USER  MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=1
USER  MOD reduce.3.24.130724 removed 70 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 447 LYS NZ  :NH3+    180:sc=       0   (180deg=0)
USER  MOD Single : A 449 GLN     :      amide:sc=  -0.976  K(o=-0.98,f=-0.17)
USER  MOD Single : A 454 TYR OH  :   rot  180:sc=       0
USER  MOD -----------------------------------------------------------------
ATOM      7  N   LYS A 447      17.800   0.103 -19.465  1.00  1.00           N
ATOM      8  CA  LYS A 447      16.919   0.257 -18.312  1.00  1.00           C
ATOM      9  C   LYS A 447      17.272  -0.759 -17.230  1.00  1.00           C
ATOM     10  O   LYS A 447      17.207  -0.457 -16.038  1.00  1.00           O
ATOM     11  CB  LYS A 447      15.463   0.066 -18.739  1.00  1.00           C
ATOM     12  CG  LYS A 447      14.797   1.434 -18.905  1.00  1.00           C
ATOM     13  CD  LYS A 447      13.414   1.255 -19.537  1.00  1.00           C
ATOM     14  CE  LYS A 447      12.557   0.355 -18.644  1.00  1.00           C
ATOM     15  NZ  LYS A 447      11.116   0.668 -18.864  1.00  1.00           N
ATOM      0  HA  LYS A 447      17.050   1.261 -17.909  1.00  1.00           H   new
ATOM      0  HB2 LYS A 447      15.417  -0.489 -19.676  1.00  1.00           H   new
ATOM      0  HB3 LYS A 447      14.928  -0.523 -17.994  1.00  1.00           H   new
ATOM      0  HG2 LYS A 447      14.705   1.926 -17.936  1.00  1.00           H   new
ATOM      0  HG3 LYS A 447      15.415   2.077 -19.532  1.00  1.00           H   new
ATOM      0  HD2 LYS A 447      12.932   2.224 -19.664  1.00  1.00           H   new
ATOM      0  HD3 LYS A 447      13.510   0.815 -20.530  1.00  1.00           H   new
ATOM      0  HE2 LYS A 447      12.752  -0.693 -18.871  1.00  1.00           H   new
ATOM      0  HE3 LYS A 447      12.818   0.508 -17.597  1.00  1.00           H   new
ATOM      0  HZ1 LYS A 447      10.532   0.057 -18.258  1.00  1.00           H   new
ATOM      0  HZ2 LYS A 447      10.937   1.665 -18.627  1.00  1.00           H   new
ATOM      0  HZ3 LYS A 447      10.873   0.501 -19.861  1.00  1.00           H   new
ATOM     29  N   ASP A 448      17.645  -1.962 -17.653  1.00  1.00           N
ATOM     30  CA  ASP A 448      18.005  -3.014 -16.711  1.00  1.00           C
ATOM     31  C   ASP A 448      19.297  -2.662 -15.982  1.00  1.00           C
ATOM     32  O   ASP A 448      19.491  -3.036 -14.825  1.00  1.00           O
ATOM     33  CB  ASP A 448      18.181  -4.341 -17.451  1.00  1.00           C
ATOM     34  CG  ASP A 448      17.655  -5.490 -16.596  1.00  1.00           C
ATOM     35  OD1 ASP A 448      18.002  -5.538 -15.427  1.00  1.00           O
ATOM     36  OD2 ASP A 448      16.915  -6.304 -17.122  1.00  1.00           O
ATOM      0  H   ASP A 448      17.706  -2.231 -18.635  1.00  1.00           H   new
ATOM      0  HA  ASP A 448      17.203  -3.110 -15.980  1.00  1.00           H   new
ATOM      0  HB2 ASP A 448      17.648  -4.310 -18.401  1.00  1.00           H   new
ATOM      0  HB3 ASP A 448      19.234  -4.501 -17.682  1.00  1.00           H   new
ATOM     41  N   GLN A 449      20.179  -1.940 -16.665  1.00  1.00           N
ATOM     42  CA  GLN A 449      21.450  -1.541 -16.073  1.00  1.00           C
ATOM     43  C   GLN A 449      21.233  -0.479 -15.000  1.00  1.00           C
ATOM     44  O   GLN A 449      22.122  -0.207 -14.194  1.00  1.00           O
ATOM     45  CB  GLN A 449      22.382  -0.993 -17.155  1.00  1.00           C
ATOM     46  CG  GLN A 449      23.340  -2.095 -17.612  1.00  1.00           C
ATOM     47  CD  GLN A 449      24.383  -2.360 -16.531  1.00  1.00           C
ATOM     48  OE1 GLN A 449      24.737  -3.511 -16.277  1.00  1.00           O
ATOM     49  NE2 GLN A 449      24.900  -1.355 -15.877  1.00  1.00           N
ATOM      0  H   GLN A 449      20.038  -1.621 -17.623  1.00  1.00           H   new
ATOM      0  HA  GLN A 449      21.905  -2.418 -15.613  1.00  1.00           H   new
ATOM      0  HB2 GLN A 449      21.799  -0.629 -18.001  1.00  1.00           H   new
ATOM      0  HB3 GLN A 449      22.946  -0.144 -16.768  1.00  1.00           H   new
ATOM      0  HG2 GLN A 449      22.783  -3.008 -17.823  1.00  1.00           H   new
ATOM      0  HG3 GLN A 449      23.832  -1.800 -18.539  1.00  1.00           H   new
ATOM      0 HE21 GLN A 449      24.605  -0.402 -16.090  1.00  1.00           H   new
ATOM      0 HE22 GLN A 449      25.599  -1.523 -15.154  1.00  1.00           H   new
ATOM     58  N   PHE A 450      20.044   0.116 -14.997  1.00  1.00           N
ATOM     59  CA  PHE A 450      19.720   1.148 -14.018  1.00  1.00           C
ATOM     60  C   PHE A 450      19.101   0.527 -12.770  1.00  1.00           C
ATOM     61  O   PHE A 450      19.427   0.911 -11.647  1.00  1.00           O
ATOM     62  CB  PHE A 450      18.744   2.157 -14.626  1.00  1.00           C
ATOM     63  CG  PHE A 450      19.397   2.842 -15.803  1.00  1.00           C
ATOM     64  CD1 PHE A 450      19.570   2.150 -17.007  1.00  1.00           C
ATOM     65  CD2 PHE A 450      19.828   4.169 -15.689  1.00  1.00           C
ATOM     66  CE1 PHE A 450      20.175   2.786 -18.099  1.00  1.00           C
ATOM     67  CE2 PHE A 450      20.433   4.805 -16.781  1.00  1.00           C
ATOM     68  CZ  PHE A 450      20.605   4.112 -17.986  1.00  1.00           C
ATOM      0  H   PHE A 450      19.295  -0.096 -15.656  1.00  1.00           H   new
ATOM      0  HA  PHE A 450      20.641   1.658 -13.737  1.00  1.00           H   new
ATOM      0  HB2 PHE A 450      17.833   1.651 -14.946  1.00  1.00           H   new
ATOM      0  HB3 PHE A 450      18.453   2.894 -13.878  1.00  1.00           H   new
ATOM      0  HD1 PHE A 450      19.237   1.126 -17.094  1.00  1.00           H   new
ATOM      0  HD2 PHE A 450      19.694   4.702 -14.759  1.00  1.00           H   new
ATOM      0  HE1 PHE A 450      20.309   2.252 -19.028  1.00  1.00           H   new
ATOM      0  HE2 PHE A 450      20.766   5.829 -16.694  1.00  1.00           H   new
ATOM      0  HZ  PHE A 450      21.070   4.602 -18.829  1.00  1.00           H   new
ATOM     78  N   ILE A 451      18.207  -0.435 -12.976  1.00  1.00           N
ATOM     79  CA  ILE A 451      17.549  -1.103 -11.858  1.00  1.00           C
ATOM     80  C   ILE A 451      18.550  -1.937 -11.066  1.00  1.00           C
ATOM     81  O   ILE A 451      18.715  -1.748  -9.861  1.00  1.00           O
ATOM     82  CB  ILE A 451      16.428  -2.004 -12.377  1.00  1.00           C
ATOM     83  CG1 ILE A 451      15.277  -1.139 -12.895  1.00  1.00           C
ATOM     84  CG2 ILE A 451      15.922  -2.896 -11.242  1.00  1.00           C
ATOM     85  CD1 ILE A 451      14.568  -1.863 -14.041  1.00  1.00           C
ATOM      0  H   ILE A 451      17.923  -0.767 -13.898  1.00  1.00           H   new
ATOM      0  HA  ILE A 451      17.129  -0.342 -11.200  1.00  1.00           H   new
ATOM      0  HB  ILE A 451      16.809  -2.627 -13.186  1.00  1.00           H   new
ATOM      0 HG12 ILE A 451      14.572  -0.933 -12.090  1.00  1.00           H   new
ATOM      0 HG13 ILE A 451      15.657  -0.177 -13.239  1.00  1.00           H   new
ATOM      0 HG21 ILE A 451      15.123  -3.538 -11.612  1.00  1.00           H   new
ATOM      0 HG22 ILE A 451      16.741  -3.513 -10.871  1.00  1.00           H   new
ATOM      0 HG23 ILE A 451      15.541  -2.274 -10.432  1.00  1.00           H   new
ATOM      0 HD11 ILE A 451      13.748  -1.246 -14.409  1.00  1.00           H   new
ATOM      0 HD12 ILE A 451      15.276  -2.046 -14.849  1.00  1.00           H   new
ATOM      0 HD13 ILE A 451      14.174  -2.814 -13.682  1.00  1.00           H   new
ATOM     97  N   ILE A 452      19.217  -2.860 -11.752  1.00  1.00           N
ATOM     98  CA  ILE A 452      20.200  -3.718 -11.101  1.00  1.00           C
ATOM     99  C   ILE A 452      21.260  -2.879 -10.396  1.00  1.00           C
ATOM    100  O   ILE A 452      22.010  -3.383  -9.560  1.00  1.00           O
ATOM    101  CB  ILE A 452      20.870  -4.624 -12.137  1.00  1.00           C
ATOM    102  CG1 ILE A 452      21.474  -5.841 -11.434  1.00  1.00           C
ATOM    103  CG2 ILE A 452      21.976  -3.848 -12.854  1.00  1.00           C
ATOM    104  CD1 ILE A 452      22.397  -6.584 -12.402  1.00  1.00           C
ATOM      0  H   ILE A 452      19.096  -3.032 -12.750  1.00  1.00           H   new
ATOM      0  HA  ILE A 452      19.686  -4.331 -10.360  1.00  1.00           H   new
ATOM      0  HB  ILE A 452      20.129  -4.955 -12.864  1.00  1.00           H   new
ATOM      0 HG12 ILE A 452      22.032  -5.525 -10.553  1.00  1.00           H   new
ATOM      0 HG13 ILE A 452      20.682  -6.505 -11.088  1.00  1.00           H   new
ATOM      0 HG21 ILE A 452      22.453  -4.493 -13.592  1.00  1.00           H   new
ATOM      0 HG22 ILE A 452      21.546  -2.980 -13.354  1.00  1.00           H   new
ATOM      0 HG23 ILE A 452      22.718  -3.517 -12.127  1.00  1.00           H   new
ATOM      0 HD11 ILE A 452      22.827  -7.451 -11.901  1.00  1.00           H   new
ATOM      0 HD12 ILE A 452      21.825  -6.913 -13.270  1.00  1.00           H   new
ATOM      0 HD13 ILE A 452      23.197  -5.918 -12.726  1.00  1.00           H   new
ATOM    116  N   ALA A 453      21.317  -1.597 -10.738  1.00  1.00           N
ATOM    117  CA  ALA A 453      22.289  -0.696 -10.130  1.00  1.00           C
ATOM    118  C   ALA A 453      21.753  -0.132  -8.819  1.00  1.00           C
ATOM    119  O   ALA A 453      22.516   0.164  -7.900  1.00  1.00           O
ATOM    120  CB  ALA A 453      22.608   0.453 -11.089  1.00  1.00           C
ATOM      0  H   ALA A 453      20.706  -1.160 -11.428  1.00  1.00           H   new
ATOM      0  HA  ALA A 453      23.198  -1.261  -9.924  1.00  1.00           H   new
ATOM      0  HB1 ALA A 453      23.335   1.121 -10.627  1.00  1.00           H   new
ATOM      0  HB2 ALA A 453      23.021   0.051 -12.014  1.00  1.00           H   new
ATOM      0  HB3 ALA A 453      21.695   1.006 -11.310  1.00  1.00           H   new
ATOM    126  N   TYR A 454      20.434   0.014  -8.741  1.00  1.00           N
ATOM    127  CA  TYR A 454      19.805   0.545  -7.535  1.00  1.00           C
ATOM    128  C   TYR A 454      18.504  -0.196  -7.241  1.00  1.00           C
ATOM    129  O   TYR A 454      18.415  -0.957  -6.279  1.00  1.00           O
ATOM    130  CB  TYR A 454      19.517   2.037  -7.708  1.00  1.00           C
ATOM    131  CG  TYR A 454      20.797   2.759  -8.056  1.00  1.00           C
ATOM    132  CD1 TYR A 454      21.774   2.965  -7.075  1.00  1.00           C
ATOM    133  CD2 TYR A 454      21.007   3.222  -9.360  1.00  1.00           C
ATOM    134  CE1 TYR A 454      22.959   3.635  -7.397  1.00  1.00           C
ATOM    135  CE2 TYR A 454      22.193   3.892  -9.683  1.00  1.00           C
ATOM    136  CZ  TYR A 454      23.169   4.098  -8.701  1.00  1.00           C
ATOM    137  OH  TYR A 454      24.339   4.759  -9.019  1.00  1.00           O
ATOM      0  H   TYR A 454      19.785  -0.225  -9.490  1.00  1.00           H   new
ATOM      0  HA  TYR A 454      20.489   0.403  -6.698  1.00  1.00           H   new
ATOM      0  HB2 TYR A 454      18.777   2.187  -8.494  1.00  1.00           H   new
ATOM      0  HB3 TYR A 454      19.094   2.446  -6.790  1.00  1.00           H   new
ATOM      0  HD1 TYR A 454      21.613   2.607  -6.069  1.00  1.00           H   new
ATOM      0  HD2 TYR A 454      20.254   3.062 -10.117  1.00  1.00           H   new
ATOM      0  HE1 TYR A 454      23.712   3.795  -6.639  1.00  1.00           H   new
ATOM      0  HE2 TYR A 454      22.355   4.250 -10.689  1.00  1.00           H   new
ATOM      0  HH  TYR A 454      24.325   5.012  -9.966  1.00  1.00           H   new