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=  -0.273
USER  MOD Single : A  10 TYR OH  :   rot  180:sc=       0
USER  MOD -----------------------------------------------------------------
ATOM     11  N   CYS A   2       4.039   1.730  -0.849  1.00  0.00           N
ATOM     12  CA  CYS A   2       4.880   2.918  -0.916  1.00  0.00           C
ATOM     13  C   CYS A   2       6.000   2.735  -1.935  1.00  0.00           C
ATOM     14  O   CYS A   2       6.272   1.620  -2.381  1.00  0.00           O
ATOM     15  CB  CYS A   2       5.473   3.227   0.460  1.00  0.00           C
ATOM     16  SG  CYS A   2       4.229   3.547   1.752  1.00  0.00           S
ATOM      0  HA  CYS A   2       4.258   3.755  -1.233  1.00  0.00           H   new
ATOM      0  HB2 CYS A   2       6.097   2.389   0.771  1.00  0.00           H   new
ATOM      0  HB3 CYS A   2       6.125   4.096   0.376  1.00  0.00           H   new
ATOM     21  N   PHE A   3       6.647   3.837  -2.300  1.00  0.00           N
ATOM     22  CA  PHE A   3       7.737   3.799  -3.268  1.00  0.00           C
ATOM     23  C   PHE A   3       8.732   4.927  -3.010  1.00  0.00           C
ATOM     24  O   PHE A   3       8.343   6.070  -2.766  1.00  0.00           O
ATOM     25  CB  PHE A   3       7.188   3.904  -4.692  1.00  0.00           C
ATOM     26  CG  PHE A   3       5.723   4.233  -4.747  1.00  0.00           C
ATOM     27  CD1 PHE A   3       4.772   3.226  -4.726  1.00  0.00           C
ATOM     28  CD2 PHE A   3       5.298   5.550  -4.819  1.00  0.00           C
ATOM     29  CE1 PHE A   3       3.424   3.526  -4.776  1.00  0.00           C
ATOM     30  CE2 PHE A   3       3.952   5.856  -4.869  1.00  0.00           C
ATOM     31  CZ  PHE A   3       3.013   4.843  -4.848  1.00  0.00           C
ATOM      0  H   PHE A   3       6.435   4.768  -1.940  1.00  0.00           H   new
ATOM      0  HA  PHE A   3       8.256   2.847  -3.156  1.00  0.00           H   new
ATOM      0  HB2 PHE A   3       7.745   4.670  -5.232  1.00  0.00           H   new
ATOM      0  HB3 PHE A   3       7.360   2.960  -5.210  1.00  0.00           H   new
ATOM      0  HD1 PHE A   3       5.088   2.195  -4.670  1.00  0.00           H   new
ATOM      0  HD2 PHE A   3       6.027   6.346  -4.836  1.00  0.00           H   new
ATOM      0  HE1 PHE A   3       2.692   2.732  -4.759  1.00  0.00           H   new
ATOM      0  HE2 PHE A   3       3.634   6.887  -4.924  1.00  0.00           H   new
ATOM      0  HZ  PHE A   3       1.960   5.080  -4.888  1.00  0.00           H   new
ATOM     41  N   LEU A   4      10.018   4.598  -3.067  1.00  0.00           N
ATOM     42  CA  LEU A   4      11.071   5.582  -2.839  1.00  0.00           C
ATOM     43  C   LEU A   4      11.124   6.595  -3.978  1.00  0.00           C
ATOM     44  O   LEU A   4      11.457   6.254  -5.114  1.00  0.00           O
ATOM     45  CB  LEU A   4      12.425   4.886  -2.698  1.00  0.00           C
ATOM     46  CG  LEU A   4      13.654   5.737  -3.018  1.00  0.00           C
ATOM     47  CD1 LEU A   4      13.785   6.881  -2.025  1.00  0.00           C
ATOM     48  CD2 LEU A   4      14.912   4.880  -3.017  1.00  0.00           C
ATOM      0  H   LEU A   4      10.357   3.657  -3.269  1.00  0.00           H   new
ATOM      0  HA  LEU A   4      10.844   6.113  -1.914  1.00  0.00           H   new
ATOM      0  HB2 LEU A   4      12.518   4.520  -1.676  1.00  0.00           H   new
ATOM      0  HB3 LEU A   4      12.432   4.013  -3.351  1.00  0.00           H   new
ATOM      0  HG  LEU A   4      13.529   6.161  -4.014  1.00  0.00           H   new
ATOM      0 HD11 LEU A   4      14.665   7.476  -2.269  1.00  0.00           H   new
ATOM      0 HD12 LEU A   4      12.897   7.510  -2.076  1.00  0.00           H   new
ATOM      0 HD13 LEU A   4      13.887   6.478  -1.017  1.00  0.00           H   new
ATOM      0 HD21 LEU A   4      15.777   5.503  -3.247  1.00  0.00           H   new
ATOM      0 HD22 LEU A   4      15.042   4.426  -2.035  1.00  0.00           H   new
ATOM      0 HD23 LEU A   4      14.819   4.096  -3.769  1.00  0.00           H   new
ATOM     60  N   THR A   5      10.795   7.845  -3.667  1.00  0.00           N
ATOM     61  CA  THR A   5      10.806   8.909  -4.663  1.00  0.00           C
ATOM     62  C   THR A   5      12.049   9.780  -4.524  1.00  0.00           C
ATOM     63  O   THR A   5      12.721   9.758  -3.493  1.00  0.00           O
ATOM     64  CB  THR A   5       9.554   9.799  -4.548  1.00  0.00           C
ATOM     65  OG1 THR A   5       9.054   9.770  -3.207  1.00  0.00           O
ATOM     66  CG2 THR A   5       8.470   9.336  -5.510  1.00  0.00           C
ATOM      0  H   THR A   5      10.517   8.145  -2.733  1.00  0.00           H   new
ATOM      0  HA  THR A   5      10.812   8.427  -5.640  1.00  0.00           H   new
ATOM      0  HB  THR A   5       9.836  10.819  -4.808  1.00  0.00           H   new
ATOM      0  HG1 THR A   5       8.483  10.552  -3.054  1.00  0.00           H   new
ATOM      0 HG21 THR A   5       7.596   9.980  -5.410  1.00  0.00           H   new
ATOM      0 HG22 THR A   5       8.844   9.388  -6.532  1.00  0.00           H   new
ATOM      0 HG23 THR A   5       8.192   8.308  -5.277  1.00  0.00           H   new
ATOM     74  N   ARG A   6      12.349  10.546  -5.568  1.00  0.00           N
ATOM     75  CA  ARG A   6      13.513  11.424  -5.562  1.00  0.00           C
ATOM     76  C   ARG A   6      13.192  12.746  -4.870  1.00  0.00           C
ATOM     77  O   ARG A   6      14.025  13.653  -4.823  1.00  0.00           O
ATOM     78  CB  ARG A   6      13.988  11.687  -6.992  1.00  0.00           C
ATOM     79  CG  ARG A   6      13.674  10.554  -7.955  1.00  0.00           C
ATOM     80  CD  ARG A   6      14.175   9.218  -7.428  1.00  0.00           C
ATOM     81  NE  ARG A   6      13.084   8.272  -7.209  1.00  0.00           N
ATOM     82  CZ  ARG A   6      12.596   7.482  -8.158  1.00  0.00           C
ATOM     83  NH1 ARG A   6      13.099   7.523  -9.384  1.00  0.00           N
ATOM     84  NH2 ARG A   6      11.602   6.647  -7.881  1.00  0.00           N
ATOM      0  H   ARG A   6      11.802  10.576  -6.429  1.00  0.00           H   new
ATOM      0  HA  ARG A   6      14.309  10.927  -5.008  1.00  0.00           H   new
ATOM      0  HB2 ARG A   6      13.524  12.603  -7.358  1.00  0.00           H   new
ATOM      0  HB3 ARG A   6      15.065  11.857  -6.983  1.00  0.00           H   new
ATOM      0  HG2 ARG A   6      12.597  10.501  -8.118  1.00  0.00           H   new
ATOM      0  HG3 ARG A   6      14.133  10.760  -8.922  1.00  0.00           H   new
ATOM      0  HD2 ARG A   6      14.887   8.793  -8.136  1.00  0.00           H   new
ATOM      0  HD3 ARG A   6      14.711   9.376  -6.492  1.00  0.00           H   new
ATOM      0  HE  ARG A   6      12.675   8.215  -6.276  1.00  0.00           H   new
ATOM      0 HH11 ARG A   6      13.863   8.163  -9.601  1.00  0.00           H   new
ATOM      0 HH12 ARG A   6      12.722   6.915 -10.111  1.00  0.00           H   new
ATOM      0 HH21 ARG A   6      11.213   6.612  -6.939  1.00  0.00           H   new
ATOM      0 HH22 ARG A   6      11.227   6.040  -8.610  1.00  0.00           H   new
ATOM     98  N   LEU A   7      11.981  12.850  -4.336  1.00  0.00           N
ATOM     99  CA  LEU A   7      11.549  14.061  -3.647  1.00  0.00           C
ATOM    100  C   LEU A   7      11.980  14.039  -2.184  1.00  0.00           C
ATOM    101  O   LEU A   7      12.219  15.084  -1.580  1.00  0.00           O
ATOM    102  CB  LEU A   7      10.030  14.211  -3.740  1.00  0.00           C
ATOM    103  CG  LEU A   7       9.415  13.967  -5.119  1.00  0.00           C
ATOM    104  CD1 LEU A   7       7.900  14.077  -5.054  1.00  0.00           C
ATOM    105  CD2 LEU A   7       9.980  14.947  -6.136  1.00  0.00           C
ATOM      0  H   LEU A   7      11.280  12.110  -4.367  1.00  0.00           H   new
ATOM      0  HA  LEU A   7      12.023  14.914  -4.134  1.00  0.00           H   new
ATOM      0  HB2 LEU A   7       9.573  13.519  -3.033  1.00  0.00           H   new
ATOM      0  HB3 LEU A   7       9.764  15.218  -3.419  1.00  0.00           H   new
ATOM      0  HG  LEU A   7       9.672  12.957  -5.437  1.00  0.00           H   new
ATOM      0 HD11 LEU A   7       7.480  13.901  -6.044  1.00  0.00           H   new
ATOM      0 HD12 LEU A   7       7.511  13.335  -4.357  1.00  0.00           H   new
ATOM      0 HD13 LEU A   7       7.622  15.075  -4.714  1.00  0.00           H   new
ATOM      0 HD21 LEU A   7       9.531  14.759  -7.111  1.00  0.00           H   new
ATOM      0 HD22 LEU A   7       9.754  15.966  -5.823  1.00  0.00           H   new
ATOM      0 HD23 LEU A   7      11.060  14.819  -6.203  1.00  0.00           H   new
ATOM    117  N   GLY A   8      12.081  12.839  -1.620  1.00  0.00           N
ATOM    118  CA  GLY A   8      12.485  12.702  -0.233  1.00  0.00           C
ATOM    119  C   GLY A   8      12.680  11.255   0.174  1.00  0.00           C
ATOM    120  O   GLY A   8      13.802  10.822   0.441  1.00  0.00           O
ATOM      0  H   GLY A   8      11.890  11.959  -2.099  1.00  0.00           H   new
ATOM      0  HA2 GLY A   8      13.414  13.250  -0.073  1.00  0.00           H   new
ATOM      0  HA3 GLY A   8      11.731  13.158   0.409  1.00  0.00           H   new
ATOM    124  N   THR A   9      11.585  10.503   0.224  1.00  0.00           N
ATOM    125  CA  THR A   9      11.640   9.097   0.605  1.00  0.00           C
ATOM    126  C   THR A   9      10.364   8.368   0.201  1.00  0.00           C
ATOM    127  O   THR A   9       9.538   8.904  -0.539  1.00  0.00           O
ATOM    128  CB  THR A   9      11.853   8.934   2.122  1.00  0.00           C
ATOM    129  OG1 THR A   9      11.980  10.219   2.740  1.00  0.00           O
ATOM    130  CG2 THR A   9      13.094   8.102   2.407  1.00  0.00           C
ATOM      0  H   THR A   9      10.649  10.844   0.005  1.00  0.00           H   new
ATOM      0  HA  THR A   9      12.488   8.659   0.078  1.00  0.00           H   new
ATOM      0  HB  THR A   9      10.987   8.418   2.535  1.00  0.00           H   new
ATOM      0  HG1 THR A   9      12.114  10.106   3.704  1.00  0.00           H   new
ATOM      0 HG21 THR A   9      13.224   8.000   3.484  1.00  0.00           H   new
ATOM      0 HG22 THR A   9      12.980   7.114   1.960  1.00  0.00           H   new
ATOM      0 HG23 THR A   9      13.968   8.594   1.981  1.00  0.00           H   new
ATOM    138  N   TYR A  10      10.207   7.143   0.691  1.00  0.00           N
ATOM    139  CA  TYR A  10       9.031   6.340   0.379  1.00  0.00           C
ATOM    140  C   TYR A  10       7.755   7.161   0.529  1.00  0.00           C
ATOM    141  O   TYR A  10       7.497   7.743   1.583  1.00  0.00           O
ATOM    142  CB  TYR A  10       8.971   5.112   1.289  1.00  0.00           C
ATOM    143  CG  TYR A  10       9.428   3.837   0.617  1.00  0.00           C
ATOM    144  CD1 TYR A  10       8.763   2.636   0.836  1.00  0.00           C
ATOM    145  CD2 TYR A  10      10.524   3.832  -0.237  1.00  0.00           C
ATOM    146  CE1 TYR A  10       9.178   1.468   0.225  1.00  0.00           C
ATOM    147  CE2 TYR A  10      10.944   2.670  -0.854  1.00  0.00           C
ATOM    148  CZ  TYR A  10      10.268   1.491  -0.619  1.00  0.00           C
ATOM    149  OH  TYR A  10      10.684   0.330  -1.231  1.00  0.00           O
ATOM      0  H   TYR A  10      10.880   6.685   1.306  1.00  0.00           H   new
ATOM      0  HA  TYR A  10       9.110   6.013  -0.658  1.00  0.00           H   new
ATOM      0  HB2 TYR A  10       9.590   5.291   2.168  1.00  0.00           H   new
ATOM      0  HB3 TYR A  10       7.948   4.981   1.641  1.00  0.00           H   new
ATOM      0  HD1 TYR A  10       7.907   2.615   1.495  1.00  0.00           H   new
ATOM      0  HD2 TYR A  10      11.057   4.753  -0.422  1.00  0.00           H   new
ATOM      0  HE1 TYR A  10       8.652   0.543   0.408  1.00  0.00           H   new
ATOM      0  HE2 TYR A  10      11.797   2.684  -1.517  1.00  0.00           H   new
ATOM      0  HH  TYR A  10      11.464   0.518  -1.794  1.00  0.00           H   new
ATOM    159  N   VAL A  11       6.957   7.203  -0.534  1.00  0.00           N
ATOM    160  CA  VAL A  11       5.706   7.951  -0.522  1.00  0.00           C
ATOM    161  C   VAL A  11       4.565   7.122  -1.102  1.00  0.00           C
ATOM    162  O   VAL A  11       4.715   6.481  -2.142  1.00  0.00           O
ATOM    163  CB  VAL A  11       5.829   9.263  -1.318  1.00  0.00           C
ATOM    164  CG1 VAL A  11       6.312   8.986  -2.734  1.00  0.00           C
ATOM    165  CG2 VAL A  11       4.499  10.002  -1.336  1.00  0.00           C
ATOM      0  H   VAL A  11       7.155   6.727  -1.414  1.00  0.00           H   new
ATOM      0  HA  VAL A  11       5.488   8.186   0.520  1.00  0.00           H   new
ATOM      0  HB  VAL A  11       6.566   9.898  -0.826  1.00  0.00           H   new
ATOM      0 HG11 VAL A  11       6.393   9.925  -3.281  1.00  0.00           H   new
ATOM      0 HG12 VAL A  11       7.288   8.502  -2.697  1.00  0.00           H   new
ATOM      0 HG13 VAL A  11       5.602   8.332  -3.239  1.00  0.00           H   new
ATOM      0 HG21 VAL A  11       4.604  10.927  -1.903  1.00  0.00           H   new
ATOM      0 HG22 VAL A  11       3.740   9.374  -1.803  1.00  0.00           H   new
ATOM      0 HG23 VAL A  11       4.198  10.235  -0.315  1.00  0.00           H   new
ATOM    175  N   CYS A  12       3.423   7.140  -0.422  1.00  0.00           N
ATOM    176  CA  CYS A  12       2.255   6.391  -0.868  1.00  0.00           C
ATOM    177  C   CYS A  12       0.985   7.225  -0.721  1.00  0.00           C
ATOM    178  O   CYS A  12      -0.105   6.782  -1.083  1.00  0.00           O
ATOM    179  CB  CYS A  12       2.120   5.093  -0.070  1.00  0.00           C
ATOM    180  SG  CYS A  12       3.090   5.064   1.472  1.00  0.00           S
ATOM      0  H   CYS A  12       3.282   7.666   0.441  1.00  0.00           H   new
ATOM      0  HA  CYS A  12       2.391   6.149  -1.922  1.00  0.00           H   new
ATOM      0  HB2 CYS A  12       1.069   4.935   0.172  1.00  0.00           H   new
ATOM      0  HB3 CYS A  12       2.431   4.259  -0.698  1.00  0.00           H   new