USER  MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2
USER  MOD reduce.3.24.130724 removed 101 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  24 LYS NZ  :NH3+    180:sc=       0   (180deg=0)
USER  MOD Single : A  27 LYS NZ  :NH3+    180:sc=       0   (180deg=0)
USER  MOD Single : A  28 THR OG1 :   rot  180:sc=       0
USER  MOD Single : A  29 TYR OH  :   rot  180:sc=       0
USER  MOD Single : A  30 GLN     :      amide:sc=       0  K(o=0,f=-0.66)
USER  MOD -----------------------------------------------------------------
ATOM    303  N   LEU A  22       3.117   6.781   8.353  1.00  0.00           N
ATOM    304  CA  LEU A  22       4.024   6.351   9.403  1.00  0.00           C
ATOM    305  C   LEU A  22       4.741   5.074   8.959  1.00  0.00           C
ATOM    306  O   LEU A  22       5.970   5.016   8.960  1.00  0.00           O
ATOM    307  CB  LEU A  22       3.277   6.207  10.730  1.00  0.00           C
ATOM    308  CG  LEU A  22       3.969   5.361  11.801  1.00  0.00           C
ATOM    309  CD1 LEU A  22       3.463   3.918  11.772  1.00  0.00           C
ATOM    310  CD2 LEU A  22       5.491   5.438  11.661  1.00  0.00           C
ATOM      0  HA  LEU A  22       4.792   7.105   9.576  1.00  0.00           H   new
ATOM      0  HB2 LEU A  22       3.105   7.203  11.137  1.00  0.00           H   new
ATOM      0  HB3 LEU A  22       2.298   5.772  10.528  1.00  0.00           H   new
ATOM      0  HG  LEU A  22       3.714   5.771  12.778  1.00  0.00           H   new
ATOM      0 HD11 LEU A  22       3.971   3.339  12.543  1.00  0.00           H   new
ATOM      0 HD12 LEU A  22       2.389   3.905  11.957  1.00  0.00           H   new
ATOM      0 HD13 LEU A  22       3.668   3.480  10.795  1.00  0.00           H   new
ATOM      0 HD21 LEU A  22       5.959   4.828  12.434  1.00  0.00           H   new
ATOM      0 HD22 LEU A  22       5.785   5.068  10.679  1.00  0.00           H   new
ATOM      0 HD23 LEU A  22       5.815   6.473  11.770  1.00  0.00           H   new
ATOM    322  N   GLY A  23       3.943   4.082   8.591  1.00  0.00           N
ATOM    323  CA  GLY A  23       4.487   2.810   8.147  1.00  0.00           C
ATOM    324  C   GLY A  23       5.354   2.991   6.899  1.00  0.00           C
ATOM    325  O   GLY A  23       6.235   2.177   6.628  1.00  0.00           O
ATOM      0  H   GLY A  23       2.924   4.134   8.591  1.00  0.00           H   new
ATOM      0  HA2 GLY A  23       5.081   2.366   8.946  1.00  0.00           H   new
ATOM      0  HA3 GLY A  23       3.673   2.117   7.932  1.00  0.00           H   new
ATOM    329  N   LYS A  24       5.072   4.062   6.172  1.00  0.00           N
ATOM    330  CA  LYS A  24       5.815   4.359   4.959  1.00  0.00           C
ATOM    331  C   LYS A  24       7.198   4.898   5.332  1.00  0.00           C
ATOM    332  O   LYS A  24       8.102   4.927   4.498  1.00  0.00           O
ATOM    333  CB  LYS A  24       5.013   5.298   4.056  1.00  0.00           C
ATOM    334  CG  LYS A  24       3.975   4.522   3.241  1.00  0.00           C
ATOM    335  CD  LYS A  24       3.666   5.237   1.925  1.00  0.00           C
ATOM    336  CE  LYS A  24       2.216   5.724   1.893  1.00  0.00           C
ATOM    337  NZ  LYS A  24       1.393   4.845   1.031  1.00  0.00           N
ATOM      0  H   LYS A  24       4.340   4.735   6.399  1.00  0.00           H   new
ATOM      0  HA  LYS A  24       5.972   3.451   4.377  1.00  0.00           H   new
ATOM      0  HB2 LYS A  24       4.513   6.053   4.663  1.00  0.00           H   new
ATOM      0  HB3 LYS A  24       5.689   5.826   3.383  1.00  0.00           H   new
ATOM      0  HG2 LYS A  24       4.346   3.518   3.035  1.00  0.00           H   new
ATOM      0  HG3 LYS A  24       3.060   4.411   3.822  1.00  0.00           H   new
ATOM      0  HD2 LYS A  24       4.341   6.084   1.800  1.00  0.00           H   new
ATOM      0  HD3 LYS A  24       3.845   4.561   1.089  1.00  0.00           H   new
ATOM      0  HE2 LYS A  24       1.808   5.737   2.904  1.00  0.00           H   new
ATOM      0  HE3 LYS A  24       2.178   6.748   1.520  1.00  0.00           H   new
ATOM      0  HZ1 LYS A  24       0.412   5.189   1.020  1.00  0.00           H   new
ATOM      0  HZ2 LYS A  24       1.773   4.853   0.063  1.00  0.00           H   new
ATOM      0  HZ3 LYS A  24       1.415   3.874   1.403  1.00  0.00           H   new
ATOM    348  N   VAL A  25       7.319   5.310   6.585  1.00  0.00           N
ATOM    349  CA  VAL A  25       8.576   5.846   7.079  1.00  0.00           C
ATOM    350  C   VAL A  25       9.215   4.837   8.035  1.00  0.00           C
ATOM    351  O   VAL A  25      10.402   4.933   8.342  1.00  0.00           O
ATOM    352  CB  VAL A  25       8.345   7.215   7.721  1.00  0.00           C
ATOM    353  CG1 VAL A  25       9.658   7.807   8.236  1.00  0.00           C
ATOM    354  CG2 VAL A  25       7.659   8.171   6.742  1.00  0.00           C
ATOM      0  H   VAL A  25       6.567   5.284   7.273  1.00  0.00           H   new
ATOM      0  HA  VAL A  25       9.274   6.002   6.257  1.00  0.00           H   new
ATOM      0  HB  VAL A  25       7.682   7.077   8.575  1.00  0.00           H   new
ATOM      0 HG11 VAL A  25       9.466   8.780   8.688  1.00  0.00           H   new
ATOM      0 HG12 VAL A  25      10.090   7.140   8.982  1.00  0.00           H   new
ATOM      0 HG13 VAL A  25      10.355   7.923   7.406  1.00  0.00           H   new
ATOM      0 HG21 VAL A  25       7.506   9.137   7.223  1.00  0.00           H   new
ATOM      0 HG22 VAL A  25       8.286   8.300   5.860  1.00  0.00           H   new
ATOM      0 HG23 VAL A  25       6.695   7.758   6.445  1.00  0.00           H   new
ATOM    364  N   ALA A  26       8.398   3.893   8.480  1.00  0.00           N
ATOM    365  CA  ALA A  26       8.869   2.868   9.396  1.00  0.00           C
ATOM    366  C   ALA A  26       9.378   1.669   8.594  1.00  0.00           C
ATOM    367  O   ALA A  26      10.565   1.348   8.636  1.00  0.00           O
ATOM    368  CB  ALA A  26       7.743   2.488  10.360  1.00  0.00           C
ATOM      0  H   ALA A  26       7.414   3.817   8.223  1.00  0.00           H   new
ATOM      0  HA  ALA A  26       9.700   3.241   9.995  1.00  0.00           H   new
ATOM      0  HB1 ALA A  26       8.096   1.719  11.047  1.00  0.00           H   new
ATOM      0  HB2 ALA A  26       7.436   3.368  10.926  1.00  0.00           H   new
ATOM      0  HB3 ALA A  26       6.893   2.106   9.794  1.00  0.00           H   new
ATOM    374  N   LYS A  27       8.456   1.039   7.881  1.00  0.00           N
ATOM    375  CA  LYS A  27       8.796  -0.118   7.070  1.00  0.00           C
ATOM    376  C   LYS A  27      10.007   0.217   6.196  1.00  0.00           C
ATOM    377  O   LYS A  27      10.956  -0.562   6.119  1.00  0.00           O
ATOM    378  CB  LYS A  27       7.578  -0.594   6.277  1.00  0.00           C
ATOM    379  CG  LYS A  27       7.507   0.096   4.914  1.00  0.00           C
ATOM    380  CD  LYS A  27       6.281  -0.371   4.126  1.00  0.00           C
ATOM    381  CE  LYS A  27       5.778   0.730   3.191  1.00  0.00           C
ATOM    382  NZ  LYS A  27       4.690   0.220   2.327  1.00  0.00           N
ATOM      0  H   LYS A  27       7.473   1.308   7.848  1.00  0.00           H   new
ATOM      0  HA  LYS A  27       9.081  -0.958   7.704  1.00  0.00           H   new
ATOM      0  HB2 LYS A  27       7.629  -1.674   6.139  1.00  0.00           H   new
ATOM      0  HB3 LYS A  27       6.669  -0.387   6.841  1.00  0.00           H   new
ATOM      0  HG2 LYS A  27       7.466   1.177   5.051  1.00  0.00           H   new
ATOM      0  HG3 LYS A  27       8.412  -0.119   4.346  1.00  0.00           H   new
ATOM      0  HD2 LYS A  27       6.534  -1.258   3.546  1.00  0.00           H   new
ATOM      0  HD3 LYS A  27       5.488  -0.657   4.817  1.00  0.00           H   new
ATOM      0  HE2 LYS A  27       5.419   1.576   3.776  1.00  0.00           H   new
ATOM      0  HE3 LYS A  27       6.599   1.095   2.574  1.00  0.00           H   new
ATOM      0  HZ1 LYS A  27       4.360   0.980   1.699  1.00  0.00           H   new
ATOM      0  HZ2 LYS A  27       5.044  -0.573   1.755  1.00  0.00           H   new
ATOM      0  HZ3 LYS A  27       3.900  -0.106   2.920  1.00  0.00           H   new
ATOM    393  N   THR A  28       9.934   1.376   5.558  1.00  0.00           N
ATOM    394  CA  THR A  28      11.011   1.823   4.692  1.00  0.00           C
ATOM    395  C   THR A  28      12.367   1.581   5.360  1.00  0.00           C
ATOM    396  O   THR A  28      13.314   1.143   4.709  1.00  0.00           O
ATOM    397  CB  THR A  28      10.759   3.291   4.343  1.00  0.00           C
ATOM    398  OG1 THR A  28      11.634   3.542   3.247  1.00  0.00           O
ATOM    399  CG2 THR A  28      11.247   4.245   5.435  1.00  0.00           C
ATOM      0  H   THR A  28       9.145   2.019   5.624  1.00  0.00           H   new
ATOM      0  HA  THR A  28      11.035   1.253   3.763  1.00  0.00           H   new
ATOM      0  HB  THR A  28       9.693   3.446   4.175  1.00  0.00           H   new
ATOM      0  HG1 THR A  28      11.535   4.472   2.955  1.00  0.00           H   new
ATOM      0 HG21 THR A  28      11.044   5.274   5.137  1.00  0.00           H   new
ATOM      0 HG22 THR A  28      10.726   4.028   6.367  1.00  0.00           H   new
ATOM      0 HG23 THR A  28      12.319   4.114   5.580  1.00  0.00           H   new
ATOM    407  N   TYR A  29      12.416   1.878   6.650  1.00  0.00           N
ATOM    408  CA  TYR A  29      13.640   1.698   7.413  1.00  0.00           C
ATOM    409  C   TYR A  29      14.015   0.218   7.508  1.00  0.00           C
ATOM    410  O   TYR A  29      15.194  -0.130   7.489  1.00  0.00           O
ATOM    411  CB  TYR A  29      13.343   2.228   8.817  1.00  0.00           C
ATOM    412  CG  TYR A  29      14.586   2.398   9.694  1.00  0.00           C
ATOM    413  CD1 TYR A  29      15.618   3.212   9.276  1.00  0.00           C
ATOM    414  CD2 TYR A  29      14.674   1.736  10.902  1.00  0.00           C
ATOM    415  CE1 TYR A  29      16.788   3.372  10.101  1.00  0.00           C
ATOM    416  CE2 TYR A  29      15.843   1.896  11.727  1.00  0.00           C
ATOM    417  CZ  TYR A  29      16.842   2.706  11.286  1.00  0.00           C
ATOM    418  OH  TYR A  29      17.947   2.857  12.065  1.00  0.00           O
ATOM      0  H   TYR A  29      11.628   2.242   7.186  1.00  0.00           H   new
ATOM      0  HA  TYR A  29      14.470   2.220   6.936  1.00  0.00           H   new
ATOM      0  HB2 TYR A  29      12.837   3.190   8.732  1.00  0.00           H   new
ATOM      0  HB3 TYR A  29      12.652   1.547   9.313  1.00  0.00           H   new
ATOM      0  HD1 TYR A  29      15.549   3.729   8.330  1.00  0.00           H   new
ATOM      0  HD2 TYR A  29      13.866   1.098  11.228  1.00  0.00           H   new
ATOM      0  HE1 TYR A  29      17.604   4.006   9.786  1.00  0.00           H   new
ATOM      0  HE2 TYR A  29      15.925   1.384  12.675  1.00  0.00           H   new
ATOM      0  HH  TYR A  29      17.847   2.324  12.881  1.00  0.00           H   new
ATOM    428  N   GLN A  30      12.988  -0.614   7.608  1.00  0.00           N
ATOM    429  CA  GLN A  30      13.195  -2.049   7.706  1.00  0.00           C
ATOM    430  C   GLN A  30      12.999  -2.708   6.339  1.00  0.00           C
ATOM    431  O   GLN A  30      12.726  -3.905   6.256  1.00  0.00           O
ATOM    432  CB  GLN A  30      12.264  -2.667   8.751  1.00  0.00           C
ATOM    433  CG  GLN A  30      13.055  -3.486   9.774  1.00  0.00           C
ATOM    434  CD  GLN A  30      12.127  -4.390  10.588  1.00  0.00           C
ATOM    435  OE1 GLN A  30      10.914  -4.261  10.563  1.00  0.00           O
ATOM    436  NE2 GLN A  30      12.762  -5.309  11.308  1.00  0.00           N
ATOM      0  H   GLN A  30      12.011  -0.322   7.623  1.00  0.00           H   new
ATOM      0  HA  GLN A  30      14.220  -2.227   8.030  1.00  0.00           H   new
ATOM      0  HB2 GLN A  30      11.710  -1.879   9.261  1.00  0.00           H   new
ATOM      0  HB3 GLN A  30      11.530  -3.305   8.258  1.00  0.00           H   new
ATOM      0  HG2 GLN A  30      13.801  -4.093   9.261  1.00  0.00           H   new
ATOM      0  HG3 GLN A  30      13.594  -2.816  10.443  1.00  0.00           H   new
ATOM      0 HE21 GLN A  30      13.780  -5.362  11.283  1.00  0.00           H   new
ATOM      0 HE22 GLN A  30      12.231  -5.961  11.885  1.00  0.00           H   new
ATOM    445  N   PHE A  31      13.147  -1.898   5.300  1.00  0.00           N
ATOM    446  CA  PHE A  31      12.990  -2.388   3.941  1.00  0.00           C
ATOM    447  C   PHE A  31      14.287  -2.227   3.147  1.00  0.00           C
ATOM    448  O   PHE A  31      14.683  -3.127   2.408  1.00  0.00           O
ATOM    449  CB  PHE A  31      11.896  -1.543   3.285  1.00  0.00           C
ATOM    450  CG  PHE A  31      11.222  -2.218   2.089  1.00  0.00           C
ATOM    451  CD1 PHE A  31      11.948  -2.516   0.978  1.00  0.00           C
ATOM    452  CD2 PHE A  31       9.896  -2.519   2.136  1.00  0.00           C
ATOM    453  CE1 PHE A  31      11.322  -3.142  -0.132  1.00  0.00           C
ATOM    454  CE2 PHE A  31       9.271  -3.145   1.025  1.00  0.00           C
ATOM    455  CZ  PHE A  31       9.997  -3.443  -0.085  1.00  0.00           C
ATOM      0  H   PHE A  31      13.374  -0.906   5.372  1.00  0.00           H   new
ATOM      0  HA  PHE A  31      12.733  -3.447   3.955  1.00  0.00           H   new
ATOM      0  HB2 PHE A  31      11.137  -1.307   4.031  1.00  0.00           H   new
ATOM      0  HB3 PHE A  31      12.328  -0.597   2.959  1.00  0.00           H   new
ATOM      0  HD1 PHE A  31      13.000  -2.276   0.940  1.00  0.00           H   new
ATOM      0  HD2 PHE A  31       9.319  -2.282   3.018  1.00  0.00           H   new
ATOM      0  HE1 PHE A  31      11.899  -3.379  -1.014  1.00  0.00           H   new
ATOM      0  HE2 PHE A  31       8.219  -3.384   1.062  1.00  0.00           H   new
ATOM      0  HZ  PHE A  31       9.521  -3.919  -0.930  1.00  0.00           H   new
ATOM    465  N   LEU A  32      14.914  -1.073   3.327  1.00  0.00           N
ATOM    466  CA  LEU A  32      16.159  -0.783   2.636  1.00  0.00           C
ATOM    467  C   LEU A  32      17.261  -1.699   3.172  1.00  0.00           C
ATOM    468  O   LEU A  32      18.244  -1.963   2.482  1.00  0.00           O
ATOM    469  CB  LEU A  32      16.493   0.707   2.738  1.00  0.00           C
ATOM    470  CG  LEU A  32      16.122   1.562   1.525  1.00  0.00           C
ATOM    471  CD1 LEU A  32      16.295   3.051   1.831  1.00  0.00           C
ATOM    472  CD2 LEU A  32      16.916   1.135   0.289  1.00  0.00           C
ATOM      0  H   LEU A  32      14.583  -0.329   3.941  1.00  0.00           H   new
ATOM      0  HA  LEU A  32      16.061  -0.992   1.571  1.00  0.00           H   new
ATOM      0  HB2 LEU A  32      15.986   1.114   3.613  1.00  0.00           H   new
ATOM      0  HB3 LEU A  32      17.564   0.808   2.915  1.00  0.00           H   new
ATOM      0  HG  LEU A  32      15.068   1.399   1.302  1.00  0.00           H   new
ATOM      0 HD11 LEU A  32      16.025   3.637   0.952  1.00  0.00           H   new
ATOM      0 HD12 LEU A  32      15.650   3.328   2.665  1.00  0.00           H   new
ATOM      0 HD13 LEU A  32      17.334   3.250   2.094  1.00  0.00           H   new
ATOM      0 HD21 LEU A  32      16.633   1.759  -0.559  1.00  0.00           H   new
ATOM      0 HD22 LEU A  32      17.982   1.250   0.484  1.00  0.00           H   new
ATOM      0 HD23 LEU A  32      16.699   0.092   0.060  1.00  0.00           H   new
ATOM    484  N   PHE A  33      17.059  -2.158   4.399  1.00  0.00           N
ATOM    485  CA  PHE A  33      18.023  -3.039   5.036  1.00  0.00           C
ATOM    486  C   PHE A  33      17.650  -4.507   4.822  1.00  0.00           C
ATOM    487  O   PHE A  33      18.165  -5.389   5.507  1.00  0.00           O
ATOM    488  CB  PHE A  33      17.990  -2.730   6.534  1.00  0.00           C
ATOM    489  CG  PHE A  33      19.274  -2.090   7.066  1.00  0.00           C
ATOM    490  CD1 PHE A  33      19.429  -0.740   7.025  1.00  0.00           C
ATOM    491  CD2 PHE A  33      20.261  -2.872   7.580  1.00  0.00           C
ATOM    492  CE1 PHE A  33      20.621  -0.146   7.519  1.00  0.00           C
ATOM    493  CE2 PHE A  33      21.453  -2.279   8.074  1.00  0.00           C
ATOM    494  CZ  PHE A  33      21.607  -0.928   8.033  1.00  0.00           C
ATOM      0  H   PHE A  33      16.242  -1.936   4.968  1.00  0.00           H   new
ATOM      0  HA  PHE A  33      19.013  -2.878   4.609  1.00  0.00           H   new
ATOM      0  HB2 PHE A  33      17.152  -2.063   6.739  1.00  0.00           H   new
ATOM      0  HB3 PHE A  33      17.803  -3.654   7.081  1.00  0.00           H   new
ATOM      0  HD1 PHE A  33      18.645  -0.119   6.617  1.00  0.00           H   new
ATOM      0  HD2 PHE A  33      20.138  -3.944   7.612  1.00  0.00           H   new
ATOM      0  HE1 PHE A  33      20.744   0.926   7.486  1.00  0.00           H   new
ATOM      0  HE2 PHE A  33      22.237  -2.900   8.482  1.00  0.00           H   new
ATOM      0  HZ  PHE A  33      22.513  -0.476   8.409  1.00  0.00           H   new