USER  MOD reduce.3.24.130724 H: found=0, std=0, add=48, rem=0, adj=2
USER  MOD reduce.3.24.130724 removed 47 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   1 TRP N   :NH3+   -145:sc=   0.493   (180deg=-0.302)
USER  MOD Single : A   3 GLN     :      amide:sc=       0  K(o=0,f=-0.77)
USER  MOD Single : A   6 THR OG1 :   rot   92:sc=    1.07
USER  MOD -----------------------------------------------------------------
ATOM      7  N   TRP A   1      -9.275   3.702   4.905  1.00  0.00           N
ATOM      8  CA  TRP A   1      -7.908   4.195   4.913  1.00  0.00           C
ATOM      9  C   TRP A   1      -6.975   2.999   5.113  1.00  0.00           C
ATOM     10  O   TRP A   1      -5.953   2.884   4.437  1.00  0.00           O
ATOM     11  CB  TRP A   1      -7.723   5.281   5.975  1.00  0.00           C
ATOM     12  CG  TRP A   1      -8.140   4.852   7.383  1.00  0.00           C
ATOM     13  CD1 TRP A   1      -9.344   4.969   7.958  1.00  0.00           C
ATOM     14  CD2 TRP A   1      -7.298   4.229   8.377  1.00  0.00           C
ATOM     15  NE1 TRP A   1      -9.341   4.468   9.245  1.00  0.00           N
ATOM     16  CE2 TRP A   1      -8.057   4.005   9.506  1.00  0.00           C
ATOM     17  CE3 TRP A   1      -5.940   3.868   8.322  1.00  0.00           C
ATOM     18  CZ2 TRP A   1      -7.547   3.410  10.667  1.00  0.00           C
ATOM     19  CZ3 TRP A   1      -5.446   3.274   9.489  1.00  0.00           C
ATOM     20  CH2 TRP A   1      -6.197   3.041  10.635  1.00  0.00           C
ATOM      0  H1  TRP A   1      -9.842   4.262   4.237  1.00  0.00           H   new
ATOM      0  H2  TRP A   1      -9.282   2.704   4.613  1.00  0.00           H   new
ATOM      0  H3  TRP A   1      -9.680   3.787   5.859  1.00  0.00           H   new
ATOM      0  HA  TRP A   1      -7.665   4.672   3.963  1.00  0.00           H   new
ATOM      0  HB2 TRP A   1      -6.676   5.582   5.993  1.00  0.00           H   new
ATOM      0  HB3 TRP A   1      -8.302   6.159   5.687  1.00  0.00           H   new
ATOM      0  HD1 TRP A   1     -10.209   5.401   7.476  1.00  0.00           H   new
ATOM      0  HE1 TRP A   1     -10.134   4.443   9.885  1.00  0.00           H   new
ATOM      0  HE3 TRP A   1      -5.327   4.036   7.449  1.00  0.00           H   new
ATOM      0  HZ2 TRP A   1      -8.162   3.245  11.539  1.00  0.00           H   new
ATOM      0  HZ3 TRP A   1      -4.408   2.976   9.500  1.00  0.00           H   new
ATOM      0  HH2 TRP A   1      -5.741   2.577  11.497  1.00  0.00           H   new
ATOM     31  N   ILE A   2      -7.360   2.138   6.044  1.00  0.00           N
ATOM     32  CA  ILE A   2      -6.525   1.004   6.405  1.00  0.00           C
ATOM     33  C   ILE A   2      -6.454   0.033   5.224  1.00  0.00           C
ATOM     34  O   ILE A   2      -5.434  -0.624   5.018  1.00  0.00           O
ATOM     35  CB  ILE A   2      -7.026   0.362   7.700  1.00  0.00           C
ATOM     36  CG1 ILE A   2      -5.980  -0.594   8.278  1.00  0.00           C
ATOM     37  CG2 ILE A   2      -8.375  -0.326   7.484  1.00  0.00           C
ATOM     38  CD1 ILE A   2      -6.236  -2.030   7.818  1.00  0.00           C
ATOM      0  H   ILE A   2      -8.238   2.203   6.559  1.00  0.00           H   new
ATOM      0  HA  ILE A   2      -5.506   1.331   6.612  1.00  0.00           H   new
ATOM      0  HB  ILE A   2      -7.182   1.151   8.435  1.00  0.00           H   new
ATOM      0 HG12 ILE A   2      -4.984  -0.281   7.966  1.00  0.00           H   new
ATOM      0 HG13 ILE A   2      -6.002  -0.548   9.367  1.00  0.00           H   new
ATOM      0 HG21 ILE A   2      -8.709  -0.774   8.420  1.00  0.00           H   new
ATOM      0 HG22 ILE A   2      -9.109   0.408   7.151  1.00  0.00           H   new
ATOM      0 HG23 ILE A   2      -8.270  -1.103   6.727  1.00  0.00           H   new
ATOM      0 HD11 ILE A   2      -5.479  -2.689   8.243  1.00  0.00           H   new
ATOM      0 HD12 ILE A   2      -7.223  -2.349   8.153  1.00  0.00           H   new
ATOM      0 HD13 ILE A   2      -6.189  -2.077   6.730  1.00  0.00           H   new
ATOM     50  N   GLN A   3      -7.548  -0.026   4.481  1.00  0.00           N
ATOM     51  CA  GLN A   3      -7.624  -0.908   3.330  1.00  0.00           C
ATOM     52  C   GLN A   3      -6.733  -0.385   2.200  1.00  0.00           C
ATOM     53  O   GLN A   3      -5.873  -1.108   1.698  1.00  0.00           O
ATOM     54  CB  GLN A   3      -9.070  -1.070   2.856  1.00  0.00           C
ATOM     55  CG  GLN A   3      -9.827  -2.067   3.737  1.00  0.00           C
ATOM     56  CD  GLN A   3     -11.310  -2.111   3.366  1.00  0.00           C
ATOM     57  OE1 GLN A   3     -11.744  -1.556   2.369  1.00  0.00           O
ATOM     58  NE2 GLN A   3     -12.061  -2.800   4.220  1.00  0.00           N
ATOM      0  H   GLN A   3      -8.390   0.523   4.654  1.00  0.00           H   new
ATOM      0  HA  GLN A   3      -7.261  -1.892   3.628  1.00  0.00           H   new
ATOM      0  HB2 GLN A   3      -9.574  -0.104   2.878  1.00  0.00           H   new
ATOM      0  HB3 GLN A   3      -9.081  -1.412   1.821  1.00  0.00           H   new
ATOM      0  HG2 GLN A   3      -9.391  -3.060   3.626  1.00  0.00           H   new
ATOM      0  HG3 GLN A   3      -9.719  -1.787   4.785  1.00  0.00           H   new
ATOM      0 HE21 GLN A   3     -11.634  -3.240   5.035  1.00  0.00           H   new
ATOM      0 HE22 GLN A   3     -13.064  -2.889   4.060  1.00  0.00           H   new
ATOM     83  N   ILE A   5      -4.260   1.573   2.454  1.00  0.00           N
ATOM     84  CA  ILE A   5      -2.872   1.477   2.872  1.00  0.00           C
ATOM     85  C   ILE A   5      -2.398   0.029   2.727  1.00  0.00           C
ATOM     86  O   ILE A   5      -1.405  -0.239   2.054  1.00  0.00           O
ATOM     87  CB  ILE A   5      -2.696   2.044   4.282  1.00  0.00           C
ATOM     88  CG1 ILE A   5      -2.550   3.566   4.248  1.00  0.00           C
ATOM     89  CG2 ILE A   5      -1.525   1.371   5.001  1.00  0.00           C
ATOM     90  CD1 ILE A   5      -3.036   4.194   5.555  1.00  0.00           C
ATOM      0  HA  ILE A   5      -2.238   2.086   2.228  1.00  0.00           H   new
ATOM      0  HB  ILE A   5      -3.596   1.821   4.854  1.00  0.00           H   new
ATOM      0 HG12 ILE A   5      -1.506   3.831   4.080  1.00  0.00           H   new
ATOM      0 HG13 ILE A   5      -3.120   3.971   3.412  1.00  0.00           H   new
ATOM      0 HG21 ILE A   5      -1.422   1.792   6.001  1.00  0.00           H   new
ATOM      0 HG22 ILE A   5      -1.711   0.300   5.076  1.00  0.00           H   new
ATOM      0 HG23 ILE A   5      -0.607   1.541   4.439  1.00  0.00           H   new
ATOM      0 HD11 ILE A   5      -2.921   5.277   5.503  1.00  0.00           H   new
ATOM      0 HD12 ILE A   5      -4.087   3.948   5.708  1.00  0.00           H   new
ATOM      0 HD13 ILE A   5      -2.447   3.806   6.386  1.00  0.00           H   new
ATOM    102  N   THR A   6      -3.132  -0.866   3.372  1.00  0.00           N
ATOM    103  CA  THR A   6      -2.712  -2.256   3.457  1.00  0.00           C
ATOM    104  C   THR A   6      -2.510  -2.838   2.057  1.00  0.00           C
ATOM    105  O   THR A   6      -1.545  -3.562   1.817  1.00  0.00           O
ATOM    106  CB  THR A   6      -3.752  -3.012   4.287  1.00  0.00           C
ATOM    107  OG1 THR A   6      -3.582  -2.503   5.606  1.00  0.00           O
ATOM    108  CG2 THR A   6      -3.425  -4.501   4.417  1.00  0.00           C
ATOM      0  H   THR A   6      -4.014  -0.657   3.840  1.00  0.00           H   new
ATOM      0  HA  THR A   6      -1.747  -2.350   3.955  1.00  0.00           H   new
ATOM      0  HB  THR A   6      -4.735  -2.894   3.832  1.00  0.00           H   new
ATOM      0  HG1 THR A   6      -4.183  -1.741   5.742  1.00  0.00           H   new
ATOM      0 HG21 THR A   6      -4.193  -4.991   5.015  1.00  0.00           H   new
ATOM      0 HG22 THR A   6      -3.392  -4.954   3.426  1.00  0.00           H   new
ATOM      0 HG23 THR A   6      -2.457  -4.620   4.903  1.00  0.00           H   new