USER  MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=3
USER  MOD reduce.3.24.130724 removed 87 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   5 THR OG1 :   rot  160:sc=   -1.22
USER  MOD Single : A   9 THR OG1 :   rot  180:sc=  -0.288
USER  MOD Single : A  10 TYR OH  :   rot  180:sc=       0
USER  MOD -----------------------------------------------------------------
ATOM     11  N   CYS A   2       4.007   1.737  -0.953  1.00  0.00           N
ATOM     12  CA  CYS A   2       4.852   2.924  -1.004  1.00  0.00           C
ATOM     13  C   CYS A   2       5.979   2.745  -2.018  1.00  0.00           C
ATOM     14  O   CYS A   2       6.250   1.633  -2.471  1.00  0.00           O
ATOM     15  CB  CYS A   2       5.437   3.219   0.378  1.00  0.00           C
ATOM     16  SG  CYS A   2       4.185   3.531   1.664  1.00  0.00           S
ATOM      0  HA  CYS A   2       4.235   3.766  -1.317  1.00  0.00           H   new
ATOM      0  HB2 CYS A   2       6.057   2.377   0.686  1.00  0.00           H   new
ATOM      0  HB3 CYS A   2       6.092   4.087   0.306  1.00  0.00           H   new
ATOM     21  N   PHE A   3       6.631   3.849  -2.369  1.00  0.00           N
ATOM     22  CA  PHE A   3       7.728   3.815  -3.330  1.00  0.00           C
ATOM     23  C   PHE A   3       8.724   4.937  -3.056  1.00  0.00           C
ATOM     24  O   PHE A   3       8.338   6.079  -2.805  1.00  0.00           O
ATOM     25  CB  PHE A   3       7.188   3.933  -4.757  1.00  0.00           C
ATOM     26  CG  PHE A   3       5.725   4.268  -4.818  1.00  0.00           C
ATOM     27  CD1 PHE A   3       4.770   3.263  -4.812  1.00  0.00           C
ATOM     28  CD2 PHE A   3       5.304   5.586  -4.883  1.00  0.00           C
ATOM     29  CE1 PHE A   3       3.423   3.567  -4.868  1.00  0.00           C
ATOM     30  CE2 PHE A   3       3.958   5.896  -4.939  1.00  0.00           C
ATOM     31  CZ  PHE A   3       3.017   4.886  -4.933  1.00  0.00           C
ATOM      0  H   PHE A   3       6.419   4.777  -2.003  1.00  0.00           H   new
ATOM      0  HA  PHE A   3       8.244   2.861  -3.223  1.00  0.00           H   new
ATOM      0  HB2 PHE A   3       7.751   4.701  -5.288  1.00  0.00           H   new
ATOM      0  HB3 PHE A   3       7.360   2.993  -5.281  1.00  0.00           H   new
ATOM      0  HD1 PHE A   3       5.082   2.230  -4.763  1.00  0.00           H   new
ATOM      0  HD2 PHE A   3       6.036   6.380  -4.890  1.00  0.00           H   new
ATOM      0  HE1 PHE A   3       2.689   2.775  -4.861  1.00  0.00           H   new
ATOM      0  HE2 PHE A   3       3.643   6.928  -4.987  1.00  0.00           H   new
ATOM      0  HZ  PHE A   3       1.965   5.126  -4.979  1.00  0.00           H   new
ATOM     41  N   LEU A   4      10.009   4.604  -3.107  1.00  0.00           N
ATOM     42  CA  LEU A   4      11.064   5.583  -2.865  1.00  0.00           C
ATOM     43  C   LEU A   4      11.129   6.605  -3.995  1.00  0.00           C
ATOM     44  O   LEU A   4      11.471   6.271  -5.130  1.00  0.00           O
ATOM     45  CB  LEU A   4      12.415   4.881  -2.718  1.00  0.00           C
ATOM     46  CG  LEU A   4      13.649   5.731  -3.023  1.00  0.00           C
ATOM     47  CD1 LEU A   4      13.776   6.866  -2.019  1.00  0.00           C
ATOM     48  CD2 LEU A   4      14.904   4.869  -3.018  1.00  0.00           C
ATOM      0  H   LEU A   4      10.346   3.664  -3.314  1.00  0.00           H   new
ATOM      0  HA  LEU A   4      10.832   6.108  -1.938  1.00  0.00           H   new
ATOM      0  HB2 LEU A   4      12.499   4.508  -1.697  1.00  0.00           H   new
ATOM      0  HB3 LEU A   4      12.424   4.013  -3.377  1.00  0.00           H   new
ATOM      0  HG  LEU A   4      13.533   6.164  -4.017  1.00  0.00           H   new
ATOM      0 HD11 LEU A   4      14.660   7.460  -2.252  1.00  0.00           H   new
ATOM      0 HD12 LEU A   4      12.890   7.498  -2.071  1.00  0.00           H   new
ATOM      0 HD13 LEU A   4      13.870   6.454  -1.014  1.00  0.00           H   new
ATOM      0 HD21 LEU A   4      15.773   5.490  -3.237  1.00  0.00           H   new
ATOM      0 HD22 LEU A   4      15.025   4.408  -2.038  1.00  0.00           H   new
ATOM      0 HD23 LEU A   4      14.814   4.091  -3.776  1.00  0.00           H   new
ATOM     60  N   THR A   5      10.800   7.853  -3.677  1.00  0.00           N
ATOM     61  CA  THR A   5      10.821   8.925  -4.665  1.00  0.00           C
ATOM     62  C   THR A   5      12.067   9.790  -4.511  1.00  0.00           C
ATOM     63  O   THR A   5      12.731   9.758  -3.475  1.00  0.00           O
ATOM     64  CB  THR A   5       9.572   9.818  -4.553  1.00  0.00           C
ATOM     65  OG1 THR A   5       9.061   9.779  -3.216  1.00  0.00           O
ATOM     66  CG2 THR A   5       8.494   9.366  -5.527  1.00  0.00           C
ATOM      0  H   THR A   5      10.516   8.147  -2.742  1.00  0.00           H   new
ATOM      0  HA  THR A   5      10.831   8.450  -5.646  1.00  0.00           H   new
ATOM      0  HB  THR A   5       9.859  10.840  -4.802  1.00  0.00           H   new
ATOM      0  HG1 THR A   5       8.492  10.561  -3.060  1.00  0.00           H   new
ATOM      0 HG21 THR A   5       7.621  10.012  -5.429  1.00  0.00           H   new
ATOM      0 HG22 THR A   5       8.877   9.424  -6.546  1.00  0.00           H   new
ATOM      0 HG23 THR A   5       8.211   8.337  -5.304  1.00  0.00           H   new
ATOM     74  N   ARG A   6      12.377  10.563  -5.546  1.00  0.00           N
ATOM     75  CA  ARG A   6      13.544  11.437  -5.525  1.00  0.00           C
ATOM     76  C   ARG A   6      13.222  12.755  -4.827  1.00  0.00           C
ATOM     77  O   ARG A   6      14.058  13.658  -4.767  1.00  0.00           O
ATOM     78  CB  ARG A   6      14.031  11.708  -6.950  1.00  0.00           C
ATOM     79  CG  ARG A   6      13.720  10.583  -7.924  1.00  0.00           C
ATOM     80  CD  ARG A   6      14.212   9.242  -7.402  1.00  0.00           C
ATOM     81  NE  ARG A   6      13.116   8.298  -7.198  1.00  0.00           N
ATOM     82  CZ  ARG A   6      12.631   7.517  -8.157  1.00  0.00           C
ATOM     83  NH1 ARG A   6      13.143   7.567  -9.379  1.00  0.00           N
ATOM     84  NH2 ARG A   6      11.633   6.684  -7.894  1.00  0.00           N
ATOM      0  H   ARG A   6      11.836  10.602  -6.410  1.00  0.00           H   new
ATOM      0  HA  ARG A   6      14.334  10.934  -4.968  1.00  0.00           H   new
ATOM      0  HB2 ARG A   6      13.573  12.628  -7.313  1.00  0.00           H   new
ATOM      0  HB3 ARG A   6      15.108  11.874  -6.931  1.00  0.00           H   new
ATOM      0  HG2 ARG A   6      12.645  10.536  -8.095  1.00  0.00           H   new
ATOM      0  HG3 ARG A   6      14.187  10.794  -8.886  1.00  0.00           H   new
ATOM      0  HD2 ARG A   6      14.928   8.819  -8.107  1.00  0.00           H   new
ATOM      0  HD3 ARG A   6      14.741   9.392  -6.461  1.00  0.00           H   new
ATOM      0  HE  ARG A   6      12.700   8.235  -6.269  1.00  0.00           H   new
ATOM      0 HH11 ARG A   6      13.911   8.206  -9.584  1.00  0.00           H   new
ATOM      0 HH12 ARG A   6      12.769   6.966 -10.114  1.00  0.00           H   new
ATOM      0 HH21 ARG A   6      11.237   6.643  -6.955  1.00  0.00           H   new
ATOM      0 HH22 ARG A   6      11.261   6.085  -8.631  1.00  0.00           H   new
ATOM     98  N   LEU A   7      12.007  12.859  -4.300  1.00  0.00           N
ATOM     99  CA  LEU A   7      11.575  14.067  -3.606  1.00  0.00           C
ATOM    100  C   LEU A   7      11.994  14.032  -2.140  1.00  0.00           C
ATOM    101  O   LEU A   7      12.236  15.072  -1.528  1.00  0.00           O
ATOM    102  CB  LEU A   7      10.057  14.223  -3.710  1.00  0.00           C
ATOM    103  CG  LEU A   7       9.521  15.652  -3.622  1.00  0.00           C
ATOM    104  CD1 LEU A   7       8.280  15.811  -4.486  1.00  0.00           C
ATOM    105  CD2 LEU A   7       9.218  16.020  -2.176  1.00  0.00           C
ATOM      0  H   LEU A   7      11.304  12.121  -4.340  1.00  0.00           H   new
ATOM      0  HA  LEU A   7      12.056  14.922  -4.082  1.00  0.00           H   new
ATOM      0  HB2 LEU A   7       9.732  13.792  -4.657  1.00  0.00           H   new
ATOM      0  HB3 LEU A   7       9.596  13.634  -2.917  1.00  0.00           H   new
ATOM      0  HG  LEU A   7      10.288  16.331  -3.996  1.00  0.00           H   new
ATOM      0 HD11 LEU A   7       7.913  16.835  -4.411  1.00  0.00           H   new
ATOM      0 HD12 LEU A   7       8.529  15.590  -5.524  1.00  0.00           H   new
ATOM      0 HD13 LEU A   7       7.508  15.122  -4.144  1.00  0.00           H   new
ATOM      0 HD21 LEU A   7       8.837  17.040  -2.132  1.00  0.00           H   new
ATOM      0 HD22 LEU A   7       8.470  15.336  -1.776  1.00  0.00           H   new
ATOM      0 HD23 LEU A   7      10.130  15.947  -1.583  1.00  0.00           H   new
ATOM    117  N   GLY A   8      12.081  12.828  -1.582  1.00  0.00           N
ATOM    118  CA  GLY A   8      12.474  12.680  -0.193  1.00  0.00           C
ATOM    119  C   GLY A   8      12.663  11.230   0.205  1.00  0.00           C
ATOM    120  O   GLY A   8      13.782  10.793   0.477  1.00  0.00           O
ATOM      0  H   GLY A   8      11.886  11.952  -2.068  1.00  0.00           H   new
ATOM      0  HA2 GLY A   8      13.403  13.225  -0.021  1.00  0.00           H   new
ATOM      0  HA3 GLY A   8      11.716  13.133   0.446  1.00  0.00           H   new
ATOM    124  N   THR A   9      11.566  10.480   0.241  1.00  0.00           N
ATOM    125  CA  THR A   9      11.615   9.071   0.611  1.00  0.00           C
ATOM    126  C   THR A   9      10.340   8.348   0.193  1.00  0.00           C
ATOM    127  O   THR A   9       9.521   8.892  -0.547  1.00  0.00           O
ATOM    128  CB  THR A   9      11.818   8.896   2.128  1.00  0.00           C
ATOM    129  OG1 THR A   9      11.944  10.176   2.757  1.00  0.00           O
ATOM    130  CG2 THR A   9      13.056   8.060   2.416  1.00  0.00           C
ATOM      0  H   THR A   9      10.632  10.825   0.018  1.00  0.00           H   new
ATOM      0  HA  THR A   9      12.465   8.635   0.085  1.00  0.00           H   new
ATOM      0  HB  THR A   9      10.947   8.378   2.531  1.00  0.00           H   new
ATOM      0  HG1 THR A   9      12.071  10.056   3.721  1.00  0.00           H   new
ATOM      0 HG21 THR A   9      13.178   7.950   3.494  1.00  0.00           H   new
ATOM      0 HG22 THR A   9      12.944   7.076   1.961  1.00  0.00           H   new
ATOM      0 HG23 THR A   9      13.934   8.554   2.000  1.00  0.00           H   new
ATOM    138  N   TYR A  10      10.178   7.120   0.673  1.00  0.00           N
ATOM    139  CA  TYR A  10       9.002   6.321   0.347  1.00  0.00           C
ATOM    140  C   TYR A  10       7.727   7.144   0.495  1.00  0.00           C
ATOM    141  O   TYR A  10       7.461   7.714   1.554  1.00  0.00           O
ATOM    142  CB  TYR A  10       8.933   5.086   1.247  1.00  0.00           C
ATOM    143  CG  TYR A  10       9.390   3.815   0.567  1.00  0.00           C
ATOM    144  CD1 TYR A  10       8.721   2.615   0.774  1.00  0.00           C
ATOM    145  CD2 TYR A  10      10.492   3.814  -0.280  1.00  0.00           C
ATOM    146  CE1 TYR A  10       9.136   1.451   0.156  1.00  0.00           C
ATOM    147  CE2 TYR A  10      10.912   2.655  -0.903  1.00  0.00           C
ATOM    148  CZ  TYR A  10      10.231   1.476  -0.682  1.00  0.00           C
ATOM    149  OH  TYR A  10      10.648   0.320  -1.300  1.00  0.00           O
ATOM      0  H   TYR A  10      10.846   6.656   1.289  1.00  0.00           H   new
ATOM      0  HA  TYR A  10       9.088   6.001  -0.691  1.00  0.00           H   new
ATOM      0  HB2 TYR A  10       9.547   5.256   2.131  1.00  0.00           H   new
ATOM      0  HB3 TYR A  10       7.907   4.955   1.592  1.00  0.00           H   new
ATOM      0  HD1 TYR A  10       7.862   2.592   1.429  1.00  0.00           H   new
ATOM      0  HD2 TYR A  10      11.029   4.735  -0.454  1.00  0.00           H   new
ATOM      0  HE1 TYR A  10       8.606   0.526   0.328  1.00  0.00           H   new
ATOM      0  HE2 TYR A  10      11.769   2.672  -1.560  1.00  0.00           H   new
ATOM      0  HH  TYR A  10      11.432   0.511  -1.857  1.00  0.00           H   new
ATOM    159  N   VAL A  11       6.939   7.202  -0.574  1.00  0.00           N
ATOM    160  CA  VAL A  11       5.690   7.953  -0.565  1.00  0.00           C
ATOM    161  C   VAL A  11       4.550   7.132  -1.158  1.00  0.00           C
ATOM    162  O   VAL A  11       4.705   6.499  -2.203  1.00  0.00           O
ATOM    163  CB  VAL A  11       5.822   9.271  -1.351  1.00  0.00           C
ATOM    164  CG1 VAL A  11       6.313   9.003  -2.765  1.00  0.00           C
ATOM    165  CG2 VAL A  11       4.494  10.014  -1.371  1.00  0.00           C
ATOM      0  H   VAL A  11       7.144   6.737  -1.458  1.00  0.00           H   new
ATOM      0  HA  VAL A  11       5.465   8.181   0.477  1.00  0.00           H   new
ATOM      0  HB  VAL A  11       6.558   9.900  -0.850  1.00  0.00           H   new
ATOM      0 HG11 VAL A  11       6.400   9.946  -3.305  1.00  0.00           H   new
ATOM      0 HG12 VAL A  11       7.287   8.516  -2.726  1.00  0.00           H   new
ATOM      0 HG13 VAL A  11       5.604   8.354  -3.280  1.00  0.00           H   new
ATOM      0 HG21 VAL A  11       4.605  10.943  -1.930  1.00  0.00           H   new
ATOM      0 HG22 VAL A  11       3.736   9.392  -1.847  1.00  0.00           H   new
ATOM      0 HG23 VAL A  11       4.188  10.240  -0.350  1.00  0.00           H   new
ATOM    175  N   CYS A  12       3.405   7.147  -0.485  1.00  0.00           N
ATOM    176  CA  CYS A  12       2.238   6.404  -0.944  1.00  0.00           C
ATOM    177  C   CYS A  12       0.969   7.240  -0.799  1.00  0.00           C
ATOM    178  O   CYS A  12       0.997   8.461  -0.959  1.00  0.00           O
ATOM    179  CB  CYS A  12       2.095   5.100  -0.157  1.00  0.00           C
ATOM    180  SG  CYS A  12       3.056   5.056   1.390  1.00  0.00           S
ATOM      0  H   CYS A  12       3.260   7.666   0.381  1.00  0.00           H   new
ATOM      0  HA  CYS A  12       2.380   6.170  -1.999  1.00  0.00           H   new
ATOM      0  HB2 CYS A  12       1.042   4.943   0.077  1.00  0.00           H   new
ATOM      0  HB3 CYS A  12       2.408   4.270  -0.790  1.00  0.00           H   new