  CD1 TRP A   4       2.982   4.811   0.627  1.00  0.00           C
ATOM     48  CD2 TRP A   4       4.431   3.367  -0.285  1.00  0.00           C
ATOM     49  NE1 TRP A   4       4.070   4.721   1.464  1.00  0.00           N
ATOM     50  CE2 TRP A   4       4.972   3.841   0.926  1.00  0.00           C
ATOM     51  CE3 TRP A   4       5.165   2.444  -1.035  1.00  0.00           C
ATOM     52  CZ2 TRP A   4       6.213   3.424   1.401  1.00  0.00           C
ATOM     53  CZ3 TRP A   4       6.396   2.032  -0.563  1.00  0.00           C
ATOM     54  CH2 TRP A   4       6.910   2.520   0.646  1.00  0.00           C
ATOM      0  H   TRP A   4       0.649   3.915   0.338  1.00  0.00           H   new
ATOM      0  HA  TRP A   4       0.534   2.619  -2.229  1.00  0.00           H   new
ATOM      0  HB2 TRP A   4       2.773   3.532  -2.490  1.00  0.00           H   new
ATOM      0  HB3 TRP A   4       1.718   4.759  -1.817  1.00  0.00           H   new
ATOM      0  HD1 TRP A   4       2.116   5.433   0.801  1.00  0.00           H   new
ATOM      0  HE1 TRP A   4       4.186   5.227   2.342  1.00  0.00           H   new
ATOM      0  HE3 TRP A   4       4.777   2.060  -1.967  1.00  0.00           H   new
ATOM      0  HZ2 TRP A   4       6.611   3.800   2.332  1.00  0.00           H   new
ATOM      0  HZ3 TRP A   4       6.973   1.321  -1.136  1.00  0.00           H   new
ATOM      0  HH2 TRP A   4       7.875   2.176   0.989  1.00  0.00           H   new
ATOM     65  N   ALA A   5       2.204   1.250   0.252  1.00  0.00           N
ATOM     66  CA  ALA A   5       2.850   0.020   0.695  1.00  0.00           C
ATOM     67  C   ALA A   5       1.890  -1.162   0.619  1.00  0.00           C
ATOM     68  O   ALA A   5       2.309  -2.320   0.657  1.00  0.00           O
ATOM     69  CB  ALA A   5       3.380   0.182   2.111  1.00  0.00           C
ATOM      0  H   ALA A   5       2.092   1.954   0.982  1.00  0.00           H   new
ATOM      0  HA  ALA A   5       3.687  -0.182   0.027  1.00  0.00           H   new
ATOM      0  HB1 ALA A   5       3.860  -0.744   2.428  1.00  0.00           H   new
ATOM      0  HB2 ALA A   5       4.106   0.994   2.137  1.00  0.00           H   new
ATOM      0  HB3 ALA A   5       2.554   0.412   2.784  1.00  0.00           H   new
ATOM     75  N   VAL A   6       0.599  -0.865   0.510  1.00  0.00           N
ATOM     76  CA  VAL A   6      -0.421  -1.902   0.429  1.00  0.00           C
ATOM     77  C   VAL A   6      -0.332  -2.659  -0.892  1.00  0.00           C
ATOM     78  O   VAL A   6      -0.755  -3.810  -0.990  1.00  0.00           O
ATOM     79  CB  VAL A   6      -1.837  -1.312   0.575  1.00  0.00           C
ATOM     80  CG1 VAL A   6      -2.856  -2.417   0.803  1.00  0.00           C
ATOM     81  CG2 VAL A   6      -1.877  -0.297   1.706  1.00  0.00           C
ATOM      0  H   VAL A   6       0.235   0.087   0.476  1.00  0.00           H   new
ATOM      0  HA  VAL A   6      -0.236  -2.591   1.253  1.00  0.00           H   new
ATOM      0  HB  VAL A   6      -2.095  -0.799  -0.352  1.00  0.00           H   new
ATOM      0 HG11 VAL A   6      -3.850  -1.980   0.904  1.00  0.00           H   new
ATOM      0 HG12 VAL A   6      -2.845  -3.103  -0.044  1.00  0.00           H   new
ATOM      0 HG13 VAL A   6      -2.605  -2.961   1.713  1.00  0.00           H   new
ATOM      0 HG21 VAL A   6      -2.885   0.109   1.795  1.00  0.00           H   new
ATOM      0 HG22 VAL A   6      -1.598  -0.783   2.641  1.00  0.00           H   new
ATOM      0 HG23 VAL A   6      -1.177   0.511   1.494  1.00  0.00           H   new
ATOM     91  N   GLY A   7       0.223  -2.003  -1.907  1.00  0.00           N
ATOM     92  CA  GLY A   7       0.360  -2.629  -3.208  1.00  0.00           C
ATOM     93  C   GLY A   7       1.626  -3.455  -3.326  1.00  0.00           C
ATOM     94  O   GLY A   7       1.580  -4.626  -3.702  1.00  0.00           O
ATOM      0  H   GLY A   7       0.580  -1.049  -1.851  1.00  0.00           H   new
ATOM      0  HA2 GLY A   7      -0.504  -3.267  -3.393  1.00  0.00           H   new
ATOM      0  HA3 GLY A   7       0.359  -1.859  -3.980  1.00  0.00           H   new
ATOM     98  N   HIS A   8       2.762  -2.841  -3.005  1.00  0.00           N
ATOM     99  CA  HIS A   8       4.047  -3.528  -3.077  1.00  0.00           C
ATOM    100  C   HIS A   8       4.137  -4.625  -2.022  1.00  0.00           C
ATOM    101  O   HIS A   8       4.362  -5.793  -2.343  1.00  0.00           O
ATOM    102  CB  HIS A   8       5.192  -2.530  -2.892  1.00  0.00           C
ATOM    103  CG  HIS A   8       5.695  -1.952  -4.179  1.00  0.00           C
ATOM    104  ND1 HIS A   8       7.033  -1.905  -4.510  1.00  0.00           N
ATOM    105  CD2 HIS A   8       5.031  -1.394  -5.219  1.00  0.00           C
ATOM    106  CE1 HIS A   8       7.170  -1.343  -5.698  1.00  0.00           C
ATOM    107  NE2 HIS A   8       5.971  -1.024  -6.149  1.00  0.00           N
ATOM      0  H   HIS A   8       2.818  -1.871  -2.693  1.00  0.00           H   new
ATOM      0  HA  HIS A   8       4.131  -3.989  -4.061  1.00  0.00           H   new
ATOM      0  HB2 HIS A   8       4.856  -1.719  -2.246  1.00  0.00           H   new
ATOM      0  HB3 HIS A   8       6.016  -3.026  -2.379  1.00  0.00           H   new
ATOM      0  HD2 HIS A   8       3.962  -1.264  -5.302  1.00  0.00           H   new
ATOM      0  HE1 HIS A   8       8.104  -1.173  -6.213  1.00  0.00           H   new
ATOM      0  HE2 HIS A   8       5.775  -0.575  -7.044  1.00  0.00           H   new
ATOM    115  N   LEU A   9       3.962  -4.243  -0.761  1.00  0.00           N
ATOM    116  CA  LEU A   9       4.025  -5.194   0.342  1.00  0.00           C
ATOM    117  C   LEU A   9       2.836  -6.150   0.306  1.00  0.00           C
ATOM    118  O   LEU A   9       2.996  -7.347   0.065  1.00  0.00           O
ATOM    119  CB  LEU A   9       4.055  -4.453   1.680  1.00  0.00           C
ATOM    120  CG  LEU A   9       4.954  -3.218   1.742  1.00  0.00           C
ATOM    121  CD1 LEU A   9       4.953  -2.626   3.142  1.00  0.00           C
ATOM    122  CD2 LEU A   9       6.371  -3.567   1.309  1.00  0.00           C
ATOM      0  H   LEU A   9       3.775  -3.281  -0.478  1.00  0.00           H   new
ATOM      0  HA  LEU A   9       4.940  -5.776   0.234  1.00  0.00           H   new
ATOM      0  HB2 LEU A   9       3.038  -4.150   1.928  1.00  0.00           H   new
ATOM      0  HB3 LEU A   9       4.377  -5.151   2.452  1.00  0.00           H   new
ATOM      0  HG  LEU A   9       4.559  -2.470   1.054  1.00  0.00           H   new
ATOM      0 HD11 LEU A   9       5.598  -1.748   3.166  1.00  0.00           H   new
ATOM      0 HD12 LEU A   9       3.938  -2.338   3.414  1.00  0.00           H   new
ATOM      0 HD13 LEU A   9       5.322  -3.367   3.851  1.00  0.00           H   new
ATOM      0 HD21 LEU A   9       6.997  -2.676   1.359  1.00  0.00           H   new
ATOM      0 HD22 LEU A   9       6.776  -4.332   1.971  1.00  0.00           H   new
ATOM      0 HD23 LEU A   9       6.357  -3.943   0.286  1.00  0.00           H   new
ATOM    134  N   MET A  10       1.644  -5.613   0.543  1.00  0.00           N
ATOM    135  CA  MET A  10       0.427  -6.418   0.533  1.00  0.00           C
ATOM    136  C   MET A  10      -0.063  -6.645  -0.893  1.00  0.00           C
ATOM    137  O   MET A  10       0.448  -5.981  -1.780  1.00  0.00           O
ATOM    138  CB  MET A  10      -0.666  -5.738   1.358  1.00  0.00           C
ATOM    139  CG  MET A  10      -0.563  -6.016   2.850  1.00  0.00           C
ATOM    140  SD  MET A  10       0.494  -4.832   3.705  1.00  0.00           S
ATOM    141  CE  MET A  10      -0.669  -3.508   4.022  1.00  0.00           C
ATOM      0  H   MET A  10       1.494  -4.624   0.744  1.00  0.00           H   new
ATOM      0  HA  MET A  10       0.658  -7.386   0.977  1.00  0.00           H   new
ATOM      0  HB2 MET A  10      -0.618  -4.662   1.193  1.00  0.00           H   new
ATOM      0  HB3 MET A  10      -1.640  -6.072   1.001  1.00  0.00           H   new
ATOM      0  HG2 MET A  10      -1.560  -5.991   3.290  1.00  0.00           H   new
ATOM      0  HG3 MET A  10      -0.172  -7.022   3.002  1.00  0.00           H   new
ATOM      0  HE1 MET A  10      -0.322  -2.595   3.538  1.00  0.00           H   new
ATOM      0  HE2 MET A  10      -1.647  -3.780   3.625  1.00  0.00           H   new
ATOM      0  HE3 MET A  10      -0.747  -3.341   5.096  1.00  0.00           H   new