USER  MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4
USER  MOD reduce.3.24.130724 removed 107 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 NoAdj-H: A   1 GLY H1  : A   1 GLY N   : A  14 ASP C   :(NH2R)
USER  MOD NoAdj-H: A   1 GLY H3  : A   1 GLY N   : A  14 ASP C   :(NH2R)
USER  MOD Single : A   1 GLY N   :NH3+    175:sc=-0.00148   (180deg=-0.0173)
USER  MOD Single : A   4 THR OG1 :   rot  141:sc=   0.935
USER  MOD Single : A   5 LYS NZ  :NH3+    167:sc= -0.0283   (180deg=-0.195)
USER  MOD Single : A   6 SER OG  :   rot   46:sc=  0.0893
USER  MOD -----------------------------------------------------------------
ATOM      1  N   GLY A   1      -7.871  -1.561   4.456  1.00  0.00           N
ATOM      2  CA  GLY A   1      -7.096  -2.553   5.164  1.00  0.00           C
ATOM      3  C   GLY A   1      -6.159  -3.252   4.231  1.00  0.00           C
ATOM      4  O   GLY A   1      -6.184  -4.488   4.099  1.00  0.00           O
ATOM      0  H2  GLY A   1      -8.574  -1.145   5.100  1.00  0.00           H   new
ATOM      0  HA2 GLY A   1      -6.532  -2.077   5.966  1.00  0.00           H   new
ATOM      0  HA3 GLY A   1      -7.763  -3.279   5.630  1.00  0.00           H   new
ATOM      8  N   ARG A   2      -5.347  -2.473   3.570  1.00  0.00           N
ATOM      9  CA  ARG A   2      -4.444  -2.960   2.559  1.00  0.00           C
ATOM     10  C   ARG A   2      -3.351  -1.929   2.351  1.00  0.00           C
ATOM     11  O   ARG A   2      -3.608  -0.732   2.455  1.00  0.00           O
ATOM     12  CB  ARG A   2      -5.252  -3.185   1.272  1.00  0.00           C
ATOM     13  CG  ARG A   2      -4.468  -3.563   0.029  1.00  0.00           C
ATOM     14  CD  ARG A   2      -5.413  -3.774  -1.145  1.00  0.00           C
ATOM     15  NE  ARG A   2      -6.364  -2.655  -1.281  1.00  0.00           N
ATOM     16  CZ  ARG A   2      -6.631  -1.979  -2.398  1.00  0.00           C
ATOM     17  NH1 ARG A   2      -6.061  -2.317  -3.551  1.00  0.00           N
ATOM     18  NH2 ARG A   2      -7.482  -0.966  -2.348  1.00  0.00           N
ATOM      0  H   ARG A   2      -5.292  -1.466   3.720  1.00  0.00           H   new
ATOM      0  HA  ARG A   2      -3.978  -3.900   2.854  1.00  0.00           H   new
ATOM      0  HB2 ARG A   2      -5.984  -3.969   1.463  1.00  0.00           H   new
ATOM      0  HB3 ARG A   2      -5.810  -2.274   1.058  1.00  0.00           H   new
ATOM      0  HG2 ARG A   2      -3.750  -2.778  -0.209  1.00  0.00           H   new
ATOM      0  HG3 ARG A   2      -3.897  -4.473   0.213  1.00  0.00           H   new
ATOM      0  HD2 ARG A   2      -4.836  -3.876  -2.064  1.00  0.00           H   new
ATOM      0  HD3 ARG A   2      -5.963  -4.705  -1.008  1.00  0.00           H   new
ATOM      0  HE  ARG A   2      -6.865  -2.371  -0.439  1.00  0.00           H   new
ATOM      0 HH11 ARG A   2      -5.411  -3.102  -3.588  1.00  0.00           H   new
ATOM      0 HH12 ARG A   2      -6.274  -1.791  -4.399  1.00  0.00           H   new
ATOM      0 HH21 ARG A   2      -7.922  -0.713  -1.463  1.00  0.00           H   new
ATOM      0 HH22 ARG A   2      -7.697  -0.438  -3.194  1.00  0.00           H   new
ATOM     32  N   CYS A   3      -2.156  -2.375   2.094  1.00  0.00           N
ATOM     33  CA  CYS A   3      -1.037  -1.487   1.866  1.00  0.00           C
ATOM     34  C   CYS A   3      -0.246  -2.028   0.705  1.00  0.00           C
ATOM     35  O   CYS A   3      -0.373  -3.213   0.377  1.00  0.00           O
ATOM     36  CB  CYS A   3      -0.125  -1.409   3.112  1.00  0.00           C
ATOM     37  SG  CYS A   3      -0.959  -0.916   4.675  1.00  0.00           S
ATOM      0  H   CYS A   3      -1.922  -3.366   2.035  1.00  0.00           H   new
ATOM      0  HA  CYS A   3      -1.409  -0.484   1.657  1.00  0.00           H   new
ATOM      0  HB2 CYS A   3       0.341  -2.383   3.261  1.00  0.00           H   new
ATOM      0  HB3 CYS A   3       0.677  -0.700   2.909  1.00  0.00           H   new
ATOM     42  N   THR A   4       0.513  -1.196   0.045  1.00  0.00           N
ATOM     43  CA  THR A   4       1.359  -1.683  -0.986  1.00  0.00           C
ATOM     44  C   THR A   4       2.538  -2.415  -0.369  1.00  0.00           C
ATOM     45  O   THR A   4       3.289  -1.862   0.461  1.00  0.00           O
ATOM     46  CB  THR A   4       1.832  -0.575  -1.950  1.00  0.00           C
ATOM     47  OG1 THR A   4       2.304   0.549  -1.214  1.00  0.00           O
ATOM     48  CG2 THR A   4       0.719  -0.140  -2.885  1.00  0.00           C
ATOM      0  H   THR A   4       0.557  -0.190   0.207  1.00  0.00           H   new
ATOM      0  HA  THR A   4       0.776  -2.376  -1.593  1.00  0.00           H   new
ATOM      0  HB  THR A   4       2.643  -0.985  -2.552  1.00  0.00           H   new
ATOM      0  HG1 THR A   4       3.093   0.924  -1.659  1.00  0.00           H   new
ATOM      0 HG21 THR A   4       1.087   0.641  -3.550  1.00  0.00           H   new
ATOM      0 HG22 THR A   4       0.386  -0.993  -3.476  1.00  0.00           H   new
ATOM      0 HG23 THR A   4      -0.117   0.245  -2.301  1.00  0.00           H   new
ATOM     56  N   LYS A   5       2.652  -3.664  -0.719  1.00  0.00           N
ATOM     57  CA  LYS A   5       3.717  -4.504  -0.243  1.00  0.00           C
ATOM     58  C   LYS A   5       4.969  -4.095  -0.983  1.00  0.00           C
ATOM     59  O   LYS A   5       6.081  -4.093  -0.439  1.00  0.00           O
ATOM     60  CB  LYS A   5       3.375  -5.969  -0.516  1.00  0.00           C
ATOM     61  CG  LYS A   5       2.014  -6.382   0.032  1.00  0.00           C
ATOM     62  CD  LYS A   5       1.726  -7.845  -0.229  1.00  0.00           C
ATOM     63  CE  LYS A   5       0.310  -8.232   0.195  1.00  0.00           C
ATOM     64  NZ  LYS A   5      -0.738  -7.535  -0.590  1.00  0.00           N
ATOM      0  H   LYS A   5       2.002  -4.134  -1.349  1.00  0.00           H   new
ATOM      0  HA  LYS A   5       3.863  -4.393   0.831  1.00  0.00           H   new
ATOM      0  HB2 LYS A   5       3.395  -6.145  -1.591  1.00  0.00           H   new
ATOM      0  HB3 LYS A   5       4.144  -6.603  -0.075  1.00  0.00           H   new
ATOM      0  HG2 LYS A   5       1.980  -6.190   1.104  1.00  0.00           H   new
ATOM      0  HG3 LYS A   5       1.236  -5.771  -0.426  1.00  0.00           H   new
ATOM      0  HD2 LYS A   5       1.858  -8.057  -1.290  1.00  0.00           H   new
ATOM      0  HD3 LYS A   5       2.447  -8.459   0.311  1.00  0.00           H   new
ATOM      0  HE2 LYS A   5       0.184  -9.309   0.084  1.00  0.00           H   new
ATOM      0  HE3 LYS A   5       0.177  -8.003   1.252  1.00  0.00           H   new
ATOM      0  HZ1 LYS A   5      -1.658  -7.988  -0.420  1.00  0.00           H   new
ATOM      0  HZ2 LYS A   5      -0.784  -6.538  -0.299  1.00  0.00           H   new
ATOM      0  HZ3 LYS A   5      -0.507  -7.590  -1.603  1.00  0.00           H   new
ATOM     78  N   SER A   6       4.752  -3.692  -2.202  1.00  0.00           N
ATOM     79  CA  SER A   6       5.755  -3.194  -3.059  1.00  0.00           C
ATOM     80  C   SER A   6       5.987  -1.709  -2.764  1.00  0.00           C
ATOM     81  O   SER A   6       5.031  -0.922  -2.658  1.00  0.00           O
ATOM     82  CB  SER A   6       5.300  -3.424  -4.495  1.00  0.00           C
ATOM     83  OG  SER A   6       3.934  -3.041  -4.654  1.00  0.00           O
ATOM      0  H   SER A   6       3.827  -3.708  -2.631  1.00  0.00           H   new
ATOM      0  HA  SER A   6       6.703  -3.708  -2.902  1.00  0.00           H   new
ATOM      0  HB2 SER A   6       5.927  -2.850  -5.178  1.00  0.00           H   new
ATOM      0  HB3 SER A   6       5.422  -4.475  -4.758  1.00  0.00           H   new
ATOM      0  HG  SER A   6       3.789  -2.167  -4.236  1.00  0.00           H   new
ATOM     89  N   ILE A   7       7.236  -1.345  -2.621  1.00  0.00           N
ATOM     90  CA  ILE A   7       7.625   0.018  -2.300  1.00  0.00           C
ATOM     91  C   ILE A   7       7.374   0.966  -3.486  1.00  0.00           C
ATOM     92  O   ILE A   7       7.494   0.554  -4.647  1.00  0.00           O
ATOM     93  CB  ILE A   7       9.114   0.082  -1.876  1.00  0.00           C
ATOM     94  CG1 ILE A   7      10.016  -0.500  -2.987  1.00  0.00           C
ATOM     95  CG2 ILE A   7       9.317  -0.667  -0.560  1.00  0.00           C
ATOM     96  CD1 ILE A   7      11.492  -0.437  -2.686  1.00  0.00           C
ATOM      0  H   ILE A   7       8.023  -1.986  -2.723  1.00  0.00           H   new
ATOM      0  HA  ILE A   7       7.007   0.345  -1.464  1.00  0.00           H   new
ATOM      0  HB  ILE A   7       9.394   1.124  -1.725  1.00  0.00           H   new
ATOM      0 HG12 ILE A   7       9.736  -1.539  -3.158  1.00  0.00           H   new
ATOM      0 HG13 ILE A   7       9.823   0.039  -3.915  1.00  0.00           H   new
ATOM      0 HG21 ILE A   7      10.367  -0.616  -0.271  1.00  0.00           H   new
ATOM      0 HG22 ILE A   7       8.704  -0.210   0.217  1.00  0.00           H   new
ATOM      0 HG23 ILE A   7       9.025  -1.710  -0.686  1.00  0.00           H   new
ATOM      0 HD11 ILE A   7      12.051  -0.866  -3.517  1.00  0.00           H   new
ATOM      0 HD12 ILE A   7      11.791   0.602  -2.545  1.00  0.00           H   new
ATOM      0 HD13 ILE A   7      11.702  -1.001  -1.777  1.00  0.00           H   new
ATOM    108  N   PRO A   8       7.011   2.235  -3.228  1.00  0.00           N
ATOM    109  CA  PRO A   8       6.821   2.779  -1.872  1.00  0.00           C
ATOM    110  C   PRO A   8       5.534   2.256  -1.197  1.00  0.00           C
ATOM    111  O   PRO A   8       4.501   2.071  -1.857  1.00  0.00           O
ATOM    112  CB  PRO A   8       6.725   4.291  -2.109  1.00  0.00           C
ATOM    113  CG  PRO A   8       6.209   4.416  -3.496  1.00  0.00           C
ATOM    114  CD  PRO A   8       6.774   3.256  -4.260  1.00  0.00           C
ATOM      0  HA  PRO A   8       7.628   2.486  -1.201  1.00  0.00           H   new
ATOM      0  HB2 PRO A   8       6.054   4.764  -1.392  1.00  0.00           H   new
ATOM      0  HB3 PRO A   8       7.697   4.772  -2.002  1.00  0.00           H   new
ATOM      0  HG2 PRO A   8       5.119   4.397  -3.509  1.00  0.00           H   new
ATOM      0  HG3 PRO A   8       6.516   5.362  -3.942  1.00  0.00           H   new
ATOM      0  HD2 PRO A   8       6.078   2.901  -5.021  1.00  0.00           H   new
ATOM      0  HD3 PRO A   8       7.697   3.527  -4.773  1.00  0.00           H   new
ATOM    122  N   PRO A   9       5.597   1.979   0.110  1.00  0.00           N
ATOM    123  CA  PRO A   9       4.456   1.477   0.863  1.00  0.00           C
ATOM    124  C   PRO A   9       3.435   2.579   1.198  1.00  0.00           C
ATOM    125  O   PRO A   9       3.762   3.592   1.835  1.00  0.00           O
ATOM    126  CB  PRO A   9       5.092   0.923   2.130  1.00  0.00           C
ATOM    127  CG  PRO A   9       6.315   1.744   2.330  1.00  0.00           C
ATOM    128  CD  PRO A   9       6.798   2.119   0.961  1.00  0.00           C
ATOM      0  HA  PRO A   9       3.886   0.739   0.298  1.00  0.00           H   new
ATOM      0  HB2 PRO A   9       4.416   1.006   2.981  1.00  0.00           H   new
ATOM      0  HB3 PRO A   9       5.338  -0.133   2.020  1.00  0.00           H   new
ATOM      0  HG2 PRO A   9       6.094   2.633   2.922  1.00  0.00           H   new
ATOM      0  HG3 PRO A   9       7.077   1.182   2.871  1.00  0.00           H   new
ATOM      0  HD2 PRO A   9       7.187   3.137   0.939  1.00  0.00           H   new
ATOM      0  HD3 PRO A   9       7.603   1.464   0.628  1.00  0.00           H   new
ATOM    136  N   ARG A  10       2.240   2.392   0.729  1.00  0.00           N
ATOM    137  CA  ARG A  10       1.140   3.285   0.971  1.00  0.00           C
ATOM    138  C   ARG A  10      -0.013   2.449   1.488  1.00  0.00           C
ATOM    139  O   ARG A  10      -0.267   1.367   0.958  1.00  0.00           O
ATOM    140  CB  ARG A  10       0.730   3.962  -0.341  1.00  0.00           C
ATOM    141  CG  ARG A  10      -0.328   5.045  -0.187  1.00  0.00           C
ATOM    142  CD  ARG A  10      -0.797   5.564  -1.539  1.00  0.00           C
ATOM    143  NE  ARG A  10       0.300   6.080  -2.364  1.00  0.00           N
ATOM    144  CZ  ARG A  10       0.151   6.677  -3.553  1.00  0.00           C
ATOM    145  NH1 ARG A  10      -1.064   6.856  -4.072  1.00  0.00           N
ATOM    146  NH2 ARG A  10       1.218   7.084  -4.216  1.00  0.00           N
ATOM      0  H   ARG A  10       1.992   1.590   0.149  1.00  0.00           H   new
ATOM      0  HA  ARG A  10       1.417   4.055   1.691  1.00  0.00           H   new
ATOM      0  HB2 ARG A  10       1.616   4.399  -0.802  1.00  0.00           H   new
ATOM      0  HB3 ARG A  10       0.357   3.201  -1.027  1.00  0.00           H   new
ATOM      0  HG2 ARG A  10      -1.179   4.648   0.366  1.00  0.00           H   new
ATOM      0  HG3 ARG A  10       0.077   5.870   0.400  1.00  0.00           H   new
ATOM      0  HD2 ARG A  10      -1.302   4.761  -2.076  1.00  0.00           H   new
ATOM      0  HD3 ARG A  10      -1.531   6.354  -1.384  1.00  0.00           H   new
ATOM      0  HE  ARG A  10       1.249   5.976  -2.005  1.00  0.00           H   new
ATOM      0 HH11 ARG A  10      -1.888   6.537  -3.563  1.00  0.00           H   new
ATOM      0 HH12 ARG A  10      -1.169   7.312  -4.978  1.00  0.00           H   new
ATOM      0 HH21 ARG A  10       2.148   6.943  -3.822  1.00  0.00           H   new
ATOM      0 HH22 ARG A  10       1.112   7.540  -5.122  1.00  0.00           H   new
ATOM    160  N   CYS A  11      -0.677   2.907   2.506  1.00  0.00           N
ATOM    161  CA  CYS A  11      -1.791   2.183   3.064  1.00  0.00           C
ATOM    162  C   CYS A  11      -3.109   2.793   2.660  1.00  0.00           C
ATOM    163  O   CYS A  11      -3.247   4.025   2.563  1.00  0.00           O
ATOM    164  CB  CYS A  11      -1.666   2.041   4.575  1.00  0.00           C
ATOM    165  SG  CYS A  11      -0.282   0.962   5.087  1.00  0.00           S
ATOM      0  H   CYS A  11      -0.467   3.788   2.975  1.00  0.00           H   new
ATOM      0  HA  CYS A  11      -1.767   1.176   2.647  1.00  0.00           H   new
ATOM      0  HB2 CYS A  11      -1.530   3.029   5.016  1.00  0.00           H   new
ATOM      0  HB3 CYS A  11      -2.598   1.639   4.974  1.00  0.00           H   new
ATOM    170  N   PHE A  12      -4.054   1.936   2.386  1.00  0.00           N
ATOM    171  CA  PHE A  12      -5.355   2.318   1.931  1.00  0.00           C
ATOM    172  C   PHE A  12      -6.364   1.991   3.030  1.00  0.00           C
ATOM    173  O   PHE A  12      -6.194   0.987   3.736  1.00  0.00           O
ATOM    174  CB  PHE A  12      -5.693   1.541   0.651  1.00  0.00           C
ATOM    175  CG  PHE A  12      -4.592   1.573  -0.378  1.00  0.00           C
ATOM    176  CD1 PHE A  12      -3.864   0.428  -0.660  1.00  0.00           C
ATOM    177  CD2 PHE A  12      -4.268   2.745  -1.039  1.00  0.00           C
ATOM    178  CE1 PHE A  12      -2.839   0.451  -1.580  1.00  0.00           C
ATOM    179  CE2 PHE A  12      -3.245   2.771  -1.962  1.00  0.00           C
ATOM    180  CZ  PHE A  12      -2.530   1.624  -2.232  1.00  0.00           C
ATOM      0  H   PHE A  12      -3.933   0.927   2.477  1.00  0.00           H   new
ATOM      0  HA  PHE A  12      -5.386   3.385   1.711  1.00  0.00           H   new
ATOM      0  HB2 PHE A  12      -5.908   0.504   0.910  1.00  0.00           H   new
ATOM      0  HB3 PHE A  12      -6.601   1.955   0.213  1.00  0.00           H   new
ATOM      0  HD1 PHE A  12      -4.103  -0.494  -0.152  1.00  0.00           H   new
ATOM      0  HD2 PHE A  12      -4.822   3.648  -0.829  1.00  0.00           H   new
ATOM      0  HE1 PHE A  12      -2.279  -0.449  -1.789  1.00  0.00           H   new
ATOM      0  HE2 PHE A  12      -3.003   3.691  -2.474  1.00  0.00           H   new
ATOM      0  HZ  PHE A  12      -1.728   1.645  -2.955  1.00  0.00           H   new
ATOM    190  N   PRO A  13      -7.439   2.800   3.175  1.00  0.00           N
ATOM    191  CA  PRO A  13      -8.443   2.643   4.255  1.00  0.00           C
ATOM    192  C   PRO A  13      -9.225   1.316   4.224  1.00  0.00           C
ATOM    193  O   PRO A  13     -10.014   1.039   5.126  1.00  0.00           O
ATOM    194  CB  PRO A  13      -9.408   3.818   4.034  1.00  0.00           C
ATOM    195  CG  PRO A  13      -8.658   4.783   3.187  1.00  0.00           C
ATOM    196  CD  PRO A  13      -7.763   3.957   2.317  1.00  0.00           C
ATOM      0  HA  PRO A  13      -7.945   2.633   5.224  1.00  0.00           H   new
ATOM      0  HB2 PRO A  13     -10.323   3.489   3.541  1.00  0.00           H   new
ATOM      0  HB3 PRO A  13      -9.701   4.270   4.981  1.00  0.00           H   new
ATOM      0  HG2 PRO A  13      -9.339   5.386   2.586  1.00  0.00           H   new
ATOM      0  HG3 PRO A  13      -8.078   5.473   3.801  1.00  0.00           H   new
ATOM      0  HD2 PRO A  13      -8.264   3.650   1.399  1.00  0.00           H   new
ATOM      0  HD3 PRO A  13      -6.868   4.505   2.024  1.00  0.00           H   new
ATOM    204  N   ASP A  14      -9.012   0.499   3.206  1.00  0.00           N
ATOM    205  CA  ASP A  14      -9.720  -0.778   3.098  1.00  0.00           C
ATOM    206  C   ASP A  14      -8.955  -1.908   3.786  1.00  0.00           C
ATOM    207  O   ASP A  14      -9.359  -3.080   3.723  1.00  0.00           O
ATOM    208  CB  ASP A  14     -10.030  -1.151   1.634  1.00  0.00           C
ATOM    209  CG  ASP A  14      -8.809  -1.445   0.789  1.00  0.00           C
ATOM    210  OD1 ASP A  14      -8.437  -2.624   0.636  1.00  0.00           O
ATOM    211  OD2 ASP A  14      -8.233  -0.511   0.225  1.00  0.00           O
ATOM      0  H   ASP A  14      -8.361   0.690   2.445  1.00  0.00           H   new
ATOM      0  HA  ASP A  14     -10.671  -0.646   3.614  1.00  0.00           H   new
ATOM      0  HB2 ASP A  14     -10.681  -2.025   1.625  1.00  0.00           H   new
ATOM      0  HB3 ASP A  14     -10.586  -0.334   1.174  1.00  0.00           H   new
TER     216      ASP A  14