USER  MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2
USER  MOD reduce.3.24.130724 removed 118 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  19 THR OG1 :   rot  180:sc=       0
USER  MOD Single : A  21 THR OG1 :   rot   78:sc=   0.333
USER  MOD Single : A  22 LYS NZ  :NH3+    180:sc=       0   (180deg=0)
USER  MOD -----------------------------------------------------------------
ATOM    226  N   LEU A  16       6.986  -0.605  -7.760  1.00  0.00           N
ATOM    227  CA  LEU A  16       5.847   0.332  -8.007  1.00  0.00           C
ATOM    228  C   LEU A  16       4.820  -0.325  -8.939  1.00  0.00           C
ATOM    229  O   LEU A  16       3.631  -0.173  -8.738  1.00  0.00           O
ATOM    230  CB  LEU A  16       6.463   1.577  -8.656  1.00  0.00           C
ATOM    231  CG  LEU A  16       5.525   2.775  -8.469  1.00  0.00           C
ATOM    232  CD1 LEU A  16       5.691   3.351  -7.059  1.00  0.00           C
ATOM    233  CD2 LEU A  16       5.865   3.856  -9.498  1.00  0.00           C
ATOM      0  HA  LEU A  16       5.322   0.590  -7.087  1.00  0.00           H   new
ATOM      0  HB2 LEU A  16       7.434   1.790  -8.208  1.00  0.00           H   new
ATOM      0  HB3 LEU A  16       6.634   1.399  -9.718  1.00  0.00           H   new
ATOM      0  HG  LEU A  16       4.495   2.446  -8.607  1.00  0.00           H   new
ATOM      0 HD11 LEU A  16       5.022   4.202  -6.932  1.00  0.00           H   new
ATOM      0 HD12 LEU A  16       5.448   2.585  -6.322  1.00  0.00           H   new
ATOM      0 HD13 LEU A  16       6.722   3.676  -6.918  1.00  0.00           H   new
ATOM      0 HD21 LEU A  16       5.198   4.708  -9.365  1.00  0.00           H   new
ATOM      0 HD22 LEU A  16       6.897   4.178  -9.360  1.00  0.00           H   new
ATOM      0 HD23 LEU A  16       5.742   3.453 -10.503  1.00  0.00           H   new
ATOM    245  N   ILE A  17       5.273  -1.046  -9.946  1.00  0.00           N
ATOM    246  CA  ILE A  17       4.334  -1.726 -10.905  1.00  0.00           C
ATOM    247  C   ILE A  17       3.338  -2.616 -10.140  1.00  0.00           C
ATOM    248  O   ILE A  17       2.161  -2.638 -10.456  1.00  0.00           O
ATOM    249  CB  ILE A  17       5.221  -2.563 -11.848  1.00  0.00           C
ATOM    250  CG1 ILE A  17       6.100  -1.637 -12.711  1.00  0.00           C
ATOM    251  CG2 ILE A  17       4.356  -3.438 -12.763  1.00  0.00           C
ATOM    252  CD1 ILE A  17       5.242  -0.791 -13.662  1.00  0.00           C
ATOM      0  H   ILE A  17       6.263  -1.193 -10.145  1.00  0.00           H   new
ATOM      0  HA  ILE A  17       3.740  -1.006 -11.467  1.00  0.00           H   new
ATOM      0  HB  ILE A  17       5.858  -3.204 -11.238  1.00  0.00           H   new
ATOM      0 HG12 ILE A  17       6.687  -0.983 -12.066  1.00  0.00           H   new
ATOM      0 HG13 ILE A  17       6.807  -2.234 -13.287  1.00  0.00           H   new
ATOM      0 HG21 ILE A  17       4.999  -4.022 -13.422  1.00  0.00           H   new
ATOM      0 HG22 ILE A  17       3.751  -4.111 -12.156  1.00  0.00           H   new
ATOM      0 HG23 ILE A  17       3.703  -2.803 -13.362  1.00  0.00           H   new
ATOM      0 HD11 ILE A  17       5.888  -0.147 -14.259  1.00  0.00           H   new
ATOM      0 HD12 ILE A  17       4.675  -1.448 -14.322  1.00  0.00           H   new
ATOM      0 HD13 ILE A  17       4.553  -0.177 -13.082  1.00  0.00           H   new
ATOM    264  N   PHE A  18       3.799  -3.335  -9.139  1.00  0.00           N
ATOM    265  CA  PHE A  18       2.878  -4.214  -8.346  1.00  0.00           C
ATOM    266  C   PHE A  18       1.825  -3.360  -7.619  1.00  0.00           C
ATOM    267  O   PHE A  18       0.672  -3.745  -7.530  1.00  0.00           O
ATOM    268  CB  PHE A  18       3.768  -4.957  -7.342  1.00  0.00           C
ATOM    269  CG  PHE A  18       3.032  -6.169  -6.818  1.00  0.00           C
ATOM    270  CD1 PHE A  18       3.070  -7.375  -7.529  1.00  0.00           C
ATOM    271  CD2 PHE A  18       2.310  -6.088  -5.620  1.00  0.00           C
ATOM    272  CE1 PHE A  18       2.389  -8.498  -7.044  1.00  0.00           C
ATOM    273  CE2 PHE A  18       1.627  -7.211  -5.136  1.00  0.00           C
ATOM    274  CZ  PHE A  18       1.667  -8.416  -5.848  1.00  0.00           C
ATOM      0  H   PHE A  18       4.774  -3.350  -8.838  1.00  0.00           H   new
ATOM      0  HA  PHE A  18       2.335  -4.913  -8.983  1.00  0.00           H   new
ATOM      0  HB2 PHE A  18       4.699  -5.262  -7.821  1.00  0.00           H   new
ATOM      0  HB3 PHE A  18       4.035  -4.296  -6.518  1.00  0.00           H   new
ATOM      0  HD1 PHE A  18       3.626  -7.439  -8.453  1.00  0.00           H   new
ATOM      0  HD2 PHE A  18       2.280  -5.159  -5.070  1.00  0.00           H   new
ATOM      0  HE1 PHE A  18       2.421  -9.428  -7.593  1.00  0.00           H   new
ATOM      0  HE2 PHE A  18       1.069  -7.147  -4.213  1.00  0.00           H   new
ATOM      0  HZ  PHE A  18       1.141  -9.282  -5.474  1.00  0.00           H   new
ATOM    284  N   THR A  19       2.213  -2.210  -7.108  1.00  0.00           N
ATOM    285  CA  THR A  19       1.241  -1.320  -6.392  1.00  0.00           C
ATOM    286  C   THR A  19       0.181  -0.811  -7.378  1.00  0.00           C
ATOM    287  O   THR A  19      -0.985  -0.722  -7.040  1.00  0.00           O
ATOM    288  CB  THR A  19       2.063  -0.150  -5.831  1.00  0.00           C
ATOM    289  OG1 THR A  19       3.138  -0.659  -5.056  1.00  0.00           O
ATOM    290  CG2 THR A  19       1.180   0.735  -4.948  1.00  0.00           C
ATOM      0  H   THR A  19       3.166  -1.850  -7.158  1.00  0.00           H   new
ATOM      0  HA  THR A  19       0.720  -1.849  -5.594  1.00  0.00           H   new
ATOM      0  HB  THR A  19       2.451   0.443  -6.659  1.00  0.00           H   new
ATOM      0  HG1 THR A  19       3.665   0.086  -4.698  1.00  0.00           H   new
ATOM      0 HG21 THR A  19       1.771   1.562  -4.555  1.00  0.00           H   new
ATOM      0 HG22 THR A  19       0.353   1.129  -5.539  1.00  0.00           H   new
ATOM      0 HG23 THR A  19       0.786   0.145  -4.121  1.00  0.00           H   new
ATOM    298  N   ILE A  20       0.580  -0.487  -8.590  1.00  0.00           N
ATOM    299  CA  ILE A  20      -0.398   0.009  -9.610  1.00  0.00           C
ATOM    300  C   ILE A  20      -1.362  -1.127  -9.983  1.00  0.00           C
ATOM    301  O   ILE A  20      -2.550  -0.906 -10.067  1.00  0.00           O
ATOM    302  CB  ILE A  20       0.438   0.463 -10.819  1.00  0.00           C
ATOM    303  CG1 ILE A  20       1.251   1.710 -10.441  1.00  0.00           C
ATOM    304  CG2 ILE A  20      -0.481   0.804 -11.998  1.00  0.00           C
ATOM    305  CD1 ILE A  20       2.644   1.628 -11.067  1.00  0.00           C
ATOM      0  H   ILE A  20       1.545  -0.546  -8.915  1.00  0.00           H   new
ATOM      0  HA  ILE A  20      -1.004   0.836  -9.240  1.00  0.00           H   new
ATOM      0  HB  ILE A  20       1.109  -0.346 -11.107  1.00  0.00           H   new
ATOM      0 HG12 ILE A  20       0.739   2.608 -10.787  1.00  0.00           H   new
ATOM      0 HG13 ILE A  20       1.333   1.787  -9.357  1.00  0.00           H   new
ATOM      0 HG21 ILE A  20       0.121   1.124 -12.848  1.00  0.00           H   new
ATOM      0 HG22 ILE A  20      -1.060  -0.077 -12.275  1.00  0.00           H   new
ATOM      0 HG23 ILE A  20      -1.159   1.608 -11.710  1.00  0.00           H   new
ATOM      0 HD11 ILE A  20       3.217   2.515 -10.796  1.00  0.00           H   new
ATOM      0 HD12 ILE A  20       3.156   0.739 -10.700  1.00  0.00           H   new
ATOM      0 HD13 ILE A  20       2.553   1.572 -12.152  1.00  0.00           H   new
ATOM    317  N   THR A  21      -0.862  -2.329 -10.193  1.00  0.00           N
ATOM    318  CA  THR A  21      -1.753  -3.488 -10.551  1.00  0.00           C
ATOM    319  C   THR A  21      -2.800  -3.707  -9.441  1.00  0.00           C
ATOM    320  O   THR A  21      -3.959  -3.959  -9.722  1.00  0.00           O
ATOM    321  CB  THR A  21      -0.824  -4.709 -10.684  1.00  0.00           C
ATOM    322  OG1 THR A  21       0.103  -4.492 -11.741  1.00  0.00           O
ATOM    323  CG2 THR A  21      -1.634  -5.973 -10.994  1.00  0.00           C
ATOM      0  H   THR A  21       0.130  -2.557 -10.131  1.00  0.00           H   new
ATOM      0  HA  THR A  21      -2.301  -3.313 -11.477  1.00  0.00           H   new
ATOM      0  HB  THR A  21      -0.296  -4.842  -9.740  1.00  0.00           H   new
ATOM      0  HG1 THR A  21       0.818  -3.898 -11.432  1.00  0.00           H   new
ATOM      0 HG21 THR A  21      -0.959  -6.824 -11.084  1.00  0.00           H   new
ATOM      0 HG22 THR A  21      -2.344  -6.157 -10.188  1.00  0.00           H   new
ATOM      0 HG23 THR A  21      -2.175  -5.838 -11.931  1.00  0.00           H   new
ATOM    331  N   LYS A  22      -2.392  -3.603  -8.191  1.00  0.00           N
ATOM    332  CA  LYS A  22      -3.339  -3.792  -7.039  1.00  0.00           C
ATOM    333  C   LYS A  22      -4.491  -2.774  -7.117  1.00  0.00           C
ATOM    334  O   LYS A  22      -5.616  -3.085  -6.779  1.00  0.00           O
ATOM    335  CB  LYS A  22      -2.494  -3.560  -5.779  1.00  0.00           C
ATOM    336  CG  LYS A  22      -3.118  -4.284  -4.577  1.00  0.00           C
ATOM    337  CD  LYS A  22      -2.154  -5.349  -4.038  1.00  0.00           C
ATOM    338  CE  LYS A  22      -0.879  -4.682  -3.498  1.00  0.00           C
ATOM    339  NZ  LYS A  22      -0.390  -5.554  -2.386  1.00  0.00           N
ATOM      0  H   LYS A  22      -1.432  -3.393  -7.919  1.00  0.00           H   new
ATOM      0  HA  LYS A  22      -3.795  -4.782  -7.043  1.00  0.00           H   new
ATOM      0  HB2 LYS A  22      -1.479  -3.921  -5.942  1.00  0.00           H   new
ATOM      0  HB3 LYS A  22      -2.423  -2.492  -5.572  1.00  0.00           H   new
ATOM      0  HG2 LYS A  22      -3.352  -3.565  -3.792  1.00  0.00           H   new
ATOM      0  HG3 LYS A  22      -4.058  -4.750  -4.872  1.00  0.00           H   new
ATOM      0  HD2 LYS A  22      -2.638  -5.921  -3.246  1.00  0.00           H   new
ATOM      0  HD3 LYS A  22      -1.898  -6.053  -4.830  1.00  0.00           H   new
ATOM      0  HE2 LYS A  22      -0.126  -4.591  -4.281  1.00  0.00           H   new
ATOM      0  HE3 LYS A  22      -1.089  -3.675  -3.139  1.00  0.00           H   new
ATOM      0  HZ1 LYS A  22       0.477  -5.147  -1.981  1.00  0.00           H   new
ATOM      0  HZ2 LYS A  22      -1.120  -5.617  -1.648  1.00  0.00           H   new
ATOM      0  HZ3 LYS A  22      -0.187  -6.505  -2.754  1.00  0.00           H   new
ATOM    353  N   ILE A  23      -4.212  -1.571  -7.567  1.00  0.00           N
ATOM    354  CA  ILE A  23      -5.275  -0.520  -7.689  1.00  0.00           C
ATOM    355  C   ILE A  23      -5.863  -0.529  -9.114  1.00  0.00           C
ATOM    356  O   ILE A  23      -6.953  -0.039  -9.328  1.00  0.00           O
ATOM    357  CB  ILE A  23      -4.569   0.814  -7.378  1.00  0.00           C
ATOM    358  CG1 ILE A  23      -4.011   0.801  -5.943  1.00  0.00           C
ATOM    359  CG2 ILE A  23      -5.543   1.989  -7.528  1.00  0.00           C
ATOM    360  CD1 ILE A  23      -5.129   0.544  -4.923  1.00  0.00           C
ATOM      0  H   ILE A  23      -3.282  -1.270  -7.858  1.00  0.00           H   new
ATOM      0  HA  ILE A  23      -6.109  -0.689  -7.008  1.00  0.00           H   new
ATOM      0  HB  ILE A  23      -3.750   0.935  -8.087  1.00  0.00           H   new
ATOM      0 HG12 ILE A  23      -3.246   0.029  -5.853  1.00  0.00           H   new
ATOM      0 HG13 ILE A  23      -3.529   1.754  -5.727  1.00  0.00           H   new
ATOM      0 HG21 ILE A  23      -5.025   2.922  -7.304  1.00  0.00           H   new
ATOM      0 HG22 ILE A  23      -5.921   2.020  -8.550  1.00  0.00           H   new
ATOM      0 HG23 ILE A  23      -6.376   1.862  -6.837  1.00  0.00           H   new
ATOM      0 HD11 ILE A  23      -4.710   0.539  -3.917  1.00  0.00           H   new
ATOM      0 HD12 ILE A  23      -5.879   1.331  -5.000  1.00  0.00           H   new
ATOM      0 HD13 ILE A  23      -5.593  -0.421  -5.127  1.00  0.00           H   new
ATOM    372  N   LEU A  24      -5.157  -1.082 -10.083  1.00  0.00           N
ATOM    373  CA  LEU A  24      -5.665  -1.132 -11.494  1.00  0.00           C
ATOM    374  C   LEU A  24      -7.011  -1.866 -11.548  1.00  0.00           C
ATOM    375  O   LEU A  24      -7.935  -1.402 -12.185  1.00  0.00           O
ATOM    376  CB  LEU A  24      -4.601  -1.896 -12.295  1.00  0.00           C
ATOM    377  CG  LEU A  24      -4.596  -1.424 -13.751  1.00  0.00           C
ATOM    378  CD1 LEU A  24      -3.895  -0.066 -13.855  1.00  0.00           C
ATOM    379  CD2 LEU A  24      -3.847  -2.449 -14.609  1.00  0.00           C
ATOM      0  H   LEU A  24      -4.239  -1.505  -9.950  1.00  0.00           H   new
ATOM      0  HA  LEU A  24      -5.828  -0.134 -11.900  1.00  0.00           H   new
ATOM      0  HB2 LEU A  24      -3.618  -1.739 -11.851  1.00  0.00           H   new
ATOM      0  HB3 LEU A  24      -4.802  -2.966 -12.253  1.00  0.00           H   new
ATOM      0  HG  LEU A  24      -5.623  -1.325 -14.103  1.00  0.00           H   new
ATOM      0 HD11 LEU A  24      -3.895   0.265 -14.894  1.00  0.00           H   new
ATOM      0 HD12 LEU A  24      -4.423   0.664 -13.242  1.00  0.00           H   new
ATOM      0 HD13 LEU A  24      -2.867  -0.159 -13.504  1.00  0.00           H   new
ATOM      0 HD21 LEU A  24      -3.840  -2.118 -15.648  1.00  0.00           H   new
ATOM      0 HD22 LEU A  24      -2.822  -2.543 -14.251  1.00  0.00           H   new
ATOM      0 HD23 LEU A  24      -4.346  -3.416 -14.539  1.00  0.00           H   new
ATOM    391  N   LEU A  25      -7.126  -2.994 -10.878  1.00  0.00           N
ATOM    392  CA  LEU A  25      -8.421  -3.756 -10.876  1.00  0.00           C
ATOM    393  C   LEU A  25      -9.517  -2.928 -10.193  1.00  0.00           C
ATOM    394  O   LEU A  25     -10.685  -3.040 -10.519  1.00  0.00           O
ATOM    395  CB  LEU A  25      -8.157  -5.058 -10.106  1.00  0.00           C
ATOM    396  CG  LEU A  25      -7.609  -6.133 -11.055  1.00  0.00           C
ATOM    397  CD1 LEU A  25      -6.077  -6.118 -11.031  1.00  0.00           C
ATOM    398  CD2 LEU A  25      -8.111  -7.511 -10.608  1.00  0.00           C
ATOM      0  H   LEU A  25      -6.377  -3.420 -10.332  1.00  0.00           H   new
ATOM      0  HA  LEU A  25      -8.763  -3.969 -11.889  1.00  0.00           H   new
ATOM      0  HB2 LEU A  25      -7.445  -4.875  -9.302  1.00  0.00           H   new
ATOM      0  HB3 LEU A  25      -9.079  -5.408  -9.642  1.00  0.00           H   new
ATOM      0  HG  LEU A  25      -7.954  -5.926 -12.068  1.00  0.00           H   new
ATOM      0 HD11 LEU A  25      -5.695  -6.883 -11.707  1.00  0.00           H   new
ATOM      0 HD12 LEU A  25      -5.718  -5.140 -11.350  1.00  0.00           H   new
ATOM      0 HD13 LEU A  25      -5.727  -6.320 -10.019  1.00  0.00           H   new
ATOM      0 HD21 LEU A  25      -7.723  -8.276 -11.281  1.00  0.00           H   new
ATOM      0 HD22 LEU A  25      -7.767  -7.712  -9.593  1.00  0.00           H   new
ATOM      0 HD23 LEU A  25      -9.201  -7.526 -10.631  1.00  0.00           H   new
ATOM    410  N   ALA A  26      -9.129  -2.096  -9.266  1.00  0.00           N
ATOM    411  CA  ALA A  26     -10.101  -1.223  -8.537  1.00  0.00           C
ATOM    412  C   ALA A  26     -10.429   0.020  -9.375  1.00  0.00           C
ATOM    413  O   ALA A  26     -11.546   0.501  -9.380  1.00  0.00           O
ATOM    414  CB  ALA A  26      -9.401  -0.831  -7.231  1.00  0.00           C
ATOM      0  H   ALA A  26      -8.158  -1.980  -8.975  1.00  0.00           H   new
ATOM      0  HA  ALA A  26     -11.045  -1.733  -8.345  1.00  0.00           H   new
ATOM      0  HB1 ALA A  26     -10.058  -0.189  -6.645  1.00  0.00           H   new
ATOM      0  HB2 ALA A  26      -9.167  -1.729  -6.660  1.00  0.00           H   new
ATOM      0  HB3 ALA A  26      -8.479  -0.296  -7.459  1.00  0.00           H   new
ATOM    420  N   ILE A  27      -9.452   0.524 -10.077  1.00  0.00           N
ATOM    421  CA  ILE A  27      -9.638   1.736 -10.939  1.00  0.00           C
ATOM    422  C   ILE A  27      -9.587   1.330 -12.426  1.00  0.00           C
ATOM    423  O   ILE A  27      -8.897   1.936 -13.227  1.00  0.00           O
ATOM    424  CB  ILE A  27      -8.481   2.687 -10.558  1.00  0.00           C
ATOM    425  CG1 ILE A  27      -8.479   2.956  -9.041  1.00  0.00           C
ATOM    426  CG2 ILE A  27      -8.619   4.022 -11.302  1.00  0.00           C
ATOM    427  CD1 ILE A  27      -9.782   3.639  -8.602  1.00  0.00           C
ATOM      0  H   ILE A  27      -8.507   0.140 -10.092  1.00  0.00           H   new
ATOM      0  HA  ILE A  27     -10.602   2.222 -10.787  1.00  0.00           H   new
ATOM      0  HB  ILE A  27      -7.544   2.207 -10.841  1.00  0.00           H   new
ATOM      0 HG12 ILE A  27      -8.357   2.017  -8.502  1.00  0.00           H   new
ATOM      0 HG13 ILE A  27      -7.628   3.586  -8.781  1.00  0.00           H   new
ATOM      0 HG21 ILE A  27      -7.797   4.681 -11.023  1.00  0.00           H   new
ATOM      0 HG22 ILE A  27      -8.592   3.844 -12.377  1.00  0.00           H   new
ATOM      0 HG23 ILE A  27      -9.566   4.491 -11.035  1.00  0.00           H   new
ATOM      0 HD11 ILE A  27      -9.755   3.818  -7.527  1.00  0.00           H   new
ATOM      0 HD12 ILE A  27      -9.889   4.589  -9.125  1.00  0.00           H   new
ATOM      0 HD13 ILE A  27     -10.629   2.996  -8.842  1.00  0.00           H   new