USER  MOD reduce.3.24.130724 H: found=0, std=0, add=17, rem=0, adj=1
USER  MOD reduce.3.24.130724 removed 18 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   4 THR OG1 :   rot   92:sc=    1.24
USER  MOD -----------------------------------------------------------------
ATOM     13  N   ASP A   2      36.329  22.827  21.749  1.00  0.00           N
ATOM     14  CA  ASP A   2      36.151  23.909  20.812  1.00  0.00           C
ATOM     15  C   ASP A   2      35.191  23.536  19.688  1.00  0.00           C
ATOM     16  O   ASP A   2      35.344  22.553  18.968  1.00  0.00           O
ATOM     17  CB  ASP A   2      37.512  24.418  20.379  1.00  0.00           C
ATOM     18  CG  ASP A   2      37.490  25.616  19.433  1.00  0.00           C
ATOM     19  OD1 ASP A   2      36.447  25.941  18.835  1.00  0.00           O
ATOM     20  OD2 ASP A   2      38.605  26.160  19.286  1.00  0.00           O1-
ATOM      0  HA  ASP A   2      35.651  24.752  21.289  1.00  0.00           H   new
ATOM      0  HB2 ASP A   2      38.080  24.689  21.269  1.00  0.00           H   new
ATOM      0  HB3 ASP A   2      38.049  23.603  19.894  1.00  0.00           H   new
ATOM     25  N   PRO A   3      34.098  24.275  19.505  1.00  0.00           N
ATOM     26  CA  PRO A   3      33.146  24.029  18.443  1.00  0.00           C
ATOM     27  C   PRO A   3      33.753  24.131  17.048  1.00  0.00           C
ATOM     28  O   PRO A   3      33.123  23.579  16.147  1.00  0.00           O
ATOM     29  CB  PRO A   3      32.051  25.088  18.535  1.00  0.00           C
ATOM     30  CG  PRO A   3      32.807  26.251  19.150  1.00  0.00           C
ATOM     31  CD  PRO A   3      33.703  25.520  20.151  1.00  0.00           C
ATOM      0  HA  PRO A   3      32.776  23.012  18.575  1.00  0.00           H   new
ATOM      0  HB2 PRO A   3      31.639  25.338  17.557  1.00  0.00           H   new
ATOM      0  HB3 PRO A   3      31.218  24.764  19.159  1.00  0.00           H   new
ATOM      0  HG2 PRO A   3      33.383  26.806  18.410  1.00  0.00           H   new
ATOM      0  HG3 PRO A   3      32.142  26.964  19.636  1.00  0.00           H   new
ATOM      0  HD2 PRO A   3      34.576  26.122  20.405  1.00  0.00           H   new
ATOM      0  HD3 PRO A   3      33.170  25.324  21.081  1.00  0.00           H   new
ATOM     39  N   THR A   4      34.914  24.760  16.834  1.00  0.00           N
ATOM     40  CA  THR A   4      35.660  24.773  15.596  1.00  0.00           C
ATOM     41  C   THR A   4      35.968  23.407  15.004  1.00  0.00           C
ATOM     42  O   THR A   4      36.843  22.725  15.538  1.00  0.00           O
ATOM     43  CB  THR A   4      36.963  25.555  15.725  1.00  0.00           C
ATOM     44  OG1 THR A   4      36.686  26.797  16.334  1.00  0.00           O
ATOM     45  CG2 THR A   4      37.759  25.817  14.455  1.00  0.00           C
ATOM      0  H   THR A   4      35.373  25.300  17.568  1.00  0.00           H   new
ATOM      0  HA  THR A   4      34.980  25.269  14.903  1.00  0.00           H   new
ATOM      0  HB  THR A   4      37.603  24.900  16.316  1.00  0.00           H   new
ATOM      0  HG1 THR A   4      36.798  26.718  17.304  1.00  0.00           H   new
ATOM      0 HG21 THR A   4      38.659  26.382  14.699  1.00  0.00           H   new
ATOM      0 HG22 THR A   4      38.039  24.868  13.999  1.00  0.00           H   new
ATOM      0 HG23 THR A   4      37.150  26.390  13.756  1.00  0.00           H   new