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+   -162:sc= -0.0191   (180deg=-0.434)
USER  MOD Single : A   3 GLN     :      amide:sc=       0  K(o=0,f=-0.84)
USER  MOD Single : A   6 THR OG1 :   rot   91:sc=    1.24
USER  MOD -----------------------------------------------------------------
ATOM      7  N   TRP A   1      -9.146   3.839   4.860  1.00  0.00           N
ATOM      8  CA  TRP A   1      -7.775   4.301   4.728  1.00  0.00           C
ATOM      9  C   TRP A   1      -6.848   3.117   5.008  1.00  0.00           C
ATOM     10  O   TRP A   1      -5.850   2.928   4.314  1.00  0.00           O
ATOM     11  CB  TRP A   1      -7.509   5.497   5.645  1.00  0.00           C
ATOM     12  CG  TRP A   1      -7.866   6.849   5.023  1.00  0.00           C
ATOM     13  CD1 TRP A   1      -8.907   7.640   5.311  1.00  0.00           C
ATOM     14  CD2 TRP A   1      -7.132   7.540   3.991  1.00  0.00           C
ATOM     15  NE1 TRP A   1      -8.900   8.787   4.542  1.00  0.00           N
ATOM     16  CE2 TRP A   1      -7.785   8.723   3.714  1.00  0.00           C
ATOM     17  CE3 TRP A   1      -5.954   7.178   3.313  1.00  0.00           C
ATOM     18  CZ2 TRP A   1      -7.338   9.641   2.755  1.00  0.00           C
ATOM     19  CZ3 TRP A   1      -5.521   8.105   2.357  1.00  0.00           C
ATOM     20  CH2 TRP A   1      -6.167   9.301   2.066  1.00  0.00           C
ATOM      0  H1  TRP A   1      -9.786   4.511   4.390  1.00  0.00           H   new
ATOM      0  H2  TRP A   1      -9.241   2.903   4.417  1.00  0.00           H   new
ATOM      0  H3  TRP A   1      -9.394   3.771   5.868  1.00  0.00           H   new
ATOM      0  HA  TRP A   1      -7.585   4.661   3.717  1.00  0.00           H   new
ATOM      0  HB2 TRP A   1      -8.079   5.370   6.565  1.00  0.00           H   new
ATOM      0  HB3 TRP A   1      -6.455   5.503   5.921  1.00  0.00           H   new
ATOM      0  HD1 TRP A   1      -9.658   7.410   6.052  1.00  0.00           H   new
ATOM      0  HE1 TRP A   1      -9.586   9.541   4.575  1.00  0.00           H   new
ATOM      0  HE3 TRP A   1      -5.425   6.258   3.514  1.00  0.00           H   new
ATOM      0  HZ2 TRP A   1      -7.868  10.561   2.558  1.00  0.00           H   new
ATOM      0  HZ3 TRP A   1      -4.621   7.874   1.806  1.00  0.00           H   new
ATOM      0  HH2 TRP A   1      -5.768   9.964   1.313  1.00  0.00           H   new
ATOM     31  N   ILE A   2      -7.211   2.349   6.024  1.00  0.00           N
ATOM     32  CA  ILE A   2      -6.376   1.244   6.463  1.00  0.00           C
ATOM     33  C   ILE A   2      -6.326   0.180   5.364  1.00  0.00           C
ATOM     34  O   ILE A   2      -5.309  -0.488   5.188  1.00  0.00           O
ATOM     35  CB  ILE A   2      -6.859   0.709   7.813  1.00  0.00           C
ATOM     36  CG1 ILE A   2      -6.312   1.556   8.965  1.00  0.00           C
ATOM     37  CG2 ILE A   2      -6.510  -0.771   7.974  1.00  0.00           C
ATOM     38  CD1 ILE A   2      -4.867   1.171   9.291  1.00  0.00           C
ATOM      0  H   ILE A   2      -8.073   2.470   6.556  1.00  0.00           H   new
ATOM      0  HA  ILE A   2      -5.353   1.583   6.628  1.00  0.00           H   new
ATOM      0  HB  ILE A   2      -7.946   0.787   7.842  1.00  0.00           H   new
ATOM      0 HG12 ILE A   2      -6.360   2.612   8.699  1.00  0.00           H   new
ATOM      0 HG13 ILE A   2      -6.936   1.421   9.848  1.00  0.00           H   new
ATOM      0 HG21 ILE A   2      -6.865  -1.125   8.942  1.00  0.00           H   new
ATOM      0 HG22 ILE A   2      -6.987  -1.346   7.180  1.00  0.00           H   new
ATOM      0 HG23 ILE A   2      -5.429  -0.898   7.915  1.00  0.00           H   new
ATOM      0 HD11 ILE A   2      -4.503   1.788  10.113  1.00  0.00           H   new
ATOM      0 HD12 ILE A   2      -4.827   0.121   9.580  1.00  0.00           H   new
ATOM      0 HD13 ILE A   2      -4.241   1.330   8.413  1.00  0.00           H   new
ATOM     50  N   GLN A   3      -7.437   0.057   4.653  1.00  0.00           N
ATOM     51  CA  GLN A   3      -7.549  -0.946   3.607  1.00  0.00           C
ATOM     52  C   GLN A   3      -6.766  -0.510   2.367  1.00  0.00           C
ATOM     53  O   GLN A   3      -5.948  -1.267   1.847  1.00  0.00           O
ATOM     54  CB  GLN A   3      -9.015  -1.216   3.263  1.00  0.00           C
ATOM     55  CG  GLN A   3      -9.645  -2.181   4.270  1.00  0.00           C
ATOM     56  CD  GLN A   3     -11.160  -2.267   4.073  1.00  0.00           C
ATOM     57  OE1 GLN A   3     -11.715  -1.773   3.104  1.00  0.00           O
ATOM     58  NE2 GLN A   3     -11.796  -2.919   5.041  1.00  0.00           N
ATOM      0  H   GLN A   3      -8.268   0.635   4.780  1.00  0.00           H   new
ATOM      0  HA  GLN A   3      -7.118  -1.877   3.975  1.00  0.00           H   new
ATOM      0  HB2 GLN A   3      -9.570  -0.278   3.257  1.00  0.00           H   new
ATOM      0  HB3 GLN A   3      -9.086  -1.635   2.259  1.00  0.00           H   new
ATOM      0  HG2 GLN A   3      -9.203  -3.171   4.156  1.00  0.00           H   new
ATOM      0  HG3 GLN A   3      -9.425  -1.849   5.284  1.00  0.00           H   new
ATOM      0 HE21 GLN A   3     -11.271  -3.308   5.824  1.00  0.00           H   new
ATOM      0 HE22 GLN A   3     -12.809  -3.030   5.001  1.00  0.00           H   new
ATOM     83  N   ILE A   5      -4.344   1.495   2.430  1.00  0.00           N
ATOM     84  CA  ILE A   5      -2.951   1.405   2.831  1.00  0.00           C
ATOM     85  C   ILE A   5      -2.478  -0.044   2.697  1.00  0.00           C
ATOM     86  O   ILE A   5      -1.498  -0.320   2.006  1.00  0.00           O
ATOM     87  CB  ILE A   5      -2.758   1.988   4.233  1.00  0.00           C
ATOM     88  CG1 ILE A   5      -2.800   3.517   4.201  1.00  0.00           C
ATOM     89  CG2 ILE A   5      -1.470   1.463   4.871  1.00  0.00           C
ATOM     90  CD1 ILE A   5      -3.057   4.087   5.598  1.00  0.00           C
ATOM      0  HA  ILE A   5      -2.326   2.007   2.172  1.00  0.00           H   new
ATOM      0  HB  ILE A   5      -3.586   1.656   4.859  1.00  0.00           H   new
ATOM      0 HG12 ILE A   5      -1.856   3.902   3.815  1.00  0.00           H   new
ATOM      0 HG13 ILE A   5      -3.583   3.849   3.519  1.00  0.00           H   new
ATOM      0 HG21 ILE A   5      -1.356   1.892   5.866  1.00  0.00           H   new
ATOM      0 HG22 ILE A   5      -1.518   0.377   4.947  1.00  0.00           H   new
ATOM      0 HG23 ILE A   5      -0.617   1.746   4.254  1.00  0.00           H   new
ATOM      0 HD11 ILE A   5      -3.082   5.176   5.548  1.00  0.00           H   new
ATOM      0 HD12 ILE A   5      -4.013   3.719   5.971  1.00  0.00           H   new
ATOM      0 HD13 ILE A   5      -2.259   3.773   6.271  1.00  0.00           H   new
ATOM    102  N   THR A   6      -3.196  -0.931   3.369  1.00  0.00           N
ATOM    103  CA  THR A   6      -2.770  -2.317   3.471  1.00  0.00           C
ATOM    104  C   THR A   6      -2.545  -2.909   2.079  1.00  0.00           C
ATOM    105  O   THR A   6      -1.557  -3.604   1.848  1.00  0.00           O
ATOM    106  CB  THR A   6      -3.815  -3.074   4.293  1.00  0.00           C
ATOM    107  OG1 THR A   6      -3.724  -2.494   5.591  1.00  0.00           O
ATOM    108  CG2 THR A   6      -3.437  -4.540   4.512  1.00  0.00           C
ATOM      0  H   THR A   6      -4.070  -0.717   3.849  1.00  0.00           H   new
ATOM      0  HA  THR A   6      -1.811  -2.400   3.983  1.00  0.00           H   new
ATOM      0  HB  THR A   6      -4.781  -3.019   3.791  1.00  0.00           H   new
ATOM      0  HG1 THR A   6      -4.353  -1.745   5.660  1.00  0.00           H   new
ATOM      0 HG21 THR A   6      -4.212  -5.031   5.101  1.00  0.00           H   new
ATOM      0 HG22 THR A   6      -3.342  -5.039   3.548  1.00  0.00           H   new
ATOM      0 HG23 THR A   6      -2.487  -4.595   5.044  1.00  0.00           H   new